------------------------------------------------------- Amber 6 SANDER Scripps/UCSF 1999 ------------------------------------------------------- | Sun Jul 18 12:31:06 2004 [-O]verwriting output File Assignments: |MDIN : alawat_min1.in |MDOUT: alawat_min1.out |INPCR: ala_wat.inpcrd |PARM : ala_wat.prmtop |RESTR: alawat_min1.rst |REFC : ala_wat.inpcrd |MDVEL: mdvel |MDEN : mden |MDCRD: mdcrd |MDINF: mdinfo Here is the input file: Initial Minimization of ala10 in wat box of 8A wit restraints &cntrl imin=1, maxcyc=15000, ncyc=4000, drms=0.001, ntb=1, ntr=1, cut=10, ntpr=50, &end Input for restraints (1-12) 10 RES 1 12 END END ------------------------------------------------------------------------------- Initial Minimization of ala10 in wat box of 8A wit restraints 1. RESOURCE USE: getting box info from bottom of parm getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found EWALD SPECIFIC INPUT: ------------------------------------------------- NO EWALD INPUT FOUND: USING DEFAULTS ------------------------------------------------- Largest sphere to fit in unit cell has radius = 15.675 Calculating ew_coeff from dsum_tol,cutoff Box X = 37.435 Box Y = 35.779 Box Z = 31.349 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 40 NFFT2 = 36 NFFT3 = 32 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 NATOM = 2287 NTYPES = 9 NBONH = 2232 MBONA = 54 NTHETH = 124 MTHETA = 74 NPHIH = 221 MPHIA = 143 NHPARM = 0 NPARM = 0 NNB = 3476 NRES = 737 NBONA = 54 NTHETA = 74 NPHIA = 143 NUMBND = 10 NUMANG = 16 NPTRA = 16 NATYP = 9 NPHB = 1 IFBOX = 1 NMXRS = 10 IFCAP = 0 EWALD MEMORY USE: | Total heap storage needed = 633 | Adjacent nonbond minimum mask = 3476 | Max number of pointers = 25 | List build maxmask = 6952 | Maximage = 3348 EWALD LOCMEM POINTER OFFSETS | Real memory needed by PME = 633 | Size of EEDTABLE = 20632 | Real memory needed by EEDTABLE = 82528 | Integer memory needed by ADJ = 6952 | Integer memory used by local nonb= 100344 | Real memory used by local nonb = 37488 | MAX NONBOND PAIRS = 5000000 | Memory Use Allocated Used | Real 2500000 253563 | Hollerith 600000 14461 | Integer 2000000 224670 | Max Nonbonded Pairs: 5000000 BOX TYPE: RECTILINEAR 2. CONTROL DATA FOR THE RUN TIMLIM= 999999. IREST = 0 IBELLY= 0 IMIN = 1 IPOL = 0 NTX = 1 NTXO = 1 IG = 71277 TEMPI = 0.00 HEAT = 0.000 NTB = 1 BOXX = 37.435 BOXY = 35.779 BOXZ = 31.349 NTT = 0 TEMP0 = 300.000 DTEMP = 0.000 TAUTP = 1.000 VLIMIT= 0.000 NTP = 0 PRES0 = 1.000 COMP = 44.600 TAUP = 0.200 NPSCAL= 0 NTCM = 0 NSCM = 9999999 NSTLIM= 1 NTU = 1 T = 0.000 DT = 0.00100 NTC = 1 TOL = 0.00001 JFASTW = 0 NTF = 1 NSNB = 25 CUT = 10.000 SCNB = 2.000 SCEE = 1.200 DIELC = 1.000 NTPR = 50 NTWR = 50 NTWX = 0 NTWV = 0 NTWE = 0 IOUTFM= 0 NTWPRT= 0 NTWPR0= 0 NTAVE= 0 NTR = 1 NTRX = 1 TAUR = 0.00000 NMROPT= 0 PENCUT= 0.10000 IVCAP = 0 MATCAP= 0 FCAP = 1.500 OTHER DATA: IFCAP = 0 NATCAP= 0 CUTCAP= 0.000 XCAP = 0.000 YCAP = 0.000 ZCAP = 0.000 VRAND= 0 NATOM = 2287 NRES = 737 MAXCYC=15000 NCYC = 4000 NTMIN = 1 DX0 = 0.010000 DXM = 0.50000 DRMS = 0.00100 Water definition for fast triangulated model: Resname = WAT ; Oxygen_name = O ; Hyd1_name = H1 ; Hyd2_name = H2 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: Input for restraints (1-12) GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000 GRP 1 RES 1 TO 12 Number of atoms in this group = 112 ----- END OF GROUP READ ----- 3. ATOMIC COORDINATES AND VELOCITIES begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 725 Sum of charges from parm topology file = -0.00000001 Forcing neutrality... --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.3242E-14 at 2.436720 | CHECK d/dx switch(x): max rel err = 0.8030E-11 at 2.732560 --------------------------------------------------- Total number of mask terms = 2750 Total number of mask terms = 5500 | Total Ewald setup time = 0.11999999 ------------------------------------------------------------------------------ NSTEP ENERGY RMS GMAX NAME NUMBER 1 -5.0139E+03 1.0687E+01 4.7202E+01 O 1379 BOND = 0.0670 ANGLE = 3.0754 DIHED = 68.3570 VDWAALS = 589.8187 EEL = -6423.6557 HBOND = 0.0000 1-4 VDW = 32.7010 1-4 EEL = 715.6957 CONSTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -6.2108E+03 2.1280E+00 7.8027E+00 H1 1830 BOND = 371.7055 ANGLE = 2.7424 DIHED = 69.7523 VDWAALS = 656.0726 EEL = -8042.2773 HBOND = 0.0000 1-4 VDW = 26.1625 1-4 EEL = 702.7315 CONSTRAINT = 2.3501 EAMBER = -6213.1104 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -6.5170E+03 2.1091E+00 8.5205E+00 H1 1914 BOND = 352.3594 ANGLE = 2.7558 DIHED = 69.9066 VDWAALS = 762.0239 EEL = -8433.5812 HBOND = 0.0000 1-4 VDW = 25.3554 1-4 EEL = 700.5961 CONSTRAINT = 3.5861 EAMBER = -6520.5838 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -6.6930E+03 3.0499E+00 1.4851E+01 H1 1914 BOND = 366.0344 ANGLE = 2.7669 DIHED = 69.9167 VDWAALS = 859.7848 EEL = -8720.8424 HBOND = 0.0000 1-4 VDW = 25.2163 1-4 EEL = 700.1852 CONSTRAINT = 3.9495 EAMBER = -6696.9379 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -6.8303E+03 1.7903E+00 9.7281E+00 H1 1914 BOND = 459.2691 ANGLE = 2.8104 DIHED = 69.8961 VDWAALS = 944.4517 EEL = -9036.0640 HBOND = 0.0000 1-4 VDW = 25.1970 1-4 EEL = 700.0641 CONSTRAINT = 4.0637 EAMBER = -6834.3757 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -6.9345E+03 8.4596E-01 3.9367E+00 H2 1822 BOND = 435.0116 ANGLE = 2.7845 DIHED = 69.9022 VDWAALS = 1015.8918 EEL = -9187.4272 HBOND = 0.0000 1-4 VDW = 25.1863 1-4 EEL = 700.0553 CONSTRAINT = 4.1006 EAMBER = -6938.5955 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -7.0171E+03 1.5784E+00 1.0084E+01 H2 1822 BOND = 436.7758 ANGLE = 2.7798 DIHED = 69.9055 VDWAALS = 1076.8905 EEL = -9332.7934 HBOND = 0.0000 1-4 VDW = 25.1825 1-4 EEL = 700.0482 CONSTRAINT = 4.1142 EAMBER = -7021.2112 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -7.0892E+03 5.1538E-01 3.1463E+00 H1 1323 BOND = 474.7703 ANGLE = 2.7903 DIHED = 69.8989 VDWAALS = 1128.1623 EEL = -9494.1887 HBOND = 0.0000 1-4 VDW = 25.1867 1-4 EEL = 700.0471 CONSTRAINT = 4.1201 EAMBER = -7093.3332 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -7.1509E+03 1.3410E+00 9.7630E+00 H1 1914 BOND = 506.3659 ANGLE = 2.8138 DIHED = 69.8942 VDWAALS = 1175.1977 EEL = -9634.5816 HBOND = 0.0000 1-4 VDW = 25.1900 1-4 EEL = 700.0585 CONSTRAINT = 4.1247 EAMBER = -7155.0614 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -7.2063E+03 6.1404E-01 3.7551E+00 C 105 BOND = 486.1996 ANGLE = 2.7829 DIHED = 69.9026 VDWAALS = 1215.5521 EEL = -9710.0931 HBOND = 0.0000 1-4 VDW = 25.1858 1-4 EEL = 700.0395 CONSTRAINT = 4.1265 EAMBER = -7210.4306 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -7.2536E+03 1.1265E+00 1.0624E+01 C 105 BOND = 485.9831 ANGLE = 2.7857 DIHED = 69.9062 VDWAALS = 1251.6581 EEL = -9793.2795 HBOND = 0.0000 1-4 VDW = 25.1846 1-4 EEL = 700.0225 CONSTRAINT = 4.1294 EAMBER = -7257.7393 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -7.2951E+03 1.6717E+00 1.9473E+01 C 105 BOND = 486.6285 ANGLE = 2.8091 DIHED = 69.9101 VDWAALS = 1284.1605 EEL = -9867.8939 HBOND = 0.0000 1-4 VDW = 25.1836 1-4 EEL = 699.9949 CONSTRAINT = 4.1335 EAMBER = -7299.2073 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -7.3358E+03 9.7538E-01 1.2830E+01 C 105 BOND = 531.5080 ANGLE = 2.8288 DIHED = 69.8951 VDWAALS = 1312.8454 EEL = -9982.2858 HBOND = 0.0000 1-4 VDW = 25.1906 1-4 EEL = 700.0890 CONSTRAINT = 4.1379 EAMBER = -7339.9289 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -7.3704E+03 1.4011E+00 2.2524E+01 C 105 BOND = 545.0420 ANGLE = 2.8877 DIHED = 69.8926 VDWAALS = 1338.3342 EEL = -10056.0446 HBOND = 0.0000 1-4 VDW = 25.1916 1-4 EEL = 700.1249 CONSTRAINT = 4.1442 EAMBER = -7374.5716 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -7.4060E+03 4.7237E-01 6.6697E+00 C 105 BOND = 524.6271 ANGLE = 2.7859 DIHED = 69.9031 VDWAALS = 1361.3441 EEL = -10094.0401 HBOND = 0.0000 1-4 VDW = 25.1877 1-4 EEL = 700.0264 CONSTRAINT = 4.1442 EAMBER = -7410.1658 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -7.4378E+03 3.5498E-01 2.8222E+00 C 105 BOND = 535.7016 ANGLE = 2.7976 DIHED = 69.9008 VDWAALS = 1381.8141 EEL = -10157.3873 HBOND = 0.0000 1-4 VDW = 25.1879 1-4 EEL = 700.0625 CONSTRAINT = 4.1492 EAMBER = -7441.9228 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -7.4680E+03 6.8552E-01 1.5905E+01 C 105 BOND = 546.4146 ANGLE = 2.8486 DIHED = 69.8984 VDWAALS = 1400.8055 EEL = -10217.3951 HBOND = 0.0000 1-4 VDW = 25.1877 1-4 EEL = 700.1160 CONSTRAINT = 4.1561 EAMBER = -7472.1243 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -7.4960E+03 1.0340E+00 2.7397E+01 C 105 BOND = 554.8735 ANGLE = 2.9259 DIHED = 69.8966 VDWAALS = 1418.1361 EEL = -10271.3409 HBOND = 0.0000 1-4 VDW = 25.1887 1-4 EEL = 700.1666 CONSTRAINT = 4.1644 EAMBER = -7500.1535 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -7.5243E+03 3.2602E-01 2.7096E+00 C 105 BOND = 547.4642 ANGLE = 2.7920 DIHED = 69.9036 VDWAALS = 1434.4507 EEL = -10308.2786 HBOND = 0.0000 1-4 VDW = 25.1883 1-4 EEL = 700.0463 CONSTRAINT = 4.1638 EAMBER = -7528.4335 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -7.5506E+03 8.8652E-01 2.6147E+01 C 105 BOND = 546.9350 ANGLE = 2.8485 DIHED = 69.9092 VDWAALS = 1450.6224 EEL = -10350.2155 HBOND = 0.0000 1-4 VDW = 25.1901 1-4 EEL = 699.9494 CONSTRAINT = 4.1708 EAMBER = -7554.7609 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -7.5751E+03 1.2897E+00 4.0742E+01 C 105 BOND = 550.0414 ANGLE = 2.9578 DIHED = 69.9128 VDWAALS = 1466.1911 EEL = -10393.4416 HBOND = 0.0000 1-4 VDW = 25.1925 1-4 EEL = 699.8853 CONSTRAINT = 4.1795 EAMBER = -7579.2608 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -7.6005E+03 7.7619E-01 2.3724E+01 C 105 BOND = 565.0550 ANGLE = 2.8989 DIHED = 69.9008 VDWAALS = 1481.4846 EEL = -10449.3626 HBOND = 0.0000 1-4 VDW = 25.1879 1-4 EEL = 700.1699 CONSTRAINT = 4.1821 EAMBER = -7604.6656 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -7.6227E+03 1.0975E+00 3.5685E+01 C 105 BOND = 570.3980 ANGLE = 3.0090 DIHED = 69.9004 VDWAALS = 1496.4016 EEL = -10492.0351 HBOND = 0.0000 1-4 VDW = 25.1871 1-4 EEL = 700.2273 CONSTRAINT = 4.1904 EAMBER = -7626.9116 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -7.6455E+03 3.7555E-01 8.9099E+00 C 105 BOND = 567.2408 ANGLE = 2.7961 DIHED = 69.9069 VDWAALS = 1511.0061 EEL = -10525.8130 HBOND = 0.0000 1-4 VDW = 25.1896 1-4 EEL = 700.0273 CONSTRAINT = 4.1844 EAMBER = -7649.6462 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -7.6649E+03 9.1748E-01 3.0559E+01 C 105 BOND = 569.4722 ANGLE = 2.8776 DIHED = 69.9110 VDWAALS = 1524.9368 EEL = -10561.4522 HBOND = 0.0000 1-4 VDW = 25.1931 1-4 EEL = 699.9292 CONSTRAINT = 4.1902 EAMBER = -7669.1323 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -7.6841E+03 5.2909E-01 1.6474E+01 C 105 BOND = 576.0355 ANGLE = 2.8568 DIHED = 69.9051 VDWAALS = 1537.7175 EEL = -10600.1869 HBOND = 0.0000 1-4 VDW = 25.1856 1-4 EEL = 700.1448 CONSTRAINT = 4.1920 EAMBER = -7688.3416 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -7.7014E+03 8.0391E-01 2.7166E+01 C 105 BOND = 579.7591 ANGLE = 2.9293 DIHED = 69.9047 VDWAALS = 1549.6742 EEL = -10633.1985 HBOND = 0.0000 1-4 VDW = 25.1846 1-4 EEL = 700.1947 CONSTRAINT = 4.1967 EAMBER = -7705.5519 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -7.7175E+03 1.1659E+00 4.0390E+01 C 105 BOND = 583.5803 ANGLE = 3.0596 DIHED = 69.9045 VDWAALS = 1560.9794 EEL = -10664.6720 HBOND = 0.0000 1-4 VDW = 25.1839 1-4 EEL = 700.2573 CONSTRAINT = 4.2033 EAMBER = -7721.7070 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -7.7343E+03 6.7794E-01 2.2834E+01 C 105 BOND = 582.1138 ANGLE = 2.8302 DIHED = 69.9103 VDWAALS = 1571.6078 EEL = -10690.1593 HBOND = 0.0000 1-4 VDW = 25.1922 1-4 EEL = 699.9659 CONSTRAINT = 4.1941 EAMBER = -7738.5392 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -7.7493E+03 9.9514E-01 3.4064E+01 C 105 BOND = 584.7260 ANGLE = 2.9042 DIHED = 69.9126 VDWAALS = 1581.9913 EEL = -10718.1593 HBOND = 0.0000 1-4 VDW = 25.1939 1-4 EEL = 699.9109 CONSTRAINT = 4.1971 EAMBER = -7753.5204 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -7.7652E+03 3.7315E-01 1.0122E+01 C 105 BOND = 588.0535 ANGLE = 2.8231 DIHED = 69.9074 VDWAALS = 1591.9568 EEL = -10747.4521 HBOND = 0.0000 1-4 VDW = 25.1867 1-4 EEL = 700.1181 CONSTRAINT = 4.1943 EAMBER = -7769.4066 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -7.7795E+03 2.5763E-01 4.2659E+00 C 105 BOND = 589.7205 ANGLE = 2.7952 DIHED = 69.9091 VDWAALS = 1601.1897 EEL = -10772.5030 HBOND = 0.0000 1-4 VDW = 25.1881 1-4 EEL = 700.0505 CONSTRAINT = 4.1923 EAMBER = -7783.6500 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -7.7932E+03 3.1474E-01 7.9306E+00 C 105 BOND = 591.7898 ANGLE = 2.7937 DIHED = 69.9093 VDWAALS = 1609.8984 EEL = -10797.0128 HBOND = 0.0000 1-4 VDW = 25.1891 1-4 EEL = 700.0331 CONSTRAINT = 4.1912 EAMBER = -7797.3994 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -7.8063E+03 7.3677E-01 2.4966E+01 C 105 BOND = 593.8557 ANGLE = 2.8427 DIHED = 69.9111 VDWAALS = 1618.1673 EEL = -10820.4492 HBOND = 0.0000 1-4 VDW = 25.1922 1-4 EEL = 699.9519 CONSTRAINT = 4.1915 EAMBER = -7810.5283 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -7.8195E+03 1.0595E+00 3.6681E+01 C 105 BOND = 596.2192 ANGLE = 2.9195 DIHED = 69.9126 VDWAALS = 1626.1911 EEL = -10843.9756 HBOND = 0.0000 1-4 VDW = 25.1951 1-4 EEL = 699.8951 CONSTRAINT = 4.1926 EAMBER = -7823.6429 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -7.8337E+03 6.1704E-01 1.9837E+01 C 105 BOND = 598.5903 ANGLE = 2.8725 DIHED = 69.9070 VDWAALS = 1633.8038 EEL = -10868.3953 HBOND = 0.0000 1-4 VDW = 25.1850 1-4 EEL = 700.1665 CONSTRAINT = 4.1892 EAMBER = -7837.8702 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -7.8466E+03 8.9998E-01 3.0683E+01 C 105 BOND = 601.0049 ANGLE = 2.9584 DIHED = 69.9068 VDWAALS = 1641.3434 EEL = -10891.4211 HBOND = 0.0000 1-4 VDW = 25.1829 1-4 EEL = 700.2174 CONSTRAINT = 4.1900 EAMBER = -7850.8073 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -7.8610E+03 3.3576E-01 9.0125E+00 C 105 BOND = 601.6794 ANGLE = 2.7919 DIHED = 69.9087 VDWAALS = 1649.1628 EEL = -10913.9327 HBOND = 0.0000 1-4 VDW = 25.1889 1-4 EEL = 700.0247 CONSTRAINT = 4.1801 EAMBER = -7865.1764 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -7.8739E+03 2.2827E-01 2.8271E+00 C 105 BOND = 603.5958 ANGLE = 2.7992 DIHED = 69.9078 VDWAALS = 1656.6191 EEL = -10936.2529 HBOND = 0.0000 1-4 VDW = 25.1861 1-4 EEL = 700.0812 CONSTRAINT = 4.1777 EAMBER = -7878.0637 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -7.8863E+03 4.4680E-01 1.4215E+01 C 105 BOND = 605.6318 ANGLE = 2.8392 DIHED = 69.9070 VDWAALS = 1663.9318 EEL = -10958.1074 HBOND = 0.0000 1-4 VDW = 25.1837 1-4 EEL = 700.1349 CONSTRAINT = 4.1764 EAMBER = -7890.4790 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -7.8979E+03 6.6569E-01 2.2400E+01 C 105 BOND = 607.6012 ANGLE = 2.8867 DIHED = 69.9063 VDWAALS = 1670.7286 EEL = -10978.5149 HBOND = 0.0000 1-4 VDW = 25.1827 1-4 EEL = 700.1745 CONSTRAINT = 4.1757 EAMBER = -7902.0348 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -7.9094E+03 2.0707E-01 2.0936E+00 H1 1785 BOND = 608.5729 ANGLE = 2.7892 DIHED = 69.9074 VDWAALS = 1677.0549 EEL = -10997.1275 HBOND = 0.0000 1-4 VDW = 25.1863 1-4 EEL = 700.0562 CONSTRAINT = 4.1688 EAMBER = -7913.5606 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -7.9202E+03 5.6690E-01 1.8508E+01 C 105 BOND = 610.2405 ANGLE = 2.8136 DIHED = 69.9088 VDWAALS = 1683.3493 EEL = -11015.8894 HBOND = 0.0000 1-4 VDW = 25.1889 1-4 EEL = 699.9746 CONSTRAINT = 4.1668 EAMBER = -7924.4137 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -7.9301E+03 8.2932E-01 2.8255E+01 C 105 BOND = 611.9627 ANGLE = 2.8587 DIHED = 69.9097 VDWAALS = 1689.2858 EEL = -11033.4286 HBOND = 0.0000 1-4 VDW = 25.1911 1-4 EEL = 699.9260 CONSTRAINT = 4.1662 EAMBER = -7934.2945 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -7.9403E+03 4.9106E-01 1.5744E+01 C 105 BOND = 613.3403 ANGLE = 2.8401 DIHED = 69.9063 VDWAALS = 1695.1602 EEL = -11051.0660 HBOND = 0.0000 1-4 VDW = 25.1828 1-4 EEL = 700.1394 CONSTRAINT = 4.1643 EAMBER = -7944.4969 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -7.9492E+03 7.0235E-01 2.3888E+01 C 105 BOND = 614.9712 ANGLE = 2.8936 DIHED = 69.9064 VDWAALS = 1700.9788 EEL = -11067.4371 HBOND = 0.0000 1-4 VDW = 25.1809 1-4 EEL = 700.1771 CONSTRAINT = 4.1650 EAMBER = -7953.3290 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -7.9582E+03 2.3871E-01 5.8371E+00 C 105 BOND = 615.7036 ANGLE = 2.7836 DIHED = 69.9078 VDWAALS = 1706.7990 EEL = -11082.8102 HBOND = 0.0000 1-4 VDW = 25.1859 1-4 EEL = 700.0319 CONSTRAINT = 4.1589 EAMBER = -7962.3985 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -7.9661E+03 5.8629E-01 2.0025E+01 C 105 BOND = 617.1601 ANGLE = 2.8094 DIHED = 69.9089 VDWAALS = 1712.5130 EEL = -11097.7830 HBOND = 0.0000 1-4 VDW = 25.1892 1-4 EEL = 699.9635 CONSTRAINT = 4.1588 EAMBER = -7970.2388 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -7.9739E+03 3.4161E-01 1.0889E+01 C 105 BOND = 618.3411 ANGLE = 2.8188 DIHED = 69.9073 VDWAALS = 1717.8823 EEL = -11112.3389 HBOND = 0.0000 1-4 VDW = 25.1810 1-4 EEL = 700.1074 CONSTRAINT = 4.1582 EAMBER = -7978.1010 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -7.9811E+03 5.1563E-01 1.7594E+01 C 105 BOND = 619.6623 ANGLE = 2.8511 DIHED = 69.9072 VDWAALS = 1723.0044 EEL = -11125.9534 HBOND = 0.0000 1-4 VDW = 25.1799 1-4 EEL = 700.1383 CONSTRAINT = 4.1587 EAMBER = -7985.2103 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -7.9882E+03 1.6456E-01 1.5551E+00 C 105 BOND = 620.4293 ANGLE = 2.7841 DIHED = 69.9081 VDWAALS = 1727.7638 EEL = -11138.4244 HBOND = 0.0000 1-4 VDW = 25.1840 1-4 EEL = 700.0480 CONSTRAINT = 4.1550 EAMBER = -7992.3071 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -7.9950E+03 4.2668E-01 1.4197E+01 C 105 BOND = 621.5940 ANGLE = 2.7898 DIHED = 69.9091 VDWAALS = 1732.5273 EEL = -11151.1309 HBOND = 0.0000 1-4 VDW = 25.1873 1-4 EEL = 699.9889 CONSTRAINT = 4.1543 EAMBER = -7999.1346 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -8.0012E+03 6.4817E-01 2.2238E+01 C 105 BOND = 622.7564 ANGLE = 2.8182 DIHED = 69.9099 VDWAALS = 1736.8399 EEL = -11162.8081 HBOND = 0.0000 1-4 VDW = 25.1886 1-4 EEL = 699.9467 CONSTRAINT = 4.1544 EAMBER = -8005.3485 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -8.0079E+03 2.2751E-01 5.8992E+00 C 105 BOND = 623.5409 ANGLE = 2.7971 DIHED = 69.9081 VDWAALS = 1741.0111 EEL = -11174.6128 HBOND = 0.0000 1-4 VDW = 25.1821 1-4 EEL = 700.0806 CONSTRAINT = 4.1530 EAMBER = -8012.0930 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -8.0143E+03 1.6559E-01 2.4756E+00 C 105 BOND = 624.4272 ANGLE = 2.7821 DIHED = 69.9088 VDWAALS = 1745.1120 EEL = -11185.8584 HBOND = 0.0000 1-4 VDW = 25.1836 1-4 EEL = 700.0401 CONSTRAINT = 4.1514 EAMBER = -8018.4046 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -8.0202E+03 2.0115E-01 4.8077E+00 C 105 BOND = 625.3201 ANGLE = 2.7807 DIHED = 69.9090 VDWAALS = 1748.9449 EEL = -11196.5066 HBOND = 0.0000 1-4 VDW = 25.1841 1-4 EEL = 700.0275 CONSTRAINT = 4.1505 EAMBER = -8024.3403 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -8.0258E+03 4.7593E-01 1.5922E+01 C 105 BOND = 626.3023 ANGLE = 2.7953 DIHED = 69.9099 VDWAALS = 1752.6379 EEL = -11206.7843 HBOND = 0.0000 1-4 VDW = 25.1863 1-4 EEL = 699.9723 CONSTRAINT = 4.1502 EAMBER = -8029.9802 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -8.0315E+03 1.4794E-01 1.3985E+00 O 1736 BOND = 627.0251 ANGLE = 2.7857 DIHED = 69.9091 VDWAALS = 1756.0093 EEL = -11216.6544 HBOND = 0.0000 1-4 VDW = 25.1825 1-4 EEL = 700.0555 CONSTRAINT = 4.1491 EAMBER = -8035.6871 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -8.0371E+03 4.0570E-01 1.3324E+01 C 105 BOND = 628.0356 ANGLE = 2.8240 DIHED = 69.9087 VDWAALS = 1759.3394 EEL = -11226.6233 HBOND = 0.0000 1-4 VDW = 25.1804 1-4 EEL = 700.1132 CONSTRAINT = 4.1498 EAMBER = -8041.2221 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -8.0422E+03 5.7678E-01 1.9579E+01 C 105 BOND = 628.9547 ANGLE = 2.8593 DIHED = 69.9088 VDWAALS = 1762.2419 EEL = -11235.6021 HBOND = 0.0000 1-4 VDW = 25.1794 1-4 EEL = 700.1431 CONSTRAINT = 4.1504 EAMBER = -8046.3150 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -8.0478E+03 1.9758E-01 4.9677E+00 C 105 BOND = 629.2957 ANGLE = 2.7783 DIHED = 69.9099 VDWAALS = 1764.9979 EEL = -11244.1816 HBOND = 0.0000 1-4 VDW = 25.1835 1-4 EEL = 700.0217 CONSTRAINT = 4.1461 EAMBER = -8051.9945 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -8.0530E+03 4.8943E-01 1.6408E+01 C 105 BOND = 630.0937 ANGLE = 2.7954 DIHED = 69.9109 VDWAALS = 1767.5067 EEL = -11252.6452 HBOND = 0.0000 1-4 VDW = 25.1855 1-4 EEL = 699.9644 CONSTRAINT = 4.1460 EAMBER = -8057.1886 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -8.0586E+03 1.4899E-01 1.7626E+00 C 105 BOND = 630.6322 ANGLE = 2.7845 DIHED = 69.9100 VDWAALS = 1769.8094 EEL = -11261.1603 HBOND = 0.0000 1-4 VDW = 25.1815 1-4 EEL = 700.0523 CONSTRAINT = 4.1452 EAMBER = -8062.7903 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -8.0640E+03 4.6441E-01 1.5800E+01 C 105 BOND = 631.4965 ANGLE = 2.8358 DIHED = 69.9100 VDWAALS = 1772.0616 EEL = -11269.7392 HBOND = 0.0000 1-4 VDW = 25.1785 1-4 EEL = 700.1191 CONSTRAINT = 4.1468 EAMBER = -8068.1377 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -8.0695E+03 1.9045E-01 4.6187E+00 C 105 BOND = 631.8615 ANGLE = 2.7756 DIHED = 69.9108 VDWAALS = 1774.2483 EEL = -11277.6769 HBOND = 0.0000 1-4 VDW = 25.1825 1-4 EEL = 700.0198 CONSTRAINT = 4.1437 EAMBER = -8073.6784 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -8.0749E+03 2.3789E-01 6.7890E+00 C 105 BOND = 632.4805 ANGLE = 2.7765 DIHED = 69.9112 VDWAALS = 1776.4972 EEL = -11285.8893 HBOND = 0.0000 1-4 VDW = 25.1825 1-4 EEL = 700.0078 CONSTRAINT = 4.1432 EAMBER = -8079.0336 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -8.0803E+03 1.5890E-01 2.6565E+00 C 105 BOND = 633.1187 ANGLE = 2.7846 DIHED = 69.9110 VDWAALS = 1778.8875 EEL = -11294.3719 HBOND = 0.0000 1-4 VDW = 25.1803 1-4 EEL = 700.0530 CONSTRAINT = 4.1431 EAMBER = -8084.4369 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -8.0855E+03 3.1087E-01 9.7336E+00 C 105 BOND = 633.8570 ANGLE = 2.8048 DIHED = 69.9108 VDWAALS = 1781.4216 EEL = -11302.8812 HBOND = 0.0000 1-4 VDW = 25.1790 1-4 EEL = 700.0873 CONSTRAINT = 4.1434 EAMBER = -8089.6207 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -8.0905E+03 4.5404E-01 1.5109E+01 C 105 BOND = 634.6350 ANGLE = 2.8292 DIHED = 69.9107 VDWAALS = 1784.0705 EEL = -11311.4085 HBOND = 0.0000 1-4 VDW = 25.1781 1-4 EEL = 700.1134 CONSTRAINT = 4.1438 EAMBER = -8094.6717 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -8.0956E+03 1.3975E-01 1.7320E+00 O 2096 BOND = 635.0516 ANGLE = 2.7772 DIHED = 69.9116 VDWAALS = 1786.8422 EEL = -11319.5604 HBOND = 0.0000 1-4 VDW = 25.1805 1-4 EEL = 700.0320 CONSTRAINT = 4.1408 EAMBER = -8099.7651 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -8.1005E+03 4.0412E-01 1.3297E+01 C 105 BOND = 635.8453 ANGLE = 2.7851 DIHED = 69.9126 VDWAALS = 1790.0136 EEL = -11328.3315 HBOND = 0.0000 1-4 VDW = 25.1825 1-4 EEL = 699.9726 CONSTRAINT = 4.1401 EAMBER = -8104.6199 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -8.1050E+03 1.8031E-01 4.4588E+00 C 105 BOND = 636.5100 ANGLE = 2.7855 DIHED = 69.9114 VDWAALS = 1793.0856 EEL = -11336.6289 HBOND = 0.0000 1-4 VDW = 25.1795 1-4 EEL = 700.0603 CONSTRAINT = 4.1397 EAMBER = -8109.0965 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -8.1091E+03 3.2434E-01 1.0475E+01 C 105 BOND = 637.3050 ANGLE = 2.8054 DIHED = 69.9113 VDWAALS = 1796.2048 EEL = -11344.6969 HBOND = 0.0000 1-4 VDW = 25.1784 1-4 EEL = 700.0898 CONSTRAINT = 4.1399 EAMBER = -8113.2022 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -8.1130E+03 1.4259E-01 2.6896E+00 C 105 BOND = 637.8204 ANGLE = 2.7749 DIHED = 69.9121 VDWAALS = 1799.0425 EEL = -11351.9032 HBOND = 0.0000 1-4 VDW = 25.1803 1-4 EEL = 700.0243 CONSTRAINT = 4.1378 EAMBER = -8117.1487 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -8.1168E+03 1.6255E-01 3.9736E+00 C 105 BOND = 638.4572 ANGLE = 2.7731 DIHED = 69.9121 VDWAALS = 1801.7137 EEL = -11358.9967 HBOND = 0.0000 1-4 VDW = 25.1807 1-4 EEL = 700.0179 CONSTRAINT = 4.1372 EAMBER = -8120.9421 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -8.1205E+03 4.0392E-01 1.3562E+01 C 105 BOND = 639.1676 ANGLE = 2.7824 DIHED = 69.9128 VDWAALS = 1804.2655 EEL = -11365.9247 HBOND = 0.0000 1-4 VDW = 25.1824 1-4 EEL = 699.9705 CONSTRAINT = 4.1370 EAMBER = -8124.6435 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -8.1243E+03 2.1814E-01 6.4483E+00 C 105 BOND = 639.7591 ANGLE = 2.7898 DIHED = 69.9116 VDWAALS = 1806.5270 EEL = -11372.6557 HBOND = 0.0000 1-4 VDW = 25.1789 1-4 EEL = 700.0687 CONSTRAINT = 4.1372 EAMBER = -8128.4206 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -8.1278E+03 3.6238E-01 1.2030E+01 C 105 BOND = 640.4440 ANGLE = 2.8108 DIHED = 69.9114 VDWAALS = 1808.6406 EEL = -11379.0662 HBOND = 0.0000 1-4 VDW = 25.1780 1-4 EEL = 700.0963 CONSTRAINT = 4.1378 EAMBER = -8131.9851 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -8.1315E+03 5.1264E-01 1.7461E+01 C 105 BOND = 641.1667 ANGLE = 2.8392 DIHED = 69.9113 VDWAALS = 1810.6564 EEL = -11385.4817 HBOND = 0.0000 1-4 VDW = 25.1771 1-4 EEL = 700.1228 CONSTRAINT = 4.1388 EAMBER = -8135.6082 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -8.1355E+03 1.9137E-01 5.3036E+00 C 105 BOND = 641.4479 ANGLE = 2.7718 DIHED = 69.9123 VDWAALS = 1812.6480 EEL = -11391.5733 HBOND = 0.0000 1-4 VDW = 25.1808 1-4 EEL = 700.0106 CONSTRAINT = 4.1355 EAMBER = -8139.6019 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -8.1392E+03 1.3061E-01 2.0635E+00 C 105 BOND = 642.0519 ANGLE = 2.7786 DIHED = 69.9120 VDWAALS = 1814.6312 EEL = -11397.9623 HBOND = 0.0000 1-4 VDW = 25.1794 1-4 EEL = 700.0468 CONSTRAINT = 4.1356 EAMBER = -8143.3624 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -8.1919E+03 2.5719E-01 5.9116E+00 O 1274 BOND = 652.2084 ANGLE = 2.7416 DIHED = 69.9093 VDWAALS = 1856.5598 EEL = -11502.6855 HBOND = 0.0000 1-4 VDW = 25.1765 1-4 EEL = 700.0876 CONSTRAINT = 4.1351 EAMBER = -8196.0023 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -8.2064E+03 3.9486E-01 6.0542E+00 N 107 BOND = 656.0353 ANGLE = 2.9059 DIHED = 69.8783 VDWAALS = 1865.0226 EEL = -11529.3281 HBOND = 0.0000 1-4 VDW = 25.0972 1-4 EEL = 699.8218 CONSTRAINT = 4.1577 EAMBER = -8210.5669 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -8.2179E+03 3.0036E-01 5.8570E+00 O 106 BOND = 657.7248 ANGLE = 2.8165 DIHED = 69.8878 VDWAALS = 1872.1058 EEL = -11549.4173 HBOND = 0.0000 1-4 VDW = 25.0458 1-4 EEL = 699.8238 CONSTRAINT = 4.1538 EAMBER = -8222.0128 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -8.2272E+03 2.6950E-01 5.2258E+00 N 97 BOND = 658.9569 ANGLE = 2.8549 DIHED = 69.9033 VDWAALS = 1876.6917 EEL = -11564.5936 HBOND = 0.0000 1-4 VDW = 25.0543 1-4 EEL = 699.7382 CONSTRAINT = 4.1557 EAMBER = -8231.3943 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -8.2358E+03 2.6970E-01 5.8279E+00 HH31 110 BOND = 660.3323 ANGLE = 2.8152 DIHED = 69.8982 VDWAALS = 1881.5369 EEL = -11579.4256 HBOND = 0.0000 1-4 VDW = 25.0815 1-4 EEL = 699.8200 CONSTRAINT = 4.1541 EAMBER = -8239.9417 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -8.2436E+03 2.8369E-01 5.8626E+00 HH31 110 BOND = 661.5515 ANGLE = 2.8361 DIHED = 69.8884 VDWAALS = 1885.5267 EEL = -11592.4673 HBOND = 0.0000 1-4 VDW = 25.1013 1-4 EEL = 699.8250 CONSTRAINT = 4.1552 EAMBER = -8247.7383 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -8.2518E+03 3.4376E-01 7.0004E+00 HH31 110 BOND = 664.0831 ANGLE = 2.9043 DIHED = 69.8827 VDWAALS = 1888.5935 EEL = -11606.3504 HBOND = 0.0000 1-4 VDW = 25.1070 1-4 EEL = 699.7925 CONSTRAINT = 4.1579 EAMBER = -8255.9873 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -8.2606E+03 2.8702E-01 6.3621E+00 HH31 110 BOND = 664.6663 ANGLE = 2.8425 DIHED = 69.8873 VDWAALS = 1892.1424 EEL = -11619.2546 HBOND = 0.0000 1-4 VDW = 25.1174 1-4 EEL = 699.8195 CONSTRAINT = 4.1543 EAMBER = -8264.7791 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -8.2684E+03 2.6880E-01 5.8604E+00 HH31 110 BOND = 665.4389 ANGLE = 2.8457 DIHED = 69.8848 VDWAALS = 1895.9724 EEL = -11631.6336 HBOND = 0.0000 1-4 VDW = 25.1225 1-4 EEL = 699.8236 CONSTRAINT = 4.1530 EAMBER = -8272.5457 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -8.2759E+03 2.4515E-01 4.7535E+00 HH31 110 BOND = 666.4717 ANGLE = 2.8444 DIHED = 69.8880 VDWAALS = 1900.6463 EEL = -11644.8694 HBOND = 0.0000 1-4 VDW = 25.1403 1-4 EEL = 699.8462 CONSTRAINT = 4.1500 EAMBER = -8280.0325 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -8.2841E+03 2.1895E-01 3.5270E+00 H 108 BOND = 668.0168 ANGLE = 2.8273 DIHED = 69.8936 VDWAALS = 1906.9147 EEL = -11660.9463 HBOND = 0.0000 1-4 VDW = 25.1583 1-4 EEL = 699.8751 CONSTRAINT = 4.1474 EAMBER = -8288.2606 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -8.2940E+03 2.5436E-01 4.1444E+00 HH31 110 BOND = 670.2851 ANGLE = 2.9186 DIHED = 69.8971 VDWAALS = 1914.2372 EEL = -11680.4394 HBOND = 0.0000 1-4 VDW = 25.1871 1-4 EEL = 699.7622 CONSTRAINT = 4.1629 EAMBER = -8298.1521 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -8.3037E+03 2.2258E-01 4.1207E+00 N 97 BOND = 671.5697 ANGLE = 2.8359 DIHED = 69.9011 VDWAALS = 1919.5531 EEL = -11696.7286 HBOND = 0.0000 1-4 VDW = 25.1705 1-4 EEL = 699.8311 CONSTRAINT = 4.1566 EAMBER = -8307.8672 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -8.3095E+03 1.9294E-01 2.7986E+00 N 97 BOND = 672.2699 ANGLE = 2.8400 DIHED = 69.9044 VDWAALS = 1923.0097 EEL = -11706.7018 HBOND = 0.0000 1-4 VDW = 25.1601 1-4 EEL = 699.8548 CONSTRAINT = 4.1550 EAMBER = -8313.6630 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -8.3155E+03 2.3631E-01 3.0552E+00 O 1178 BOND = 673.5472 ANGLE = 2.8115 DIHED = 69.9152 VDWAALS = 1925.4578 EEL = -11716.4570 HBOND = 0.0000 1-4 VDW = 25.1468 1-4 EEL = 699.9548 CONSTRAINT = 4.1520 EAMBER = -8319.6236 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -8.3221E+03 1.7113E-01 2.6781E+00 O 1178 BOND = 674.1370 ANGLE = 2.8333 DIHED = 69.9209 VDWAALS = 1927.4261 EEL = -11725.7010 HBOND = 0.0000 1-4 VDW = 25.1328 1-4 EEL = 699.9798 CONSTRAINT = 4.1527 EAMBER = -8326.2711 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -8.3286E+03 1.5881E-01 2.5611E+00 CB 101 BOND = 673.5667 ANGLE = 2.7918 DIHED = 69.9146 VDWAALS = 1929.0533 EEL = -11733.1683 HBOND = 0.0000 1-4 VDW = 25.1370 1-4 EEL = 699.9849 CONSTRAINT = 4.1481 EAMBER = -8332.7200 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -8.3384E+03 1.1524E-01 1.7769E+00 C 95 BOND = 674.9066 ANGLE = 2.7844 DIHED = 69.9167 VDWAALS = 1931.0291 EEL = -11746.3169 HBOND = 0.0000 1-4 VDW = 25.1433 1-4 EEL = 700.0056 CONSTRAINT = 4.1462 EAMBER = -8342.5311 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -8.3503E+03 1.5260E-01 2.2323E+00 CH3 109 BOND = 676.6306 ANGLE = 2.8068 DIHED = 69.9189 VDWAALS = 1934.7578 EEL = -11763.6788 HBOND = 0.0000 1-4 VDW = 25.1267 1-4 EEL = 699.9966 CONSTRAINT = 4.1521 EAMBER = -8354.4413 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -8.3587E+03 1.7443E-01 2.5736E+00 C 105 BOND = 678.5472 ANGLE = 2.8394 DIHED = 69.9111 VDWAALS = 1939.0611 EEL = -11778.4197 HBOND = 0.0000 1-4 VDW = 25.1313 1-4 EEL = 700.0520 CONSTRAINT = 4.1456 EAMBER = -8362.8776 NSTEP ENERGY RMS GMAX NAME NUMBER 5050 -8.3673E+03 1.9222E-01 4.3506E+00 CA 89 BOND = 679.6167 ANGLE = 2.8209 DIHED = 69.8639 VDWAALS = 1941.6228 EEL = -11790.4904 HBOND = 0.0000 1-4 VDW = 25.1824 1-4 EEL = 699.9748 CONSTRAINT = 4.1385 EAMBER = -8371.4089 NSTEP ENERGY RMS GMAX NAME NUMBER 5100 -8.3732E+03 1.7060E-01 4.1892E+00 CA 89 BOND = 680.2322 ANGLE = 2.7779 DIHED = 69.8731 VDWAALS = 1943.7769 EEL = -11799.2094 HBOND = 0.0000 1-4 VDW = 25.1730 1-4 EEL = 700.0204 CONSTRAINT = 4.1352 EAMBER = -8377.3558 NSTEP ENERGY RMS GMAX NAME NUMBER 5150 -8.3788E+03 1.3096E-01 2.1489E+00 HB2 103 BOND = 681.0739 ANGLE = 2.7428 DIHED = 69.8817 VDWAALS = 1947.4888 EEL = -11809.3702 HBOND = 0.0000 1-4 VDW = 25.1731 1-4 EEL = 700.0370 CONSTRAINT = 4.1343 EAMBER = -8382.9728 NSTEP ENERGY RMS GMAX NAME NUMBER 5200 -8.3858E+03 2.3825E-01 4.0495E+00 N 87 BOND = 682.5881 ANGLE = 2.7516 DIHED = 69.8827 VDWAALS = 1952.9726 EEL = -11823.3559 HBOND = 0.0000 1-4 VDW = 25.1590 1-4 EEL = 700.0380 CONSTRAINT = 4.1339 EAMBER = -8389.9640 NSTEP ENERGY RMS GMAX NAME NUMBER 5250 -8.3905E+03 1.8841E-01 3.5103E+00 C 105 BOND = 683.0171 ANGLE = 2.7322 DIHED = 69.8813 VDWAALS = 1955.6229 EEL = -11831.0698 HBOND = 0.0000 1-4 VDW = 25.1665 1-4 EEL = 700.0445 CONSTRAINT = 4.1328 EAMBER = -8394.6052 NSTEP ENERGY RMS GMAX NAME NUMBER 5300 -8.3987E+03 1.8360E-01 3.3763E+00 N 97 BOND = 684.3343 ANGLE = 2.7299 DIHED = 69.8659 VDWAALS = 1961.1390 EEL = -11846.0963 HBOND = 0.0000 1-4 VDW = 25.1558 1-4 EEL = 700.0326 CONSTRAINT = 4.1325 EAMBER = -8402.8387 NSTEP ENERGY RMS GMAX NAME NUMBER 5350 -8.4031E+03 1.8706E-01 3.0941E+00 C 75 BOND = 684.7824 ANGLE = 2.7769 DIHED = 69.8714 VDWAALS = 1964.8251 EEL = -11854.7875 HBOND = 0.0000 1-4 VDW = 25.1879 1-4 EEL = 700.0823 CONSTRAINT = 4.1303 EAMBER = -8407.2615 NSTEP ENERGY RMS GMAX NAME NUMBER 5400 -8.4063E+03 2.1848E-01 4.3305E+00 C 105 BOND = 686.0511 ANGLE = 2.8267 DIHED = 69.9017 VDWAALS = 1967.2288 EEL = -11861.6911 HBOND = 0.0000 1-4 VDW = 25.1980 1-4 EEL = 700.0796 CONSTRAINT = 4.1324 EAMBER = -8410.4051 NSTEP ENERGY RMS GMAX NAME NUMBER 5450 -8.4087E+03 1.6096E-01 2.9065E+00 C 105 BOND = 685.9859 ANGLE = 2.7782 DIHED = 69.8894 VDWAALS = 1968.4907 EEL = -11865.2172 HBOND = 0.0000 1-4 VDW = 25.1845 1-4 EEL = 700.0387 CONSTRAINT = 4.1354 EAMBER = -8412.8498 NSTEP ENERGY RMS GMAX NAME NUMBER 5500 -8.4183E+03 1.9382E-01 2.9664E+00 C 95 BOND = 689.6323 ANGLE = 2.8168 DIHED = 69.9033 VDWAALS = 1978.2816 EEL = -11888.3521 HBOND = 0.0000 1-4 VDW = 25.2023 1-4 EEL = 700.0824 CONSTRAINT = 4.1407 EAMBER = -8422.4334 NSTEP ENERGY RMS GMAX NAME NUMBER 5550 -8.4217E+03 1.3189E-01 2.7751E+00 CA 89 BOND = 688.8153 ANGLE = 2.7906 DIHED = 69.8946 VDWAALS = 1979.1179 EEL = -11891.7210 HBOND = 0.0000 1-4 VDW = 25.1905 1-4 EEL = 700.0856 CONSTRAINT = 4.1439 EAMBER = -8425.8264 NSTEP ENERGY RMS GMAX NAME NUMBER 5600 -8.4259E+03 2.1770E-01 3.8664E+00 C 105 BOND = 689.8341 ANGLE = 2.7701 DIHED = 69.8693 VDWAALS = 1979.7040 EEL = -11897.4182 HBOND = 0.0000 1-4 VDW = 25.1453 1-4 EEL = 700.0098 CONSTRAINT = 4.1480 EAMBER = -8430.0856 NSTEP ENERGY RMS GMAX NAME NUMBER 5650 -8.4297E+03 1.3338E-01 2.4072E+00 C 105 BOND = 690.1052 ANGLE = 2.7623 DIHED = 69.8747 VDWAALS = 1980.6791 EEL = -11902.4603 HBOND = 0.0000 1-4 VDW = 25.1575 1-4 EEL = 700.0331 CONSTRAINT = 4.1469 EAMBER = -8433.8484 NSTEP ENERGY RMS GMAX NAME NUMBER 5700 -8.4352E+03 1.5432E-01 2.0428E+00 O 1541 BOND = 690.8045 ANGLE = 2.8289 DIHED = 69.9038 VDWAALS = 1985.3474 EEL = -11913.4961 HBOND = 0.0000 1-4 VDW = 25.1960 1-4 EEL = 700.0719 CONSTRAINT = 4.1419 EAMBER = -8439.3436 NSTEP ENERGY RMS GMAX NAME NUMBER 5750 -8.4396E+03 1.7399E-01 3.4274E+00 CA 89 BOND = 691.7191 ANGLE = 2.8257 DIHED = 69.9137 VDWAALS = 1989.5269 EEL = -11922.9788 HBOND = 0.0000 1-4 VDW = 25.1973 1-4 EEL = 700.0589 CONSTRAINT = 4.1421 EAMBER = -8443.7372 NSTEP ENERGY RMS GMAX NAME NUMBER 5800 -8.4453E+03 1.0112E-01 2.2144E+00 N 97 BOND = 693.0683 ANGLE = 2.7836 DIHED = 69.9002 VDWAALS = 1993.2647 EEL = -11933.6596 HBOND = 0.0000 1-4 VDW = 25.1861 1-4 EEL = 700.0538 CONSTRAINT = 4.1424 EAMBER = -8449.4030 NSTEP ENERGY RMS GMAX NAME NUMBER 5850 -8.4505E+03 1.3080E-01 2.0970E+00 C 95 BOND = 694.7924 ANGLE = 2.7745 DIHED = 69.9082 VDWAALS = 1998.3096 EEL = -11945.6830 HBOND = 0.0000 1-4 VDW = 25.1741 1-4 EEL = 700.0534 CONSTRAINT = 4.1419 EAMBER = -8454.6708 NSTEP ENERGY RMS GMAX NAME NUMBER 5900 -8.4528E+03 9.1908E-02 1.0959E+00 CA 89 BOND = 694.7760 ANGLE = 2.7606 DIHED = 69.8908 VDWAALS = 2002.0611 EEL = -11951.6816 HBOND = 0.0000 1-4 VDW = 25.1956 1-4 EEL = 700.0707 CONSTRAINT = 4.1437 EAMBER = -8456.9269 NSTEP ENERGY RMS GMAX NAME NUMBER 5950 -8.4561E+03 1.5706E-01 2.6678E+00 N 87 BOND = 695.2679 ANGLE = 2.7445 DIHED = 69.8946 VDWAALS = 2006.5902 EEL = -11959.8515 HBOND = 0.0000 1-4 VDW = 25.1193 1-4 EEL = 699.9869 CONSTRAINT = 4.1468 EAMBER = -8460.2481 NSTEP ENERGY RMS GMAX NAME NUMBER 6000 -8.4588E+03 1.3130E-01 2.3950E+00 N 97 BOND = 695.9192 ANGLE = 2.7655 DIHED = 69.9050 VDWAALS = 2009.9787 EEL = -11966.7274 HBOND = 0.0000 1-4 VDW = 25.1545 1-4 EEL = 700.0200 CONSTRAINT = 4.1450 EAMBER = -8462.9845 NSTEP ENERGY RMS GMAX NAME NUMBER 6050 -8.4633E+03 1.1952E-01 2.6631E+00 N 97 BOND = 696.9133 ANGLE = 2.7763 DIHED = 69.8778 VDWAALS = 2013.7597 EEL = -11975.9902 HBOND = 0.0000 1-4 VDW = 25.1676 1-4 EEL = 700.0600 CONSTRAINT = 4.1455 EAMBER = -8467.4354 NSTEP ENERGY RMS GMAX NAME NUMBER 6100 -8.4687E+03 1.2799E-01 1.8972E+00 N 107 BOND = 697.5784 ANGLE = 2.7869 DIHED = 69.9362 VDWAALS = 2019.3277 EEL = -11987.8029 HBOND = 0.0000 1-4 VDW = 25.2087 1-4 EEL = 700.0825 CONSTRAINT = 4.1496 EAMBER = -8472.8824 NSTEP ENERGY RMS GMAX NAME NUMBER 6150 -8.4741E+03 1.3354E-01 2.2126E+00 CA 99 BOND = 699.2752 ANGLE = 2.7711 DIHED = 69.8870 VDWAALS = 2024.7191 EEL = -11999.9861 HBOND = 0.0000 1-4 VDW = 25.1361 1-4 EEL = 699.9808 CONSTRAINT = 4.1512 EAMBER = -8478.2168 NSTEP ENERGY RMS GMAX NAME NUMBER 6200 -8.4774E+03 1.1260E-01 1.6141E+00 C 105 BOND = 699.6743 ANGLE = 2.7701 DIHED = 69.8727 VDWAALS = 2026.5392 EEL = -12005.6909 HBOND = 0.0000 1-4 VDW = 25.1901 1-4 EEL = 700.0832 CONSTRAINT = 4.1480 EAMBER = -8481.5613 NSTEP ENERGY RMS GMAX NAME NUMBER 6250 -8.4801E+03 1.9877E-01 3.9229E+00 C 95 BOND = 700.8816 ANGLE = 2.7627 DIHED = 69.8895 VDWAALS = 2029.5034 EEL = -12012.3731 HBOND = 0.0000 1-4 VDW = 25.1272 1-4 EEL = 699.9773 CONSTRAINT = 4.1547 EAMBER = -8484.2314 NSTEP ENERGY RMS GMAX NAME NUMBER 6300 -8.4823E+03 1.2060E-01 1.6096E+00 CA 49 BOND = 700.4664 ANGLE = 2.7694 DIHED = 69.8889 VDWAALS = 2030.9981 EEL = -12015.8189 HBOND = 0.0000 1-4 VDW = 25.1841 1-4 EEL = 700.0535 CONSTRAINT = 4.1509 EAMBER = -8486.4586 NSTEP ENERGY RMS GMAX NAME NUMBER 6350 -8.4839E+03 1.0171E-01 1.7512E+00 CA 89 BOND = 700.3673 ANGLE = 2.7813 DIHED = 69.9069 VDWAALS = 2032.4958 EEL = -12018.9017 HBOND = 0.0000 1-4 VDW = 25.1818 1-4 EEL = 700.0676 CONSTRAINT = 4.1523 EAMBER = -8488.1010 NSTEP ENERGY RMS GMAX NAME NUMBER 6400 -8.4852E+03 3.6500E-01 6.5582E+00 O 734 BOND = 700.6318 ANGLE = 2.8174 DIHED = 69.9110 VDWAALS = 2033.5354 EEL = -12021.5308 HBOND = 0.0000 1-4 VDW = 25.1696 1-4 EEL = 700.0779 CONSTRAINT = 4.1556 EAMBER = -8489.3878 NSTEP ENERGY RMS GMAX NAME NUMBER 6450 -8.4862E+03 1.2038E-01 1.7123E+00 H2 1339 BOND = 700.8906 ANGLE = 2.7803 DIHED = 69.9030 VDWAALS = 2033.7804 EEL = -12022.9647 HBOND = 0.0000 1-4 VDW = 25.1772 1-4 EEL = 700.0371 CONSTRAINT = 4.1537 EAMBER = -8490.3960 NSTEP ENERGY RMS GMAX NAME NUMBER 6500 -8.4906E+03 5.9535E-01 8.7909E+00 CH3 109 BOND = 703.1983 ANGLE = 2.8231 DIHED = 69.8946 VDWAALS = 2039.2056 EEL = -12035.3736 HBOND = 0.0000 1-4 VDW = 25.2285 1-4 EEL = 700.2358 CONSTRAINT = 4.1709 EAMBER = -8494.7878 NSTEP ENERGY RMS GMAX NAME NUMBER 6550 -8.4935E+03 6.1576E-01 1.3923E+01 C 95 BOND = 701.3568 ANGLE = 2.9192 DIHED = 69.9339 VDWAALS = 2040.5991 EEL = -12037.6175 HBOND = 0.0000 1-4 VDW = 25.1671 1-4 EEL = 699.9805 CONSTRAINT = 4.1715 EAMBER = -8497.6610 NSTEP ENERGY RMS GMAX NAME NUMBER 6600 -8.4972E+03 5.4336E-01 1.0260E+01 CA 89 BOND = 704.2720 ANGLE = 2.8705 DIHED = 69.8607 VDWAALS = 2043.0009 EEL = -12047.0111 HBOND = 0.0000 1-4 VDW = 25.2942 1-4 EEL = 700.3283 CONSTRAINT = 4.1588 EAMBER = -8501.3847 NSTEP ENERGY RMS GMAX NAME NUMBER 6650 -8.5000E+03 3.1903E-01 6.4623E+00 N 107 BOND = 703.3539 ANGLE = 2.7887 DIHED = 69.8536 VDWAALS = 2045.2491 EEL = -12050.6905 HBOND = 0.0000 1-4 VDW = 25.1910 1-4 EEL = 700.1289 CONSTRAINT = 4.1583 EAMBER = -8504.1253 NSTEP ENERGY RMS GMAX NAME NUMBER 6700 -8.5026E+03 2.0958E-01 3.3582E+00 N 107 BOND = 704.6315 ANGLE = 2.8298 DIHED = 69.9155 VDWAALS = 2048.6409 EEL = -12057.9950 HBOND = 0.0000 1-4 VDW = 25.1802 1-4 EEL = 700.0182 CONSTRAINT = 4.1633 EAMBER = -8506.7790 NSTEP ENERGY RMS GMAX NAME NUMBER 6750 -8.5046E+03 3.5636E-01 6.8609E+00 C 105 BOND = 705.4859 ANGLE = 2.8836 DIHED = 69.8857 VDWAALS = 2049.8165 EEL = -12062.2014 HBOND = 0.0000 1-4 VDW = 25.1893 1-4 EEL = 700.1446 CONSTRAINT = 4.1604 EAMBER = -8508.7958 NSTEP ENERGY RMS GMAX NAME NUMBER 6800 -8.5059E+03 9.8825E-02 2.0566E+00 N 97 BOND = 704.9218 ANGLE = 2.7987 DIHED = 69.8905 VDWAALS = 2050.3152 EEL = -12063.3075 HBOND = 0.0000 1-4 VDW = 25.1932 1-4 EEL = 700.0874 CONSTRAINT = 4.1580 EAMBER = -8510.1008 NSTEP ENERGY RMS GMAX NAME NUMBER 6850 -8.5069E+03 2.0549E-01 4.7786E+00 CH3 2 BOND = 705.5755 ANGLE = 2.8305 DIHED = 69.9057 VDWAALS = 2051.0111 EEL = -12065.5768 HBOND = 0.0000 1-4 VDW = 25.1771 1-4 EEL = 700.0438 CONSTRAINT = 4.1625 EAMBER = -8511.0331 NSTEP ENERGY RMS GMAX NAME NUMBER 6900 -8.5091E+03 2.7368E-01 6.9364E+00 H2 2182 BOND = 705.7762 ANGLE = 2.8145 DIHED = 69.8797 VDWAALS = 2055.3643 EEL = -12072.3936 HBOND = 0.0000 1-4 VDW = 25.1747 1-4 EEL = 700.0751 CONSTRAINT = 4.1602 EAMBER = -8513.3091 NSTEP ENERGY RMS GMAX NAME NUMBER 6950 -8.5108E+03 1.0471E-01 1.2526E+00 C 95 BOND = 706.6501 ANGLE = 2.7936 DIHED = 69.8930 VDWAALS = 2055.4641 EEL = -12074.9738 HBOND = 0.0000 1-4 VDW = 25.1761 1-4 EEL = 700.0629 CONSTRAINT = 4.1606 EAMBER = -8514.9341 NSTEP ENERGY RMS GMAX NAME NUMBER 7000 -8.5120E+03 1.1322E-01 2.2680E+00 H1 2196 BOND = 707.0263 ANGLE = 2.7871 DIHED = 69.9063 VDWAALS = 2056.2304 EEL = -12077.3114 HBOND = 0.0000 1-4 VDW = 25.1620 1-4 EEL = 700.0278 CONSTRAINT = 4.1624 EAMBER = -8516.1715 NSTEP ENERGY RMS GMAX NAME NUMBER 7050 -8.5135E+03 1.5083E-01 3.1717E+00 N 87 BOND = 706.2806 ANGLE = 2.8091 DIHED = 69.8877 VDWAALS = 2056.4708 EEL = -12078.3010 HBOND = 0.0000 1-4 VDW = 25.1591 1-4 EEL = 700.0791 CONSTRAINT = 4.1636 EAMBER = -8517.6145 NSTEP ENERGY RMS GMAX NAME NUMBER 7100 -8.5150E+03 1.4101E-01 4.0473E+00 N 97 BOND = 705.7507 ANGLE = 2.7871 DIHED = 69.8911 VDWAALS = 2056.6787 EEL = -12079.5339 HBOND = 0.0000 1-4 VDW = 25.1725 1-4 EEL = 700.0550 CONSTRAINT = 4.1635 EAMBER = -8519.1988 NSTEP ENERGY RMS GMAX NAME NUMBER 7150 -8.5163E+03 9.0245E-02 1.1012E+00 N 97 BOND = 706.5604 ANGLE = 2.7719 DIHED = 69.8965 VDWAALS = 2056.8701 EEL = -12081.7833 HBOND = 0.0000 1-4 VDW = 25.1757 1-4 EEL = 700.0522 CONSTRAINT = 4.1630 EAMBER = -8520.4563 NSTEP ENERGY RMS GMAX NAME NUMBER 7200 -8.5180E+03 1.1601E-01 2.0975E+00 C 105 BOND = 706.4441 ANGLE = 2.8007 DIHED = 69.8955 VDWAALS = 2057.2414 EEL = -12083.7555 HBOND = 0.0000 1-4 VDW = 25.1784 1-4 EEL = 700.0514 CONSTRAINT = 4.1633 EAMBER = -8522.1442 NSTEP ENERGY RMS GMAX NAME NUMBER 7250 -8.5203E+03 7.5157E-02 9.3028E-01 CA 99 BOND = 707.6242 ANGLE = 2.7792 DIHED = 69.9074 VDWAALS = 2060.1454 EEL = -12090.1730 HBOND = 0.0000 1-4 VDW = 25.1808 1-4 EEL = 700.0471 CONSTRAINT = 4.1638 EAMBER = -8524.4890 NSTEP ENERGY RMS GMAX NAME NUMBER 7300 -8.5227E+03 1.3174E-01 2.0429E+00 H2 1939 BOND = 707.3702 ANGLE = 2.7528 DIHED = 69.8898 VDWAALS = 2063.7310 EEL = -12095.9444 HBOND = 0.0000 1-4 VDW = 25.2193 1-4 EEL = 700.1170 CONSTRAINT = 4.1611 EAMBER = -8526.8644 NSTEP ENERGY RMS GMAX NAME NUMBER 7350 -8.5261E+03 7.7449E-02 1.1130E+00 C 95 BOND = 708.7587 ANGLE = 2.8062 DIHED = 69.9281 VDWAALS = 2067.3843 EEL = -12104.2555 HBOND = 0.0000 1-4 VDW = 25.1426 1-4 EEL = 699.9619 CONSTRAINT = 4.1647 EAMBER = -8530.2738 NSTEP ENERGY RMS GMAX NAME NUMBER 7400 -8.5278E+03 9.5430E-02 1.5245E+00 C 105 BOND = 709.1706 ANGLE = 2.8275 DIHED = 69.9096 VDWAALS = 2069.1620 EEL = -12108.1782 HBOND = 0.0000 1-4 VDW = 25.1482 1-4 EEL = 699.9838 CONSTRAINT = 4.1632 EAMBER = -8531.9766 NSTEP ENERGY RMS GMAX NAME NUMBER 7450 -8.5288E+03 9.3879E-02 2.7007E+00 CH3 2 BOND = 709.2485 ANGLE = 2.7545 DIHED = 69.8946 VDWAALS = 2069.7379 EEL = -12109.9366 HBOND = 0.0000 1-4 VDW = 25.2245 1-4 EEL = 700.1446 CONSTRAINT = 4.1599 EAMBER = -8532.9320 NSTEP ENERGY RMS GMAX NAME NUMBER 7500 -8.5297E+03 8.3033E-02 1.3068E+00 CH3 2 BOND = 709.3372 ANGLE = 2.7736 DIHED = 69.9091 VDWAALS = 2070.1133 EEL = -12111.2300 HBOND = 0.0000 1-4 VDW = 25.1773 1-4 EEL = 700.0500 CONSTRAINT = 4.1616 EAMBER = -8533.8694 NSTEP ENERGY RMS GMAX NAME NUMBER 7550 -8.5310E+03 7.5598E-02 1.0296E+00 N 87 BOND = 710.1420 ANGLE = 2.7734 DIHED = 69.9120 VDWAALS = 2070.5909 EEL = -12113.7925 HBOND = 0.0000 1-4 VDW = 25.1807 1-4 EEL = 700.0498 CONSTRAINT = 4.1627 EAMBER = -8535.1438 NSTEP ENERGY RMS GMAX NAME NUMBER 7600 -8.5323E+03 1.2359E-01 2.0292E+00 CA 89 BOND = 710.0887 ANGLE = 2.8020 DIHED = 69.9037 VDWAALS = 2071.2430 EEL = -12115.6855 HBOND = 0.0000 1-4 VDW = 25.1577 1-4 EEL = 700.0414 CONSTRAINT = 4.1655 EAMBER = -8536.4489 NSTEP ENERGY RMS GMAX NAME NUMBER 7650 -8.5348E+03 6.3370E-02 9.0273E-01 CA 89 BOND = 708.8431 ANGLE = 2.7736 DIHED = 69.9026 VDWAALS = 2071.4167 EEL = -12117.0681 HBOND = 0.0000 1-4 VDW = 25.1669 1-4 EEL = 700.0442 CONSTRAINT = 4.1651 EAMBER = -8538.9209 NSTEP ENERGY RMS GMAX NAME NUMBER 7700 -8.5407E+03 1.5909E-01 4.8284E+00 H1 1059 BOND = 708.5507 ANGLE = 2.7946 DIHED = 69.9083 VDWAALS = 2068.8430 EEL = -12120.2273 HBOND = 0.0000 1-4 VDW = 25.1610 1-4 EEL = 700.0576 CONSTRAINT = 4.1691 EAMBER = -8544.9121 NSTEP ENERGY RMS GMAX NAME NUMBER 7750 -8.5433E+03 1.1061E-01 1.8107E+00 O 284 BOND = 708.5980 ANGLE = 2.8056 DIHED = 69.9025 VDWAALS = 2067.7697 EEL = -12121.8226 HBOND = 0.0000 1-4 VDW = 25.1901 1-4 EEL = 700.0774 CONSTRAINT = 4.1671 EAMBER = -8547.4791 NSTEP ENERGY RMS GMAX NAME NUMBER 7800 -8.5458E+03 1.2388E-01 2.6195E+00 CH3 2 BOND = 709.2909 ANGLE = 2.8162 DIHED = 69.8856 VDWAALS = 2065.8018 EEL = -12123.0580 HBOND = 0.0000 1-4 VDW = 25.1972 1-4 EEL = 700.0918 CONSTRAINT = 4.1662 EAMBER = -8549.9745 NSTEP ENERGY RMS GMAX NAME NUMBER 7850 -8.5476E+03 1.9813E-01 4.0126E+00 C 105 BOND = 709.3384 ANGLE = 2.8218 DIHED = 69.9280 VDWAALS = 2064.3901 EEL = -12123.4653 HBOND = 0.0000 1-4 VDW = 25.1574 1-4 EEL = 700.0603 CONSTRAINT = 4.1696 EAMBER = -8551.7694 NSTEP ENERGY RMS GMAX NAME NUMBER 7900 -8.5498E+03 3.5369E-01 5.9198E+00 CH3 2 BOND = 708.3950 ANGLE = 2.8931 DIHED = 69.9661 VDWAALS = 2063.5481 EEL = -12124.1401 HBOND = 0.0000 1-4 VDW = 25.1994 1-4 EEL = 700.1478 CONSTRAINT = 4.1643 EAMBER = -8553.9906 NSTEP ENERGY RMS GMAX NAME NUMBER 7950 -8.5536E+03 2.3140E-01 4.3375E+00 H1 372 BOND = 709.9808 ANGLE = 2.8255 DIHED = 69.9205 VDWAALS = 2064.1902 EEL = -12129.9176 HBOND = 0.0000 1-4 VDW = 25.1905 1-4 EEL = 700.0751 CONSTRAINT = 4.1699 EAMBER = -8557.7350 NSTEP ENERGY RMS GMAX NAME NUMBER 8000 -8.5548E+03 1.1349E-01 2.2422E+00 H2 373 BOND = 709.5976 ANGLE = 2.7884 DIHED = 69.9242 VDWAALS = 2063.7571 EEL = -12130.2847 HBOND = 0.0000 1-4 VDW = 25.1776 1-4 EEL = 700.0629 CONSTRAINT = 4.1662 EAMBER = -8558.9768 NSTEP ENERGY RMS GMAX NAME NUMBER 8050 -8.5560E+03 1.4156E-01 2.0116E+00 N 107 BOND = 709.3972 ANGLE = 2.8018 DIHED = 69.9072 VDWAALS = 2065.0778 EEL = -12132.5946 HBOND = 0.0000 1-4 VDW = 25.1881 1-4 EEL = 700.0623 CONSTRAINT = 4.1676 EAMBER = -8560.1602 NSTEP ENERGY RMS GMAX NAME NUMBER 8100 -8.5597E+03 3.1969E-01 6.1376E+00 N 107 BOND = 710.0680 ANGLE = 2.8930 DIHED = 69.9258 VDWAALS = 2066.4010 EEL = -12138.4714 HBOND = 0.0000 1-4 VDW = 25.2059 1-4 EEL = 700.1080 CONSTRAINT = 4.1719 EAMBER = -8563.8696 NSTEP ENERGY RMS GMAX NAME NUMBER 8150 -8.5629E+03 1.4287E-01 3.2098E+00 H1 471 BOND = 710.3171 ANGLE = 2.8382 DIHED = 69.8900 VDWAALS = 2066.4588 EEL = -12141.7600 HBOND = 0.0000 1-4 VDW = 25.1846 1-4 EEL = 700.0105 CONSTRAINT = 4.1622 EAMBER = -8567.0608 NSTEP ENERGY RMS GMAX NAME NUMBER 8200 -8.5643E+03 9.9616E-02 1.6819E+00 C 95 BOND = 710.5670 ANGLE = 2.7600 DIHED = 69.8927 VDWAALS = 2066.6086 EEL = -12143.4781 HBOND = 0.0000 1-4 VDW = 25.1827 1-4 EEL = 700.0274 CONSTRAINT = 4.1642 EAMBER = -8568.4397 NSTEP ENERGY RMS GMAX NAME NUMBER 8250 -8.5649E+03 5.2029E-02 8.1056E-01 CH3 2 BOND = 710.6574 ANGLE = 2.7497 DIHED = 69.9075 VDWAALS = 2066.5297 EEL = -12144.1603 HBOND = 0.0000 1-4 VDW = 25.1775 1-4 EEL = 700.0288 CONSTRAINT = 4.1624 EAMBER = -8569.1096 NSTEP ENERGY RMS GMAX NAME NUMBER 8300 -8.5696E+03 9.4667E-02 1.6327E+00 N 107 BOND = 712.4190 ANGLE = 2.7592 DIHED = 69.9116 VDWAALS = 2073.5539 EEL = -12157.6383 HBOND = 0.0000 1-4 VDW = 25.1757 1-4 EEL = 700.0126 CONSTRAINT = 4.1568 EAMBER = -8573.8063 NSTEP ENERGY RMS GMAX NAME NUMBER 8350 -8.5704E+03 1.3305E-01 2.4317E+00 H1 912 BOND = 712.5399 ANGLE = 2.7638 DIHED = 69.9268 VDWAALS = 2074.8721 EEL = -12159.9021 HBOND = 0.0000 1-4 VDW = 25.1693 1-4 EEL = 700.0417 CONSTRAINT = 4.1574 EAMBER = -8574.5885 NSTEP ENERGY RMS GMAX NAME NUMBER 8400 -8.5735E+03 1.2555E-01 2.0491E+00 CB 101 BOND = 713.0798 ANGLE = 2.7397 DIHED = 69.9147 VDWAALS = 2075.9616 EEL = -12164.4591 HBOND = 0.0000 1-4 VDW = 25.1430 1-4 EEL = 700.0060 CONSTRAINT = 4.1580 EAMBER = -8577.6144 NSTEP ENERGY RMS GMAX NAME NUMBER 8450 -8.5746E+03 6.9324E-02 1.2406E+00 CA 79 BOND = 713.1781 ANGLE = 2.7854 DIHED = 69.9217 VDWAALS = 2078.2865 EEL = -12168.1890 HBOND = 0.0000 1-4 VDW = 25.1727 1-4 EEL = 700.0448 CONSTRAINT = 4.1578 EAMBER = -8578.7997 NSTEP ENERGY RMS GMAX NAME NUMBER 8500 -8.5751E+03 4.5427E-02 6.0571E-01 O 632 BOND = 713.0757 ANGLE = 2.7771 DIHED = 69.9128 VDWAALS = 2078.4345 EEL = -12168.6446 HBOND = 0.0000 1-4 VDW = 25.1751 1-4 EEL = 700.0323 CONSTRAINT = 4.1591 EAMBER = -8579.2370 NSTEP ENERGY RMS GMAX NAME NUMBER 8550 -8.5763E+03 4.8335E-02 7.7256E-01 CA 89 BOND = 713.2445 ANGLE = 2.7594 DIHED = 69.9098 VDWAALS = 2079.1218 EEL = -12170.6561 HBOND = 0.0000 1-4 VDW = 25.1588 1-4 EEL = 700.0321 CONSTRAINT = 4.1591 EAMBER = -8580.4297 NSTEP ENERGY RMS GMAX NAME NUMBER 8600 -8.5768E+03 5.0464E-02 6.5854E-01 O 410 BOND = 713.7080 ANGLE = 2.7801 DIHED = 69.8979 VDWAALS = 2079.3332 EEL = -12171.8933 HBOND = 0.0000 1-4 VDW = 25.1691 1-4 EEL = 700.0242 CONSTRAINT = 4.1600 EAMBER = -8580.9808 NSTEP ENERGY RMS GMAX NAME NUMBER 8650 -8.5792E+03 4.4071E-02 8.5585E-01 N 87 BOND = 713.5037 ANGLE = 2.7666 DIHED = 69.8929 VDWAALS = 2079.4807 EEL = -12174.2052 HBOND = 0.0000 1-4 VDW = 25.1708 1-4 EEL = 700.0176 CONSTRAINT = 4.1615 EAMBER = -8583.3728 NSTEP ENERGY RMS GMAX NAME NUMBER 8700 -8.5800E+03 7.4800E-02 1.2854E+00 N 107 BOND = 713.4559 ANGLE = 2.7971 DIHED = 69.8971 VDWAALS = 2079.5243 EEL = -12174.9880 HBOND = 0.0000 1-4 VDW = 25.1743 1-4 EEL = 700.0156 CONSTRAINT = 4.1614 EAMBER = -8584.1236 NSTEP ENERGY RMS GMAX NAME NUMBER 8750 -8.5810E+03 4.3731E-01 8.2722E+00 O 497 BOND = 714.4008 ANGLE = 2.8471 DIHED = 69.8356 VDWAALS = 2077.7873 EEL = -12175.1023 HBOND = 0.0000 1-4 VDW = 25.1370 1-4 EEL = 699.8860 CONSTRAINT = 4.1735 EAMBER = -8585.2086 NSTEP ENERGY RMS GMAX NAME NUMBER 8800 -8.5826E+03 1.8835E-01 4.6376E+00 C 105 BOND = 714.0809 ANGLE = 2.7630 DIHED = 69.8817 VDWAALS = 2081.2035 EEL = -12179.7230 HBOND = 0.0000 1-4 VDW = 25.0915 1-4 EEL = 699.9553 CONSTRAINT = 4.1743 EAMBER = -8586.7471 NSTEP ENERGY RMS GMAX NAME NUMBER 8850 -8.5835E+03 1.2144E-01 1.9982E+00 CH3 2 BOND = 713.7950 ANGLE = 2.7921 DIHED = 69.9138 VDWAALS = 2078.6321 EEL = -12177.8899 HBOND = 0.0000 1-4 VDW = 25.1204 1-4 EEL = 699.9682 CONSTRAINT = 4.1690 EAMBER = -8587.6683 NSTEP ENERGY RMS GMAX NAME NUMBER 8900 -8.5838E+03 4.0228E-02 5.3502E-01 O 527 BOND = 713.7490 ANGLE = 2.7841 DIHED = 69.9096 VDWAALS = 2079.5165 EEL = -12179.0390 HBOND = 0.0000 1-4 VDW = 25.1437 1-4 EEL = 699.9850 CONSTRAINT = 4.1667 EAMBER = -8587.9511 NSTEP ENERGY RMS GMAX NAME NUMBER 8950 -8.5840E+03 6.7656E-02 1.1403E+00 CH3 2 BOND = 713.7342 ANGLE = 2.7633 DIHED = 69.9143 VDWAALS = 2080.2523 EEL = -12180.1323 HBOND = 0.0000 1-4 VDW = 25.1771 1-4 EEL = 700.0781 CONSTRAINT = 4.1661 EAMBER = -8588.2130 NSTEP ENERGY RMS GMAX NAME NUMBER 9000 -8.5903E+03 1.4343E-01 2.8911E+00 O 923 BOND = 714.2835 ANGLE = 2.7740 DIHED = 69.9216 VDWAALS = 2082.0000 EEL = -12188.6786 HBOND = 0.0000 1-4 VDW = 25.1713 1-4 EEL = 700.0926 CONSTRAINT = 4.1792 EAMBER = -8594.4357 NSTEP ENERGY RMS GMAX NAME NUMBER 9050 -8.5914E+03 1.4821E-01 2.2678E+00 CA 49 BOND = 714.4912 ANGLE = 2.7602 DIHED = 69.8988 VDWAALS = 2081.9579 EEL = -12189.9141 HBOND = 0.0000 1-4 VDW = 25.2132 1-4 EEL = 700.0324 CONSTRAINT = 4.1759 EAMBER = -8595.5604 NSTEP ENERGY RMS GMAX NAME NUMBER 9100 -8.5920E+03 1.1605E-01 2.1889E+00 CA 79 BOND = 714.0953 ANGLE = 2.7639 DIHED = 69.9342 VDWAALS = 2083.0923 EEL = -12191.2554 HBOND = 0.0000 1-4 VDW = 25.1710 1-4 EEL = 700.0026 CONSTRAINT = 4.1755 EAMBER = -8596.1961 NSTEP ENERGY RMS GMAX NAME NUMBER 9150 -8.5924E+03 7.3864E-02 9.5913E-01 CA 69 BOND = 714.3068 ANGLE = 2.8061 DIHED = 69.9084 VDWAALS = 2083.7759 EEL = -12192.5385 HBOND = 0.0000 1-4 VDW = 25.1255 1-4 EEL = 700.0226 CONSTRAINT = 4.1798 EAMBER = -8596.5931 NSTEP ENERGY RMS GMAX NAME NUMBER 9200 -8.5943E+03 4.9380E-02 8.5412E-01 CB 81 BOND = 714.9916 ANGLE = 2.7609 DIHED = 69.8923 VDWAALS = 2086.7481 EEL = -12198.0315 HBOND = 0.0000 1-4 VDW = 25.1886 1-4 EEL = 700.0042 CONSTRAINT = 4.1756 EAMBER = -8598.4459 NSTEP ENERGY RMS GMAX NAME NUMBER 9250 -8.5950E+03 7.5752E-02 1.3702E+00 CA 79 BOND = 714.7336 ANGLE = 2.7783 DIHED = 69.9069 VDWAALS = 2087.8153 EEL = -12199.5640 HBOND = 0.0000 1-4 VDW = 25.1589 1-4 EEL = 700.0316 CONSTRAINT = 4.1774 EAMBER = -8599.1394 NSTEP ENERGY RMS GMAX NAME NUMBER 9300 -8.5954E+03 4.4777E-02 6.2747E-01 CA 99 BOND = 715.4728 ANGLE = 2.7683 DIHED = 69.9179 VDWAALS = 2087.7318 EEL = -12200.6282 HBOND = 0.0000 1-4 VDW = 25.1512 1-4 EEL = 700.0228 CONSTRAINT = 4.1776 EAMBER = -8599.5635 NSTEP ENERGY RMS GMAX NAME NUMBER 9350 -8.5966E+03 1.0273E-01 1.9915E+00 CA 99 BOND = 715.3769 ANGLE = 2.7678 DIHED = 69.8869 VDWAALS = 2087.8692 EEL = -12201.8351 HBOND = 0.0000 1-4 VDW = 25.1941 1-4 EEL = 699.9949 CONSTRAINT = 4.1781 EAMBER = -8600.7454 NSTEP ENERGY RMS GMAX NAME NUMBER 9400 -8.5977E+03 2.9039E-01 8.6989E+00 H1 1953 BOND = 715.3970 ANGLE = 2.8213 DIHED = 69.8835 VDWAALS = 2087.6767 EEL = -12202.7760 HBOND = 0.0000 1-4 VDW = 25.1409 1-4 EEL = 699.9794 CONSTRAINT = 4.1792 EAMBER = -8601.8772 NSTEP ENERGY RMS GMAX NAME NUMBER 9450 -8.6011E+03 2.3458E-01 7.7798E+00 O 1952 BOND = 715.9093 ANGLE = 2.7696 DIHED = 69.8859 VDWAALS = 2087.6436 EEL = -12206.6577 HBOND = 0.0000 1-4 VDW = 25.1630 1-4 EEL = 700.0078 CONSTRAINT = 4.1788 EAMBER = -8605.2784 NSTEP ENERGY RMS GMAX NAME NUMBER 9500 -8.6027E+03 1.8611E-01 2.8993E+00 C 105 BOND = 715.7225 ANGLE = 2.7461 DIHED = 69.9118 VDWAALS = 2087.6940 EEL = -12208.1115 HBOND = 0.0000 1-4 VDW = 25.1639 1-4 EEL = 700.0378 CONSTRAINT = 4.1797 EAMBER = -8606.8354 NSTEP ENERGY RMS GMAX NAME NUMBER 9550 -8.6038E+03 1.8038E-01 3.6811E+00 O 1955 BOND = 715.8387 ANGLE = 2.8400 DIHED = 69.8623 VDWAALS = 2087.7099 EEL = -12209.4269 HBOND = 0.0000 1-4 VDW = 25.1667 1-4 EEL = 700.0178 CONSTRAINT = 4.1836 EAMBER = -8607.9915 NSTEP ENERGY RMS GMAX NAME NUMBER 9600 -8.6050E+03 2.2658E-01 3.5246E+00 CH3 109 BOND = 715.8062 ANGLE = 2.8013 DIHED = 70.0072 VDWAALS = 2088.2715 EEL = -12211.2377 HBOND = 0.0000 1-4 VDW = 25.1283 1-4 EEL = 700.0091 CONSTRAINT = 4.1827 EAMBER = -8609.2141 NSTEP ENERGY RMS GMAX NAME NUMBER 9650 -8.6067E+03 3.5949E-01 7.8489E+00 CH3 109 BOND = 718.0588 ANGLE = 2.8337 DIHED = 69.9911 VDWAALS = 2090.5419 EEL = -12217.4828 HBOND = 0.0000 1-4 VDW = 25.1532 1-4 EEL = 699.9763 CONSTRAINT = 4.1894 EAMBER = -8610.9277 NSTEP ENERGY RMS GMAX NAME NUMBER 9700 -8.6089E+03 2.9506E-01 4.1781E+00 C 105 BOND = 716.5556 ANGLE = 2.9170 DIHED = 69.8839 VDWAALS = 2093.1115 EEL = -12220.7111 HBOND = 0.0000 1-4 VDW = 25.2797 1-4 EEL = 699.8432 CONSTRAINT = 4.1849 EAMBER = -8613.1203 NSTEP ENERGY RMS GMAX NAME NUMBER 9750 -8.6111E+03 2.8979E-01 5.5922E+00 H1 1827 BOND = 716.7542 ANGLE = 2.8481 DIHED = 69.9053 VDWAALS = 2094.8514 EEL = -12224.6807 HBOND = 0.0000 1-4 VDW = 25.1243 1-4 EEL = 699.9005 CONSTRAINT = 4.1946 EAMBER = -8615.2968 NSTEP ENERGY RMS GMAX NAME NUMBER 9800 -8.6128E+03 1.8993E-01 5.3119E+00 N 97 BOND = 717.1752 ANGLE = 2.7966 DIHED = 69.8898 VDWAALS = 2094.4286 EEL = -12226.6477 HBOND = 0.0000 1-4 VDW = 25.1990 1-4 EEL = 700.1304 CONSTRAINT = 4.1872 EAMBER = -8617.0283 NSTEP ENERGY RMS GMAX NAME NUMBER 9850 -8.6138E+03 9.4686E-02 1.4700E+00 C 105 BOND = 717.6595 ANGLE = 2.7162 DIHED = 69.8924 VDWAALS = 2096.2317 EEL = -12229.7539 HBOND = 0.0000 1-4 VDW = 25.2063 1-4 EEL = 700.1119 CONSTRAINT = 4.1852 EAMBER = -8617.9359 NSTEP ENERGY RMS GMAX NAME NUMBER 9900 -8.6142E+03 3.7369E-02 5.0259E-01 H 98 BOND = 717.3357 ANGLE = 2.7669 DIHED = 69.9021 VDWAALS = 2096.4361 EEL = -12229.9576 HBOND = 0.0000 1-4 VDW = 25.1597 1-4 EEL = 700.0173 CONSTRAINT = 4.1870 EAMBER = -8618.3398 NSTEP ENERGY RMS GMAX NAME NUMBER 9950 -8.6168E+03 5.0479E-02 7.4092E-01 CB 101 BOND = 717.4929 ANGLE = 2.7811 DIHED = 69.9077 VDWAALS = 2098.3418 EEL = -12234.6629 HBOND = 0.0000 1-4 VDW = 25.1580 1-4 EEL = 700.0044 CONSTRAINT = 4.1879 EAMBER = -8620.9770 NSTEP ENERGY RMS GMAX NAME NUMBER 10000 -8.6180E+03 6.6207E-02 9.0784E-01 N 97 BOND = 717.5424 ANGLE = 2.7908 DIHED = 69.9133 VDWAALS = 2099.6221 EEL = -12237.2460 HBOND = 0.0000 1-4 VDW = 25.1584 1-4 EEL = 700.0098 CONSTRAINT = 4.1879 EAMBER = -8622.2092 NSTEP ENERGY RMS GMAX NAME NUMBER 10050 -8.6187E+03 1.0795E-01 1.0677E+00 CH3 109 BOND = 717.4105 ANGLE = 2.8152 DIHED = 69.9037 VDWAALS = 2100.0819 EEL = -12238.2709 HBOND = 0.0000 1-4 VDW = 25.1669 1-4 EEL = 700.0129 CONSTRAINT = 4.1870 EAMBER = -8622.8797 NSTEP ENERGY RMS GMAX NAME NUMBER 10100 -8.6193E+03 1.0283E-01 1.4709E+00 CB 101 BOND = 720.8897 ANGLE = 2.8104 DIHED = 69.9215 VDWAALS = 2100.8876 EEL = -12243.1204 HBOND = 0.0000 1-4 VDW = 25.1534 1-4 EEL = 700.0043 CONSTRAINT = 4.1872 EAMBER = -8623.4535 NSTEP ENERGY RMS GMAX NAME NUMBER 10150 -8.6198E+03 4.1404E-02 6.2306E-01 CA 99 BOND = 718.2907 ANGLE = 2.7791 DIHED = 69.9061 VDWAALS = 2101.7040 EEL = -12241.8599 HBOND = 0.0000 1-4 VDW = 25.1546 1-4 EEL = 699.9975 CONSTRAINT = 4.1881 EAMBER = -8624.0279 NSTEP ENERGY RMS GMAX NAME NUMBER 10200 -8.6216E+03 4.9606E-01 8.2019E+00 N 107 BOND = 718.7190 ANGLE = 2.8517 DIHED = 69.8434 VDWAALS = 2103.6928 EEL = -12246.1078 HBOND = 0.0000 1-4 VDW = 25.1998 1-4 EEL = 699.9939 CONSTRAINT = 4.1959 EAMBER = -8625.8072 NSTEP ENERGY RMS GMAX NAME NUMBER 10250 -8.6237E+03 2.4272E-01 5.9951E+00 N 107 BOND = 718.7707 ANGLE = 2.7830 DIHED = 69.9485 VDWAALS = 2104.3062 EEL = -12248.8304 HBOND = 0.0000 1-4 VDW = 25.1614 1-4 EEL = 699.9848 CONSTRAINT = 4.1904 EAMBER = -8627.8758 NSTEP ENERGY RMS GMAX NAME NUMBER 10300 -8.6251E+03 2.2734E-01 3.3984E+00 C 105 BOND = 719.7210 ANGLE = 2.8519 DIHED = 69.9254 VDWAALS = 2105.7666 EEL = -12252.7527 HBOND = 0.0000 1-4 VDW = 25.1635 1-4 EEL = 699.9985 CONSTRAINT = 4.1907 EAMBER = -8629.3258 NSTEP ENERGY RMS GMAX NAME NUMBER 10350 -8.6260E+03 1.2897E-01 1.4825E+00 H 98 BOND = 720.0934 ANGLE = 2.7586 DIHED = 69.8965 VDWAALS = 2107.9079 EEL = -12256.0454 HBOND = 0.0000 1-4 VDW = 25.1708 1-4 EEL = 700.0448 CONSTRAINT = 4.1923 EAMBER = -8630.1736 NSTEP ENERGY RMS GMAX NAME NUMBER 10400 -8.6265E+03 1.6837E-01 3.2503E+00 O 863 BOND = 719.7827 ANGLE = 2.7407 DIHED = 69.9045 VDWAALS = 2108.5712 EEL = -12256.8488 HBOND = 0.0000 1-4 VDW = 25.1542 1-4 EEL = 700.0233 CONSTRAINT = 4.1926 EAMBER = -8630.6722 NSTEP ENERGY RMS GMAX NAME NUMBER 10450 -8.6269E+03 1.0410E-01 2.1602E+00 H1 864 BOND = 719.8010 ANGLE = 2.7669 DIHED = 69.9088 VDWAALS = 2109.3589 EEL = -12258.0733 HBOND = 0.0000 1-4 VDW = 25.1515 1-4 EEL = 700.0041 CONSTRAINT = 4.1915 EAMBER = -8631.0821 NSTEP ENERGY RMS GMAX NAME NUMBER 10500 -8.6272E+03 1.0646E-01 2.1062E+00 CB 101 BOND = 720.4353 ANGLE = 2.7377 DIHED = 69.9162 VDWAALS = 2109.8890 EEL = -12259.5384 HBOND = 0.0000 1-4 VDW = 25.1510 1-4 EEL = 700.0084 CONSTRAINT = 4.1905 EAMBER = -8631.4008 NSTEP ENERGY RMS GMAX NAME NUMBER 10550 -8.6275E+03 8.1844E-02 1.3374E+00 H 98 BOND = 720.2939 ANGLE = 2.7638 DIHED = 69.8965 VDWAALS = 2111.0365 EEL = -12260.7683 HBOND = 0.0000 1-4 VDW = 25.1517 1-4 EEL = 699.9703 CONSTRAINT = 4.1903 EAMBER = -8631.6557 NSTEP ENERGY RMS GMAX NAME NUMBER 10600 -8.6278E+03 1.0487E-01 1.9626E+00 CH3 109 BOND = 720.3919 ANGLE = 2.7703 DIHED = 69.9040 VDWAALS = 2111.2909 EEL = -12261.4973 HBOND = 0.0000 1-4 VDW = 25.1493 1-4 EEL = 699.9731 CONSTRAINT = 4.1895 EAMBER = -8632.0178 NSTEP ENERGY RMS GMAX NAME NUMBER 10650 -8.6280E+03 4.1209E-02 6.1622E-01 CH3 109 BOND = 720.4051 ANGLE = 2.7685 DIHED = 69.9085 VDWAALS = 2111.4136 EEL = -12261.8771 HBOND = 0.0000 1-4 VDW = 25.1537 1-4 EEL = 700.0068 CONSTRAINT = 4.1903 EAMBER = -8632.2208 NSTEP ENERGY RMS GMAX NAME NUMBER 10700 -8.6308E+03 6.1719E-01 9.1238E+00 H2 715 BOND = 717.3720 ANGLE = 2.8684 DIHED = 69.9105 VDWAALS = 2113.3214 EEL = -12263.5191 HBOND = 0.0000 1-4 VDW = 25.1316 1-4 EEL = 699.9695 CONSTRAINT = 4.1951 EAMBER = -8634.9458 NSTEP ENERGY RMS GMAX NAME NUMBER 10750 -8.6317E+03 1.2606E-01 3.1978E+00 N 97 BOND = 721.4676 ANGLE = 2.7296 DIHED = 69.9093 VDWAALS = 2116.2664 EEL = -12271.4168 HBOND = 0.0000 1-4 VDW = 25.1506 1-4 EEL = 699.9732 CONSTRAINT = 4.1915 EAMBER = -8635.9200 NSTEP ENERGY RMS GMAX NAME NUMBER 10800 -8.6322E+03 5.0125E-01 1.1547E+01 H2 715 BOND = 723.4248 ANGLE = 2.7415 DIHED = 69.9081 VDWAALS = 2119.0053 EEL = -12276.6386 HBOND = 0.0000 1-4 VDW = 25.1540 1-4 EEL = 699.9595 CONSTRAINT = 4.1995 EAMBER = -8636.4453 NSTEP ENERGY RMS GMAX NAME NUMBER 10850 -8.6330E+03 1.9979E-02 3.6978E-01 H1 849 BOND = 721.4746 ANGLE = 2.7700 DIHED = 69.9067 VDWAALS = 2118.9133 EEL = -12275.3648 HBOND = 0.0000 1-4 VDW = 25.1468 1-4 EEL = 699.9883 CONSTRAINT = 4.1926 EAMBER = -8637.1651 NSTEP ENERGY RMS GMAX NAME NUMBER 10900 -8.6334E+03 1.4736E-01 4.0075E+00 O 713 BOND = 722.2116 ANGLE = 2.8192 DIHED = 69.8997 VDWAALS = 2120.5696 EEL = -12278.1457 HBOND = 0.0000 1-4 VDW = 25.1294 1-4 EEL = 699.9582 CONSTRAINT = 4.1966 EAMBER = -8637.5581 NSTEP ENERGY RMS GMAX NAME NUMBER 10950 -8.6336E+03 5.1676E-02 8.6442E-01 H1 714 BOND = 721.4673 ANGLE = 2.7788 DIHED = 69.9029 VDWAALS = 2119.6916 EEL = -12276.7055 HBOND = 0.0000 1-4 VDW = 25.1388 1-4 EEL = 699.9778 CONSTRAINT = 4.1934 EAMBER = -8637.7483 NSTEP ENERGY RMS GMAX NAME NUMBER 11000 -8.6336E+03 1.8092E-02 2.9947E-01 H1 714 BOND = 721.4498 ANGLE = 2.7691 DIHED = 69.9077 VDWAALS = 2119.6822 EEL = -12276.7146 HBOND = 0.0000 1-4 VDW = 25.1484 1-4 EEL = 699.9906 CONSTRAINT = 4.1926 EAMBER = -8637.7669 NSTEP ENERGY RMS GMAX NAME NUMBER 11050 -8.6342E+03 2.8577E-02 4.5807E-01 O 815 BOND = 721.2067 ANGLE = 2.7721 DIHED = 69.9039 VDWAALS = 2119.5089 EEL = -12276.9286 HBOND = 0.0000 1-4 VDW = 25.1456 1-4 EEL = 699.9858 CONSTRAINT = 4.1928 EAMBER = -8638.4055 NSTEP ENERGY RMS GMAX NAME NUMBER 11100 -8.6343E+03 3.5888E-02 4.8810E-01 H1 714 BOND = 721.2878 ANGLE = 2.7696 DIHED = 69.9059 VDWAALS = 2119.7479 EEL = -12277.3089 HBOND = 0.0000 1-4 VDW = 25.1471 1-4 EEL = 699.9906 CONSTRAINT = 4.1923 EAMBER = -8638.4601 NSTEP ENERGY RMS GMAX NAME NUMBER 11150 -8.6345E+03 4.4598E-02 6.7511E-01 CA 89 BOND = 721.8263 ANGLE = 2.7711 DIHED = 69.9147 VDWAALS = 2120.4311 EEL = -12278.7912 HBOND = 0.0000 1-4 VDW = 25.1530 1-4 EEL = 699.9864 CONSTRAINT = 4.1924 EAMBER = -8638.7086 NSTEP ENERGY RMS GMAX NAME NUMBER 11200 -8.6351E+03 2.9754E-02 3.3013E-01 N 27 BOND = 721.2205 ANGLE = 2.7692 DIHED = 69.9080 VDWAALS = 2120.4707 EEL = -12278.7689 HBOND = 0.0000 1-4 VDW = 25.1489 1-4 EEL = 699.9871 CONSTRAINT = 4.1926 EAMBER = -8639.2645 NSTEP ENERGY RMS GMAX NAME NUMBER 11250 -8.6354E+03 1.0713E-01 1.6253E+00 O 1400 BOND = 720.9502 ANGLE = 2.7884 DIHED = 69.9265 VDWAALS = 2122.9236 EEL = -12281.4298 HBOND = 0.0000 1-4 VDW = 25.1812 1-4 EEL = 700.0512 CONSTRAINT = 4.1935 EAMBER = -8639.6086 NSTEP ENERGY RMS GMAX NAME NUMBER 11300 -8.6358E+03 6.1023E-02 1.1846E+00 CB 81 BOND = 721.3680 ANGLE = 2.7828 DIHED = 69.9078 VDWAALS = 2121.2952 EEL = -12280.5058 HBOND = 0.0000 1-4 VDW = 25.1732 1-4 EEL = 700.0352 CONSTRAINT = 4.1935 EAMBER = -8639.9436 NSTEP ENERGY RMS GMAX NAME NUMBER 11350 -8.6359E+03 5.6736E-02 8.7632E-01 O 1760 BOND = 721.3763 ANGLE = 2.7929 DIHED = 69.9157 VDWAALS = 2121.2093 EEL = -12280.6043 HBOND = 0.0000 1-4 VDW = 25.1823 1-4 EEL = 700.0283 CONSTRAINT = 4.1934 EAMBER = -8640.0995 NSTEP ENERGY RMS GMAX NAME NUMBER 11400 -8.6361E+03 8.2203E-02 1.7296E+00 CB 81 BOND = 721.5403 ANGLE = 2.8285 DIHED = 69.9304 VDWAALS = 2121.2724 EEL = -12280.8618 HBOND = 0.0000 1-4 VDW = 25.1037 1-4 EEL = 699.9157 CONSTRAINT = 4.1933 EAMBER = -8640.2708 NSTEP ENERGY RMS GMAX NAME NUMBER 11450 -8.6375E+03 4.0238E-01 6.4109E+00 CB 81 BOND = 720.2558 ANGLE = 2.6952 DIHED = 69.9010 VDWAALS = 2120.3763 EEL = -12280.4673 HBOND = 0.0000 1-4 VDW = 25.2935 1-4 EEL = 700.2636 CONSTRAINT = 4.2023 EAMBER = -8641.6820 NSTEP ENERGY RMS GMAX NAME NUMBER 11500 -8.6391E+03 5.2085E-02 6.4982E-01 N 17 BOND = 721.5615 ANGLE = 2.7627 DIHED = 69.8980 VDWAALS = 2121.2929 EEL = -12283.9916 HBOND = 0.0000 1-4 VDW = 25.1637 1-4 EEL = 700.0185 CONSTRAINT = 4.1921 EAMBER = -8643.2943 NSTEP ENERGY RMS GMAX NAME NUMBER 11550 -8.6399E+03 6.0383E-02 7.3689E-01 O 656 BOND = 721.9819 ANGLE = 2.7826 DIHED = 69.9041 VDWAALS = 2122.4029 EEL = -12286.2971 HBOND = 0.0000 1-4 VDW = 25.1290 1-4 EEL = 699.9585 CONSTRAINT = 4.1944 EAMBER = -8644.1381 NSTEP ENERGY RMS GMAX NAME NUMBER 11600 -8.6414E+03 8.4564E-02 1.1379E+00 CA 49 BOND = 722.4481 ANGLE = 2.8178 DIHED = 69.9435 VDWAALS = 2123.5074 EEL = -12289.2897 HBOND = 0.0000 1-4 VDW = 25.0807 1-4 EEL = 699.8896 CONSTRAINT = 4.1960 EAMBER = -8645.6026 NSTEP ENERGY RMS GMAX NAME NUMBER 11650 -8.6442E+03 9.6928E-02 1.5804E+00 O 689 BOND = 723.7851 ANGLE = 2.8318 DIHED = 69.9423 VDWAALS = 2125.4947 EEL = -12295.3438 HBOND = 0.0000 1-4 VDW = 25.0720 1-4 EEL = 699.8437 CONSTRAINT = 4.1981 EAMBER = -8648.3742 NSTEP ENERGY RMS GMAX NAME NUMBER 11700 -8.6463E+03 6.4490E-02 6.9941E-01 O 728 BOND = 723.7009 ANGLE = 2.7750 DIHED = 69.9185 VDWAALS = 2123.8753 EEL = -12295.8908 HBOND = 0.0000 1-4 VDW = 25.1517 1-4 EEL = 700.0202 CONSTRAINT = 4.1947 EAMBER = -8650.4493 NSTEP ENERGY RMS GMAX NAME NUMBER 11750 -8.6488E+03 9.3702E-02 1.3392E+00 CB 51 BOND = 723.0554 ANGLE = 2.8141 DIHED = 69.9042 VDWAALS = 2123.3839 EEL = -12297.2894 HBOND = 0.0000 1-4 VDW = 25.1337 1-4 EEL = 699.9682 CONSTRAINT = 4.1966 EAMBER = -8653.0300 NSTEP ENERGY RMS GMAX NAME NUMBER 11800 -8.6501E+03 1.0541E-01 1.3794E+00 O 797 BOND = 723.1835 ANGLE = 2.8043 DIHED = 69.9124 VDWAALS = 2123.6968 EEL = -12298.9850 HBOND = 0.0000 1-4 VDW = 25.1137 1-4 EEL = 699.9515 CONSTRAINT = 4.1972 EAMBER = -8654.3227 NSTEP ENERGY RMS GMAX NAME NUMBER 11850 -8.6507E+03 5.3710E-02 6.2330E-01 N 7 BOND = 723.1628 ANGLE = 2.8023 DIHED = 69.9136 VDWAALS = 2123.8804 EEL = -12299.7093 HBOND = 0.0000 1-4 VDW = 25.1269 1-4 EEL = 699.9365 CONSTRAINT = 4.1972 EAMBER = -8654.8868 NSTEP ENERGY RMS GMAX NAME NUMBER 11900 -8.6517E+03 4.5407E-02 5.0420E-01 CB 31 BOND = 723.0327 ANGLE = 2.7903 DIHED = 69.9115 VDWAALS = 2124.1715 EEL = -12300.8004 HBOND = 0.0000 1-4 VDW = 25.1035 1-4 EEL = 699.8893 CONSTRAINT = 4.2014 EAMBER = -8655.9016 NSTEP ENERGY RMS GMAX NAME NUMBER 11950 -8.6532E+03 4.4027E-02 4.6866E-01 H2 1819 BOND = 723.2069 ANGLE = 2.7553 DIHED = 69.8958 VDWAALS = 2124.7619 EEL = -12303.1759 HBOND = 0.0000 1-4 VDW = 25.1639 1-4 EEL = 700.0314 CONSTRAINT = 4.1990 EAMBER = -8657.3606 NSTEP ENERGY RMS GMAX NAME NUMBER 12000 -8.6546E+03 2.2787E-01 4.4063E+00 O 1817 BOND = 723.7604 ANGLE = 3.0088 DIHED = 70.0080 VDWAALS = 2127.4284 EEL = -12307.6712 HBOND = 0.0000 1-4 VDW = 24.9898 1-4 EEL = 699.6856 CONSTRAINT = 4.2249 EAMBER = -8658.7903 NSTEP ENERGY RMS GMAX NAME NUMBER 12050 -8.6558E+03 2.2810E-01 8.1799E+00 H1 1818 BOND = 724.5211 ANGLE = 2.8757 DIHED = 69.9497 VDWAALS = 2126.0104 EEL = -12308.1902 HBOND = 0.0000 1-4 VDW = 25.0452 1-4 EEL = 699.7489 CONSTRAINT = 4.2095 EAMBER = -8660.0392 NSTEP ENERGY RMS GMAX NAME NUMBER 12100 -8.6567E+03 1.4354E-01 3.6768E+00 C 105 BOND = 724.3824 ANGLE = 2.8159 DIHED = 69.9032 VDWAALS = 2126.8182 EEL = -12309.9870 HBOND = 0.0000 1-4 VDW = 25.1285 1-4 EEL = 700.0027 CONSTRAINT = 4.2032 EAMBER = -8660.9362 NSTEP ENERGY RMS GMAX NAME NUMBER 12150 -8.6570E+03 3.3720E-02 3.3621E-01 H1 1749 BOND = 723.5721 ANGLE = 2.7748 DIHED = 69.9080 VDWAALS = 2126.6168 EEL = -12309.1890 HBOND = 0.0000 1-4 VDW = 25.1369 1-4 EEL = 699.9697 CONSTRAINT = 4.2029 EAMBER = -8661.2107 NSTEP ENERGY RMS GMAX NAME NUMBER 12200 -8.6579E+03 1.4087E-01 1.8644E+00 O 1709 BOND = 723.2654 ANGLE = 2.7907 DIHED = 69.9090 VDWAALS = 2128.0103 EEL = -12311.0954 HBOND = 0.0000 1-4 VDW = 25.1217 1-4 EEL = 699.9172 CONSTRAINT = 4.2063 EAMBER = -8662.0811 NSTEP ENERGY RMS GMAX NAME NUMBER 12250 -8.6589E+03 1.4922E-01 2.2704E+00 C 105 BOND = 723.8313 ANGLE = 2.7931 DIHED = 69.9079 VDWAALS = 2127.8096 EEL = -12312.5920 HBOND = 0.0000 1-4 VDW = 25.1620 1-4 EEL = 700.0262 CONSTRAINT = 4.2062 EAMBER = -8663.0619 NSTEP ENERGY RMS GMAX NAME NUMBER 12300 -8.6597E+03 2.1481E-01 3.6057E+00 C 105 BOND = 724.3637 ANGLE = 2.8511 DIHED = 69.9702 VDWAALS = 2127.2339 EEL = -12313.3653 HBOND = 0.0000 1-4 VDW = 25.1069 1-4 EEL = 699.9320 CONSTRAINT = 4.2097 EAMBER = -8663.9075 NSTEP ENERGY RMS GMAX NAME NUMBER 12350 -8.6608E+03 3.0193E-01 4.2912E+00 CB 81 BOND = 723.8880 ANGLE = 2.9820 DIHED = 69.9786 VDWAALS = 2127.0947 EEL = -12313.7061 HBOND = 0.0000 1-4 VDW = 25.0256 1-4 EEL = 699.7385 CONSTRAINT = 4.2168 EAMBER = -8664.9988 NSTEP ENERGY RMS GMAX NAME NUMBER 12400 -8.6613E+03 2.6090E-02 3.2970E-01 H2 1819 BOND = 724.1604 ANGLE = 2.7805 DIHED = 69.9097 VDWAALS = 2127.2566 EEL = -12314.7074 HBOND = 0.0000 1-4 VDW = 25.1292 1-4 EEL = 699.9530 CONSTRAINT = 4.2087 EAMBER = -8665.5180 NSTEP ENERGY RMS GMAX NAME NUMBER 12450 -8.6620E+03 1.0791E-01 1.7278E+00 CB 41 BOND = 724.1296 ANGLE = 2.7886 DIHED = 69.9174 VDWAALS = 2127.9737 EEL = -12316.2515 HBOND = 0.0000 1-4 VDW = 25.1732 1-4 EEL = 700.0813 CONSTRAINT = 4.2079 EAMBER = -8666.1877 NSTEP ENERGY RMS GMAX NAME NUMBER 12500 -8.6621E+03 3.1378E-02 3.9445E-01 O 46 BOND = 724.3690 ANGLE = 2.7784 DIHED = 69.9094 VDWAALS = 2128.1303 EEL = -12316.5512 HBOND = 0.0000 1-4 VDW = 25.1126 1-4 EEL = 699.9072 CONSTRAINT = 4.2107 EAMBER = -8666.3443 NSTEP ENERGY RMS GMAX NAME NUMBER 12550 -8.6625E+03 1.5364E-01 3.7076E+00 C 105 BOND = 724.3799 ANGLE = 2.7647 DIHED = 69.9936 VDWAALS = 2129.0092 EEL = -12317.9952 HBOND = 0.0000 1-4 VDW = 25.1420 1-4 EEL = 700.0259 CONSTRAINT = 4.2156 EAMBER = -8666.6800 NSTEP ENERGY RMS GMAX NAME NUMBER 12600 -8.6636E+03 3.1619E-01 5.9505E+00 N 7 BOND = 726.0477 ANGLE = 2.9556 DIHED = 69.8796 VDWAALS = 2133.7102 EEL = -12325.2483 HBOND = 0.0000 1-4 VDW = 25.0901 1-4 EEL = 699.7622 CONSTRAINT = 4.2200 EAMBER = -8667.8029 NSTEP ENERGY RMS GMAX NAME NUMBER 12650 -8.6642E+03 2.8636E-01 7.3546E+00 C 5 BOND = 726.1648 ANGLE = 2.7769 DIHED = 69.8981 VDWAALS = 2134.0567 EEL = -12326.3510 HBOND = 0.0000 1-4 VDW = 25.1176 1-4 EEL = 699.8985 CONSTRAINT = 4.2081 EAMBER = -8668.4384 NSTEP ENERGY RMS GMAX NAME NUMBER 12700 -8.6650E+03 6.3437E-02 1.1974E+00 C 105 BOND = 725.4619 ANGLE = 2.7763 DIHED = 69.9218 VDWAALS = 2134.6958 EEL = -12327.0925 HBOND = 0.0000 1-4 VDW = 25.1245 1-4 EEL = 699.9380 CONSTRAINT = 4.2149 EAMBER = -8669.1741 NSTEP ENERGY RMS GMAX NAME NUMBER 12750 -8.6659E+03 3.8074E-01 6.9519E+00 H2 2098 BOND = 724.8510 ANGLE = 2.7767 DIHED = 69.9126 VDWAALS = 2134.4290 EEL = -12327.1279 HBOND = 0.0000 1-4 VDW = 25.1187 1-4 EEL = 699.9511 CONSTRAINT = 4.2206 EAMBER = -8670.0889 NSTEP ENERGY RMS GMAX NAME NUMBER 12800 -8.6674E+03 1.5780E-01 3.3377E+00 CH3 2 BOND = 726.2146 ANGLE = 2.7378 DIHED = 69.9095 VDWAALS = 2133.8875 EEL = -12329.4240 HBOND = 0.0000 1-4 VDW = 25.1340 1-4 EEL = 699.9691 CONSTRAINT = 4.2115 EAMBER = -8671.5714 NSTEP ENERGY RMS GMAX NAME NUMBER 12850 -8.6681E+03 5.4330E-02 9.0869E-01 H2 2161 BOND = 726.2745 ANGLE = 2.7939 DIHED = 69.9086 VDWAALS = 2134.8472 EEL = -12331.1742 HBOND = 0.0000 1-4 VDW = 25.1154 1-4 EEL = 699.9186 CONSTRAINT = 4.2117 EAMBER = -8672.3160 NSTEP ENERGY RMS GMAX NAME NUMBER 12900 -8.6684E+03 3.4795E-02 7.0975E-01 CB 101 BOND = 726.4426 ANGLE = 2.7894 DIHED = 69.9145 VDWAALS = 2135.2691 EEL = -12332.1396 HBOND = 0.0000 1-4 VDW = 25.1312 1-4 EEL = 699.9578 CONSTRAINT = 4.2100 EAMBER = -8672.6350 NSTEP ENERGY RMS GMAX NAME NUMBER 12950 -8.6685E+03 1.8964E-02 1.9664E-01 H2 2095 BOND = 726.4513 ANGLE = 2.7953 DIHED = 69.9134 VDWAALS = 2135.3856 EEL = -12332.3050 HBOND = 0.0000 1-4 VDW = 25.1195 1-4 EEL = 699.9298 CONSTRAINT = 4.2112 EAMBER = -8672.7101 NSTEP ENERGY RMS GMAX NAME NUMBER 13000 -8.6686E+03 2.7229E-02 9.6488E-01 O 1373 BOND = 726.5166 ANGLE = 2.7739 DIHED = 69.9092 VDWAALS = 2135.6999 EEL = -12332.8294 HBOND = 0.0000 1-4 VDW = 25.1326 1-4 EEL = 699.9646 CONSTRAINT = 4.2110 EAMBER = -8672.8326 NSTEP ENERGY RMS GMAX NAME NUMBER 13050 -8.6688E+03 7.8757E-02 2.0364E+00 O 1349 BOND = 726.4362 ANGLE = 2.7851 DIHED = 69.9113 VDWAALS = 2135.8786 EEL = -12333.0719 HBOND = 0.0000 1-4 VDW = 25.1221 1-4 EEL = 699.9368 CONSTRAINT = 4.2119 EAMBER = -8673.0018 NSTEP ENERGY RMS GMAX NAME NUMBER 13100 -8.6689E+03 1.7713E-02 2.1958E-01 C 65 BOND = 726.5448 ANGLE = 2.7785 DIHED = 69.9102 VDWAALS = 2136.0113 EEL = -12333.4492 HBOND = 0.0000 1-4 VDW = 25.1312 1-4 EEL = 699.9597 CONSTRAINT = 4.2113 EAMBER = -8673.1135 NSTEP ENERGY RMS GMAX NAME NUMBER 13150 -8.6689E+03 1.0083E-01 1.6448E+00 H2 2095 BOND = 726.1847 ANGLE = 2.7834 DIHED = 69.9209 VDWAALS = 2136.0754 EEL = -12333.2010 HBOND = 0.0000 1-4 VDW = 25.1301 1-4 EEL = 699.9558 CONSTRAINT = 4.2113 EAMBER = -8673.1506 NSTEP ENERGY RMS GMAX NAME NUMBER 13200 -8.6700E+03 1.9088E-01 4.5344E+00 H2 2095 BOND = 726.1355 ANGLE = 2.8053 DIHED = 69.8861 VDWAALS = 2135.0896 EEL = -12333.1900 HBOND = 0.0000 1-4 VDW = 25.1257 1-4 EEL = 699.9453 CONSTRAINT = 4.2189 EAMBER = -8674.2025 NSTEP ENERGY RMS GMAX NAME NUMBER 13250 -8.6703E+03 2.0496E-02 2.9131E-01 N 67 BOND = 726.5288 ANGLE = 2.7755 DIHED = 69.9084 VDWAALS = 2136.6806 EEL = -12335.4551 HBOND = 0.0000 1-4 VDW = 25.1309 1-4 EEL = 699.9616 CONSTRAINT = 4.2140 EAMBER = -8674.4693 NSTEP ENERGY RMS GMAX NAME NUMBER 13300 -8.6704E+03 2.8073E-01 5.6712E+00 N 87 BOND = 723.9869 ANGLE = 2.8593 DIHED = 69.9187 VDWAALS = 2139.5111 EEL = -12335.9002 HBOND = 0.0000 1-4 VDW = 25.0983 1-4 EEL = 699.8678 CONSTRAINT = 4.2141 EAMBER = -8674.6582 NSTEP ENERGY RMS GMAX NAME NUMBER 13350 -8.6708E+03 2.0750E-02 2.0679E-01 H2 2242 BOND = 726.7201 ANGLE = 2.7663 DIHED = 69.9091 VDWAALS = 2136.9981 EEL = -12336.5547 HBOND = 0.0000 1-4 VDW = 25.1431 1-4 EEL = 699.9929 CONSTRAINT = 4.2149 EAMBER = -8675.0252 NSTEP ENERGY RMS GMAX NAME NUMBER 13400 -8.6708E+03 2.4965E-02 2.9414E-01 O 1271 BOND = 726.3883 ANGLE = 2.7682 DIHED = 69.9090 VDWAALS = 2136.8868 EEL = -12336.1302 HBOND = 0.0000 1-4 VDW = 25.1429 1-4 EEL = 699.9957 CONSTRAINT = 4.2149 EAMBER = -8675.0394 NSTEP ENERGY RMS GMAX NAME NUMBER 13450 -8.6708E+03 2.2965E-02 3.1749E-01 H1 1272 BOND = 726.7474 ANGLE = 2.7779 DIHED = 69.9107 VDWAALS = 2136.8079 EEL = -12336.3753 HBOND = 0.0000 1-4 VDW = 25.1287 1-4 EEL = 699.9554 CONSTRAINT = 4.2150 EAMBER = -8675.0473 NSTEP ENERGY RMS GMAX NAME NUMBER 13500 -8.6711E+03 3.3867E-02 4.8476E-01 H1 2241 BOND = 726.5071 ANGLE = 2.7811 DIHED = 69.9090 VDWAALS = 2135.2431 EEL = -12334.8337 HBOND = 0.0000 1-4 VDW = 25.1228 1-4 EEL = 699.9396 CONSTRAINT = 4.2176 EAMBER = -8675.3310 NSTEP ENERGY RMS GMAX NAME NUMBER 13550 -8.6711E+03 1.2657E-02 2.6005E-01 H2 2242 BOND = 726.4520 ANGLE = 2.7810 DIHED = 69.9102 VDWAALS = 2135.2517 EEL = -12334.8077 HBOND = 0.0000 1-4 VDW = 25.1263 1-4 EEL = 699.9501 CONSTRAINT = 4.2171 EAMBER = -8675.3365 NSTEP ENERGY RMS GMAX NAME NUMBER 13600 -8.6712E+03 6.1772E-02 1.0115E+00 CB 41 BOND = 726.3732 ANGLE = 2.7911 DIHED = 69.9138 VDWAALS = 2135.1769 EEL = -12334.7275 HBOND = 0.0000 1-4 VDW = 25.1207 1-4 EEL = 699.9248 CONSTRAINT = 4.2174 EAMBER = -8675.4270 NSTEP ENERGY RMS GMAX NAME NUMBER 13650 -8.6712E+03 3.1555E-02 5.2452E-01 CB 41 BOND = 726.4694 ANGLE = 2.7797 DIHED = 69.9095 VDWAALS = 2135.1746 EEL = -12334.8662 HBOND = 0.0000 1-4 VDW = 25.1283 1-4 EEL = 699.9617 CONSTRAINT = 4.2165 EAMBER = -8675.4431 NSTEP ENERGY RMS GMAX NAME NUMBER 13700 -8.6721E+03 3.6458E-01 1.0448E+01 H2 1273 BOND = 725.6300 ANGLE = 2.7750 DIHED = 69.9331 VDWAALS = 2132.9729 EEL = -12333.0714 HBOND = 0.0000 1-4 VDW = 25.2042 1-4 EEL = 700.2285 CONSTRAINT = 4.2304 EAMBER = -8676.3277 NSTEP ENERGY RMS GMAX NAME NUMBER 13750 -8.6731E+03 5.6131E-02 1.2257E+00 O 1643 BOND = 725.9078 ANGLE = 2.7678 DIHED = 69.8964 VDWAALS = 2132.2980 EEL = -12333.3324 HBOND = 0.0000 1-4 VDW = 25.1483 1-4 EEL = 699.9833 CONSTRAINT = 4.2279 EAMBER = -8677.3307 NSTEP ENERGY RMS GMAX NAME NUMBER 13800 -8.6732E+03 3.4388E-02 5.7394E-01 C 25 BOND = 726.3633 ANGLE = 2.7727 DIHED = 69.9105 VDWAALS = 2132.4068 EEL = -12333.9620 HBOND = 0.0000 1-4 VDW = 25.1248 1-4 EEL = 699.9441 CONSTRAINT = 4.2271 EAMBER = -8677.4397 NSTEP ENERGY RMS GMAX NAME NUMBER 13850 -8.6738E+03 6.5361E-02 9.2474E-01 N 17 BOND = 726.3164 ANGLE = 2.8013 DIHED = 69.9108 VDWAALS = 2133.0430 EEL = -12335.2123 HBOND = 0.0000 1-4 VDW = 25.1134 1-4 EEL = 699.9682 CONSTRAINT = 4.2328 EAMBER = -8678.0591 NSTEP ENERGY RMS GMAX NAME NUMBER 13900 -8.6742E+03 4.4023E-02 6.6768E-01 H1 2007 BOND = 726.4415 ANGLE = 2.7922 DIHED = 69.9200 VDWAALS = 2133.5417 EEL = -12336.1148 HBOND = 0.0000 1-4 VDW = 25.1064 1-4 EEL = 699.9263 CONSTRAINT = 4.2294 EAMBER = -8678.3866 NSTEP ENERGY RMS GMAX NAME NUMBER 13950 -8.6743E+03 2.4590E-02 5.3907E-01 N 17 BOND = 726.4664 ANGLE = 2.7618 DIHED = 69.9092 VDWAALS = 2133.1196 EEL = -12335.8941 HBOND = 0.0000 1-4 VDW = 25.1387 1-4 EEL = 699.9755 CONSTRAINT = 4.2301 EAMBER = -8678.5228 NSTEP ENERGY RMS GMAX NAME NUMBER 14000 -8.6743E+03 1.0923E-02 2.4384E-01 H2 1273 BOND = 726.4576 ANGLE = 2.7795 DIHED = 69.9132 VDWAALS = 2133.2217 EEL = -12336.0011 HBOND = 0.0000 1-4 VDW = 25.1263 1-4 EEL = 699.9532 CONSTRAINT = 4.2303 EAMBER = -8678.5496 NSTEP ENERGY RMS GMAX NAME NUMBER 14050 -8.6758E+03 8.6348E-02 1.4298E+00 O 599 BOND = 726.0679 ANGLE = 2.7722 DIHED = 69.9086 VDWAALS = 2132.8512 EEL = -12336.7270 HBOND = 0.0000 1-4 VDW = 25.1441 1-4 EEL = 699.9896 CONSTRAINT = 4.2309 EAMBER = -8679.9935 NSTEP ENERGY RMS GMAX NAME NUMBER 14100 -8.6761E+03 6.9782E-02 1.1653E+00 CA 9 BOND = 726.5183 ANGLE = 2.8105 DIHED = 69.9422 VDWAALS = 2133.0419 EEL = -12337.5692 HBOND = 0.0000 1-4 VDW = 25.0666 1-4 EEL = 699.8613 CONSTRAINT = 4.2328 EAMBER = -8680.3285 NSTEP ENERGY RMS GMAX NAME NUMBER 14150 -8.6762E+03 1.5431E-01 5.2075E+00 H1 219 BOND = 725.8036 ANGLE = 2.7441 DIHED = 69.8863 VDWAALS = 2133.4023 EEL = -12337.5260 HBOND = 0.0000 1-4 VDW = 25.1929 1-4 EEL = 700.0566 CONSTRAINT = 4.2274 EAMBER = -8680.4402 NSTEP ENERGY RMS GMAX NAME NUMBER 14200 -8.6765E+03 1.3158E-01 3.8552E+00 H1 219 BOND = 727.4046 ANGLE = 2.7545 DIHED = 69.9150 VDWAALS = 2132.9926 EEL = -12338.8541 HBOND = 0.0000 1-4 VDW = 25.1269 1-4 EEL = 699.9468 CONSTRAINT = 4.2280 EAMBER = -8680.7137 NSTEP ENERGY RMS GMAX NAME NUMBER 14250 -8.6769E+03 4.7180E-02 8.4541E-01 H1 219 BOND = 725.9509 ANGLE = 2.7760 DIHED = 69.9148 VDWAALS = 2132.9031 EEL = -12337.7280 HBOND = 0.0000 1-4 VDW = 25.1221 1-4 EEL = 699.9516 CONSTRAINT = 4.2273 EAMBER = -8681.1095 NSTEP ENERGY RMS GMAX NAME NUMBER 14300 -8.6770E+03 1.5200E-01 3.1875E+00 H2 220 BOND = 727.3594 ANGLE = 2.8454 DIHED = 69.9412 VDWAALS = 2132.8432 EEL = -12339.2629 HBOND = 0.0000 1-4 VDW = 25.0977 1-4 EEL = 699.9131 CONSTRAINT = 4.2323 EAMBER = -8681.2628 NSTEP ENERGY RMS GMAX NAME NUMBER 14350 -8.6774E+03 3.1439E-02 5.6575E-01 H2 220 BOND = 726.2809 ANGLE = 2.7741 DIHED = 69.9117 VDWAALS = 2132.4146 EEL = -12338.0598 HBOND = 0.0000 1-4 VDW = 25.1242 1-4 EEL = 699.9569 CONSTRAINT = 4.2264 EAMBER = -8681.5975 NSTEP ENERGY RMS GMAX NAME NUMBER 14400 -8.6782E+03 3.5140E-02 4.1475E-01 HA 70 BOND = 726.1119 ANGLE = 2.7869 DIHED = 69.9127 VDWAALS = 2131.9707 EEL = -12338.2775 HBOND = 0.0000 1-4 VDW = 25.1198 1-4 EEL = 699.9546 CONSTRAINT = 4.2261 EAMBER = -8682.4209 NSTEP ENERGY RMS GMAX NAME NUMBER 14450 -8.6783E+03 3.6313E-02 8.2086E-01 CA 9 BOND = 726.2275 ANGLE = 2.7793 DIHED = 69.9125 VDWAALS = 2132.0105 EEL = -12338.4948 HBOND = 0.0000 1-4 VDW = 25.1272 1-4 EEL = 699.9574 CONSTRAINT = 4.2257 EAMBER = -8682.4803 NSTEP ENERGY RMS GMAX NAME NUMBER 14500 -8.6794E+03 5.9570E-02 8.6484E-01 H2 220 BOND = 726.3840 ANGLE = 2.7979 DIHED = 69.9169 VDWAALS = 2133.6165 EEL = -12341.3554 HBOND = 0.0000 1-4 VDW = 25.1099 1-4 EEL = 699.9264 CONSTRAINT = 4.2249 EAMBER = -8683.6036 NSTEP ENERGY RMS GMAX NAME NUMBER 14550 -8.6796E+03 4.4627E-02 1.0451E+00 O 218 BOND = 726.4435 ANGLE = 2.7861 DIHED = 69.9146 VDWAALS = 2133.7423 EEL = -12341.7544 HBOND = 0.0000 1-4 VDW = 25.1234 1-4 EEL = 699.9563 CONSTRAINT = 4.2239 EAMBER = -8683.7882 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 14600 -8.6796E+03 4.4900E-02 7.2364E-01 H2 2104 BOND = 726.5035 ANGLE = 2.7909 DIHED = 69.9124 VDWAALS = 2133.7202 EEL = -12341.8604 HBOND = 0.0000 1-4 VDW = 25.1243 1-4 EEL = 699.9532 CONSTRAINT = 4.2266 EAMBER = -8683.8559 NSTEP ENERGY RMS GMAX NAME NUMBER 14650 -8.6800E+03 2.1935E-01 2.8125E+00 N 67 BOND = 727.2019 ANGLE = 2.7939 DIHED = 69.9359 VDWAALS = 2133.5175 EEL = -12342.7595 HBOND = 0.0000 1-4 VDW = 25.1045 1-4 EEL = 699.9880 CONSTRAINT = 4.2270 EAMBER = -8684.2177 NSTEP ENERGY RMS GMAX NAME NUMBER 14700 -8.6806E+03 1.3962E-01 3.0202E+00 H2 1267 BOND = 726.4278 ANGLE = 2.8120 DIHED = 69.9159 VDWAALS = 2135.1802 EEL = -12344.2434 HBOND = 0.0000 1-4 VDW = 25.1343 1-4 EEL = 699.9340 CONSTRAINT = 4.2264 EAMBER = -8684.8392 NSTEP ENERGY RMS GMAX NAME NUMBER 14750 -8.6809E+03 3.7956E-02 1.0045E+00 O 1265 BOND = 726.8469 ANGLE = 2.7835 DIHED = 69.9140 VDWAALS = 2134.9593 EEL = -12344.7177 HBOND = 0.0000 1-4 VDW = 25.1259 1-4 EEL = 699.9529 CONSTRAINT = 4.2257 EAMBER = -8685.1351 NSTEP ENERGY RMS GMAX NAME NUMBER 14800 -8.6812E+03 1.8820E-02 3.1404E-01 N 27 BOND = 726.9153 ANGLE = 2.7824 DIHED = 69.9148 VDWAALS = 2135.2649 EEL = -12345.3593 HBOND = 0.0000 1-4 VDW = 25.1224 1-4 EEL = 699.9514 CONSTRAINT = 4.2259 EAMBER = -8685.4081 NSTEP ENERGY RMS GMAX NAME NUMBER 14850 -8.6813E+03 2.8029E-02 3.1231E-01 H1 1272 BOND = 726.9784 ANGLE = 2.7802 DIHED = 69.9150 VDWAALS = 2135.5264 EEL = -12345.7526 HBOND = 0.0000 1-4 VDW = 25.1185 1-4 EEL = 699.9558 CONSTRAINT = 4.2258 EAMBER = -8685.4783 NSTEP ENERGY RMS GMAX NAME NUMBER 14900 -8.6814E+03 8.6615E-02 1.3432E+00 CB 51 BOND = 727.0236 ANGLE = 2.7862 DIHED = 69.9122 VDWAALS = 2136.4102 EEL = -12346.8726 HBOND = 0.0000 1-4 VDW = 25.1306 1-4 EEL = 699.9414 CONSTRAINT = 4.2228 EAMBER = -8685.6684 NSTEP ENERGY RMS GMAX NAME NUMBER 14950 -8.6817E+03 2.3473E-02 6.5057E-01 O 461 BOND = 727.1234 ANGLE = 2.7797 DIHED = 69.9136 VDWAALS = 2136.0545 EEL = -12346.8358 HBOND = 0.0000 1-4 VDW = 25.1273 1-4 EEL = 699.9613 CONSTRAINT = 4.2255 EAMBER = -8685.8759 NSTEP ENERGY RMS GMAX NAME NUMBER 15000 -8.6817E+03 2.1803E-02 3.1404E-01 H 8 BOND = 727.1670 ANGLE = 2.7778 DIHED = 69.9139 VDWAALS = 2136.0486 EEL = -12346.8922 HBOND = 0.0000 1-4 VDW = 25.1280 1-4 EEL = 699.9637 CONSTRAINT = 4.2258 EAMBER = -8685.8932 MAXIMUM NUMBER OF F EVALUATION EXCEEDED FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 15000 -8.6817E+03 2.1803E-02 3.1404E-01 H 8 BOND = 727.1670 ANGLE = 2.7778 DIHED = 69.9139 VDWAALS = 2136.0486 EEL = -12346.8922 HBOND = 0.0000 1-4 VDW = 25.1280 1-4 EEL = 699.9637 CONSTRAINT = 4.2258 EAMBER = -8685.8932 | | ELAPSED TIME = 2060.860 TOTAL TIME = 2060.860 | Nonbond Ewald pairlist time components: | map, save_t = 0.08 0.00 | grid setup_t = 0.00 0.00 | grid ucell_t = 0.01 0.00 | grid image_t = 0.02 0.00 | build list_t = 4.04 0.20 | total list_t = 4.15 0.20 Nonbond Ewald force time components: | zero ene,force = 0.25 0.01 | map = 0.00 0.00 | map,adjust = 15.44 0.75 | self energy = 0.05 0.00 | 1-dim b-spline= 25.30 1.23 | grid charges = 159.93 7.76 | scalar sum = 277.48 13.46 | grad sum = 167.04 8.11 | FFT = 334.89 16.25 | Recip force = 964.64 46.81 | Direct force = 1025.29 49.75 | adjust masked = 8.76 0.43 | accum force = 0.01 0.00 | finish virial = 3.42 0.17 | mfct4 = 0.05 0.00 | f_wait = 0.01 0.00 | stack_time = 0.22 0.01 | total force = 2018.14 97.93 | | Routine Sec % | ---------------------------- | Nonbond 2031.30 98.57 | Bond 8.45 0.41 | Angle 3.57 0.17 | Dihedral 11.27 0.55 | Shake 0.00 0.00 | GBrad 0.00 0.00 | Force 0.00 0.00 | Other 6.27 0.30 | ---------------------------- | Total 2060.86 0.57 Hours | Nonsetup 2060.62 99.99% | Highest rstack allocated: 161951 | MAX_RSTACK = 1600000 | Highest istack allocated: 2287 | MAX_ISTACK = 100000 | Setup wallclock 0 seconds | Nonsetup wallclock 0 seconds