------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 06/25/2009 at 06:55:52 [-O]verwriting output File Assignments: | MDIN: min.sander.in | MDOUT: ligand-min.sander.out |INPCRD: ligand.crd | PARM: ligand.prmtop |RESTRT: ligand-minimized.crd | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Minimization &cntrl imin = 1, maxcyc = 500, ncyc = 50, ntb = 0, igb=2, cut=999.0, rgbmax=999.0, ntpr = 1, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 06/25/09 Time = 06:55:51 NATOM = 18 NTYPES = 4 NBONH = 10 MBONA = 8 NTHETH = 20 MTHETA = 10 NPHIH = 30 MPHIA = 12 NHPARM = 0 NPARM = 0 NNB = 85 NRES = 1 NBONA = 8 NTHETA = 10 NPHIA = 12 NUMBND = 4 NUMANG = 5 NPTRA = 3 NATYP = 4 NPHB = 0 IFBOX = 0 NMXRS = 18 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are H(N)-modified Bondi radii (mbondi2) | Memory Use Allocated | Real 1303 | Hollerith 111 | Integer 20774 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 91 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- TMP General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 2, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 0.80000 gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 rdt = 0.00000, rgbmax = 999.00000 alpb = 0 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 500, ncyc = 50, ntmin = 1 dx0 = 0.01000, drms = 0.00010 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- TMP begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP ENERGY RMS GMAX NAME NUMBER 1 -2.6516E+00 9.1794E+00 2.4666E+01 C2 2 BOND = 1.5003 ANGLE = 0.1617 DIHED = 0.0000 VDWAALS = -0.4271 EEL = 3.4380 EGB = -3.7176 1-4 VDW = 4.5686 1-4 EEL = -8.1755 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2 -3.3196E+00 6.0606E+00 1.5148E+01 C2 2 BOND = 0.7747 ANGLE = 0.1474 DIHED = 0.0000 VDWAALS = -0.4303 EEL = 3.4216 EGB = -3.7554 1-4 VDW = 4.6839 1-4 EEL = -8.1616 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3 -3.7800E+00 2.9546E+00 7.0216E+00 H1 9 BOND = 0.2464 ANGLE = 0.1346 DIHED = 0.0000 VDWAALS = -0.4354 EEL = 3.4025 EGB = -3.8016 1-4 VDW = 4.8205 1-4 EEL = -8.1471 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4 -3.9919E+00 1.8296E+00 4.2585E+00 C2 2 BOND = 0.0507 ANGLE = 0.0921 DIHED = 0.0000 VDWAALS = -0.4455 EEL = 3.3836 EGB = -3.8514 1-4 VDW = 4.9143 1-4 EEL = -8.1358 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5 -4.0790E+00 2.5067E+00 5.6579E+00 C1 1 BOND = 0.2514 ANGLE = 0.0423 DIHED = 0.0000 VDWAALS = -0.4583 EEL = 3.3872 EGB = -3.8399 1-4 VDW = 4.6685 1-4 EEL = -8.1302 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6 -3.9493E+00 4.5843E+00 1.1167E+01 C1 1 BOND = 0.1683 ANGLE = 0.0649 DIHED = 0.0001 VDWAALS = -0.4679 EEL = 3.3599 EGB = -3.9084 1-4 VDW = 4.9458 1-4 EEL = -8.1119 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7 -4.1947E+00 1.1869E+00 3.2817E+00 C2 2 BOND = 0.0904 ANGLE = 0.0403 DIHED = 0.0001 VDWAALS = -0.4688 EEL = 3.3670 EGB = -3.8855 1-4 VDW = 4.7728 1-4 EEL = -8.1109 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8 -4.1387E+00 3.0290E+00 7.1290E+00 C6 6 BOND = 0.2928 ANGLE = 0.0616 DIHED = 0.0001 VDWAALS = -0.4748 EEL = 3.3778 EGB = -3.8597 1-4 VDW = 4.5825 1-4 EEL = -8.1190 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 9 -4.2361E+00 8.7567E-01 1.7396E+00 C3 3 BOND = 0.1705 ANGLE = 0.0429 DIHED = 0.0001 VDWAALS = -0.4762 EEL = 3.3678 EGB = -3.8789 1-4 VDW = 4.6440 1-4 EEL = -8.1063 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 10 -4.2313E+00 1.5692E+00 4.0063E+00 C7 7 BOND = 0.1198 ANGLE = 0.0506 DIHED = 0.0002 VDWAALS = -0.4808 EEL = 3.3578 EGB = -3.9023 1-4 VDW = 4.7225 1-4 EEL = -8.0991 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 11 -4.2610E+00 5.1350E-01 1.1322E+00 H4 12 BOND = 0.1442 ANGLE = 0.0462 DIHED = 0.0002 VDWAALS = -0.4815 EEL = 3.3598 EGB = -3.8946 1-4 VDW = 4.6624 1-4 EEL = -8.0978 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 12 -4.2665E+00 9.4060E-01 2.1362E+00 C5 5 BOND = 0.1771 ANGLE = 0.0551 DIHED = 0.0002 VDWAALS = -0.4844 EEL = 3.3617 EGB = -3.8886 1-4 VDW = 4.6114 1-4 EEL = -8.0991 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 13 -4.2591E+00 1.6033E+00 4.1082E+00 C5 5 BOND = 0.1778 ANGLE = 0.0474 DIHED = 0.0002 VDWAALS = -0.4865 EEL = 3.3534 EGB = -3.9025 1-4 VDW = 4.6376 1-4 EEL = -8.0866 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 14 -4.2812E+00 4.1052E-01 9.3434E-01 H10 18 BOND = 0.1609 ANGLE = 0.0508 DIHED = 0.0002 VDWAALS = -0.4869 EEL = 3.3560 EGB = -3.8986 1-4 VDW = 4.6280 1-4 EEL = -8.0915 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 15 -4.2859E+00 6.4831E-01 1.4284E+00 C3 3 BOND = 0.1814 ANGLE = 0.0571 DIHED = 0.0003 VDWAALS = -0.4889 EEL = 3.3572 EGB = -3.8948 1-4 VDW = 4.5944 1-4 EEL = -8.0926 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 16 -4.2835E+00 1.1297E+00 2.9036E+00 C5 5 BOND = 0.1797 ANGLE = 0.0519 DIHED = 0.0003 VDWAALS = -0.4905 EEL = 3.3515 EGB = -3.9039 1-4 VDW = 4.6114 1-4 EEL = -8.0838 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 17 -4.2947E+00 3.2542E-01 7.8855E-01 H10 18 BOND = 0.1723 ANGLE = 0.0549 DIHED = 0.0003 VDWAALS = -0.4908 EEL = 3.3533 EGB = -3.9012 1-4 VDW = 4.6038 1-4 EEL = -8.0873 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 18 -4.2988E+00 4.0484E-01 7.8613E-01 C6 6 BOND = 0.1857 ANGLE = 0.0590 DIHED = 0.0003 VDWAALS = -0.4923 EEL = 3.3539 EGB = -3.8990 1-4 VDW = 4.5811 1-4 EEL = -8.0876 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 19 -4.2997E+00 7.2042E-01 1.8255E+00 C5 5 BOND = 0.1817 ANGLE = 0.0563 DIHED = 0.0004 VDWAALS = -0.4937 EEL = 3.3500 EGB = -3.9052 1-4 VDW = 4.5926 1-4 EEL = -8.0818 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 20 -4.2989E+00 9.6345E-01 2.3753E+00 C5 5 BOND = 0.1905 ANGLE = 0.0652 DIHED = 0.0004 VDWAALS = -0.4944 EEL = 3.3532 EGB = -3.9000 1-4 VDW = 4.5738 1-4 EEL = -8.0876 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 21 -4.3070E+00 2.4734E-01 5.9876E-01 H10 18 BOND = 0.1879 ANGLE = 0.0607 DIHED = 0.0004 VDWAALS = -0.4947 EEL = 3.3514 EGB = -3.9022 1-4 VDW = 4.5736 1-4 EEL = -8.0839 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 22 -4.3101E+00 3.1889E-01 6.5804E-01 C5 5 BOND = 0.1873 ANGLE = 0.0608 DIHED = 0.0004 VDWAALS = -0.4960 EEL = 3.3494 EGB = -3.9051 1-4 VDW = 4.5741 1-4 EEL = -8.0811 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 23 -4.3099E+00 6.7845E-01 1.6894E+00 C3 3 BOND = 0.1980 ANGLE = 0.0667 DIHED = 0.0004 VDWAALS = -0.4971 EEL = 3.3509 EGB = -3.9022 1-4 VDW = 4.5569 1-4 EEL = -8.0836 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 24 -4.3140E+00 2.1139E-01 4.9374E-01 H10 18 BOND = 0.1953 ANGLE = 0.0643 DIHED = 0.0004 VDWAALS = -0.4973 EEL = 3.3495 EGB = -3.9041 1-4 VDW = 4.5589 1-4 EEL = -8.0810 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 25 -4.3161E+00 2.2437E-01 5.0468E-01 H10 18 BOND = 0.1928 ANGLE = 0.0644 DIHED = 0.0005 VDWAALS = -0.4982 EEL = 3.3482 EGB = -3.9063 1-4 VDW = 4.5618 1-4 EEL = -8.0792 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 26 -4.3176E+00 3.3919E-01 7.4471E-01 C3 3 BOND = 0.2029 ANGLE = 0.0681 DIHED = 0.0005 VDWAALS = -0.4991 EEL = 3.3489 EGB = -3.9044 1-4 VDW = 4.5456 1-4 EEL = -8.0801 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 27 -4.3172E+00 5.8760E-01 1.5290E+00 C5 5 BOND = 0.1984 ANGLE = 0.0663 DIHED = 0.0005 VDWAALS = -0.4999 EEL = 3.3461 EGB = -3.9088 1-4 VDW = 4.5559 1-4 EEL = -8.0757 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 28 -4.3203E+00 1.7800E-01 4.3369E-01 H10 18 BOND = 0.1983 ANGLE = 0.0674 DIHED = 0.0005 VDWAALS = -0.5000 EEL = 3.3471 EGB = -3.9073 1-4 VDW = 4.5513 1-4 EEL = -8.0776 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 29 -4.3216E+00 1.9895E-01 4.2179E-01 C6 6 BOND = 0.2055 ANGLE = 0.0699 DIHED = 0.0005 VDWAALS = -0.5007 EEL = 3.3474 EGB = -3.9062 1-4 VDW = 4.5396 1-4 EEL = -8.0777 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 30 -4.3224E+00 3.0974E-01 7.2769E-01 C5 5 BOND = 0.2007 ANGLE = 0.0692 DIHED = 0.0006 VDWAALS = -0.5014 EEL = 3.3456 EGB = -3.9093 1-4 VDW = 4.5476 1-4 EEL = -8.0753 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 31 -4.3221E+00 4.9229E-01 1.2415E+00 C3 3 BOND = 0.2112 ANGLE = 0.0732 DIHED = 0.0006 VDWAALS = -0.5019 EEL = 3.3474 EGB = -3.9060 1-4 VDW = 4.5314 1-4 EEL = -8.0780 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 32 -4.3243E+00 1.4583E-01 3.1903E-01 H10 18 BOND = 0.2082 ANGLE = 0.0720 DIHED = 0.0006 VDWAALS = -0.5021 EEL = 3.3463 EGB = -3.9076 1-4 VDW = 4.5342 1-4 EEL = -8.0760 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 33 -4.3253E+00 1.6362E-01 3.4466E-01 H10 18 BOND = 0.2053 ANGLE = 0.0720 DIHED = 0.0006 VDWAALS = -0.5027 EEL = 3.3453 EGB = -3.9094 1-4 VDW = 4.5384 1-4 EEL = -8.0749 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 34 -4.3259E+00 2.3202E-01 5.6342E-01 C6 6 BOND = 0.2152 ANGLE = 0.0751 DIHED = 0.0006 VDWAALS = -0.5032 EEL = 3.3460 EGB = -3.9075 1-4 VDW = 4.5232 1-4 EEL = -8.0754 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 35 -4.3260E+00 3.2726E-01 7.3913E-01 C2 2 BOND = 0.2058 ANGLE = 0.0731 DIHED = 0.0006 VDWAALS = -0.5038 EEL = 3.3440 EGB = -3.9114 1-4 VDW = 4.5385 1-4 EEL = -8.0730 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 36 -4.3258E+00 4.5444E-01 1.1603E+00 C5 5 BOND = 0.2196 ANGLE = 0.0774 DIHED = 0.0007 VDWAALS = -0.5041 EEL = 3.3461 EGB = -3.9072 1-4 VDW = 4.5176 1-4 EEL = -8.0758 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 37 -4.3278E+00 1.2748E-01 2.7141E-01 C8 8 BOND = 0.2147 ANGLE = 0.0762 DIHED = 0.0007 VDWAALS = -0.5042 EEL = 3.3449 EGB = -3.9091 1-4 VDW = 4.5229 1-4 EEL = -8.0739 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 38 -4.3281E+00 2.2447E-01 6.3174E-01 C7 7 BOND = 0.2104 ANGLE = 0.0758 DIHED = 0.0007 VDWAALS = -0.5048 EEL = 3.3442 EGB = -3.9108 1-4 VDW = 4.5298 1-4 EEL = -8.0735 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 39 -4.3278E+00 3.6653E-01 8.8484E-01 C1 1 BOND = 0.2210 ANGLE = 0.0789 DIHED = 0.0007 VDWAALS = -0.5051 EEL = 3.3443 EGB = -3.9095 1-4 VDW = 4.5142 1-4 EEL = -8.0723 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 40 -4.3291E+00 1.0290E-01 2.1410E-01 H4 12 BOND = 0.2171 ANGLE = 0.0781 DIHED = 0.0007 VDWAALS = -0.5052 EEL = 3.3444 EGB = -3.9098 1-4 VDW = 4.5188 1-4 EEL = -8.0731 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 41 -4.3295E+00 1.2764E-01 2.7783E-01 C7 7 BOND = 0.2142 ANGLE = 0.0778 DIHED = 0.0007 VDWAALS = -0.5056 EEL = 3.3437 EGB = -3.9112 1-4 VDW = 4.5233 1-4 EEL = -8.0724 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 42 -4.3297E+00 1.8228E-01 4.0579E-01 C8 8 BOND = 0.2224 ANGLE = 0.0805 DIHED = 0.0007 VDWAALS = -0.5060 EEL = 3.3442 EGB = -3.9096 1-4 VDW = 4.5107 1-4 EEL = -8.0725 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 43 -4.3297E+00 2.3112E-01 6.2712E-01 C7 7 BOND = 0.2139 ANGLE = 0.0785 DIHED = 0.0007 VDWAALS = -0.5063 EEL = 3.3432 EGB = -3.9122 1-4 VDW = 4.5243 1-4 EEL = -8.0719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 44 -4.3296E+00 3.2095E-01 8.2807E-01 C1 1 BOND = 0.2261 ANGLE = 0.0824 DIHED = 0.0007 VDWAALS = -0.5065 EEL = 3.3438 EGB = -3.9099 1-4 VDW = 4.5053 1-4 EEL = -8.0716 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 45 -4.3306E+00 9.3441E-02 2.1937E-01 C6 6 BOND = 0.2210 ANGLE = 0.0810 DIHED = 0.0008 VDWAALS = -0.5067 EEL = 3.3437 EGB = -3.9107 1-4 VDW = 4.5123 1-4 EEL = -8.0720 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 46 -4.3307E+00 1.9495E-01 4.9238E-01 C5 5 BOND = 0.2183 ANGLE = 0.0809 DIHED = 0.0008 VDWAALS = -0.5071 EEL = 3.3427 EGB = -3.9124 1-4 VDW = 4.5168 1-4 EEL = -8.0707 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 47 -4.3305E+00 2.8267E-01 7.1928E-01 C5 5 BOND = 0.2237 ANGLE = 0.0823 DIHED = 0.0008 VDWAALS = -0.5072 EEL = 3.3438 EGB = -3.9105 1-4 VDW = 4.5090 1-4 EEL = -8.0724 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 48 -4.3312E+00 6.8954E-02 1.5410E-01 H4 12 BOND = 0.2223 ANGLE = 0.0823 DIHED = 0.0008 VDWAALS = -0.5073 EEL = 3.3433 EGB = -3.9113 1-4 VDW = 4.5102 1-4 EEL = -8.0714 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 49 -4.3314E+00 9.7638E-02 2.2840E-01 C2 2 BOND = 0.2207 ANGLE = 0.0823 DIHED = 0.0008 VDWAALS = -0.5076 EEL = 3.3427 EGB = -3.9123 1-4 VDW = 4.5127 1-4 EEL = -8.0707 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -4.3314E+00 1.7583E-01 4.2588E-01 C5 5 BOND = 0.2258 ANGLE = 0.0839 DIHED = 0.0008 VDWAALS = -0.5079 EEL = 3.3434 EGB = -3.9109 1-4 VDW = 4.5051 1-4 EEL = -8.0716 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 51 -4.3317E+00 6.1599E-02 1.3514E-01 H4 12 BOND = 0.2240 ANGLE = 0.0836 DIHED = 0.0008 VDWAALS = -0.5079 EEL = 3.3429 EGB = -3.9117 1-4 VDW = 4.5074 1-4 EEL = -8.0708 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 52 1.8185E+03 4.5219E+02 1.3697E+03 C1 1 BOND = 1589.5399 ANGLE = 107.5496 DIHED = 0.6841 VDWAALS = -0.4660 EEL = 2.4508 EGB = -7.5429 1-4 VDW = 133.4201 1-4 EEL = -7.1097 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 53 -4.3319E+00 9.5641E-02 2.5514E-01 C7 7 BOND = 0.2223 ANGLE = 0.0834 DIHED = 0.0008 VDWAALS = -0.5082 EEL = 3.3426 EGB = -3.9124 1-4 VDW = 4.5103 1-4 EEL = -8.0706 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 54 -4.3321E+00 8.7259E-02 1.9377E-01 C7 7 BOND = 0.2231 ANGLE = 0.0843 DIHED = 0.0008 VDWAALS = -0.5087 EEL = 3.3423 EGB = -3.9128 1-4 VDW = 4.5090 1-4 EEL = -8.0702 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 55 -4.3327E+00 2.0503E-01 5.2811E-01 C5 5 BOND = 0.2268 ANGLE = 0.0882 DIHED = 0.0009 VDWAALS = -0.5104 EEL = 3.3411 EGB = -3.9143 1-4 VDW = 4.5032 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 56 -4.3335E+00 2.2106E-02 5.5191E-02 H8 16 BOND = 0.2354 ANGLE = 0.0941 DIHED = 0.0010 VDWAALS = -0.5126 EEL = 3.3408 EGB = -3.9144 1-4 VDW = 4.4900 1-4 EEL = -8.0676 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 57 -4.3335E+00 2.2235E-02 5.5883E-02 H8 16 BOND = 0.2355 ANGLE = 0.0941 DIHED = 0.0010 VDWAALS = -0.5126 EEL = 3.3408 EGB = -3.9144 1-4 VDW = 4.4898 1-4 EEL = -8.0676 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 58 -4.3335E+00 2.1695E-02 5.4536E-02 H8 16 BOND = 0.2354 ANGLE = 0.0942 DIHED = 0.0010 VDWAALS = -0.5126 EEL = 3.3408 EGB = -3.9143 1-4 VDW = 4.4899 1-4 EEL = -8.0677 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 59 -4.3336E+00 2.8710E-02 6.5390E-02 C5 5 BOND = 0.2348 ANGLE = 0.0945 DIHED = 0.0010 VDWAALS = -0.5131 EEL = 3.3409 EGB = -3.9143 1-4 VDW = 4.4904 1-4 EEL = -8.0678 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 60 -4.3337E+00 7.6870E-02 2.0975E-01 C2 2 BOND = 0.2334 ANGLE = 0.0955 DIHED = 0.0009 VDWAALS = -0.5140 EEL = 3.3410 EGB = -3.9140 1-4 VDW = 4.4916 1-4 EEL = -8.0681 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 61 -4.3331E+00 2.6760E-01 7.2128E-01 C5 5 BOND = 0.2338 ANGLE = 0.0967 DIHED = 0.0009 VDWAALS = -0.5152 EEL = 3.3422 EGB = -3.9125 1-4 VDW = 4.4913 1-4 EEL = -8.0702 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 62 -4.3338E+00 1.7300E-02 4.3172E-02 C1 1 BOND = 0.2334 ANGLE = 0.0957 DIHED = 0.0009 VDWAALS = -0.5143 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4915 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 63 -4.3338E+00 1.2585E-02 3.0395E-02 H5 13 BOND = 0.2331 ANGLE = 0.0957 DIHED = 0.0009 VDWAALS = -0.5143 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4918 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 64 -4.3338E+00 1.9646E-02 7.3610E-02 C2 2 BOND = 0.2328 ANGLE = 0.0956 DIHED = 0.0009 VDWAALS = -0.5143 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4922 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 65 -4.3338E+00 1.5865E-02 3.8118E-02 C4 4 BOND = 0.2321 ANGLE = 0.0954 DIHED = 0.0009 VDWAALS = -0.5143 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4930 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 66 -4.3338E+00 2.7968E-02 8.0400E-02 C4 4 BOND = 0.2310 ANGLE = 0.0950 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3414 EGB = -3.9136 1-4 VDW = 4.4944 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 67 -4.3339E+00 2.3465E-02 7.3248E-02 C6 6 BOND = 0.2304 ANGLE = 0.0941 DIHED = 0.0009 VDWAALS = -0.5140 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4955 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 68 -4.3339E+00 1.9753E-02 5.4172E-02 C6 6 BOND = 0.2304 ANGLE = 0.0943 DIHED = 0.0009 VDWAALS = -0.5140 EEL = 3.3416 EGB = -3.9133 1-4 VDW = 4.4954 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 69 -4.3339E+00 1.7875E-02 4.1894E-02 C6 6 BOND = 0.2303 ANGLE = 0.0939 DIHED = 0.0009 VDWAALS = -0.5140 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4958 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 70 -4.3339E+00 1.6047E-02 3.5218E-02 C6 6 BOND = 0.2303 ANGLE = 0.0939 DIHED = 0.0009 VDWAALS = -0.5140 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4958 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 71 -4.3339E+00 1.1873E-02 2.9299E-02 H9 17 BOND = 0.2303 ANGLE = 0.0939 DIHED = 0.0009 VDWAALS = -0.5139 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4958 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 72 -4.3339E+00 1.5941E-02 3.9650E-02 H9 17 BOND = 0.2304 ANGLE = 0.0939 DIHED = 0.0009 VDWAALS = -0.5139 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4958 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 73 -4.3339E+00 1.7581E-02 5.8571E-02 C3 3 BOND = 0.2302 ANGLE = 0.0941 DIHED = 0.0009 VDWAALS = -0.5140 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4959 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 74 -4.3339E+00 5.5281E-02 2.2002E-01 C3 3 BOND = 0.2295 ANGLE = 0.0947 DIHED = 0.0009 VDWAALS = -0.5141 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4962 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 75 -4.3340E+00 4.8601E-02 1.8232E-01 C3 3 BOND = 0.2290 ANGLE = 0.0952 DIHED = 0.0009 VDWAALS = -0.5143 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4964 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 76 -4.3339E+00 1.2727E-01 4.6379E-01 C3 3 BOND = 0.2315 ANGLE = 0.0938 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3418 EGB = -3.9128 1-4 VDW = 4.4943 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 77 -4.3340E+00 3.4778E-02 1.1521E-01 C2 2 BOND = 0.2308 ANGLE = 0.0941 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3417 EGB = -3.9130 1-4 VDW = 4.4949 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 78 -4.3340E+00 6.4837E-02 1.9658E-01 C2 2 BOND = 0.2297 ANGLE = 0.0948 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3415 EGB = -3.9136 1-4 VDW = 4.4960 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 79 -4.3340E+00 1.5917E-02 5.5394E-02 C3 3 BOND = 0.2302 ANGLE = 0.0946 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4954 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 80 5.2527E+04 2.5373E+03 9.5380E+03 C3 3 BOND = 49585.4679 ANGLE = 2437.9162 DIHED = 70.8982 VDWAALS = 115.2944 EEL = 5.3390 EGB = -5.5167 1-4 VDW = 324.2622 1-4 EEL = -7.0451 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 81 -4.3341E+00 1.4257E-02 4.5471E-02 C3 3 BOND = 0.2308 ANGLE = 0.0943 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3416 EGB = -3.9133 1-4 VDW = 4.4949 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 82 -4.3341E+00 9.7940E-03 2.2293E-02 C6 6 BOND = 0.2306 ANGLE = 0.0944 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3416 EGB = -3.9133 1-4 VDW = 4.4950 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 83 -4.3341E+00 9.4009E-03 2.8290E-02 C2 2 BOND = 0.2308 ANGLE = 0.0943 DIHED = 0.0009 VDWAALS = -0.5142 EEL = 3.3416 EGB = -3.9133 1-4 VDW = 4.4949 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 84 -4.3341E+00 2.0820E-02 7.1390E-02 C2 2 BOND = 0.2312 ANGLE = 0.0941 DIHED = 0.0009 VDWAALS = -0.5141 EEL = 3.3417 EGB = -3.9132 1-4 VDW = 4.4946 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 85 -4.3341E+00 1.9033E-02 5.8781E-02 C6 6 BOND = 0.2314 ANGLE = 0.0940 DIHED = 0.0009 VDWAALS = -0.5141 EEL = 3.3416 EGB = -3.9132 1-4 VDW = 4.4944 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 86 -4.3341E+00 4.5124E-02 1.8863E-01 C5 5 BOND = 0.2332 ANGLE = 0.0935 DIHED = 0.0009 VDWAALS = -0.5139 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4929 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 87 -4.3342E+00 2.0242E-02 6.2336E-02 C5 5 BOND = 0.2341 ANGLE = 0.0935 DIHED = 0.0009 VDWAALS = -0.5137 EEL = 3.3414 EGB = -3.9138 1-4 VDW = 4.4920 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 88 -4.3342E+00 1.9268E-02 5.0973E-02 H3 11 BOND = 0.2346 ANGLE = 0.0936 DIHED = 0.0010 VDWAALS = -0.5136 EEL = 3.3413 EGB = -3.9141 1-4 VDW = 4.4915 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 89 -4.3342E+00 1.4280E-02 2.9615E-02 H4 12 BOND = 0.2344 ANGLE = 0.0937 DIHED = 0.0010 VDWAALS = -0.5136 EEL = 3.3413 EGB = -3.9140 1-4 VDW = 4.4915 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 90 -4.3342E+00 2.1261E-02 5.1873E-02 C7 7 BOND = 0.2342 ANGLE = 0.0939 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3413 EGB = -3.9140 1-4 VDW = 4.4915 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 91 -4.3342E+00 4.5317E-02 1.3768E-01 C2 2 BOND = 0.2323 ANGLE = 0.0942 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3412 EGB = -3.9137 1-4 VDW = 4.4927 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 92 -4.3342E+00 2.3889E-02 6.2666E-02 C2 2 BOND = 0.2331 ANGLE = 0.0941 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3412 EGB = -3.9139 1-4 VDW = 4.4922 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 93 -4.3342E+00 1.9217E-02 4.2985E-02 H4 12 BOND = 0.2319 ANGLE = 0.0942 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3412 EGB = -3.9137 1-4 VDW = 4.4932 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 94 -4.3342E+00 2.9271E-02 8.0901E-02 C8 8 BOND = 0.2309 ANGLE = 0.0943 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3412 EGB = -3.9136 1-4 VDW = 4.4940 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 95 -4.3343E+00 3.1895E-02 5.8749E-02 C6 6 BOND = 0.2296 ANGLE = 0.0942 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3412 EGB = -3.9134 1-4 VDW = 4.4952 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 96 -4.3343E+00 3.9846E-02 7.3577E-02 C6 6 BOND = 0.2292 ANGLE = 0.0942 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3412 EGB = -3.9134 1-4 VDW = 4.4955 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 97 -4.3343E+00 3.4875E-02 9.8321E-02 C4 4 BOND = 0.2289 ANGLE = 0.0938 DIHED = 0.0010 VDWAALS = -0.5134 EEL = 3.3412 EGB = -3.9133 1-4 VDW = 4.4960 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 98 -4.3344E+00 6.2675E-02 1.8006E-01 C5 5 BOND = 0.2285 ANGLE = 0.0931 DIHED = 0.0010 VDWAALS = -0.5132 EEL = 3.3412 EGB = -3.9131 1-4 VDW = 4.4967 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 99 -4.3345E+00 3.1678E-02 6.8800E-02 H8 16 BOND = 0.2289 ANGLE = 0.0917 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3414 EGB = -3.9129 1-4 VDW = 4.4972 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -4.3345E+00 3.5468E-02 8.6761E-02 H5 13 BOND = 0.2292 ANGLE = 0.0910 DIHED = 0.0009 VDWAALS = -0.5127 EEL = 3.3415 EGB = -3.9128 1-4 VDW = 4.4974 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 101 -4.3341E+00 2.1966E-01 6.3582E-01 C2 2 BOND = 0.2304 ANGLE = 0.0925 DIHED = 0.0011 VDWAALS = -0.5128 EEL = 3.3414 EGB = -3.9136 1-4 VDW = 4.4954 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 102 -4.3345E+00 9.9154E-02 2.9826E-01 C5 5 BOND = 0.2298 ANGLE = 0.0913 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4972 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 103 -4.3340E+00 2.7559E-01 7.5219E-01 C5 5 BOND = 0.2310 ANGLE = 0.0921 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3412 EGB = -3.9138 1-4 VDW = 4.4954 1-4 EEL = -8.0681 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 104 -4.3346E+00 7.8258E-02 2.3435E-01 C5 5 BOND = 0.2306 ANGLE = 0.0915 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3415 EGB = -3.9135 1-4 VDW = 4.4960 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 105 3.6814E+03 8.2783E+02 2.7621E+03 C7 7 BOND = 2524.4330 ANGLE = 690.7186 DIHED = 0.7847 VDWAALS = -0.5528 EEL = 4.3610 EGB = -3.3117 1-4 VDW = 475.7461 1-4 EEL = -10.7685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 106 -4.3346E+00 5.2309E-02 1.3330E-01 C2 2 BOND = 0.2306 ANGLE = 0.0912 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4963 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 107 -4.3347E+00 1.8374E-02 4.2154E-02 C6 6 BOND = 0.2306 ANGLE = 0.0913 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4962 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 108 -4.3347E+00 1.5301E-02 3.5574E-02 H4 12 BOND = 0.2306 ANGLE = 0.0913 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4962 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 109 -4.3347E+00 2.1822E-02 5.0495E-02 H7 15 BOND = 0.2307 ANGLE = 0.0913 DIHED = 0.0010 VDWAALS = -0.5129 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4961 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 110 -4.3347E+00 1.9370E-02 4.8098E-02 C2 2 BOND = 0.2309 ANGLE = 0.0913 DIHED = 0.0010 VDWAALS = -0.5130 EEL = 3.3416 EGB = -3.9134 1-4 VDW = 4.4958 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 111 -4.3347E+00 3.8777E-02 1.0491E-01 C2 2 BOND = 0.2314 ANGLE = 0.0914 DIHED = 0.0010 VDWAALS = -0.5132 EEL = 3.3416 EGB = -3.9133 1-4 VDW = 4.4953 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 112 -4.3348E+00 3.6120E-02 7.7021E-02 H3 11 BOND = 0.2319 ANGLE = 0.0918 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3416 EGB = -3.9132 1-4 VDW = 4.4947 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 113 -4.3348E+00 2.9326E-02 6.7997E-02 H3 11 BOND = 0.2318 ANGLE = 0.0917 DIHED = 0.0010 VDWAALS = -0.5135 EEL = 3.3416 EGB = -3.9132 1-4 VDW = 4.4948 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 114 -4.3348E+00 2.5023E-02 5.7568E-02 C7 7 BOND = 0.2316 ANGLE = 0.0923 DIHED = 0.0010 VDWAALS = -0.5137 EEL = 3.3415 EGB = -3.9132 1-4 VDW = 4.4946 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 115 -4.3348E+00 3.9671E-02 1.2514E-01 C8 8 BOND = 0.2315 ANGLE = 0.0927 DIHED = 0.0010 VDWAALS = -0.5139 EEL = 3.3415 EGB = -3.9133 1-4 VDW = 4.4945 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 116 -4.3349E+00 2.7070E-02 9.4417E-02 C1 1 BOND = 0.2310 ANGLE = 0.0940 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3414 EGB = -3.9134 1-4 VDW = 4.4943 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 117 -4.3349E+00 3.0488E-02 1.1576E-01 C1 1 BOND = 0.2310 ANGLE = 0.0941 DIHED = 0.0011 VDWAALS = -0.5145 EEL = 3.3414 EGB = -3.9134 1-4 VDW = 4.4943 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 118 -4.3348E+00 4.5809E-02 1.5923E-01 C1 1 BOND = 0.2314 ANGLE = 0.0947 DIHED = 0.0011 VDWAALS = -0.5148 EEL = 3.3414 EGB = -3.9135 1-4 VDW = 4.4937 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 119 -4.3349E+00 1.4411E-02 4.2609E-02 H4 12 BOND = 0.2312 ANGLE = 0.0944 DIHED = 0.0011 VDWAALS = -0.5146 EEL = 3.3414 EGB = -3.9135 1-4 VDW = 4.4940 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 120 -4.3349E+00 1.2900E-02 3.7060E-02 H10 18 BOND = 0.2314 ANGLE = 0.0944 DIHED = 0.0011 VDWAALS = -0.5146 EEL = 3.3414 EGB = -3.9135 1-4 VDW = 4.4938 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 121 -4.3349E+00 2.2818E-02 9.6822E-02 C5 5 BOND = 0.2333 ANGLE = 0.0943 DIHED = 0.0010 VDWAALS = -0.5147 EEL = 3.3414 EGB = -3.9138 1-4 VDW = 4.4922 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 122 -4.3349E+00 7.3022E-02 2.7967E-01 C7 7 BOND = 0.2343 ANGLE = 0.0943 DIHED = 0.0010 VDWAALS = -0.5148 EEL = 3.3414 EGB = -3.9142 1-4 VDW = 4.4918 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 123 -4.3349E+00 1.4569E-02 3.8876E-02 C2 2 BOND = 0.2335 ANGLE = 0.0943 DIHED = 0.0010 VDWAALS = -0.5147 EEL = 3.3414 EGB = -3.9139 1-4 VDW = 4.4921 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 124 -4.3349E+00 1.2780E-02 2.9750E-02 H10 18 BOND = 0.2334 ANGLE = 0.0943 DIHED = 0.0010 VDWAALS = -0.5147 EEL = 3.3414 EGB = -3.9139 1-4 VDW = 4.4923 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 125 -4.3349E+00 2.4993E-02 6.7731E-02 C6 6 BOND = 0.2328 ANGLE = 0.0944 DIHED = 0.0010 VDWAALS = -0.5148 EEL = 3.3414 EGB = -3.9141 1-4 VDW = 4.4932 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 126 -4.3260E+00 7.9724E-01 2.9743E+00 C6 6 BOND = 0.2551 ANGLE = 0.0920 DIHED = 0.0011 VDWAALS = -0.5146 EEL = 3.3448 EGB = -3.9033 1-4 VDW = 4.4697 1-4 EEL = -8.0707 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 127 -4.3332E+00 3.1517E-01 9.5008E-01 C5 5 BOND = 0.2341 ANGLE = 0.0924 DIHED = 0.0011 VDWAALS = -0.5147 EEL = 3.3428 EGB = -3.9085 1-4 VDW = 4.4892 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 128 -4.3342E+00 2.3185E-01 6.9412E-01 C6 6 BOND = 0.2181 ANGLE = 0.0947 DIHED = 0.0011 VDWAALS = -0.5148 EEL = 3.3406 EGB = -3.9152 1-4 VDW = 4.5100 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 129 -4.3319E+00 4.8801E-01 1.3814E+00 C5 5 BOND = 0.2489 ANGLE = 0.0941 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3436 EGB = -3.9080 1-4 VDW = 4.4733 1-4 EEL = -8.0704 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 130 7.6580E+01 8.0491E+01 2.2773E+02 C5 5 BOND = 73.7735 ANGLE = 1.9731 DIHED = 0.0018 VDWAALS = -0.5374 EEL = 3.0421 EGB = -4.7166 1-4 VDW = 10.8922 1-4 EEL = -7.8484 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 131 -4.3349E+00 5.6542E-02 1.7237E-01 C2 2 BOND = 0.2306 ANGLE = 0.0928 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3417 EGB = -3.9127 1-4 VDW = 4.4953 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 132 -4.3350E+00 2.3827E-02 7.2683E-02 C1 1 BOND = 0.2298 ANGLE = 0.0934 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3416 EGB = -3.9131 1-4 VDW = 4.4959 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 133 -4.3350E+00 2.2030E-02 5.8592E-02 C1 1 BOND = 0.2298 ANGLE = 0.0934 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3416 EGB = -3.9131 1-4 VDW = 4.4959 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 134 -4.3350E+00 1.1489E-02 2.2794E-02 H4 12 BOND = 0.2299 ANGLE = 0.0936 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3416 EGB = -3.9132 1-4 VDW = 4.4957 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 135 -4.3350E+00 1.3301E-02 4.0484E-02 C3 3 BOND = 0.2299 ANGLE = 0.0937 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3416 EGB = -3.9132 1-4 VDW = 4.4957 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 136 -4.3350E+00 1.1083E-02 2.2981E-02 C3 3 BOND = 0.2302 ANGLE = 0.0936 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3416 EGB = -3.9133 1-4 VDW = 4.4954 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 137 -4.3350E+00 1.8400E-02 4.4053E-02 C6 6 BOND = 0.2314 ANGLE = 0.0934 DIHED = 0.0010 VDWAALS = -0.5145 EEL = 3.3416 EGB = -3.9135 1-4 VDW = 4.4945 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 138 -4.3350E+00 2.8078E-02 8.9605E-02 C6 6 BOND = 0.2329 ANGLE = 0.0930 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9137 1-4 VDW = 4.4935 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 139 -4.3350E+00 1.0340E-02 2.4644E-02 C6 6 BOND = 0.2321 ANGLE = 0.0932 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4940 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 140 -4.3350E+00 9.2353E-03 2.4507E-02 C5 5 BOND = 0.2322 ANGLE = 0.0932 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4940 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 141 -4.3350E+00 1.8756E-02 6.4856E-02 C5 5 BOND = 0.2323 ANGLE = 0.0933 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4938 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 142 -4.3350E+00 1.5252E-02 3.9829E-02 C3 3 BOND = 0.2322 ANGLE = 0.0934 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4938 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 143 -4.3350E+00 2.5817E-02 5.5684E-02 H7 15 BOND = 0.2321 ANGLE = 0.0936 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9137 1-4 VDW = 4.4938 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 144 -4.3351E+00 2.1687E-02 5.5078E-02 H9 17 BOND = 0.2316 ANGLE = 0.0937 DIHED = 0.0010 VDWAALS = -0.5144 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4941 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 145 -4.3351E+00 3.9875E-02 9.9819E-02 C4 4 BOND = 0.2303 ANGLE = 0.0939 DIHED = 0.0011 VDWAALS = -0.5144 EEL = 3.3415 EGB = -3.9134 1-4 VDW = 4.4949 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 146 -4.3352E+00 3.6221E-02 8.4693E-02 C7 7 BOND = 0.2287 ANGLE = 0.0940 DIHED = 0.0011 VDWAALS = -0.5144 EEL = 3.3414 EGB = -3.9132 1-4 VDW = 4.4960 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 147 -4.3352E+00 5.7143E-02 1.6399E-01 C7 7 BOND = 0.2275 ANGLE = 0.0942 DIHED = 0.0011 VDWAALS = -0.5144 EEL = 3.3413 EGB = -3.9131 1-4 VDW = 4.4969 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 148 -4.3353E+00 6.8119E-02 1.5688E-01 C7 7 BOND = 0.2272 ANGLE = 0.0940 DIHED = 0.0011 VDWAALS = -0.5142 EEL = 3.3412 EGB = -3.9130 1-4 VDW = 4.4969 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 149 -4.3353E+00 7.5860E-02 1.8540E-01 C7 7 BOND = 0.2271 ANGLE = 0.0940 DIHED = 0.0011 VDWAALS = -0.5142 EEL = 3.3412 EGB = -3.9130 1-4 VDW = 4.4969 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -4.3355E+00 5.8368E-02 1.1955E-01 C6 6 BOND = 0.2284 ANGLE = 0.0932 DIHED = 0.0011 VDWAALS = -0.5140 EEL = 3.3411 EGB = -3.9131 1-4 VDW = 4.4961 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 151 -4.3354E+00 1.2620E-01 3.4043E-01 C6 6 BOND = 0.2327 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3413 EGB = -3.9135 1-4 VDW = 4.4933 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 152 -4.3356E+00 3.1800E-02 8.1706E-02 C4 4 BOND = 0.2323 ANGLE = 0.0923 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3413 EGB = -3.9135 1-4 VDW = 4.4934 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 153 -4.3356E+00 7.0483E-02 2.1676E-01 C4 4 BOND = 0.2313 ANGLE = 0.0922 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3412 EGB = -3.9138 1-4 VDW = 4.4947 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 154 -4.3357E+00 2.6570E-02 7.0966E-02 C1 1 BOND = 0.2319 ANGLE = 0.0920 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3413 EGB = -3.9136 1-4 VDW = 4.4941 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 155 1.7176E+05 3.1722E+05 1.3148E+06 C3 3 BOND = 18467.6474 ANGLE = 1821.1310 DIHED = 75.7801 VDWAALS = 366.8048 EEL = 3.1866 EGB = -6.0587 1-4 VDW = 151041.4751 1-4 EEL = -5.4491 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 156 -4.3357E+00 2.0456E-02 4.4985E-02 C1 1 BOND = 0.2319 ANGLE = 0.0920 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4941 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 157 -4.3357E+00 2.1047E-02 4.2476E-02 C1 1 BOND = 0.2320 ANGLE = 0.0920 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4940 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 158 -4.3357E+00 1.6891E-02 3.9955E-02 H3 11 BOND = 0.2322 ANGLE = 0.0919 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3413 EGB = -3.9137 1-4 VDW = 4.4939 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 159 -4.3357E+00 2.8046E-02 7.1228E-02 C6 6 BOND = 0.2325 ANGLE = 0.0918 DIHED = 0.0011 VDWAALS = -0.5139 EEL = 3.3414 EGB = -3.9137 1-4 VDW = 4.4938 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 160 -4.3357E+00 2.3160E-02 6.2253E-02 C4 4 BOND = 0.2327 ANGLE = 0.0916 DIHED = 0.0011 VDWAALS = -0.5140 EEL = 3.3415 EGB = -3.9137 1-4 VDW = 4.4939 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 161 -4.3357E+00 3.7872E-02 1.3304E-01 C7 7 BOND = 0.2328 ANGLE = 0.0915 DIHED = 0.0011 VDWAALS = -0.5140 EEL = 3.3415 EGB = -3.9137 1-4 VDW = 4.4939 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 162 -4.3358E+00 2.3198E-02 5.5087E-02 H7 15 BOND = 0.2324 ANGLE = 0.0911 DIHED = 0.0011 VDWAALS = -0.5141 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 163 -4.3358E+00 2.6937E-02 6.0175E-02 H7 15 BOND = 0.2323 ANGLE = 0.0910 DIHED = 0.0011 VDWAALS = -0.5141 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4950 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 164 -4.3358E+00 2.7914E-02 7.6171E-02 C6 6 BOND = 0.2313 ANGLE = 0.0910 DIHED = 0.0011 VDWAALS = -0.5142 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4960 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 165 -4.3358E+00 2.4584E-02 6.4380E-02 C6 6 BOND = 0.2314 ANGLE = 0.0910 DIHED = 0.0011 VDWAALS = -0.5142 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4959 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 166 -4.3358E+00 2.6362E-02 5.5699E-02 C1 1 BOND = 0.2307 ANGLE = 0.0910 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4965 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 167 -4.3358E+00 2.5751E-02 5.3915E-02 C1 1 BOND = 0.2308 ANGLE = 0.0910 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4965 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 168 -4.3359E+00 2.3592E-02 6.9192E-02 C3 3 BOND = 0.2302 ANGLE = 0.0913 DIHED = 0.0011 VDWAALS = -0.5145 EEL = 3.3418 EGB = -3.9133 1-4 VDW = 4.4967 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 169 -4.3359E+00 4.3415E-02 1.7303E-01 C3 3 BOND = 0.2296 ANGLE = 0.0917 DIHED = 0.0011 VDWAALS = -0.5147 EEL = 3.3418 EGB = -3.9132 1-4 VDW = 4.4971 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 170 -4.3359E+00 1.4429E-02 5.0737E-02 C3 3 BOND = 0.2289 ANGLE = 0.0923 DIHED = 0.0011 VDWAALS = -0.5150 EEL = 3.3418 EGB = -3.9130 1-4 VDW = 4.4974 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 171 -4.3359E+00 1.2988E-02 3.4357E-02 C3 3 BOND = 0.2289 ANGLE = 0.0923 DIHED = 0.0011 VDWAALS = -0.5150 EEL = 3.3418 EGB = -3.9130 1-4 VDW = 4.4974 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 172 -4.3359E+00 1.2740E-02 3.1818E-02 H9 17 BOND = 0.2293 ANGLE = 0.0923 DIHED = 0.0011 VDWAALS = -0.5150 EEL = 3.3418 EGB = -3.9130 1-4 VDW = 4.4970 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 173 -4.3359E+00 2.4021E-02 8.4099E-02 C5 5 BOND = 0.2298 ANGLE = 0.0924 DIHED = 0.0011 VDWAALS = -0.5151 EEL = 3.3418 EGB = -3.9130 1-4 VDW = 4.4965 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 174 -4.3359E+00 1.6981E-02 5.2776E-02 C5 5 BOND = 0.2305 ANGLE = 0.0925 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3418 EGB = -3.9131 1-4 VDW = 4.4958 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 175 -4.3359E+00 2.2361E-02 5.3770E-02 C2 2 BOND = 0.2317 ANGLE = 0.0928 DIHED = 0.0011 VDWAALS = -0.5153 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4946 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 176 -4.3341E+00 3.8554E-01 1.0551E+00 C7 7 BOND = 0.2233 ANGLE = 0.0984 DIHED = 0.0010 VDWAALS = -0.5153 EEL = 3.3407 EGB = -3.9156 1-4 VDW = 4.5021 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 177 -4.3356E+00 1.4602E-01 4.2987E-01 C4 4 BOND = 0.2256 ANGLE = 0.0954 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3413 EGB = -3.9144 1-4 VDW = 4.4999 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 178 -4.3359E+00 8.2270E-02 2.3294E-01 C4 4 BOND = 0.2318 ANGLE = 0.0913 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3420 EGB = -3.9125 1-4 VDW = 4.4949 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 179 -4.3353E+00 2.3694E-01 6.9369E-01 C7 7 BOND = 0.2275 ANGLE = 0.0961 DIHED = 0.0011 VDWAALS = -0.5153 EEL = 3.3412 EGB = -3.9146 1-4 VDW = 4.4977 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 180 3.7209E+02 1.8857E+02 7.0755E+02 C7 7 BOND = 316.6277 ANGLE = 57.5241 DIHED = 0.0752 VDWAALS = -0.4836 EEL = 3.6479 EGB = -3.2787 1-4 VDW = 6.2170 1-4 EEL = -8.2355 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 181 -4.3359E+00 7.2868E-02 2.8716E-01 C5 5 BOND = 0.2292 ANGLE = 0.0936 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3416 EGB = -3.9137 1-4 VDW = 4.4968 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 182 -4.3360E+00 1.2983E-02 4.5726E-02 C6 6 BOND = 0.2305 ANGLE = 0.0927 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4957 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 183 -4.3360E+00 1.2844E-02 4.4843E-02 C6 6 BOND = 0.2305 ANGLE = 0.0928 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4957 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 184 -4.3360E+00 7.4495E-03 2.0319E-02 H5 13 BOND = 0.2307 ANGLE = 0.0927 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4955 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 185 -4.3360E+00 8.9498E-03 2.2784E-02 C3 3 BOND = 0.2308 ANGLE = 0.0927 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4954 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 186 -4.3360E+00 8.5093E-03 2.3825E-02 C5 5 BOND = 0.2309 ANGLE = 0.0927 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4952 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 187 -4.3360E+00 2.5192E-02 7.3679E-02 C1 1 BOND = 0.2316 ANGLE = 0.0928 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4944 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 188 -4.3360E+00 2.1307E-02 5.5786E-02 C5 5 BOND = 0.2320 ANGLE = 0.0928 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3416 EGB = -3.9135 1-4 VDW = 4.4941 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 189 -4.3360E+00 3.3287E-02 9.4611E-02 H7 15 BOND = 0.2340 ANGLE = 0.0929 DIHED = 0.0011 VDWAALS = -0.5151 EEL = 3.3414 EGB = -3.9140 1-4 VDW = 4.4924 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 190 -4.3361E+00 4.3844E-02 1.0838E-01 C1 1 BOND = 0.2350 ANGLE = 0.0931 DIHED = 0.0011 VDWAALS = -0.5151 EEL = 3.3411 EGB = -3.9147 1-4 VDW = 4.4916 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 191 -4.3361E+00 3.1862E-02 8.7600E-02 H7 15 BOND = 0.2347 ANGLE = 0.0931 DIHED = 0.0011 VDWAALS = -0.5151 EEL = 3.3412 EGB = -3.9145 1-4 VDW = 4.4918 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 192 -4.3361E+00 2.6374E-02 7.7194E-02 C6 6 BOND = 0.2354 ANGLE = 0.0930 DIHED = 0.0011 VDWAALS = -0.5150 EEL = 3.3412 EGB = -3.9144 1-4 VDW = 4.4909 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 193 -4.3361E+00 3.9073E-02 1.2195E-01 C6 6 BOND = 0.2359 ANGLE = 0.0929 DIHED = 0.0011 VDWAALS = -0.5149 EEL = 3.3412 EGB = -3.9143 1-4 VDW = 4.4903 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 194 -4.3362E+00 3.2026E-02 6.7750E-02 C1 1 BOND = 0.2349 ANGLE = 0.0926 DIHED = 0.0011 VDWAALS = -0.5147 EEL = 3.3412 EGB = -3.9141 1-4 VDW = 4.4911 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 195 -4.3362E+00 4.5260E-02 1.1883E-01 C1 1 BOND = 0.2343 ANGLE = 0.0925 DIHED = 0.0011 VDWAALS = -0.5146 EEL = 3.3411 EGB = -3.9140 1-4 VDW = 4.4916 1-4 EEL = -8.0682 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 196 -4.3363E+00 6.5560E-02 1.9663E-01 C2 2 BOND = 0.2312 ANGLE = 0.0918 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3412 EGB = -3.9135 1-4 VDW = 4.4947 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 197 -4.3363E+00 3.9483E-02 1.1997E-01 C2 2 BOND = 0.2323 ANGLE = 0.0920 DIHED = 0.0011 VDWAALS = -0.5144 EEL = 3.3412 EGB = -3.9137 1-4 VDW = 4.4936 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 198 -4.3363E+00 4.2019E-02 8.6097E-02 C2 2 BOND = 0.2311 ANGLE = 0.0918 DIHED = 0.0012 VDWAALS = -0.5142 EEL = 3.3412 EGB = -3.9135 1-4 VDW = 4.4944 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 199 -4.3363E+00 2.7049E-02 6.3114E-02 H8 16 BOND = 0.2314 ANGLE = 0.0919 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3412 EGB = -3.9135 1-4 VDW = 4.4942 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -4.3363E+00 2.2738E-02 7.4685E-02 H1 9 BOND = 0.2315 ANGLE = 0.0917 DIHED = 0.0011 VDWAALS = -0.5142 EEL = 3.3412 EGB = -3.9135 1-4 VDW = 4.4942 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 201 -4.3363E+00 1.0681E-01 2.6840E-01 C2 2 BOND = 0.2335 ANGLE = 0.0907 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3414 EGB = -3.9140 1-4 VDW = 4.4940 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 202 -4.3364E+00 7.2833E-02 1.8919E-01 C1 1 BOND = 0.2337 ANGLE = 0.0913 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3413 EGB = -3.9140 1-4 VDW = 4.4928 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 203 -4.3362E+00 1.5005E-01 3.5423E-01 C2 2 BOND = 0.2331 ANGLE = 0.0909 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3415 EGB = -3.9138 1-4 VDW = 4.4940 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 204 -4.3364E+00 3.7617E-02 9.2776E-02 C2 2 BOND = 0.2329 ANGLE = 0.0911 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3414 EGB = -3.9138 1-4 VDW = 4.4938 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 205 6.6725E+05 1.5719E+06 7.3789E+06 C5 5 BOND = 10783.7973 ANGLE = 2075.2886 DIHED = 0.9400 VDWAALS = 5.6724 EEL = 2.1927 EGB = -2.8799 1-4 VDW = 654393.0939 1-4 EEL = -3.6974 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 206 3.7121E+03 8.0173E+02 2.4829E+03 C5 5 BOND = 2598.2347 ANGLE = 682.1142 DIHED = 0.3556 VDWAALS = -0.2131 EEL = 2.7765 EGB = -3.8204 1-4 VDW = 439.0459 1-4 EEL = -6.4174 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 207 -4.3364E+00 2.7216E-02 5.6014E-02 C1 1 BOND = 0.2329 ANGLE = 0.0912 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3414 EGB = -3.9139 1-4 VDW = 4.4936 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 208 -4.3364E+00 1.4233E-02 4.1795E-02 H3 11 BOND = 0.2329 ANGLE = 0.0912 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3414 EGB = -3.9139 1-4 VDW = 4.4937 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 209 -4.3364E+00 1.3942E-02 4.1225E-02 H3 11 BOND = 0.2328 ANGLE = 0.0912 DIHED = 0.0011 VDWAALS = -0.5143 EEL = 3.3414 EGB = -3.9138 1-4 VDW = 4.4937 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 210 -4.3365E+00 1.6436E-02 3.5942E-02 H3 11 BOND = 0.2323 ANGLE = 0.0911 DIHED = 0.0011 VDWAALS = -0.5144 EEL = 3.3415 EGB = -3.9136 1-4 VDW = 4.4942 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 211 -4.3365E+00 5.0205E-02 1.1782E-01 C1 1 BOND = 0.2303 ANGLE = 0.0911 DIHED = 0.0011 VDWAALS = -0.5146 EEL = 3.3418 EGB = -3.9129 1-4 VDW = 4.4958 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 212 -4.3366E+00 4.4898E-02 1.1403E-01 C3 3 BOND = 0.2266 ANGLE = 0.0907 DIHED = 0.0011 VDWAALS = -0.5149 EEL = 3.3419 EGB = -3.9126 1-4 VDW = 4.5002 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 213 -4.3366E+00 3.0859E-02 8.3689E-02 H6 14 BOND = 0.2275 ANGLE = 0.0908 DIHED = 0.0011 VDWAALS = -0.5148 EEL = 3.3419 EGB = -3.9127 1-4 VDW = 4.4991 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 214 -4.3366E+00 2.0288E-02 5.7395E-02 C5 5 BOND = 0.2275 ANGLE = 0.0908 DIHED = 0.0011 VDWAALS = -0.5149 EEL = 3.3419 EGB = -3.9127 1-4 VDW = 4.4993 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 215 -4.3366E+00 2.5027E-02 9.5890E-02 C5 5 BOND = 0.2274 ANGLE = 0.0908 DIHED = 0.0011 VDWAALS = -0.5150 EEL = 3.3419 EGB = -3.9128 1-4 VDW = 4.4994 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 216 -4.3366E+00 2.9266E-02 1.1692E-01 C7 7 BOND = 0.2291 ANGLE = 0.0911 DIHED = 0.0011 VDWAALS = -0.5151 EEL = 3.3420 EGB = -3.9128 1-4 VDW = 4.4975 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 217 -4.3366E+00 2.4073E-02 9.3749E-02 C7 7 BOND = 0.2288 ANGLE = 0.0911 DIHED = 0.0011 VDWAALS = -0.5151 EEL = 3.3420 EGB = -3.9128 1-4 VDW = 4.4978 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 218 -4.3366E+00 2.1426E-02 5.4318E-02 C1 1 BOND = 0.2300 ANGLE = 0.0912 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3420 EGB = -3.9130 1-4 VDW = 4.4969 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 219 -4.3366E+00 2.3691E-02 6.2910E-02 C1 1 BOND = 0.2301 ANGLE = 0.0913 DIHED = 0.0011 VDWAALS = -0.5152 EEL = 3.3420 EGB = -3.9131 1-4 VDW = 4.4967 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 220 -4.3366E+00 2.3121E-02 6.3821E-02 C6 6 BOND = 0.2307 ANGLE = 0.0915 DIHED = 0.0011 VDWAALS = -0.5154 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4965 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 221 -4.3366E+00 1.5279E-02 4.4693E-02 H1 9 BOND = 0.2306 ANGLE = 0.0914 DIHED = 0.0011 VDWAALS = -0.5153 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4965 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 222 -4.3367E+00 1.1163E-02 2.3194E-02 H7 15 BOND = 0.2308 ANGLE = 0.0916 DIHED = 0.0011 VDWAALS = -0.5154 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4961 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 223 -4.3367E+00 1.5971E-02 4.3338E-02 C2 2 BOND = 0.2311 ANGLE = 0.0918 DIHED = 0.0011 VDWAALS = -0.5154 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4958 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 224 -4.3367E+00 1.8467E-02 6.1812E-02 C1 1 BOND = 0.2313 ANGLE = 0.0920 DIHED = 0.0011 VDWAALS = -0.5155 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4954 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 225 -4.3367E+00 4.4245E-02 1.6203E-01 C1 1 BOND = 0.2318 ANGLE = 0.0925 DIHED = 0.0011 VDWAALS = -0.5157 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4946 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 226 -4.3062E+00 1.8287E+00 6.3589E+00 C1 1 BOND = 0.2539 ANGLE = 0.0920 DIHED = 0.0012 VDWAALS = -0.5156 EEL = 3.3415 EGB = -3.9144 1-4 VDW = 4.5053 1-4 EEL = -8.0701 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 227 -4.3300E+00 8.3823E-01 2.9722E+00 C1 1 BOND = 0.2326 ANGLE = 0.0917 DIHED = 0.0012 VDWAALS = -0.5156 EEL = 3.3415 EGB = -3.9140 1-4 VDW = 4.5021 1-4 EEL = -8.0697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 228 -4.3355E+00 3.6750E-01 1.0261E+00 C1 1 BOND = 0.2295 ANGLE = 0.0930 DIHED = 0.0012 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9131 1-4 VDW = 4.4970 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 229 -4.3266E+00 1.0713E+00 3.4982E+00 C1 1 BOND = 0.2406 ANGLE = 0.0913 DIHED = 0.0011 VDWAALS = -0.5155 EEL = 3.3421 EGB = -3.9126 1-4 VDW = 4.4965 1-4 EEL = -8.0700 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 230 1.9444E+01 5.2040E+01 1.7470E+02 C1 1 BOND = 22.0017 ANGLE = 2.0626 DIHED = 0.0015 VDWAALS = -0.5172 EEL = 3.3247 EGB = -3.9385 1-4 VDW = 4.5404 1-4 EEL = -8.0313 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 231 -4.3367E+00 3.7394E-02 1.1032E-01 C1 1 BOND = 0.2296 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9131 1-4 VDW = 4.4965 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 232 -4.3367E+00 1.7647E-02 5.2859E-02 H1 9 BOND = 0.2297 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9131 1-4 VDW = 4.4964 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 233 -4.3367E+00 1.8827E-02 4.8679E-02 C3 3 BOND = 0.2298 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9131 1-4 VDW = 4.4964 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 234 -4.3367E+00 9.3967E-03 2.0265E-02 H9 17 BOND = 0.2300 ANGLE = 0.0922 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9132 1-4 VDW = 4.4962 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 235 -4.3367E+00 1.0712E-02 2.4839E-02 C6 6 BOND = 0.2301 ANGLE = 0.0922 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9132 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 236 -4.3368E+00 9.2378E-03 2.3375E-02 C6 6 BOND = 0.2304 ANGLE = 0.0922 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4958 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 237 -4.3368E+00 1.7888E-02 4.0861E-02 C8 8 BOND = 0.2317 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 238 -4.3368E+00 1.3958E-02 3.4292E-02 H1 9 BOND = 0.2330 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3416 EGB = -3.9138 1-4 VDW = 4.4937 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 239 -4.3368E+00 1.2960E-02 3.3237E-02 H1 9 BOND = 0.2329 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3416 EGB = -3.9137 1-4 VDW = 4.4938 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 240 -4.3368E+00 1.1620E-02 2.8570E-02 H6 14 BOND = 0.2329 ANGLE = 0.0921 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3416 EGB = -3.9138 1-4 VDW = 4.4938 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 241 -4.3368E+00 2.1584E-02 7.0872E-02 C4 4 BOND = 0.2328 ANGLE = 0.0923 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3416 EGB = -3.9139 1-4 VDW = 4.4938 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 242 -4.3368E+00 1.9582E-02 5.8255E-02 C4 4 BOND = 0.2326 ANGLE = 0.0923 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3415 EGB = -3.9139 1-4 VDW = 4.4939 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 243 -4.3368E+00 4.5065E-02 1.3959E-01 C7 7 BOND = 0.2318 ANGLE = 0.0926 DIHED = 0.0011 VDWAALS = -0.5156 EEL = 3.3414 EGB = -3.9139 1-4 VDW = 4.4944 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 244 -4.3369E+00 4.6872E-02 1.2004E-01 C1 1 BOND = 0.2312 ANGLE = 0.0925 DIHED = 0.0011 VDWAALS = -0.5155 EEL = 3.3414 EGB = -3.9137 1-4 VDW = 4.4947 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 245 -4.3369E+00 6.1529E-02 1.6399E-01 C1 1 BOND = 0.2311 ANGLE = 0.0925 DIHED = 0.0011 VDWAALS = -0.5155 EEL = 3.3414 EGB = -3.9136 1-4 VDW = 4.4948 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 246 -4.3370E+00 3.9071E-02 8.9151E-02 C1 1 BOND = 0.2306 ANGLE = 0.0925 DIHED = 0.0012 VDWAALS = -0.5154 EEL = 3.3413 EGB = -3.9134 1-4 VDW = 4.4949 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 247 -4.3371E+00 3.7911E-02 9.1524E-02 C3 3 BOND = 0.2299 ANGLE = 0.0925 DIHED = 0.0012 VDWAALS = -0.5152 EEL = 3.3412 EGB = -3.9132 1-4 VDW = 4.4950 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 248 -4.3371E+00 4.0647E-02 1.4699E-01 C2 2 BOND = 0.2293 ANGLE = 0.0921 DIHED = 0.0012 VDWAALS = -0.5150 EEL = 3.3411 EGB = -3.9136 1-4 VDW = 4.4962 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 249 -4.3371E+00 5.7315E-02 2.2376E-01 C2 2 BOND = 0.2290 ANGLE = 0.0919 DIHED = 0.0012 VDWAALS = -0.5149 EEL = 3.3411 EGB = -3.9138 1-4 VDW = 4.4968 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -4.3373E+00 3.9724E-02 1.0955E-01 C5 5 BOND = 0.2312 ANGLE = 0.0903 DIHED = 0.0012 VDWAALS = -0.5145 EEL = 3.3413 EGB = -3.9136 1-4 VDW = 4.4954 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 251 -4.3370E+00 1.7141E-01 4.8003E-01 C3 3 BOND = 0.2359 ANGLE = 0.0875 DIHED = 0.0013 VDWAALS = -0.5146 EEL = 3.3421 EGB = -3.9119 1-4 VDW = 4.4917 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 252 -4.3374E+00 4.0831E-02 9.8879E-02 C6 6 BOND = 0.2317 ANGLE = 0.0895 DIHED = 0.0012 VDWAALS = -0.5146 EEL = 3.3415 EGB = -3.9134 1-4 VDW = 4.4952 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 253 -4.3372E+00 1.6696E-01 4.6640E-01 C2 2 BOND = 0.2299 ANGLE = 0.0909 DIHED = 0.0012 VDWAALS = -0.5146 EEL = 3.3414 EGB = -3.9143 1-4 VDW = 4.4975 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 254 -4.3374E+00 4.7841E-02 1.2769E-01 C5 5 BOND = 0.2309 ANGLE = 0.0904 DIHED = 0.0012 VDWAALS = -0.5146 EEL = 3.3414 EGB = -3.9141 1-4 VDW = 4.4961 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 255 4.5501E+03 8.8234E+02 3.2995E+03 C1 1 BOND = 3100.8745 ANGLE = 923.9581 DIHED = 37.5410 VDWAALS = 0.2302 EEL = 5.8899 EGB = -1.5797 1-4 VDW = 491.0291 1-4 EEL = -7.8601 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 256 -4.3375E+00 3.6283E-02 1.0756E-01 C4 4 BOND = 0.2328 ANGLE = 0.0890 DIHED = 0.0012 VDWAALS = -0.5146 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4946 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 257 -4.3375E+00 1.6938E-02 4.6527E-02 H3 11 BOND = 0.2321 ANGLE = 0.0895 DIHED = 0.0012 VDWAALS = -0.5146 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4951 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 258 -4.3375E+00 1.5879E-02 4.5574E-02 H3 11 BOND = 0.2319 ANGLE = 0.0895 DIHED = 0.0012 VDWAALS = -0.5147 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4953 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 259 -4.3375E+00 4.4076E-02 1.1430E-01 C2 2 BOND = 0.2311 ANGLE = 0.0897 DIHED = 0.0012 VDWAALS = -0.5148 EEL = 3.3416 EGB = -3.9135 1-4 VDW = 4.4959 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 260 -4.3376E+00 3.3648E-02 8.6538E-02 C7 7 BOND = 0.2302 ANGLE = 0.0898 DIHED = 0.0012 VDWAALS = -0.5150 EEL = 3.3416 EGB = -3.9135 1-4 VDW = 4.4969 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 261 -4.3376E+00 4.6915E-02 1.3674E-01 C7 7 BOND = 0.2297 ANGLE = 0.0899 DIHED = 0.0012 VDWAALS = -0.5151 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4974 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 262 -4.3377E+00 3.2389E-02 1.2825E-01 C1 1 BOND = 0.2295 ANGLE = 0.0900 DIHED = 0.0012 VDWAALS = -0.5153 EEL = 3.3417 EGB = -3.9134 1-4 VDW = 4.4977 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 263 -4.3377E+00 4.3589E-02 1.1892E-01 C1 1 BOND = 0.2294 ANGLE = 0.0902 DIHED = 0.0012 VDWAALS = -0.5156 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4980 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 264 -4.3376E+00 1.0241E-01 2.7419E-01 C1 1 BOND = 0.2322 ANGLE = 0.0906 DIHED = 0.0012 VDWAALS = -0.5161 EEL = 3.3422 EGB = -3.9129 1-4 VDW = 4.4950 1-4 EEL = -8.0697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 265 -4.3377E+00 2.0108E-02 5.2021E-02 C1 1 BOND = 0.2303 ANGLE = 0.0903 DIHED = 0.0012 VDWAALS = -0.5158 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4969 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 266 -4.3377E+00 1.4566E-02 3.7237E-02 H4 12 BOND = 0.2306 ANGLE = 0.0904 DIHED = 0.0012 VDWAALS = -0.5159 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4966 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 267 -4.3377E+00 1.8779E-02 5.0003E-02 C5 5 BOND = 0.2307 ANGLE = 0.0904 DIHED = 0.0012 VDWAALS = -0.5159 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4965 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 268 -4.3378E+00 1.5293E-02 3.5993E-02 C6 6 BOND = 0.2308 ANGLE = 0.0907 DIHED = 0.0012 VDWAALS = -0.5160 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4964 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 269 -4.3378E+00 2.5803E-02 9.9494E-02 C7 7 BOND = 0.2310 ANGLE = 0.0911 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 270 -4.3378E+00 3.4702E-02 8.9764E-02 C6 6 BOND = 0.2318 ANGLE = 0.0918 DIHED = 0.0012 VDWAALS = -0.5164 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 271 -4.3378E+00 1.9025E-02 5.5071E-02 C2 2 BOND = 0.2315 ANGLE = 0.0915 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4953 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 272 -4.3378E+00 1.3496E-02 4.6587E-02 C6 6 BOND = 0.2317 ANGLE = 0.0917 DIHED = 0.0012 VDWAALS = -0.5164 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4949 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 273 -4.3378E+00 1.3859E-02 4.8353E-02 C6 6 BOND = 0.2317 ANGLE = 0.0917 DIHED = 0.0012 VDWAALS = -0.5164 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4949 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 274 -4.3378E+00 1.1001E-02 2.5659E-02 H4 12 BOND = 0.2314 ANGLE = 0.0918 DIHED = 0.0012 VDWAALS = -0.5164 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4951 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 275 -4.3378E+00 1.7235E-02 4.9965E-02 C6 6 BOND = 0.2311 ANGLE = 0.0920 DIHED = 0.0012 VDWAALS = -0.5165 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4953 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 276 -4.3343E+00 5.8722E-01 2.1286E+00 C6 6 BOND = 0.2368 ANGLE = 0.0935 DIHED = 0.0014 VDWAALS = -0.5161 EEL = 3.3426 EGB = -3.9117 1-4 VDW = 4.4897 1-4 EEL = -8.0703 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 277 -4.3373E+00 1.9654E-01 6.8479E-01 C6 6 BOND = 0.2321 ANGLE = 0.0921 DIHED = 0.0014 VDWAALS = -0.5161 EEL = 3.3421 EGB = -3.9126 1-4 VDW = 4.4935 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 278 -4.3373E+00 2.2183E-01 8.2668E-01 C6 6 BOND = 0.2286 ANGLE = 0.0904 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3415 EGB = -3.9139 1-4 VDW = 4.4999 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 279 -4.3366E+00 3.7783E-01 1.3370E+00 C3 3 BOND = 0.2340 ANGLE = 0.0918 DIHED = 0.0012 VDWAALS = -0.5161 EEL = 3.3423 EGB = -3.9125 1-4 VDW = 4.4928 1-4 EEL = -8.0699 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 280 1.9249E+02 1.5005E+02 5.2199E+02 C1 1 BOND = 139.3922 ANGLE = 54.8991 DIHED = 0.0213 VDWAALS = -0.5217 EEL = 3.1920 EGB = -4.1662 1-4 VDW = 7.4967 1-4 EEL = -7.8284 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 281 -4.3378E+00 5.2999E-02 1.9350E-01 C5 5 BOND = 0.2313 ANGLE = 0.0913 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4950 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 282 -4.3378E+00 1.5328E-02 3.5946E-02 C5 5 BOND = 0.2308 ANGLE = 0.0911 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9133 1-4 VDW = 4.4959 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 283 -4.3379E+00 1.0455E-02 2.4992E-02 H9 17 BOND = 0.2307 ANGLE = 0.0911 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 284 -4.3379E+00 9.0020E-03 2.4687E-02 H9 17 BOND = 0.2307 ANGLE = 0.0911 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 285 -4.3379E+00 1.6825E-02 5.2548E-02 C5 5 BOND = 0.2309 ANGLE = 0.0911 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4959 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 286 -4.3379E+00 1.2280E-02 3.2309E-02 C4 4 BOND = 0.2312 ANGLE = 0.0912 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4956 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 287 -4.3379E+00 1.7641E-02 4.5622E-02 C5 5 BOND = 0.2315 ANGLE = 0.0913 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4952 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 288 -4.3379E+00 1.8932E-02 5.0412E-02 C3 3 BOND = 0.2319 ANGLE = 0.0916 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4946 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 289 -4.3379E+00 1.9233E-02 5.0823E-02 C3 3 BOND = 0.2319 ANGLE = 0.0916 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4946 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 290 -4.3379E+00 1.4726E-02 2.9662E-02 H4 12 BOND = 0.2319 ANGLE = 0.0917 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3416 EGB = -3.9137 1-4 VDW = 4.4946 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 291 -4.3379E+00 2.0541E-02 4.6855E-02 C1 1 BOND = 0.2319 ANGLE = 0.0918 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3415 EGB = -3.9137 1-4 VDW = 4.4946 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 292 -4.3379E+00 3.3282E-02 1.0701E-01 C1 1 BOND = 0.2321 ANGLE = 0.0919 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3415 EGB = -3.9136 1-4 VDW = 4.4941 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 293 -4.3379E+00 2.0604E-02 5.4388E-02 C1 1 BOND = 0.2320 ANGLE = 0.0919 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3415 EGB = -3.9137 1-4 VDW = 4.4942 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 294 -4.3379E+00 2.0922E-02 4.8850E-02 C6 6 BOND = 0.2319 ANGLE = 0.0918 DIHED = 0.0012 VDWAALS = -0.5163 EEL = 3.3416 EGB = -3.9135 1-4 VDW = 4.4943 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 295 -4.3380E+00 6.4516E-02 1.7222E-01 C6 6 BOND = 0.2313 ANGLE = 0.0915 DIHED = 0.0012 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9129 1-4 VDW = 4.4946 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 296 -4.3381E+00 4.5346E-02 1.3861E-01 H1 9 BOND = 0.2296 ANGLE = 0.0912 DIHED = 0.0012 VDWAALS = -0.5160 EEL = 3.3418 EGB = -3.9125 1-4 VDW = 4.4960 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 297 -4.3381E+00 5.9808E-02 1.8062E-01 H1 9 BOND = 0.2271 ANGLE = 0.0908 DIHED = 0.0012 VDWAALS = -0.5158 EEL = 3.3418 EGB = -3.9120 1-4 VDW = 4.4981 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 298 -4.3382E+00 7.0795E-02 2.8231E-01 C2 2 BOND = 0.2232 ANGLE = 0.0899 DIHED = 0.0012 VDWAALS = -0.5155 EEL = 3.3417 EGB = -3.9123 1-4 VDW = 4.5028 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 299 -4.3382E+00 5.4983E-02 2.1334E-01 C2 2 BOND = 0.2240 ANGLE = 0.0901 DIHED = 0.0012 VDWAALS = -0.5155 EEL = 3.3417 EGB = -3.9122 1-4 VDW = 4.5019 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -4.3384E+00 4.6647E-02 1.6143E-01 C2 2 BOND = 0.2251 ANGLE = 0.0895 DIHED = 0.0012 VDWAALS = -0.5153 EEL = 3.3417 EGB = -3.9123 1-4 VDW = 4.5009 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 301 -4.3382E+00 1.4623E-01 4.3873E-01 C2 2 BOND = 0.2352 ANGLE = 0.0881 DIHED = 0.0013 VDWAALS = -0.5153 EEL = 3.3420 EGB = -3.9128 1-4 VDW = 4.4922 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 302 -4.3385E+00 6.4398E-02 1.7914E-01 C7 7 BOND = 0.2316 ANGLE = 0.0888 DIHED = 0.0013 VDWAALS = -0.5154 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4961 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 303 -4.3380E+00 2.5049E-01 5.8424E-01 C7 7 BOND = 0.2323 ANGLE = 0.0898 DIHED = 0.0013 VDWAALS = -0.5154 EEL = 3.3414 EGB = -3.9137 1-4 VDW = 4.4947 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 304 -4.3385E+00 8.4804E-02 2.2553E-01 C1 1 BOND = 0.2317 ANGLE = 0.0893 DIHED = 0.0013 VDWAALS = -0.5154 EEL = 3.3416 EGB = -3.9136 1-4 VDW = 4.4954 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 305 3.2407E+03 6.3080E+02 1.8864E+03 C2 2 BOND = 2553.6215 ANGLE = 611.5350 DIHED = 0.7252 VDWAALS = -0.5030 EEL = 3.9871 EGB = -3.5634 1-4 VDW = 84.9850 1-4 EEL = -10.1146 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 306 -4.3385E+00 2.7102E-02 5.9499E-02 C5 5 BOND = 0.2314 ANGLE = 0.0890 DIHED = 0.0013 VDWAALS = -0.5154 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4960 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 307 -4.3385E+00 1.8285E-02 4.0846E-02 H3 11 BOND = 0.2315 ANGLE = 0.0890 DIHED = 0.0013 VDWAALS = -0.5154 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4959 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 308 -4.3386E+00 1.4162E-02 4.1158E-02 H3 11 BOND = 0.2314 ANGLE = 0.0890 DIHED = 0.0013 VDWAALS = -0.5155 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4960 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 309 -4.3386E+00 2.0729E-02 4.3497E-02 C5 5 BOND = 0.2313 ANGLE = 0.0890 DIHED = 0.0013 VDWAALS = -0.5155 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4962 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 310 -4.3386E+00 1.8990E-02 4.1069E-02 H2 10 BOND = 0.2313 ANGLE = 0.0890 DIHED = 0.0013 VDWAALS = -0.5155 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4962 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 311 -4.3386E+00 4.1322E-02 1.4318E-01 C7 7 BOND = 0.2313 ANGLE = 0.0890 DIHED = 0.0013 VDWAALS = -0.5156 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4962 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 312 -4.3387E+00 3.1504E-02 9.4242E-02 C7 7 BOND = 0.2312 ANGLE = 0.0892 DIHED = 0.0013 VDWAALS = -0.5158 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4962 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 313 -4.3387E+00 4.1081E-02 1.1266E-01 C3 3 BOND = 0.2309 ANGLE = 0.0897 DIHED = 0.0013 VDWAALS = -0.5163 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4962 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 314 -4.3384E+00 1.7204E-01 5.9145E-01 C3 3 BOND = 0.2289 ANGLE = 0.0895 DIHED = 0.0013 VDWAALS = -0.5170 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4999 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 315 -4.3387E+00 1.9420E-02 4.2911E-02 H4 12 BOND = 0.2304 ANGLE = 0.0897 DIHED = 0.0013 VDWAALS = -0.5164 EEL = 3.3418 EGB = -3.9133 1-4 VDW = 4.4970 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 316 -4.3387E+00 1.5966E-02 4.1536E-02 H4 12 BOND = 0.2303 ANGLE = 0.0897 DIHED = 0.0013 VDWAALS = -0.5165 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4971 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 317 -4.3388E+00 2.7230E-02 7.1584E-02 C2 2 BOND = 0.2303 ANGLE = 0.0897 DIHED = 0.0013 VDWAALS = -0.5165 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4972 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 318 -4.3388E+00 1.8503E-02 4.6995E-02 C1 1 BOND = 0.2308 ANGLE = 0.0900 DIHED = 0.0013 VDWAALS = -0.5167 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4966 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 319 -4.3388E+00 2.1550E-02 7.0599E-02 C1 1 BOND = 0.2315 ANGLE = 0.0905 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4956 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 320 -4.3388E+00 3.5029E-02 1.0391E-01 C5 5 BOND = 0.2320 ANGLE = 0.0914 DIHED = 0.0013 VDWAALS = -0.5171 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4947 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 321 -4.3388E+00 2.1979E-02 7.2150E-02 C5 5 BOND = 0.2318 ANGLE = 0.0911 DIHED = 0.0013 VDWAALS = -0.5170 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4950 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 322 -4.3388E+00 2.8072E-02 8.2585E-02 C7 7 BOND = 0.2320 ANGLE = 0.0914 DIHED = 0.0013 VDWAALS = -0.5172 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4949 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 323 -4.3388E+00 1.4380E-02 3.3074E-02 H1 9 BOND = 0.2319 ANGLE = 0.0912 DIHED = 0.0013 VDWAALS = -0.5171 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4949 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 324 -4.3388E+00 1.0750E-02 2.5186E-02 H4 12 BOND = 0.2319 ANGLE = 0.0912 DIHED = 0.0013 VDWAALS = -0.5171 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4949 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 325 -4.3388E+00 1.5598E-02 4.0763E-02 C4 4 BOND = 0.2319 ANGLE = 0.0912 DIHED = 0.0013 VDWAALS = -0.5171 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4949 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 326 -4.3376E+00 3.0502E-01 9.0047E-01 C6 6 BOND = 0.2274 ANGLE = 0.0931 DIHED = 0.0014 VDWAALS = -0.5170 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4985 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 327 -4.3387E+00 9.9943E-02 3.4343E-01 C4 4 BOND = 0.2277 ANGLE = 0.0916 DIHED = 0.0013 VDWAALS = -0.5170 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4985 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 328 -4.3386E+00 1.3080E-01 4.1742E-01 C4 4 BOND = 0.2310 ANGLE = 0.0895 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3419 EGB = -3.9130 1-4 VDW = 4.4968 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 329 -4.3389E+00 3.6636E-02 1.3701E-01 C5 5 BOND = 0.2308 ANGLE = 0.0905 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9132 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 330 1.5011E+04 1.2374E+03 4.3466E+03 C5 5 BOND = 12564.3005 ANGLE = 2315.8768 DIHED = 50.9116 VDWAALS = -0.4916 EEL = 3.6276 EGB = -4.2523 1-4 VDW = 93.0770 1-4 EEL = -12.2803 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 331 -4.3389E+00 1.9673E-02 5.8546E-02 C7 7 BOND = 0.2306 ANGLE = 0.0905 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9133 1-4 VDW = 4.4963 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 332 -4.3389E+00 1.1104E-02 2.0523E-02 C4 4 BOND = 0.2306 ANGLE = 0.0905 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9132 1-4 VDW = 4.4963 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 333 -4.3389E+00 8.4975E-03 2.1156E-02 H5 13 BOND = 0.2306 ANGLE = 0.0906 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9133 1-4 VDW = 4.4963 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 334 -4.3389E+00 1.1591E-02 2.7992E-02 C6 6 BOND = 0.2305 ANGLE = 0.0907 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4964 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 335 -4.3389E+00 1.0013E-02 2.4284E-02 H9 17 BOND = 0.2308 ANGLE = 0.0907 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 336 -4.3389E+00 1.9873E-02 6.0834E-02 C3 3 BOND = 0.2318 ANGLE = 0.0908 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4952 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 337 -4.3389E+00 2.7626E-02 1.0216E-01 C3 3 BOND = 0.2332 ANGLE = 0.0907 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3417 EGB = -3.9139 1-4 VDW = 4.4940 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 338 -4.3389E+00 2.1479E-02 6.8227E-02 C3 3 BOND = 0.2329 ANGLE = 0.0907 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3417 EGB = -3.9138 1-4 VDW = 4.4942 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 339 -4.3389E+00 1.9622E-02 5.4091E-02 C3 3 BOND = 0.2335 ANGLE = 0.0906 DIHED = 0.0013 VDWAALS = -0.5169 EEL = 3.3417 EGB = -3.9139 1-4 VDW = 4.4937 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 340 -4.3389E+00 2.9798E-02 7.5037E-02 C3 3 BOND = 0.2339 ANGLE = 0.0906 DIHED = 0.0013 VDWAALS = -0.5168 EEL = 3.3417 EGB = -3.9139 1-4 VDW = 4.4934 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 341 -4.3389E+00 2.5095E-02 7.9200E-02 H1 9 BOND = 0.2339 ANGLE = 0.0907 DIHED = 0.0013 VDWAALS = -0.5168 EEL = 3.3417 EGB = -3.9140 1-4 VDW = 4.4933 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 342 -4.3390E+00 3.6443E-02 1.0216E-01 H1 9 BOND = 0.2338 ANGLE = 0.0908 DIHED = 0.0013 VDWAALS = -0.5167 EEL = 3.3417 EGB = -3.9140 1-4 VDW = 4.4932 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 343 -4.3390E+00 3.0739E-02 6.5094E-02 C5 5 BOND = 0.2328 ANGLE = 0.0907 DIHED = 0.0013 VDWAALS = -0.5166 EEL = 3.3417 EGB = -3.9139 1-4 VDW = 4.4941 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 344 -4.3390E+00 5.2915E-02 1.4034E-01 C6 6 BOND = 0.2315 ANGLE = 0.0906 DIHED = 0.0013 VDWAALS = -0.5165 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4953 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 345 -4.3391E+00 4.5946E-02 1.2967E-01 C5 5 BOND = 0.2295 ANGLE = 0.0898 DIHED = 0.0013 VDWAALS = -0.5162 EEL = 3.3416 EGB = -3.9131 1-4 VDW = 4.4969 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 346 -4.3391E+00 4.5031E-02 1.2749E-01 C5 5 BOND = 0.2295 ANGLE = 0.0898 DIHED = 0.0013 VDWAALS = -0.5162 EEL = 3.3416 EGB = -3.9131 1-4 VDW = 4.4969 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 347 -4.3392E+00 5.2150E-02 1.2507E-01 C2 2 BOND = 0.2288 ANGLE = 0.0891 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3418 EGB = -3.9127 1-4 VDW = 4.4977 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 348 -4.3392E+00 3.8261E-02 9.3573E-02 H6 14 BOND = 0.2290 ANGLE = 0.0893 DIHED = 0.0013 VDWAALS = -0.5161 EEL = 3.3417 EGB = -3.9128 1-4 VDW = 4.4975 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 349 -4.3392E+00 3.2689E-02 7.7974E-02 H6 14 BOND = 0.2291 ANGLE = 0.0891 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3417 EGB = -3.9129 1-4 VDW = 4.4976 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -4.3392E+00 5.2873E-02 1.7994E-01 C1 1 BOND = 0.2292 ANGLE = 0.0889 DIHED = 0.0013 VDWAALS = -0.5158 EEL = 3.3417 EGB = -3.9130 1-4 VDW = 4.4976 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 351 -4.3363E+00 5.3204E-01 1.7610E+00 C1 1 BOND = 0.2346 ANGLE = 0.0876 DIHED = 0.0014 VDWAALS = -0.5159 EEL = 3.3420 EGB = -3.9134 1-4 VDW = 4.4970 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 352 -4.3389E+00 1.8268E-01 6.0476E-01 C1 1 BOND = 0.2327 ANGLE = 0.0879 DIHED = 0.0014 VDWAALS = -0.5159 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4959 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 353 -4.3389E+00 2.0665E-01 7.0227E-01 C1 1 BOND = 0.2325 ANGLE = 0.0889 DIHED = 0.0014 VDWAALS = -0.5160 EEL = 3.3416 EGB = -3.9138 1-4 VDW = 4.4951 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 354 -4.3384E+00 3.2301E-01 1.0491E+00 C1 1 BOND = 0.2322 ANGLE = 0.0881 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3419 EGB = -3.9135 1-4 VDW = 4.4971 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 355 2.4605E+02 1.6399E+02 5.3348E+02 C1 1 BOND = 200.5974 ANGLE = 49.7875 DIHED = 0.0136 VDWAALS = -0.5242 EEL = 3.2382 EGB = -4.0236 1-4 VDW = 4.7763 1-4 EEL = -7.8147 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 356 -4.3394E+00 4.4097E-02 1.1218E-01 C7 7 BOND = 0.2317 ANGLE = 0.0884 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3417 EGB = -3.9137 1-4 VDW = 4.4960 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 357 -4.3394E+00 1.3859E-02 4.1117E-02 H3 11 BOND = 0.2317 ANGLE = 0.0884 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4961 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 358 -4.3394E+00 1.4549E-02 4.0955E-02 H3 11 BOND = 0.2317 ANGLE = 0.0884 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4961 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 359 -4.3394E+00 1.3462E-02 3.9557E-02 H3 11 BOND = 0.2316 ANGLE = 0.0884 DIHED = 0.0013 VDWAALS = -0.5160 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4961 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 360 -4.3394E+00 3.4676E-02 1.1077E-01 C6 6 BOND = 0.2312 ANGLE = 0.0886 DIHED = 0.0013 VDWAALS = -0.5161 EEL = 3.3417 EGB = -3.9135 1-4 VDW = 4.4962 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 361 -4.3394E+00 2.8536E-02 8.7642E-02 C2 2 BOND = 0.2308 ANGLE = 0.0887 DIHED = 0.0013 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4967 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 362 -4.3395E+00 4.6362E-02 1.3128E-01 C1 1 BOND = 0.2293 ANGLE = 0.0890 DIHED = 0.0014 VDWAALS = -0.5165 EEL = 3.3418 EGB = -3.9131 1-4 VDW = 4.4979 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 363 -4.3395E+00 6.1645E-02 1.9950E-01 C5 5 BOND = 0.2283 ANGLE = 0.0892 DIHED = 0.0014 VDWAALS = -0.5169 EEL = 3.3419 EGB = -3.9128 1-4 VDW = 4.4989 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 364 -4.3395E+00 3.6214E-02 1.1261E-01 C5 5 BOND = 0.2286 ANGLE = 0.0891 DIHED = 0.0014 VDWAALS = -0.5168 EEL = 3.3419 EGB = -3.9129 1-4 VDW = 4.4985 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 365 -4.3396E+00 2.1667E-02 5.5510E-02 H1 9 BOND = 0.2290 ANGLE = 0.0892 DIHED = 0.0014 VDWAALS = -0.5170 EEL = 3.3419 EGB = -3.9129 1-4 VDW = 4.4981 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 366 -4.3396E+00 2.6788E-02 8.1739E-02 H7 15 BOND = 0.2292 ANGLE = 0.0893 DIHED = 0.0014 VDWAALS = -0.5171 EEL = 3.3419 EGB = -3.9129 1-4 VDW = 4.4979 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 367 -4.3396E+00 1.8224E-02 4.7622E-02 C6 6 BOND = 0.2297 ANGLE = 0.0898 DIHED = 0.0014 VDWAALS = -0.5172 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4974 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 368 -4.3396E+00 1.8939E-02 5.1380E-02 C6 6 BOND = 0.2297 ANGLE = 0.0898 DIHED = 0.0014 VDWAALS = -0.5173 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4974 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 369 -4.3396E+00 1.9474E-02 6.2381E-02 C7 7 BOND = 0.2306 ANGLE = 0.0899 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4967 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 370 -4.3396E+00 2.3915E-02 8.3693E-02 C7 7 BOND = 0.2308 ANGLE = 0.0899 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4965 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 371 -4.3396E+00 2.4633E-02 1.0093E-01 C5 5 BOND = 0.2322 ANGLE = 0.0902 DIHED = 0.0014 VDWAALS = -0.5175 EEL = 3.3418 EGB = -3.9137 1-4 VDW = 4.4951 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 372 -4.3396E+00 1.6937E-02 6.2808E-02 C5 5 BOND = 0.2319 ANGLE = 0.0901 DIHED = 0.0014 VDWAALS = -0.5175 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4955 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 373 -4.3396E+00 1.0548E-02 2.8993E-02 C2 2 BOND = 0.2322 ANGLE = 0.0903 DIHED = 0.0014 VDWAALS = -0.5175 EEL = 3.3418 EGB = -3.9137 1-4 VDW = 4.4951 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 374 -4.3396E+00 1.2531E-02 4.1012E-02 C2 2 BOND = 0.2323 ANGLE = 0.0903 DIHED = 0.0014 VDWAALS = -0.5175 EEL = 3.3418 EGB = -3.9137 1-4 VDW = 4.4950 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 375 -4.3396E+00 1.1798E-02 3.1773E-02 H6 14 BOND = 0.2320 ANGLE = 0.0904 DIHED = 0.0014 VDWAALS = -0.5176 EEL = 3.3418 EGB = -3.9137 1-4 VDW = 4.4952 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 376 -4.3393E+00 1.5427E-01 4.6936E-01 C5 5 BOND = 0.2300 ANGLE = 0.0897 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3420 EGB = -3.9123 1-4 VDW = 4.4967 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 377 -4.3396E+00 6.6304E-02 2.4348E-01 C7 7 BOND = 0.2287 ANGLE = 0.0899 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3420 EGB = -3.9128 1-4 VDW = 4.4980 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 378 -4.3393E+00 2.0897E-01 8.2447E-01 C7 7 BOND = 0.2299 ANGLE = 0.0905 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3417 EGB = -3.9133 1-4 VDW = 4.4969 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 379 -4.3396E+00 5.8014E-02 2.3645E-01 C7 7 BOND = 0.2297 ANGLE = 0.0902 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3418 EGB = -3.9132 1-4 VDW = 4.4971 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 380 6.1561E+03 6.7549E+02 2.1049E+03 C5 5 BOND = 4811.2326 ANGLE = 1217.6741 DIHED = 2.6178 VDWAALS = -0.4804 EEL = 4.0693 EGB = -3.1968 1-4 VDW = 134.3741 1-4 EEL = -10.1433 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 381 -4.3397E+00 1.7262E-02 5.3768E-02 C5 5 BOND = 0.2298 ANGLE = 0.0901 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4971 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 382 -4.3397E+00 1.3920E-02 3.6801E-02 H7 15 BOND = 0.2298 ANGLE = 0.0901 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4971 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 383 -4.3397E+00 1.0247E-02 2.5559E-02 H7 15 BOND = 0.2299 ANGLE = 0.0901 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4970 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 384 -4.3397E+00 1.2186E-02 3.1024E-02 C6 6 BOND = 0.2303 ANGLE = 0.0900 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4967 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 385 -4.3397E+00 1.2983E-02 3.9323E-02 C1 1 BOND = 0.2309 ANGLE = 0.0900 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4962 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 386 -4.3397E+00 1.8586E-02 6.3638E-02 C1 1 BOND = 0.2312 ANGLE = 0.0900 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4960 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 387 -4.3397E+00 1.0797E-02 2.5415E-02 H1 9 BOND = 0.2320 ANGLE = 0.0900 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3418 EGB = -3.9137 1-4 VDW = 4.4953 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 388 -4.3397E+00 1.3216E-02 3.1896E-02 H1 9 BOND = 0.2324 ANGLE = 0.0901 DIHED = 0.0014 VDWAALS = -0.5174 EEL = 3.3418 EGB = -3.9138 1-4 VDW = 4.4949 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 389 -4.3397E+00 1.5793E-02 4.0093E-02 C1 1 BOND = 0.2327 ANGLE = 0.0899 DIHED = 0.0014 VDWAALS = -0.5173 EEL = 3.3418 EGB = -3.9139 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 390 -4.3397E+00 2.0002E-02 5.6001E-02 C1 1 BOND = 0.2328 ANGLE = 0.0899 DIHED = 0.0014 VDWAALS = -0.5173 EEL = 3.3418 EGB = -3.9139 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 391 -4.3397E+00 1.9181E-02 4.4828E-02 C1 1 BOND = 0.2328 ANGLE = 0.0898 DIHED = 0.0014 VDWAALS = -0.5173 EEL = 3.3418 EGB = -3.9139 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 392 -4.3398E+00 5.9870E-02 1.8441E-01 C2 2 BOND = 0.2334 ANGLE = 0.0888 DIHED = 0.0013 VDWAALS = -0.5171 EEL = 3.3418 EGB = -3.9137 1-4 VDW = 4.4945 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 393 -4.3399E+00 4.3707E-02 1.2519E-01 C8 8 BOND = 0.2331 ANGLE = 0.0883 DIHED = 0.0014 VDWAALS = -0.5168 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4948 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 394 -4.3401E+00 4.6362E-02 1.2586E-01 C6 6 BOND = 0.2325 ANGLE = 0.0870 DIHED = 0.0014 VDWAALS = -0.5161 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4957 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 395 -4.3397E+00 2.0610E-01 6.0197E-01 C5 5 BOND = 0.2283 ANGLE = 0.0869 DIHED = 0.0014 VDWAALS = -0.5156 EEL = 3.3413 EGB = -3.9143 1-4 VDW = 4.5007 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 396 -4.3401E+00 2.6091E-02 6.3231E-02 C1 1 BOND = 0.2315 ANGLE = 0.0869 DIHED = 0.0014 VDWAALS = -0.5160 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4968 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 397 -4.3401E+00 2.1572E-02 5.9660E-02 C5 5 BOND = 0.2311 ANGLE = 0.0869 DIHED = 0.0014 VDWAALS = -0.5159 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4972 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 398 -4.3401E+00 3.6036E-02 1.1052E-01 C6 6 BOND = 0.2306 ANGLE = 0.0868 DIHED = 0.0014 VDWAALS = -0.5159 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4979 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 399 -4.3402E+00 3.1225E-02 7.7636E-02 C5 5 BOND = 0.2304 ANGLE = 0.0868 DIHED = 0.0014 VDWAALS = -0.5159 EEL = 3.3417 EGB = -3.9136 1-4 VDW = 4.4979 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -4.3402E+00 6.0846E-02 1.5604E-01 C1 1 BOND = 0.2298 ANGLE = 0.0869 DIHED = 0.0015 VDWAALS = -0.5160 EEL = 3.3418 EGB = -3.9135 1-4 VDW = 4.4982 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 401 -4.3324E+00 7.5893E-01 1.9747E+00 C3 3 BOND = 0.2402 ANGLE = 0.0861 DIHED = 0.0016 VDWAALS = -0.5162 EEL = 3.3422 EGB = -3.9133 1-4 VDW = 4.4965 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 402 -4.3391E+00 2.6179E-01 6.4388E-01 H3 11 BOND = 0.2352 ANGLE = 0.0859 DIHED = 0.0014 VDWAALS = -0.5162 EEL = 3.3418 EGB = -3.9138 1-4 VDW = 4.4951 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 403 -4.3392E+00 3.1034E-01 6.8087E-01 C4 4 BOND = 0.2343 ANGLE = 0.0867 DIHED = 0.0013 VDWAALS = -0.5163 EEL = 3.3420 EGB = -3.9136 1-4 VDW = 4.4958 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 404 -4.3370E+00 5.8513E-01 1.3055E+00 C7 7 BOND = 0.2348 ANGLE = 0.0880 DIHED = 0.0015 VDWAALS = -0.5164 EEL = 3.3413 EGB = -3.9142 1-4 VDW = 4.4957 1-4 EEL = -8.0677 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 405 7.0886E+01 9.1287E+01 2.0981E+02 C7 7 BOND = 57.8536 ANGLE = 17.2382 DIHED = 0.0263 VDWAALS = -0.5147 EEL = 3.4379 EGB = -3.8214 1-4 VDW = 4.9688 1-4 EEL = -8.3027 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 406 -4.3403E+00 1.3672E-01 3.2031E-01 C8 8 BOND = 0.2324 ANGLE = 0.0866 DIHED = 0.0014 VDWAALS = -0.5164 EEL = 3.3419 EGB = -3.9135 1-4 VDW = 4.4965 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 407 -4.3405E+00 3.2773E-02 9.0842E-02 C8 8 BOND = 0.2321 ANGLE = 0.0868 DIHED = 0.0014 VDWAALS = -0.5164 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4964 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 408 -4.3405E+00 2.3036E-02 5.1504E-02 C6 6 BOND = 0.2320 ANGLE = 0.0869 DIHED = 0.0014 VDWAALS = -0.5164 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4963 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 409 -4.3405E+00 1.6271E-02 3.9941E-02 H4 12 BOND = 0.2318 ANGLE = 0.0869 DIHED = 0.0014 VDWAALS = -0.5165 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4965 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 410 -4.3405E+00 2.2751E-02 4.9248E-02 H10 18 BOND = 0.2316 ANGLE = 0.0870 DIHED = 0.0014 VDWAALS = -0.5165 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4967 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 411 -4.3406E+00 2.0255E-02 4.7871E-02 H3 11 BOND = 0.2312 ANGLE = 0.0872 DIHED = 0.0014 VDWAALS = -0.5166 EEL = 3.3418 EGB = -3.9136 1-4 VDW = 4.4970 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 412 -4.3406E+00 4.4261E-02 1.3066E-01 C7 7 BOND = 0.2294 ANGLE = 0.0880 DIHED = 0.0015 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9134 1-4 VDW = 4.4981 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 413 -4.3407E+00 5.7963E-02 1.8274E-01 C7 7 BOND = 0.2283 ANGLE = 0.0888 DIHED = 0.0016 VDWAALS = -0.5173 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4986 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 414 -4.3407E+00 4.6277E-02 1.3229E-01 C6 6 BOND = 0.2285 ANGLE = 0.0886 DIHED = 0.0016 VDWAALS = -0.5173 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4985 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 415 -4.3407E+00 3.6714E-02 7.3419E-02 C2 2 BOND = 0.2286 ANGLE = 0.0890 DIHED = 0.0016 VDWAALS = -0.5176 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4983 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 416 -4.3407E+00 4.5952E-02 9.6679E-02 C2 2 BOND = 0.2286 ANGLE = 0.0891 DIHED = 0.0016 VDWAALS = -0.5177 EEL = 3.3419 EGB = -3.9132 1-4 VDW = 4.4982 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 417 -4.3408E+00 3.8390E-02 1.1620E-01 C5 5 BOND = 0.2297 ANGLE = 0.0893 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4975 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 418 -4.3408E+00 3.9191E-02 1.2070E-01 C5 5 BOND = 0.2297 ANGLE = 0.0893 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4975 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 419 -4.3408E+00 6.0147E-02 1.8720E-01 C1 1 BOND = 0.2313 ANGLE = 0.0895 DIHED = 0.0014 VDWAALS = -0.5183 EEL = 3.3419 EGB = -3.9135 1-4 VDW = 4.4960 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 420 -4.3408E+00 1.1896E-02 3.5982E-02 C3 3 BOND = 0.2304 ANGLE = 0.0894 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4969 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 421 -4.3408E+00 9.3895E-03 2.2702E-02 C3 3 BOND = 0.2306 ANGLE = 0.0893 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4967 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 422 -4.3408E+00 1.3074E-02 4.5623E-02 C3 3 BOND = 0.2308 ANGLE = 0.0893 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4965 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 423 -4.3408E+00 9.3482E-03 1.8881E-02 H9 17 BOND = 0.2312 ANGLE = 0.0892 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4962 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 424 -4.3408E+00 1.2870E-02 2.4207E-02 C1 1 BOND = 0.2317 ANGLE = 0.0891 DIHED = 0.0015 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9135 1-4 VDW = 4.4958 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 425 -4.3409E+00 1.4982E-02 3.5768E-02 H9 17 BOND = 0.2317 ANGLE = 0.0891 DIHED = 0.0015 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9136 1-4 VDW = 4.4960 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 426 -4.3391E+00 3.2074E-01 9.7813E-01 C2 2 BOND = 0.2347 ANGLE = 0.0902 DIHED = 0.0015 VDWAALS = -0.5182 EEL = 3.3428 EGB = -3.9105 1-4 VDW = 4.4903 1-4 EEL = -8.0698 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 427 -4.3406E+00 1.0104E-01 2.6214E-01 C1 1 BOND = 0.2277 ANGLE = 0.0898 DIHED = 0.0014 VDWAALS = -0.5182 EEL = 3.3421 EGB = -3.9125 1-4 VDW = 4.4986 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 428 -4.3405E+00 1.9815E-01 5.2127E-01 C1 1 BOND = 0.2274 ANGLE = 0.0904 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3415 EGB = -3.9140 1-4 VDW = 4.4999 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 429 -4.3409E+00 7.4929E-02 2.1840E-01 C2 2 BOND = 0.2291 ANGLE = 0.0895 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4981 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 430 3.8249E+03 7.7440E+02 2.5496E+03 C3 3 BOND = 2746.4167 ANGLE = 693.5884 DIHED = 4.4228 VDWAALS = -0.4010 EEL = 3.1704 EGB = -3.3652 1-4 VDW = 387.7663 1-4 EEL = -6.7478 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 431 -4.3409E+00 4.3827E-02 1.1815E-01 C1 1 BOND = 0.2298 ANGLE = 0.0893 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4973 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 432 -4.3409E+00 1.6912E-02 3.5462E-02 C8 8 BOND = 0.2295 ANGLE = 0.0894 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4976 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 433 -4.3409E+00 1.0900E-02 2.1461E-02 H2 10 BOND = 0.2298 ANGLE = 0.0893 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4973 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 434 -4.3409E+00 1.0416E-02 2.3611E-02 C8 8 BOND = 0.2303 ANGLE = 0.0891 DIHED = 0.0014 VDWAALS = -0.5181 EEL = 3.3419 EGB = -3.9133 1-4 VDW = 4.4970 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 435 -4.3409E+00 7.9383E-03 1.6172E-02 H8 16 BOND = 0.2306 ANGLE = 0.0890 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9134 1-4 VDW = 4.4967 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 436 -4.3409E+00 1.1861E-02 2.8208E-02 C3 3 BOND = 0.2313 ANGLE = 0.0888 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9135 1-4 VDW = 4.4963 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 437 -4.3409E+00 2.4026E-02 6.7317E-02 C1 1 BOND = 0.2322 ANGLE = 0.0887 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9136 1-4 VDW = 4.4956 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 438 -4.3409E+00 1.6700E-02 4.7963E-02 C6 6 BOND = 0.2319 ANGLE = 0.0888 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9136 1-4 VDW = 4.4958 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 439 -4.3409E+00 1.4049E-02 3.6897E-02 H1 9 BOND = 0.2324 ANGLE = 0.0887 DIHED = 0.0015 VDWAALS = -0.5180 EEL = 3.3419 EGB = -3.9137 1-4 VDW = 4.4955 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 440 -4.3409E+00 2.5550E-02 6.2590E-02 H1 9 BOND = 0.2332 ANGLE = 0.0886 DIHED = 0.0015 VDWAALS = -0.5179 EEL = 3.3419 EGB = -3.9138 1-4 VDW = 4.4948 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 441 -4.3410E+00 2.1661E-02 6.1387E-02 H7 15 BOND = 0.2339 ANGLE = 0.0884 DIHED = 0.0015 VDWAALS = -0.5179 EEL = 3.3419 EGB = -3.9139 1-4 VDW = 4.4944 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 442 -4.3410E+00 4.0656E-02 1.1739E-01 C7 7 BOND = 0.2358 ANGLE = 0.0877 DIHED = 0.0015 VDWAALS = -0.5178 EEL = 3.3419 EGB = -3.9143 1-4 VDW = 4.4933 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 443 -4.3411E+00 4.9949E-02 1.5815E-01 C5 5 BOND = 0.2364 ANGLE = 0.0880 DIHED = 0.0015 VDWAALS = -0.5178 EEL = 3.3418 EGB = -3.9145 1-4 VDW = 4.4924 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 444 -4.3411E+00 7.4878E-02 2.4293E-01 C5 5 BOND = 0.2367 ANGLE = 0.0882 DIHED = 0.0015 VDWAALS = -0.5177 EEL = 3.3417 EGB = -3.9146 1-4 VDW = 4.4918 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 445 -4.3412E+00 5.9252E-02 1.3139E-01 C6 6 BOND = 0.2362 ANGLE = 0.0883 DIHED = 0.0015 VDWAALS = -0.5177 EEL = 3.3417 EGB = -3.9147 1-4 VDW = 4.4922 1-4 EEL = -8.0687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 446 -4.3413E+00 9.6863E-02 2.6754E-01 C2 2 BOND = 0.2354 ANGLE = 0.0886 DIHED = 0.0015 VDWAALS = -0.5175 EEL = 3.3417 EGB = -3.9150 1-4 VDW = 4.4928 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 447 -4.3416E+00 6.5525E-02 1.7516E-01 H7 15 BOND = 0.2332 ANGLE = 0.0870 DIHED = 0.0015 VDWAALS = -0.5172 EEL = 3.3414 EGB = -3.9152 1-4 VDW = 4.4960 1-4 EEL = -8.0684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 448 -4.3416E+00 7.3483E-02 1.9322E-01 H7 15 BOND = 0.2329 ANGLE = 0.0868 DIHED = 0.0015 VDWAALS = -0.5172 EEL = 3.3414 EGB = -3.9152 1-4 VDW = 4.4964 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 449 -4.3418E+00 6.6381E-02 1.9093E-01 C6 6 BOND = 0.2338 ANGLE = 0.0853 DIHED = 0.0016 VDWAALS = -0.5169 EEL = 3.3417 EGB = -3.9142 1-4 VDW = 4.4955 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -4.3418E+00 7.9398E-02 2.5975E-01 C6 6 BOND = 0.2340 ANGLE = 0.0850 DIHED = 0.0016 VDWAALS = -0.5169 EEL = 3.3418 EGB = -3.9139 1-4 VDW = 4.4953 1-4 EEL = -8.0686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 451 -4.3406E+00 3.5730E-01 1.1226E+00 C6 6 BOND = 0.2291 ANGLE = 0.0870 DIHED = 0.0016 VDWAALS = -0.5169 EEL = 3.3412 EGB = -3.9155 1-4 VDW = 4.5014 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 452 -4.3419E+00 1.0091E-01 2.5337E-01 C5 5 BOND = 0.2304 ANGLE = 0.0857 DIHED = 0.0016 VDWAALS = -0.5169 EEL = 3.3416 EGB = -3.9145 1-4 VDW = 4.4990 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 453 -4.3418E+00 1.6648E-01 4.9730E-01 C6 6 BOND = 0.2350 ANGLE = 0.0837 DIHED = 0.0016 VDWAALS = -0.5169 EEL = 3.3422 EGB = -3.9128 1-4 VDW = 4.4944 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 454 -4.3421E+00 4.0462E-02 1.0755E-01 C3 3 BOND = 0.2326 ANGLE = 0.0844 DIHED = 0.0016 VDWAALS = -0.5170 EEL = 3.3420 EGB = -3.9134 1-4 VDW = 4.4966 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 455 1.5091E+06 3.8355E+06 1.4206E+07 C5 5 BOND = 5221.8318 ANGLE = 801.4207 DIHED = 40.7193 VDWAALS = 6.1512 EEL = 1.7815 EGB = -10.1254 1-4 VDW = 1503012.7544 1-4 EEL = -5.5302 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 456 1.9301E+03 5.7049E+02 1.7955E+03 C3 3 BOND = 1392.4855 ANGLE = 253.6238 DIHED = 1.9753 VDWAALS = -0.1276 EEL = 2.4467 EGB = -6.9295 1-4 VDW = 294.0809 1-4 EEL = -7.4275 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 457 -4.3422E+00 3.8466E-02 1.0360E-01 C2 2 BOND = 0.2310 ANGLE = 0.0853 DIHED = 0.0016 VDWAALS = -0.5170 EEL = 3.3418 EGB = -3.9139 1-4 VDW = 4.4980 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 458 -4.3422E+00 3.0474E-02 7.9449E-02 C2 2 BOND = 0.2313 ANGLE = 0.0851 DIHED = 0.0016 VDWAALS = -0.5170 EEL = 3.3418 EGB = -3.9138 1-4 VDW = 4.4978 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 459 -4.3422E+00 3.2052E-02 9.0065E-02 C5 5 BOND = 0.2310 ANGLE = 0.0852 DIHED = 0.0016 VDWAALS = -0.5171 EEL = 3.3418 EGB = -3.9138 1-4 VDW = 4.4980 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 460 -4.3422E+00 6.7262E-02 2.1726E-01 C5 5 BOND = 0.2305 ANGLE = 0.0855 DIHED = 0.0016 VDWAALS = -0.5172 EEL = 3.3419 EGB = -3.9138 1-4 VDW = 4.4985 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 461 -4.3423E+00 5.8275E-02 1.8956E-01 C5 5 BOND = 0.2303 ANGLE = 0.0857 DIHED = 0.0016 VDWAALS = -0.5174 EEL = 3.3419 EGB = -3.9136 1-4 VDW = 4.4985 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 462 -4.3426E+00 9.2855E-02 2.6141E-01 C3 3 BOND = 0.2291 ANGLE = 0.0869 DIHED = 0.0016 VDWAALS = -0.5184 EEL = 3.3422 EGB = -3.9130 1-4 VDW = 4.4985 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 463 -4.3424E+00 1.5186E-01 4.6529E-01 C1 1 BOND = 0.2277 ANGLE = 0.0880 DIHED = 0.0016 VDWAALS = -0.5196 EEL = 3.3425 EGB = -3.9125 1-4 VDW = 4.5000 1-4 EEL = -8.0702 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 464 -4.3427E+00 3.7038E-02 1.1241E-01 H7 15 BOND = 0.2284 ANGLE = 0.0873 DIHED = 0.0016 VDWAALS = -0.5189 EEL = 3.3423 EGB = -3.9128 1-4 VDW = 4.4992 1-4 EEL = -8.0698 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 465 -4.3427E+00 1.5582E-02 3.1270E-02 C6 6 BOND = 0.2285 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5190 EEL = 3.3422 EGB = -3.9130 1-4 VDW = 4.4992 1-4 EEL = -8.0697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 466 -4.3427E+00 1.6655E-02 4.3228E-02 C6 6 BOND = 0.2285 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5190 EEL = 3.3422 EGB = -3.9130 1-4 VDW = 4.4992 1-4 EEL = -8.0697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 467 -4.3428E+00 1.2264E-02 2.9700E-02 C6 6 BOND = 0.2292 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5190 EEL = 3.3422 EGB = -3.9132 1-4 VDW = 4.4986 1-4 EEL = -8.0696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 468 -4.3428E+00 1.6104E-02 3.5878E-02 C8 8 BOND = 0.2305 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3422 EGB = -3.9134 1-4 VDW = 4.4975 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 469 -4.3427E+00 4.2158E-02 1.1427E-01 C5 5 BOND = 0.2327 ANGLE = 0.0870 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3420 EGB = -3.9137 1-4 VDW = 4.4960 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 470 -4.3428E+00 1.1962E-02 2.6390E-02 H9 17 BOND = 0.2313 ANGLE = 0.0873 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3421 EGB = -3.9135 1-4 VDW = 4.4969 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 471 -4.3428E+00 1.0828E-02 2.5297E-02 C8 8 BOND = 0.2317 ANGLE = 0.0873 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3421 EGB = -3.9136 1-4 VDW = 4.4966 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 472 -4.3428E+00 1.3827E-02 3.4505E-02 C1 1 BOND = 0.2318 ANGLE = 0.0873 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3421 EGB = -3.9136 1-4 VDW = 4.4965 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 473 -4.3428E+00 1.1299E-02 2.7603E-02 C8 8 BOND = 0.2321 ANGLE = 0.0874 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3420 EGB = -3.9136 1-4 VDW = 4.4962 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 474 -4.3428E+00 1.9272E-02 5.6497E-02 C2 2 BOND = 0.2327 ANGLE = 0.0879 DIHED = 0.0016 VDWAALS = -0.5193 EEL = 3.3419 EGB = -3.9138 1-4 VDW = 4.4953 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 475 -4.3428E+00 2.9097E-02 8.6261E-02 C6 6 BOND = 0.2321 ANGLE = 0.0882 DIHED = 0.0016 VDWAALS = -0.5194 EEL = 3.3417 EGB = -3.9140 1-4 VDW = 4.4959 1-4 EEL = -8.0689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 476 -4.3401E+00 5.4390E-01 1.7356E+00 C7 7 BOND = 0.2348 ANGLE = 0.0878 DIHED = 0.0017 VDWAALS = -0.5191 EEL = 3.3424 EGB = -3.9120 1-4 VDW = 4.4935 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 477 -4.3424E+00 1.9015E-01 5.7679E-01 C6 6 BOND = 0.2317 ANGLE = 0.0870 DIHED = 0.0017 VDWAALS = -0.5191 EEL = 3.3424 EGB = -3.9124 1-4 VDW = 4.4957 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 478 -4.3424E+00 2.2386E-01 7.8998E-01 C7 7 BOND = 0.2292 ANGLE = 0.0870 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3421 EGB = -3.9133 1-4 VDW = 4.4997 1-4 EEL = -8.0697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 479 -4.3428E+00 2.5486E-02 5.8329E-02 C5 5 BOND = 0.2294 ANGLE = 0.0873 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3421 EGB = -3.9132 1-4 VDW = 4.4986 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 480 1.4188E+04 1.1005E+03 3.0614E+03 C3 3 BOND = 12605.1799 ANGLE = 1428.9451 DIHED = 107.5836 VDWAALS = -0.5087 EEL = 4.7843 EGB = -3.9981 1-4 VDW = 55.3307 1-4 EEL = -9.4942 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 481 -4.3428E+00 2.9695E-02 8.5198E-02 C1 1 BOND = 0.2307 ANGLE = 0.0874 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3422 EGB = -3.9131 1-4 VDW = 4.4971 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 482 -4.3428E+00 1.9880E-02 5.5832E-02 C1 1 BOND = 0.2303 ANGLE = 0.0874 DIHED = 0.0016 VDWAALS = -0.5191 EEL = 3.3422 EGB = -3.9131 1-4 VDW = 4.4975 1-4 EEL = -8.0695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 483 -4.3428E+00 1.4659E-02 3.9235E-02 C2 2 BOND = 0.2307 ANGLE = 0.0874 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3421 EGB = -3.9133 1-4 VDW = 4.4972 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 484 -4.3428E+00 1.3835E-02 3.6558E-02 C2 2 BOND = 0.2306 ANGLE = 0.0874 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3421 EGB = -3.9133 1-4 VDW = 4.4972 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 485 -4.3428E+00 1.0596E-02 2.7972E-02 C6 6 BOND = 0.2306 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3421 EGB = -3.9134 1-4 VDW = 4.4975 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 486 -4.3428E+00 1.0334E-02 2.7455E-02 C6 6 BOND = 0.2306 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3421 EGB = -3.9134 1-4 VDW = 4.4975 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 487 -4.3428E+00 8.9516E-03 1.9029E-02 H5 13 BOND = 0.2308 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3421 EGB = -3.9135 1-4 VDW = 4.4973 1-4 EEL = -8.0694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 488 -4.3429E+00 1.7734E-02 3.6009E-02 C8 8 BOND = 0.2312 ANGLE = 0.0877 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3420 EGB = -3.9136 1-4 VDW = 4.4967 1-4 EEL = -8.0693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 489 -4.3429E+00 1.6167E-02 4.6489E-02 C5 5 BOND = 0.2319 ANGLE = 0.0877 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3420 EGB = -3.9138 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 490 -4.3429E+00 1.6763E-02 4.9240E-02 C5 5 BOND = 0.2320 ANGLE = 0.0877 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3420 EGB = -3.9138 1-4 VDW = 4.4961 1-4 EEL = -8.0692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 491 -4.3429E+00 1.6899E-02 3.7597E-02 C7 7 BOND = 0.2323 ANGLE = 0.0875 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3419 EGB = -3.9139 1-4 VDW = 4.4960 1-4 EEL = -8.0691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 492 -4.3429E+00 2.6814E-02 6.7411E-02 C8 8 BOND = 0.2326 ANGLE = 0.0874 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3419 EGB = -3.9140 1-4 VDW = 4.4959 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 493 -4.3429E+00 2.4213E-02 5.6951E-02 H7 15 BOND = 0.2331 ANGLE = 0.0873 DIHED = 0.0016 VDWAALS = -0.5192 EEL = 3.3419 EGB = -3.9140 1-4 VDW = 4.4954 1-4 EEL = -8.0690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 494 -4.3430E+00 5.4571E-02 1.5600E-01 H7 15 BOND = 0.2361 ANGLE = 0.0866 DIHED = 0.0017 VDWAALS = -0.5191 EEL = 3.3418 EGB = -3.9142 1-4 VDW = 4.4930 1-4 EEL = -8.0688 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 495 -4.3431E+00 5.3977E-02 1.5129E-01 C1 1 BOND = 0.2367 ANGLE = 0.0866 DIHED = 0.0017 VDWAALS = -0.5190 EEL = 3.3416 EGB = -3.9144 1-4 VDW = 4.4922 1-4 EEL = -8.0685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 496 -4.3431E+00 7.6527E-02 2.2718E-01 C1 1 BOND = 0.2371 ANGLE = 0.0866 DIHED = 0.0018 VDWAALS = -0.5189 EEL = 3.3415 EGB = -3.9145 1-4 VDW = 4.4918 1-4 EEL = -8.0683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 497 -4.3433E+00 5.4061E-02 1.2484E-01 C3 3 BOND = 0.2356 ANGLE = 0.0859 DIHED = 0.0018 VDWAALS = -0.5188 EEL = 3.3413 EGB = -3.9146 1-4 VDW = 4.4935 1-4 EEL = -8.0680 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 498 -4.3434E+00 7.2982E-02 2.1505E-01 C5 5 BOND = 0.2340 ANGLE = 0.0851 DIHED = 0.0019 VDWAALS = -0.5187 EEL = 3.3410 EGB = -3.9146 1-4 VDW = 4.4956 1-4 EEL = -8.0677 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 499 -4.3435E+00 1.4166E-01 4.3042E-01 C3 3 BOND = 0.2332 ANGLE = 0.0836 DIHED = 0.0018 VDWAALS = -0.5185 EEL = 3.3411 EGB = -3.9133 1-4 VDW = 4.4958 1-4 EEL = -8.0672 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -4.3436E+00 8.0283E-02 2.3590E-01 C3 3 BOND = 0.2334 ANGLE = 0.0842 DIHED = 0.0018 VDWAALS = -0.5186 EEL = 3.3411 EGB = -3.9138 1-4 VDW = 4.4957 1-4 EEL = -8.0674 RESTRAINT = 0.0000 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 500 -4.3436E+00 8.0283E-02 2.3590E-01 C3 3 BOND = 0.2334 ANGLE = 0.0842 DIHED = 0.0018 VDWAALS = -0.5186 EEL = 3.3411 EGB = -3.9138 1-4 VDW = 4.4957 1-4 EEL = -8.0674 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Read coords time 0.00 ( 0.18% of Total) | Fast Water setup 0.00 ( 0.01% of Total) | Calc gb radii 0.03 (33.08% of Gen B) | Calc gb diag 0.03 (38.36% of Gen B) | Calc gb off-diag 0.02 (27.88% of Gen B) | Other 0.00 ( 0.68% of Gen B) | Gen Born time 0.08 (100.0% of Nonbo) | IPS excludes 0.00 ( 0.07% of Nonbo) | Nonbond force 0.08 (80.13% of Force) | Bond/Angle/Dihedral 0.02 (19.19% of Force) | Other 0.00 ( 0.67% of Force) | Force time 0.10 (100.0% of Runmd) | Runmd Time 0.10 (58.88% of Total) | Other 0.07 (40.94% of Total) | Total time 0.17 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 06:55:52.216 on 06/25/2009 | Setup done at 06:55:52.219 on 06/25/2009 | Run done at 06:55:52.385 on 06/25/2009 | wallclock() was called 9008 times