------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 11/04/2008 at 17:05:25 [-O]verwriting output File Assignments: | MDIN: fib_heat1.in | MDOUT: fib_heat1.out |INPCRD: fib_min221.rst | PARM: fib_lin.prmtop |RESTRT: fib_heat1.rst | REFC: fib_min221.rst | MDVEL: mdvel | MDEN: mden | MDCRD: fib_heat1.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 1 heating of dimerc40 0 to 300K &cntrl imin=0, irest=0, ntx=1, nstlim=100000, dt=0.002,gbsa =1,surften=0.005, ntc=2, ntf=2,ntr=1, ntt=3, gamma_ln =5.0, tempi=0.000, temp0=300.19, ntpr=500, ntwx=500, ntwr = 500, ntb=0, igb=1,nmropt=1, cut=16, restraint_wt=1.0, restraintmask=':1-100' / &wt type= 'REST', istep1 =0, istep2=0, value1=1.0, value2=1.0, / &wt type='END' / DISANG=rst END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI | New format PARM file being parsed. | Version = 1.000 Date = 10/31/08 Time = 16:06:01 NATOM = 2452 NTYPES = 14 NBONH = 1248 MBONA = 1215 NTHETH = 2835 MTHETA = 1634 NPHIH = 5166 MPHIA = 3101 NHPARM = 0 NPARM = 0 NNB = 13398 NRES = 169 NBONA = 1215 NTHETA = 1634 NPHIA = 3101 NUMBND = 32 NUMANG = 66 NPTRA = 33 NATYP = 23 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are modified Bondi radii (mbondi) | Memory Use Allocated | Real 157352 | Hollerith 14883 | Integer 241606 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 2231 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 1, iesp = 0 dielc = 1.00000, cut = 16.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 alpb = 0 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.19000, tempi = 0.00000, gamma_ln= 5.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES | INFO: Old style inpcrd file read Mask :1-100; matches 1434 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: REST 0 0 1.000000 1.000000 0 0 RESTRAINTS: Requested file redirections: DISANG = rst Restraints will be read from file: rst Here are comments from the DISANG input file: # rest file for protein Number of restraints read = 1 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 1236 2452 | Running AMBER/MPI version on 2 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -3141.1645 EKtot = 0.0000 EPtot = -3141.1645 BOND = 60.3776 ANGLE = 264.0010 DIHED = 1401.7332 1-4 NB = 565.8497 1-4 EEL = 9600.8429 VDWAALS = -743.1204 EELEC = -11813.4302 EGB = -3137.8071 RESTRAINT = 613.2254 ESURF= 47.1634 EAMBER (non-restraint) = -3754.3899 ------------------------------------------------------------------------------ NMR restraints: Bond = 613.225 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = 83.8630 EKtot = 1840.6345 EPtot = -1756.7715 BOND = 460.8248 ANGLE = 1246.3804 DIHED = 1589.7858 1-4 NB = 530.9793 1-4 EEL = 9475.7026 VDWAALS = -1031.1759 EELEC = -12082.8600 EGB = -2777.8307 RESTRAINT = 781.7998 ESURF= 49.6226 EAMBER (non-restraint) = -2538.5713 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.849 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.210273 0.077157 0.759367 NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 292.58 PRESS = 0.0 Etot = 137.5464 EKtot = 1775.6131 EPtot = -1638.0668 BOND = 469.8271 ANGLE = 1317.3026 DIHED = 1596.9037 1-4 NB = 534.5059 1-4 EEL = 9491.0774 VDWAALS = -1002.5487 EELEC = -11623.6196 EGB = -3263.7694 RESTRAINT = 792.6041 ESURF= 49.6502 EAMBER (non-restraint) = -2430.6709 ------------------------------------------------------------------------------ NMR restraints: Bond = 408.116 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = 94.6697 EKtot = 1841.6536 EPtot = -1746.9839 BOND = 466.4741 ANGLE = 1194.4047 DIHED = 1595.6510 1-4 NB = 549.7274 1-4 EEL = 9496.4771 VDWAALS = -1005.1429 EELEC = -11974.9629 EGB = -2900.4984 RESTRAINT = 781.0011 ESURF= 49.8849 EAMBER (non-restraint) = -2527.9850 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.185 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.406679 -0.185906 0.315055 NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 310.27 PRESS = 0.0 Etot = 215.7740 EKtot = 1882.9759 EPtot = -1667.2019 BOND = 487.7879 ANGLE = 1250.3173 DIHED = 1570.0966 1-4 NB = 543.4976 1-4 EEL = 9491.9862 VDWAALS = -968.8304 EELEC = -11959.1456 EGB = -2928.8507 RESTRAINT = 794.9755 ESURF= 50.9637 EAMBER (non-restraint) = -2462.1775 ------------------------------------------------------------------------------ NMR restraints: Bond = 398.133 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 295.18 PRESS = 0.0 Etot = 60.6389 EKtot = 1791.3946 EPtot = -1730.7557 BOND = 458.5919 ANGLE = 1246.2826 DIHED = 1576.3769 1-4 NB = 537.8781 1-4 EEL = 9491.6533 VDWAALS = -1009.5995 EELEC = -11751.3265 EGB = -3118.2205 RESTRAINT = 787.5394 ESURF= 50.0685 EAMBER (non-restraint) = -2518.2951 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.042 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.030963 -0.194642 0.238475 NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = 69.4742 EKtot = 1849.0102 EPtot = -1779.5360 BOND = 488.3489 ANGLE = 1180.5473 DIHED = 1571.8312 1-4 NB = 538.4332 1-4 EEL = 9459.2491 VDWAALS = -995.6410 EELEC = -12250.2853 EGB = -2598.2313 RESTRAINT = 776.6027 ESURF= 49.6092 EAMBER (non-restraint) = -2556.1387 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.612 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = 107.7160 EKtot = 1841.9059 EPtot = -1734.1899 BOND = 484.1745 ANGLE = 1213.3121 DIHED = 1617.2488 1-4 NB = 537.0990 1-4 EEL = 9475.2225 VDWAALS = -1003.0086 EELEC = -12087.5890 EGB = -2804.0466 RESTRAINT = 783.7701 ESURF= 49.6273 EAMBER (non-restraint) = -2517.9600 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.468 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.092212 0.061586 -0.141576 NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = 128.0574 EKtot = 1817.0583 EPtot = -1689.0009 BOND = 471.3835 ANGLE = 1251.6007 DIHED = 1581.1532 1-4 NB = 535.5129 1-4 EEL = 9486.3295 VDWAALS = -1006.5822 EELEC = -11781.5689 EGB = -3071.6004 RESTRAINT = 795.0191 ESURF= 49.7516 EAMBER (non-restraint) = -2484.0201 ------------------------------------------------------------------------------ NMR restraints: Bond = 408.433 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = 36.7810 EKtot = 1830.9937 EPtot = -1794.2126 BOND = 446.6123 ANGLE = 1251.0439 DIHED = 1564.0845 1-4 NB = 533.1690 1-4 EEL = 9485.4569 VDWAALS = -998.7100 EELEC = -12146.3948 EGB = -2739.1234 RESTRAINT = 759.0248 ESURF= 50.6242 EAMBER (non-restraint) = -2553.2374 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.182 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.063255 0.041096 -0.165013 NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = 72.4049 EKtot = 1823.2814 EPtot = -1750.8764 BOND = 480.6360 ANGLE = 1194.8513 DIHED = 1583.5205 1-4 NB = 543.5420 1-4 EEL = 9557.6055 VDWAALS = -1003.0993 EELEC = -12481.5138 EGB = -2451.9058 RESTRAINT = 777.0235 ESURF= 48.4637 EAMBER (non-restraint) = -2527.8999 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.909 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 297.06 PRESS = 0.0 Etot = 4.0497 EKtot = 1802.8139 EPtot = -1798.7642 BOND = 458.6946 ANGLE = 1206.9312 DIHED = 1575.6107 1-4 NB = 536.7573 1-4 EEL = 9545.8804 VDWAALS = -998.7323 EELEC = -12232.5533 EGB = -2694.2357 RESTRAINT = 753.5151 ESURF= 49.3678 EAMBER (non-restraint) = -2552.2793 ------------------------------------------------------------------------------ NMR restraints: Bond = 422.094 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.043813 -0.441449 0.433562 NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 307.90 PRESS = 0.0 Etot = 169.4448 EKtot = 1868.6343 EPtot = -1699.1896 BOND = 475.8988 ANGLE = 1277.1934 DIHED = 1575.0983 1-4 NB = 537.9466 1-4 EEL = 9480.1919 VDWAALS = -1004.7960 EELEC = -11940.3850 EGB = -2927.4023 RESTRAINT = 776.9455 ESURF= 50.1192 EAMBER (non-restraint) = -2476.1351 ------------------------------------------------------------------------------ NMR restraints: Bond = 421.203 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = 75.7430 EKtot = 1827.6646 EPtot = -1751.9216 BOND = 474.0747 ANGLE = 1261.9655 DIHED = 1560.4270 1-4 NB = 530.4188 1-4 EEL = 9438.1096 VDWAALS = -994.6584 EELEC = -11826.5373 EGB = -3037.3718 RESTRAINT = 791.8243 ESURF= 49.8260 EAMBER (non-restraint) = -2543.7460 ------------------------------------------------------------------------------ NMR restraints: Bond = 418.828 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.124233 0.476605 1.140544 NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 293.76 PRESS = 0.0 Etot = 91.9580 EKtot = 1782.8099 EPtot = -1690.8519 BOND = 469.4691 ANGLE = 1263.2602 DIHED = 1599.0648 1-4 NB = 549.4677 1-4 EEL = 9495.5582 VDWAALS = -992.4520 EELEC = -12390.7089 EGB = -2517.9440 RESTRAINT = 783.3820 ESURF= 50.0509 EAMBER (non-restraint) = -2474.2339 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.261 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 308.08 PRESS = 0.0 Etot = 144.7068 EKtot = 1869.7011 EPtot = -1724.9943 BOND = 480.9993 ANGLE = 1235.2535 DIHED = 1561.0258 1-4 NB = 536.9293 1-4 EEL = 9511.2978 VDWAALS = -988.4777 EELEC = -11878.5069 EGB = -3024.4867 RESTRAINT = 790.8060 ESURF= 50.1651 EAMBER (non-restraint) = -2515.8004 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.208 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.130939 -0.013973 0.730292 NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 295.66 PRESS = 0.0 Etot = 42.0329 EKtot = 1794.2995 EPtot = -1752.2667 BOND = 468.5222 ANGLE = 1272.4128 DIHED = 1560.0972 1-4 NB = 522.8233 1-4 EEL = 9455.9967 VDWAALS = -980.7479 EELEC = -12479.4951 EGB = -2406.2313 RESTRAINT = 784.4404 ESURF= 49.9151 EAMBER (non-restraint) = -2536.7070 ------------------------------------------------------------------------------ NMR restraints: Bond = 421.133 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = 116.4034 EKtot = 1832.0411 EPtot = -1715.6377 BOND = 453.6641 ANGLE = 1216.0923 DIHED = 1601.4035 1-4 NB = 539.7977 1-4 EEL = 9507.9610 VDWAALS = -1001.1294 EELEC = -12179.2474 EGB = -2702.6331 RESTRAINT = 797.8221 ESURF= 50.6317 EAMBER (non-restraint) = -2513.4598 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.760 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.160836 -0.055535 -0.101781 NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 289.07 PRESS = 0.0 Etot = -47.0011 EKtot = 1754.3174 EPtot = -1801.3185 BOND = 481.6711 ANGLE = 1176.5709 DIHED = 1584.5062 1-4 NB = 522.1856 1-4 EEL = 9470.8252 VDWAALS = -1018.7259 EELEC = -11885.4508 EGB = -2961.9303 RESTRAINT = 780.0621 ESURF= 48.9674 EAMBER (non-restraint) = -2581.3806 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.477 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = 81.1870 EKtot = 1827.1407 EPtot = -1745.9537 BOND = 472.2362 ANGLE = 1247.6468 DIHED = 1560.2353 1-4 NB = 548.6893 1-4 EEL = 9488.0600 VDWAALS = -1000.6069 EELEC = -12392.7980 EGB = -2496.2340 RESTRAINT = 778.2769 ESURF= 48.5407 EAMBER (non-restraint) = -2524.2306 ------------------------------------------------------------------------------ NMR restraints: Bond = 418.628 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.200514 -0.158982 -0.151287 NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = 88.6726 EKtot = 1827.4769 EPtot = -1738.8044 BOND = 483.6297 ANGLE = 1256.8552 DIHED = 1570.8021 1-4 NB = 513.0906 1-4 EEL = 9524.0472 VDWAALS = -1010.1660 EELEC = -11928.4391 EGB = -2993.3290 RESTRAINT = 795.2488 ESURF= 49.4562 EAMBER (non-restraint) = -2534.0531 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.550 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 21.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = 90.6163 EKtot = 1822.8875 EPtot = -1732.2712 BOND = 483.2035 ANGLE = 1236.2756 DIHED = 1550.7337 1-4 NB = 540.4466 1-4 EEL = 9529.7264 VDWAALS = -999.4302 EELEC = -12210.7052 EGB = -2698.8321 RESTRAINT = 786.6595 ESURF= 49.6511 EAMBER (non-restraint) = -2518.9307 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.857 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.386484 -0.003635 0.052633 NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 294.21 PRESS = 0.0 Etot = -0.5881 EKtot = 1785.5556 EPtot = -1786.1437 BOND = 440.2857 ANGLE = 1224.0780 DIHED = 1572.9184 1-4 NB = 552.7195 1-4 EEL = 9532.6831 VDWAALS = -1000.2249 EELEC = -12335.1176 EGB = -2581.4246 RESTRAINT = 758.5802 ESURF= 49.3586 EAMBER (non-restraint) = -2544.7239 ------------------------------------------------------------------------------ NMR restraints: Bond = 418.573 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 23.000 TEMP(K) = 299.18 PRESS = 0.0 Etot = 6.7453 EKtot = 1815.7142 EPtot = -1808.9689 BOND = 491.7295 ANGLE = 1200.4144 DIHED = 1563.3290 1-4 NB = 523.6532 1-4 EEL = 9459.1367 VDWAALS = -1017.7449 EELEC = -12269.0493 EGB = -2583.5966 RESTRAINT = 773.5208 ESURF= 49.6383 EAMBER (non-restraint) = -2582.4896 ------------------------------------------------------------------------------ NMR restraints: Bond = 423.963 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.022099 -0.262049 -0.076234 NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 298.43 PRESS = 0.0 Etot = 37.4207 EKtot = 1811.1225 EPtot = -1773.7018 BOND = 492.2509 ANGLE = 1204.9014 DIHED = 1564.1744 1-4 NB = 527.5613 1-4 EEL = 9513.7263 VDWAALS = -1012.4618 EELEC = -11900.4224 EGB = -2984.8211 RESTRAINT = 771.5438 ESURF= 49.8454 EAMBER (non-restraint) = -2545.2456 ------------------------------------------------------------------------------ NMR restraints: Bond = 419.094 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 25.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = 87.6020 EKtot = 1850.7926 EPtot = -1763.1906 BOND = 439.8202 ANGLE = 1254.3253 DIHED = 1544.3221 1-4 NB = 548.7998 1-4 EEL = 9507.9826 VDWAALS = -981.8511 EELEC = -12028.0026 EGB = -2870.3836 RESTRAINT = 771.9963 ESURF= 49.8004 EAMBER (non-restraint) = -2535.1869 ------------------------------------------------------------------------------ NMR restraints: Bond = 417.687 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.071771 -0.225343 0.547541 NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = 56.4324 EKtot = 1828.3245 EPtot = -1771.8922 BOND = 449.7828 ANGLE = 1247.7290 DIHED = 1565.4246 1-4 NB = 534.3528 1-4 EEL = 9487.4587 VDWAALS = -985.0296 EELEC = -11993.3253 EGB = -2889.0209 RESTRAINT = 761.1579 ESURF= 49.5779 EAMBER (non-restraint) = -2533.0501 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.847 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 27.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = 61.5626 EKtot = 1827.2530 EPtot = -1765.6903 BOND = 460.1859 ANGLE = 1250.9175 DIHED = 1559.8404 1-4 NB = 542.8225 1-4 EEL = 9519.2989 VDWAALS = -994.3087 EELEC = -12090.0577 EGB = -2835.2858 RESTRAINT = 771.3756 ESURF= 49.5211 EAMBER (non-restraint) = -2537.0659 ------------------------------------------------------------------------------ NMR restraints: Bond = 427.136 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.244168 0.014900 -0.649958 NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = 102.2141 EKtot = 1823.5120 EPtot = -1721.2980 BOND = 495.8345 ANGLE = 1263.0984 DIHED = 1542.6295 1-4 NB = 528.6713 1-4 EEL = 9453.8355 VDWAALS = -1000.5722 EELEC = -11640.6879 EGB = -3183.3677 RESTRAINT = 769.2625 ESURF= 49.9982 EAMBER (non-restraint) = -2490.5604 ------------------------------------------------------------------------------ NMR restraints: Bond = 428.485 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 29.000 TEMP(K) = 306.21 PRESS = 0.0 Etot = 113.2179 EKtot = 1858.3421 EPtot = -1745.1241 BOND = 492.7465 ANGLE = 1214.4755 DIHED = 1553.3353 1-4 NB = 528.2092 1-4 EEL = 9505.9754 VDWAALS = -973.3622 EELEC = -12189.4941 EGB = -2703.3433 RESTRAINT = 775.6016 ESURF= 50.7320 EAMBER (non-restraint) = -2520.7257 ------------------------------------------------------------------------------ NMR restraints: Bond = 417.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.296187 -0.460047 -0.244978 NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 296.48 PRESS = 0.0 Etot = 61.4166 EKtot = 1799.3105 EPtot = -1737.8939 BOND = 454.5366 ANGLE = 1232.1080 DIHED = 1571.0980 1-4 NB = 527.7258 1-4 EEL = 9485.2061 VDWAALS = -981.6426 EELEC = -11977.2987 EGB = -2885.8873 RESTRAINT = 785.4013 ESURF= 50.8588 EAMBER (non-restraint) = -2523.2952 ------------------------------------------------------------------------------ NMR restraints: Bond = 419.051 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 31.000 TEMP(K) = 299.17 PRESS = 0.0 Etot = 78.9790 EKtot = 1815.6046 EPtot = -1736.6256 BOND = 468.8547 ANGLE = 1258.7838 DIHED = 1559.2729 1-4 NB = 530.3136 1-4 EEL = 9476.7310 VDWAALS = -991.7334 EELEC = -11918.3641 EGB = -2942.1934 RESTRAINT = 770.9286 ESURF= 50.7806 EAMBER (non-restraint) = -2507.5542 ------------------------------------------------------------------------------ NMR restraints: Bond = 421.394 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.285284 -0.043803 0.244465 NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 292.91 PRESS = 0.0 Etot = 9.8923 EKtot = 1777.6400 EPtot = -1767.7476 BOND = 453.9263 ANGLE = 1244.1235 DIHED = 1539.3506 1-4 NB = 529.7877 1-4 EEL = 9495.3715 VDWAALS = -992.1446 EELEC = -12094.4055 EGB = -2763.1452 RESTRAINT = 769.4011 ESURF= 49.9871 EAMBER (non-restraint) = -2537.1487 ------------------------------------------------------------------------------ NMR restraints: Bond = 421.341 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 33.000 TEMP(K) = 307.88 PRESS = 0.0 Etot = 73.9816 EKtot = 1868.4605 EPtot = -1794.4789 BOND = 452.6157 ANGLE = 1208.5146 DIHED = 1564.4791 1-4 NB = 536.9216 1-4 EEL = 9494.4355 VDWAALS = -969.7752 EELEC = -12376.8453 EGB = -2542.8100 RESTRAINT = 787.2347 ESURF= 50.7503 EAMBER (non-restraint) = -2581.7135 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.330 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.056955 0.417600 0.047880 NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 299.24 PRESS = 0.0 Etot = 14.5546 EKtot = 1816.0448 EPtot = -1801.4902 BOND = 466.4352 ANGLE = 1198.0251 DIHED = 1575.3426 1-4 NB = 536.7343 1-4 EEL = 9508.3014 VDWAALS = -998.7239 EELEC = -12254.6440 EGB = -2642.7768 RESTRAINT = 759.6291 ESURF= 50.1869 EAMBER (non-restraint) = -2561.1193 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.088 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 35.000 TEMP(K) = 298.34 PRESS = 0.0 Etot = 129.5874 EKtot = 1810.6133 EPtot = -1681.0258 BOND = 461.5265 ANGLE = 1254.1535 DIHED = 1576.4398 1-4 NB = 549.3846 1-4 EEL = 9503.5538 VDWAALS = -971.1678 EELEC = -11840.5944 EGB = -3073.3862 RESTRAINT = 808.3497 ESURF= 50.7146 EAMBER (non-restraint) = -2489.3755 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.325 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.022591 -0.255877 0.681219 NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 307.23 PRESS = 0.0 Etot = 82.3627 EKtot = 1864.5316 EPtot = -1782.1688 BOND = 473.0690 ANGLE = 1235.1732 DIHED = 1517.4290 1-4 NB = 535.0903 1-4 EEL = 9487.5503 VDWAALS = -1003.4727 EELEC = -11973.8021 EGB = -2899.3918 RESTRAINT = 795.8337 ESURF= 50.3523 EAMBER (non-restraint) = -2578.0025 ------------------------------------------------------------------------------ NMR restraints: Bond = 414.403 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 37.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = 102.3477 EKtot = 1828.0273 EPtot = -1725.6795 BOND = 461.5918 ANGLE = 1292.2673 DIHED = 1543.4507 1-4 NB = 522.3074 1-4 EEL = 9482.1905 VDWAALS = -1022.5698 EELEC = -12208.7305 EGB = -2633.4822 RESTRAINT = 787.6458 ESURF= 49.6495 EAMBER (non-restraint) = -2513.3253 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.738 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.447901 -0.000902 -0.196335 NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 291.64 PRESS = 0.0 Etot = -4.7529 EKtot = 1769.9400 EPtot = -1774.6929 BOND = 452.0881 ANGLE = 1246.3547 DIHED = 1567.1256 1-4 NB = 521.3339 1-4 EEL = 9492.9577 VDWAALS = -991.5645 EELEC = -11556.4696 EGB = -3336.1797 RESTRAINT = 779.2688 ESURF= 50.3921 EAMBER (non-restraint) = -2553.9617 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.281 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 39.000 TEMP(K) = 298.87 PRESS = 0.0 Etot = 29.8499 EKtot = 1813.7771 EPtot = -1783.9273 BOND = 443.2626 ANGLE = 1254.0611 DIHED = 1578.5713 1-4 NB = 527.0214 1-4 EEL = 9523.7332 VDWAALS = -1019.6399 EELEC = -12497.8336 EGB = -2413.7202 RESTRAINT = 770.7336 ESURF= 49.8831 EAMBER (non-restraint) = -2554.6609 ------------------------------------------------------------------------------ NMR restraints: Bond = 420.413 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.534366 0.623781 -0.244384 NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 305.04 PRESS = 0.0 Etot = 50.2409 EKtot = 1851.2440 EPtot = -1801.0031 BOND = 492.4650 ANGLE = 1193.5453 DIHED = 1550.4906 1-4 NB = 533.0718 1-4 EEL = 9503.4910 VDWAALS = -977.1689 EELEC = -12721.9538 EGB = -2209.8599 RESTRAINT = 784.4091 ESURF= 50.5066 EAMBER (non-restraint) = -2585.4122 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.761 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 41.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = 136.1792 EKtot = 1841.4105 EPtot = -1705.2313 BOND = 477.3305 ANGLE = 1203.1393 DIHED = 1574.0589 1-4 NB = 548.3257 1-4 EEL = 9510.7228 VDWAALS = -973.3165 EELEC = -12135.4974 EGB = -2739.2089 RESTRAINT = 779.0940 ESURF= 50.1203 EAMBER (non-restraint) = -2484.3253 ------------------------------------------------------------------------------ NMR restraints: Bond = 408.247 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.379491 -0.109840 0.229870 NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 298.81 PRESS = 0.0 Etot = 124.2517 EKtot = 1813.4558 EPtot = -1689.2041 BOND = 492.2304 ANGLE = 1251.5141 DIHED = 1565.8782 1-4 NB = 544.9317 1-4 EEL = 9514.0620 VDWAALS = -1013.1474 EELEC = -12504.3587 EGB = -2385.9414 RESTRAINT = 795.3841 ESURF= 50.2430 EAMBER (non-restraint) = -2484.5882 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.365 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 43.000 TEMP(K) = 291.97 PRESS = 0.0 Etot = 62.5734 EKtot = 1771.9337 EPtot = -1709.3602 BOND = 470.1361 ANGLE = 1282.6237 DIHED = 1544.3353 1-4 NB = 536.7960 1-4 EEL = 9536.4325 VDWAALS = -987.2231 EELEC = -12022.7929 EGB = -2897.9842 RESTRAINT = 777.9656 ESURF= 50.3507 EAMBER (non-restraint) = -2487.3258 ------------------------------------------------------------------------------ NMR restraints: Bond = 421.003 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.305970 0.057078 0.524328 NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = 56.8214 EKtot = 1820.0819 EPtot = -1763.2605 BOND = 450.7109 ANGLE = 1242.4643 DIHED = 1538.9724 1-4 NB = 531.4909 1-4 EEL = 9510.6138 VDWAALS = -985.4099 EELEC = -12119.8756 EGB = -2764.9186 RESTRAINT = 781.5435 ESURF= 51.1477 EAMBER (non-restraint) = -2544.8040 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.740 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 45.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = 73.1426 EKtot = 1843.7705 EPtot = -1770.6279 BOND = 475.2743 ANGLE = 1243.9467 DIHED = 1551.9581 1-4 NB = 528.5690 1-4 EEL = 9484.2769 VDWAALS = -1003.4712 EELEC = -11855.5626 EGB = -3020.0249 RESTRAINT = 774.8569 ESURF= 49.5488 EAMBER (non-restraint) = -2545.4848 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.129 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.237573 -0.072299 -0.095528 NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 315.56 PRESS = 0.0 Etot = 34.4935 EKtot = 1915.1105 EPtot = -1880.6170 BOND = 436.5511 ANGLE = 1162.3058 DIHED = 1575.2109 1-4 NB = 537.3342 1-4 EEL = 9471.1356 VDWAALS = -1017.2809 EELEC = -12265.2456 EGB = -2605.8636 RESTRAINT = 774.5717 ESURF= 50.6638 EAMBER (non-restraint) = -2655.1888 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.586 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 47.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = 26.3651 EKtot = 1829.1740 EPtot = -1802.8089 BOND = 466.4715 ANGLE = 1212.0890 DIHED = 1555.9449 1-4 NB = 531.5490 1-4 EEL = 9495.6710 VDWAALS = -1011.7224 EELEC = -11744.4478 EGB = -3148.6116 RESTRAINT = 789.6342 ESURF= 50.6132 EAMBER (non-restraint) = -2592.4431 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.107 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.325310 0.122941 0.532190 NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 305.91 PRESS = 0.0 Etot = 104.4774 EKtot = 1856.5252 EPtot = -1752.0478 BOND = 482.7431 ANGLE = 1224.5569 DIHED = 1566.1249 1-4 NB = 540.4753 1-4 EEL = 9502.0261 VDWAALS = -1008.4614 EELEC = -12000.3713 EGB = -2896.3902 RESTRAINT = 787.0928 ESURF= 50.1560 EAMBER (non-restraint) = -2539.1406 ------------------------------------------------------------------------------ NMR restraints: Bond = 417.893 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 49.000 TEMP(K) = 297.05 PRESS = 0.0 Etot = 56.7259 EKtot = 1802.7343 EPtot = -1746.0084 BOND = 468.1041 ANGLE = 1223.0385 DIHED = 1571.6048 1-4 NB = 542.3459 1-4 EEL = 9540.4087 VDWAALS = -1008.7626 EELEC = -12107.8617 EGB = -2803.6192 RESTRAINT = 777.7872 ESURF= 50.9458 EAMBER (non-restraint) = -2523.7957 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.679 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.194138 0.831246 -0.073516 NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 295.72 PRESS = 0.0 Etot = 70.1315 EKtot = 1794.7041 EPtot = -1724.5726 BOND = 477.2647 ANGLE = 1210.1555 DIHED = 1572.9065 1-4 NB = 543.9573 1-4 EEL = 9504.9361 VDWAALS = -978.2504 EELEC = -11861.6134 EGB = -3031.0184 RESTRAINT = 786.8946 ESURF= 50.1949 EAMBER (non-restraint) = -2511.4672 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.412 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25500 TIME(PS) = 51.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = 86.1150 EKtot = 1835.6320 EPtot = -1749.5170 BOND = 473.7793 ANGLE = 1217.7088 DIHED = 1585.7411 1-4 NB = 537.4314 1-4 EEL = 9507.2913 VDWAALS = -1005.1432 EELEC = -11769.9321 EGB = -3131.3630 RESTRAINT = 784.6867 ESURF= 50.2827 EAMBER (non-restraint) = -2534.2037 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.725 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.116121 0.098508 -0.309114 NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 291.57 PRESS = 0.0 Etot = 42.8267 EKtot = 1769.4762 EPtot = -1726.6495 BOND = 482.1428 ANGLE = 1252.8428 DIHED = 1551.6134 1-4 NB = 533.7400 1-4 EEL = 9512.8638 VDWAALS = -998.1435 EELEC = -12552.8504 EGB = -2344.5945 RESTRAINT = 785.8512 ESURF= 49.8848 EAMBER (non-restraint) = -2512.5007 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.765 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26500 TIME(PS) = 53.000 TEMP(K) = 294.49 PRESS = 0.0 Etot = -6.1249 EKtot = 1787.2511 EPtot = -1793.3760 BOND = 448.1861 ANGLE = 1226.7500 DIHED = 1558.2750 1-4 NB = 524.6634 1-4 EEL = 9565.3706 VDWAALS = -999.6939 EELEC = -11973.3677 EGB = -2970.4980 RESTRAINT = 777.7412 ESURF= 49.1973 EAMBER (non-restraint) = -2571.1172 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.071 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.070772 -0.113914 -0.458567 NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 305.43 PRESS = 0.0 Etot = 77.4124 EKtot = 1853.6032 EPtot = -1776.1907 BOND = 446.3786 ANGLE = 1208.3648 DIHED = 1587.3005 1-4 NB = 535.2462 1-4 EEL = 9532.6160 VDWAALS = -1004.1603 EELEC = -12111.1197 EGB = -2788.6333 RESTRAINT = 768.1991 ESURF= 49.6172 EAMBER (non-restraint) = -2544.3898 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.435 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27500 TIME(PS) = 55.000 TEMP(K) = 294.31 PRESS = 0.0 Etot = 67.9071 EKtot = 1786.1379 EPtot = -1718.2308 BOND = 495.7691 ANGLE = 1272.5630 DIHED = 1573.9790 1-4 NB = 528.3443 1-4 EEL = 9497.0009 VDWAALS = -1010.1149 EELEC = -11981.9937 EGB = -2920.7520 RESTRAINT = 776.8968 ESURF= 50.0767 EAMBER (non-restraint) = -2495.1275 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.852 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.172450 -0.438120 -0.026989 NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = 113.8257 EKtot = 1851.3669 EPtot = -1737.5412 BOND = 511.6830 ANGLE = 1247.2132 DIHED = 1562.5071 1-4 NB = 521.8449 1-4 EEL = 9457.8946 VDWAALS = -995.0299 EELEC = -12049.4703 EGB = -2824.2895 RESTRAINT = 779.4651 ESURF= 50.6407 EAMBER (non-restraint) = -2517.0063 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.649 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28500 TIME(PS) = 57.000 TEMP(K) = 306.94 PRESS = 0.0 Etot = 31.7369 EKtot = 1862.8029 EPtot = -1831.0660 BOND = 459.6234 ANGLE = 1162.7207 DIHED = 1562.6063 1-4 NB = 541.1798 1-4 EEL = 9534.4289 VDWAALS = -1006.5396 EELEC = -12085.1400 EGB = -2840.6939 RESTRAINT = 790.8156 ESURF= 49.9328 EAMBER (non-restraint) = -2621.8816 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.601 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.087730 0.128837 -0.975190 NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = 73.1539 EKtot = 1824.0284 EPtot = -1750.8745 BOND = 444.3609 ANGLE = 1215.3357 DIHED = 1565.2892 1-4 NB = 535.1977 1-4 EEL = 9511.4862 VDWAALS = -984.1754 EELEC = -12150.1005 EGB = -2737.9975 RESTRAINT = 799.1831 ESURF= 50.5462 EAMBER (non-restraint) = -2550.0575 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.534 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29500 TIME(PS) = 59.000 TEMP(K) = 306.68 PRESS = 0.0 Etot = 138.4323 EKtot = 1861.1769 EPtot = -1722.7446 BOND = 446.2627 ANGLE = 1250.2037 DIHED = 1547.0939 1-4 NB = 533.1099 1-4 EEL = 9537.7823 VDWAALS = -1011.0457 EELEC = -12006.9537 EGB = -2874.5671 RESTRAINT = 804.5505 ESURF= 50.8188 EAMBER (non-restraint) = -2527.2951 ------------------------------------------------------------------------------ NMR restraints: Bond = 390.026 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.022974 -0.648139 -0.090665 NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = 77.7024 EKtot = 1833.5443 EPtot = -1755.8419 BOND = 488.8616 ANGLE = 1234.5016 DIHED = 1579.4680 1-4 NB = 526.0624 1-4 EEL = 9488.3551 VDWAALS = -1002.0150 EELEC = -12199.0514 EGB = -2709.7346 RESTRAINT = 787.7169 ESURF= 49.9936 EAMBER (non-restraint) = -2543.5588 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.366 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30500 TIME(PS) = 61.000 TEMP(K) = 308.07 PRESS = 0.0 Etot = 107.0034 EKtot = 1869.6547 EPtot = -1762.6513 BOND = 455.8265 ANGLE = 1245.4330 DIHED = 1567.5127 1-4 NB = 536.5157 1-4 EEL = 9481.3156 VDWAALS = -990.5945 EELEC = -11930.8140 EGB = -2967.6274 RESTRAINT = 789.7580 ESURF= 50.0231 EAMBER (non-restraint) = -2552.4093 ------------------------------------------------------------------------------ NMR restraints: Bond = 419.916 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.018454 0.432436 0.113828 NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 293.79 PRESS = 0.0 Etot = 26.9692 EKtot = 1782.9946 EPtot = -1756.0254 BOND = 465.5410 ANGLE = 1212.3307 DIHED = 1553.5241 1-4 NB = 529.2930 1-4 EEL = 9527.7941 VDWAALS = -984.8559 EELEC = -12178.7753 EGB = -2712.7291 RESTRAINT = 781.5985 ESURF= 50.2534 EAMBER (non-restraint) = -2537.6240 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.525 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31500 TIME(PS) = 63.000 TEMP(K) = 294.46 PRESS = 0.0 Etot = -35.5845 EKtot = 1787.0564 EPtot = -1822.6410 BOND = 428.6130 ANGLE = 1197.9665 DIHED = 1561.4843 1-4 NB = 542.5031 1-4 EEL = 9526.4541 VDWAALS = -1000.5983 EELEC = -12160.1037 EGB = -2755.5361 RESTRAINT = 787.0084 ESURF= 49.5678 EAMBER (non-restraint) = -2609.6494 ------------------------------------------------------------------------------ NMR restraints: Bond = 397.157 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.006228 -0.484883 -0.748374 NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = 26.0266 EKtot = 1827.2379 EPtot = -1801.2112 BOND = 442.1972 ANGLE = 1243.5016 DIHED = 1559.8015 1-4 NB = 544.8556 1-4 EEL = 9526.4572 VDWAALS = -1007.5491 EELEC = -12227.3053 EGB = -2715.0148 RESTRAINT = 782.0439 ESURF= 49.8008 EAMBER (non-restraint) = -2583.2552 ------------------------------------------------------------------------------ NMR restraints: Bond = 395.408 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32500 TIME(PS) = 65.000 TEMP(K) = 298.17 PRESS = 0.0 Etot = 2.6353 EKtot = 1809.5503 EPtot = -1806.9150 BOND = 429.9281 ANGLE = 1254.8922 DIHED = 1538.0229 1-4 NB = 544.9952 1-4 EEL = 9492.3111 VDWAALS = -995.9529 EELEC = -12268.7012 EGB = -2628.1846 RESTRAINT = 776.5554 ESURF= 49.2187 EAMBER (non-restraint) = -2583.4703 ------------------------------------------------------------------------------ NMR restraints: Bond = 423.655 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.002121 -0.148870 0.689688 NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 298.68 PRESS = 0.0 Etot = 52.3785 EKtot = 1812.6558 EPtot = -1760.2774 BOND = 463.6289 ANGLE = 1236.4904 DIHED = 1548.2789 1-4 NB = 540.6555 1-4 EEL = 9511.5905 VDWAALS = -1003.2941 EELEC = -12667.0598 EGB = -2236.6459 RESTRAINT = 795.6186 ESURF= 50.4597 EAMBER (non-restraint) = -2555.8960 ------------------------------------------------------------------------------ NMR restraints: Bond = 400.677 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33500 TIME(PS) = 67.000 TEMP(K) = 310.72 PRESS = 0.0 Etot = 107.3593 EKtot = 1885.7243 EPtot = -1778.3650 BOND = 455.0303 ANGLE = 1234.9140 DIHED = 1529.3751 1-4 NB = 528.2993 1-4 EEL = 9522.5206 VDWAALS = -986.5386 EELEC = -11883.7894 EGB = -3008.4801 RESTRAINT = 780.4871 ESURF= 49.8167 EAMBER (non-restraint) = -2558.8521 ------------------------------------------------------------------------------ NMR restraints: Bond = 417.668 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.068863 -0.186293 0.076286 NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 296.18 PRESS = 0.0 Etot = 88.4805 EKtot = 1797.5049 EPtot = -1709.0244 BOND = 455.8485 ANGLE = 1289.9467 DIHED = 1552.5877 1-4 NB = 540.3063 1-4 EEL = 9491.5855 VDWAALS = -1011.2794 EELEC = -12198.0684 EGB = -2662.9647 RESTRAINT = 782.3789 ESURF= 50.6346 EAMBER (non-restraint) = -2491.4033 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.234 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34500 TIME(PS) = 69.000 TEMP(K) = 288.92 PRESS = 0.0 Etot = -12.3837 EKtot = 1753.4425 EPtot = -1765.8262 BOND = 476.0436 ANGLE = 1201.5214 DIHED = 1585.5830 1-4 NB = 548.5142 1-4 EEL = 9520.6451 VDWAALS = -996.2527 EELEC = -12006.9679 EGB = -2921.5958 RESTRAINT = 776.4194 ESURF= 50.2634 EAMBER (non-restraint) = -2542.2456 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.502 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.289314 0.275440 -0.139811 NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 296.80 PRESS = 0.0 Etot = 69.5113 EKtot = 1801.2289 EPtot = -1731.7175 BOND = 458.6904 ANGLE = 1255.0042 DIHED = 1568.4406 1-4 NB = 536.6746 1-4 EEL = 9514.6013 VDWAALS = -1005.6847 EELEC = -12195.7156 EGB = -2692.5299 RESTRAINT = 778.7247 ESURF= 50.0769 EAMBER (non-restraint) = -2510.4423 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.706 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35500 TIME(PS) = 71.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = 129.4654 EKtot = 1824.6179 EPtot = -1695.1525 BOND = 436.8746 ANGLE = 1271.2679 DIHED = 1565.1558 1-4 NB = 541.0765 1-4 EEL = 9553.5588 VDWAALS = -998.8507 EELEC = -11698.8719 EGB = -3213.6263 RESTRAINT = 798.2721 ESURF= 49.9907 EAMBER (non-restraint) = -2493.4246 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.735 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.096774 0.505370 -0.317488 NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 289.18 PRESS = 0.0 Etot = -95.0843 EKtot = 1754.9794 EPtot = -1850.0636 BOND = 466.6178 ANGLE = 1129.3805 DIHED = 1543.7365 1-4 NB = 536.7927 1-4 EEL = 9570.1618 VDWAALS = -996.5340 EELEC = -11764.6054 EGB = -3180.5759 RESTRAINT = 794.8361 ESURF= 50.1262 EAMBER (non-restraint) = -2644.8998 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.503 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36500 TIME(PS) = 73.000 TEMP(K) = 291.84 PRESS = 0.0 Etot = 10.9004 EKtot = 1771.1501 EPtot = -1760.2497 BOND = 477.6438 ANGLE = 1255.2323 DIHED = 1535.1453 1-4 NB = 527.6687 1-4 EEL = 9510.2254 VDWAALS = -1008.8333 EELEC = -11821.0097 EGB = -3069.1772 RESTRAINT = 782.9891 ESURF= 49.8659 EAMBER (non-restraint) = -2543.2388 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.317 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.012167 -0.498538 0.560363 NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 296.07 PRESS = 0.0 Etot = 57.2924 EKtot = 1796.8110 EPtot = -1739.5185 BOND = 460.5547 ANGLE = 1248.1569 DIHED = 1564.4823 1-4 NB = 541.6913 1-4 EEL = 9501.3188 VDWAALS = -996.2179 EELEC = -12611.1809 EGB = -2268.8089 RESTRAINT = 769.9461 ESURF= 50.5390 EAMBER (non-restraint) = -2509.4646 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.263 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37500 TIME(PS) = 75.000 TEMP(K) = 296.60 PRESS = 0.0 Etot = 53.3851 EKtot = 1800.0539 EPtot = -1746.6688 BOND = 460.1209 ANGLE = 1238.6509 DIHED = 1560.5536 1-4 NB = 543.7086 1-4 EEL = 9508.3158 VDWAALS = -979.0146 EELEC = -12074.4642 EGB = -2828.6464 RESTRAINT = 773.3622 ESURF= 50.7445 EAMBER (non-restraint) = -2520.0309 ------------------------------------------------------------------------------ NMR restraints: Bond = 419.403 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.770036 0.061646 -0.231774 NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = 91.1447 EKtot = 1824.5965 EPtot = -1733.4518 BOND = 496.5473 ANGLE = 1239.5942 DIHED = 1544.3563 1-4 NB = 521.0262 1-4 EEL = 9489.0827 VDWAALS = -1008.5815 EELEC = -11536.3058 EGB = -3313.2048 RESTRAINT = 783.4508 ESURF= 50.5829 EAMBER (non-restraint) = -2516.9025 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.029 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38500 TIME(PS) = 77.000 TEMP(K) = 307.50 PRESS = 0.0 Etot = 151.4316 EKtot = 1866.1800 EPtot = -1714.7484 BOND = 476.6041 ANGLE = 1259.2212 DIHED = 1572.4708 1-4 NB = 529.2657 1-4 EEL = 9502.3260 VDWAALS = -998.3836 EELEC = -12261.5859 EGB = -2622.2445 RESTRAINT = 776.6996 ESURF= 50.8782 EAMBER (non-restraint) = -2491.4480 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.559 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.126322 0.349126 -0.322662 NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = 63.7272 EKtot = 1835.7850 EPtot = -1772.0578 BOND = 447.6852 ANGLE = 1276.0666 DIHED = 1534.9311 1-4 NB = 533.9411 1-4 EEL = 9484.6842 VDWAALS = -1014.9904 EELEC = -12264.8285 EGB = -2601.4737 RESTRAINT = 782.5101 ESURF= 49.4165 EAMBER (non-restraint) = -2554.5680 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.552 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39500 TIME(PS) = 79.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = 80.2691 EKtot = 1820.3529 EPtot = -1740.0837 BOND = 466.0796 ANGLE = 1254.2715 DIHED = 1554.2068 1-4 NB = 543.1187 1-4 EEL = 9518.3538 VDWAALS = -994.2550 EELEC = -12321.3714 EGB = -2598.9674 RESTRAINT = 788.5038 ESURF= 49.9759 EAMBER (non-restraint) = -2528.5876 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.843 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.209907 0.207350 0.920983 NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = 91.5151 EKtot = 1821.4114 EPtot = -1729.8963 BOND = 468.3180 ANGLE = 1282.2133 DIHED = 1556.7656 1-4 NB = 541.8442 1-4 EEL = 9491.6912 VDWAALS = -1009.2527 EELEC = -11954.0176 EGB = -2908.2471 RESTRAINT = 751.6390 ESURF= 49.1497 EAMBER (non-restraint) = -2481.5354 ------------------------------------------------------------------------------ NMR restraints: Bond = 417.003 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40500 TIME(PS) = 81.000 TEMP(K) = 307.85 PRESS = 0.0 Etot = 139.7535 EKtot = 1868.3197 EPtot = -1728.5661 BOND = 501.7317 ANGLE = 1229.7913 DIHED = 1553.7311 1-4 NB = 522.2661 1-4 EEL = 9496.5737 VDWAALS = -1001.7592 EELEC = -12250.3204 EGB = -2626.0238 RESTRAINT = 795.4167 ESURF= 50.0267 EAMBER (non-restraint) = -2523.9829 ------------------------------------------------------------------------------ NMR restraints: Bond = 400.547 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.084326 -0.348454 -0.229718 NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 293.64 PRESS = 0.0 Etot = 50.6419 EKtot = 1782.0427 EPtot = -1731.4008 BOND = 480.2555 ANGLE = 1262.4849 DIHED = 1574.2527 1-4 NB = 535.5656 1-4 EEL = 9524.5519 VDWAALS = -1016.9305 EELEC = -12265.9905 EGB = -2654.8090 RESTRAINT = 779.8595 ESURF= 49.3590 EAMBER (non-restraint) = -2511.2603 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.812 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41500 TIME(PS) = 83.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = 102.1462 EKtot = 1822.1835 EPtot = -1720.0373 BOND = 472.2634 ANGLE = 1242.8234 DIHED = 1561.4203 1-4 NB = 537.8161 1-4 EEL = 9508.0200 VDWAALS = -974.7021 EELEC = -12173.0353 EGB = -2728.1718 RESTRAINT = 782.5676 ESURF= 50.9610 EAMBER (non-restraint) = -2502.6049 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.884 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.074643 0.399670 0.445335 NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = 61.6517 EKtot = 1826.1581 EPtot = -1764.5064 BOND = 468.3944 ANGLE = 1221.0556 DIHED = 1548.9125 1-4 NB = 537.9253 1-4 EEL = 9525.4288 VDWAALS = -998.6494 EELEC = -12391.1187 EGB = -2519.9171 RESTRAINT = 793.6291 ESURF= 49.8332 EAMBER (non-restraint) = -2558.1355 ------------------------------------------------------------------------------ NMR restraints: Bond = 391.932 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42500 TIME(PS) = 85.000 TEMP(K) = 296.94 PRESS = 0.0 Etot = 44.2081 EKtot = 1802.0896 EPtot = -1757.8815 BOND = 453.5055 ANGLE = 1242.5934 DIHED = 1546.5260 1-4 NB = 541.6068 1-4 EEL = 9488.1027 VDWAALS = -981.3557 EELEC = -12010.6178 EGB = -2869.6708 RESTRAINT = 780.6719 ESURF= 50.7566 EAMBER (non-restraint) = -2538.5534 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.350 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.263924 -0.038180 -0.577415 NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 296.07 PRESS = 0.0 Etot = 30.2166 EKtot = 1796.8346 EPtot = -1766.6180 BOND = 466.8244 ANGLE = 1269.5839 DIHED = 1552.3374 1-4 NB = 541.9459 1-4 EEL = 9470.0243 VDWAALS = -997.6890 EELEC = -12055.3293 EGB = -2818.0403 RESTRAINT = 753.6842 ESURF= 50.0405 EAMBER (non-restraint) = -2520.3022 ------------------------------------------------------------------------------ NMR restraints: Bond = 419.259 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43500 TIME(PS) = 87.000 TEMP(K) = 298.08 PRESS = 0.0 Etot = 74.8201 EKtot = 1809.0428 EPtot = -1734.2227 BOND = 468.6489 ANGLE = 1230.3948 DIHED = 1573.7822 1-4 NB = 531.5753 1-4 EEL = 9473.5885 VDWAALS = -981.4022 EELEC = -11630.7336 EGB = -3240.7967 RESTRAINT = 790.0678 ESURF= 50.6523 EAMBER (non-restraint) = -2524.2905 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.106 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.075147 0.271223 1.044640 NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 293.08 PRESS = 0.0 Etot = 73.0024 EKtot = 1778.6852 EPtot = -1705.6829 BOND = 488.3362 ANGLE = 1263.1988 DIHED = 1583.3524 1-4 NB = 533.8953 1-4 EEL = 9524.4010 VDWAALS = -1005.6595 EELEC = -11627.5452 EGB = -3282.4349 RESTRAINT = 766.9372 ESURF= 49.8359 EAMBER (non-restraint) = -2472.6200 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.250 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44500 TIME(PS) = 89.000 TEMP(K) = 298.20 PRESS = 0.0 Etot = 39.6056 EKtot = 1809.7346 EPtot = -1770.1290 BOND = 478.1615 ANGLE = 1203.5161 DIHED = 1573.7509 1-4 NB = 535.1033 1-4 EEL = 9504.2095 VDWAALS = -1014.7009 EELEC = -12123.7392 EGB = -2771.0400 RESTRAINT = 794.3211 ESURF= 50.2888 EAMBER (non-restraint) = -2564.4500 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.272 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.259291 0.142867 -0.467768 NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = 29.1423 EKtot = 1814.7124 EPtot = -1785.5701 BOND = 459.4228 ANGLE = 1223.5659 DIHED = 1571.5507 1-4 NB = 531.7546 1-4 EEL = 9511.5715 VDWAALS = -1013.2465 EELEC = -12007.9990 EGB = -2896.2648 RESTRAINT = 783.7603 ESURF= 50.3144 EAMBER (non-restraint) = -2569.3305 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.576 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45500 TIME(PS) = 91.000 TEMP(K) = 306.37 PRESS = 0.0 Etot = 131.1732 EKtot = 1859.3415 EPtot = -1728.1683 BOND = 471.6607 ANGLE = 1229.6994 DIHED = 1558.0795 1-4 NB = 534.9082 1-4 EEL = 9507.7257 VDWAALS = -1012.6811 EELEC = -11721.7457 EGB = -3150.7522 RESTRAINT = 804.1555 ESURF= 50.7817 EAMBER (non-restraint) = -2532.3238 ------------------------------------------------------------------------------ NMR restraints: Bond = 393.908 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.304012 -0.564410 -0.178845 NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = 97.5109 EKtot = 1817.4763 EPtot = -1719.9654 BOND = 469.8133 ANGLE = 1254.5995 DIHED = 1563.8262 1-4 NB = 528.8785 1-4 EEL = 9491.7469 VDWAALS = -985.5006 EELEC = -12217.2608 EGB = -2667.2470 RESTRAINT = 790.8053 ESURF= 50.3732 EAMBER (non-restraint) = -2510.7708 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.712 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46500 TIME(PS) = 93.000 TEMP(K) = 297.63 PRESS = 0.0 Etot = 86.2112 EKtot = 1806.3011 EPtot = -1720.0899 BOND = 473.7125 ANGLE = 1217.9881 DIHED = 1549.5827 1-4 NB = 540.6642 1-4 EEL = 9544.5977 VDWAALS = -987.4096 EELEC = -12097.6463 EGB = -2813.3664 RESTRAINT = 802.0976 ESURF= 49.6896 EAMBER (non-restraint) = -2522.1876 ------------------------------------------------------------------------------ NMR restraints: Bond = 400.551 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.159266 0.630874 -0.006179 NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 294.54 PRESS = 0.0 Etot = 42.6875 EKtot = 1787.5592 EPtot = -1744.8718 BOND = 454.0105 ANGLE = 1246.6300 DIHED = 1556.9037 1-4 NB = 536.0957 1-4 EEL = 9545.2017 VDWAALS = -988.3708 EELEC = -12030.7030 EGB = -2898.8481 RESTRAINT = 784.3526 ESURF= 49.8560 EAMBER (non-restraint) = -2529.2244 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.050 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47500 TIME(PS) = 95.000 TEMP(K) = 298.50 PRESS = 0.0 Etot = 62.4036 EKtot = 1811.5843 EPtot = -1749.1808 BOND = 474.6092 ANGLE = 1184.4334 DIHED = 1588.4205 1-4 NB = 530.4040 1-4 EEL = 9516.3966 VDWAALS = -997.0080 EELEC = -11842.2637 EGB = -3057.6412 RESTRAINT = 802.2289 ESURF= 51.2395 EAMBER (non-restraint) = -2551.4096 ------------------------------------------------------------------------------ NMR restraints: Bond = 399.324 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.251538 -0.047962 0.392792 NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 309.20 PRESS = 0.0 Etot = 139.5272 EKtot = 1876.5269 EPtot = -1736.9997 BOND = 500.8231 ANGLE = 1234.8070 DIHED = 1540.2289 1-4 NB = 542.8580 1-4 EEL = 9516.3734 VDWAALS = -991.0479 EELEC = -12245.4703 EGB = -2653.3964 RESTRAINT = 766.9629 ESURF= 50.8615 EAMBER (non-restraint) = -2503.9626 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.985 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48500 TIME(PS) = 97.000 TEMP(K) = 291.38 PRESS = 0.0 Etot = -4.2971 EKtot = 1768.3531 EPtot = -1772.6501 BOND = 444.5772 ANGLE = 1250.7349 DIHED = 1559.4589 1-4 NB = 520.6483 1-4 EEL = 9466.6462 VDWAALS = -1005.1441 EELEC = -11728.5544 EGB = -3114.3614 RESTRAINT = 783.1446 ESURF= 50.1997 EAMBER (non-restraint) = -2555.7947 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.136 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.408564 0.210370 0.706014 NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = 9.6591 EKtot = 1834.7858 EPtot = -1825.1267 BOND = 458.2697 ANGLE = 1191.3220 DIHED = 1508.8073 1-4 NB = 537.4876 1-4 EEL = 9538.1558 VDWAALS = -986.9785 EELEC = -11644.2926 EGB = -3268.5459 RESTRAINT = 789.2249 ESURF= 51.4231 EAMBER (non-restraint) = -2614.3516 ------------------------------------------------------------------------------ NMR restraints: Bond = 408.407 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49500 TIME(PS) = 99.000 TEMP(K) = 304.75 PRESS = 0.0 Etot = 150.4721 EKtot = 1849.4831 EPtot = -1699.0110 BOND = 442.9765 ANGLE = 1250.3971 DIHED = 1577.8900 1-4 NB = 536.9475 1-4 EEL = 9497.6487 VDWAALS = -990.2220 EELEC = -11671.0709 EGB = -3206.4417 RESTRAINT = 812.1761 ESURF= 50.6877 EAMBER (non-restraint) = -2511.1871 ------------------------------------------------------------------------------ NMR restraints: Bond = 392.363 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.316592 -0.465424 0.435254 NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 296.02 PRESS = 0.0 Etot = 37.6969 EKtot = 1796.4862 EPtot = -1758.7893 BOND = 494.2155 ANGLE = 1234.0614 DIHED = 1558.1632 1-4 NB = 541.6911 1-4 EEL = 9489.1574 VDWAALS = -1012.7707 EELEC = -11924.1465 EGB = -2972.1537 RESTRAINT = 783.1527 ESURF= 49.8405 EAMBER (non-restraint) = -2541.9419 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.164 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50500 TIME(PS) = 101.000 TEMP(K) = 290.78 PRESS = 0.0 Etot = 91.2376 EKtot = 1764.7356 EPtot = -1673.4980 BOND = 502.0802 ANGLE = 1209.7396 DIHED = 1595.8279 1-4 NB = 536.4727 1-4 EEL = 9481.4380 VDWAALS = -990.5658 EELEC = -12267.7070 EGB = -2590.8110 RESTRAINT = 800.0464 ESURF= 49.9808 EAMBER (non-restraint) = -2473.5444 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.960 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.100078 -0.147901 0.537975 NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = 69.7916 EKtot = 1829.7634 EPtot = -1759.9718 BOND = 461.0289 ANGLE = 1224.5045 DIHED = 1547.3022 1-4 NB = 532.6832 1-4 EEL = 9513.1735 VDWAALS = -977.5096 EELEC = -12117.2869 EGB = -2777.2118 RESTRAINT = 782.5053 ESURF= 50.8388 EAMBER (non-restraint) = -2542.4772 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.449 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 51500 TIME(PS) = 103.000 TEMP(K) = 299.17 PRESS = 0.0 Etot = 94.8495 EKtot = 1815.6052 EPtot = -1720.7557 BOND = 445.6604 ANGLE = 1236.0886 DIHED = 1562.3419 1-4 NB = 545.5020 1-4 EEL = 9496.3140 VDWAALS = -1000.7540 EELEC = -11995.9106 EGB = -2852.6984 RESTRAINT = 792.7100 ESURF= 49.9902 EAMBER (non-restraint) = -2513.4658 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.502 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.337945 0.059258 -0.340598 NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 310.61 PRESS = 0.0 Etot = 130.1848 EKtot = 1885.0402 EPtot = -1754.8554 BOND = 477.1143 ANGLE = 1246.9309 DIHED = 1541.4228 1-4 NB = 529.7028 1-4 EEL = 9476.5867 VDWAALS = -999.9543 EELEC = -12206.9538 EGB = -2658.3087 RESTRAINT = 788.0127 ESURF= 50.5911 EAMBER (non-restraint) = -2542.8681 ------------------------------------------------------------------------------ NMR restraints: Bond = 404.760 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 52500 TIME(PS) = 105.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = 74.8097 EKtot = 1808.7358 EPtot = -1733.9261 BOND = 457.8181 ANGLE = 1274.3009 DIHED = 1564.9515 1-4 NB = 542.0723 1-4 EEL = 9496.2338 VDWAALS = -1015.7550 EELEC = -11898.2091 EGB = -2977.2502 RESTRAINT = 772.6353 ESURF= 49.2763 EAMBER (non-restraint) = -2506.5614 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.458 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.136226 0.036045 -0.689443 NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 298.20 PRESS = 0.0 Etot = -4.3002 EKtot = 1809.7477 EPtot = -1814.0480 BOND = 471.5368 ANGLE = 1174.3256 DIHED = 1549.1016 1-4 NB = 540.6206 1-4 EEL = 9506.0309 VDWAALS = -980.7516 EELEC = -12045.8333 EGB = -2850.6401 RESTRAINT = 771.4145 ESURF= 50.1470 EAMBER (non-restraint) = -2585.4625 ------------------------------------------------------------------------------ NMR restraints: Bond = 414.982 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 53500 TIME(PS) = 107.000 TEMP(K) = 298.46 PRESS = 0.0 Etot = 55.0974 EKtot = 1811.3022 EPtot = -1756.2048 BOND = 484.4153 ANGLE = 1220.5901 DIHED = 1571.2562 1-4 NB = 520.3221 1-4 EEL = 9479.5930 VDWAALS = -1000.4973 EELEC = -12001.0918 EGB = -2862.3760 RESTRAINT = 780.4304 ESURF= 51.1532 EAMBER (non-restraint) = -2536.6352 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.435 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.694066 0.167084 -0.040032 NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 290.98 PRESS = 0.0 Etot = 5.1070 EKtot = 1765.9268 EPtot = -1760.8198 BOND = 423.3442 ANGLE = 1211.1864 DIHED = 1574.7747 1-4 NB = 557.9183 1-4 EEL = 9475.8238 VDWAALS = -991.9379 EELEC = -12199.4934 EGB = -2653.0497 RESTRAINT = 789.5391 ESURF= 51.0746 EAMBER (non-restraint) = -2550.3589 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.231 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 54500 TIME(PS) = 109.000 TEMP(K) = 296.90 PRESS = 0.0 Etot = 104.8057 EKtot = 1801.8692 EPtot = -1697.0635 BOND = 508.7836 ANGLE = 1211.0697 DIHED = 1590.2385 1-4 NB = 533.8644 1-4 EEL = 9493.0571 VDWAALS = -998.7119 EELEC = -11853.0802 EGB = -3028.3298 RESTRAINT = 795.0383 ESURF= 51.0068 EAMBER (non-restraint) = -2492.1018 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.328 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.589170 -0.031348 0.877279 NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = 99.7414 EKtot = 1827.8110 EPtot = -1728.0697 BOND = 445.1104 ANGLE = 1259.4150 DIHED = 1573.4072 1-4 NB = 544.0089 1-4 EEL = 9486.2144 VDWAALS = -996.5112 EELEC = -12279.3395 EGB = -2593.6828 RESTRAINT = 782.1979 ESURF= 51.1101 EAMBER (non-restraint) = -2510.2676 ------------------------------------------------------------------------------ NMR restraints: Bond = 422.898 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 55500 TIME(PS) = 111.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = 96.5009 EKtot = 1839.6332 EPtot = -1743.1323 BOND = 466.7891 ANGLE = 1229.8267 DIHED = 1601.8435 1-4 NB = 523.4942 1-4 EEL = 9499.0187 VDWAALS = -990.8921 EELEC = -12228.7935 EGB = -2664.6944 RESTRAINT = 769.4971 ESURF= 50.7785 EAMBER (non-restraint) = -2512.6294 ------------------------------------------------------------------------------ NMR restraints: Bond = 423.478 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.137684 -0.396053 0.117229 NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 291.34 PRESS = 0.0 Etot = 24.8796 EKtot = 1768.1254 EPtot = -1743.2458 BOND = 456.6566 ANGLE = 1271.4120 DIHED = 1563.0379 1-4 NB = 525.3707 1-4 EEL = 9496.0321 VDWAALS = -1016.0408 EELEC = -11893.4442 EGB = -3000.1639 RESTRAINT = 803.7379 ESURF= 50.1561 EAMBER (non-restraint) = -2546.9836 ------------------------------------------------------------------------------ NMR restraints: Bond = 394.696 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 56500 TIME(PS) = 113.000 TEMP(K) = 304.77 PRESS = 0.0 Etot = 62.3449 EKtot = 1849.6396 EPtot = -1787.2946 BOND = 463.0539 ANGLE = 1190.4087 DIHED = 1570.0622 1-4 NB = 544.3586 1-4 EEL = 9482.4987 VDWAALS = -993.1878 EELEC = -12071.5465 EGB = -2819.8843 RESTRAINT = 797.0253 ESURF= 49.9167 EAMBER (non-restraint) = -2584.3199 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.832 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.034265 0.183044 -1.136131 NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 305.81 PRESS = 0.0 Etot = 119.5688 EKtot = 1855.9229 EPtot = -1736.3541 BOND = 448.5963 ANGLE = 1234.2305 DIHED = 1570.8444 1-4 NB = 547.2245 1-4 EEL = 9507.0079 VDWAALS = -976.8712 EELEC = -11774.8029 EGB = -3104.3144 RESTRAINT = 760.7353 ESURF= 50.9956 EAMBER (non-restraint) = -2497.0894 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.959 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 57500 TIME(PS) = 115.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = 164.4859 EKtot = 1835.6437 EPtot = -1671.1578 BOND = 482.9796 ANGLE = 1249.2717 DIHED = 1551.6602 1-4 NB = 524.6933 1-4 EEL = 9489.6729 VDWAALS = -974.4289 EELEC = -11794.3535 EGB = -3062.8321 RESTRAINT = 810.4633 ESURF= 51.7158 EAMBER (non-restraint) = -2481.6211 ------------------------------------------------------------------------------ NMR restraints: Bond = 401.260 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.325196 0.450174 -0.134421 NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = 52.4151 EKtot = 1830.5688 EPtot = -1778.1537 BOND = 458.8926 ANGLE = 1203.2494 DIHED = 1565.4840 1-4 NB = 536.5713 1-4 EEL = 9503.6353 VDWAALS = -983.3949 EELEC = -12095.8409 EGB = -2799.0635 RESTRAINT = 781.6739 ESURF= 50.6391 EAMBER (non-restraint) = -2559.8276 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.348 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 58500 TIME(PS) = 117.000 TEMP(K) = 298.08 PRESS = 0.0 Etot = 125.8712 EKtot = 1808.9931 EPtot = -1683.1219 BOND = 495.4660 ANGLE = 1262.8185 DIHED = 1570.4798 1-4 NB = 539.4611 1-4 EEL = 9507.7042 VDWAALS = -1007.6419 EELEC = -12007.0027 EGB = -2870.9720 RESTRAINT = 775.4685 ESURF= 51.0966 EAMBER (non-restraint) = -2458.5904 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.308 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.181836 0.145484 -0.010154 NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -7.5268 EKtot = 1796.0388 EPtot = -1803.5655 BOND = 446.4525 ANGLE = 1197.4490 DIHED = 1534.0535 1-4 NB = 539.3001 1-4 EEL = 9510.4955 VDWAALS = -1001.3471 EELEC = -12002.7044 EGB = -2863.1612 RESTRAINT = 785.5474 ESURF= 50.3490 EAMBER (non-restraint) = -2589.1130 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.702 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 59500 TIME(PS) = 119.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = 161.7069 EKtot = 1837.0338 EPtot = -1675.3268 BOND = 463.2984 ANGLE = 1268.9750 DIHED = 1569.7840 1-4 NB = 533.6268 1-4 EEL = 9525.8399 VDWAALS = -1010.1590 EELEC = -11643.0809 EGB = -3230.5069 RESTRAINT = 796.1791 ESURF= 50.7167 EAMBER (non-restraint) = -2471.5059 ------------------------------------------------------------------------------ NMR restraints: Bond = 394.335 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.081931 0.089677 -0.306805 NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = 86.9532 EKtot = 1827.5870 EPtot = -1740.6338 BOND = 471.8553 ANGLE = 1226.4339 DIHED = 1564.6818 1-4 NB = 530.1577 1-4 EEL = 9476.6186 VDWAALS = -1003.3968 EELEC = -12327.2249 EGB = -2529.6469 RESTRAINT = 799.8141 ESURF= 50.0735 EAMBER (non-restraint) = -2540.4479 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.508 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 60500 TIME(PS) = 121.000 TEMP(K) = 298.61 PRESS = 0.0 Etot = 66.0989 EKtot = 1812.2375 EPtot = -1746.1386 BOND = 448.6667 ANGLE = 1242.1164 DIHED = 1580.7654 1-4 NB = 544.9474 1-4 EEL = 9561.6240 VDWAALS = -1023.0458 EELEC = -12325.0315 EGB = -2604.4226 RESTRAINT = 778.1230 ESURF= 50.1185 EAMBER (non-restraint) = -2524.2615 ------------------------------------------------------------------------------ NMR restraints: Bond = 404.109 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.193528 0.317123 0.605811 NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = 18.7717 EKtot = 1830.2576 EPtot = -1811.4859 BOND = 456.8251 ANGLE = 1182.0497 DIHED = 1577.7919 1-4 NB = 534.2722 1-4 EEL = 9487.3754 VDWAALS = -996.5708 EELEC = -11821.3989 EGB = -3050.2963 RESTRAINT = 768.1008 ESURF= 50.3649 EAMBER (non-restraint) = -2579.5867 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.843 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 61500 TIME(PS) = 123.000 TEMP(K) = 299.43 PRESS = 0.0 Etot = 68.2334 EKtot = 1817.2193 EPtot = -1748.9859 BOND = 472.2235 ANGLE = 1211.6815 DIHED = 1589.3981 1-4 NB = 540.2980 1-4 EEL = 9499.0783 VDWAALS = -1013.3281 EELEC = -12378.1394 EGB = -2483.6946 RESTRAINT = 763.4809 ESURF= 50.0159 EAMBER (non-restraint) = -2512.4668 ------------------------------------------------------------------------------ NMR restraints: Bond = 419.786 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.350146 -0.150592 -0.092874 NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 291.41 PRESS = 0.0 Etot = 74.2493 EKtot = 1768.5259 EPtot = -1694.2766 BOND = 464.6167 ANGLE = 1268.4539 DIHED = 1564.9316 1-4 NB = 528.1512 1-4 EEL = 9507.7691 VDWAALS = -997.2377 EELEC = -11796.3114 EGB = -3073.9371 RESTRAINT = 788.4877 ESURF= 50.7994 EAMBER (non-restraint) = -2482.7643 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.608 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 62500 TIME(PS) = 125.000 TEMP(K) = 287.66 PRESS = 0.0 Etot = 29.4368 EKtot = 1745.7724 EPtot = -1716.3356 BOND = 459.8702 ANGLE = 1239.8414 DIHED = 1582.2019 1-4 NB = 545.2823 1-4 EEL = 9513.2069 VDWAALS = -989.2430 EELEC = -12227.4458 EGB = -2674.4975 RESTRAINT = 783.3323 ESURF= 51.1157 EAMBER (non-restraint) = -2499.6679 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.125 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.298529 0.246547 0.848524 NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 306.65 PRESS = 0.0 Etot = 82.7582 EKtot = 1861.0058 EPtot = -1778.2476 BOND = 473.0040 ANGLE = 1224.0305 DIHED = 1544.9337 1-4 NB = 523.2124 1-4 EEL = 9498.8160 VDWAALS = -1017.9144 EELEC = -12270.2838 EGB = -2600.1545 RESTRAINT = 796.1540 ESURF= 49.9546 EAMBER (non-restraint) = -2574.4015 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.802 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 63500 TIME(PS) = 127.000 TEMP(K) = 306.43 PRESS = 0.0 Etot = 163.6851 EKtot = 1859.6929 EPtot = -1696.0078 BOND = 466.8920 ANGLE = 1266.8901 DIHED = 1585.5396 1-4 NB = 533.6906 1-4 EEL = 9470.7908 VDWAALS = -1000.8355 EELEC = -12158.8392 EGB = -2701.8788 RESTRAINT = 790.9308 ESURF= 50.8118 EAMBER (non-restraint) = -2486.9386 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.131 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.271243 0.405445 -0.815264 NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 306.54 PRESS = 0.0 Etot = 113.5054 EKtot = 1860.3457 EPtot = -1746.8403 BOND = 459.6108 ANGLE = 1222.0229 DIHED = 1574.9224 1-4 NB = 549.1385 1-4 EEL = 9519.9190 VDWAALS = -1005.1558 EELEC = -11819.8711 EGB = -3083.0272 RESTRAINT = 786.1426 ESURF= 49.4577 EAMBER (non-restraint) = -2532.9829 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.026 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 64500 TIME(PS) = 129.000 TEMP(K) = 296.61 PRESS = 0.0 Etot = 50.6009 EKtot = 1800.0627 EPtot = -1749.4618 BOND = 464.9531 ANGLE = 1245.6456 DIHED = 1562.7973 1-4 NB = 541.7233 1-4 EEL = 9492.8149 VDWAALS = -992.9208 EELEC = -12288.7600 EGB = -2608.1591 RESTRAINT = 781.6047 ESURF= 50.8393 EAMBER (non-restraint) = -2531.0665 ------------------------------------------------------------------------------ NMR restraints: Bond = 404.892 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.163777 -0.054168 1.034496 NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 298.11 PRESS = 0.0 Etot = 2.3013 EKtot = 1809.1857 EPtot = -1806.8844 BOND = 470.5410 ANGLE = 1197.4082 DIHED = 1547.6831 1-4 NB = 512.1225 1-4 EEL = 9458.5782 VDWAALS = -999.8127 EELEC = -11842.9581 EGB = -2980.8419 RESTRAINT = 780.3881 ESURF= 50.0072 EAMBER (non-restraint) = -2587.2725 ------------------------------------------------------------------------------ NMR restraints: Bond = 417.675 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 65500 TIME(PS) = 131.000 TEMP(K) = 308.04 PRESS = 0.0 Etot = 125.0140 EKtot = 1869.4776 EPtot = -1744.4636 BOND = 426.9829 ANGLE = 1236.9845 DIHED = 1549.0678 1-4 NB = 532.6153 1-4 EEL = 9482.9572 VDWAALS = -994.1843 EELEC = -12022.4235 EGB = -2819.9512 RESTRAINT = 812.8011 ESURF= 50.6866 EAMBER (non-restraint) = -2557.2646 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.873 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.187074 -0.136622 0.913898 NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = 75.6806 EKtot = 1835.8113 EPtot = -1760.1306 BOND = 484.3536 ANGLE = 1231.7359 DIHED = 1528.3997 1-4 NB = 540.4690 1-4 EEL = 9482.3922 VDWAALS = -992.1427 EELEC = -12091.9588 EGB = -2782.8273 RESTRAINT = 788.1844 ESURF= 51.2633 EAMBER (non-restraint) = -2548.3150 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.309 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 66500 TIME(PS) = 133.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = 86.8697 EKtot = 1839.3366 EPtot = -1752.4669 BOND = 474.1522 ANGLE = 1218.1199 DIHED = 1563.8562 1-4 NB = 536.9507 1-4 EEL = 9489.3258 VDWAALS = -1004.7956 EELEC = -11579.9240 EGB = -3268.2261 RESTRAINT = 767.8096 ESURF= 50.2646 EAMBER (non-restraint) = -2520.2765 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.750 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.039498 0.024520 0.099059 NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 295.47 PRESS = 0.0 Etot = 38.2036 EKtot = 1793.1964 EPtot = -1754.9928 BOND = 483.8990 ANGLE = 1202.2614 DIHED = 1550.8834 1-4 NB = 531.7361 1-4 EEL = 9475.5678 VDWAALS = -988.2481 EELEC = -11996.6597 EGB = -2859.6319 RESTRAINT = 794.9430 ESURF= 50.2562 EAMBER (non-restraint) = -2549.9358 ------------------------------------------------------------------------------ NMR restraints: Bond = 396.833 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 67500 TIME(PS) = 135.000 TEMP(K) = 296.86 PRESS = 0.0 Etot = 43.3710 EKtot = 1801.6105 EPtot = -1758.2395 BOND = 485.4902 ANGLE = 1180.4583 DIHED = 1567.0169 1-4 NB = 535.6142 1-4 EEL = 9455.5855 VDWAALS = -1006.8888 EELEC = -12019.6632 EGB = -2798.7277 RESTRAINT = 792.3447 ESURF= 50.5305 EAMBER (non-restraint) = -2550.5842 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.787 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.161056 0.102987 0.464111 NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = 132.1143 EKtot = 1813.0508 EPtot = -1680.9365 BOND = 498.6258 ANGLE = 1250.5334 DIHED = 1591.0431 1-4 NB = 534.4234 1-4 EEL = 9495.8885 VDWAALS = -986.5685 EELEC = -12281.1874 EGB = -2632.0171 RESTRAINT = 798.4372 ESURF= 49.8853 EAMBER (non-restraint) = -2479.3736 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.212 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 68500 TIME(PS) = 137.000 TEMP(K) = 308.09 PRESS = 0.0 Etot = 74.8388 EKtot = 1869.7597 EPtot = -1794.9209 BOND = 472.5888 ANGLE = 1206.9519 DIHED = 1558.6243 1-4 NB = 554.4899 1-4 EEL = 9505.4854 VDWAALS = -997.3699 EELEC = -12145.7404 EGB = -2766.5719 RESTRAINT = 767.4559 ESURF= 49.1652 EAMBER (non-restraint) = -2562.3768 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.872 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.245798 0.272870 0.177935 NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 304.83 PRESS = 0.0 Etot = 54.1143 EKtot = 1849.9830 EPtot = -1795.8687 BOND = 513.6900 ANGLE = 1229.6361 DIHED = 1530.4241 1-4 NB = 526.2508 1-4 EEL = 9488.8231 VDWAALS = -1022.5796 EELEC = -12258.2904 EGB = -2634.6952 RESTRAINT = 781.3528 ESURF= 49.5197 EAMBER (non-restraint) = -2577.2215 ------------------------------------------------------------------------------ NMR restraints: Bond = 414.219 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 69500 TIME(PS) = 139.000 TEMP(K) = 294.01 PRESS = 0.0 Etot = 8.2387 EKtot = 1784.2828 EPtot = -1776.0441 BOND = 473.7912 ANGLE = 1209.0514 DIHED = 1555.5746 1-4 NB = 531.4625 1-4 EEL = 9514.0649 VDWAALS = -997.9786 EELEC = -12381.3108 EGB = -2512.6341 RESTRAINT = 782.5748 ESURF= 49.3599 EAMBER (non-restraint) = -2558.6190 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.997 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.107185 -0.751579 0.171725 NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 307.65 PRESS = 0.0 Etot = 111.1970 EKtot = 1867.1176 EPtot = -1755.9205 BOND = 486.8525 ANGLE = 1229.5985 DIHED = 1551.7499 1-4 NB = 533.4820 1-4 EEL = 9503.4703 VDWAALS = -1020.3208 EELEC = -12109.2885 EGB = -2771.2183 RESTRAINT = 789.8212 ESURF= 49.9326 EAMBER (non-restraint) = -2545.7418 ------------------------------------------------------------------------------ NMR restraints: Bond = 400.107 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 70500 TIME(PS) = 141.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = 65.7094 EKtot = 1837.8706 EPtot = -1772.1612 BOND = 479.4584 ANGLE = 1222.6809 DIHED = 1557.4239 1-4 NB = 526.7212 1-4 EEL = 9504.4485 VDWAALS = -1004.7827 EELEC = -11943.3340 EGB = -2939.6270 RESTRAINT = 775.1779 ESURF= 49.6719 EAMBER (non-restraint) = -2547.3390 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.749 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.273249 -0.181764 0.031237 NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 293.48 PRESS = 0.0 Etot = 16.7073 EKtot = 1781.0813 EPtot = -1764.3740 BOND = 487.2563 ANGLE = 1200.8502 DIHED = 1549.7234 1-4 NB = 548.3431 1-4 EEL = 9509.1215 VDWAALS = -1023.6402 EELEC = -12244.5049 EGB = -2631.8187 RESTRAINT = 790.3384 ESURF= 49.9569 EAMBER (non-restraint) = -2554.7125 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.695 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 71500 TIME(PS) = 143.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = 81.1667 EKtot = 1824.5135 EPtot = -1743.3467 BOND = 513.4879 ANGLE = 1238.4341 DIHED = 1563.5621 1-4 NB = 515.9190 1-4 EEL = 9465.4657 VDWAALS = -984.6015 EELEC = -11983.3359 EGB = -2894.0377 RESTRAINT = 771.0021 ESURF= 50.7575 EAMBER (non-restraint) = -2514.3489 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.718 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.049851 0.103235 -0.318303 NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 297.68 PRESS = 0.0 Etot = 17.5985 EKtot = 1806.5881 EPtot = -1788.9895 BOND = 461.0116 ANGLE = 1211.3252 DIHED = 1542.5784 1-4 NB = 530.8184 1-4 EEL = 9441.0080 VDWAALS = -1002.5036 EELEC = -12324.9610 EGB = -2508.4952 RESTRAINT = 809.6612 ESURF= 50.5676 EAMBER (non-restraint) = -2598.6507 ------------------------------------------------------------------------------ NMR restraints: Bond = 393.083 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 72500 TIME(PS) = 145.000 TEMP(K) = 296.92 PRESS = 0.0 Etot = 22.5810 EKtot = 1801.9540 EPtot = -1779.3729 BOND = 451.0895 ANGLE = 1218.4372 DIHED = 1571.0350 1-4 NB = 532.0185 1-4 EEL = 9515.4449 VDWAALS = -985.4558 EELEC = -11686.2212 EGB = -3221.7325 RESTRAINT = 775.7265 ESURF= 50.2848 EAMBER (non-restraint) = -2555.0994 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.599 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.063872 -0.561278 0.479430 NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = 82.2160 EKtot = 1838.5549 EPtot = -1756.3390 BOND = 476.3996 ANGLE = 1238.9786 DIHED = 1517.7746 1-4 NB = 526.8158 1-4 EEL = 9455.6671 VDWAALS = -965.2416 EELEC = -11986.5180 EGB = -2869.1858 RESTRAINT = 797.4722 ESURF= 51.4984 EAMBER (non-restraint) = -2553.8112 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.473 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 73500 TIME(PS) = 147.000 TEMP(K) = 298.82 PRESS = 0.0 Etot = 55.2678 EKtot = 1813.5179 EPtot = -1758.2501 BOND = 466.9118 ANGLE = 1200.3753 DIHED = 1563.3026 1-4 NB = 556.2671 1-4 EEL = 9530.8354 VDWAALS = -996.8897 EELEC = -12058.6096 EGB = -2856.2851 RESTRAINT = 786.9488 ESURF= 48.8933 EAMBER (non-restraint) = -2545.1988 ------------------------------------------------------------------------------ NMR restraints: Bond = 427.770 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.192635 -0.650530 0.319407 NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 305.46 PRESS = 0.0 Etot = 87.5146 EKtot = 1853.7957 EPtot = -1766.2811 BOND = 455.3204 ANGLE = 1246.4433 DIHED = 1563.3567 1-4 NB = 537.8762 1-4 EEL = 9480.7635 VDWAALS = -995.8789 EELEC = -12135.0236 EGB = -2743.4644 RESTRAINT = 774.6887 ESURF= 49.6369 EAMBER (non-restraint) = -2540.9698 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.562 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 74500 TIME(PS) = 149.000 TEMP(K) = 289.22 PRESS = 0.0 Etot = 28.3841 EKtot = 1755.2391 EPtot = -1726.8550 BOND = 458.8201 ANGLE = 1259.6731 DIHED = 1551.1592 1-4 NB = 550.3199 1-4 EEL = 9514.0278 VDWAALS = -999.7502 EELEC = -11914.2623 EGB = -2999.4719 RESTRAINT = 803.3119 ESURF= 49.3174 EAMBER (non-restraint) = -2530.1669 ------------------------------------------------------------------------------ NMR restraints: Bond = 400.609 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.368264 -0.050864 -0.551145 NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 296.21 PRESS = 0.0 Etot = 72.4902 EKtot = 1797.6734 EPtot = -1725.1832 BOND = 465.0779 ANGLE = 1226.5667 DIHED = 1581.9664 1-4 NB = 541.4975 1-4 EEL = 9534.5136 VDWAALS = -1017.7223 EELEC = -12167.7085 EGB = -2732.2381 RESTRAINT = 793.2423 ESURF= 49.6211 EAMBER (non-restraint) = -2518.4256 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.216 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 75500 TIME(PS) = 151.000 TEMP(K) = 308.58 PRESS = 0.0 Etot = 155.8073 EKtot = 1872.7415 EPtot = -1716.9342 BOND = 482.9225 ANGLE = 1248.7034 DIHED = 1563.9524 1-4 NB = 538.2869 1-4 EEL = 9531.4959 VDWAALS = -1011.8388 EELEC = -11844.0826 EGB = -3076.4792 RESTRAINT = 799.8821 ESURF= 50.2233 EAMBER (non-restraint) = -2516.8163 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.140 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.735247 0.200297 -0.397583 NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 292.46 PRESS = 0.0 Etot = -12.1080 EKtot = 1774.9144 EPtot = -1787.0224 BOND = 454.7648 ANGLE = 1267.3286 DIHED = 1582.8324 1-4 NB = 523.1168 1-4 EEL = 9463.7608 VDWAALS = -1022.0143 EELEC = -12211.8203 EGB = -2659.2566 RESTRAINT = 764.5714 ESURF= 49.6941 EAMBER (non-restraint) = -2551.5938 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.039 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 76500 TIME(PS) = 153.000 TEMP(K) = 292.41 PRESS = 0.0 Etot = 67.6178 EKtot = 1774.5941 EPtot = -1706.9763 BOND = 475.8889 ANGLE = 1274.5267 DIHED = 1553.4673 1-4 NB = 531.8496 1-4 EEL = 9485.0108 VDWAALS = -996.5114 EELEC = -11966.5620 EGB = -2901.4515 RESTRAINT = 786.5664 ESURF= 50.2388 EAMBER (non-restraint) = -2493.5427 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.002 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.097056 0.144315 0.120482 NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 291.29 PRESS = 0.0 Etot = -13.4364 EKtot = 1767.8006 EPtot = -1781.2370 BOND = 479.7759 ANGLE = 1224.8232 DIHED = 1565.1288 1-4 NB = 529.3884 1-4 EEL = 9503.6651 VDWAALS = -999.2500 EELEC = -11959.1931 EGB = -2951.8205 RESTRAINT = 776.7921 ESURF= 49.4531 EAMBER (non-restraint) = -2558.0291 ------------------------------------------------------------------------------ NMR restraints: Bond = 412.342 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 77500 TIME(PS) = 155.000 TEMP(K) = 298.52 PRESS = 0.0 Etot = 77.3172 EKtot = 1811.6599 EPtot = -1734.3427 BOND = 483.3932 ANGLE = 1243.5374 DIHED = 1543.5975 1-4 NB = 555.4457 1-4 EEL = 9485.8729 VDWAALS = -991.2351 EELEC = -12281.9943 EGB = -2595.1091 RESTRAINT = 772.6616 ESURF= 49.4876 EAMBER (non-restraint) = -2507.0043 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.166 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.293663 0.410324 -0.356729 NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 286.96 PRESS = 0.0 Etot = 11.4161 EKtot = 1741.5498 EPtot = -1730.1337 BOND = 434.8459 ANGLE = 1296.0925 DIHED = 1568.3930 1-4 NB = 548.0418 1-4 EEL = 9499.5621 VDWAALS = -997.8170 EELEC = -12458.2351 EGB = -2457.1990 RESTRAINT = 786.7824 ESURF= 49.3997 EAMBER (non-restraint) = -2516.9161 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.300 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 78500 TIME(PS) = 157.000 TEMP(K) = 292.16 PRESS = 0.0 Etot = 25.1949 EKtot = 1773.0868 EPtot = -1747.8919 BOND = 482.6694 ANGLE = 1216.3014 DIHED = 1566.0303 1-4 NB = 534.6078 1-4 EEL = 9509.8084 VDWAALS = -990.0208 EELEC = -11788.3695 EGB = -3114.1101 RESTRAINT = 785.8104 ESURF= 49.3810 EAMBER (non-restraint) = -2533.7023 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.557 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.055991 0.024333 0.095554 NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 299.62 PRESS = 0.0 Etot = -55.6816 EKtot = 1818.3854 EPtot = -1874.0670 BOND = 451.4395 ANGLE = 1177.3650 DIHED = 1578.2897 1-4 NB = 533.3670 1-4 EEL = 9485.7081 VDWAALS = -1010.6858 EELEC = -12559.5308 EGB = -2349.5400 RESTRAINT = 769.9198 ESURF= 49.6004 EAMBER (non-restraint) = -2643.9868 ------------------------------------------------------------------------------ NMR restraints: Bond = 414.691 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 79500 TIME(PS) = 159.000 TEMP(K) = 294.20 PRESS = 0.0 Etot = -3.5774 EKtot = 1785.4414 EPtot = -1789.0188 BOND = 446.1998 ANGLE = 1200.2246 DIHED = 1581.3801 1-4 NB = 535.4396 1-4 EEL = 9499.2250 VDWAALS = -1016.3137 EELEC = -11925.2239 EGB = -2946.0306 RESTRAINT = 786.7290 ESURF= 49.3514 EAMBER (non-restraint) = -2575.7478 ------------------------------------------------------------------------------ NMR restraints: Bond = 404.224 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.402217 0.109434 0.324681 NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 291.12 PRESS = 0.0 Etot = 7.3451 EKtot = 1766.7519 EPtot = -1759.4068 BOND = 451.7841 ANGLE = 1256.3293 DIHED = 1550.9020 1-4 NB = 541.1421 1-4 EEL = 9507.8658 VDWAALS = -981.8862 EELEC = -11767.9382 EGB = -3148.2489 RESTRAINT = 781.2370 ESURF= 49.4061 EAMBER (non-restraint) = -2540.6439 ------------------------------------------------------------------------------ NMR restraints: Bond = 423.964 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 80500 TIME(PS) = 161.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = 125.7337 EKtot = 1839.7870 EPtot = -1714.0533 BOND = 479.9551 ANGLE = 1248.0111 DIHED = 1567.7098 1-4 NB = 539.3965 1-4 EEL = 9488.2326 VDWAALS = -999.9656 EELEC = -11820.6409 EGB = -3045.3975 RESTRAINT = 778.7826 ESURF= 49.8631 EAMBER (non-restraint) = -2492.8359 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.120 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.342326 -0.237069 0.035010 NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 298.69 PRESS = 0.0 Etot = 96.6449 EKtot = 1812.7161 EPtot = -1716.0712 BOND = 505.2916 ANGLE = 1199.7607 DIHED = 1568.5251 1-4 NB = 533.4070 1-4 EEL = 9474.9198 VDWAALS = -996.0288 EELEC = -11565.4868 EGB = -3282.1622 RESTRAINT = 795.6148 ESURF= 50.0875 EAMBER (non-restraint) = -2511.6860 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.350 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 81500 TIME(PS) = 163.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = 75.6480 EKtot = 1832.8333 EPtot = -1757.1852 BOND = 453.2166 ANGLE = 1218.9822 DIHED = 1566.0635 1-4 NB = 542.0363 1-4 EEL = 9509.6262 VDWAALS = -995.2015 EELEC = -12060.2698 EGB = -2830.1351 RESTRAINT = 787.5408 ESURF= 50.9555 EAMBER (non-restraint) = -2544.7260 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.255 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.601740 -0.727627 -0.336367 NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = 86.0648 EKtot = 1826.7403 EPtot = -1740.6755 BOND = 467.9460 ANGLE = 1198.5573 DIHED = 1550.0942 1-4 NB = 548.9777 1-4 EEL = 9527.2172 VDWAALS = -991.5683 EELEC = -12271.4862 EGB = -2624.5177 RESTRAINT = 803.7130 ESURF= 50.3913 EAMBER (non-restraint) = -2544.3885 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.913 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 82500 TIME(PS) = 165.000 TEMP(K) = 307.29 PRESS = 0.0 Etot = 82.4042 EKtot = 1864.9128 EPtot = -1782.5086 BOND = 433.1144 ANGLE = 1258.3614 DIHED = 1562.5192 1-4 NB = 538.5667 1-4 EEL = 9483.7111 VDWAALS = -997.1756 EELEC = -12398.1266 EGB = -2493.4340 RESTRAINT = 780.5296 ESURF= 49.4252 EAMBER (non-restraint) = -2563.0382 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.266 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.441360 -0.344613 -0.105083 NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = 57.8691 EKtot = 1840.9087 EPtot = -1783.0396 BOND = 476.2343 ANGLE = 1229.4450 DIHED = 1566.8804 1-4 NB = 527.2393 1-4 EEL = 9476.6499 VDWAALS = -996.2127 EELEC = -12152.5596 EGB = -2733.0883 RESTRAINT = 772.8056 ESURF= 49.5665 EAMBER (non-restraint) = -2555.8453 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.054 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 83500 TIME(PS) = 167.000 TEMP(K) = 306.16 PRESS = 0.0 Etot = 75.8955 EKtot = 1858.0285 EPtot = -1782.1329 BOND = 446.0842 ANGLE = 1226.7660 DIHED = 1553.9250 1-4 NB = 532.9146 1-4 EEL = 9502.7110 VDWAALS = -970.1708 EELEC = -12265.5556 EGB = -2646.1771 RESTRAINT = 786.6040 ESURF= 50.7658 EAMBER (non-restraint) = -2568.7369 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.492 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.029511 0.290195 0.867521 NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = 41.3319 EKtot = 1844.6464 EPtot = -1803.3145 BOND = 449.5489 ANGLE = 1219.4274 DIHED = 1556.2663 1-4 NB = 533.6966 1-4 EEL = 9476.0623 VDWAALS = -1006.5439 EELEC = -12253.4295 EGB = -2613.5992 RESTRAINT = 786.0470 ESURF= 49.2096 EAMBER (non-restraint) = -2589.3615 ------------------------------------------------------------------------------ NMR restraints: Bond = 421.560 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 84500 TIME(PS) = 169.000 TEMP(K) = 306.99 PRESS = 0.0 Etot = 115.5406 EKtot = 1863.0887 EPtot = -1747.5481 BOND = 415.7723 ANGLE = 1292.2590 DIHED = 1567.4055 1-4 NB = 533.1206 1-4 EEL = 9505.5119 VDWAALS = -1016.2865 EELEC = -12128.2578 EGB = -2751.3725 RESTRAINT = 785.1544 ESURF= 49.1451 EAMBER (non-restraint) = -2532.7025 ------------------------------------------------------------------------------ NMR restraints: Bond = 418.866 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.140941 -0.451936 -0.226523 NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = 33.6701 EKtot = 1825.2082 EPtot = -1791.5381 BOND = 451.2514 ANGLE = 1220.6833 DIHED = 1574.5377 1-4 NB = 537.3155 1-4 EEL = 9508.1524 VDWAALS = -1037.5512 EELEC = -12055.5335 EGB = -2823.9809 RESTRAINT = 784.5112 ESURF= 49.0760 EAMBER (non-restraint) = -2576.0493 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.445 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 85500 TIME(PS) = 171.000 TEMP(K) = 298.45 PRESS = 0.0 Etot = 62.3167 EKtot = 1811.2476 EPtot = -1748.9309 BOND = 448.4871 ANGLE = 1236.1588 DIHED = 1550.7697 1-4 NB = 552.7592 1-4 EEL = 9502.5985 VDWAALS = -1009.7926 EELEC = -11701.8364 EGB = -3169.3096 RESTRAINT = 791.3801 ESURF= 49.8545 EAMBER (non-restraint) = -2540.3110 ------------------------------------------------------------------------------ NMR restraints: Bond = 422.325 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.425640 0.279901 0.447432 NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 298.84 PRESS = 0.0 Etot = 19.7299 EKtot = 1813.6229 EPtot = -1793.8930 BOND = 437.9693 ANGLE = 1268.3311 DIHED = 1522.7164 1-4 NB = 527.3738 1-4 EEL = 9466.9492 VDWAALS = -989.3343 EELEC = -12157.1474 EGB = -2704.0436 RESTRAINT = 783.3407 ESURF= 49.9519 EAMBER (non-restraint) = -2577.2337 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.324 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 86500 TIME(PS) = 173.000 TEMP(K) = 296.30 PRESS = 0.0 Etot = 50.1007 EKtot = 1798.1826 EPtot = -1748.0818 BOND = 464.7254 ANGLE = 1243.3777 DIHED = 1543.1718 1-4 NB = 540.0940 1-4 EEL = 9463.5817 VDWAALS = -999.7235 EELEC = -11782.1854 EGB = -3056.0575 RESTRAINT = 785.2930 ESURF= 49.6409 EAMBER (non-restraint) = -2533.3748 ------------------------------------------------------------------------------ NMR restraints: Bond = 413.297 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.352367 0.272783 0.063131 NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = 23.0621 EKtot = 1823.6325 EPtot = -1800.5704 BOND = 470.1511 ANGLE = 1214.2926 DIHED = 1554.8261 1-4 NB = 535.7007 1-4 EEL = 9486.5437 VDWAALS = -1012.1498 EELEC = -12266.9778 EGB = -2599.5317 RESTRAINT = 767.5877 ESURF= 48.9871 EAMBER (non-restraint) = -2568.1581 ------------------------------------------------------------------------------ NMR restraints: Bond = 407.230 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 87500 TIME(PS) = 175.000 TEMP(K) = 298.29 PRESS = 0.0 Etot = 72.7005 EKtot = 1810.3121 EPtot = -1737.6116 BOND = 479.3195 ANGLE = 1280.3848 DIHED = 1551.9184 1-4 NB = 509.1010 1-4 EEL = 9497.4893 VDWAALS = -1007.4796 EELEC = -12108.0667 EGB = -2758.3479 RESTRAINT = 769.1106 ESURF= 48.9591 EAMBER (non-restraint) = -2506.7221 ------------------------------------------------------------------------------ NMR restraints: Bond = 416.832 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.142289 -0.054463 0.450658 NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 309.23 PRESS = 0.0 Etot = 155.3335 EKtot = 1876.6650 EPtot = -1721.3315 BOND = 456.1402 ANGLE = 1258.6447 DIHED = 1570.2108 1-4 NB = 545.5138 1-4 EEL = 9522.1396 VDWAALS = -986.7543 EELEC = -12169.0047 EGB = -2757.2281 RESTRAINT = 789.9147 ESURF= 49.0918 EAMBER (non-restraint) = -2511.2463 ------------------------------------------------------------------------------ NMR restraints: Bond = 424.451 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 88500 TIME(PS) = 177.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = 64.3778 EKtot = 1826.2632 EPtot = -1761.8854 BOND = 472.7581 ANGLE = 1252.2626 DIHED = 1562.3155 1-4 NB = 538.7317 1-4 EEL = 9450.3217 VDWAALS = -1010.2473 EELEC = -11982.3973 EGB = -2883.6725 RESTRAINT = 788.2874 ESURF= 49.7546 EAMBER (non-restraint) = -2550.1728 ------------------------------------------------------------------------------ NMR restraints: Bond = 411.928 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.232991 0.215312 0.167485 NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 292.68 PRESS = 0.0 Etot = 85.9058 EKtot = 1776.2418 EPtot = -1690.3359 BOND = 468.4942 ANGLE = 1291.7491 DIHED = 1565.2051 1-4 NB = 533.4317 1-4 EEL = 9469.8997 VDWAALS = -995.9249 EELEC = -12010.1137 EGB = -2852.0418 RESTRAINT = 787.9557 ESURF= 51.0089 EAMBER (non-restraint) = -2478.2916 ------------------------------------------------------------------------------ NMR restraints: Bond = 398.680 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 89500 TIME(PS) = 179.000 TEMP(K) = 305.95 PRESS = 0.0 Etot = 106.2650 EKtot = 1856.7541 EPtot = -1750.4891 BOND = 493.6079 ANGLE = 1232.7630 DIHED = 1567.4201 1-4 NB = 525.6150 1-4 EEL = 9469.0607 VDWAALS = -1005.8682 EELEC = -11829.8533 EGB = -3034.8771 RESTRAINT = 782.1289 ESURF= 49.5140 EAMBER (non-restraint) = -2532.6180 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.800 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.032581 -0.013138 -0.042356 NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 295.43 PRESS = 0.0 Etot = 0.1394 EKtot = 1792.9497 EPtot = -1792.8102 BOND = 462.2619 ANGLE = 1226.1555 DIHED = 1564.8095 1-4 NB = 523.3249 1-4 EEL = 9502.1313 VDWAALS = -1008.9958 EELEC = -11856.1113 EGB = -3020.7806 RESTRAINT = 765.1855 ESURF= 49.2087 EAMBER (non-restraint) = -2557.9958 ------------------------------------------------------------------------------ NMR restraints: Bond = 424.609 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 90500 TIME(PS) = 181.000 TEMP(K) = 290.82 PRESS = 0.0 Etot = -22.1057 EKtot = 1764.9310 EPtot = -1787.0367 BOND = 465.4833 ANGLE = 1220.0469 DIHED = 1563.1302 1-4 NB = 528.9550 1-4 EEL = 9441.8273 VDWAALS = -1013.8823 EELEC = -12310.3534 EGB = -2518.8589 RESTRAINT = 786.9278 ESURF= 49.6875 EAMBER (non-restraint) = -2573.9645 ------------------------------------------------------------------------------ NMR restraints: Bond = 408.137 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.069366 -0.012996 -0.553797 NSTEP = 91000 TIME(PS) = 182.000 TEMP(K) = 299.37 PRESS = 0.0 Etot = 9.5593 EKtot = 1816.8236 EPtot = -1807.2643 BOND = 487.1809 ANGLE = 1192.9139 DIHED = 1561.9812 1-4 NB = 523.6792 1-4 EEL = 9476.5441 VDWAALS = -988.8600 EELEC = -11753.5239 EGB = -3132.6324 RESTRAINT = 776.1640 ESURF= 49.2888 EAMBER (non-restraint) = -2583.4283 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.120 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 91500 TIME(PS) = 183.000 TEMP(K) = 292.00 PRESS = 0.0 Etot = 15.8131 EKtot = 1772.1177 EPtot = -1756.3047 BOND = 487.9118 ANGLE = 1237.1995 DIHED = 1548.6403 1-4 NB = 538.0440 1-4 EEL = 9427.1622 VDWAALS = -999.7138 EELEC = -11821.4715 EGB = -3016.7322 RESTRAINT = 792.7873 ESURF= 49.8677 EAMBER (non-restraint) = -2549.0920 ------------------------------------------------------------------------------ NMR restraints: Bond = 405.396 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.132042 0.062680 0.048023 NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 284.49 PRESS = 0.0 Etot = -20.7797 EKtot = 1726.5160 EPtot = -1747.2958 BOND = 471.0037 ANGLE = 1289.0961 DIHED = 1546.2335 1-4 NB = 545.2119 1-4 EEL = 9465.9584 VDWAALS = -1006.9201 EELEC = -12004.8775 EGB = -2885.0621 RESTRAINT = 782.5039 ESURF= 49.5564 EAMBER (non-restraint) = -2529.7997 ------------------------------------------------------------------------------ NMR restraints: Bond = 410.261 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 92500 TIME(PS) = 185.000 TEMP(K) = 305.38 PRESS = 0.0 Etot = 43.0042 EKtot = 1853.3322 EPtot = -1810.3280 BOND = 471.8353 ANGLE = 1196.4742 DIHED = 1537.6661 1-4 NB = 521.8002 1-4 EEL = 9489.0152 VDWAALS = -978.4820 EELEC = -11734.2217 EGB = -3151.1051 RESTRAINT = 786.6686 ESURF= 50.0211 EAMBER (non-restraint) = -2596.9966 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.244 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.131055 -0.380786 -0.020878 NSTEP = 93000 TIME(PS) = 186.000 TEMP(K) = 295.50 PRESS = 0.0 Etot = 51.8425 EKtot = 1793.3591 EPtot = -1741.5166 BOND = 457.7123 ANGLE = 1229.9535 DIHED = 1598.0559 1-4 NB = 533.9754 1-4 EEL = 9513.9348 VDWAALS = -1016.9807 EELEC = -12071.4141 EGB = -2827.0773 RESTRAINT = 790.2322 ESURF= 50.0914 EAMBER (non-restraint) = -2531.7488 ------------------------------------------------------------------------------ NMR restraints: Bond = 415.456 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 93500 TIME(PS) = 187.000 TEMP(K) = 295.88 PRESS = 0.0 Etot = 27.6627 EKtot = 1795.6731 EPtot = -1768.0104 BOND = 452.8079 ANGLE = 1243.4810 DIHED = 1560.4636 1-4 NB = 542.4476 1-4 EEL = 9478.4190 VDWAALS = -1015.3939 EELEC = -11984.5989 EGB = -2888.5594 RESTRAINT = 793.5854 ESURF= 49.3373 EAMBER (non-restraint) = -2561.5958 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.156 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.095846 0.029020 -0.128927 NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 307.96 PRESS = 0.0 Etot = 82.4207 EKtot = 1868.9471 EPtot = -1786.5264 BOND = 479.7380 ANGLE = 1220.1305 DIHED = 1556.4220 1-4 NB = 525.4237 1-4 EEL = 9454.3463 VDWAALS = -999.4329 EELEC = -11990.5414 EGB = -2860.1878 RESTRAINT = 777.8512 ESURF= 49.7240 EAMBER (non-restraint) = -2564.3776 ------------------------------------------------------------------------------ NMR restraints: Bond = 404.683 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 94500 TIME(PS) = 189.000 TEMP(K) = 293.75 PRESS = 0.0 Etot = 12.1232 EKtot = 1782.7633 EPtot = -1770.6402 BOND = 468.8079 ANGLE = 1236.0026 DIHED = 1562.5364 1-4 NB = 539.8967 1-4 EEL = 9440.6623 VDWAALS = -986.1197 EELEC = -12342.8198 EGB = -2521.2925 RESTRAINT = 781.8291 ESURF= 49.8568 EAMBER (non-restraint) = -2552.4693 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.284 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.384254 -0.738254 0.060223 NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 293.65 PRESS = 0.0 Etot = 42.7469 EKtot = 1782.1166 EPtot = -1739.3697 BOND = 462.8171 ANGLE = 1248.7051 DIHED = 1546.7433 1-4 NB = 539.0811 1-4 EEL = 9495.5007 VDWAALS = -982.0198 EELEC = -12056.7707 EGB = -2825.1280 RESTRAINT = 781.7505 ESURF= 49.9510 EAMBER (non-restraint) = -2521.1202 ------------------------------------------------------------------------------ NMR restraints: Bond = 406.306 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 95500 TIME(PS) = 191.000 TEMP(K) = 298.10 PRESS = 0.0 Etot = 40.4119 EKtot = 1809.1213 EPtot = -1768.7094 BOND = 459.4281 ANGLE = 1232.6915 DIHED = 1561.5624 1-4 NB = 539.3207 1-4 EEL = 9520.3928 VDWAALS = -993.1496 EELEC = -12332.2807 EGB = -2578.4669 RESTRAINT = 771.5802 ESURF= 50.2121 EAMBER (non-restraint) = -2540.2896 ------------------------------------------------------------------------------ NMR restraints: Bond = 420.598 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.088160 0.267757 0.261383 NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = 5.9718 EKtot = 1821.2754 EPtot = -1815.3035 BOND = 443.0202 ANGLE = 1200.8489 DIHED = 1548.7899 1-4 NB = 551.2318 1-4 EEL = 9514.5648 VDWAALS = -993.1946 EELEC = -12089.4477 EGB = -2810.2936 RESTRAINT = 769.8297 ESURF= 49.3470 EAMBER (non-restraint) = -2585.1333 ------------------------------------------------------------------------------ NMR restraints: Bond = 420.095 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 96500 TIME(PS) = 193.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = 68.4580 EKtot = 1828.9891 EPtot = -1760.5311 BOND = 500.8039 ANGLE = 1213.5601 DIHED = 1578.4093 1-4 NB = 526.0781 1-4 EEL = 9516.5685 VDWAALS = -999.0886 EELEC = -12459.7158 EGB = -2449.0620 RESTRAINT = 762.2867 ESURF= 49.6287 EAMBER (non-restraint) = -2522.8177 ------------------------------------------------------------------------------ NMR restraints: Bond = 423.866 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.083480 0.356273 -0.563761 NSTEP = 97000 TIME(PS) = 194.000 TEMP(K) = 296.09 PRESS = 0.0 Etot = 8.6266 EKtot = 1796.9507 EPtot = -1788.3241 BOND = 464.0175 ANGLE = 1218.3716 DIHED = 1553.7880 1-4 NB = 545.2671 1-4 EEL = 9498.3765 VDWAALS = -998.1827 EELEC = -12197.7264 EGB = -2708.6861 RESTRAINT = 786.2872 ESURF= 50.1633 EAMBER (non-restraint) = -2574.6113 ------------------------------------------------------------------------------ NMR restraints: Bond = 414.468 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 97500 TIME(PS) = 195.000 TEMP(K) = 304.81 PRESS = 0.0 Etot = 88.2565 EKtot = 1849.8375 EPtot = -1761.5809 BOND = 460.5680 ANGLE = 1244.6582 DIHED = 1551.8741 1-4 NB = 544.3603 1-4 EEL = 9488.8554 VDWAALS = -996.8368 EELEC = -12242.0574 EGB = -2658.0105 RESTRAINT = 794.1889 ESURF= 50.8188 EAMBER (non-restraint) = -2555.7698 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.972 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.362448 -0.005390 -0.440642 NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 294.87 PRESS = 0.0 Etot = -14.5778 EKtot = 1789.5423 EPtot = -1804.1201 BOND = 449.1077 ANGLE = 1263.6260 DIHED = 1529.1751 1-4 NB = 537.1368 1-4 EEL = 9437.1170 VDWAALS = -998.4750 EELEC = -12249.1754 EGB = -2608.5130 RESTRAINT = 785.8156 ESURF= 50.0651 EAMBER (non-restraint) = -2589.9357 ------------------------------------------------------------------------------ NMR restraints: Bond = 404.119 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 98500 TIME(PS) = 197.000 TEMP(K) = 296.14 PRESS = 0.0 Etot = 41.5024 EKtot = 1797.2669 EPtot = -1755.7645 BOND = 480.4867 ANGLE = 1242.5170 DIHED = 1539.1666 1-4 NB = 526.8236 1-4 EEL = 9484.3855 VDWAALS = -978.4978 EELEC = -12007.7823 EGB = -2879.9166 RESTRAINT = 786.3685 ESURF= 50.6843 EAMBER (non-restraint) = -2542.1330 ------------------------------------------------------------------------------ NMR restraints: Bond = 403.899 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.060112 0.250251 0.590117 NSTEP = 99000 TIME(PS) = 198.000 TEMP(K) = 298.42 PRESS = 0.0 Etot = -2.5816 EKtot = 1811.0877 EPtot = -1813.6694 BOND = 444.6444 ANGLE = 1189.9889 DIHED = 1567.1690 1-4 NB = 554.3874 1-4 EEL = 9505.6424 VDWAALS = -1004.8217 EELEC = -12297.5267 EGB = -2593.9953 RESTRAINT = 770.3010 ESURF= 50.5412 EAMBER (non-restraint) = -2583.9704 ------------------------------------------------------------------------------ NMR restraints: Bond = 409.028 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 99500 TIME(PS) = 199.000 TEMP(K) = 295.69 PRESS = 0.0 Etot = 28.1319 EKtot = 1794.4990 EPtot = -1766.3671 BOND = 442.4982 ANGLE = 1248.3144 DIHED = 1557.1004 1-4 NB = 539.5592 1-4 EEL = 9500.6718 VDWAALS = -976.8800 EELEC = -12101.2347 EGB = -2803.5518 RESTRAINT = 776.2496 ESURF= 50.9057 EAMBER (non-restraint) = -2542.6167 ------------------------------------------------------------------------------ NMR restraints: Bond = 408.874 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.553748 0.128877 0.576971 NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = 63.4867 EKtot = 1822.2295 EPtot = -1758.7428 BOND = 474.6751 ANGLE = 1232.0094 DIHED = 1562.9247 1-4 NB = 534.3386 1-4 EEL = 9509.2216 VDWAALS = -1017.7965 EELEC = -12528.8580 EGB = -2368.4283 RESTRAINT = 792.6529 ESURF= 50.5176 EAMBER (non-restraint) = -2551.3957 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.518 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 100000 S T E P S NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 304.37 PRESS = 0.0 Etot = 127.5020 EKtot = 1847.1985 EPtot = -1719.6965 BOND = 465.0140 ANGLE = 1234.9005 DIHED = 1562.4587 1-4 NB = 536.8522 1-4 EEL = 9498.6520 VDWAALS = -997.9446 EELEC = -12035.6981 EGB = -2848.7986 RESTRAINT = 814.7488 ESURF= 50.1186 EAMBER (non-restraint) = -2534.4453 ------------------------------------------------------------------------------ NMR restraints: Bond = 402.518 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 15.94 PRESS = 0.0 Etot = 198.8353 EKtot = 96.7671 EPtot = 134.0729 BOND = 19.9013 ANGLE = 33.3938 DIHED = 16.3183 1-4 NB = 9.3139 1-4 EEL = 25.7806 VDWAALS = 14.3269 EELEC = 241.9457 EGB = 237.5303 RESTRAINT = 119.3421 ESURF= 0.7429 EAMBER (non-restraint) = 14.7308 ------------------------------------------------------------------------------ NMR restraints on final step: -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Calc gb radii 6602.99 (22.57% of Gen B) | Communicate gb radii 136.05 ( 0.46% of Gen B) | Calc gb diag 13308.43 (45.48% of Gen B) | Calc gb off-diag 5613.66 (19.19% of Gen B) | Surface area energy 3597.29 (12.29% of Gen B) | Other 1.99 ( 0.01% of Gen B) | Gen Born time 29260.40 (100.0% of Nonbo) | Nonbond force 29260.58 (99.00% of Force) | Bond/Angle/Dihedral 172.34 ( 0.58% of Force) | FRC Collect time 8.41 ( 0.03% of Force) | Other 113.36 ( 0.38% of Force) | Force time 29554.69 (99.49% of Runmd) | Shake time 16.00 ( 0.05% of Runmd) | Verlet update time 130.15 ( 0.44% of Runmd) | CRD distribute time 4.28 ( 0.01% of Runmd) | Runmd Time 29706.28 (100.0% of Total) | Total time 29706.36 (100.0% of ALL ) | Number of list builds : 0 | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 17:05:25.388 on 11/04/2008 | Setup done at 17:05:25.464 on 11/04/2008 | Run done at 01:20:31.756 on 11/05/2008 | wallclock() was called 3700036 times