------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 11/03/2008 at 16:49:19 [-O]verwriting output File Assignments: | MDIN: fib_heat.in | MDOUT: fib_heat.out |INPCRD: fib_min221.rst | PARM: fib_lin.prmtop |RESTRT: fib_heat.rst | REFC: fib_min221.rst | MDVEL: mdvel | MDEN: mden | MDCRD: fib_heat.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 / hold the fibril fixed 10.0 ATOM 1 900 / &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 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: 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) = 304.17 PRESS = 0.0 Etot = -692.9467 EKtot = 1845.9726 EPtot = -2538.9194 BOND = 475.4204 ANGLE = 1241.8534 DIHED = 1483.9728 1-4 NB = 518.3529 1-4 EEL = 9463.9057 VDWAALS = -936.4574 EELEC = -11457.4734 EGB = -3388.1775 RESTRAINT = 0.0000 ESURF= 59.6836 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.946285 0.197582 1.484818 NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 294.41 PRESS = 0.0 Etot = -741.9106 EKtot = 1786.7127 EPtot = -2528.6233 BOND = 502.0857 ANGLE = 1240.7344 DIHED = 1435.8083 1-4 NB = 539.1378 1-4 EEL = 9511.1276 VDWAALS = -918.2517 EELEC = -11867.2819 EGB = -3031.3401 RESTRAINT = 0.0000 ESURF= 59.3565 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 304.77 PRESS = 0.0 Etot = -747.7482 EKtot = 1849.6285 EPtot = -2597.3766 BOND = 475.5444 ANGLE = 1197.2769 DIHED = 1437.8230 1-4 NB = 547.4629 1-4 EEL = 9464.5661 VDWAALS = -942.7769 EELEC = -11641.0806 EGB = -3195.3431 RESTRAINT = 0.0000 ESURF= 59.1508 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.332135 -0.231642 -0.541876 NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -727.6667 EKtot = 1840.1669 EPtot = -2567.8336 BOND = 501.4944 ANGLE = 1248.9227 DIHED = 1393.0102 1-4 NB = 535.4745 1-4 EEL = 9476.4946 VDWAALS = -902.9020 EELEC = -12163.7414 EGB = -2716.2101 RESTRAINT = 0.0000 ESURF= 59.6235 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 296.04 PRESS = 0.0 Etot = -766.4941 EKtot = 1796.6244 EPtot = -2563.1185 BOND = 455.7578 ANGLE = 1253.2077 DIHED = 1446.1681 1-4 NB = 546.8157 1-4 EEL = 9454.2415 VDWAALS = -940.6674 EELEC = -11637.6107 EGB = -3201.3940 RESTRAINT = 0.0000 ESURF= 60.3627 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.865826 0.106507 0.146838 NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 295.24 PRESS = 0.0 Etot = -841.4096 EKtot = 1791.7852 EPtot = -2633.1948 BOND = 456.3260 ANGLE = 1217.1572 DIHED = 1395.3333 1-4 NB = 528.4435 1-4 EEL = 9471.7711 VDWAALS = -903.5535 EELEC = -11862.4573 EGB = -2996.6481 RESTRAINT = 0.2860 ESURF= 60.1469 EAMBER (non-restraint) = -2633.4809 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.286 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -828.0039 EKtot = 1833.2443 EPtot = -2661.2482 BOND = 482.4436 ANGLE = 1227.1488 DIHED = 1394.6515 1-4 NB = 528.5688 1-4 EEL = 9464.7963 VDWAALS = -935.7435 EELEC = -12012.7336 EGB = -2869.2963 RESTRAINT = 0.0518 ESURF= 58.8644 EAMBER (non-restraint) = -2661.3000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.052 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.127879 0.103325 -0.003811 NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 293.65 PRESS = 0.0 Etot = -883.2531 EKtot = 1782.1025 EPtot = -2665.3555 BOND = 472.7933 ANGLE = 1225.9580 DIHED = 1373.5694 1-4 NB = 532.0475 1-4 EEL = 9475.3184 VDWAALS = -953.7292 EELEC = -11770.3227 EGB = -3078.8205 RESTRAINT = 0.0000 ESURF= 57.8303 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 308.47 PRESS = 0.0 Etot = -782.3894 EKtot = 1872.0778 EPtot = -2654.4673 BOND = 484.4879 ANGLE = 1230.3149 DIHED = 1406.8660 1-4 NB = 525.0134 1-4 EEL = 9461.9766 VDWAALS = -953.1100 EELEC = -11952.9562 EGB = -2915.1663 RESTRAINT = 0.0000 ESURF= 58.1064 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.098537 0.371215 -0.264403 NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 305.39 PRESS = 0.0 Etot = -771.4141 EKtot = 1853.4028 EPtot = -2624.8169 BOND = 488.3757 ANGLE = 1206.3656 DIHED = 1433.9177 1-4 NB = 536.1827 1-4 EEL = 9515.9546 VDWAALS = -960.1212 EELEC = -12195.5930 EGB = -2706.2214 RESTRAINT = 0.0000 ESURF= 56.3224 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -837.6834 EKtot = 1839.4989 EPtot = -2677.1823 BOND = 452.5848 ANGLE = 1242.3634 DIHED = 1389.7415 1-4 NB = 536.1678 1-4 EEL = 9491.0645 VDWAALS = -950.0482 EELEC = -12320.9832 EGB = -2573.3735 RESTRAINT = 0.0000 ESURF= 55.3006 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.441019 -0.470730 0.385971 NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 309.58 PRESS = 0.0 Etot = -808.3120 EKtot = 1878.8292 EPtot = -2687.1412 BOND = 453.3560 ANGLE = 1255.6357 DIHED = 1381.0714 1-4 NB = 533.9810 1-4 EEL = 9450.0584 VDWAALS = -959.3494 EELEC = -12246.7199 EGB = -2611.5997 RESTRAINT = 0.0000 ESURF= 56.4253 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 294.55 PRESS = 0.0 Etot = -936.0522 EKtot = 1787.5739 EPtot = -2723.6260 BOND = 476.5738 ANGLE = 1214.9289 DIHED = 1376.0094 1-4 NB = 529.0429 1-4 EEL = 9500.5454 VDWAALS = -944.1032 EELEC = -12432.2922 EGB = -2500.3437 RESTRAINT = 0.0000 ESURF= 56.0127 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.915266 0.532473 -0.013732 NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 298.42 PRESS = 0.0 Etot = -862.0763 EKtot = 1811.0696 EPtot = -2673.1459 BOND = 460.6268 ANGLE = 1254.7283 DIHED = 1363.4058 1-4 NB = 539.0139 1-4 EEL = 9499.4159 VDWAALS = -931.0340 EELEC = -12411.4072 EGB = -2504.9297 RESTRAINT = 0.0000 ESURF= 57.0343 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -880.2725 EKtot = 1833.6368 EPtot = -2713.9093 BOND = 463.9713 ANGLE = 1223.9684 DIHED = 1361.0767 1-4 NB = 529.3256 1-4 EEL = 9490.3013 VDWAALS = -946.9817 EELEC = -12249.1443 EGB = -2642.7439 RESTRAINT = 0.0000 ESURF= 56.3172 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.021224 -0.069390 0.048077 NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 292.01 PRESS = 0.0 Etot = -910.3936 EKtot = 1772.1860 EPtot = -2682.5796 BOND = 486.8561 ANGLE = 1231.2639 DIHED = 1350.8715 1-4 NB = 532.0936 1-4 EEL = 9509.6054 VDWAALS = -925.9769 EELEC = -12558.1126 EGB = -2366.6173 RESTRAINT = 0.0000 ESURF= 57.4368 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 296.90 PRESS = 0.0 Etot = -822.0908 EKtot = 1801.8794 EPtot = -2623.9702 BOND = 477.9243 ANGLE = 1266.8438 DIHED = 1384.8988 1-4 NB = 536.4427 1-4 EEL = 9489.1425 VDWAALS = -957.0377 EELEC = -11881.9985 EGB = -2996.5650 RESTRAINT = 0.0000 ESURF= 56.3790 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.009141 0.109732 -0.852057 NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 294.69 PRESS = 0.0 Etot = -898.8762 EKtot = 1788.4239 EPtot = -2687.3000 BOND = 478.3859 ANGLE = 1189.2313 DIHED = 1402.2394 1-4 NB = 526.8557 1-4 EEL = 9428.7520 VDWAALS = -947.5540 EELEC = -12276.1144 EGB = -2546.2938 RESTRAINT = 0.0000 ESURF= 57.1978 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -878.6544 EKtot = 1814.8149 EPtot = -2693.4693 BOND = 472.6901 ANGLE = 1227.0842 DIHED = 1339.6723 1-4 NB = 563.7118 1-4 EEL = 9509.2295 VDWAALS = -925.3553 EELEC = -12295.8551 EGB = -2641.5599 RESTRAINT = 0.0000 ESURF= 56.9133 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.315729 -0.364449 0.227358 NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -845.1720 EKtot = 1845.0274 EPtot = -2690.1993 BOND = 481.6883 ANGLE = 1279.6402 DIHED = 1342.6935 1-4 NB = 531.1239 1-4 EEL = 9474.4320 VDWAALS = -958.2151 EELEC = -12114.1013 EGB = -2784.7759 RESTRAINT = 0.0000 ESURF= 57.3151 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 21.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -935.8876 EKtot = 1803.0564 EPtot = -2738.9439 BOND = 452.9849 ANGLE = 1217.3508 DIHED = 1345.5579 1-4 NB = 545.5179 1-4 EEL = 9514.5007 VDWAALS = -940.4254 EELEC = -12845.9341 EGB = -2084.3981 RESTRAINT = 0.0000 ESURF= 55.9014 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.491958 0.010996 0.100535 NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -866.2646 EKtot = 1838.9131 EPtot = -2705.1777 BOND = 448.9894 ANGLE = 1230.2533 DIHED = 1387.5008 1-4 NB = 551.3002 1-4 EEL = 9506.7271 VDWAALS = -952.0201 EELEC = -12557.0116 EGB = -2375.6633 RESTRAINT = 0.0000 ESURF= 54.7464 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 23.000 TEMP(K) = 305.31 PRESS = 0.0 Etot = -869.9344 EKtot = 1852.8707 EPtot = -2722.8051 BOND = 491.0971 ANGLE = 1184.9399 DIHED = 1353.0364 1-4 NB = 548.3354 1-4 EEL = 9478.1462 VDWAALS = -963.9686 EELEC = -12158.0407 EGB = -2711.2261 RESTRAINT = 0.0000 ESURF= 54.8753 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.689951 0.036186 -0.454370 NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -784.9976 EKtot = 1846.8303 EPtot = -2631.8278 BOND = 495.4203 ANGLE = 1260.9862 DIHED = 1351.4328 1-4 NB = 554.7640 1-4 EEL = 9510.9922 VDWAALS = -958.4193 EELEC = -11766.8070 EGB = -3135.2411 RESTRAINT = 0.0000 ESURF= 55.0439 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 25.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -859.3377 EKtot = 1830.8891 EPtot = -2690.2267 BOND = 471.2969 ANGLE = 1230.2765 DIHED = 1357.8924 1-4 NB = 541.0046 1-4 EEL = 9484.5866 VDWAALS = -960.2482 EELEC = -11844.2062 EGB = -3025.6566 RESTRAINT = 0.0000 ESURF= 54.8273 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.415480 -0.360795 0.729798 NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 293.85 PRESS = 0.0 Etot = -910.1485 EKtot = 1783.3137 EPtot = -2693.4622 BOND = 449.2194 ANGLE = 1270.5355 DIHED = 1366.5503 1-4 NB = 526.3123 1-4 EEL = 9478.4250 VDWAALS = -964.7342 EELEC = -11707.8474 EGB = -3167.1528 RESTRAINT = 0.0000 ESURF= 55.2296 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 27.000 TEMP(K) = 307.30 PRESS = 0.0 Etot = -826.4305 EKtot = 1864.9582 EPtot = -2691.3887 BOND = 465.8843 ANGLE = 1249.3164 DIHED = 1354.7667 1-4 NB = 539.9686 1-4 EEL = 9569.4862 VDWAALS = -974.0081 EELEC = -11776.7766 EGB = -3175.2186 RESTRAINT = 0.0000 ESURF= 55.1926 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.167633 0.010901 -0.445966 NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -803.2408 EKtot = 1820.8951 EPtot = -2624.1359 BOND = 497.5212 ANGLE = 1273.1298 DIHED = 1374.2096 1-4 NB = 539.0914 1-4 EEL = 9497.0203 VDWAALS = -965.3432 EELEC = -12146.9193 EGB = -2747.8541 RESTRAINT = 0.0000 ESURF= 55.0085 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 29.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -860.0924 EKtot = 1838.5682 EPtot = -2698.6606 BOND = 499.4998 ANGLE = 1202.4925 DIHED = 1337.8332 1-4 NB = 534.3267 1-4 EEL = 9555.2605 VDWAALS = -934.7053 EELEC = -12090.9806 EGB = -2859.5261 RESTRAINT = 0.0000 ESURF= 57.1388 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.282850 0.136507 -0.115962 NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 306.82 PRESS = 0.0 Etot = -816.3939 EKtot = 1862.0439 EPtot = -2678.4379 BOND = 479.0896 ANGLE = 1251.8224 DIHED = 1372.8328 1-4 NB = 522.2370 1-4 EEL = 9509.6821 VDWAALS = -947.5427 EELEC = -11883.7480 EGB = -3039.2308 RESTRAINT = 0.0000 ESURF= 56.4196 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 31.000 TEMP(K) = 307.23 PRESS = 0.0 Etot = -854.8300 EKtot = 1864.5576 EPtot = -2719.3876 BOND = 463.0840 ANGLE = 1216.6049 DIHED = 1365.8573 1-4 NB = 534.1280 1-4 EEL = 9503.9352 VDWAALS = -952.9083 EELEC = -12151.4214 EGB = -2755.6596 RESTRAINT = 0.0000 ESURF= 56.9923 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.319954 -0.465247 0.340933 NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 305.57 PRESS = 0.0 Etot = -869.1261 EKtot = 1854.4518 EPtot = -2723.5778 BOND = 455.0960 ANGLE = 1243.4009 DIHED = 1330.0188 1-4 NB = 527.4569 1-4 EEL = 9492.2567 VDWAALS = -941.2835 EELEC = -11816.1625 EGB = -3070.8517 RESTRAINT = 0.0000 ESURF= 56.4905 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 33.000 TEMP(K) = 307.83 PRESS = 0.0 Etot = -876.6459 EKtot = 1868.1810 EPtot = -2744.8269 BOND = 492.2559 ANGLE = 1199.9367 DIHED = 1342.1351 1-4 NB = 526.8794 1-4 EEL = 9497.8692 VDWAALS = -946.0643 EELEC = -11842.2208 EGB = -3072.5170 RESTRAINT = 0.0000 ESURF= 56.8991 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.702880 0.640776 -0.122415 NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -825.6896 EKtot = 1827.0294 EPtot = -2652.7190 BOND = 504.3202 ANGLE = 1251.6258 DIHED = 1330.1304 1-4 NB = 532.2891 1-4 EEL = 9547.1462 VDWAALS = -951.8085 EELEC = -11930.5161 EGB = -2992.0871 RESTRAINT = 0.0000 ESURF= 56.1809 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 35.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -887.8897 EKtot = 1831.4284 EPtot = -2719.3182 BOND = 468.9068 ANGLE = 1209.9407 DIHED = 1357.2711 1-4 NB = 538.7591 1-4 EEL = 9507.9010 VDWAALS = -943.2620 EELEC = -12150.2387 EGB = -2765.6257 RESTRAINT = 0.0000 ESURF= 57.0295 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.761853 -0.195510 0.166934 NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 309.11 PRESS = 0.0 Etot = -791.7372 EKtot = 1875.9691 EPtot = -2667.7062 BOND = 511.4794 ANGLE = 1232.2132 DIHED = 1338.0939 1-4 NB = 538.2620 1-4 EEL = 9464.3898 VDWAALS = -954.6887 EELEC = -11704.1068 EGB = -3149.4542 RESTRAINT = 0.0000 ESURF= 56.1051 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 37.000 TEMP(K) = 299.31 PRESS = 0.0 Etot = -859.8605 EKtot = 1816.5054 EPtot = -2676.3659 BOND = 491.9554 ANGLE = 1287.6853 DIHED = 1329.4232 1-4 NB = 532.2786 1-4 EEL = 9456.0859 VDWAALS = -937.8589 EELEC = -12274.6180 EGB = -2618.1772 RESTRAINT = 0.0000 ESURF= 56.8598 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.473874 -0.007142 -0.341489 NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 293.50 PRESS = 0.0 Etot = -899.9560 EKtot = 1781.1968 EPtot = -2681.1528 BOND = 491.6151 ANGLE = 1246.3697 DIHED = 1349.6923 1-4 NB = 524.7901 1-4 EEL = 9509.3985 VDWAALS = -950.6981 EELEC = -12122.4643 EGB = -2786.8559 RESTRAINT = 0.0000 ESURF= 56.9998 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 39.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -874.2507 EKtot = 1837.6980 EPtot = -2711.9487 BOND = 487.5789 ANGLE = 1220.2934 DIHED = 1331.8998 1-4 NB = 530.4313 1-4 EEL = 9511.0476 VDWAALS = -944.4144 EELEC = -12318.5638 EGB = -2586.2042 RESTRAINT = 0.0000 ESURF= 55.9827 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.229754 0.543540 0.026191 NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -912.7478 EKtot = 1841.6269 EPtot = -2754.3747 BOND = 496.3863 ANGLE = 1206.9764 DIHED = 1311.0298 1-4 NB = 534.0680 1-4 EEL = 9504.3060 VDWAALS = -946.3523 EELEC = -12021.1290 EGB = -2895.3354 RESTRAINT = 0.0461 ESURF= 55.6295 EAMBER (non-restraint) = -2754.4209 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.046 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 41.000 TEMP(K) = 293.14 PRESS = 0.0 Etot = -885.1065 EKtot = 1779.0414 EPtot = -2664.1479 BOND = 507.1030 ANGLE = 1208.7279 DIHED = 1369.4130 1-4 NB = 538.5847 1-4 EEL = 9558.4625 VDWAALS = -959.1115 EELEC = -11866.6362 EGB = -3075.5527 RESTRAINT = 0.0000 ESURF= 54.8613 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.364965 -0.426873 0.398416 NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 296.92 PRESS = 0.0 Etot = -895.5954 EKtot = 1801.9473 EPtot = -2697.5427 BOND = 484.9996 ANGLE = 1211.6639 DIHED = 1340.1797 1-4 NB = 555.0733 1-4 EEL = 9511.1656 VDWAALS = -948.8621 EELEC = -12198.0262 EGB = -2708.7398 RESTRAINT = 0.0000 ESURF= 55.0034 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 43.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -786.6309 EKtot = 1827.8787 EPtot = -2614.5096 BOND = 513.3373 ANGLE = 1260.2086 DIHED = 1354.1785 1-4 NB = 542.4334 1-4 EEL = 9550.1313 VDWAALS = -959.7995 EELEC = -12130.5873 EGB = -2799.5553 RESTRAINT = 0.0000 ESURF= 55.1433 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.456527 0.093838 0.036051 NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 297.50 PRESS = 0.0 Etot = -863.3056 EKtot = 1805.4733 EPtot = -2668.7789 BOND = 481.6046 ANGLE = 1270.0066 DIHED = 1323.5976 1-4 NB = 536.3012 1-4 EEL = 9523.8597 VDWAALS = -945.0057 EELEC = -11716.8967 EGB = -3198.4644 RESTRAINT = 0.0000 ESURF= 56.2182 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 45.000 TEMP(K) = 294.16 PRESS = 0.0 Etot = -937.2091 EKtot = 1785.1984 EPtot = -2722.4075 BOND = 494.9855 ANGLE = 1237.8035 DIHED = 1337.9402 1-4 NB = 526.9260 1-4 EEL = 9534.9784 VDWAALS = -1007.1485 EELEC = -11823.1194 EGB = -3078.7930 RESTRAINT = 0.0000 ESURF= 54.0199 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.071278 0.158577 -0.574707 NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -934.8128 EKtot = 1840.6610 EPtot = -2775.4737 BOND = 435.8391 ANGLE = 1239.4227 DIHED = 1351.8919 1-4 NB = 534.3267 1-4 EEL = 9524.9194 VDWAALS = -989.1919 EELEC = -12254.3115 EGB = -2673.6638 RESTRAINT = 0.0000 ESURF= 55.2936 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 47.000 TEMP(K) = 296.67 PRESS = 0.0 Etot = -971.3388 EKtot = 1800.4332 EPtot = -2771.7719 BOND = 490.9750 ANGLE = 1201.8583 DIHED = 1333.5025 1-4 NB = 529.0658 1-4 EEL = 9515.2527 VDWAALS = -977.2406 EELEC = -13009.1090 EGB = -1910.3783 RESTRAINT = 0.0000 ESURF= 54.3018 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.810637 0.402191 0.015282 NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 311.59 PRESS = 0.0 Etot = -867.0384 EKtot = 1891.0262 EPtot = -2758.0646 BOND = 498.2373 ANGLE = 1205.3799 DIHED = 1352.5094 1-4 NB = 525.5008 1-4 EEL = 9505.9645 VDWAALS = -991.2968 EELEC = -12037.2133 EGB = -2870.4657 RESTRAINT = 0.0000 ESURF= 53.3194 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 49.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -836.9108 EKtot = 1832.3797 EPtot = -2669.2905 BOND = 502.3044 ANGLE = 1231.5501 DIHED = 1349.5356 1-4 NB = 552.7352 1-4 EEL = 9570.2114 VDWAALS = -986.8476 EELEC = -12059.2256 EGB = -2884.1090 RESTRAINT = 0.0000 ESURF= 54.5551 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.174008 0.205559 0.617892 NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 290.48 PRESS = 0.0 Etot = -918.7770 EKtot = 1762.8918 EPtot = -2681.6687 BOND = 456.5530 ANGLE = 1248.8550 DIHED = 1384.7887 1-4 NB = 546.3401 1-4 EEL = 9499.9630 VDWAALS = -967.3148 EELEC = -12176.8487 EGB = -2727.1737 RESTRAINT = 0.0000 ESURF= 53.1687 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25500 TIME(PS) = 51.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -927.6051 EKtot = 1831.1625 EPtot = -2758.7676 BOND = 489.9649 ANGLE = 1216.9247 DIHED = 1355.3979 1-4 NB = 537.6589 1-4 EEL = 9506.5970 VDWAALS = -985.1924 EELEC = -12573.5187 EGB = -2360.0175 RESTRAINT = 0.0006 ESURF= 53.4167 EAMBER (non-restraint) = -2758.7682 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.001 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.677386 -0.006076 -0.090001 NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 296.64 PRESS = 0.0 Etot = -872.6066 EKtot = 1800.2798 EPtot = -2672.8864 BOND = 473.6990 ANGLE = 1262.3292 DIHED = 1386.9199 1-4 NB = 524.2435 1-4 EEL = 9506.4491 VDWAALS = -979.5011 EELEC = -12477.5284 EGB = -2423.5080 RESTRAINT = 0.0000 ESURF= 54.0103 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 26500 TIME(PS) = 53.000 TEMP(K) = 292.39 PRESS = 0.0 Etot = -968.6105 EKtot = 1774.4663 EPtot = -2743.0768 BOND = 471.5875 ANGLE = 1244.5748 DIHED = 1355.0662 1-4 NB = 525.1962 1-4 EEL = 9529.4928 VDWAALS = -996.4621 EELEC = -12502.7730 EGB = -2422.3691 RESTRAINT = 0.0000 ESURF= 52.6098 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.066491 -0.057572 0.412613 NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 309.15 PRESS = 0.0 Etot = -854.4946 EKtot = 1876.2053 EPtot = -2730.7000 BOND = 465.2928 ANGLE = 1231.8539 DIHED = 1366.6715 1-4 NB = 536.4747 1-4 EEL = 9525.1044 VDWAALS = -1014.0776 EELEC = -12665.1361 EGB = -2229.1435 RESTRAINT = 0.0000 ESURF= 52.2600 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 27500 TIME(PS) = 55.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -898.1519 EKtot = 1829.2895 EPtot = -2727.4414 BOND = 486.0601 ANGLE = 1234.6406 DIHED = 1346.0714 1-4 NB = 535.4379 1-4 EEL = 9515.2385 VDWAALS = -960.3119 EELEC = -12375.4966 EGB = -2561.6916 RESTRAINT = 0.0000 ESURF= 52.6103 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.142374 -0.697760 -0.092074 NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -888.4752 EKtot = 1817.5515 EPtot = -2706.0267 BOND = 493.1017 ANGLE = 1250.9371 DIHED = 1367.5178 1-4 NB = 541.8347 1-4 EEL = 9484.1636 VDWAALS = -972.4936 EELEC = -12503.2104 EGB = -2421.7984 RESTRAINT = 0.0000 ESURF= 53.9209 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 28500 TIME(PS) = 57.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -894.1821 EKtot = 1833.9884 EPtot = -2728.1705 BOND = 472.3322 ANGLE = 1209.8702 DIHED = 1376.7573 1-4 NB = 544.9401 1-4 EEL = 9553.3726 VDWAALS = -996.3005 EELEC = -12248.6675 EGB = -2692.8214 RESTRAINT = 0.0000 ESURF= 52.3465 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.133353 0.463038 -0.508967 NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 296.16 PRESS = 0.0 Etot = -874.6127 EKtot = 1797.3349 EPtot = -2671.9476 BOND = 501.6308 ANGLE = 1232.7219 DIHED = 1367.9098 1-4 NB = 538.2828 1-4 EEL = 9529.3833 VDWAALS = -983.6774 EELEC = -12178.3814 EGB = -2732.0585 RESTRAINT = 0.0000 ESURF= 52.2412 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 29500 TIME(PS) = 59.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -882.8599 EKtot = 1847.3114 EPtot = -2730.1713 BOND = 484.4188 ANGLE = 1240.6753 DIHED = 1373.0538 1-4 NB = 531.9911 1-4 EEL = 9555.7154 VDWAALS = -1016.3514 EELEC = -12614.3582 EGB = -2337.9182 RESTRAINT = 0.0000 ESURF= 52.6021 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.739583 -0.900643 0.520161 NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 295.86 PRESS = 0.0 Etot = -933.7141 EKtot = 1795.5617 EPtot = -2729.2758 BOND = 484.3221 ANGLE = 1225.2824 DIHED = 1376.2547 1-4 NB = 531.2986 1-4 EEL = 9461.1562 VDWAALS = -969.6785 EELEC = -12013.8476 EGB = -2877.6846 RESTRAINT = 0.0000 ESURF= 53.6209 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 30500 TIME(PS) = 61.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -870.9258 EKtot = 1840.8088 EPtot = -2711.7346 BOND = 497.5584 ANGLE = 1256.6495 DIHED = 1355.4223 1-4 NB = 521.6415 1-4 EEL = 9499.9231 VDWAALS = -997.3140 EELEC = -12603.5086 EGB = -2294.2098 RESTRAINT = 0.0000 ESURF= 52.1028 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.702202 1.058216 0.164887 NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 292.60 PRESS = 0.0 Etot = -915.9925 EKtot = 1775.7392 EPtot = -2691.7317 BOND = 512.0936 ANGLE = 1240.6867 DIHED = 1356.0280 1-4 NB = 538.1215 1-4 EEL = 9528.2543 VDWAALS = -1012.2079 EELEC = -12418.3293 EGB = -2488.6122 RESTRAINT = 0.0000 ESURF= 52.2336 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 31500 TIME(PS) = 63.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -960.1059 EKtot = 1818.6931 EPtot = -2778.7990 BOND = 480.6142 ANGLE = 1178.8699 DIHED = 1355.8919 1-4 NB = 545.6396 1-4 EEL = 9513.8110 VDWAALS = -1006.5777 EELEC = -12232.6757 EGB = -2665.4833 RESTRAINT = 0.0000 ESURF= 51.1109 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.088354 -0.658330 -0.436335 NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 297.66 PRESS = 0.0 Etot = -940.4198 EKtot = 1806.4786 EPtot = -2746.8985 BOND = 474.6532 ANGLE = 1244.1865 DIHED = 1369.7587 1-4 NB = 535.2088 1-4 EEL = 9512.4592 VDWAALS = -1001.1813 EELEC = -12290.8428 EGB = -2642.8083 RESTRAINT = 0.0000 ESURF= 51.6677 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 32500 TIME(PS) = 65.000 TEMP(K) = 287.63 PRESS = 0.0 Etot = -990.8216 EKtot = 1745.5859 EPtot = -2736.4075 BOND = 471.0715 ANGLE = 1262.5935 DIHED = 1340.5733 1-4 NB = 538.4960 1-4 EEL = 9545.1411 VDWAALS = -1001.9892 EELEC = -12225.5817 EGB = -2717.0519 RESTRAINT = 0.0070 ESURF= 50.3330 EAMBER (non-restraint) = -2736.4144 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.007 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.221448 -0.125990 0.624749 NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 298.01 PRESS = 0.0 Etot = -931.6542 EKtot = 1808.5954 EPtot = -2740.2496 BOND = 469.4648 ANGLE = 1246.8360 DIHED = 1349.3408 1-4 NB = 543.1380 1-4 EEL = 9532.0584 VDWAALS = -1011.1689 EELEC = -12606.2274 EGB = -2315.0090 RESTRAINT = 0.0000 ESURF= 51.3175 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 33500 TIME(PS) = 67.000 TEMP(K) = 304.68 PRESS = 0.0 Etot = -996.2772 EKtot = 1849.0461 EPtot = -2845.3234 BOND = 446.9064 ANGLE = 1223.9608 DIHED = 1332.4687 1-4 NB = 528.0139 1-4 EEL = 9516.3816 VDWAALS = -1032.5496 EELEC = -12459.3769 EGB = -2451.3523 RESTRAINT = 0.1267 ESURF= 50.0972 EAMBER (non-restraint) = -2845.4501 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.127 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.045782 -0.249072 0.064496 NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 293.26 PRESS = 0.0 Etot = -875.4372 EKtot = 1779.7382 EPtot = -2655.1754 BOND = 480.2408 ANGLE = 1310.3696 DIHED = 1371.1600 1-4 NB = 543.0933 1-4 EEL = 9519.0911 VDWAALS = -1029.1893 EELEC = -12241.9663 EGB = -2659.6504 RESTRAINT = 0.0000 ESURF= 51.6758 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 34500 TIME(PS) = 69.000 TEMP(K) = 293.73 PRESS = 0.0 Etot = -948.3926 EKtot = 1782.6251 EPtot = -2731.0177 BOND = 508.6239 ANGLE = 1231.1357 DIHED = 1367.4863 1-4 NB = 535.3132 1-4 EEL = 9496.7531 VDWAALS = -1005.2881 EELEC = -12247.6918 EGB = -2669.1827 RESTRAINT = 0.0000 ESURF= 51.8326 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.006694 0.540416 -0.119351 NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 293.93 PRESS = 0.0 Etot = -994.8810 EKtot = 1783.8369 EPtot = -2778.7179 BOND = 459.0257 ANGLE = 1235.9157 DIHED = 1357.3338 1-4 NB = 529.4564 1-4 EEL = 9526.6413 VDWAALS = -1000.1146 EELEC = -12506.5140 EGB = -2432.4329 RESTRAINT = 0.0000 ESURF= 51.9707 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 35500 TIME(PS) = 71.000 TEMP(K) = 305.53 PRESS = 0.0 Etot = -894.5615 EKtot = 1854.2388 EPtot = -2748.8003 BOND = 472.1410 ANGLE = 1209.4113 DIHED = 1346.6303 1-4 NB = 536.4526 1-4 EEL = 9556.6839 VDWAALS = -1014.9243 EELEC = -13062.2041 EGB = -1844.5346 RESTRAINT = 0.0000 ESURF= 51.5435 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.244414 0.081253 -0.544886 NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 282.61 PRESS = 0.0 Etot = -1079.7918 EKtot = 1715.1047 EPtot = -2794.8965 BOND = 488.3396 ANGLE = 1169.9135 DIHED = 1347.2409 1-4 NB = 535.2904 1-4 EEL = 9545.5433 VDWAALS = -1000.1466 EELEC = -12516.8781 EGB = -2416.2456 RESTRAINT = 0.0000 ESURF= 52.0461 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 36500 TIME(PS) = 73.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -849.6543 EKtot = 1820.3644 EPtot = -2670.0187 BOND = 496.4993 ANGLE = 1261.7902 DIHED = 1368.7695 1-4 NB = 545.4150 1-4 EEL = 9538.4553 VDWAALS = -1022.7778 EELEC = -12409.9349 EGB = -2500.2622 RESTRAINT = 0.0000 ESURF= 52.0268 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.429739 -0.039703 0.341780 NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -927.7143 EKtot = 1830.0004 EPtot = -2757.7147 BOND = 459.4979 ANGLE = 1213.3083 DIHED = 1352.9911 1-4 NB = 551.4284 1-4 EEL = 9522.4041 VDWAALS = -1019.4132 EELEC = -12080.8225 EGB = -2809.4475 RESTRAINT = 0.0000 ESURF= 52.3387 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 37500 TIME(PS) = 75.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -897.4108 EKtot = 1824.1149 EPtot = -2721.5257 BOND = 463.1547 ANGLE = 1279.5728 DIHED = 1347.0854 1-4 NB = 533.6186 1-4 EEL = 9499.8452 VDWAALS = -992.7663 EELEC = -12536.9031 EGB = -2366.7659 RESTRAINT = 0.0000 ESURF= 51.6328 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.178571 -0.013346 -0.308073 NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 307.01 PRESS = 0.0 Etot = -870.8080 EKtot = 1863.2377 EPtot = -2734.0457 BOND = 512.0217 ANGLE = 1260.2896 DIHED = 1317.7656 1-4 NB = 523.2733 1-4 EEL = 9500.3178 VDWAALS = -1004.1909 EELEC = -12442.4173 EGB = -2453.1766 RESTRAINT = 0.0000 ESURF= 52.0711 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 38500 TIME(PS) = 77.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -920.6881 EKtot = 1828.0134 EPtot = -2748.7015 BOND = 482.0410 ANGLE = 1245.5109 DIHED = 1352.3118 1-4 NB = 531.3020 1-4 EEL = 9502.5800 VDWAALS = -981.6766 EELEC = -12123.4486 EGB = -2809.4474 RESTRAINT = 0.0000 ESURF= 52.1253 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.027685 -0.149096 0.277709 NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -966.3516 EKtot = 1818.4956 EPtot = -2784.8472 BOND = 472.0119 ANGLE = 1214.9267 DIHED = 1360.7993 1-4 NB = 534.9555 1-4 EEL = 9507.7457 VDWAALS = -1010.2110 EELEC = -12657.6403 EGB = -2258.4053 RESTRAINT = 0.0000 ESURF= 50.9705 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 39500 TIME(PS) = 79.000 TEMP(K) = 307.32 PRESS = 0.0 Etot = -906.2830 EKtot = 1865.0677 EPtot = -2771.3507 BOND = 468.5161 ANGLE = 1222.5693 DIHED = 1372.6587 1-4 NB = 534.0994 1-4 EEL = 9507.9860 VDWAALS = -996.1046 EELEC = -12457.2596 EGB = -2476.1142 RESTRAINT = 0.0000 ESURF= 52.2984 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.324114 0.048823 -0.133594 NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -806.8988 EKtot = 1834.9145 EPtot = -2641.8133 BOND = 501.9998 ANGLE = 1313.2341 DIHED = 1351.1999 1-4 NB = 559.2359 1-4 EEL = 9494.8172 VDWAALS = -1011.5525 EELEC = -12214.6196 EGB = -2687.3436 RESTRAINT = 0.0000 ESURF= 51.2156 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 40500 TIME(PS) = 81.000 TEMP(K) = 305.52 PRESS = 0.0 Etot = -825.2524 EKtot = 1854.1844 EPtot = -2679.4367 BOND = 482.8754 ANGLE = 1257.9457 DIHED = 1342.4295 1-4 NB = 549.6519 1-4 EEL = 9550.1840 VDWAALS = -985.9540 EELEC = -12573.7757 EGB = -2355.5178 RESTRAINT = 0.0000 ESURF= 52.7242 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.392429 -0.512743 0.631780 NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -823.3611 EKtot = 1821.6358 EPtot = -2644.9969 BOND = 501.7235 ANGLE = 1286.2119 DIHED = 1376.8927 1-4 NB = 542.2877 1-4 EEL = 9535.7752 VDWAALS = -1002.7913 EELEC = -12468.9658 EGB = -2468.8663 RESTRAINT = 0.0000 ESURF= 52.7355 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 41500 TIME(PS) = 83.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -920.7868 EKtot = 1833.2727 EPtot = -2754.0595 BOND = 477.1710 ANGLE = 1226.3019 DIHED = 1366.7906 1-4 NB = 537.0120 1-4 EEL = 9512.4956 VDWAALS = -1013.2882 EELEC = -12500.0975 EGB = -2412.4533 RESTRAINT = 0.0000 ESURF= 52.0083 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.376160 0.785829 -0.715980 NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -845.6897 EKtot = 1837.7867 EPtot = -2683.4764 BOND = 493.3478 ANGLE = 1278.1231 DIHED = 1374.3011 1-4 NB = 528.3917 1-4 EEL = 9557.3831 VDWAALS = -1009.9020 EELEC = -12205.6226 EGB = -2751.3112 RESTRAINT = 0.0000 ESURF= 51.8125 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 42500 TIME(PS) = 85.000 TEMP(K) = 294.64 PRESS = 0.0 Etot = -948.2276 EKtot = 1788.1142 EPtot = -2736.3419 BOND = 478.3322 ANGLE = 1260.9716 DIHED = 1324.0872 1-4 NB = 534.7168 1-4 EEL = 9521.8696 VDWAALS = -1008.2123 EELEC = -12523.1746 EGB = -2377.8309 RESTRAINT = 0.0000 ESURF= 52.8985 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.204486 -0.276254 0.326798 NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 307.85 PRESS = 0.0 Etot = -894.7096 EKtot = 1868.3012 EPtot = -2763.0108 BOND = 480.0297 ANGLE = 1220.6654 DIHED = 1344.2886 1-4 NB = 535.3425 1-4 EEL = 9529.8679 VDWAALS = -1019.7187 EELEC = -12260.4090 EGB = -2644.5445 RESTRAINT = 0.0000 ESURF= 51.4672 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 43500 TIME(PS) = 87.000 TEMP(K) = 294.79 PRESS = 0.0 Etot = -936.3508 EKtot = 1789.0231 EPtot = -2725.3739 BOND = 473.8045 ANGLE = 1248.0746 DIHED = 1381.5587 1-4 NB = 528.6983 1-4 EEL = 9520.4320 VDWAALS = -998.6752 EELEC = -12016.9171 EGB = -2914.4497 RESTRAINT = 0.0000 ESURF= 52.0999 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.447765 0.176800 0.244108 NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -829.1391 EKtot = 1847.2458 EPtot = -2676.3849 BOND = 510.0309 ANGLE = 1219.0827 DIHED = 1397.0157 1-4 NB = 544.9361 1-4 EEL = 9527.4279 VDWAALS = -1010.2592 EELEC = -12215.3340 EGB = -2701.9291 RESTRAINT = 0.0000 ESURF= 52.6440 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 44500 TIME(PS) = 89.000 TEMP(K) = 291.54 PRESS = 0.0 Etot = -954.0087 EKtot = 1769.3176 EPtot = -2723.3263 BOND = 484.5160 ANGLE = 1230.2220 DIHED = 1374.7435 1-4 NB = 554.0025 1-4 EEL = 9528.5091 VDWAALS = -1000.6093 EELEC = -12221.3751 EGB = -2724.5748 RESTRAINT = 0.0000 ESURF= 51.2399 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.473060 -0.154670 0.050049 NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 299.63 PRESS = 0.0 Etot = -944.8691 EKtot = 1818.4244 EPtot = -2763.2935 BOND = 449.3944 ANGLE = 1246.3711 DIHED = 1336.3864 1-4 NB = 542.2286 1-4 EEL = 9549.1995 VDWAALS = -1008.3672 EELEC = -12381.5954 EGB = -2549.1582 RESTRAINT = 0.0000 ESURF= 52.2472 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 45500 TIME(PS) = 91.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -932.4289 EKtot = 1838.1501 EPtot = -2770.5790 BOND = 520.5660 ANGLE = 1197.3375 DIHED = 1371.9175 1-4 NB = 528.2677 1-4 EEL = 9497.6724 VDWAALS = -1034.4092 EELEC = -12404.6426 EGB = -2498.8119 RESTRAINT = 0.0000 ESURF= 51.5236 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.046337 -0.383872 0.120602 NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 313.27 PRESS = 0.0 Etot = -841.9420 EKtot = 1901.2249 EPtot = -2743.1669 BOND = 483.3489 ANGLE = 1233.2386 DIHED = 1357.5491 1-4 NB = 530.4600 1-4 EEL = 9549.0061 VDWAALS = -1014.5530 EELEC = -12395.8936 EGB = -2538.0862 RESTRAINT = 0.0000 ESURF= 51.7631 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 46500 TIME(PS) = 93.000 TEMP(K) = 307.03 PRESS = 0.0 Etot = -898.7716 EKtot = 1863.3100 EPtot = -2762.0816 BOND = 480.8660 ANGLE = 1193.8359 DIHED = 1347.5060 1-4 NB = 543.8689 1-4 EEL = 9525.8884 VDWAALS = -987.6347 EELEC = -12340.6913 EGB = -2576.6202 RESTRAINT = 0.0000 ESURF= 50.8995 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.458516 0.509625 0.067409 NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 297.51 PRESS = 0.0 Etot = -987.9831 EKtot = 1805.5317 EPtot = -2793.5148 BOND = 441.6270 ANGLE = 1222.8643 DIHED = 1368.4536 1-4 NB = 541.2526 1-4 EEL = 9534.6861 VDWAALS = -1033.7702 EELEC = -12222.8084 EGB = -2695.7682 RESTRAINT = 0.0000 ESURF= 49.9483 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 47500 TIME(PS) = 95.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -897.7642 EKtot = 1845.0074 EPtot = -2742.7716 BOND = 542.0540 ANGLE = 1204.1154 DIHED = 1352.7202 1-4 NB = 530.8682 1-4 EEL = 9491.5265 VDWAALS = -1024.0663 EELEC = -12478.0397 EGB = -2412.6832 RESTRAINT = 0.0000 ESURF= 50.7334 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.736638 -0.376338 -0.100317 NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 311.18 PRESS = 0.0 Etot = -809.2279 EKtot = 1888.5097 EPtot = -2697.7376 BOND = 497.8178 ANGLE = 1261.7619 DIHED = 1342.6997 1-4 NB = 542.4286 1-4 EEL = 9514.6891 VDWAALS = -994.3088 EELEC = -12730.7073 EGB = -2184.6660 RESTRAINT = 0.0000 ESURF= 52.5473 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 48500 TIME(PS) = 97.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -862.0285 EKtot = 1821.5143 EPtot = -2683.5428 BOND = 479.4902 ANGLE = 1281.9661 DIHED = 1377.6663 1-4 NB = 538.6403 1-4 EEL = 9480.1506 VDWAALS = -998.5605 EELEC = -12288.1512 EGB = -2607.0941 RESTRAINT = 0.0000 ESURF= 52.3494 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.228125 0.274729 -0.368652 NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -989.3456 EKtot = 1799.0664 EPtot = -2788.4120 BOND = 476.9606 ANGLE = 1192.1910 DIHED = 1346.0498 1-4 NB = 536.7794 1-4 EEL = 9543.1344 VDWAALS = -1008.2114 EELEC = -12036.3896 EGB = -2890.4818 RESTRAINT = 0.1726 ESURF= 51.3830 EAMBER (non-restraint) = -2788.5846 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.173 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 49500 TIME(PS) = 99.000 TEMP(K) = 298.17 PRESS = 0.0 Etot = -964.1843 EKtot = 1809.5318 EPtot = -2773.7161 BOND = 481.8198 ANGLE = 1247.1232 DIHED = 1340.4338 1-4 NB = 538.3577 1-4 EEL = 9522.6399 VDWAALS = -1017.5776 EELEC = -12412.0617 EGB = -2525.2306 RESTRAINT = 0.0000 ESURF= 50.7794 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.186608 -0.209800 0.796141 NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -931.0302 EKtot = 1828.3866 EPtot = -2759.4168 BOND = 495.9653 ANGLE = 1246.0703 DIHED = 1327.5295 1-4 NB = 552.8875 1-4 EEL = 9574.1823 VDWAALS = -1044.0528 EELEC = -12446.1542 EGB = -2515.6610 RESTRAINT = 0.0000 ESURF= 49.8163 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 50500 TIME(PS) = 101.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -953.3288 EKtot = 1830.9731 EPtot = -2784.3019 BOND = 498.7878 ANGLE = 1215.7126 DIHED = 1360.4812 1-4 NB = 528.8529 1-4 EEL = 9495.3811 VDWAALS = -1008.6955 EELEC = -12324.7470 EGB = -2600.7395 RESTRAINT = 0.0000 ESURF= 50.6645 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.190245 0.056160 -0.614691 NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 306.11 PRESS = 0.0 Etot = -867.1487 EKtot = 1857.7752 EPtot = -2724.9239 BOND = 473.7629 ANGLE = 1264.9913 DIHED = 1381.2033 1-4 NB = 533.0521 1-4 EEL = 9519.0028 VDWAALS = -998.7874 EELEC = -12252.4006 EGB = -2697.2895 RESTRAINT = 0.0000 ESURF= 51.5412 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 51500 TIME(PS) = 103.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -979.1885 EKtot = 1821.7530 EPtot = -2800.9415 BOND = 432.1769 ANGLE = 1217.6182 DIHED = 1342.1469 1-4 NB = 554.4990 1-4 EEL = 9551.2205 VDWAALS = -994.1548 EELEC = -12143.5239 EGB = -2812.9015 RESTRAINT = 0.0000 ESURF= 51.9771 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.499210 0.259138 -0.070574 NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 295.37 PRESS = 0.0 Etot = -911.1330 EKtot = 1792.5603 EPtot = -2703.6934 BOND = 480.2631 ANGLE = 1265.8932 DIHED = 1344.6030 1-4 NB = 544.2846 1-4 EEL = 9550.0190 VDWAALS = -996.3012 EELEC = -12206.7024 EGB = -2737.4690 RESTRAINT = 0.0000 ESURF= 51.7165 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 52500 TIME(PS) = 105.000 TEMP(K) = 298.88 PRESS = 0.0 Etot = -962.5514 EKtot = 1813.8731 EPtot = -2776.4244 BOND = 435.1039 ANGLE = 1242.8436 DIHED = 1363.4152 1-4 NB = 548.1374 1-4 EEL = 9579.8739 VDWAALS = -1024.6228 EELEC = -12202.3828 EGB = -2769.0249 RESTRAINT = 0.0000 ESURF= 50.2321 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.100301 0.091255 0.354034 NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -897.4364 EKtot = 1827.7819 EPtot = -2725.2183 BOND = 460.2785 ANGLE = 1257.3352 DIHED = 1354.6469 1-4 NB = 550.9484 1-4 EEL = 9549.3091 VDWAALS = -1007.9775 EELEC = -12388.3501 EGB = -2551.4644 RESTRAINT = 0.1241 ESURF= 49.9315 EAMBER (non-restraint) = -2725.3424 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.124 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 53500 TIME(PS) = 107.000 TEMP(K) = 297.17 PRESS = 0.0 Etot = -963.2529 EKtot = 1803.4928 EPtot = -2766.7457 BOND = 466.7870 ANGLE = 1226.1749 DIHED = 1354.7867 1-4 NB = 532.6778 1-4 EEL = 9559.5649 VDWAALS = -1024.2808 EELEC = -12452.0059 EGB = -2481.3055 RESTRAINT = 0.0000 ESURF= 50.8552 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.324151 -0.210183 -0.079133 NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 293.27 PRESS = 0.0 Etot = -969.9853 EKtot = 1779.7914 EPtot = -2749.7768 BOND = 460.0891 ANGLE = 1204.0932 DIHED = 1382.6887 1-4 NB = 551.8260 1-4 EEL = 9537.5798 VDWAALS = -1003.8360 EELEC = -12465.6969 EGB = -2468.3004 RESTRAINT = 0.0000 ESURF= 51.7798 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 54500 TIME(PS) = 109.000 TEMP(K) = 298.76 PRESS = 0.0 Etot = -918.0165 EKtot = 1813.1251 EPtot = -2731.1415 BOND = 497.5302 ANGLE = 1210.9877 DIHED = 1376.4541 1-4 NB = 542.5646 1-4 EEL = 9538.6731 VDWAALS = -1020.4370 EELEC = -12514.3999 EGB = -2413.2593 RESTRAINT = 0.0011 ESURF= 50.7438 EAMBER (non-restraint) = -2731.1427 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.001 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.818219 -0.310183 -0.108105 NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 299.40 PRESS = 0.0 Etot = -920.0404 EKtot = 1817.0113 EPtot = -2737.0517 BOND = 463.9326 ANGLE = 1267.6213 DIHED = 1347.7059 1-4 NB = 545.3482 1-4 EEL = 9535.5160 VDWAALS = -1018.0869 EELEC = -12068.6874 EGB = -2861.1333 RESTRAINT = 0.0000 ESURF= 50.7318 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 55500 TIME(PS) = 111.000 TEMP(K) = 299.11 PRESS = 0.0 Etot = -911.3000 EKtot = 1815.2425 EPtot = -2726.5426 BOND = 466.5924 ANGLE = 1267.9435 DIHED = 1365.3090 1-4 NB = 537.4454 1-4 EEL = 9545.7078 VDWAALS = -1011.1842 EELEC = -12396.6062 EGB = -2553.1213 RESTRAINT = 0.0000 ESURF= 51.3711 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.420489 -0.299679 0.327906 NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -915.5743 EKtot = 1821.4154 EPtot = -2736.9897 BOND = 466.4809 ANGLE = 1254.3043 DIHED = 1364.6338 1-4 NB = 542.1115 1-4 EEL = 9553.1016 VDWAALS = -1008.7674 EELEC = -12732.7176 EGB = -2226.6553 RESTRAINT = 0.0000 ESURF= 50.5184 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 56500 TIME(PS) = 113.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -961.5433 EKtot = 1835.3076 EPtot = -2796.8509 BOND = 466.5564 ANGLE = 1217.8234 DIHED = 1323.2999 1-4 NB = 552.6753 1-4 EEL = 9539.9248 VDWAALS = -1012.4140 EELEC = -12269.1657 EGB = -2666.4264 RESTRAINT = 0.0000 ESURF= 50.8755 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.372447 0.310651 -0.316097 NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 295.72 PRESS = 0.0 Etot = -965.5042 EKtot = 1794.7193 EPtot = -2760.2236 BOND = 458.1616 ANGLE = 1217.6709 DIHED = 1357.7484 1-4 NB = 546.3755 1-4 EEL = 9585.5021 VDWAALS = -1009.0664 EELEC = -11916.9917 EGB = -3050.7064 RESTRAINT = 0.0000 ESURF= 51.0824 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 57500 TIME(PS) = 115.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -956.2554 EKtot = 1827.8620 EPtot = -2784.1174 BOND = 477.9927 ANGLE = 1250.9086 DIHED = 1352.3439 1-4 NB = 525.2909 1-4 EEL = 9531.9572 VDWAALS = -1034.9088 EELEC = -12676.3029 EGB = -2260.7055 RESTRAINT = 0.0377 ESURF= 49.2688 EAMBER (non-restraint) = -2784.1551 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.038 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.359791 0.104435 0.727796 NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -931.2438 EKtot = 1839.6920 EPtot = -2770.9358 BOND = 494.7345 ANGLE = 1211.1443 DIHED = 1358.2138 1-4 NB = 535.2453 1-4 EEL = 9557.7908 VDWAALS = -1029.4533 EELEC = -12428.6043 EGB = -2519.3600 RESTRAINT = 0.1321 ESURF= 49.2210 EAMBER (non-restraint) = -2771.0679 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.132 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 58500 TIME(PS) = 117.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -925.2391 EKtot = 1831.8708 EPtot = -2757.1099 BOND = 481.2224 ANGLE = 1252.8581 DIHED = 1353.4343 1-4 NB = 543.4410 1-4 EEL = 9551.1155 VDWAALS = -1048.8829 EELEC = -12163.9609 EGB = -2776.1299 RESTRAINT = 0.5135 ESURF= 49.2790 EAMBER (non-restraint) = -2757.6234 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.514 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.098519 -0.232005 0.612419 NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 296.68 PRESS = 0.0 Etot = -932.6636 EKtot = 1800.4959 EPtot = -2733.1595 BOND = 470.5738 ANGLE = 1226.5994 DIHED = 1378.0224 1-4 NB = 543.6869 1-4 EEL = 9561.0378 VDWAALS = -1028.5842 EELEC = -12284.1126 EGB = -2650.8769 RESTRAINT = 0.0000 ESURF= 50.4940 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 59500 TIME(PS) = 119.000 TEMP(K) = 295.34 PRESS = 0.0 Etot = -951.1145 EKtot = 1792.3762 EPtot = -2743.4908 BOND = 497.3972 ANGLE = 1228.7927 DIHED = 1369.5969 1-4 NB = 537.9671 1-4 EEL = 9529.2905 VDWAALS = -1030.7680 EELEC = -12475.2743 EGB = -2450.9886 RESTRAINT = 0.0000 ESURF= 50.4957 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.275751 0.200436 -0.710994 NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 313.18 PRESS = 0.0 Etot = -867.2592 EKtot = 1900.6579 EPtot = -2767.9171 BOND = 460.4839 ANGLE = 1214.9235 DIHED = 1356.4155 1-4 NB = 538.1357 1-4 EEL = 9529.5312 VDWAALS = -1016.8879 EELEC = -11977.8725 EGB = -2922.6414 RESTRAINT = 0.2527 ESURF= 49.7421 EAMBER (non-restraint) = -2768.1698 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.253 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 60500 TIME(PS) = 121.000 TEMP(K) = 290.63 PRESS = 0.0 Etot = -994.9040 EKtot = 1763.7786 EPtot = -2758.6826 BOND = 478.7693 ANGLE = 1200.4539 DIHED = 1371.5661 1-4 NB = 552.8433 1-4 EEL = 9569.0341 VDWAALS = -1036.5922 EELEC = -12290.4402 EGB = -2654.8251 RESTRAINT = 0.0131 ESURF= 50.4950 EAMBER (non-restraint) = -2758.6957 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.013 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 1.120522 0.137772 -0.220596 NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 292.92 PRESS = 0.0 Etot = -1020.9756 EKtot = 1777.6974 EPtot = -2798.6730 BOND = 473.5962 ANGLE = 1189.7425 DIHED = 1359.0065 1-4 NB = 541.1361 1-4 EEL = 9474.6725 VDWAALS = -993.7919 EELEC = -12434.2703 EGB = -2460.2244 RESTRAINT = 0.0059 ESURF= 51.4539 EAMBER (non-restraint) = -2798.6789 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.006 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 61500 TIME(PS) = 123.000 TEMP(K) = 299.69 PRESS = 0.0 Etot = -981.5648 EKtot = 1818.7868 EPtot = -2800.3515 BOND = 469.7298 ANGLE = 1169.8998 DIHED = 1360.8159 1-4 NB = 558.4087 1-4 EEL = 9551.1383 VDWAALS = -1010.9259 EELEC = -12528.8848 EGB = -2421.0148 RESTRAINT = 0.0000 ESURF= 50.4815 EAMBER (non-restraint) = -2800.3515 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.002314 -0.206790 0.380294 NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 295.23 PRESS = 0.0 Etot = -920.0100 EKtot = 1791.7063 EPtot = -2711.7164 BOND = 446.4328 ANGLE = 1259.5754 DIHED = 1382.6024 1-4 NB = 536.8997 1-4 EEL = 9581.8168 VDWAALS = -996.6941 EELEC = -12770.0474 EGB = -2203.4305 RESTRAINT = 0.0000 ESURF= 51.1284 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 62500 TIME(PS) = 125.000 TEMP(K) = 299.53 PRESS = 0.0 Etot = -887.3701 EKtot = 1817.8294 EPtot = -2705.1995 BOND = 472.7066 ANGLE = 1231.4542 DIHED = 1374.5175 1-4 NB = 546.6947 1-4 EEL = 9594.8363 VDWAALS = -996.2345 EELEC = -12470.9508 EGB = -2509.3852 RESTRAINT = 0.0000 ESURF= 51.1618 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.962874 0.390631 -0.310846 NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 294.06 PRESS = 0.0 Etot = -977.4725 EKtot = 1784.6332 EPtot = -2762.1057 BOND = 435.1260 ANGLE = 1253.8974 DIHED = 1352.4914 1-4 NB = 552.5294 1-4 EEL = 9558.5306 VDWAALS = -1016.2144 EELEC = -12613.3043 EGB = -2335.5911 RESTRAINT = 0.0000 ESURF= 50.4293 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 63500 TIME(PS) = 127.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -878.9396 EKtot = 1836.2382 EPtot = -2715.1778 BOND = 466.7086 ANGLE = 1240.3989 DIHED = 1407.2182 1-4 NB = 546.1927 1-4 EEL = 9543.1596 VDWAALS = -1020.3897 EELEC = -12238.9467 EGB = -2709.0381 RESTRAINT = 0.0001 ESURF= 49.5187 EAMBER (non-restraint) = -2715.1778 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.187968 -0.061793 -0.395015 NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -961.4641 EKtot = 1824.4393 EPtot = -2785.9034 BOND = 470.2208 ANGLE = 1224.8527 DIHED = 1356.3526 1-4 NB = 542.7490 1-4 EEL = 9590.8746 VDWAALS = -1035.5789 EELEC = -12297.2357 EGB = -2688.0923 RESTRAINT = 0.0020 ESURF= 49.9518 EAMBER (non-restraint) = -2785.9054 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.002 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 64500 TIME(PS) = 129.000 TEMP(K) = 297.77 PRESS = 0.0 Etot = -944.7590 EKtot = 1807.1549 EPtot = -2751.9139 BOND = 463.2208 ANGLE = 1266.8839 DIHED = 1392.6670 1-4 NB = 525.9217 1-4 EEL = 9536.1340 VDWAALS = -1029.7645 EELEC = -12969.6347 EGB = -1987.0972 RESTRAINT = 0.0000 ESURF= 49.7551 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.020027 -0.066707 1.504883 NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 307.71 PRESS = 0.0 Etot = -911.0884 EKtot = 1867.4764 EPtot = -2778.5648 BOND = 493.3104 ANGLE = 1234.0043 DIHED = 1361.3258 1-4 NB = 522.4608 1-4 EEL = 9523.5746 VDWAALS = -1038.7975 EELEC = -12394.9742 EGB = -2529.9708 RESTRAINT = 0.0000 ESURF= 50.5017 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 65500 TIME(PS) = 131.000 TEMP(K) = 316.27 PRESS = 0.0 Etot = -830.7246 EKtot = 1919.4333 EPtot = -2750.1579 BOND = 440.6081 ANGLE = 1224.7882 DIHED = 1383.0918 1-4 NB = 546.1059 1-4 EEL = 9562.8330 VDWAALS = -1021.4301 EELEC = -12393.4055 EGB = -2544.0143 RESTRAINT = 0.0028 ESURF= 51.2623 EAMBER (non-restraint) = -2750.1607 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.003 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.138406 -0.140112 -0.530383 NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -940.8977 EKtot = 1827.9938 EPtot = -2768.8915 BOND = 475.8379 ANGLE = 1195.8131 DIHED = 1372.8886 1-4 NB = 539.5194 1-4 EEL = 9577.4692 VDWAALS = -1001.1212 EELEC = -12991.8099 EGB = -1989.6394 RESTRAINT = 0.0000 ESURF= 52.1508 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 66500 TIME(PS) = 133.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -866.5400 EKtot = 1845.2796 EPtot = -2711.8196 BOND = 463.5228 ANGLE = 1285.7248 DIHED = 1368.4048 1-4 NB = 537.2289 1-4 EEL = 9556.3685 VDWAALS = -1018.3566 EELEC = -12604.6727 EGB = -2351.2375 RESTRAINT = 0.0055 ESURF= 51.1918 EAMBER (non-restraint) = -2711.8251 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.005 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.260413 -0.498112 -0.252591 NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -956.5177 EKtot = 1835.1065 EPtot = -2791.6241 BOND = 502.7612 ANGLE = 1203.8678 DIHED = 1352.1650 1-4 NB = 521.9762 1-4 EEL = 9550.3880 VDWAALS = -1038.9232 EELEC = -12407.1555 EGB = -2528.3647 RESTRAINT = 0.0467 ESURF= 51.6143 EAMBER (non-restraint) = -2791.6709 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.047 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 67500 TIME(PS) = 135.000 TEMP(K) = 299.15 PRESS = 0.0 Etot = -964.5012 EKtot = 1815.5356 EPtot = -2780.0368 BOND = 487.8063 ANGLE = 1235.4470 DIHED = 1348.7507 1-4 NB = 528.7957 1-4 EEL = 9515.4571 VDWAALS = -1037.8352 EELEC = -12267.6109 EGB = -2640.6504 RESTRAINT = 0.0374 ESURF= 49.7656 EAMBER (non-restraint) = -2780.0742 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.037 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.208854 0.211204 0.131177 NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -839.6368 EKtot = 1837.0445 EPtot = -2676.6813 BOND = 486.8173 ANGLE = 1279.1281 DIHED = 1391.5374 1-4 NB = 541.6501 1-4 EEL = 9575.7954 VDWAALS = -1024.7153 EELEC = -11872.8166 EGB = -3104.5200 RESTRAINT = 0.0711 ESURF= 50.3712 EAMBER (non-restraint) = -2676.7524 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.071 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 68500 TIME(PS) = 137.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -1022.3742 EKtot = 1819.3109 EPtot = -2841.6851 BOND = 436.6981 ANGLE = 1171.3302 DIHED = 1381.1354 1-4 NB = 543.8199 1-4 EEL = 9601.2042 VDWAALS = -1018.2295 EELEC = -12758.2245 EGB = -2250.2857 RESTRAINT = 0.0000 ESURF= 50.8669 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.427679 0.196902 0.358400 NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -942.9229 EKtot = 1820.5445 EPtot = -2763.4674 BOND = 484.9116 ANGLE = 1225.8270 DIHED = 1355.2953 1-4 NB = 544.1925 1-4 EEL = 9560.6541 VDWAALS = -1017.5272 EELEC = -12498.6155 EGB = -2470.1979 RESTRAINT = 1.3264 ESURF= 50.6663 EAMBER (non-restraint) = -2764.7938 ------------------------------------------------------------------------------ NMR restraints: Bond = 1.326 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 69500 TIME(PS) = 139.000 TEMP(K) = 294.33 PRESS = 0.0 Etot = -933.9680 EKtot = 1786.2609 EPtot = -2720.2288 BOND = 497.0164 ANGLE = 1235.2388 DIHED = 1369.5294 1-4 NB = 540.3822 1-4 EEL = 9554.0255 VDWAALS = -1021.8198 EELEC = -12563.7485 EGB = -2381.1666 RESTRAINT = 0.0000 ESURF= 50.3137 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.315888 -0.568335 0.348474 NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 299.23 PRESS = 0.0 Etot = -957.9496 EKtot = 1815.9923 EPtot = -2773.9419 BOND = 501.2251 ANGLE = 1198.7341 DIHED = 1357.4167 1-4 NB = 545.4249 1-4 EEL = 9551.6603 VDWAALS = -1046.6477 EELEC = -13021.1034 EGB = -1911.2376 RESTRAINT = 0.0000 ESURF= 50.5856 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 70500 TIME(PS) = 141.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -954.7172 EKtot = 1834.2177 EPtot = -2788.9348 BOND = 485.8318 ANGLE = 1209.7812 DIHED = 1338.9474 1-4 NB = 540.7713 1-4 EEL = 9578.0637 VDWAALS = -1033.0335 EELEC = -12063.5765 EGB = -2895.0483 RESTRAINT = 0.0000 ESURF= 49.3281 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.699764 0.180961 -0.409162 NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 292.25 PRESS = 0.0 Etot = -963.1407 EKtot = 1773.6434 EPtot = -2736.7841 BOND = 499.2450 ANGLE = 1223.8133 DIHED = 1347.5033 1-4 NB = 553.7137 1-4 EEL = 9582.0756 VDWAALS = -1036.1499 EELEC = -12624.2812 EGB = -2333.0475 RESTRAINT = 0.4353 ESURF= 49.9083 EAMBER (non-restraint) = -2737.2195 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.435 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 71500 TIME(PS) = 143.000 TEMP(K) = 307.26 PRESS = 0.0 Etot = -910.4811 EKtot = 1864.6969 EPtot = -2775.1780 BOND = 492.4469 ANGLE = 1201.2187 DIHED = 1353.8758 1-4 NB = 530.8045 1-4 EEL = 9557.7122 VDWAALS = -1022.8907 EELEC = -12450.9520 EGB = -2488.3157 RESTRAINT = 0.0542 ESURF= 50.8680 EAMBER (non-restraint) = -2775.2322 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.054 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.112056 0.123599 0.451701 NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -887.5224 EKtot = 1820.2609 EPtot = -2707.7833 BOND = 486.9279 ANGLE = 1258.4903 DIHED = 1362.8736 1-4 NB = 548.1708 1-4 EEL = 9526.4376 VDWAALS = -1020.4755 EELEC = -12470.4950 EGB = -2450.3387 RESTRAINT = 0.0000 ESURF= 50.6256 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 72500 TIME(PS) = 145.000 TEMP(K) = 290.59 PRESS = 0.0 Etot = -1011.3454 EKtot = 1763.5388 EPtot = -2774.8842 BOND = 496.4673 ANGLE = 1191.4874 DIHED = 1359.2381 1-4 NB = 533.8906 1-4 EEL = 9596.8480 VDWAALS = -1031.3756 EELEC = -12154.6115 EGB = -2817.4600 RESTRAINT = 0.0240 ESURF= 50.6074 EAMBER (non-restraint) = -2774.9082 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.024 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.067219 -0.029055 -0.235732 NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 294.38 PRESS = 0.0 Etot = -971.1633 EKtot = 1786.5558 EPtot = -2757.7192 BOND = 467.7172 ANGLE = 1229.6561 DIHED = 1345.1340 1-4 NB = 542.2215 1-4 EEL = 9568.8403 VDWAALS = -1022.3207 EELEC = -11904.3082 EGB = -3036.7155 RESTRAINT = 0.0013 ESURF= 52.0549 EAMBER (non-restraint) = -2757.7205 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.001 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 73500 TIME(PS) = 147.000 TEMP(K) = 295.67 PRESS = 0.0 Etot = -918.1982 EKtot = 1794.3658 EPtot = -2712.5640 BOND = 491.7327 ANGLE = 1248.3327 DIHED = 1369.7941 1-4 NB = 543.6480 1-4 EEL = 9537.8559 VDWAALS = -1027.4446 EELEC = -12439.4997 EGB = -2487.7912 RESTRAINT = 0.7442 ESURF= 50.0638 EAMBER (non-restraint) = -2713.3083 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.744 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.268246 -0.310690 0.307089 NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 288.44 PRESS = 0.0 Etot = -1026.5348 EKtot = 1750.4856 EPtot = -2777.0204 BOND = 484.7728 ANGLE = 1206.8189 DIHED = 1379.1958 1-4 NB = 549.6177 1-4 EEL = 9584.9825 VDWAALS = -1034.1514 EELEC = -12835.6712 EGB = -2163.4542 RESTRAINT = 0.2679 ESURF= 50.6009 EAMBER (non-restraint) = -2777.2883 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.268 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 74500 TIME(PS) = 149.000 TEMP(K) = 295.34 PRESS = 0.0 Etot = -980.5161 EKtot = 1792.3964 EPtot = -2772.9125 BOND = 457.1866 ANGLE = 1233.4107 DIHED = 1364.8815 1-4 NB = 554.7741 1-4 EEL = 9579.5786 VDWAALS = -1024.4930 EELEC = -12734.0972 EGB = -2254.6719 RESTRAINT = 0.3665 ESURF= 50.1517 EAMBER (non-restraint) = -2773.2790 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.366 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.005530 0.410351 0.058066 NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -856.1001 EKtot = 1821.7178 EPtot = -2677.8179 BOND = 473.6369 ANGLE = 1233.1677 DIHED = 1429.2168 1-4 NB = 559.6061 1-4 EEL = 9604.6353 VDWAALS = -1029.6770 EELEC = -12404.3029 EGB = -2594.3691 RESTRAINT = 0.4404 ESURF= 49.8279 EAMBER (non-restraint) = -2678.2583 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.440 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 75500 TIME(PS) = 151.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -887.7915 EKtot = 1838.0203 EPtot = -2725.8119 BOND = 502.3196 ANGLE = 1261.7558 DIHED = 1362.4112 1-4 NB = 545.9620 1-4 EEL = 9569.9800 VDWAALS = -1044.9080 EELEC = -12815.8764 EGB = -2156.9075 RESTRAINT = 0.0000 ESURF= 49.4513 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.540800 0.261314 0.226468 NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 295.46 PRESS = 0.0 Etot = -999.9930 EKtot = 1793.0988 EPtot = -2793.0918 BOND = 448.3775 ANGLE = 1228.6732 DIHED = 1366.9626 1-4 NB = 530.2940 1-4 EEL = 9584.1635 VDWAALS = -1047.4013 EELEC = -12420.2001 EGB = -2533.3682 RESTRAINT = 0.0000 ESURF= 49.4069 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 76500 TIME(PS) = 153.000 TEMP(K) = 292.68 PRESS = 0.0 Etot = -940.9937 EKtot = 1776.2361 EPtot = -2717.2297 BOND = 469.5711 ANGLE = 1267.9335 DIHED = 1366.9451 1-4 NB = 539.7196 1-4 EEL = 9611.6693 VDWAALS = -1023.7657 EELEC = -12087.8582 EGB = -2912.0519 RESTRAINT = 0.0000 ESURF= 50.6075 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.039966 -0.290282 0.847271 NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 296.06 PRESS = 0.0 Etot = -1001.1719 EKtot = 1796.7475 EPtot = -2797.9194 BOND = 480.4463 ANGLE = 1212.8106 DIHED = 1374.9347 1-4 NB = 543.8190 1-4 EEL = 9567.3736 VDWAALS = -1037.6586 EELEC = -12337.6602 EGB = -2651.7028 RESTRAINT = 0.0000 ESURF= 49.7181 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 77500 TIME(PS) = 155.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -887.6162 EKtot = 1834.0332 EPtot = -2721.6494 BOND = 511.8222 ANGLE = 1222.0052 DIHED = 1378.7868 1-4 NB = 541.5308 1-4 EEL = 9613.0567 VDWAALS = -1036.6413 EELEC = -12581.3322 EGB = -2420.1117 RESTRAINT = 0.0000 ESURF= 49.2342 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.012922 0.328667 -0.499608 NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -935.2261 EKtot = 1830.5201 EPtot = -2765.7462 BOND = 459.3657 ANGLE = 1237.1766 DIHED = 1377.0674 1-4 NB = 534.7670 1-4 EEL = 9569.0547 VDWAALS = -1043.1375 EELEC = -12473.2051 EGB = -2476.5316 RESTRAINT = 0.0000 ESURF= 49.6966 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 78500 TIME(PS) = 157.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -885.6640 EKtot = 1831.3292 EPtot = -2716.9932 BOND = 480.0050 ANGLE = 1232.1166 DIHED = 1385.4932 1-4 NB = 559.3798 1-4 EEL = 9597.5620 VDWAALS = -1016.0081 EELEC = -12863.2126 EGB = -2142.7625 RESTRAINT = 0.0224 ESURF= 50.4111 EAMBER (non-restraint) = -2717.0156 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.022 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.013588 -0.294205 -0.017310 NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 287.17 PRESS = 0.0 Etot = -1033.2536 EKtot = 1742.7993 EPtot = -2776.0528 BOND = 493.8028 ANGLE = 1198.4397 DIHED = 1394.9480 1-4 NB = 535.1227 1-4 EEL = 9525.5034 VDWAALS = -1008.9311 EELEC = -12467.4973 EGB = -2497.3921 RESTRAINT = 0.0000 ESURF= 49.9510 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 79500 TIME(PS) = 159.000 TEMP(K) = 296.38 PRESS = 0.0 Etot = -999.4889 EKtot = 1798.6775 EPtot = -2798.1664 BOND = 482.6482 ANGLE = 1226.8245 DIHED = 1371.7656 1-4 NB = 522.3638 1-4 EEL = 9488.8723 VDWAALS = -1046.1911 EELEC = -12804.9245 EGB = -2089.4377 RESTRAINT = 0.0000 ESURF= 49.9126 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.371270 0.435538 -0.079978 NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 306.19 PRESS = 0.0 Etot = -900.8544 EKtot = 1858.2526 EPtot = -2759.1071 BOND = 484.8295 ANGLE = 1217.7116 DIHED = 1386.9029 1-4 NB = 536.0040 1-4 EEL = 9574.4815 VDWAALS = -1036.2034 EELEC = -12288.0332 EGB = -2684.0304 RESTRAINT = 0.0000 ESURF= 49.2304 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 80500 TIME(PS) = 161.000 TEMP(K) = 296.36 PRESS = 0.0 Etot = -897.4777 EKtot = 1798.5663 EPtot = -2696.0440 BOND = 512.9501 ANGLE = 1262.9045 DIHED = 1355.6481 1-4 NB = 547.0312 1-4 EEL = 9578.6418 VDWAALS = -1019.2594 EELEC = -12829.0163 EGB = -2155.6802 RESTRAINT = 0.0122 ESURF= 50.7241 EAMBER (non-restraint) = -2696.0562 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.012 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.553571 -0.089903 -0.247759 NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 293.20 PRESS = 0.0 Etot = -954.8091 EKtot = 1779.4047 EPtot = -2734.2138 BOND = 499.0933 ANGLE = 1228.5747 DIHED = 1366.2246 1-4 NB = 536.0193 1-4 EEL = 9525.6726 VDWAALS = -1027.3089 EELEC = -12194.2790 EGB = -2717.5498 RESTRAINT = 0.0000 ESURF= 49.3392 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 81500 TIME(PS) = 163.000 TEMP(K) = 290.97 PRESS = 0.0 Etot = -948.3587 EKtot = 1765.8557 EPtot = -2714.2144 BOND = 511.0073 ANGLE = 1228.9813 DIHED = 1381.8721 1-4 NB = 529.3001 1-4 EEL = 9547.9940 VDWAALS = -1017.4924 EELEC = -12594.5264 EGB = -2352.2909 RESTRAINT = 0.0000 ESURF= 50.9405 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.540265 -0.789187 -0.319184 NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 297.96 PRESS = 0.0 Etot = -883.2846 EKtot = 1808.2967 EPtot = -2691.5813 BOND = 476.2757 ANGLE = 1244.5109 DIHED = 1374.6522 1-4 NB = 546.0280 1-4 EEL = 9600.5043 VDWAALS = -1010.6870 EELEC = -12652.0118 EGB = -2322.1236 RESTRAINT = 0.0028 ESURF= 51.2671 EAMBER (non-restraint) = -2691.5841 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.003 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 82500 TIME(PS) = 165.000 TEMP(K) = 306.20 PRESS = 0.0 Etot = -895.1161 EKtot = 1858.2811 EPtot = -2753.3972 BOND = 490.1293 ANGLE = 1249.6139 DIHED = 1362.3081 1-4 NB = 532.4587 1-4 EEL = 9522.0624 VDWAALS = -1043.5825 EELEC = -12478.9507 EGB = -2436.6390 RESTRAINT = 0.0000 ESURF= 49.2026 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.228672 -0.275191 0.260457 NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 297.36 PRESS = 0.0 Etot = -922.4416 EKtot = 1804.6193 EPtot = -2727.0609 BOND = 500.9539 ANGLE = 1237.3175 DIHED = 1391.8611 1-4 NB = 531.9376 1-4 EEL = 9510.5153 VDWAALS = -1017.3524 EELEC = -12410.4781 EGB = -2523.0170 RESTRAINT = 0.3516 ESURF= 50.8497 EAMBER (non-restraint) = -2727.4124 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.352 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 83500 TIME(PS) = 167.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -962.5418 EKtot = 1816.8070 EPtot = -2779.3488 BOND = 452.6421 ANGLE = 1241.0689 DIHED = 1409.6506 1-4 NB = 529.1382 1-4 EEL = 9558.3076 VDWAALS = -1036.6936 EELEC = -12539.5426 EGB = -2442.7573 RESTRAINT = 0.0193 ESURF= 48.8182 EAMBER (non-restraint) = -2779.3680 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.019 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.504924 0.227694 0.525594 NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -933.1341 EKtot = 1834.2552 EPtot = -2767.3893 BOND = 470.1558 ANGLE = 1203.8640 DIHED = 1389.7432 1-4 NB = 539.8423 1-4 EEL = 9581.9213 VDWAALS = -1014.0920 EELEC = -12703.2918 EGB = -2285.6970 RESTRAINT = 0.6889 ESURF= 49.4761 EAMBER (non-restraint) = -2768.0782 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.689 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 84500 TIME(PS) = 169.000 TEMP(K) = 305.70 PRESS = 0.0 Etot = -962.9762 EKtot = 1855.2624 EPtot = -2818.2387 BOND = 435.3368 ANGLE = 1242.4572 DIHED = 1345.9946 1-4 NB = 538.1001 1-4 EEL = 9573.2865 VDWAALS = -1039.2739 EELEC = -12826.5556 EGB = -2136.7842 RESTRAINT = 0.1443 ESURF= 49.0556 EAMBER (non-restraint) = -2818.3830 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.144 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.402901 0.095940 0.108438 NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -968.9019 EKtot = 1841.0359 EPtot = -2809.9379 BOND = 447.2472 ANGLE = 1202.0725 DIHED = 1370.0152 1-4 NB = 531.7797 1-4 EEL = 9574.8189 VDWAALS = -1071.8827 EELEC = -12315.7747 EGB = -2596.8756 RESTRAINT = 0.2661 ESURF= 48.3957 EAMBER (non-restraint) = -2810.2039 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.266 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 85500 TIME(PS) = 171.000 TEMP(K) = 295.33 PRESS = 0.0 Etot = -1008.4736 EKtot = 1792.3525 EPtot = -2800.8261 BOND = 458.4069 ANGLE = 1182.8386 DIHED = 1386.2963 1-4 NB = 541.7355 1-4 EEL = 9594.0959 VDWAALS = -1024.6260 EELEC = -12407.2642 EGB = -2582.1473 RESTRAINT = 0.0000 ESURF= 49.8383 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.487219 0.417564 -0.550557 NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 294.12 PRESS = 0.0 Etot = -966.4944 EKtot = 1784.9525 EPtot = -2751.4470 BOND = 485.6680 ANGLE = 1256.0224 DIHED = 1345.3253 1-4 NB = 529.3239 1-4 EEL = 9558.3261 VDWAALS = -1030.7980 EELEC = -11992.3596 EGB = -2952.6160 RESTRAINT = 0.4999 ESURF= 49.1610 EAMBER (non-restraint) = -2751.9468 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.500 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 86500 TIME(PS) = 173.000 TEMP(K) = 296.09 PRESS = 0.0 Etot = -1004.4468 EKtot = 1796.9352 EPtot = -2801.3821 BOND = 473.8693 ANGLE = 1225.8256 DIHED = 1337.2391 1-4 NB = 541.3273 1-4 EEL = 9572.5744 VDWAALS = -1047.8409 EELEC = -12144.5631 EGB = -2809.7130 RESTRAINT = 0.0000 ESURF= 49.8992 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.278359 0.240125 0.006359 NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 308.26 PRESS = 0.0 Etot = -951.6817 EKtot = 1870.8007 EPtot = -2822.4824 BOND = 486.6780 ANGLE = 1205.0301 DIHED = 1370.8890 1-4 NB = 528.9350 1-4 EEL = 9539.5317 VDWAALS = -1034.6124 EELEC = -12745.8185 EGB = -2222.4805 RESTRAINT = 0.0000 ESURF= 49.3652 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 87500 TIME(PS) = 175.000 TEMP(K) = 296.90 PRESS = 0.0 Etot = -902.6798 EKtot = 1801.8245 EPtot = -2704.5043 BOND = 458.9457 ANGLE = 1298.5465 DIHED = 1378.5817 1-4 NB = 519.5199 1-4 EEL = 9566.2223 VDWAALS = -1007.5073 EELEC = -12770.6069 EGB = -2197.3000 RESTRAINT = 0.0000 ESURF= 49.0937 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.540723 -0.399407 0.059730 NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -930.5291 EKtot = 1830.5455 EPtot = -2761.0746 BOND = 465.9512 ANGLE = 1244.2316 DIHED = 1369.3719 1-4 NB = 533.6997 1-4 EEL = 9515.8036 VDWAALS = -1025.7956 EELEC = -12871.1980 EGB = -2042.9039 RESTRAINT = 0.0000 ESURF= 49.7649 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 88500 TIME(PS) = 177.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -926.0862 EKtot = 1823.3389 EPtot = -2749.4251 BOND = 483.4868 ANGLE = 1258.2656 DIHED = 1363.3005 1-4 NB = 535.9897 1-4 EEL = 9492.5490 VDWAALS = -1029.5837 EELEC = -12500.3778 EGB = -2402.6426 RESTRAINT = 0.0000 ESURF= 49.5875 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.180715 0.292722 0.974294 NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 294.50 PRESS = 0.0 Etot = -939.1656 EKtot = 1787.2724 EPtot = -2726.4379 BOND = 465.8580 ANGLE = 1272.1039 DIHED = 1347.8366 1-4 NB = 549.7633 1-4 EEL = 9557.4775 VDWAALS = -1019.8962 EELEC = -12275.2573 EGB = -2674.6225 RESTRAINT = 0.0000 ESURF= 50.2988 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 89500 TIME(PS) = 179.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -901.9678 EKtot = 1831.2628 EPtot = -2733.2306 BOND = 516.0944 ANGLE = 1209.2786 DIHED = 1359.2025 1-4 NB = 547.4585 1-4 EEL = 9536.3135 VDWAALS = -1029.1535 EELEC = -12450.6840 EGB = -2472.9767 RESTRAINT = 0.0000 ESURF= 51.2361 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.099949 -0.154813 0.053462 NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 296.06 PRESS = 0.0 Etot = -1000.8244 EKtot = 1796.7744 EPtot = -2797.5988 BOND = 459.7042 ANGLE = 1223.4509 DIHED = 1342.6827 1-4 NB = 534.8495 1-4 EEL = 9558.0794 VDWAALS = -1022.3755 EELEC = -12753.3247 EGB = -2191.8791 RESTRAINT = 0.0000 ESURF= 51.2138 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 90500 TIME(PS) = 181.000 TEMP(K) = 294.22 PRESS = 0.0 Etot = -993.0043 EKtot = 1785.6055 EPtot = -2778.6098 BOND = 464.4395 ANGLE = 1219.6399 DIHED = 1386.4338 1-4 NB = 530.6075 1-4 EEL = 9546.6844 VDWAALS = -1016.8398 EELEC = -12770.5738 EGB = -2188.7194 RESTRAINT = 0.0000 ESURF= 49.7182 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.544195 -0.273801 -0.858472 NSTEP = 91000 TIME(PS) = 182.000 TEMP(K) = 294.88 PRESS = 0.0 Etot = -1013.3722 EKtot = 1789.5803 EPtot = -2802.9525 BOND = 483.5149 ANGLE = 1192.3588 DIHED = 1343.0694 1-4 NB = 534.2419 1-4 EEL = 9547.6361 VDWAALS = -1022.0136 EELEC = -12275.1950 EGB = -2655.4963 RESTRAINT = 0.0000 ESURF= 48.9314 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 91500 TIME(PS) = 183.000 TEMP(K) = 295.18 PRESS = 0.0 Etot = -1022.3690 EKtot = 1791.3938 EPtot = -2813.7628 BOND = 485.9140 ANGLE = 1214.2184 DIHED = 1348.0961 1-4 NB = 536.4404 1-4 EEL = 9527.0586 VDWAALS = -1042.0361 EELEC = -12407.6908 EGB = -2525.4751 RESTRAINT = 0.0000 ESURF= 49.7115 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.205280 0.019347 0.283975 NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -927.4902 EKtot = 1844.1310 EPtot = -2771.6212 BOND = 474.9907 ANGLE = 1239.6994 DIHED = 1349.9430 1-4 NB = 540.8276 1-4 EEL = 9572.6867 VDWAALS = -1023.6232 EELEC = -12851.9111 EGB = -2124.7408 RESTRAINT = 0.4089 ESURF= 50.0977 EAMBER (non-restraint) = -2772.0301 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.409 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 92500 TIME(PS) = 185.000 TEMP(K) = 298.63 PRESS = 0.0 Etot = -952.8922 EKtot = 1812.3371 EPtot = -2765.2293 BOND = 467.6436 ANGLE = 1204.9938 DIHED = 1376.1892 1-4 NB = 540.5366 1-4 EEL = 9586.2056 VDWAALS = -989.6531 EELEC = -12755.8441 EGB = -2245.9644 RESTRAINT = 0.0340 ESURF= 50.6296 EAMBER (non-restraint) = -2765.2634 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.034 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.221478 0.257920 0.278510 NSTEP = 93000 TIME(PS) = 186.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -936.2460 EKtot = 1823.6856 EPtot = -2759.9317 BOND = 470.0792 ANGLE = 1215.5511 DIHED = 1357.4363 1-4 NB = 544.3760 1-4 EEL = 9552.3213 VDWAALS = -1011.3373 EELEC = -12265.4648 EGB = -2673.6735 RESTRAINT = 0.0000 ESURF= 50.7802 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 93500 TIME(PS) = 187.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -953.9573 EKtot = 1842.8993 EPtot = -2796.8566 BOND = 455.6527 ANGLE = 1209.8940 DIHED = 1372.8692 1-4 NB = 535.7511 1-4 EEL = 9528.8668 VDWAALS = -1033.4328 EELEC = -12489.1372 EGB = -2426.9217 RESTRAINT = 0.0002 ESURF= 49.6011 EAMBER (non-restraint) = -2796.8568 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by 0.494986 -0.176350 -0.280072 NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -927.4213 EKtot = 1819.2491 EPtot = -2746.6704 BOND = 504.5369 ANGLE = 1212.1485 DIHED = 1368.0795 1-4 NB = 540.2692 1-4 EEL = 9557.1259 VDWAALS = -1016.8454 EELEC = -12565.2667 EGB = -2397.4713 RESTRAINT = 0.0000 ESURF= 50.7531 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 94500 TIME(PS) = 189.000 TEMP(K) = 292.04 PRESS = 0.0 Etot = -938.8712 EKtot = 1772.3690 EPtot = -2711.2402 BOND = 502.5966 ANGLE = 1235.4010 DIHED = 1395.3079 1-4 NB = 543.3455 1-4 EEL = 9483.0289 VDWAALS = -1012.4929 EELEC = -12592.6718 EGB = -2315.4657 RESTRAINT = 0.0006 ESURF= 49.7097 EAMBER (non-restraint) = -2711.2408 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.001 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.039804 -0.275777 0.620277 NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 295.26 PRESS = 0.0 Etot = -956.3238 EKtot = 1791.9132 EPtot = -2748.2371 BOND = 481.0559 ANGLE = 1244.1733 DIHED = 1346.1286 1-4 NB = 529.5529 1-4 EEL = 9533.6114 VDWAALS = -1023.9770 EELEC = -12423.3964 EGB = -2485.9960 RESTRAINT = 0.0000 ESURF= 50.6104 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 95500 TIME(PS) = 191.000 TEMP(K) = 293.54 PRESS = 0.0 Etot = -1014.7172 EKtot = 1781.4365 EPtot = -2796.1536 BOND = 452.6402 ANGLE = 1212.7598 DIHED = 1361.7846 1-4 NB = 541.1484 1-4 EEL = 9590.5421 VDWAALS = -1033.3687 EELEC = -12958.6146 EGB = -2012.4505 RESTRAINT = 0.0713 ESURF= 49.3338 EAMBER (non-restraint) = -2796.2249 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.071 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.178299 0.131694 -0.198687 NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 305.12 PRESS = 0.0 Etot = -954.6369 EKtot = 1851.7383 EPtot = -2806.3752 BOND = 470.1540 ANGLE = 1200.5355 DIHED = 1331.0872 1-4 NB = 546.7567 1-4 EEL = 9542.3304 VDWAALS = -1047.0031 EELEC = -12414.3224 EGB = -2485.6659 RESTRAINT = 0.0835 ESURF= 49.6689 EAMBER (non-restraint) = -2806.4587 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.083 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 96500 TIME(PS) = 193.000 TEMP(K) = 291.31 PRESS = 0.0 Etot = -951.7526 EKtot = 1767.9157 EPtot = -2719.6683 BOND = 499.4155 ANGLE = 1245.6937 DIHED = 1370.3391 1-4 NB = 540.0976 1-4 EEL = 9575.4898 VDWAALS = -1032.5286 EELEC = -12178.7136 EGB = -2789.6392 RESTRAINT = 0.4301 ESURF= 49.7472 EAMBER (non-restraint) = -2720.0984 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.430 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.119362 0.576726 0.538749 NSTEP = 97000 TIME(PS) = 194.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -939.6992 EKtot = 1832.2520 EPtot = -2771.9512 BOND = 498.3744 ANGLE = 1225.5586 DIHED = 1358.8581 1-4 NB = 545.3088 1-4 EEL = 9554.6024 VDWAALS = -1032.2856 EELEC = -12381.0192 EGB = -2591.6298 RESTRAINT = 0.0000 ESURF= 50.2810 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 97500 TIME(PS) = 195.000 TEMP(K) = 295.52 PRESS = 0.0 Etot = -925.9702 EKtot = 1793.4496 EPtot = -2719.4199 BOND = 495.7959 ANGLE = 1272.8509 DIHED = 1374.4962 1-4 NB = 533.4820 1-4 EEL = 9513.8282 VDWAALS = -1040.0297 EELEC = -12604.2622 EGB = -2315.6315 RESTRAINT = 0.0000 ESURF= 50.0503 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.527151 -0.088590 0.001570 NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -983.3378 EKtot = 1837.0543 EPtot = -2820.3920 BOND = 432.1605 ANGLE = 1235.8788 DIHED = 1330.9989 1-4 NB = 554.8522 1-4 EEL = 9562.2915 VDWAALS = -1036.7194 EELEC = -12432.7916 EGB = -2516.9623 RESTRAINT = 0.0000 ESURF= 49.8994 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 98500 TIME(PS) = 197.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -949.5945 EKtot = 1817.0793 EPtot = -2766.6738 BOND = 473.5480 ANGLE = 1267.7327 DIHED = 1351.4906 1-4 NB = 521.7275 1-4 EEL = 9540.9547 VDWAALS = -1030.1796 EELEC = -12536.4337 EGB = -2404.5292 RESTRAINT = 0.0000 ESURF= 49.0151 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.193188 -0.086246 -0.008640 NSTEP = 99000 TIME(PS) = 198.000 TEMP(K) = 304.93 PRESS = 0.0 Etot = -942.1196 EKtot = 1850.5806 EPtot = -2792.7002 BOND = 469.5228 ANGLE = 1184.3737 DIHED = 1359.4357 1-4 NB = 547.3920 1-4 EEL = 9598.0276 VDWAALS = -1018.6773 EELEC = -12842.8876 EGB = -2139.9849 RESTRAINT = 0.0000 ESURF= 50.0979 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 99500 TIME(PS) = 199.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -982.6018 EKtot = 1818.4772 EPtot = -2801.0791 BOND = 450.2113 ANGLE = 1210.4612 DIHED = 1380.9391 1-4 NB = 543.2802 1-4 EEL = 9550.2868 VDWAALS = -1031.2895 EELEC = -12171.5216 EGB = -2782.6772 RESTRAINT = 0.2429 ESURF= 48.9877 EAMBER (non-restraint) = -2801.3220 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.243 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.390421 0.177236 0.360439 NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -873.9103 EKtot = 1822.6694 EPtot = -2696.5797 BOND = 490.6083 ANGLE = 1239.8489 DIHED = 1395.4845 1-4 NB = 544.6000 1-4 EEL = 9561.5989 VDWAALS = -1026.2013 EELEC = -13028.7308 EGB = -1923.2296 RESTRAINT = 0.2948 ESURF= 49.1467 EAMBER (non-restraint) = -2696.8745 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.295 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) = 299.94 PRESS = 0.0 Etot = -911.9859 EKtot = 1820.2909 EPtot = -2732.2768 BOND = 475.7138 ANGLE = 1231.5736 DIHED = 1365.3259 1-4 NB = 539.6976 1-4 EEL = 9535.4280 VDWAALS = -1001.4403 EELEC = -12367.6652 EGB = -2563.7871 RESTRAINT = 0.6878 ESURF= 52.1890 EAMBER (non-restraint) = -2732.9646 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.295 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) = 7.10 PRESS = 0.0 Etot = 71.3446 EKtot = 43.1009 EPtot = 52.6533 BOND = 20.2883 ANGLE = 32.9148 DIHED = 21.7587 1-4 NB = 9.8907 1-4 EEL = 35.4607 VDWAALS = 33.6241 EELEC = 305.2093 EGB = 292.2430 RESTRAINT = 16.1939 ESURF= 2.7175 EAMBER (non-restraint) = 36.4593 ------------------------------------------------------------------------------ NMR restraints on final step: -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Calc gb radii 6418.36 (22.67% of Gen B) | Communicate gb radii 63.21 ( 0.22% of Gen B) | Calc gb diag 12889.42 (45.52% of Gen B) | Calc gb off-diag 5474.75 (19.34% of Gen B) | Surface area energy 3466.35 (12.24% of Gen B) | Other 1.93 ( 0.01% of Gen B) | Gen Born time 28314.02 (100.0% of Nonbo) | Nonbond force 28314.20 (98.95% of Force) | Bond/Angle/Dihedral 173.70 ( 0.61% of Force) | FRC Collect time 8.46 ( 0.03% of Force) | Other 118.26 ( 0.41% of Force) | Force time 28614.61 (99.49% of Runmd) | Shake time 15.55 ( 0.05% of Runmd) | Verlet update time 126.51 ( 0.44% of Runmd) | CRD distribute time 4.20 ( 0.01% of Runmd) | Runmd Time 28761.94 (100.0% of Total) | Total time 28762.01 (100.0% of ALL ) | Number of list builds : 0 | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 16:49:19.257 on 11/03/2008 | Setup done at 16:49:19.326 on 11/03/2008 | Run done at 00:48:41.278 on 11/04/2008 | wallclock() was called 3700036 times