------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 09/22/2007 at 08:12:45 [-O]verwriting output File Assignments: | MDIN: ../min_system.in | MDOUT: min_system.out |INPCRD: ./MNK.wat.prot.rst | PARM: ./prm_2.top |RESTRT: MNK.sytem.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: REM &cntrl imin=1, maxcyc=12000, ncyc=3000, scee=1.2, ntpr=100, ntwx=100, cut=15.0, nmropt=1, pencut=0.1, ntb=0, / &wt type='REST', istep1=0, istep2=1, value1=0.1, value2=1.0, / &wt type='END' / LISTIN=POUT LISTOUT=POUT -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = 56.562 | New format PARM file being parsed. | Version = 1.000 Date = 09/19/07 Time = 14:48:15 NATOM = 8466 NTYPES = 18 NBONH = 7340 MBONA = 1138 NTHETH = 2581 MTHETA = 1540 NPHIH = 4763 MPHIA = 3316 NHPARM = 0 NPARM = 0 NNB = 20720 NRES = 2226 NBONA = 1138 NTHETA = 1540 NPHIA = 3316 NUMBND = 47 NUMANG = 96 NPTRA = 48 NATYP = 34 NPHB = 1 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 510531 | Hollerith 53024 | Integer 364597 | Max Pairs 9524250 | nblistReal 101592 | nblist Int 1470671 | Total 49362 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 1, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 15.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 12000, ncyc = 3000, ntmin = 1 dx0 = 0.01000, drms = 0.00010 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: REST 0 1 0.100000 1.000000 0 0 RESTRAINTS: Requested file redirections: LISTIN = POUT LISTOUT = POUT ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 2072 Sum of charges from parm topology file = -1.69800010 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 3335994 | TOTAL SIZE OF NONBOND LIST = 3335994 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -1.2714E+04 8.3005E-01 1.4075E+01 O 7174 BOND = 1648.3557 ANGLE = 400.3280 DIHED = 1357.4791 VDWAALS = 3037.8634 EEL = -27671.5343 HBOND = 0.0000 1-4 VDW = 445.1863 1-4 EEL = 8068.7234 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.3820E+04 4.6513E-01 6.5575E+00 O 5854 BOND = 1673.4232 ANGLE = 401.2679 DIHED = 1357.6443 VDWAALS = 3070.6427 EEL = -28830.4839 HBOND = 0.0000 1-4 VDW = 442.7239 1-4 EEL = 8065.1437 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.3735E+04 1.0358E+00 1.0418E+01 H1 4382 BOND = 1687.1138 ANGLE = 401.2119 DIHED = 1358.4185 VDWAALS = 3106.1453 EEL = -28794.0974 HBOND = 0.0000 1-4 VDW = 441.9475 1-4 EEL = 8064.2026 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 300 -1.3113E+04 9.0758E-01 9.1201E+00 H1 5801 BOND = 1694.2668 ANGLE = 401.7126 DIHED = 1359.0440 VDWAALS = 3135.9394 EEL = -28208.3126 HBOND = 0.0000 1-4 VDW = 441.0806 1-4 EEL = 8063.3857 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 400 -1.3584E+04 8.3722E-01 6.6844E+00 C 920 BOND = 1703.0646 ANGLE = 402.0936 DIHED = 1359.9943 VDWAALS = 3163.1786 EEL = -28713.5992 HBOND = 0.0000 1-4 VDW = 440.5150 1-4 EEL = 8061.1522 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 500 -1.3314E+04 5.2469E-01 6.2899E+00 O 6814 BOND = 1707.0343 ANGLE = 402.7309 DIHED = 1360.6732 VDWAALS = 3187.9812 EEL = -28471.0893 HBOND = 0.0000 1-4 VDW = 439.6456 1-4 EEL = 8058.9804 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 600 -1.2686E+04 6.6733E-01 1.7515E+01 CG 2238 BOND = 1714.6220 ANGLE = 402.5770 DIHED = 1361.2441 VDWAALS = 3208.7882 EEL = -27869.2320 HBOND = 0.0000 1-4 VDW = 439.1871 1-4 EEL = 8056.5472 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 700 -1.1934E+04 4.2334E-01 4.2928E+00 O 7267 BOND = 1719.5000 ANGLE = 403.6620 DIHED = 1361.6376 VDWAALS = 3232.0430 EEL = -27144.3591 HBOND = 0.0000 1-4 VDW = 438.5050 1-4 EEL = 8054.6860 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 800 -1.1891E+04 9.7456E-01 1.6470E+01 C 1255 BOND = 1726.6849 ANGLE = 405.1497 DIHED = 1362.0678 VDWAALS = 3257.5045 EEL = -27134.8610 HBOND = 0.0000 1-4 VDW = 438.2675 1-4 EEL = 8053.7879 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 900 -1.2697E+04 8.3132E-01 1.7099E+01 C 71 BOND = 1736.8586 ANGLE = 404.6041 DIHED = 1362.1054 VDWAALS = 3281.8408 EEL = -27972.8115 HBOND = 0.0000 1-4 VDW = 438.2450 1-4 EEL = 8052.0119 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -1.2348E+04 7.7134E-01 1.5990E+01 C 71 BOND = 1738.1069 ANGLE = 405.7664 DIHED = 1362.4166 VDWAALS = 3304.9891 EEL = -27646.9476 HBOND = 0.0000 1-4 VDW = 437.3449 1-4 EEL = 8050.1636 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -1.1827E+04 6.5343E-01 4.9529E+00 C 920 BOND = 1746.4096 ANGLE = 404.9353 DIHED = 1362.7666 VDWAALS = 3322.5142 EEL = -27148.4677 HBOND = 0.0000 1-4 VDW = 437.0061 1-4 EEL = 8048.1983 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -1.2156E+04 4.4228E-01 4.7775E+00 O 3157 BOND = 1748.2412 ANGLE = 405.4039 DIHED = 1363.2374 VDWAALS = 3343.9673 EEL = -27500.3993 HBOND = 0.0000 1-4 VDW = 436.7564 1-4 EEL = 8047.2145 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -1.2091E+04 4.1264E-01 4.2600E+00 O 4189 BOND = 1754.5479 ANGLE = 405.4110 DIHED = 1363.0960 VDWAALS = 3365.9784 EEL = -27463.2393 HBOND = 0.0000 1-4 VDW = 436.2059 1-4 EEL = 8046.8474 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -1.1664E+04 9.4449E-01 1.6205E+01 C 106 BOND = 1754.1883 ANGLE = 405.7746 DIHED = 1363.4257 VDWAALS = 3380.4643 EEL = -27050.3795 HBOND = 0.0000 1-4 VDW = 436.3486 1-4 EEL = 8046.5887 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -1.1470E+04 4.3166E-01 5.9905E+00 O 4189 BOND = 1759.6805 ANGLE = 404.7095 DIHED = 1363.3535 VDWAALS = 3388.1984 EEL = -26868.5315 HBOND = 0.0000 1-4 VDW = 436.7322 1-4 EEL = 8046.1647 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -1.1532E+04 7.1131E-01 2.0380E+01 CD 1910 BOND = 1764.3504 ANGLE = 404.4440 DIHED = 1363.6633 VDWAALS = 3404.2623 EEL = -26950.5272 HBOND = 0.0000 1-4 VDW = 436.8367 1-4 EEL = 8045.0474 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -1.1461E+04 6.7343E-01 6.5455E+00 CD 1438 BOND = 1769.1667 ANGLE = 404.3355 DIHED = 1363.6352 VDWAALS = 3421.2846 EEL = -26900.7938 HBOND = 0.0000 1-4 VDW = 436.8750 1-4 EEL = 8044.8246 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -1.0839E+04 4.3032E-01 3.5290E+00 O 5119 BOND = 1772.5171 ANGLE = 404.5029 DIHED = 1363.6623 VDWAALS = 3435.2438 EEL = -26296.6814 HBOND = 0.0000 1-4 VDW = 436.8744 1-4 EEL = 8045.1501 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -1.0564E+04 4.1819E-01 4.4541E+00 O 4789 BOND = 1775.0917 ANGLE = 404.2200 DIHED = 1364.1081 VDWAALS = 3447.0747 EEL = -26034.9381 HBOND = 0.0000 1-4 VDW = 436.6165 1-4 EEL = 8043.8947 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -1.0418E+04 9.3303E-01 1.0002E+01 H2 6252 BOND = 1781.7382 ANGLE = 403.9754 DIHED = 1364.4873 VDWAALS = 3459.6907 EEL = -25907.7996 HBOND = 0.0000 1-4 VDW = 436.4614 1-4 EEL = 8043.2885 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -1.0634E+04 4.2648E-01 6.2412E+00 O 4459 BOND = 1781.8508 ANGLE = 403.6035 DIHED = 1365.1790 VDWAALS = 3470.9577 EEL = -26134.5917 HBOND = 0.0000 1-4 VDW = 436.3883 1-4 EEL = 8043.0214 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -1.1936E+04 7.6143E-01 7.4416E+00 CG 341 BOND = 1788.0636 ANGLE = 403.8668 DIHED = 1365.4718 VDWAALS = 3485.9714 EEL = -27457.5675 HBOND = 0.0000 1-4 VDW = 436.4450 1-4 EEL = 8041.7182 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -1.1798E+04 6.8749E-01 7.0951E+00 NE2 1440 BOND = 1789.7278 ANGLE = 404.1969 DIHED = 1365.8932 VDWAALS = 3497.8837 EEL = -27332.6592 HBOND = 0.0000 1-4 VDW = 436.3187 1-4 EEL = 8040.8852 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -1.1107E+04 5.5784E-01 1.0141E+01 CD 1438 BOND = 1789.2078 ANGLE = 404.6738 DIHED = 1366.5705 VDWAALS = 3510.1568 EEL = -26653.1973 HBOND = 0.0000 1-4 VDW = 436.1540 1-4 EEL = 8039.8783 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -1.1388E+04 9.9512E-01 3.0296E+01 CD 1438 BOND = 1794.8683 ANGLE = 405.2041 DIHED = 1366.9321 VDWAALS = 3516.9363 EEL = -26946.6656 HBOND = 0.0000 1-4 VDW = 436.1937 1-4 EEL = 8038.5125 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -1.1206E+04 8.7609E-01 3.0513E+01 CD 1438 BOND = 1797.0181 ANGLE = 405.1740 DIHED = 1367.6277 VDWAALS = 3525.5157 EEL = -26775.1530 HBOND = 0.0000 1-4 VDW = 435.9388 1-4 EEL = 8037.9496 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -1.1731E+04 7.6852E-01 2.9155E+01 CD 1438 BOND = 1799.1525 ANGLE = 405.6110 DIHED = 1368.0501 VDWAALS = 3535.7669 EEL = -27313.3045 HBOND = 0.0000 1-4 VDW = 435.9500 1-4 EEL = 8037.6853 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -1.0997E+04 7.4396E-01 2.5959E+01 CD 1438 BOND = 1801.4070 ANGLE = 404.9916 DIHED = 1368.3890 VDWAALS = 3543.8939 EEL = -26589.2580 HBOND = 0.0000 1-4 VDW = 436.2353 1-4 EEL = 8037.4179 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -1.1068E+04 4.8171E-01 1.0942E+01 CD 1438 BOND = 1802.4587 ANGLE = 405.0664 DIHED = 1368.8049 VDWAALS = 3550.0075 EEL = -26668.2033 HBOND = 0.0000 1-4 VDW = 436.2663 1-4 EEL = 8037.9212 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -1.1429E+04 5.9853E-01 1.2766E+01 CD 1438 BOND = 1805.0070 ANGLE = 405.2587 DIHED = 1368.7721 VDWAALS = 3560.3889 EEL = -27041.9045 HBOND = 0.0000 1-4 VDW = 436.2890 1-4 EEL = 8037.4586 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -1.2054E+04 9.7858E-01 2.0259E+01 C 1042 BOND = 1819.8664 ANGLE = 408.1786 DIHED = 1371.3340 VDWAALS = 3600.0124 EEL = -27722.3002 HBOND = 0.0000 1-4 VDW = 436.1979 1-4 EEL = 8032.8171 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -1.1018E+04 1.1224E+00 3.4718E+01 CG 2238 BOND = 1833.7290 ANGLE = 409.6280 DIHED = 1372.8131 VDWAALS = 3612.4837 EEL = -26713.4309 HBOND = 0.0000 1-4 VDW = 435.6745 1-4 EEL = 8030.8095 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -1.1282E+04 1.2662E+00 4.4222E+01 CG 469 BOND = 1846.8948 ANGLE = 409.8571 DIHED = 1373.4769 VDWAALS = 3627.3375 EEL = -27003.2175 HBOND = 0.0000 1-4 VDW = 435.7142 1-4 EEL = 8027.6666 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -1.0323E+04 1.0705E+00 2.9455E+01 CG 500 BOND = 1835.8642 ANGLE = 410.0847 DIHED = 1374.2312 VDWAALS = 3639.9540 EEL = -26044.6218 HBOND = 0.0000 1-4 VDW = 435.4697 1-4 EEL = 8026.3671 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -1.0109E+04 1.0558E+00 2.6587E+01 CG 500 BOND = 1838.0489 ANGLE = 410.6081 DIHED = 1375.5749 VDWAALS = 3648.2306 EEL = -25839.8919 HBOND = 0.0000 1-4 VDW = 434.8857 1-4 EEL = 8023.6428 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -1.0293E+04 1.0531E+00 2.4293E+01 CG 500 BOND = 1840.4831 ANGLE = 409.5680 DIHED = 1376.6507 VDWAALS = 3660.0570 EEL = -26038.4559 HBOND = 0.0000 1-4 VDW = 434.6221 1-4 EEL = 8023.7928 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -1.0435E+04 1.0971E+00 3.3196E+01 CG 500 BOND = 1845.3475 ANGLE = 409.8026 DIHED = 1376.6886 VDWAALS = 3674.7267 EEL = -26200.6677 HBOND = 0.0000 1-4 VDW = 434.9323 1-4 EEL = 8023.9176 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -1.1060E+04 1.1099E+00 3.6789E+01 CG 500 BOND = 1848.8458 ANGLE = 410.1641 DIHED = 1377.1757 VDWAALS = 3680.5677 EEL = -26833.5975 HBOND = 0.0000 1-4 VDW = 434.4930 1-4 EEL = 8022.4068 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -1.1505E+04 1.0461E+00 3.2588E+01 CG 469 BOND = 1852.5647 ANGLE = 410.7869 DIHED = 1377.2278 VDWAALS = 3694.6684 EEL = -27295.1058 HBOND = 0.0000 1-4 VDW = 434.2669 1-4 EEL = 8020.3811 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -1.1459E+04 9.9792E-01 2.8837E+01 CG 2238 BOND = 1853.8454 ANGLE = 410.4481 DIHED = 1376.7566 VDWAALS = 3710.3862 EEL = -27264.3316 HBOND = 0.0000 1-4 VDW = 434.5907 1-4 EEL = 8019.5318 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -1.1206E+04 1.0199E+00 3.1300E+01 CG 2238 BOND = 1856.6080 ANGLE = 411.5707 DIHED = 1376.9068 VDWAALS = 3719.6139 EEL = -27022.2208 HBOND = 0.0000 1-4 VDW = 434.0414 1-4 EEL = 8017.5141 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -1.1513E+04 1.0446E+00 3.0707E+01 CG 2238 BOND = 1860.4723 ANGLE = 412.0003 DIHED = 1376.9996 VDWAALS = 3732.3259 EEL = -27345.8711 HBOND = 0.0000 1-4 VDW = 434.3620 1-4 EEL = 8016.8099 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -1.1317E+04 1.0651E+00 3.0759E+01 CG 2238 BOND = 1864.3453 ANGLE = 412.4392 DIHED = 1376.6272 VDWAALS = 3738.6959 EEL = -27161.0869 HBOND = 0.0000 1-4 VDW = 434.5586 1-4 EEL = 8017.5737 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -1.1764E+04 1.0268E+00 2.8961E+01 CG 2238 BOND = 1866.1527 ANGLE = 412.1515 DIHED = 1377.1491 VDWAALS = 3743.3668 EEL = -27614.5575 HBOND = 0.0000 1-4 VDW = 434.1347 1-4 EEL = 8017.8819 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -1.0764E+04 1.0025E+00 2.1979E+01 CG 2238 BOND = 1867.3244 ANGLE = 412.1980 DIHED = 1377.9903 VDWAALS = 3748.7015 EEL = -26619.4337 HBOND = 0.0000 1-4 VDW = 434.0778 1-4 EEL = 8015.1783 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -1.1344E+04 9.7258E-01 1.5486E+01 CG 2238 BOND = 1868.9121 ANGLE = 410.9154 DIHED = 1377.6779 VDWAALS = 3759.4660 EEL = -27213.0937 HBOND = 0.0000 1-4 VDW = 435.4554 1-4 EEL = 8016.8346 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -1.1647E+04 9.7419E-01 1.4959E+01 CB 1334 BOND = 1868.3462 ANGLE = 411.5887 DIHED = 1377.3434 VDWAALS = 3763.1211 EEL = -27519.9295 HBOND = 0.0000 1-4 VDW = 435.8392 1-4 EEL = 8016.4867 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -1.1427E+04 9.4469E-01 1.6072E+01 CB 1334 BOND = 1869.8785 ANGLE = 410.7616 DIHED = 1377.0000 VDWAALS = 3775.5955 EEL = -27314.5475 HBOND = 0.0000 1-4 VDW = 436.1884 1-4 EEL = 8017.7450 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -1.1710E+04 9.4797E-01 1.6411E+01 CB 1334 BOND = 1872.2448 ANGLE = 410.6168 DIHED = 1377.1220 VDWAALS = 3775.7053 EEL = -27600.7083 HBOND = 0.0000 1-4 VDW = 436.6064 1-4 EEL = 8018.4112 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -1.1558E+04 9.6987E-01 1.8143E+01 CB 1334 BOND = 1874.3276 ANGLE = 410.3924 DIHED = 1377.1960 VDWAALS = 3779.3597 EEL = -27455.9242 HBOND = 0.0000 1-4 VDW = 437.0158 1-4 EEL = 8019.4477 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5100 -1.0330E+04 9.8717E-01 1.8970E+01 CB 1334 BOND = 1876.4325 ANGLE = 410.5281 DIHED = 1377.3211 VDWAALS = 3776.9148 EEL = -26227.5665 HBOND = 0.0000 1-4 VDW = 436.4706 1-4 EEL = 8019.6041 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5200 -1.0440E+04 1.0477E+00 2.4528E+01 CG 1840 BOND = 1878.5045 ANGLE = 411.7369 DIHED = 1377.6890 VDWAALS = 3784.0114 EEL = -26347.4083 HBOND = 0.0000 1-4 VDW = 436.4372 1-4 EEL = 8019.3627 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5300 -1.0155E+04 1.0501E+00 2.4400E+01 CG 1840 BOND = 1878.1756 ANGLE = 411.6525 DIHED = 1378.4581 VDWAALS = 3785.2510 EEL = -26063.4251 HBOND = 0.0000 1-4 VDW = 435.7306 1-4 EEL = 8019.4891 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5400 -1.0619E+04 1.0608E+00 2.5594E+01 CG 1840 BOND = 1878.9150 ANGLE = 411.3382 DIHED = 1378.4373 VDWAALS = 3781.8559 EEL = -26524.7813 HBOND = 0.0000 1-4 VDW = 435.8609 1-4 EEL = 8019.7766 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5500 -1.1427E+04 1.0341E+00 2.3377E+01 CG 1840 BOND = 1876.0978 ANGLE = 411.1077 DIHED = 1378.3381 VDWAALS = 3777.2236 EEL = -27325.5366 HBOND = 0.0000 1-4 VDW = 436.0963 1-4 EEL = 8019.8725 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5600 -1.0732E+04 9.9711E-01 2.1750E+01 CG 1840 BOND = 1877.8809 ANGLE = 410.4667 DIHED = 1378.4751 VDWAALS = 3780.4288 EEL = -26636.9336 HBOND = 0.0000 1-4 VDW = 436.4556 1-4 EEL = 8020.8681 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5700 -1.0930E+04 1.0176E+00 2.3708E+01 CG 1840 BOND = 1879.0303 ANGLE = 410.3000 DIHED = 1378.9699 VDWAALS = 3784.4318 EEL = -26842.1019 HBOND = 0.0000 1-4 VDW = 436.8439 1-4 EEL = 8022.0648 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5800 -1.0829E+04 9.8101E-01 1.8214E+01 CB 1334 BOND = 1881.1738 ANGLE = 410.2639 DIHED = 1378.9644 VDWAALS = 3790.3944 EEL = -26750.1324 HBOND = 0.0000 1-4 VDW = 437.4678 1-4 EEL = 8023.3270 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 5900 -1.0818E+04 9.7588E-01 2.2317E+01 CG 1840 BOND = 1882.4481 ANGLE = 410.4236 DIHED = 1379.0788 VDWAALS = 3796.8982 EEL = -26746.6103 HBOND = 0.0000 1-4 VDW = 437.2279 1-4 EEL = 8022.5556 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6000 -1.0389E+04 9.8722E-01 2.5508E+01 CG 1840 BOND = 1884.9987 ANGLE = 409.7848 DIHED = 1379.8630 VDWAALS = 3802.1748 EEL = -26326.6768 HBOND = 0.0000 1-4 VDW = 437.8048 1-4 EEL = 8022.7976 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6100 -1.0284E+04 1.0259E+00 3.0877E+01 CG 1840 BOND = 1887.8162 ANGLE = 410.6039 DIHED = 1379.1395 VDWAALS = 3806.9675 EEL = -26228.5298 HBOND = 0.0000 1-4 VDW = 437.5414 1-4 EEL = 8021.9908 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6200 -1.0132E+04 1.0309E+00 3.0292E+01 CG 1840 BOND = 1890.5386 ANGLE = 410.2082 DIHED = 1378.9183 VDWAALS = 3808.6745 EEL = -26079.9116 HBOND = 0.0000 1-4 VDW = 438.0571 1-4 EEL = 8021.7025 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6300 -9.8271E+03 1.0510E+00 3.4271E+01 CG 2238 BOND = 1891.1473 ANGLE = 409.7295 DIHED = 1378.3542 VDWAALS = 3801.2563 EEL = -25768.8859 HBOND = 0.0000 1-4 VDW = 438.8312 1-4 EEL = 8022.4805 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6400 -9.9497E+03 1.0924E+00 4.1610E+01 CG 2238 BOND = 1896.3206 ANGLE = 410.3689 DIHED = 1378.4028 VDWAALS = 3801.1481 EEL = -25897.2742 HBOND = 0.0000 1-4 VDW = 438.5591 1-4 EEL = 8022.7854 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6500 -9.7990E+03 1.1134E+00 4.1363E+01 CG 2238 BOND = 1899.2467 ANGLE = 411.0441 DIHED = 1378.0532 VDWAALS = 3810.4756 EEL = -25760.4726 HBOND = 0.0000 1-4 VDW = 439.0087 1-4 EEL = 8023.6488 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6600 -1.0045E+04 1.1242E+00 3.3271E+01 CG 469 BOND = 1903.6462 ANGLE = 410.4217 DIHED = 1377.5048 VDWAALS = 3811.6272 EEL = -26012.4664 HBOND = 0.0000 1-4 VDW = 439.2797 1-4 EEL = 8024.7081 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6700 -1.0045E+04 9.9756E-01 1.7907E+01 CG 2068 BOND = 1897.4279 ANGLE = 409.9803 DIHED = 1376.4765 VDWAALS = 3814.4223 EEL = -26006.9931 HBOND = 0.0000 1-4 VDW = 439.1115 1-4 EEL = 8024.8120 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6800 -1.0946E+04 1.0225E+00 2.0625E+01 CG 2068 BOND = 1901.5623 ANGLE = 409.9154 DIHED = 1376.5267 VDWAALS = 3817.0039 EEL = -26913.1829 HBOND = 0.0000 1-4 VDW = 438.7978 1-4 EEL = 8023.8727 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 6900 -1.0433E+04 1.0398E+00 2.1911E+01 CG 2068 BOND = 1902.3395 ANGLE = 409.9102 DIHED = 1375.8800 VDWAALS = 3823.8517 EEL = -26409.5662 HBOND = 0.0000 1-4 VDW = 439.2949 1-4 EEL = 8025.1950 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7000 -1.1374E+04 1.0446E+00 2.3942E+01 CG 2068 BOND = 1902.9285 ANGLE = 409.9843 DIHED = 1375.9814 VDWAALS = 3824.4379 EEL = -27348.4081 HBOND = 0.0000 1-4 VDW = 438.5514 1-4 EEL = 8022.7939 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7100 -1.1433E+04 1.0247E+00 2.4227E+01 CD 1039 BOND = 1905.3504 ANGLE = 410.1632 DIHED = 1376.2636 VDWAALS = 3836.4856 EEL = -27421.6432 HBOND = 0.0000 1-4 VDW = 438.6321 1-4 EEL = 8021.6920 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7200 -1.1223E+04 1.0012E+00 2.4805E+01 CD 1039 BOND = 1904.4268 ANGLE = 409.3180 DIHED = 1376.7671 VDWAALS = 3835.1668 EEL = -27209.8987 HBOND = 0.0000 1-4 VDW = 438.5426 1-4 EEL = 8022.4410 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7300 -1.1847E+04 9.7959E-01 2.1525E+01 CD 1039 BOND = 1903.8547 ANGLE = 409.7942 DIHED = 1376.6341 VDWAALS = 3837.6944 EEL = -27834.5025 HBOND = 0.0000 1-4 VDW = 438.1316 1-4 EEL = 8021.6750 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7400 -1.1589E+04 9.5285E-01 1.7777E+01 CD 1039 BOND = 1902.8689 ANGLE = 409.9734 DIHED = 1376.4588 VDWAALS = 3836.8930 EEL = -27574.8875 HBOND = 0.0000 1-4 VDW = 438.2238 1-4 EEL = 8021.5776 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7500 -1.2104E+04 9.6031E-01 1.7305E+01 CD 1039 BOND = 1904.3145 ANGLE = 410.5067 DIHED = 1376.0368 VDWAALS = 3845.3258 EEL = -28100.3543 HBOND = 0.0000 1-4 VDW = 438.4783 1-4 EEL = 8021.4692 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7600 -1.0984E+04 9.4904E-01 1.4630E+01 CD 1039 BOND = 1903.8909 ANGLE = 410.3449 DIHED = 1375.8159 VDWAALS = 3845.6676 EEL = -26978.0073 HBOND = 0.0000 1-4 VDW = 438.4616 1-4 EEL = 8020.3081 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7700 -1.0109E+04 9.5417E-01 1.8019E+01 CD 1039 BOND = 1908.4270 ANGLE = 410.2886 DIHED = 1375.8733 VDWAALS = 3858.6758 EEL = -26119.3245 HBOND = 0.0000 1-4 VDW = 437.7429 1-4 EEL = 8019.4139 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7800 -1.0850E+04 9.8700E-01 2.1243E+01 CD 1039 BOND = 1908.1328 ANGLE = 410.3357 DIHED = 1375.4823 VDWAALS = 3860.3976 EEL = -26861.6618 HBOND = 0.0000 1-4 VDW = 438.3764 1-4 EEL = 8019.2556 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 7900 -1.0069E+04 1.0088E+00 2.3646E+01 CD 1039 BOND = 1910.6119 ANGLE = 411.0511 DIHED = 1375.7802 VDWAALS = 3863.0922 EEL = -26086.5978 HBOND = 0.0000 1-4 VDW = 438.2339 1-4 EEL = 8019.2451 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8000 -1.1134E+04 1.0392E+00 3.0136E+01 CD 1039 BOND = 1911.8470 ANGLE = 410.9042 DIHED = 1375.8271 VDWAALS = 3862.9187 EEL = -27153.8898 HBOND = 0.0000 1-4 VDW = 438.6236 1-4 EEL = 8020.0655 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8100 -1.0816E+04 1.0631E+00 3.8436E+01 CD 1039 BOND = 1913.3184 ANGLE = 412.1062 DIHED = 1375.7528 VDWAALS = 3862.3446 EEL = -26838.7278 HBOND = 0.0000 1-4 VDW = 438.2593 1-4 EEL = 8020.5004 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8200 -1.0665E+04 1.1133E+00 3.3048E+01 CD 1039 BOND = 1916.5365 ANGLE = 412.4108 DIHED = 1375.4300 VDWAALS = 3862.8459 EEL = -26690.3068 HBOND = 0.0000 1-4 VDW = 438.1177 1-4 EEL = 8019.5639 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8300 -1.0911E+04 1.0622E+00 2.2170E+01 O 1043 BOND = 1917.1662 ANGLE = 413.1070 DIHED = 1375.3367 VDWAALS = 3865.1168 EEL = -26939.1344 HBOND = 0.0000 1-4 VDW = 437.9214 1-4 EEL = 8019.8990 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8400 -1.1130E+04 1.0011E+00 1.7831E+01 O 1043 BOND = 1912.9019 ANGLE = 412.3818 DIHED = 1375.7226 VDWAALS = 3871.7783 EEL = -27160.8372 HBOND = 0.0000 1-4 VDW = 437.7992 1-4 EEL = 8020.1637 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8500 -1.0985E+04 9.7345E-01 1.8055E+01 CD 1039 BOND = 1913.5577 ANGLE = 412.8413 DIHED = 1375.3819 VDWAALS = 3873.5483 EEL = -27018.4339 HBOND = 0.0000 1-4 VDW = 437.8797 1-4 EEL = 8020.4943 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8600 -1.1885E+04 9.7673E-01 1.8359E+01 CD 1039 BOND = 1914.2366 ANGLE = 412.6237 DIHED = 1375.3715 VDWAALS = 3879.1688 EEL = -27925.5539 HBOND = 0.0000 1-4 VDW = 438.0506 1-4 EEL = 8021.4114 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8700 -1.1445E+04 9.4429E-01 1.7868E+01 CD 1039 BOND = 1913.7776 ANGLE = 412.7712 DIHED = 1374.8198 VDWAALS = 3889.4100 EEL = -27494.1080 HBOND = 0.0000 1-4 VDW = 437.6003 1-4 EEL = 8020.9884 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8800 -1.0685E+04 9.4512E-01 1.6126E+01 CD 1039 BOND = 1913.6753 ANGLE = 412.5965 DIHED = 1375.4103 VDWAALS = 3886.7749 EEL = -26731.1145 HBOND = 0.0000 1-4 VDW = 437.2880 1-4 EEL = 8020.6228 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 8900 -1.1246E+04 9.5506E-01 1.5639E+01 CD 1039 BOND = 1913.5846 ANGLE = 412.4199 DIHED = 1375.2895 VDWAALS = 3890.6563 EEL = -27298.0325 HBOND = 0.0000 1-4 VDW = 437.5178 1-4 EEL = 8022.3394 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9000 -1.1161E+04 9.4988E-01 1.1954E+01 CD 1039 BOND = 1912.4110 ANGLE = 412.7164 DIHED = 1375.4418 VDWAALS = 3889.4857 EEL = -27211.0322 HBOND = 0.0000 1-4 VDW = 437.4191 1-4 EEL = 8022.0978 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9100 -1.1245E+04 9.6659E-01 1.1909E+01 HB2 688 BOND = 1913.3771 ANGLE = 412.7355 DIHED = 1375.7209 VDWAALS = 3894.0440 EEL = -27300.8540 HBOND = 0.0000 1-4 VDW = 437.7795 1-4 EEL = 8022.1386 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9200 -1.1768E+04 9.6774E-01 1.3353E+01 NE2 1912 BOND = 1915.6677 ANGLE = 412.7148 DIHED = 1375.9390 VDWAALS = 3900.2814 EEL = -27833.3427 HBOND = 0.0000 1-4 VDW = 437.3134 1-4 EEL = 8023.0497 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9300 -1.1894E+04 9.4003E-01 1.4348E+01 NE2 1912 BOND = 1913.7624 ANGLE = 412.0261 DIHED = 1376.0560 VDWAALS = 3904.6743 EEL = -27960.8952 HBOND = 0.0000 1-4 VDW = 437.3333 1-4 EEL = 8023.0842 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9400 -1.1358E+04 9.7298E-01 1.3588E+01 CD 1694 BOND = 1917.9158 ANGLE = 412.1785 DIHED = 1376.1173 VDWAALS = 3910.3584 EEL = -27435.7564 HBOND = 0.0000 1-4 VDW = 437.2650 1-4 EEL = 8023.6123 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9500 -1.1623E+04 9.8338E-01 1.3128E+01 CD 1694 BOND = 1919.3832 ANGLE = 412.4547 DIHED = 1376.9038 VDWAALS = 3917.7266 EEL = -27709.1423 HBOND = 0.0000 1-4 VDW = 436.7725 1-4 EEL = 8022.9943 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9600 -1.2555E+04 9.5549E-01 1.2623E+01 HB2 688 BOND = 1918.8234 ANGLE = 412.5101 DIHED = 1377.0657 VDWAALS = 3920.3045 EEL = -28644.7354 HBOND = 0.0000 1-4 VDW = 437.4175 1-4 EEL = 8023.7006 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9700 -1.1917E+04 9.7122E-01 1.3131E+01 HB2 688 BOND = 1921.0433 ANGLE = 412.4722 DIHED = 1377.2261 VDWAALS = 3924.2883 EEL = -28014.1574 HBOND = 0.0000 1-4 VDW = 437.5280 1-4 EEL = 8024.1389 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9800 -1.2343E+04 9.8342E-01 1.3735E+01 HB2 688 BOND = 1921.4383 ANGLE = 412.9214 DIHED = 1377.2384 VDWAALS = 3923.3165 EEL = -28441.2257 HBOND = 0.0000 1-4 VDW = 437.7113 1-4 EEL = 8025.4145 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 9900 -1.2303E+04 9.7385E-01 1.4963E+01 CG 1840 BOND = 1921.3468 ANGLE = 413.6287 DIHED = 1377.5606 VDWAALS = 3922.8837 EEL = -28401.6201 HBOND = 0.0000 1-4 VDW = 437.5968 1-4 EEL = 8025.6585 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10000 -1.2377E+04 9.6156E-01 1.4487E+01 CG 1840 BOND = 1923.5159 ANGLE = 413.1403 DIHED = 1377.2311 VDWAALS = 3925.2648 EEL = -28479.5356 HBOND = 0.0000 1-4 VDW = 437.7398 1-4 EEL = 8025.3358 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10100 -1.2286E+04 9.5512E-01 1.3942E+01 HB2 688 BOND = 1923.7814 ANGLE = 414.5356 DIHED = 1377.5052 VDWAALS = 3930.5581 EEL = -28394.3123 HBOND = 0.0000 1-4 VDW = 437.2578 1-4 EEL = 8024.4790 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10200 -1.2289E+04 9.6293E-01 1.4544E+01 HB2 688 BOND = 1923.4576 ANGLE = 415.0294 DIHED = 1377.7822 VDWAALS = 3936.7498 EEL = -28403.1584 HBOND = 0.0000 1-4 VDW = 437.3852 1-4 EEL = 8023.7852 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10300 -1.2990E+04 9.7164E-01 1.5296E+01 HB2 688 BOND = 1925.2502 ANGLE = 415.0638 DIHED = 1378.3814 VDWAALS = 3939.1548 EEL = -29109.7863 HBOND = 0.0000 1-4 VDW = 437.6451 1-4 EEL = 8024.5563 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10400 -1.2661E+04 9.7491E-01 1.5401E+01 HB2 688 BOND = 1927.1070 ANGLE = 414.8072 DIHED = 1378.8713 VDWAALS = 3943.5884 EEL = -28788.0843 HBOND = 0.0000 1-4 VDW = 437.9351 1-4 EEL = 8024.6907 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10500 -1.2294E+04 9.6071E-01 1.5463E+01 HB2 688 BOND = 1927.1924 ANGLE = 414.5953 DIHED = 1379.4619 VDWAALS = 3944.7050 EEL = -28422.9177 HBOND = 0.0000 1-4 VDW = 437.8152 1-4 EEL = 8025.0096 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10600 -1.2533E+04 9.6974E-01 1.6592E+01 HB2 688 BOND = 1928.3144 ANGLE = 415.1407 DIHED = 1380.2465 VDWAALS = 3952.0736 EEL = -28670.3374 HBOND = 0.0000 1-4 VDW = 437.9174 1-4 EEL = 8024.0395 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10700 -1.2012E+04 9.4244E-01 1.6563E+01 HB2 688 BOND = 1927.8920 ANGLE = 414.4359 DIHED = 1379.7955 VDWAALS = 3955.1881 EEL = -28152.4532 HBOND = 0.0000 1-4 VDW = 438.4476 1-4 EEL = 8024.9811 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10800 -1.2326E+04 9.3828E-01 1.6987E+01 HB2 688 BOND = 1928.9448 ANGLE = 414.1566 DIHED = 1380.4394 VDWAALS = 3954.1948 EEL = -28464.9856 HBOND = 0.0000 1-4 VDW = 438.2368 1-4 EEL = 8023.2118 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 10900 -1.1161E+04 9.5206E-01 1.6630E+01 HB2 688 BOND = 1929.0837 ANGLE = 414.3007 DIHED = 1380.3579 VDWAALS = 3952.2473 EEL = -27299.1484 HBOND = 0.0000 1-4 VDW = 438.4947 1-4 EEL = 8023.3005 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11000 -1.1245E+04 9.5403E-01 1.7200E+01 CG 1840 BOND = 1931.2304 ANGLE = 414.3031 DIHED = 1380.1048 VDWAALS = 3954.9180 EEL = -27388.8208 HBOND = 0.0000 1-4 VDW = 438.9678 1-4 EEL = 8023.9339 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11100 -1.0789E+04 9.6561E-01 2.0050E+01 CG 1840 BOND = 1930.4593 ANGLE = 414.9064 DIHED = 1379.8603 VDWAALS = 3950.3057 EEL = -26925.8274 HBOND = 0.0000 1-4 VDW = 438.6212 1-4 EEL = 8022.6185 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11200 -1.1409E+04 9.8959E-01 1.9701E+01 CG 469 BOND = 1930.9973 ANGLE = 414.9598 DIHED = 1379.7162 VDWAALS = 3956.0198 EEL = -27553.4004 HBOND = 0.0000 1-4 VDW = 438.5542 1-4 EEL = 8024.4987 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11300 -1.0923E+04 9.7378E-01 2.2561E+01 CG 469 BOND = 1930.9882 ANGLE = 414.1119 DIHED = 1379.9607 VDWAALS = 3962.4571 EEL = -27072.4205 HBOND = 0.0000 1-4 VDW = 438.4119 1-4 EEL = 8023.2859 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11400 -1.0874E+04 9.8940E-01 2.8723E+01 CG 469 BOND = 1929.7871 ANGLE = 415.1864 DIHED = 1380.1183 VDWAALS = 3966.6221 EEL = -27027.5286 HBOND = 0.0000 1-4 VDW = 438.1767 1-4 EEL = 8023.7129 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11500 -1.1271E+04 1.0099E+00 3.3654E+01 CG 469 BOND = 1931.9081 ANGLE = 414.8241 DIHED = 1380.2579 VDWAALS = 3965.7818 EEL = -27427.0062 HBOND = 0.0000 1-4 VDW = 438.4216 1-4 EEL = 8024.7020 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11600 -1.0521E+04 1.0938E+00 4.3603E+01 CG 500 BOND = 1936.2299 ANGLE = 415.8522 DIHED = 1380.3472 VDWAALS = 3973.3505 EEL = -26688.8323 HBOND = 0.0000 1-4 VDW = 438.4359 1-4 EEL = 8023.9009 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11700 -1.0536E+04 1.0319E+00 2.7367E+01 OE2 1041 BOND = 1933.7255 ANGLE = 416.1322 DIHED = 1380.4793 VDWAALS = 3962.8859 EEL = -26692.4453 HBOND = 0.0000 1-4 VDW = 438.6726 1-4 EEL = 8024.3587 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11800 -1.0182E+04 9.8937E-01 2.3458E+01 OE2 1041 BOND = 1932.2668 ANGLE = 415.4988 DIHED = 1380.6944 VDWAALS = 3965.6063 EEL = -26340.3470 HBOND = 0.0000 1-4 VDW = 438.8756 1-4 EEL = 8024.9087 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 11900 -1.0412E+04 9.9759E-01 1.9462E+01 O 1043 BOND = 1931.8334 ANGLE = 415.7979 DIHED = 1381.1109 VDWAALS = 3961.6743 EEL = -26566.2864 HBOND = 0.0000 1-4 VDW = 438.9984 1-4 EEL = 8025.2520 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP ENERGY RMS GMAX NAME NUMBER 12000 -1.0560E+04 9.6550E-01 1.7346E+01 Na+ 2250 BOND = 1931.3757 ANGLE = 415.4297 DIHED = 1381.0767 VDWAALS = 3960.1895 EEL = -26712.3628 HBOND = 0.0000 1-4 VDW = 439.0129 1-4 EEL = 8025.2261 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 12000 -1.0560E+04 9.6550E-01 1.7346E+01 Na+ 2250 BOND = 1931.3757 ANGLE = 415.4297 DIHED = 1381.0767 VDWAALS = 3960.1895 EEL = -26712.3628 HBOND = 0.0000 1-4 VDW = 439.0129 1-4 EEL = 8025.2261 RESTRAINT = 0.0000 NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== ------------------------------------------------------------------------------ Final Restraint Analysis for coords: MNK.sytem.rst Restraints, deviations, and energy contributions: pencut = 0.10 ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ | RMS deviation from ideal bonds : 0.0205 | RMS deviation from ideal angles: 2.781 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 105.70 (100.0% of List ) | Other 0.04 ( 0.03% of List ) | List time 105.73 ( 4.18% of Nonbo) | Short_ene time 2417.22 (100.0% of Direc) | Other 2.29 ( 0.09% of Direc) | Direct Ewald time 2419.51 (99.76% of Ewald) | Force Adjust 5.57 ( 0.23% of Ewald) | Ewald time 2425.22 (95.82% of Nonbo) | Nonbond force 2531.07 (98.49% of Force) | Bond/Angle/Dihedral 38.30 ( 1.49% of Force) | Other 0.56 ( 0.02% of Force) | Force time 2569.92 (100.0% of Runmd) | Runmd Time 2569.92 (99.80% of Total) | Other 5.13 ( 0.20% of Total) | Total time 2575.07 (100.0% of ALL ) | Highest rstack allocated: 3750 | Highest istack allocated: 750 | Job began at 08:12:45.801 on 09/22/2007 | Setup done at 08:12:45.934 on 09/22/2007 | Run done at 08:55:40.876 on 09/22/2007 | wallclock() was called 276970 times