------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 06/25/2009 at 06:55:52 [-O]verwriting output File Assignments: | MDIN: min.sander.in | MDOUT: receptor-min.sander.out |INPCRD: receptor.crd | PARM: receptor.prmtop |RESTRT: receptor-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 = 2603 NTYPES = 14 NBONH = 1313 MBONA = 1310 NTHETH = 2969 MTHETA = 1765 NPHIH = 5312 MPHIA = 3079 NHPARM = 0 NPARM = 0 NNB = 14304 NRES = 162 NBONA = 1310 NTHETA = 1765 NPHIA = 3079 NUMBND = 39 NUMANG = 86 NPTRA = 29 NATYP = 26 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are H(N)-modified Bondi radii (mbondi2) | Memory Use Allocated | Real 166993 | Hollerith 15782 | Integer 146565 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 1938 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 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 -6.3948E+03 1.5939E+01 1.0580E+02 C 1206 BOND = 502.4959 ANGLE = 774.1680 DIHED = 1010.0278 VDWAALS = -1275.3928 EEL = -10605.1853 EGB = -2605.9351 1-4 VDW = 581.5276 1-4 EEL = 5223.4476 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2 -6.4116E+03 1.5663E+01 1.0313E+02 C 1206 BOND = 491.4451 ANGLE = 770.1976 DIHED = 1009.1686 VDWAALS = -1275.7666 EEL = -10605.5579 EGB = -2605.8598 1-4 VDW = 581.2568 1-4 EEL = 5223.5145 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3 -6.4313E+03 1.5334E+01 9.9968E+01 C 1206 BOND = 478.5206 ANGLE = 765.4943 DIHED = 1008.1310 VDWAALS = -1276.2187 EEL = -10606.0050 EGB = -2605.7703 1-4 VDW = 580.9310 1-4 EEL = 5223.5941 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4 -6.4544E+03 1.4944E+01 9.6213E+01 C 1206 BOND = 463.4911 ANGLE = 759.9375 DIHED = 1006.8764 VDWAALS = -1276.7662 EEL = -10606.5413 EGB = -2605.6640 1-4 VDW = 580.5388 1-4 EEL = 5223.6889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5 -6.4814E+03 1.4483E+01 9.1775E+01 C 1206 BOND = 446.1384 ANGLE = 753.3933 DIHED = 1005.3570 VDWAALS = -1277.4310 EEL = -10607.1848 EGB = -2605.5381 1-4 VDW = 580.0661 1-4 EEL = 5223.8015 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 6 -6.5126E+03 1.3940E+01 8.6550E+01 C 1206 BOND = 426.2832 ANGLE = 745.7156 DIHED = 1003.5134 VDWAALS = -1278.2401 EEL = -10607.9565 EGB = -2605.3895 1-4 VDW = 579.4959 1-4 EEL = 5223.9348 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 7 -6.5486E+03 1.3305E+01 8.0433E+01 C 1206 BOND = 403.8234 ANGLE = 736.7495 DIHED = 1001.2713 VDWAALS = -1279.2281 EEL = -10608.8818 EGB = -2605.2149 1-4 VDW = 578.8068 1-4 EEL = 5224.0919 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 8 -6.5895E+03 1.2567E+01 7.3323E+01 C 1206 BOND = 378.7882 ANGLE = 726.3365 DIHED = 998.5372 VDWAALS = -1280.4393 EEL = -10609.9904 EGB = -2605.0105 1-4 VDW = 577.9721 1-4 EEL = 5224.2760 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 9 -6.6356E+03 1.1720E+01 6.7385E+01 CA 55 BOND = 351.4106 ANGLE = 714.3215 DIHED = 995.1927 VDWAALS = -1281.9317 EEL = -10611.3172 EGB = -2604.7730 1-4 VDW = 576.9582 1-4 EEL = 5224.4899 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 10 -6.6869E+03 1.0762E+01 6.1983E+01 CA 55 BOND = 322.2132 ANGLE = 700.5631 DIHED = 991.0880 VDWAALS = -1283.7813 EEL = -10612.9023 EGB = -2604.4994 1-4 VDW = 575.7217 1-4 EEL = 5224.7352 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 11 -6.7428E+03 9.7065E+00 5.5624E+01 CA 55 BOND = 292.0919 ANGLE = 684.9429 DIHED = 986.0343 VDWAALS = -1286.0894 EEL = -10614.7895 EGB = -2604.1882 1-4 VDW = 574.2062 1-4 EEL = 5225.0103 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 12 -6.8027E+03 8.5859E+00 4.8243E+01 CA 55 BOND = 262.3464 ANGLE = 667.3716 DIHED = 979.8021 VDWAALS = -1288.9895 EEL = -10617.0230 EGB = -2603.8408 1-4 VDW = 572.3381 1-4 EEL = 5225.3075 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 13 -6.8656E+03 7.4625E+00 3.9898E+01 CA 55 BOND = 234.5551 ANGLE = 647.7843 DIHED = 972.1360 VDWAALS = -1292.6522 EEL = -10619.6376 EGB = -2603.4642 1-4 VDW = 570.0229 1-4 EEL = 5225.6068 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 14 -6.9309E+03 6.4238E+00 3.0907E+01 CA 55 BOND = 210.1453 ANGLE = 626.1258 DIHED = 962.8213 VDWAALS = -1297.2717 EEL = -10622.6412 EGB = -2603.0748 1-4 VDW = 567.1486 1-4 EEL = 5225.8661 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 15 -6.9982E+03 5.5408E+00 2.7619E+01 HB3 970 BOND = 189.6719 ANGLE = 602.3512 DIHED = 951.8381 VDWAALS = -1303.0115 EEL = -10625.9990 EGB = -2602.7006 1-4 VDW = 563.6054 1-4 EEL = 5226.0123 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 16 -7.0682E+03 4.8103E+00 2.7587E+01 HB3 970 BOND = 172.4561 ANGLE = 576.4824 DIHED = 939.5432 VDWAALS = -1309.9128 EEL = -10629.6667 EGB = -2602.3748 1-4 VDW = 559.3165 1-4 EEL = 5225.9467 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 17 -7.1412E+03 4.1708E+00 2.6366E+01 HB3 970 BOND = 157.4283 ANGLE = 548.6705 DIHED = 926.6236 VDWAALS = -1317.8689 EEL = -10633.7132 EGB = -2602.1166 1-4 VDW = 554.2288 1-4 EEL = 5225.5729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 18 -7.2167E+03 3.5789E+00 2.3913E+01 HB3 970 BOND = 144.2466 ANGLE = 519.1961 DIHED = 913.7589 VDWAALS = -1326.7083 EEL = -10638.3790 EGB = -2601.9253 1-4 VDW = 548.2618 1-4 EEL = 5224.8061 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 19 -7.2940E+03 3.0303E+00 2.0595E+01 HB3 970 BOND = 133.3516 ANGLE = 488.4136 DIHED = 901.2880 VDWAALS = -1336.2235 EEL = -10643.9344 EGB = -2601.7810 1-4 VDW = 541.3306 1-4 EEL = 5223.5474 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 20 -7.3720E+03 2.5327E+00 1.6916E+01 HB3 970 BOND = 125.4829 ANGLE = 456.7360 DIHED = 888.9981 VDWAALS = -1346.0917 EEL = -10650.7368 EGB = -2601.5853 1-4 VDW = 533.4626 1-4 EEL = 5221.7647 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 21 -7.4495E+03 2.0847E+00 1.3108E+01 HB3 970 BOND = 120.7768 ANGLE = 425.1873 DIHED = 876.2559 VDWAALS = -1355.9238 EEL = -10659.2752 EGB = -2601.2470 1-4 VDW = 524.9062 1-4 EEL = 5219.7768 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 22 -7.5247E+03 1.7962E+00 1.9400E+01 CG 2018 BOND = 118.9701 ANGLE = 395.5319 DIHED = 862.5290 VDWAALS = -1365.3849 EEL = -10670.8128 EGB = -2600.2954 1-4 VDW = 516.1250 1-4 EEL = 5218.6637 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 23 -7.5373E+03 7.0964E+00 2.1756E+02 CG 2018 BOND = 166.3409 ANGLE = 377.9096 DIHED = 848.9952 VDWAALS = -1374.7244 EEL = -10682.3355 EGB = -2601.1065 1-4 VDW = 508.6315 1-4 EEL = 5219.0259 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 24 -7.2245E+03 1.8542E+01 5.9751E+02 CG 2018 BOND = 457.0381 ANGLE = 410.0528 DIHED = 845.5013 VDWAALS = -1373.5580 EEL = -10696.2103 EGB = -2595.9803 1-4 VDW = 506.8541 1-4 EEL = 5221.7988 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 25 -7.5756E+03 5.5960E+00 1.7279E+02 CG 2018 BOND = 147.2121 ANGLE = 370.4378 DIHED = 844.9567 VDWAALS = -1375.8743 EEL = -10691.9224 EGB = -2597.7709 1-4 VDW = 506.4413 1-4 EEL = 5220.9486 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 26 -7.5161E+03 9.7082E+00 3.2346E+02 CG 2018 BOND = 209.0269 ANGLE = 373.4770 DIHED = 843.1733 VDWAALS = -1378.5722 EEL = -10688.3532 EGB = -2601.0433 1-4 VDW = 505.9299 1-4 EEL = 5220.2704 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 27 -7.6183E+03 2.2416E+00 5.2039E+01 CG 2018 BOND = 120.3823 ANGLE = 362.2346 DIHED = 842.4095 VDWAALS = -1378.3138 EEL = -10692.6058 EGB = -2598.8711 1-4 VDW = 505.3192 1-4 EEL = 5221.0996 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 28 -7.5987E+03 5.8157E+00 1.7801E+02 CG 2018 BOND = 149.7154 ANGLE = 361.7802 DIHED = 839.2438 VDWAALS = -1379.2616 EEL = -10700.0342 EGB = -2596.4809 1-4 VDW = 503.7353 1-4 EEL = 5222.5867 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 29 -7.6366E+03 1.6939E+00 3.0536E+01 CG 2018 BOND = 118.4950 ANGLE = 356.3894 DIHED = 838.7939 VDWAALS = -1380.0969 EEL = -10698.7715 EGB = -2597.3581 1-4 VDW = 503.5647 1-4 EEL = 5222.3889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 30 -7.6404E+03 2.7899E+00 7.2292E+01 CG 2018 BOND = 122.9122 ANGLE = 354.1481 DIHED = 836.8437 VDWAALS = -1381.7393 EEL = -10700.2953 EGB = -2597.8260 1-4 VDW = 502.7572 1-4 EEL = 5222.8258 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 31 -7.6415E+03 3.5825E+00 1.0991E+02 CG 2018 BOND = 128.3188 ANGLE = 352.7702 DIHED = 835.2230 VDWAALS = -1382.0286 EEL = -10705.3517 EGB = -2596.1413 1-4 VDW = 501.8921 1-4 EEL = 5223.8179 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 32 -7.6401E+03 4.4328E+00 1.4655E+02 CG 2018 BOND = 134.4724 ANGLE = 350.9726 DIHED = 834.0989 VDWAALS = -1383.5870 EEL = -10703.6121 EGB = -2597.6884 1-4 VDW = 501.5748 1-4 EEL = 5223.6535 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 33 -7.6628E+03 1.1204E+00 9.5875E+00 HG1 2261 BOND = 116.3023 ANGLE = 348.4373 DIHED = 833.5431 VDWAALS = -1383.5395 EEL = -10706.3538 EGB = -2596.6058 1-4 VDW = 501.2125 1-4 EEL = 5224.1972 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 34 -7.6719E+03 1.5239E+00 2.7749E+01 CG 2018 BOND = 117.6515 ANGLE = 345.3132 DIHED = 831.2028 VDWAALS = -1384.8375 EEL = -10710.9698 EGB = -2595.6745 1-4 VDW = 500.1299 1-4 EEL = 5225.2380 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 35 -7.6718E+03 3.1154E+00 8.1413E+01 CG 2018 BOND = 124.1070 ANGLE = 343.7777 DIHED = 829.4976 VDWAALS = -1386.3712 EEL = -10711.8470 EGB = -2596.2241 1-4 VDW = 499.5472 1-4 EEL = 5225.6996 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 36 -7.6839E+03 1.0460E+00 9.0853E+00 HG1 2261 BOND = 115.8867 ANGLE = 341.9130 DIHED = 828.9945 VDWAALS = -1386.4117 EEL = -10714.2333 EGB = -2595.4476 1-4 VDW = 499.2079 1-4 EEL = 5226.1437 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 37 -7.6905E+03 1.1796E+00 8.9583E+00 HG1 2261 BOND = 116.4398 ANGLE = 339.7793 DIHED = 827.4553 VDWAALS = -1387.3186 EEL = -10717.3989 EGB = -2594.8272 1-4 VDW = 498.5243 1-4 EEL = 5226.8917 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 38 -7.6954E+03 1.7240E+00 1.5710E+01 CG 2018 BOND = 117.2849 ANGLE = 338.0989 DIHED = 826.0828 VDWAALS = -1388.4137 EEL = -10719.1367 EGB = -2594.8110 1-4 VDW = 498.0263 1-4 EEL = 5227.4859 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 39 -7.6969E+03 2.4845E+00 3.4240E+01 CG 2018 BOND = 121.6792 ANGLE = 337.2520 DIHED = 824.7828 VDWAALS = -1388.9230 EEL = -10723.6098 EGB = -2593.7832 1-4 VDW = 497.3315 1-4 EEL = 5228.3901 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 40 -7.6982E+03 2.9662E+00 5.2251E+01 CG 2018 BOND = 122.4214 ANGLE = 335.9897 DIHED = 824.0558 VDWAALS = -1389.9066 EEL = -10722.0464 EGB = -2594.4219 1-4 VDW = 497.3046 1-4 EEL = 5228.3649 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 41 -7.6962E+03 3.7761E+00 8.1776E+01 CG 2018 BOND = 129.7246 ANGLE = 336.4459 DIHED = 823.0041 VDWAALS = -1389.9766 EEL = -10728.4844 EGB = -2593.0093 1-4 VDW = 496.5133 1-4 EEL = 5229.5691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 42 -7.7136E+03 9.4359E-01 8.2754E+00 HG1 2261 BOND = 115.4157 ANGLE = 333.0023 DIHED = 822.7345 VDWAALS = -1390.5091 EEL = -10726.7178 EGB = -2593.4820 1-4 VDW = 496.5671 1-4 EEL = 5229.3671 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 43 -7.7196E+03 1.4348E+00 1.2647E+01 CD2 2535 BOND = 115.9541 ANGLE = 330.9004 DIHED = 821.2513 VDWAALS = -1391.6420 EEL = -10729.2072 EGB = -2593.0741 1-4 VDW = 496.0487 1-4 EEL = 5230.1367 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 44 -7.7185E+03 2.7291E+00 3.0345E+01 CG 2521 BOND = 122.7023 ANGLE = 330.9162 DIHED = 819.9765 VDWAALS = -1392.2377 EEL = -10733.9584 EGB = -2592.4215 1-4 VDW = 495.3596 1-4 EEL = 5231.1883 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 45 -7.7282E+03 9.0230E-01 7.8190E+00 HG1 2261 BOND = 115.0205 ANGLE = 328.6900 DIHED = 819.7559 VDWAALS = -1392.5697 EEL = -10733.2001 EGB = -2592.4160 1-4 VDW = 495.3849 1-4 EEL = 5231.1219 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 46 -7.7327E+03 1.1044E+00 7.4115E+00 HG1 2261 BOND = 115.0037 ANGLE = 327.2472 DIHED = 818.7954 VDWAALS = -1393.3413 EEL = -10735.0234 EGB = -2592.1435 1-4 VDW = 495.0587 1-4 EEL = 5231.6972 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 47 -7.7354E+03 1.6769E+00 1.5020E+01 C 2453 BOND = 117.2641 ANGLE = 326.4652 DIHED = 817.7556 VDWAALS = -1393.9047 EEL = -10738.4287 EGB = -2591.5934 1-4 VDW = 494.5692 1-4 EEL = 5232.4891 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 48 -7.7366E+03 2.1692E+00 2.1576E+01 C 146 BOND = 117.9240 ANGLE = 325.3104 DIHED = 817.1752 VDWAALS = -1394.6031 EEL = -10738.1231 EGB = -2591.5002 1-4 VDW = 494.5486 1-4 EEL = 5232.6258 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 49 -7.7372E+03 2.6284E+00 2.9798E+01 C 146 BOND = 121.6327 ANGLE = 325.6331 DIHED = 816.3898 VDWAALS = -1394.8193 EEL = -10742.5634 EGB = -2591.0746 1-4 VDW = 493.9853 1-4 EEL = 5233.5781 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -7.7360E+03 3.2494E+00 4.1139E+01 CD2 2535 BOND = 123.0338 ANGLE = 324.3271 DIHED = 815.9370 VDWAALS = -1395.5743 EEL = -10740.3102 EGB = -2590.8991 1-4 VDW = 494.2174 1-4 EEL = 5233.2719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 51 -7.7494E+03 7.9436E-01 6.9281E+00 HG1 2261 BOND = 114.0994 ANGLE = 322.5268 DIHED = 815.6203 VDWAALS = -1395.6158 EEL = -10742.9256 EGB = -2590.7797 1-4 VDW = 493.8590 1-4 EEL = 5233.8463 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 52 -7.7503E+03 7.4514E-01 6.9184E+00 HG1 2261 BOND = 114.0488 ANGLE = 322.2850 DIHED = 815.4454 VDWAALS = -1395.7312 EEL = -10743.4505 EGB = -2590.6935 1-4 VDW = 493.7884 1-4 EEL = 5233.9808 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 53 -7.7552E+03 1.7078E+00 1.5771E+01 CZ 2447 BOND = 116.8882 ANGLE = 320.7454 DIHED = 813.8374 VDWAALS = -1396.7781 EEL = -10748.3976 EGB = -2589.8885 1-4 VDW = 493.1482 1-4 EEL = 5235.2550 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 54 -7.7654E+03 1.6101E+00 1.4922E+01 CZ 2447 BOND = 116.2472 ANGLE = 317.8108 DIHED = 811.9485 VDWAALS = -1398.1731 EEL = -10753.4087 EGB = -2588.9625 1-4 VDW = 492.4808 1-4 EEL = 5236.6676 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 55 -7.8301E+03 2.0875E+00 4.8983E+01 OG1 2260 BOND = 118.6208 ANGLE = 299.0742 DIHED = 799.9877 VDWAALS = -1405.9933 EEL = -10798.4561 EGB = -2581.0382 1-4 VDW = 487.7101 1-4 EEL = 5250.0242 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 56 -7.8391E+03 3.3998E+00 1.1106E+02 OG1 2260 BOND = 131.2437 ANGLE = 295.1547 DIHED = 797.4991 VDWAALS = -1406.3526 EEL = -10823.9881 EGB = -2576.9032 1-4 VDW = 486.0635 1-4 EEL = 5258.1823 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 57 -7.6872E+03 1.0424E+01 1.0322E+02 C 146 BOND = 247.5514 ANGLE = 333.3448 DIHED = 807.2377 VDWAALS = -1392.7687 EEL = -10887.9599 EGB = -2564.5484 1-4 VDW = 486.2546 1-4 EEL = 5283.6783 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 58 -7.8595E+03 1.2954E+00 4.6434E+01 HG1 2261 BOND = 121.3004 ANGLE = 292.2477 DIHED = 797.4116 VDWAALS = -1405.4523 EEL = -10841.2353 EGB = -2573.3328 1-4 VDW = 485.1314 1-4 EEL = 5264.3941 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 59 -7.8636E+03 7.6131E-01 1.5957E+01 OG1 2260 BOND = 117.2292 ANGLE = 291.9875 DIHED = 797.0828 VDWAALS = -1406.5567 EEL = -10840.9252 EGB = -2572.3494 1-4 VDW = 485.3482 1-4 EEL = 5264.5611 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 60 -7.8639E+03 9.2162E-01 3.4914E+01 OG1 2260 BOND = 116.8768 ANGLE = 291.9734 DIHED = 796.9770 VDWAALS = -1406.9180 EEL = -10840.8203 EGB = -2572.0257 1-4 VDW = 485.4239 1-4 EEL = 5264.6179 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 61 -7.8679E+03 7.6944E-01 2.5278E+01 OG1 2260 BOND = 114.2282 ANGLE = 293.2524 DIHED = 796.3871 VDWAALS = -1408.9557 EEL = -10841.7211 EGB = -2571.6749 1-4 VDW = 486.0453 1-4 EEL = 5264.5851 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 62 -7.8728E+03 1.4544E+00 4.0796E+01 CB 2254 BOND = 111.0303 ANGLE = 298.5992 DIHED = 794.8142 VDWAALS = -1414.5887 EEL = -10844.3346 EGB = -2570.7054 1-4 VDW = 487.9111 1-4 EEL = 5264.5128 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 63 -7.8821E+03 1.5306E+00 2.7520E+01 OG1 2260 BOND = 106.1667 ANGLE = 302.6675 DIHED = 792.4868 VDWAALS = -1420.7067 EEL = -10849.0621 EGB = -2568.8202 1-4 VDW = 490.4955 1-4 EEL = 5264.6625 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 64 -7.8821E+03 1.6096E+00 2.8876E+01 OG1 2260 BOND = 106.2177 ANGLE = 303.0028 DIHED = 792.3785 VDWAALS = -1421.0087 EEL = -10849.3089 EGB = -2568.7242 1-4 VDW = 490.6368 1-4 EEL = 5264.6727 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 65 -7.8933E+03 1.3838E+00 3.3250E+01 CB 2254 BOND = 101.9127 ANGLE = 301.9515 DIHED = 789.7758 VDWAALS = -1424.6145 EEL = -10852.9544 EGB = -2567.0261 1-4 VDW = 492.1621 1-4 EEL = 5265.4885 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 66 -7.8937E+03 1.6372E+00 4.2728E+01 CB 2254 BOND = 102.2459 ANGLE = 302.3221 DIHED = 789.2880 VDWAALS = -1425.3575 EEL = -10853.7826 EGB = -2566.6503 1-4 VDW = 492.5431 1-4 EEL = 5265.6851 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 67 -7.9062E+03 1.4873E+00 2.0722E+01 HA 2253 BOND = 100.9416 ANGLE = 291.3770 DIHED = 786.7588 VDWAALS = -1426.1118 EEL = -10853.8821 EGB = -2564.8333 1-4 VDW = 492.9804 1-4 EEL = 5266.5468 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 68 -7.9063E+03 1.5787E+00 2.1558E+01 HA 2253 BOND = 101.3221 ANGLE = 290.8397 DIHED = 786.6406 VDWAALS = -1426.1324 EEL = -10853.8874 EGB = -2564.7053 1-4 VDW = 493.0292 1-4 EEL = 5266.6118 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 69 -7.9091E+03 2.2047E+00 4.4231E+01 CG 174 BOND = 108.9289 ANGLE = 277.4172 DIHED = 785.7269 VDWAALS = -1424.8914 EEL = -10849.6773 EGB = -2563.9619 1-4 VDW = 492.0850 1-4 EEL = 5265.2284 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 70 -7.9130E+03 1.1189E+00 1.6773E+01 CG 174 BOND = 102.3782 ANGLE = 281.7605 DIHED = 785.8841 VDWAALS = -1425.5484 EEL = -10851.4980 EGB = -2564.2613 1-4 VDW = 492.4288 1-4 EEL = 5265.8215 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 71 -7.9167E+03 7.8004E-01 1.4398E+01 CA 2252 BOND = 103.8784 ANGLE = 277.7667 DIHED = 785.4653 VDWAALS = -1424.8424 EEL = -10851.2922 EGB = -2564.1395 1-4 VDW = 491.5617 1-4 EEL = 5264.8705 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 72 -7.9168E+03 8.4457E-01 1.6372E+01 CG 174 BOND = 104.3097 ANGLE = 277.4090 DIHED = 785.4317 VDWAALS = -1424.7559 EEL = -10851.2680 EGB = -2564.1268 1-4 VDW = 491.4676 1-4 EEL = 5264.7628 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 73 -7.9197E+03 7.7087E-01 1.5740E+01 CG 174 BOND = 106.3575 ANGLE = 274.7235 DIHED = 784.8878 VDWAALS = -1424.3279 EEL = -10852.1228 EGB = -2564.4262 1-4 VDW = 491.0540 1-4 EEL = 5264.1295 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 74 -7.9200E+03 1.0234E+00 2.8883E+01 CG 174 BOND = 107.8077 ANGLE = 273.9003 DIHED = 784.6907 VDWAALS = -1424.1371 EEL = -10852.4711 EGB = -2564.5531 1-4 VDW = 490.8957 1-4 EEL = 5263.8703 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 75 -7.9237E+03 8.0327E-01 1.2743E+01 CA 2252 BOND = 109.4276 ANGLE = 271.6385 DIHED = 783.9628 VDWAALS = -1423.9667 EEL = -10854.4552 EGB = -2564.3897 1-4 VDW = 490.5539 1-4 EEL = 5263.4798 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 76 -7.9238E+03 7.8908E-01 1.2407E+01 CA 2252 BOND = 109.3652 ANGLE = 271.6419 DIHED = 783.9617 VDWAALS = -1423.9782 EEL = -10854.4659 EGB = -2564.3845 1-4 VDW = 490.5531 1-4 EEL = 5263.4880 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 77 -7.9239E+03 7.7261E-01 1.2007E+01 CA 2252 BOND = 109.2913 ANGLE = 271.6465 DIHED = 783.9604 VDWAALS = -1423.9920 EEL = -10854.4788 EGB = -2564.3782 1-4 VDW = 490.5523 1-4 EEL = 5263.4979 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 78 -7.9240E+03 7.5363E-01 1.1533E+01 CA 2252 BOND = 109.2044 ANGLE = 271.6527 DIHED = 783.9587 VDWAALS = -1424.0089 EEL = -10854.4945 EGB = -2564.3707 1-4 VDW = 490.5514 1-4 EEL = 5263.5101 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 79 -7.9241E+03 7.3198E-01 1.0972E+01 CA 2252 BOND = 109.1023 ANGLE = 271.6611 DIHED = 783.9566 VDWAALS = -1424.0293 EEL = -10854.5136 EGB = -2564.3615 1-4 VDW = 490.5503 1-4 EEL = 5263.5251 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 80 -7.9250E+03 5.7730E-01 6.0082E+00 CA 2252 BOND = 108.2878 ANGLE = 271.7702 DIHED = 783.9382 VDWAALS = -1424.2156 EEL = -10854.6885 EGB = -2564.2791 1-4 VDW = 490.5427 1-4 EEL = 5263.6630 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 81 -7.9261E+03 7.4573E-01 2.1632E+01 CG 174 BOND = 107.0292 ANGLE = 272.3986 DIHED = 783.9039 VDWAALS = -1424.7500 EEL = -10855.1978 EGB = -2564.0421 1-4 VDW = 490.5273 1-4 EEL = 5264.0648 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 82 -7.9282E+03 7.4106E-01 1.9766E+01 CG 174 BOND = 104.1567 ANGLE = 273.9477 DIHED = 783.7570 VDWAALS = -1425.7880 EEL = -10856.2491 EGB = -2563.6669 1-4 VDW = 490.6336 1-4 EEL = 5265.0034 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 83 -7.9282E+03 8.0419E-01 2.3440E+01 CG 174 BOND = 104.0245 ANGLE = 274.1305 DIHED = 783.7483 VDWAALS = -1425.8775 EEL = -10856.3426 EGB = -2563.6342 1-4 VDW = 490.6445 1-4 EEL = 5265.0867 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 84 -7.9311E+03 6.4072E-01 1.0369E+01 CA 2252 BOND = 102.2995 ANGLE = 275.5319 DIHED = 783.3722 VDWAALS = -1426.8844 EEL = -10858.3381 EGB = -2563.4855 1-4 VDW = 490.5323 1-4 EEL = 5265.8637 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 85 -7.9315E+03 8.6812E-01 1.8835E+01 CG 174 BOND = 102.1058 ANGLE = 276.5452 DIHED = 783.2369 VDWAALS = -1427.3505 EEL = -10859.3071 EGB = -2563.4179 1-4 VDW = 490.4915 1-4 EEL = 5266.2421 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 86 -7.9348E+03 8.8328E-01 1.5653E+01 CG 174 BOND = 102.4839 ANGLE = 277.6371 DIHED = 782.6467 VDWAALS = -1428.1775 EEL = -10862.2964 EGB = -2563.0070 1-4 VDW = 489.4047 1-4 EEL = 5266.4938 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 87 -7.9348E+03 9.1285E-01 1.6828E+01 CG 174 BOND = 102.5657 ANGLE = 277.7060 DIHED = 782.6326 VDWAALS = -1428.2030 EEL = -10862.3980 EGB = -2562.9936 1-4 VDW = 489.3694 1-4 EEL = 5266.5025 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 88 -7.9381E+03 8.5884E-01 1.6580E+01 CA 2252 BOND = 104.6787 ANGLE = 277.4852 DIHED = 782.1342 VDWAALS = -1427.9265 EEL = -10865.3151 EGB = -2562.7351 1-4 VDW = 487.5239 1-4 EEL = 5266.0220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 89 -7.9381E+03 8.3771E-01 1.6281E+01 CA 2252 BOND = 104.5759 ANGLE = 277.4676 DIHED = 782.1418 VDWAALS = -1427.9352 EEL = -10865.2449 EGB = -2562.7409 1-4 VDW = 487.5673 1-4 EEL = 5266.0336 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 90 -7.9410E+03 7.3240E-01 1.1203E+01 CB 2254 BOND = 107.5172 ANGLE = 275.5266 DIHED = 781.5923 VDWAALS = -1426.6403 EEL = -10868.0029 EGB = -2562.7263 1-4 VDW = 485.7512 1-4 EEL = 5266.0151 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 91 -7.9410E+03 7.3475E-01 1.1276E+01 CB 2254 BOND = 107.5325 ANGLE = 275.5229 DIHED = 781.5910 VDWAALS = -1426.6359 EEL = -10868.0118 EGB = -2562.7263 1-4 VDW = 485.7454 1-4 EEL = 5266.0150 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 92 -7.9434E+03 6.5973E-01 1.1898E+01 CB 2254 BOND = 110.3758 ANGLE = 272.0474 DIHED = 781.0133 VDWAALS = -1425.2937 EEL = -10870.4044 EGB = -2561.8649 1-4 VDW = 484.5396 1-4 EEL = 5266.1404 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 93 -7.9435E+03 7.5033E-01 1.1987E+01 CB 2254 BOND = 111.0121 ANGLE = 271.6206 DIHED = 780.9413 VDWAALS = -1425.0830 EEL = -10870.7652 EGB = -2561.7370 1-4 VDW = 484.3616 1-4 EEL = 5266.1599 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 94 -7.9458E+03 8.3499E-01 1.2762E+01 CG 2018 BOND = 113.5372 ANGLE = 271.0158 DIHED = 780.2763 VDWAALS = -1424.0382 EEL = -10874.6760 EGB = -2561.8273 1-4 VDW = 483.3412 1-4 EEL = 5266.6067 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 95 -7.9458E+03 7.5071E-01 1.0692E+01 CG 2018 BOND = 113.1065 ANGLE = 271.0255 DIHED = 780.3332 VDWAALS = -1424.1453 EEL = -10874.2953 EGB = -2561.8170 1-4 VDW = 483.4387 1-4 EEL = 5266.5626 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 96 -7.9489E+03 8.3840E-01 1.6426E+01 OD2 2547 BOND = 113.3540 ANGLE = 271.5968 DIHED = 779.5316 VDWAALS = -1424.3448 EEL = -10878.2860 EGB = -2560.8736 1-4 VDW = 482.9470 1-4 EEL = 5267.2126 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 97 -7.9492E+03 1.1799E+00 2.4397E+01 OD2 2547 BOND = 114.2772 ANGLE = 272.0864 DIHED = 779.1899 VDWAALS = -1424.4056 EEL = -10880.1766 EGB = -2560.4353 1-4 VDW = 482.7243 1-4 EEL = 5267.5267 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 98 -7.9544E+03 8.5636E-01 1.3780E+01 HG1 2261 BOND = 112.3259 ANGLE = 272.3240 DIHED = 778.0640 VDWAALS = -1425.7822 EEL = -10882.4531 EGB = -2559.4480 1-4 VDW = 482.4042 1-4 EEL = 5268.1709 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 99 -7.9562E+03 1.2191E+00 1.7240E+01 CG 2545 BOND = 112.2285 ANGLE = 273.6993 DIHED = 777.1246 VDWAALS = -1426.9788 EEL = -10884.8134 EGB = -2558.4716 1-4 VDW = 482.1365 1-4 EEL = 5268.8846 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -7.9626E+03 1.2880E+00 2.8143E+01 OG1 2260 BOND = 109.9640 ANGLE = 275.7017 DIHED = 775.2942 VDWAALS = -1428.8691 EEL = -10890.2627 EGB = -2555.5893 1-4 VDW = 481.7835 1-4 EEL = 5269.3438 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 101 -7.9628E+03 1.2560E+00 2.7602E+01 OG1 2260 BOND = 109.8713 ANGLE = 275.6763 DIHED = 775.2917 VDWAALS = -1428.8731 EEL = -10890.2612 EGB = -2555.6137 1-4 VDW = 481.7823 1-4 EEL = 5269.3269 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 102 -7.9630E+03 1.2185E+00 2.6955E+01 OG1 2260 BOND = 109.7658 ANGLE = 275.6458 DIHED = 775.2885 VDWAALS = -1428.8777 EEL = -10890.2596 EGB = -2555.6427 1-4 VDW = 481.7808 1-4 EEL = 5269.3063 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 103 -7.9632E+03 1.1746E+00 2.6181E+01 OG1 2260 BOND = 109.6471 ANGLE = 275.6091 DIHED = 775.2847 VDWAALS = -1428.8831 EEL = -10890.2581 EGB = -2555.6770 1-4 VDW = 481.7791 1-4 EEL = 5269.2813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 104 -7.9635E+03 1.1239E+00 2.5257E+01 OG1 2260 BOND = 109.5158 ANGLE = 275.5647 DIHED = 775.2799 VDWAALS = -1428.8893 EEL = -10890.2569 EGB = -2555.7175 1-4 VDW = 481.7770 1-4 EEL = 5269.2508 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 105 -7.9644E+03 9.4027E-01 2.1629E+01 OG1 2260 BOND = 109.0975 ANGLE = 275.3960 DIHED = 775.2607 VDWAALS = -1428.9121 EEL = -10890.2544 EGB = -2555.8743 1-4 VDW = 481.7691 1-4 EEL = 5269.1283 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 106 -7.9664E+03 8.0872E-01 1.3106E+01 CG 2545 BOND = 109.0884 ANGLE = 274.9526 DIHED = 775.1929 VDWAALS = -1429.0113 EEL = -10890.2435 EGB = -2556.6310 1-4 VDW = 481.7411 1-4 EEL = 5268.5408 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 107 -7.9686E+03 5.6955E-01 1.0972E+01 OG1 2260 BOND = 109.0297 ANGLE = 273.6890 DIHED = 775.0638 VDWAALS = -1428.9064 EEL = -10890.5203 EGB = -2556.6205 1-4 VDW = 481.7235 1-4 EEL = 5267.8979 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 108 -7.9694E+03 7.9969E-01 1.6094E+01 CG 2545 BOND = 109.8277 ANGLE = 272.9827 DIHED = 775.0123 VDWAALS = -1428.7868 EEL = -10890.7918 EGB = -2556.6169 1-4 VDW = 481.7278 1-4 EEL = 5267.2772 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 109 -7.9711E+03 9.8661E-01 2.5198E+01 CG 2545 BOND = 109.3718 ANGLE = 270.2685 DIHED = 774.8776 VDWAALS = -1428.9858 EEL = -10887.4997 EGB = -2557.4558 1-4 VDW = 481.9941 1-4 EEL = 5266.2872 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 110 -7.9715E+03 6.6743E-01 1.3425E+01 CG 2545 BOND = 108.9088 ANGLE = 270.8447 DIHED = 774.8851 VDWAALS = -1428.9412 EEL = -10888.4383 EGB = -2557.2124 1-4 VDW = 481.9079 1-4 EEL = 5266.5685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 111 -7.9732E+03 5.5824E-01 8.7136E+00 CG2 2256 BOND = 107.8425 ANGLE = 269.8041 DIHED = 774.7236 VDWAALS = -1428.9971 EEL = -10888.3609 EGB = -2556.7865 1-4 VDW = 482.1275 1-4 EEL = 5266.4563 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 112 -7.9732E+03 6.4711E-01 1.1878E+01 CG 2545 BOND = 107.8290 ANGLE = 269.6914 DIHED = 774.7042 VDWAALS = -1429.0033 EEL = -10888.3471 EGB = -2556.7116 1-4 VDW = 482.1703 1-4 EEL = 5266.4365 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 113 -7.9749E+03 5.4536E-01 9.8225E+00 OG1 2260 BOND = 107.2524 ANGLE = 269.3454 DIHED = 774.5044 VDWAALS = -1429.3813 EEL = -10889.3117 EGB = -2556.5558 1-4 VDW = 482.5340 1-4 EEL = 5266.6672 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 114 -7.9749E+03 5.6067E-01 1.0311E+01 OG1 2260 BOND = 107.2655 ANGLE = 269.3491 DIHED = 774.5016 VDWAALS = -1429.3912 EEL = -10889.3393 EGB = -2556.5516 1-4 VDW = 482.5453 1-4 EEL = 5266.6738 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 115 -7.9764E+03 5.4508E-01 7.8400E+00 CG2 2256 BOND = 106.4860 ANGLE = 268.3884 DIHED = 774.1795 VDWAALS = -1429.6078 EEL = -10890.6582 EGB = -2555.6804 1-4 VDW = 482.9902 1-4 EEL = 5267.4628 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 116 -7.9765E+03 6.3502E-01 9.2295E+00 CG2 2256 BOND = 106.4927 ANGLE = 268.2786 DIHED = 774.1357 VDWAALS = -1429.6416 EEL = -10890.8971 EGB = -2555.5237 1-4 VDW = 483.0744 1-4 EEL = 5267.6058 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 117 -7.9781E+03 5.4975E-01 1.0316E+01 OG1 2260 BOND = 105.6628 ANGLE = 267.5056 DIHED = 773.6992 VDWAALS = -1429.9399 EEL = -10892.2985 EGB = -2554.8909 1-4 VDW = 483.8386 1-4 EEL = 5268.2879 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 118 -7.9781E+03 5.9281E-01 1.0603E+01 OG1 2260 BOND = 105.6708 ANGLE = 267.4792 DIHED = 773.6711 VDWAALS = -1429.9616 EEL = -10892.4150 EGB = -2554.8388 1-4 VDW = 483.9044 1-4 EEL = 5268.3448 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 119 -7.9795E+03 6.1181E-01 1.1527E+01 OG1 2260 BOND = 105.8617 ANGLE = 266.6714 DIHED = 773.2926 VDWAALS = -1430.3889 EEL = -10893.5011 EGB = -2554.2429 1-4 VDW = 484.6092 1-4 EEL = 5268.2095 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 120 -7.9795E+03 5.6319E-01 1.0677E+01 OG1 2260 BOND = 105.7697 ANGLE = 266.7072 DIHED = 773.3162 VDWAALS = -1430.3581 EEL = -10893.4174 EGB = -2554.2885 1-4 VDW = 484.5533 1-4 EEL = 5268.2198 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 121 -7.9810E+03 4.5886E-01 6.8657E+00 CG 174 BOND = 106.1497 ANGLE = 265.4446 DIHED = 772.9741 VDWAALS = -1430.8964 EEL = -10892.9978 EGB = -2554.0974 1-4 VDW = 484.8889 1-4 EEL = 5267.5410 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 122 -7.9811E+03 5.6237E-01 1.0693E+01 CG 174 BOND = 106.4607 ANGLE = 265.1965 DIHED = 772.9008 VDWAALS = -1431.0364 EEL = -10892.8824 EGB = -2554.0469 1-4 VDW = 484.9859 1-4 EEL = 5267.3557 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 123 -7.9823E+03 7.4171E-01 2.2119E+01 CG 174 BOND = 107.3893 ANGLE = 264.1628 DIHED = 772.3999 VDWAALS = -1431.3851 EEL = -10892.9688 EGB = -2553.8461 1-4 VDW = 485.3460 1-4 EEL = 5266.5608 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 124 -7.9824E+03 6.1630E-01 1.6841E+01 CG 174 BOND = 107.0711 ANGLE = 264.2631 DIHED = 772.4694 VDWAALS = -1431.3344 EEL = -10892.9549 EGB = -2553.8768 1-4 VDW = 485.2851 1-4 EEL = 5266.6876 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 125 -7.9839E+03 5.8769E-01 1.1120E+01 CG 174 BOND = 107.2510 ANGLE = 263.1689 DIHED = 772.0451 VDWAALS = -1431.7628 EEL = -10893.0167 EGB = -2553.6630 1-4 VDW = 485.7119 1-4 EEL = 5266.3975 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 126 -7.9839E+03 5.6850E-01 1.0240E+01 CG 174 BOND = 107.2100 ANGLE = 263.1529 DIHED = 772.0443 VDWAALS = -1431.7696 EEL = -10893.0261 EGB = -2553.6495 1-4 VDW = 485.7085 1-4 EEL = 5266.4052 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 127 -7.9840E+03 5.4660E-01 9.2332E+00 CG 174 BOND = 107.1622 ANGLE = 263.1347 DIHED = 772.0434 VDWAALS = -1431.7779 EEL = -10893.0373 EGB = -2553.6333 1-4 VDW = 485.7043 1-4 EEL = 5266.4147 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 128 -7.9841E+03 5.2195E-01 8.0976E+00 CG 174 BOND = 107.1067 ANGLE = 263.1142 DIHED = 772.0421 VDWAALS = -1431.7881 EEL = -10893.0508 EGB = -2553.6140 1-4 VDW = 485.6993 1-4 EEL = 5266.4264 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 129 -7.9841E+03 4.9473E-01 6.8418E+00 CG 174 BOND = 107.0425 ANGLE = 263.0916 DIHED = 772.0404 VDWAALS = -1431.8004 EEL = -10893.0669 EGB = -2553.5908 1-4 VDW = 485.6931 1-4 EEL = 5266.4410 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 130 -7.9848E+03 3.5393E-01 6.6965E+00 CG 174 BOND = 106.5053 ANGLE = 262.9138 DIHED = 772.0217 VDWAALS = -1431.9499 EEL = -10893.2615 EGB = -2553.3148 1-4 VDW = 485.6182 1-4 EEL = 5266.6246 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 131 -7.9850E+03 4.8535E-01 1.5218E+01 CG 174 BOND = 106.4020 ANGLE = 262.8744 DIHED = 772.0153 VDWAALS = -1432.0424 EEL = -10893.3838 EGB = -2553.1422 1-4 VDW = 485.5725 1-4 EEL = 5266.7400 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 132 -7.9858E+03 4.4476E-01 1.0717E+01 CG 174 BOND = 105.0585 ANGLE = 263.4130 DIHED = 771.9122 VDWAALS = -1432.3498 EEL = -10893.7068 EGB = -2552.7790 1-4 VDW = 485.4049 1-4 EEL = 5267.2480 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 133 -7.9858E+03 4.6888E-01 1.2169E+01 CG 174 BOND = 105.0136 ANGLE = 263.4550 DIHED = 771.9081 VDWAALS = -1432.3666 EEL = -10893.7249 EGB = -2552.7589 1-4 VDW = 485.3959 1-4 EEL = 5267.2764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 134 -7.9868E+03 4.0136E-01 5.6624E+00 OD2 2547 BOND = 104.0731 ANGLE = 264.2593 DIHED = 771.6401 VDWAALS = -1432.6191 EEL = -10894.4441 EGB = -2552.4972 1-4 VDW = 485.1257 1-4 EEL = 5267.6139 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 135 -7.9870E+03 5.4997E-01 1.1370E+01 CG 174 BOND = 103.8709 ANGLE = 264.7453 DIHED = 771.5324 VDWAALS = -1432.7346 EEL = -10894.7895 EGB = -2552.3730 1-4 VDW = 485.0004 1-4 EEL = 5267.7766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 136 -7.9883E+03 5.0351E-01 7.4299E+00 CB 2542 BOND = 103.8169 ANGLE = 265.3799 DIHED = 771.1200 VDWAALS = -1433.2136 EEL = -10895.3151 EGB = -2552.1426 1-4 VDW = 484.4104 1-4 EEL = 5267.6314 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 137 -7.9883E+03 5.7759E-01 8.9956E+00 CB 2542 BOND = 103.9272 ANGLE = 265.5342 DIHED = 771.0650 VDWAALS = -1433.2868 EEL = -10895.3991 EGB = -2552.1062 1-4 VDW = 484.3186 1-4 EEL = 5267.6084 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 138 -7.9900E+03 4.9576E-01 5.4552E+00 CG 174 BOND = 104.2109 ANGLE = 266.4885 DIHED = 770.6812 VDWAALS = -1433.4527 EEL = -10896.0973 EGB = -2552.0907 1-4 VDW = 483.4039 1-4 EEL = 5266.8712 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 139 -7.9900E+03 5.9918E-01 8.9252E+00 CG 174 BOND = 104.4702 ANGLE = 266.8158 DIHED = 770.6164 VDWAALS = -1433.4839 EEL = -10896.2639 EGB = -2552.0887 1-4 VDW = 483.1901 1-4 EEL = 5266.6948 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 140 -7.9909E+03 8.2503E-01 1.3365E+01 CG 174 BOND = 105.6737 ANGLE = 267.9248 DIHED = 770.2299 VDWAALS = -1432.9754 EEL = -10897.5806 EGB = -2552.3648 1-4 VDW = 482.1085 1-4 EEL = 5266.1291 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 141 -7.9912E+03 4.9629E-01 5.6257E+00 CG 174 BOND = 104.8631 ANGLE = 267.3880 DIHED = 770.3267 VDWAALS = -1433.1635 EEL = -10897.1241 EGB = -2552.2660 1-4 VDW = 482.4771 1-4 EEL = 5266.3246 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 142 -7.9923E+03 3.7482E-01 5.0458E+00 OD2 2547 BOND = 105.8414 ANGLE = 266.4021 DIHED = 770.0243 VDWAALS = -1432.6516 EEL = -10898.4495 EGB = -2551.9924 1-4 VDW = 482.0404 1-4 EEL = 5266.5285 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 143 -7.9924E+03 5.2432E-01 5.9340E+00 CD 1710 BOND = 106.7445 ANGLE = 265.9320 DIHED = 769.8708 VDWAALS = -1432.3195 EEL = -10899.2819 EGB = -2551.8223 1-4 VDW = 481.7721 1-4 EEL = 5266.6582 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 144 -7.9936E+03 5.9076E-01 1.0572E+01 CD 1710 BOND = 108.5956 ANGLE = 265.2806 DIHED = 769.4533 VDWAALS = -1431.3683 EEL = -10902.7576 EGB = -2551.4188 1-4 VDW = 481.0446 1-4 EEL = 5267.5538 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 145 -7.9936E+03 5.4197E-01 9.2534E+00 CD 1710 BOND = 108.3753 ANGLE = 265.3091 DIHED = 769.4830 VDWAALS = -1431.4468 EEL = -10902.4794 EGB = -2551.4505 1-4 VDW = 481.1020 1-4 EEL = 5267.4818 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 146 -7.9950E+03 5.6560E-01 8.6490E+00 CD 1710 BOND = 109.2943 ANGLE = 265.3161 DIHED = 768.9957 VDWAALS = -1430.8497 EEL = -10906.2639 EGB = -2550.6592 1-4 VDW = 480.5701 1-4 EEL = 5268.6398 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 147 -7.9950E+03 6.3661E-01 1.1032E+01 CD 1710 BOND = 109.5255 ANGLE = 265.3561 DIHED = 768.9373 VDWAALS = -1430.7667 EEL = -10906.7684 EGB = -2550.5548 1-4 VDW = 480.5006 1-4 EEL = 5268.7950 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 148 -7.9967E+03 5.0955E-01 5.3358E+00 OD2 2547 BOND = 109.3418 ANGLE = 264.8655 DIHED = 768.3265 VDWAALS = -1430.7312 EEL = -10909.3395 EGB = -2549.6510 1-4 VDW = 480.2536 1-4 EEL = 5270.2547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 149 -7.9968E+03 6.4477E-01 8.5088E+00 CD 1710 BOND = 109.5678 ANGLE = 264.8345 DIHED = 768.1449 VDWAALS = -1430.7088 EEL = -10910.2072 EGB = -2549.3508 1-4 VDW = 480.1744 1-4 EEL = 5270.7505 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -7.9991E+03 7.6838E-01 1.0853E+01 CB 2143 BOND = 109.3252 ANGLE = 264.8413 DIHED = 767.2956 VDWAALS = -1431.1807 EEL = -10913.2095 EGB = -2548.0029 1-4 VDW = 480.1292 1-4 EEL = 5271.6964 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 151 -7.9992E+03 7.4347E-01 1.0502E+01 CB 2143 BOND = 109.2677 ANGLE = 264.8467 DIHED = 767.2944 VDWAALS = -1431.1875 EEL = -10913.2063 EGB = -2548.0177 1-4 VDW = 480.1317 1-4 EEL = 5271.6741 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 152 -7.9993E+03 7.1479E-01 1.0082E+01 CB 2143 BOND = 109.2025 ANGLE = 264.8533 DIHED = 767.2929 VDWAALS = -1431.1960 EEL = -10913.2018 EGB = -2548.0351 1-4 VDW = 480.1348 1-4 EEL = 5271.6467 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 153 -7.9994E+03 6.8217E-01 9.5816E+00 CB 2143 BOND = 109.1294 ANGLE = 264.8614 DIHED = 767.2908 VDWAALS = -1431.2066 EEL = -10913.1954 EGB = -2548.0557 1-4 VDW = 480.1389 1-4 EEL = 5271.6129 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 154 -7.9996E+03 6.4568E-01 8.9881E+00 CB 2143 BOND = 109.0487 ANGLE = 264.8711 DIHED = 767.2882 VDWAALS = -1431.2200 EEL = -10913.1863 EGB = -2548.0800 1-4 VDW = 480.1441 1-4 EEL = 5271.5712 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 155 -8.0004E+03 4.5378E-01 4.6666E+00 CB 2143 BOND = 108.6319 ANGLE = 264.9775 DIHED = 767.2695 VDWAALS = -1431.3243 EEL = -10913.1053 EGB = -2548.2549 1-4 VDW = 480.1878 1-4 EEL = 5271.2511 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 156 -8.0008E+03 5.8136E-01 7.6988E+00 CG 2018 BOND = 108.5735 ANGLE = 265.3085 DIHED = 767.2564 VDWAALS = -1431.4828 EEL = -10912.9805 EGB = -2548.5271 1-4 VDW = 480.2593 1-4 EEL = 5270.7561 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 157 -8.0021E+03 4.1732E-01 6.5110E+00 CB 2143 BOND = 108.0210 ANGLE = 265.2615 DIHED = 767.1567 VDWAALS = -1431.9711 EEL = -10912.1059 EGB = -2548.6358 1-4 VDW = 480.5328 1-4 EEL = 5269.6005 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 158 -8.0022E+03 5.2025E-01 7.9925E+00 CG 2018 BOND = 108.0438 ANGLE = 265.3580 DIHED = 767.1440 VDWAALS = -1432.1268 EEL = -10911.8200 EGB = -2548.6724 1-4 VDW = 480.6265 1-4 EEL = 5269.2220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 159 -8.0033E+03 5.4379E-01 9.5418E+00 CG 2018 BOND = 106.9419 ANGLE = 264.6787 DIHED = 766.9549 VDWAALS = -1432.8627 EEL = -10909.4424 EGB = -2548.7303 1-4 VDW = 481.0431 1-4 EEL = 5268.1584 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 160 -8.0033E+03 5.0247E-01 8.2561E+00 CG 2018 BOND = 106.9666 ANGLE = 264.7073 DIHED = 766.9655 VDWAALS = -1432.8101 EEL = -10909.6164 EGB = -2548.7258 1-4 VDW = 481.0118 1-4 EEL = 5268.2364 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 161 -8.0043E+03 4.7225E-01 6.6788E+00 CG 2018 BOND = 105.9094 ANGLE = 264.5652 DIHED = 766.7507 VDWAALS = -1433.3564 EEL = -10908.5464 EGB = -2548.4933 1-4 VDW = 481.2827 1-4 EEL = 5267.5981 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 162 -8.0043E+03 4.9450E-01 7.4005E+00 CG 2018 BOND = 105.8903 ANGLE = 264.5702 DIHED = 766.7425 VDWAALS = -1433.3819 EEL = -10908.4948 EGB = -2548.4822 1-4 VDW = 481.2963 1-4 EEL = 5267.5673 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 163 -8.0053E+03 4.6971E-01 5.3913E+00 CG 2018 BOND = 105.3110 ANGLE = 264.3677 DIHED = 766.5289 VDWAALS = -1433.8020 EEL = -10908.6664 EGB = -2548.0905 1-4 VDW = 481.5535 1-4 EEL = 5267.4993 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 164 -8.0053E+03 4.7032E-01 5.4078E+00 CG 2018 BOND = 105.3111 ANGLE = 264.3678 DIHED = 766.5288 VDWAALS = -1433.8025 EEL = -10908.6666 EGB = -2548.0900 1-4 VDW = 481.5539 1-4 EEL = 5267.4992 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 165 -8.0065E+03 4.4642E-01 5.1667E+00 CA 2141 BOND = 105.1903 ANGLE = 262.9605 DIHED = 766.1618 VDWAALS = -1433.9669 EEL = -10909.5424 EGB = -2547.2114 1-4 VDW = 481.9602 1-4 EEL = 5267.9780 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 166 -8.0066E+03 5.8891E-01 8.1723E+00 CD2 2535 BOND = 105.3497 ANGLE = 262.5281 DIHED = 766.0531 VDWAALS = -1434.0202 EEL = -10909.8746 EGB = -2546.8806 1-4 VDW = 482.1200 1-4 EEL = 5268.1595 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 167 -8.0078E+03 5.0415E-01 6.5418E+00 OD2 2547 BOND = 104.6078 ANGLE = 261.2799 DIHED = 765.6288 VDWAALS = -1434.0904 EEL = -10910.8423 EGB = -2546.1437 1-4 VDW = 482.8346 1-4 EEL = 5268.9159 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 168 -8.0078E+03 4.9211E-01 6.3329E+00 OD2 2547 BOND = 104.6073 ANGLE = 261.3006 DIHED = 765.6366 VDWAALS = -1434.0895 EEL = -10910.8194 EGB = -2546.1609 1-4 VDW = 482.8172 1-4 EEL = 5268.8980 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 169 -8.0088E+03 4.0251E-01 5.0324E+00 CG 174 BOND = 104.5030 ANGLE = 260.8717 DIHED = 765.3960 VDWAALS = -1434.2777 EEL = -10911.5132 EGB = -2545.7750 1-4 VDW = 483.2596 1-4 EEL = 5268.7519 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 170 -8.0088E+03 4.4730E-01 6.3377E+00 CG 174 BOND = 104.5584 ANGLE = 260.8491 DIHED = 765.3731 VDWAALS = -1434.2987 EEL = -10911.5975 EGB = -2545.7287 1-4 VDW = 483.3146 1-4 EEL = 5268.7344 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 171 -8.0096E+03 4.1902E-01 7.7104E+00 CG 174 BOND = 105.1917 ANGLE = 260.2583 DIHED = 765.1288 VDWAALS = -1434.6375 EEL = -10911.9192 EGB = -2545.5384 1-4 VDW = 483.7046 1-4 EEL = 5268.2467 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 172 -8.0096E+03 3.9308E-01 6.8727E+00 CG 174 BOND = 105.1215 ANGLE = 260.2803 DIHED = 765.1408 VDWAALS = -1434.6180 EEL = -10911.8997 EGB = -2545.5495 1-4 VDW = 483.6809 1-4 EEL = 5268.2757 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 173 -8.0103E+03 3.5630E-01 8.5154E+00 CG 174 BOND = 105.4053 ANGLE = 260.2437 DIHED = 764.8551 VDWAALS = -1434.7102 EEL = -10912.4655 EGB = -2545.5820 1-4 VDW = 483.9068 1-4 EEL = 5268.0583 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 174 -8.0103E+03 4.3255E-01 1.2249E+01 CG 174 BOND = 105.5714 ANGLE = 260.2777 DIHED = 764.7916 VDWAALS = -1434.7308 EEL = -10912.6043 EGB = -2545.5915 1-4 VDW = 483.9627 1-4 EEL = 5268.0061 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 175 -8.0112E+03 5.6219E-01 1.4176E+01 CG 174 BOND = 105.9036 ANGLE = 260.1444 DIHED = 764.4347 VDWAALS = -1434.8039 EEL = -10913.5705 EGB = -2545.4414 1-4 VDW = 484.0550 1-4 EEL = 5268.0475 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 176 -8.0113E+03 5.3512E-01 1.2845E+01 CG 174 BOND = 105.8681 ANGLE = 260.1184 DIHED = 764.4346 VDWAALS = -1434.8079 EEL = -10913.5784 EGB = -2545.4274 1-4 VDW = 484.0471 1-4 EEL = 5268.0543 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 177 -8.0114E+03 5.0447E-01 1.1323E+01 CG 174 BOND = 105.8283 ANGLE = 260.0879 DIHED = 764.4344 VDWAALS = -1434.8127 EEL = -10913.5881 EGB = -2545.4104 1-4 VDW = 484.0373 1-4 EEL = 5268.0629 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 178 -8.0114E+03 4.7047E-01 9.6113E+00 CG 174 BOND = 105.7842 ANGLE = 260.0525 DIHED = 764.4341 VDWAALS = -1434.8182 EEL = -10913.6000 EGB = -2545.3898 1-4 VDW = 484.0251 1-4 EEL = 5268.0740 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 179 -8.0115E+03 4.3382E-01 7.7355E+00 CG 174 BOND = 105.7359 ANGLE = 260.0120 DIHED = 764.4335 VDWAALS = -1434.8247 EEL = -10913.6148 EGB = -2545.3648 1-4 VDW = 484.0100 1-4 EEL = 5268.0884 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 180 -8.0121E+03 3.7709E-01 1.2102E+01 CG 174 BOND = 105.5271 ANGLE = 259.6368 DIHED = 764.4275 VDWAALS = -1434.8960 EEL = -10913.7998 EGB = -2545.0617 1-4 VDW = 483.8223 1-4 EEL = 5268.2785 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 181 -8.0121E+03 4.0876E-01 1.3865E+01 CG 174 BOND = 105.5430 ANGLE = 259.6126 DIHED = 764.4277 VDWAALS = -1434.9021 EEL = -10913.8162 EGB = -2545.0350 1-4 VDW = 483.8058 1-4 EEL = 5268.2954 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 182 -8.0127E+03 3.1720E-01 4.3484E+00 CG 174 BOND = 104.9106 ANGLE = 259.5785 DIHED = 764.3727 VDWAALS = -1434.9176 EEL = -10914.1018 EGB = -2544.7149 1-4 VDW = 483.5242 1-4 EEL = 5268.6914 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 183 -8.0127E+03 3.8331E-01 8.9172E+00 CG 174 BOND = 104.8333 ANGLE = 259.6050 DIHED = 764.3639 VDWAALS = -1434.9203 EEL = -10914.1735 EGB = -2544.6353 1-4 VDW = 483.4546 1-4 EEL = 5268.7908 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 184 -8.0134E+03 3.2930E-01 4.3374E+00 OD2 2547 BOND = 104.3438 ANGLE = 259.9064 DIHED = 764.1636 VDWAALS = -1434.8814 EEL = -10914.7508 EGB = -2544.4118 1-4 VDW = 483.1136 1-4 EEL = 5269.1118 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 185 -8.0135E+03 4.5280E-01 7.9503E+00 CG 174 BOND = 104.2772 ANGLE = 260.1252 DIHED = 764.0821 VDWAALS = -1434.8585 EEL = -10915.0328 EGB = -2544.3043 1-4 VDW = 482.9505 1-4 EEL = 5269.2687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 186 -8.0144E+03 4.1791E-01 5.7954E+00 CB 2542 BOND = 104.4507 ANGLE = 260.5038 DIHED = 763.7920 VDWAALS = -1435.0179 EEL = -10915.5873 EGB = -2544.1662 1-4 VDW = 482.3878 1-4 EEL = 5269.1917 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 187 -8.0145E+03 4.9425E-01 7.3013E+00 CB 2542 BOND = 104.5901 ANGLE = 260.6270 DIHED = 763.7434 VDWAALS = -1435.0471 EEL = -10915.7001 EGB = -2544.1391 1-4 VDW = 482.2761 1-4 EEL = 5269.1764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 188 -8.0157E+03 4.2978E-01 4.6337E+00 CD2 2535 BOND = 104.7865 ANGLE = 261.7996 DIHED = 763.4977 VDWAALS = -1435.1460 EEL = -10916.5684 EGB = -2544.1376 1-4 VDW = 481.5472 1-4 EEL = 5268.5640 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 189 -8.0157E+03 5.2112E-01 7.2530E+00 CG 174 BOND = 104.9786 ANGLE = 262.1549 DIHED = 763.4584 VDWAALS = -1435.1634 EEL = -10916.7811 EGB = -2544.1399 1-4 VDW = 481.3732 1-4 EEL = 5268.4149 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 190 -8.0165E+03 6.4193E-01 9.7400E+00 CG 174 BOND = 105.1700 ANGLE = 263.5440 DIHED = 763.2050 VDWAALS = -1434.9621 EEL = -10917.6615 EGB = -2544.4703 1-4 VDW = 480.6989 1-4 EEL = 5267.9823 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 191 -8.0166E+03 4.4950E-01 5.5230E+00 CD 1710 BOND = 104.9050 ANGLE = 263.0881 DIHED = 763.2475 VDWAALS = -1435.0231 EEL = -10917.4253 EGB = -2544.3785 1-4 VDW = 480.8747 1-4 EEL = 5268.0971 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 192 -8.0175E+03 3.6034E-01 4.5580E+00 OD2 2547 BOND = 105.5786 ANGLE = 262.6729 DIHED = 762.9781 VDWAALS = -1434.6688 EEL = -10918.7830 EGB = -2544.1341 1-4 VDW = 480.5896 1-4 EEL = 5268.2689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 193 -8.0176E+03 4.7251E-01 7.4001E+00 CD 1710 BOND = 106.0223 ANGLE = 262.5849 DIHED = 762.8910 VDWAALS = -1434.5173 EEL = -10919.3382 EGB = -2544.0377 1-4 VDW = 480.4768 1-4 EEL = 5268.3399 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 194 -8.0185E+03 4.8649E-01 9.4659E+00 CD 1710 BOND = 107.4311 ANGLE = 262.3377 DIHED = 762.5596 VDWAALS = -1433.8749 EEL = -10922.3250 EGB = -2543.7515 1-4 VDW = 479.9830 1-4 EEL = 5269.1295 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 195 -8.0185E+03 4.6668E-01 8.7900E+00 CD 1710 BOND = 107.3473 ANGLE = 262.3382 DIHED = 762.5711 VDWAALS = -1433.9019 EEL = -10922.2047 EGB = -2543.7624 1-4 VDW = 480.0025 1-4 EEL = 5269.0977 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 196 -8.0194E+03 4.9888E-01 8.8492E+00 CD 1710 BOND = 108.1413 ANGLE = 262.3328 DIHED = 762.1992 VDWAALS = -1433.2816 EEL = -10925.5202 EGB = -2543.1304 1-4 VDW = 479.5192 1-4 EEL = 5270.3066 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 197 -8.0194E+03 4.9927E-01 8.8629E+00 CD 1710 BOND = 108.1424 ANGLE = 262.3330 DIHED = 762.1989 VDWAALS = -1433.2811 EEL = -10925.5228 EGB = -2543.1299 1-4 VDW = 479.5188 1-4 EEL = 5270.3075 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 198 -8.0205E+03 4.1787E-01 4.2022E+00 CD 1710 BOND = 108.2204 ANGLE = 261.6282 DIHED = 761.7510 VDWAALS = -1433.0463 EEL = -10927.4986 EGB = -2542.4437 1-4 VDW = 479.2686 1-4 EEL = 5271.5848 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 199 -8.0206E+03 4.9842E-01 7.1731E+00 CD 1710 BOND = 108.3674 ANGLE = 261.5332 DIHED = 761.6626 VDWAALS = -1432.9842 EEL = -10927.9527 EGB = -2542.2917 1-4 VDW = 479.2134 1-4 EEL = 5271.8773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -8.0218E+03 6.8896E-01 9.9086E+00 CB 2143 BOND = 108.5274 ANGLE = 261.1268 DIHED = 761.1082 VDWAALS = -1432.9510 EEL = -10930.1424 EGB = -2541.4376 1-4 VDW = 479.2019 1-4 EEL = 5272.7708 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 201 -8.0219E+03 6.5919E-01 9.5342E+00 CB 2143 BOND = 108.4676 ANGLE = 261.1381 DIHED = 761.1080 VDWAALS = -1432.9589 EEL = -10930.1355 EGB = -2541.4531 1-4 VDW = 479.2045 1-4 EEL = 5272.7486 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 202 -8.0220E+03 6.2507E-01 9.0847E+00 CB 2143 BOND = 108.4005 ANGLE = 261.1522 DIHED = 761.1076 VDWAALS = -1432.9687 EEL = -10930.1270 EGB = -2541.4715 1-4 VDW = 479.2077 1-4 EEL = 5272.7212 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 203 -8.0221E+03 5.8658E-01 8.5463E+00 CB 2143 BOND = 108.3263 ANGLE = 261.1698 DIHED = 761.1070 VDWAALS = -1432.9810 EEL = -10930.1163 EGB = -2541.4932 1-4 VDW = 479.2120 1-4 EEL = 5272.6873 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 204 -8.0222E+03 5.4413E-01 7.9043E+00 CB 2143 BOND = 108.2457 ANGLE = 261.1916 DIHED = 761.1060 VDWAALS = -1432.9962 EEL = -10930.1025 EGB = -2541.5186 1-4 VDW = 479.2178 1-4 EEL = 5272.6451 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 205 -8.0229E+03 3.5799E-01 3.3405E+00 HB 863 BOND = 107.8460 ANGLE = 261.4314 DIHED = 761.0997 VDWAALS = -1433.1307 EEL = -10929.9768 EGB = -2541.7259 1-4 VDW = 479.2733 1-4 EEL = 5272.2749 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 206 -8.0230E+03 4.7303E-01 6.5735E+00 CD 1710 BOND = 107.8375 ANGLE = 261.6529 DIHED = 761.1016 VDWAALS = -1433.2169 EEL = -10929.8953 EGB = -2541.8610 1-4 VDW = 479.3109 1-4 EEL = 5272.0347 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 207 -8.0239E+03 3.3162E-01 5.1039E+00 CB 2143 BOND = 107.3972 ANGLE = 261.8262 DIHED = 761.0525 VDWAALS = -1433.5331 EEL = -10929.4685 EGB = -2541.9406 1-4 VDW = 479.5216 1-4 EEL = 5271.2514 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 208 -8.0240E+03 4.4398E-01 7.4535E+00 CB 2143 BOND = 107.3549 ANGLE = 262.0420 DIHED = 761.0478 VDWAALS = -1433.7049 EEL = -10929.2315 EGB = -2541.9861 1-4 VDW = 479.6431 1-4 EEL = 5270.8154 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 209 -8.0248E+03 4.9553E-01 9.3443E+00 CD 1710 BOND = 106.4002 ANGLE = 261.6622 DIHED = 760.9345 VDWAALS = -1434.3406 EEL = -10927.3015 EGB = -2542.1131 1-4 VDW = 480.0643 1-4 EEL = 5269.9208 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 210 -8.0248E+03 4.3236E-01 7.4119E+00 CD 1710 BOND = 106.4447 ANGLE = 261.6803 DIHED = 760.9434 VDWAALS = -1434.2657 EEL = -10927.5343 EGB = -2542.0975 1-4 VDW = 480.0124 1-4 EEL = 5270.0288 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 211 -8.0256E+03 4.0399E-01 5.3982E+00 CD 1710 BOND = 105.4738 ANGLE = 261.5369 DIHED = 760.8263 VDWAALS = -1434.5876 EEL = -10926.8939 EGB = -2541.8417 1-4 VDW = 480.2554 1-4 EEL = 5269.6752 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 212 -8.0256E+03 4.2166E-01 5.9727E+00 CD 1710 BOND = 105.4521 ANGLE = 261.5391 DIHED = 760.8227 VDWAALS = -1434.6014 EEL = -10926.8652 EGB = -2541.8303 1-4 VDW = 480.2667 1-4 EEL = 5269.6594 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 213 -8.0263E+03 4.0280E-01 4.8073E+00 CG 2018 BOND = 105.0974 ANGLE = 261.1705 DIHED = 760.7192 VDWAALS = -1434.8205 EEL = -10927.1250 EGB = -2541.5441 1-4 VDW = 480.4450 1-4 EEL = 5269.7823 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 214 -8.0263E+03 3.9173E-01 4.5215E+00 CG 2018 BOND = 105.0948 ANGLE = 261.1749 DIHED = 760.7204 VDWAALS = -1434.8150 EEL = -10927.1180 EGB = -2541.5517 1-4 VDW = 480.4399 1-4 EEL = 5269.7790 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 215 -8.0270E+03 3.8210E-01 4.6264E+00 CA 2141 BOND = 105.2227 ANGLE = 259.8885 DIHED = 760.5022 VDWAALS = -1434.7534 EEL = -10928.1614 EGB = -2540.8405 1-4 VDW = 480.7218 1-4 EEL = 5270.3941 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 216 -8.0271E+03 4.6634E-01 6.3439E+00 CD2 2535 BOND = 105.3477 ANGLE = 259.6133 DIHED = 760.4613 VDWAALS = -1434.7332 EEL = -10928.4193 EGB = -2540.6660 1-4 VDW = 480.7938 1-4 EEL = 5270.5459 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 217 -8.0279E+03 3.8016E-01 4.7855E+00 OD1 2546 BOND = 104.9474 ANGLE = 258.3767 DIHED = 760.2195 VDWAALS = -1434.5801 EEL = -10929.3182 EGB = -2540.1669 1-4 VDW = 481.3364 1-4 EEL = 5271.3185 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 218 -8.0279E+03 3.9145E-01 4.9410E+00 CG 174 BOND = 104.9494 ANGLE = 258.3459 DIHED = 760.2139 VDWAALS = -1434.5745 EEL = -10929.3457 EGB = -2540.1519 1-4 VDW = 481.3534 1-4 EEL = 5271.3421 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 219 -8.0285E+03 3.3087E-01 4.7435E+00 CG 174 BOND = 104.7690 ANGLE = 258.0885 DIHED = 760.1010 VDWAALS = -1434.5540 EEL = -10930.1900 EGB = -2539.8617 1-4 VDW = 481.7700 1-4 EEL = 5271.3991 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 220 -8.0285E+03 3.5022E-01 5.3346E+00 CG 174 BOND = 104.7808 ANGLE = 258.0821 DIHED = 760.0962 VDWAALS = -1434.5518 EEL = -10930.2417 EGB = -2539.8441 1-4 VDW = 481.7959 1-4 EEL = 5271.4026 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 221 -8.0289E+03 3.1429E-01 6.2940E+00 CG 174 BOND = 105.1560 ANGLE = 257.8888 DIHED = 759.9825 VDWAALS = -1434.7389 EEL = -10930.5682 EGB = -2539.8427 1-4 VDW = 482.1386 1-4 EEL = 5271.0375 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 222 -8.0289E+03 2.9655E-01 5.6605E+00 CG 174 BOND = 105.1182 ANGLE = 257.8919 DIHED = 759.9872 VDWAALS = -1434.7294 EEL = -10930.5502 EGB = -2539.8426 1-4 VDW = 482.1197 1-4 EEL = 5271.0573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 223 -8.0293E+03 2.7169E-01 7.2962E+00 CG 174 BOND = 105.2911 ANGLE = 258.0302 DIHED = 759.8261 VDWAALS = -1434.7281 EEL = -10930.9564 EGB = -2539.8948 1-4 VDW = 482.2945 1-4 EEL = 5270.7952 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 224 -8.0294E+03 3.1927E-01 9.8110E+00 CG 174 BOND = 105.3680 ANGLE = 258.0758 DIHED = 759.7974 VDWAALS = -1434.7263 EEL = -10931.0358 EGB = -2539.9053 1-4 VDW = 482.3288 1-4 EEL = 5270.7445 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 225 -8.0298E+03 4.3511E-01 1.0888E+01 CG 174 BOND = 105.5239 ANGLE = 258.2452 DIHED = 759.6032 VDWAALS = -1434.6685 EEL = -10931.5066 EGB = -2539.9435 1-4 VDW = 482.3818 1-4 EEL = 5270.5940 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 226 -8.0298E+03 4.0751E-01 9.5738E+00 CG 174 BOND = 105.5017 ANGLE = 258.2203 DIHED = 759.6038 VDWAALS = -1434.6697 EEL = -10931.5185 EGB = -2539.9278 1-4 VDW = 482.3730 1-4 EEL = 5270.6006 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 227 -8.0299E+03 3.7674E-01 8.0901E+00 CG 174 BOND = 105.4778 ANGLE = 258.1909 DIHED = 759.6045 VDWAALS = -1434.6710 EEL = -10931.5326 EGB = -2539.9090 1-4 VDW = 482.3619 1-4 EEL = 5270.6091 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 228 -8.0299E+03 3.4347E-01 6.4571E+00 CG 174 BOND = 105.4526 ANGLE = 258.1566 DIHED = 759.6052 VDWAALS = -1434.6722 EEL = -10931.5492 EGB = -2539.8863 1-4 VDW = 482.3480 1-4 EEL = 5270.6201 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 229 -8.0300E+03 3.0905E-01 4.7318E+00 CG 174 BOND = 105.4261 ANGLE = 258.1170 DIHED = 759.6058 VDWAALS = -1434.6733 EEL = -10931.5684 EGB = -2539.8592 1-4 VDW = 482.3304 1-4 EEL = 5270.6345 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 230 -8.0302E+03 5.3941E-01 1.9478E+01 CG 174 BOND = 105.6059 ANGLE = 257.6464 DIHED = 759.6235 VDWAALS = -1434.6768 EEL = -10931.8806 EGB = -2539.4051 1-4 VDW = 482.0164 1-4 EEL = 5270.9039 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 231 -8.0303E+03 3.0569E-01 1.0017E+01 CG 174 BOND = 105.3876 ANGLE = 257.7878 DIHED = 759.6131 VDWAALS = -1434.6765 EEL = -10931.7587 EGB = -2539.5818 1-4 VDW = 482.1382 1-4 EEL = 5270.7986 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 232 -8.0306E+03 2.6308E-01 5.2732E+00 CG 174 BOND = 105.0187 ANGLE = 257.6749 DIHED = 759.5848 VDWAALS = -1434.6174 EEL = -10931.8625 EGB = -2539.3602 1-4 VDW = 481.8538 1-4 EEL = 5271.0860 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 233 -8.0306E+03 2.8878E-01 6.8691E+00 CG 174 BOND = 105.0011 ANGLE = 257.6718 DIHED = 759.5832 VDWAALS = -1434.6109 EEL = -10931.8733 EGB = -2539.3372 1-4 VDW = 481.8244 1-4 EEL = 5271.1160 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 234 -8.0310E+03 2.4311E-01 3.1084E+00 OD2 2547 BOND = 104.7462 ANGLE = 257.7778 DIHED = 759.4610 VDWAALS = -1434.5014 EEL = -10932.1605 EGB = -2539.1735 1-4 VDW = 481.5211 1-4 EEL = 5271.2999 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 235 -8.0311E+03 3.3863E-01 6.0357E+00 CG 174 BOND = 104.7134 ANGLE = 257.8765 DIHED = 759.4067 VDWAALS = -1434.4413 EEL = -10932.3118 EGB = -2539.0878 1-4 VDW = 481.3631 1-4 EEL = 5271.3971 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 236 -8.0316E+03 3.1635E-01 4.2651E+00 CB 2542 BOND = 104.9391 ANGLE = 258.1576 DIHED = 759.2379 VDWAALS = -1434.4901 EEL = -10932.5397 EGB = -2539.0449 1-4 VDW = 480.9103 1-4 EEL = 5271.2085 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 237 -8.0316E+03 3.7180E-01 5.3981E+00 CG 174 BOND = 105.0387 ANGLE = 258.2367 DIHED = 759.2107 VDWAALS = -1434.4978 EEL = -10932.5835 EGB = -2539.0369 1-4 VDW = 480.8241 1-4 EEL = 5271.1721 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 238 -8.0323E+03 3.1781E-01 3.6431E+00 CD2 2535 BOND = 105.0860 ANGLE = 259.2680 DIHED = 759.0917 VDWAALS = -1434.5461 EEL = -10932.9931 EGB = -2539.1128 1-4 VDW = 480.3142 1-4 EEL = 5270.5874 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 239 -8.0323E+03 3.8714E-01 5.6369E+00 CG 174 BOND = 105.1799 ANGLE = 259.5703 DIHED = 759.0735 VDWAALS = -1434.5546 EEL = -10933.0964 EGB = -2539.1328 1-4 VDW = 480.1874 1-4 EEL = 5270.4394 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 240 -8.0327E+03 5.0337E-01 8.1250E+00 CG 174 BOND = 105.0787 ANGLE = 260.7824 DIHED = 758.9263 VDWAALS = -1434.4067 EEL = -10933.4130 EGB = -2539.4030 1-4 VDW = 479.7469 1-4 EEL = 5269.9513 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 241 -8.0328E+03 3.3362E-01 4.4114E+00 CD 1710 BOND = 104.9742 ANGLE = 260.3676 DIHED = 758.9548 VDWAALS = -1434.4549 EEL = -10933.3192 EGB = -2539.3212 1-4 VDW = 479.8759 1-4 EEL = 5270.0966 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 242 -8.0333E+03 2.6673E-01 3.4321E+00 OD2 2547 BOND = 105.3960 ANGLE = 260.1981 DIHED = 758.7722 VDWAALS = -1434.2082 EEL = -10934.1221 EGB = -2539.1804 1-4 VDW = 479.6909 1-4 EEL = 5270.1406 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 243 -8.0334E+03 3.5746E-01 5.9649E+00 CD 1710 BOND = 105.6884 ANGLE = 260.1710 DIHED = 758.7021 VDWAALS = -1434.0917 EEL = -10934.4886 EGB = -2539.1167 1-4 VDW = 479.6084 1-4 EEL = 5270.1613 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 244 -8.0339E+03 3.5757E-01 7.1284E+00 CD 1710 BOND = 106.6521 ANGLE = 260.0693 DIHED = 758.4712 VDWAALS = -1433.5858 EEL = -10936.5278 EGB = -2538.8881 1-4 VDW = 479.2388 1-4 EEL = 5270.6580 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 245 -8.0339E+03 3.5904E-01 7.1824E+00 CD 1710 BOND = 106.6576 ANGLE = 260.0694 DIHED = 758.4703 VDWAALS = -1433.5836 EEL = -10936.5362 EGB = -2538.8871 1-4 VDW = 479.2373 1-4 EEL = 5270.6600 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 246 -8.0345E+03 3.8513E-01 7.3088E+00 CD 1710 BOND = 107.2797 ANGLE = 259.9702 DIHED = 758.2067 VDWAALS = -1433.0182 EEL = -10938.7799 EGB = -2538.4097 1-4 VDW = 478.8231 1-4 EEL = 5271.4640 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 247 -8.0345E+03 3.8533E-01 7.3163E+00 CD 1710 BOND = 107.2802 ANGLE = 259.9702 DIHED = 758.2065 VDWAALS = -1433.0179 EEL = -10938.7811 EGB = -2538.4095 1-4 VDW = 478.8228 1-4 EEL = 5271.4644 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 248 -8.0351E+03 3.2174E-01 3.6539E+00 CD 1710 BOND = 107.4264 ANGLE = 259.2942 DIHED = 757.8848 VDWAALS = -1432.6952 EEL = -10940.0997 EGB = -2537.8409 1-4 VDW = 478.5495 1-4 EEL = 5272.3672 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 249 -8.0351E+03 3.7829E-01 5.8514E+00 CD 1710 BOND = 107.5228 ANGLE = 259.1933 DIHED = 757.8272 VDWAALS = -1432.6282 EEL = -10940.3641 EGB = -2537.7278 1-4 VDW = 478.4954 1-4 EEL = 5272.5490 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -8.0359E+03 5.2411E-01 7.7935E+00 CB 2143 BOND = 107.7611 ANGLE = 258.7882 DIHED = 757.4364 VDWAALS = -1432.5357 EEL = -10941.6226 EGB = -2537.0899 1-4 VDW = 478.3728 1-4 EEL = 5273.0079 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 251 -8.0359E+03 4.9555E-01 7.4131E+00 CB 2143 BOND = 107.7131 ANGLE = 258.8061 DIHED = 757.4370 VDWAALS = -1432.5435 EEL = -10941.6192 EGB = -2537.1018 1-4 VDW = 478.3761 1-4 EEL = 5272.9871 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 252 -8.0360E+03 4.6334E-01 6.9570E+00 CB 2143 BOND = 107.6598 ANGLE = 258.8283 DIHED = 757.4376 VDWAALS = -1432.5534 EEL = -10941.6143 EGB = -2537.1160 1-4 VDW = 478.3804 1-4 EEL = 5272.9611 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 253 -8.0361E+03 4.2786E-01 6.4127E+00 CB 2143 BOND = 107.6015 ANGLE = 258.8557 DIHED = 757.4381 VDWAALS = -1432.5660 EEL = -10941.6072 EGB = -2537.1329 1-4 VDW = 478.3861 1-4 EEL = 5272.9285 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 254 -8.0362E+03 3.9012E-01 5.7687E+00 CB 2143 BOND = 107.5389 ANGLE = 258.8893 DIHED = 757.4384 VDWAALS = -1432.5822 EEL = -10941.5966 EGB = -2537.1528 1-4 VDW = 478.3937 1-4 EEL = 5272.8874 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 255 -8.0367E+03 3.8105E-01 5.2881E+00 CD 1710 BOND = 107.2280 ANGLE = 259.3968 DIHED = 757.4476 VDWAALS = -1432.7903 EEL = -10941.4365 EGB = -2537.3844 1-4 VDW = 478.4993 1-4 EEL = 5272.3684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 256 -8.0367E+03 3.7132E-01 5.0919E+00 CD 1710 BOND = 107.2264 ANGLE = 259.3812 DIHED = 757.4471 VDWAALS = -1432.7851 EEL = -10941.4405 EGB = -2537.3785 1-4 VDW = 478.4966 1-4 EEL = 5272.3814 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 257 -8.0372E+03 2.7459E-01 4.7176E+00 CB 2143 BOND = 106.8175 ANGLE = 259.7030 DIHED = 757.4173 VDWAALS = -1433.1425 EEL = -10940.8901 EGB = -2537.4949 1-4 VDW = 478.7222 1-4 EEL = 5271.6444 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 258 -8.0373E+03 3.4016E-01 5.7038E+00 CB 2143 BOND = 106.7715 ANGLE = 259.8471 DIHED = 757.4176 VDWAALS = -1433.2502 EEL = -10940.7218 EGB = -2537.5310 1-4 VDW = 478.7929 1-4 EEL = 5271.4189 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 259 -8.0377E+03 3.5854E-01 6.8625E+00 CD 1710 BOND = 105.9913 ANGLE = 259.6864 DIHED = 757.3424 VDWAALS = -1433.7404 EEL = -10939.3503 EGB = -2537.5827 1-4 VDW = 479.1087 1-4 EEL = 5270.8293 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 260 -8.0377E+03 3.3474E-01 6.0839E+00 CD 1710 BOND = 106.0204 ANGLE = 259.6882 DIHED = 757.3458 VDWAALS = -1433.7094 EEL = -10939.4386 EGB = -2537.5793 1-4 VDW = 479.0880 1-4 EEL = 5270.8672 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 261 -8.0382E+03 3.2101E-01 5.1220E+00 CD 1710 BOND = 105.3080 ANGLE = 259.5876 DIHED = 757.2759 VDWAALS = -1434.0148 EEL = -10938.7824 EGB = -2537.4336 1-4 VDW = 479.2776 1-4 EEL = 5270.6063 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 262 -8.0382E+03 3.2492E-01 5.2594E+00 CD 1710 BOND = 105.3029 ANGLE = 259.5878 DIHED = 757.2753 VDWAALS = -1434.0184 EEL = -10938.7744 EGB = -2537.4319 1-4 VDW = 479.2800 1-4 EEL = 5270.6031 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 263 -8.0386E+03 3.1663E-01 4.0032E+00 CD 1710 BOND = 105.1005 ANGLE = 259.2182 DIHED = 757.2139 VDWAALS = -1434.1857 EEL = -10938.9696 EGB = -2537.1764 1-4 VDW = 479.4178 1-4 EEL = 5270.7869 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 264 -8.0386E+03 3.0462E-01 3.7184E+00 CA 2141 BOND = 105.0980 ANGLE = 259.2275 DIHED = 757.2149 VDWAALS = -1434.1797 EEL = -10938.9624 EGB = -2537.1858 1-4 VDW = 479.4125 1-4 EEL = 5270.7801 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 265 -8.0391E+03 2.8805E-01 3.5390E+00 CD2 2535 BOND = 105.2527 ANGLE = 258.1990 DIHED = 757.0543 VDWAALS = -1434.1815 EEL = -10939.5212 EGB = -2536.7310 1-4 VDW = 479.6426 1-4 EEL = 5271.2333 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 266 -8.0391E+03 3.6185E-01 5.1344E+00 CD2 2535 BOND = 105.3644 ANGLE = 257.9262 DIHED = 757.0166 VDWAALS = -1434.1796 EEL = -10939.6856 EGB = -2536.5977 1-4 VDW = 479.7120 1-4 EEL = 5271.3668 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 267 -8.0396E+03 3.1272E-01 4.2915E+00 CG 174 BOND = 105.0821 ANGLE = 256.9531 DIHED = 756.8339 VDWAALS = -1434.1470 EEL = -10940.1684 EGB = -2536.2326 1-4 VDW = 480.1629 1-4 EEL = 5271.9578 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 268 -8.0396E+03 3.1026E-01 4.2183E+00 CG 174 BOND = 105.0820 ANGLE = 256.9596 DIHED = 756.8350 VDWAALS = -1434.1474 EEL = -10940.1646 EGB = -2536.2355 1-4 VDW = 480.1593 1-4 EEL = 5271.9531 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 269 -8.0399E+03 2.5894E-01 3.5837E+00 CG 174 BOND = 104.9504 ANGLE = 256.7629 DIHED = 756.7498 VDWAALS = -1434.2738 EEL = -10940.5224 EGB = -2536.0722 1-4 VDW = 480.5199 1-4 EEL = 5271.9361 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 270 -8.0400E+03 2.8353E-01 4.3771E+00 CG 174 BOND = 104.9601 ANGLE = 256.7528 DIHED = 756.7434 VDWAALS = -1434.2861 EEL = -10940.5588 EGB = -2536.0557 1-4 VDW = 480.5571 1-4 EEL = 5271.9344 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 271 -8.0403E+03 2.6372E-01 5.0874E+00 CG 174 BOND = 105.2065 ANGLE = 256.7298 DIHED = 756.6499 VDWAALS = -1434.5675 EEL = -10940.6943 EGB = -2536.0941 1-4 VDW = 480.8961 1-4 EEL = 5271.6132 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 272 -8.0403E+03 2.4470E-01 4.4335E+00 CG 174 BOND = 105.1748 ANGLE = 256.7250 DIHED = 756.6549 VDWAALS = -1434.5483 EEL = -10940.6849 EGB = -2536.0913 1-4 VDW = 480.8724 1-4 EEL = 5271.6354 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 273 -8.0405E+03 2.2344E-01 5.4766E+00 CG 174 BOND = 105.2528 ANGLE = 256.9192 DIHED = 756.5193 VDWAALS = -1434.6668 EEL = -10940.8352 EGB = -2536.1633 1-4 VDW = 481.0561 1-4 EEL = 5271.3811 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 274 -8.0405E+03 2.6715E-01 7.6513E+00 CG 174 BOND = 105.3037 ANGLE = 256.9764 DIHED = 756.4917 VDWAALS = -1434.6923 EEL = -10940.8682 EGB = -2536.1794 1-4 VDW = 481.0968 1-4 EEL = 5271.3255 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 275 -8.0409E+03 3.6480E-01 8.4560E+00 CG 174 BOND = 105.3644 ANGLE = 257.1146 DIHED = 756.3278 VDWAALS = -1434.7858 EEL = -10941.0419 EGB = -2536.1708 1-4 VDW = 481.1518 1-4 EEL = 5271.1671 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 276 -8.0409E+03 3.3798E-01 7.2350E+00 CG 174 BOND = 105.3479 ANGLE = 257.0906 DIHED = 756.3286 VDWAALS = -1434.7873 EEL = -10941.0491 EGB = -2536.1569 1-4 VDW = 481.1419 1-4 EEL = 5271.1729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 277 -8.0410E+03 3.0862E-01 5.8777E+00 CG 174 BOND = 105.3308 ANGLE = 257.0622 DIHED = 756.3295 VDWAALS = -1434.7887 EEL = -10941.0576 EGB = -2536.1401 1-4 VDW = 481.1295 1-4 EEL = 5271.1804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 278 -8.0410E+03 2.7775E-01 4.4217E+00 CG 174 BOND = 105.3132 ANGLE = 257.0289 DIHED = 756.3304 VDWAALS = -1434.7900 EEL = -10941.0675 EGB = -2536.1197 1-4 VDW = 481.1139 1-4 EEL = 5271.1904 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 279 -8.0411E+03 2.4714E-01 3.0122E+00 CG 2545 BOND = 105.2952 ANGLE = 256.9904 DIHED = 756.3313 VDWAALS = -1434.7908 EEL = -10941.0788 EGB = -2536.0950 1-4 VDW = 481.0939 1-4 EEL = 5271.2039 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 280 -8.0410E+03 6.4557E-01 2.0951E+01 CG 174 BOND = 105.7093 ANGLE = 256.4595 DIHED = 756.3631 VDWAALS = -1434.7815 EEL = -10941.3052 EGB = -2535.5771 1-4 VDW = 480.6507 1-4 EEL = 5271.5240 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 281 -8.0413E+03 2.6318E-01 7.9833E+00 CG 174 BOND = 105.2856 ANGLE = 256.6836 DIHED = 756.3395 VDWAALS = -1434.7880 EEL = -10941.1825 EGB = -2535.8571 1-4 VDW = 480.8897 1-4 EEL = 5271.3503 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 282 -8.0415E+03 2.4304E-01 5.6176E+00 CG 174 BOND = 105.0174 ANGLE = 256.5468 DIHED = 756.3139 VDWAALS = -1434.7108 EEL = -10941.2404 EGB = -2535.6490 1-4 VDW = 480.6081 1-4 EEL = 5271.5954 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 283 -8.0415E+03 2.5222E-01 6.1429E+00 CG 174 BOND = 105.0130 ANGLE = 256.5439 DIHED = 756.3133 VDWAALS = -1434.7077 EEL = -10941.2426 EGB = -2535.6410 1-4 VDW = 480.5973 1-4 EEL = 5271.6049 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 284 -8.0418E+03 2.0764E-01 2.5651E+00 OD2 2547 BOND = 104.8699 ANGLE = 256.5810 DIHED = 756.2158 VDWAALS = -1434.6242 EEL = -10941.3953 EGB = -2535.5050 1-4 VDW = 480.3236 1-4 EEL = 5271.7141 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 285 -8.0419E+03 2.8924E-01 5.2581E+00 CG 174 BOND = 104.8692 ANGLE = 256.6337 DIHED = 756.1713 VDWAALS = -1434.5774 EEL = -10941.4774 EGB = -2535.4322 1-4 VDW = 480.1775 1-4 EEL = 5271.7732 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 286 -8.0423E+03 2.7597E-01 3.6336E+00 CB 2542 BOND = 105.0853 ANGLE = 256.9366 DIHED = 756.0484 VDWAALS = -1434.6583 EEL = -10941.5631 EGB = -2535.4277 1-4 VDW = 479.7804 1-4 EEL = 5271.5440 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 287 -8.0423E+03 3.1555E-01 4.8368E+00 CG 174 BOND = 105.1521 ANGLE = 256.9986 DIHED = 756.0327 VDWAALS = -1434.6698 EEL = -10941.5762 EGB = -2535.4272 1-4 VDW = 479.7198 1-4 EEL = 5271.5086 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 288 -8.0427E+03 2.6863E-01 3.3177E+00 CA 2141 BOND = 105.1432 ANGLE = 257.9387 DIHED = 755.9583 VDWAALS = -1434.7863 EEL = -10941.7460 EGB = -2535.5102 1-4 VDW = 479.3139 1-4 EEL = 5270.9552 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 289 -8.0427E+03 3.1787E-01 4.8621E+00 CG 174 BOND = 105.1904 ANGLE = 258.1582 DIHED = 755.9502 VDWAALS = -1434.8085 EEL = -10941.7811 EGB = -2535.5280 1-4 VDW = 479.2308 1-4 EEL = 5270.8402 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 290 -8.0430E+03 4.3395E-01 7.6236E+00 CG 174 BOND = 105.0601 ANGLE = 259.1462 DIHED = 755.8326 VDWAALS = -1434.8089 EEL = -10941.8335 EGB = -2535.7542 1-4 VDW = 478.9223 1-4 EEL = 5270.4127 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 291 -8.0431E+03 2.8535E-01 3.8133E+00 CG 174 BOND = 105.0039 ANGLE = 258.8065 DIHED = 755.8571 VDWAALS = -1434.8114 EEL = -10941.8179 EGB = -2535.6843 1-4 VDW = 479.0148 1-4 EEL = 5270.5430 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 292 -8.0434E+03 2.3097E-01 2.6735E+00 OD2 2547 BOND = 105.3602 ANGLE = 258.7369 DIHED = 755.7012 VDWAALS = -1434.6707 EEL = -10942.4515 EGB = -2535.5694 1-4 VDW = 478.8694 1-4 EEL = 5270.5748 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 293 -8.0435E+03 3.0636E-01 5.1833E+00 CD 1710 BOND = 105.5821 ANGLE = 258.7432 DIHED = 755.6440 VDWAALS = -1434.6083 EEL = -10942.7224 EGB = -2535.5209 1-4 VDW = 478.8087 1-4 EEL = 5270.5889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 294 -8.0439E+03 3.0807E-01 6.1484E+00 CD 1710 BOND = 106.3536 ANGLE = 258.6959 DIHED = 755.4568 VDWAALS = -1434.3051 EEL = -10944.2398 EGB = -2535.3429 1-4 VDW = 478.4960 1-4 EEL = 5270.9987 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 295 -8.0439E+03 3.0994E-01 6.2176E+00 CD 1710 BOND = 106.3599 ANGLE = 258.6962 DIHED = 755.4558 VDWAALS = -1434.3032 EEL = -10944.2490 EGB = -2535.3418 1-4 VDW = 478.4941 1-4 EEL = 5271.0013 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 296 -8.0443E+03 3.2440E-01 6.1485E+00 CD 1710 BOND = 106.8598 ANGLE = 258.5290 DIHED = 755.2506 VDWAALS = -1433.9331 EEL = -10945.9141 EGB = -2534.9143 1-4 VDW = 478.1347 1-4 EEL = 5271.6811 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 297 -8.0443E+03 3.3563E-01 6.5840E+00 CD 1710 BOND = 106.8867 ANGLE = 258.5270 DIHED = 755.2442 VDWAALS = -1433.9198 EEL = -10945.9727 EGB = -2534.8994 1-4 VDW = 478.1221 1-4 EEL = 5271.7051 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 298 -8.0448E+03 2.8501E-01 3.4341E+00 CD 1710 BOND = 107.0602 ANGLE = 257.8881 DIHED = 754.9915 VDWAALS = -1433.7529 EEL = -10946.8529 EGB = -2534.4393 1-4 VDW = 477.8770 1-4 EEL = 5272.4367 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 299 -8.0448E+03 3.2817E-01 5.1231E+00 CD 1710 BOND = 107.1331 ANGLE = 257.8024 DIHED = 754.9532 VDWAALS = -1433.7238 EEL = -10947.0015 EGB = -2534.3622 1-4 VDW = 477.8361 1-4 EEL = 5272.5607 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -8.0454E+03 4.4006E-01 6.8088E+00 CB 2143 BOND = 107.3242 ANGLE = 257.4989 DIHED = 754.6631 VDWAALS = -1433.7473 EEL = -10947.9140 EGB = -2533.8606 1-4 VDW = 477.7303 1-4 EEL = 5272.8948 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 301 -8.0455E+03 4.1363E-01 6.4217E+00 CB 2143 BOND = 107.2841 ANGLE = 257.5179 DIHED = 754.6638 VDWAALS = -1433.7558 EEL = -10947.9078 EGB = -2533.8721 1-4 VDW = 477.7340 1-4 EEL = 5272.8735 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 302 -8.0455E+03 3.8426E-01 5.9595E+00 CB 2143 BOND = 107.2396 ANGLE = 257.5414 DIHED = 754.6646 VDWAALS = -1433.7666 EEL = -10947.8997 EGB = -2533.8857 1-4 VDW = 477.7389 1-4 EEL = 5272.8469 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 303 -8.0456E+03 3.5257E-01 5.4113E+00 CB 2143 BOND = 107.1911 ANGLE = 257.5705 DIHED = 754.6653 VDWAALS = -1433.7801 EEL = -10947.8892 EGB = -2533.9016 1-4 VDW = 477.7454 1-4 EEL = 5272.8136 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 304 -8.0457E+03 3.1984E-01 4.7698E+00 CB 2143 BOND = 107.1392 ANGLE = 257.6062 DIHED = 754.6659 VDWAALS = -1433.7975 EEL = -10947.8748 EGB = -2533.9202 1-4 VDW = 477.7541 1-4 EEL = 5272.7719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 305 -8.0460E+03 4.4640E-01 6.2569E+00 CD 1710 BOND = 106.8918 ANGLE = 258.2824 DIHED = 754.6857 VDWAALS = -1434.0706 EEL = -10947.6281 EGB = -2534.1835 1-4 VDW = 477.9041 1-4 EEL = 5272.1210 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 306 -8.0460E+03 3.3037E-01 4.3318E+00 CD 1710 BOND = 106.8643 ANGLE = 258.0914 DIHED = 754.6772 VDWAALS = -1434.0055 EEL = -10947.6872 EGB = -2534.1200 1-4 VDW = 477.8674 1-4 EEL = 5272.2773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 307 -8.0465E+03 2.6109E-01 4.5713E+00 CB 2143 BOND = 106.4521 ANGLE = 258.4640 DIHED = 754.6571 VDWAALS = -1434.3442 EEL = -10947.2006 EGB = -2534.2057 1-4 VDW = 478.1101 1-4 EEL = 5271.5957 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 308 -8.0465E+03 2.9773E-01 4.9545E+00 CB 2143 BOND = 106.4223 ANGLE = 258.5425 DIHED = 754.6583 VDWAALS = -1434.3968 EEL = -10947.1240 EGB = -2534.2194 1-4 VDW = 478.1491 1-4 EEL = 5271.4883 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 309 -8.0468E+03 2.9667E-01 5.5115E+00 CD 1710 BOND = 105.7419 ANGLE = 258.4452 DIHED = 754.6061 VDWAALS = -1434.7908 EEL = -10946.0368 EGB = -2534.2735 1-4 VDW = 478.4252 1-4 EEL = 5271.0418 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 310 -8.0468E+03 2.9408E-01 5.4239E+00 CD 1710 BOND = 105.7457 ANGLE = 258.4452 DIHED = 754.6064 VDWAALS = -1434.7874 EEL = -10946.0462 EGB = -2534.2730 1-4 VDW = 478.4228 1-4 EEL = 5271.0457 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 311 -8.0472E+03 2.8710E-01 5.0868E+00 CD 1710 BOND = 105.1713 ANGLE = 258.3219 DIHED = 754.5665 VDWAALS = -1435.0039 EEL = -10945.6856 EGB = -2534.0787 1-4 VDW = 478.5915 1-4 EEL = 5270.9233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 312 -8.0472E+03 2.8472E-01 5.0003E+00 CD 1710 BOND = 105.1741 ANGLE = 258.3221 DIHED = 754.5667 VDWAALS = -1435.0022 EEL = -10945.6886 EGB = -2534.0803 1-4 VDW = 478.5901 1-4 EEL = 5270.9243 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 313 -8.0475E+03 2.8333E-01 4.0582E+00 CD 1710 BOND = 105.0775 ANGLE = 257.8814 DIHED = 754.5297 VDWAALS = -1435.1283 EEL = -10945.8978 EGB = -2533.8450 1-4 VDW = 478.7140 1-4 EEL = 5271.1590 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 314 -8.0475E+03 2.6836E-01 3.6098E+00 CA 2141 BOND = 105.0717 ANGLE = 257.8996 DIHED = 754.5301 VDWAALS = -1435.1221 EEL = -10945.8871 EGB = -2533.8570 1-4 VDW = 478.7074 1-4 EEL = 5271.1469 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 315 -8.0479E+03 2.4567E-01 2.9931E+00 CD2 2535 BOND = 105.2135 ANGLE = 256.9981 DIHED = 754.4050 VDWAALS = -1435.0922 EEL = -10946.4658 EGB = -2533.4439 1-4 VDW = 478.9166 1-4 EEL = 5271.6038 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 316 -8.0479E+03 3.1398E-01 4.5797E+00 CG 174 BOND = 105.3159 ANGLE = 256.7285 DIHED = 754.3723 VDWAALS = -1435.0803 EEL = -10946.6550 EGB = -2533.3092 1-4 VDW = 478.9866 1-4 EEL = 5271.7534 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 317 -8.0482E+03 2.9079E-01 4.4978E+00 CG 174 BOND = 105.0880 ANGLE = 255.8876 DIHED = 754.2359 VDWAALS = -1435.0656 EEL = -10947.0628 EGB = -2533.0151 1-4 VDW = 479.4117 1-4 EEL = 5272.2783 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 318 -8.0482E+03 2.7145E-01 3.9172E+00 CG 174 BOND = 105.0878 ANGLE = 255.9344 DIHED = 754.2430 VDWAALS = -1435.0671 EEL = -10947.0368 EGB = -2533.0338 1-4 VDW = 479.3841 1-4 EEL = 5272.2447 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 319 -8.0485E+03 2.2322E-01 3.0151E+00 CG 174 BOND = 104.9818 ANGLE = 255.7982 DIHED = 754.1899 VDWAALS = -1435.1800 EEL = -10947.4184 EGB = -2532.8782 1-4 VDW = 479.7108 1-4 EEL = 5272.2535 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 320 -8.0485E+03 2.4891E-01 3.8848E+00 CG 174 BOND = 104.9900 ANGLE = 255.7902 DIHED = 754.1855 VDWAALS = -1435.1936 EEL = -10947.4663 EGB = -2532.8589 1-4 VDW = 479.7523 1-4 EEL = 5272.2547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 321 -8.0488E+03 2.3421E-01 4.3709E+00 CG 174 BOND = 105.1552 ANGLE = 255.8714 DIHED = 754.1212 VDWAALS = -1435.4457 EEL = -10947.6233 EGB = -2532.9200 1-4 VDW = 480.0661 1-4 EEL = 5271.9930 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 322 -8.0488E+03 2.1591E-01 3.7546E+00 CG 174 BOND = 105.1306 ANGLE = 255.8599 DIHED = 754.1248 VDWAALS = -1435.4271 EEL = -10947.6116 EGB = -2532.9154 1-4 VDW = 480.0425 1-4 EEL = 5272.0125 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 323 -8.0490E+03 1.9392E-01 4.3760E+00 CG 174 BOND = 105.1786 ANGLE = 256.0621 DIHED = 754.0200 VDWAALS = -1435.5219 EEL = -10947.8131 EGB = -2532.9522 1-4 VDW = 480.2087 1-4 EEL = 5271.8180 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 324 -8.0490E+03 2.3545E-01 6.3607E+00 CG 174 BOND = 105.2198 ANGLE = 256.1237 DIHED = 753.9962 VDWAALS = -1435.5446 EEL = -10947.8623 EGB = -2532.9615 1-4 VDW = 480.2496 1-4 EEL = 5271.7707 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 325 -8.0493E+03 3.2369E-01 7.3890E+00 CG 174 BOND = 105.2585 ANGLE = 256.2212 DIHED = 753.8724 VDWAALS = -1435.6240 EEL = -10948.0553 EGB = -2532.9154 1-4 VDW = 480.2891 1-4 EEL = 5271.6657 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 326 -8.0493E+03 2.9630E-01 6.1650E+00 CG 174 BOND = 105.2433 ANGLE = 256.1992 DIHED = 753.8734 VDWAALS = -1435.6246 EEL = -10948.0640 EGB = -2532.9012 1-4 VDW = 480.2788 1-4 EEL = 5271.6726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 327 -8.0494E+03 2.6682E-01 4.8216E+00 CG 174 BOND = 105.2277 ANGLE = 256.1730 DIHED = 753.8746 VDWAALS = -1435.6250 EEL = -10948.0741 EGB = -2532.8839 1-4 VDW = 480.2658 1-4 EEL = 5271.6816 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 328 -8.0494E+03 2.3668E-01 3.4137E+00 CG 174 BOND = 105.2120 ANGLE = 256.1421 DIHED = 753.8758 VDWAALS = -1435.6249 EEL = -10948.0855 EGB = -2532.8628 1-4 VDW = 480.2492 1-4 EEL = 5271.6934 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 329 -8.0494E+03 2.0812E-01 2.3412E+00 CG 2545 BOND = 105.1959 ANGLE = 256.1059 DIHED = 753.8770 VDWAALS = -1435.6240 EEL = -10948.0982 EGB = -2532.8375 1-4 VDW = 480.2280 1-4 EEL = 5271.7091 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 330 -8.0491E+03 7.2525E-01 2.1598E+01 CG 174 BOND = 105.7570 ANGLE = 255.5733 DIHED = 753.9291 VDWAALS = -1435.5663 EEL = -10948.3760 EGB = -2532.2237 1-4 VDW = 479.6789 1-4 EEL = 5272.1339 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 331 -8.0496E+03 2.3454E-01 6.7073E+00 CG 174 BOND = 105.1783 ANGLE = 255.8309 DIHED = 753.8874 VDWAALS = -1435.6044 EEL = -10948.2012 EGB = -2532.6089 1-4 VDW = 480.0227 1-4 EEL = 5271.8664 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 332 -8.0498E+03 2.2683E-01 5.5787E+00 CG 174 BOND = 104.9739 ANGLE = 255.6796 DIHED = 753.8652 VDWAALS = -1435.5214 EEL = -10948.2336 EGB = -2532.4208 1-4 VDW = 479.7587 1-4 EEL = 5272.0810 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 333 -8.0498E+03 2.2878E-01 5.6849E+00 CG 174 BOND = 104.9732 ANGLE = 255.6787 DIHED = 753.8650 VDWAALS = -1435.5207 EEL = -10948.2339 EGB = -2532.4192 1-4 VDW = 479.7565 1-4 EEL = 5272.0829 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 334 -8.0501E+03 1.8609E-01 2.1701E+00 OD2 2547 BOND = 104.9054 ANGLE = 255.6759 DIHED = 753.7856 VDWAALS = -1435.4409 EEL = -10948.3740 EGB = -2532.2844 1-4 VDW = 479.5054 1-4 EEL = 5272.1653 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 335 -8.0501E+03 2.5757E-01 4.7038E+00 CG 174 BOND = 104.9302 ANGLE = 255.7006 DIHED = 753.7502 VDWAALS = -1435.3971 EEL = -10948.4481 EGB = -2532.2135 1-4 VDW = 479.3737 1-4 EEL = 5272.2091 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 336 -8.0504E+03 2.4948E-01 3.3505E+00 CG 174 BOND = 105.1069 ANGLE = 256.0347 DIHED = 753.6650 VDWAALS = -1435.4681 EEL = -10948.5200 EGB = -2532.2241 1-4 VDW = 479.0189 1-4 EEL = 5271.9799 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 337 -8.0504E+03 2.8012E-01 4.4045E+00 CG 174 BOND = 105.1527 ANGLE = 256.0889 DIHED = 753.6561 VDWAALS = -1435.4767 EEL = -10948.5294 EGB = -2532.2256 1-4 VDW = 478.9730 1-4 EEL = 5271.9499 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 338 -8.0508E+03 2.3892E-01 3.2772E+00 CA 2141 BOND = 105.1062 ANGLE = 256.9593 DIHED = 753.6154 VDWAALS = -1435.5809 EEL = -10948.6793 EGB = -2532.2891 1-4 VDW = 478.6352 1-4 EEL = 5271.4568 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 339 -8.0508E+03 2.7569E-01 4.2567E+00 CG 174 BOND = 105.1304 ANGLE = 257.1236 DIHED = 753.6133 VDWAALS = -1435.5974 EEL = -10948.7048 EGB = -2532.3002 1-4 VDW = 478.5783 1-4 EEL = 5271.3725 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 340 -8.0510E+03 3.6957E-01 6.6076E+00 CG 174 BOND = 105.0277 ANGLE = 257.9065 DIHED = 753.5224 VDWAALS = -1435.6103 EEL = -10948.7712 EGB = -2532.4597 1-4 VDW = 478.3519 1-4 EEL = 5271.0231 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 341 -8.0510E+03 2.5625E-01 3.6048E+00 CG 174 BOND = 104.9918 ANGLE = 257.6642 DIHED = 753.5396 VDWAALS = -1435.6085 EEL = -10948.7531 EGB = -2532.4151 1-4 VDW = 478.4134 1-4 EEL = 5271.1195 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 342 -8.0513E+03 2.1047E-01 2.6821E+00 CA 2141 BOND = 105.3197 ANGLE = 257.6495 DIHED = 753.4059 VDWAALS = -1435.4891 EEL = -10949.3604 EGB = -2532.3037 1-4 VDW = 478.2827 1-4 EEL = 5271.1531 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 343 -8.0514E+03 2.7392E-01 4.6543E+00 CD 1710 BOND = 105.4963 ANGLE = 257.6709 DIHED = 753.3619 VDWAALS = -1435.4418 EEL = -10949.5923 EGB = -2532.2616 1-4 VDW = 478.2339 1-4 EEL = 5271.1662 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 344 -8.0517E+03 2.7840E-01 5.5751E+00 CD 1710 BOND = 106.1358 ANGLE = 257.6423 DIHED = 753.2156 VDWAALS = -1435.1861 EEL = -10950.9316 EGB = -2532.0717 1-4 VDW = 477.9505 1-4 EEL = 5271.5577 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 345 -8.0517E+03 2.7809E-01 5.5639E+00 CD 1710 BOND = 106.1349 ANGLE = 257.6422 DIHED = 753.2158 VDWAALS = -1435.1864 EEL = -10950.9301 EGB = -2532.0719 1-4 VDW = 477.9509 1-4 EEL = 5271.5573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 346 -8.0520E+03 2.8510E-01 5.3913E+00 CD 1710 BOND = 106.5649 ANGLE = 257.4166 DIHED = 753.0613 VDWAALS = -1434.8759 EEL = -10952.3387 EGB = -2531.6566 1-4 VDW = 477.6353 1-4 EEL = 5272.1638 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 347 -8.0520E+03 3.0169E-01 6.0474E+00 CD 1710 BOND = 106.6031 ANGLE = 257.4084 DIHED = 753.0532 VDWAALS = -1434.8570 EEL = -10952.4231 EGB = -2531.6319 1-4 VDW = 477.6166 1-4 EEL = 5272.2002 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 348 -8.0524E+03 2.6272E-01 3.4163E+00 CD 1710 BOND = 106.7870 ANGLE = 256.8092 DIHED = 752.8591 VDWAALS = -1434.7088 EEL = -10953.2184 EGB = -2531.2001 1-4 VDW = 477.4018 1-4 EEL = 5272.8537 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 349 -8.0524E+03 2.9446E-01 4.6559E+00 CD 1710 BOND = 106.8391 ANGLE = 256.7445 DIHED = 752.8364 VDWAALS = -1434.6888 EEL = -10953.3228 EGB = -2531.1438 1-4 VDW = 477.3739 1-4 EEL = 5272.9397 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -8.0529E+03 3.8320E-01 6.2062E+00 CB 2143 BOND = 106.9812 ANGLE = 256.5072 DIHED = 752.6247 VDWAALS = -1434.7042 EEL = -10954.1255 EGB = -2530.7068 1-4 VDW = 477.2911 1-4 EEL = 5273.2005 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 351 -8.0530E+03 3.5845E-01 5.8081E+00 CB 2143 BOND = 106.9464 ANGLE = 256.5264 DIHED = 752.6255 VDWAALS = -1434.7125 EEL = -10954.1209 EGB = -2530.7165 1-4 VDW = 477.2952 1-4 EEL = 5273.1803 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 352 -8.0530E+03 3.3129E-01 5.3344E+00 CB 2143 BOND = 106.9080 ANGLE = 256.5504 DIHED = 752.6264 VDWAALS = -1434.7229 EEL = -10954.1146 EGB = -2530.7281 1-4 VDW = 477.3006 1-4 EEL = 5273.1551 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 353 -8.0531E+03 3.0251E-01 4.7761E+00 CB 2143 BOND = 106.8661 ANGLE = 256.5800 DIHED = 752.6272 VDWAALS = -1434.7360 EEL = -10954.1059 EGB = -2530.7417 1-4 VDW = 477.3078 1-4 EEL = 5273.1233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 354 -8.0531E+03 2.7353E-01 4.1302E+00 CB 2143 BOND = 106.8210 ANGLE = 256.6162 DIHED = 752.6279 VDWAALS = -1434.7529 EEL = -10954.0936 EGB = -2530.7576 1-4 VDW = 477.3174 1-4 EEL = 5273.0833 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 355 -8.0533E+03 5.0161E-01 6.6739E+00 CD 1710 BOND = 106.6214 ANGLE = 257.4471 DIHED = 752.6590 VDWAALS = -1435.0707 EEL = -10953.8279 EGB = -2531.0274 1-4 VDW = 477.5160 1-4 EEL = 5272.3394 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 356 -8.0535E+03 2.9861E-01 3.7130E+00 CD 1710 BOND = 106.5655 ANGLE = 257.0916 DIHED = 752.6405 VDWAALS = -1434.9537 EEL = -10953.9264 EGB = -2530.9268 1-4 VDW = 477.4412 1-4 EEL = 5272.6155 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 357 -8.0538E+03 2.4250E-01 4.2213E+00 CB 2143 BOND = 106.1627 ANGLE = 257.4615 DIHED = 752.6257 VDWAALS = -1435.2619 EEL = -10953.4701 EGB = -2531.0106 1-4 VDW = 477.6838 1-4 EEL = 5272.0080 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 358 -8.0538E+03 2.6666E-01 4.3930E+00 CB 2143 BOND = 106.1394 ANGLE = 257.5122 DIHED = 752.6267 VDWAALS = -1435.2946 EEL = -10953.4211 EGB = -2531.0197 1-4 VDW = 477.7104 1-4 EEL = 5271.9427 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 359 -8.0541E+03 2.5477E-01 4.5547E+00 CD 1710 BOND = 105.5493 ANGLE = 257.4449 DIHED = 752.5897 VDWAALS = -1435.6066 EEL = -10952.5835 EGB = -2531.0548 1-4 VDW = 477.9544 1-4 EEL = 5271.6099 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 360 -8.0541E+03 2.6336E-01 4.8506E+00 CD 1710 BOND = 105.5354 ANGLE = 257.4452 DIHED = 752.5889 VDWAALS = -1435.6172 EEL = -10952.5547 EGB = -2531.0560 1-4 VDW = 477.9629 1-4 EEL = 5271.5985 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 361 -8.0544E+03 2.5851E-01 4.8392E+00 CD 1710 BOND = 105.0849 ANGLE = 257.2729 DIHED = 752.5683 VDWAALS = -1435.7921 EEL = -10952.3039 EGB = -2530.8659 1-4 VDW = 478.1157 1-4 EEL = 5271.5391 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 362 -8.0544E+03 2.5463E-01 4.6950E+00 CD 1710 BOND = 105.0889 ANGLE = 257.2743 DIHED = 752.5684 VDWAALS = -1435.7896 EEL = -10952.3076 EGB = -2530.8687 1-4 VDW = 478.1134 1-4 EEL = 5271.5400 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 363 -8.0546E+03 2.5879E-01 4.0518E+00 CD 1710 BOND = 105.0398 ANGLE = 256.8105 DIHED = 752.5474 VDWAALS = -1435.8766 EEL = -10952.5709 EGB = -2530.6317 1-4 VDW = 478.2291 1-4 EEL = 5271.8221 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 364 -8.0546E+03 2.4123E-01 3.5296E+00 CA 2141 BOND = 105.0320 ANGLE = 256.8365 DIHED = 752.5472 VDWAALS = -1435.8712 EEL = -10952.5536 EGB = -2530.6472 1-4 VDW = 478.2213 1-4 EEL = 5271.8036 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 365 -8.0549E+03 2.1549E-01 2.6652E+00 CD2 2535 BOND = 105.1470 ANGLE = 256.0474 DIHED = 752.4457 VDWAALS = -1435.8369 EEL = -10953.0598 EGB = -2530.2968 1-4 VDW = 478.4157 1-4 EEL = 5272.2215 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 366 -8.0549E+03 2.7706E-01 4.0654E+00 CG 174 BOND = 105.2329 ANGLE = 255.7990 DIHED = 752.4180 VDWAALS = -1435.8234 EEL = -10953.2325 EGB = -2530.1776 1-4 VDW = 478.4833 1-4 EEL = 5272.3643 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 367 -8.0552E+03 2.7203E-01 4.4802E+00 CG 174 BOND = 105.0519 ANGLE = 255.0718 DIHED = 752.3110 VDWAALS = -1435.8147 EEL = -10953.6153 EGB = -2529.9179 1-4 VDW = 478.8764 1-4 EEL = 5272.8294 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 368 -8.0552E+03 2.4224E-01 3.5970E+00 CG 174 BOND = 105.0512 ANGLE = 255.1377 DIHED = 752.3200 VDWAALS = -1435.8162 EEL = -10953.5758 EGB = -2529.9446 1-4 VDW = 478.8353 1-4 EEL = 5272.7813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 369 -8.0554E+03 1.9864E-01 2.6452E+00 CG 174 BOND = 104.9700 ANGLE = 255.0454 DIHED = 752.2844 VDWAALS = -1435.9292 EEL = -10953.8982 EGB = -2529.8188 1-4 VDW = 479.1282 1-4 EEL = 5272.7701 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 370 -8.0555E+03 2.2227E-01 3.4579E+00 CG 174 BOND = 104.9769 ANGLE = 255.0408 DIHED = 752.2815 VDWAALS = -1435.9435 EEL = -10953.9402 EGB = -2529.8025 1-4 VDW = 479.1668 1-4 EEL = 5272.7687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 371 -8.0556E+03 2.1020E-01 3.7772E+00 CG 174 BOND = 105.0713 ANGLE = 255.2040 DIHED = 752.2367 VDWAALS = -1436.1560 EEL = -10954.1135 EGB = -2529.8722 1-4 VDW = 479.4473 1-4 EEL = 5272.5433 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 372 -8.0556E+03 1.9374E-01 3.2356E+00 CG 174 BOND = 105.0546 ANGLE = 255.1875 DIHED = 752.2390 VDWAALS = -1436.1403 EEL = -10954.1005 EGB = -2529.8669 1-4 VDW = 479.4261 1-4 EEL = 5272.5601 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 373 -8.0558E+03 1.7117E-01 3.5825E+00 CG 174 BOND = 105.0999 ANGLE = 255.3774 DIHED = 752.1545 VDWAALS = -1436.2193 EEL = -10954.2900 EGB = -2529.8968 1-4 VDW = 479.5740 1-4 EEL = 5272.3849 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 374 -8.0558E+03 2.0995E-01 5.3673E+00 CG 174 BOND = 105.1374 ANGLE = 255.4374 DIHED = 752.1339 VDWAALS = -1436.2397 EEL = -10954.3396 EGB = -2529.9049 1-4 VDW = 479.6130 1-4 EEL = 5272.3392 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 375 -8.0561E+03 2.8988E-01 6.6490E+00 CG 174 BOND = 105.1763 ANGLE = 255.4978 DIHED = 752.0372 VDWAALS = -1436.2991 EEL = -10954.5373 EGB = -2529.8368 1-4 VDW = 479.6347 1-4 EEL = 5272.2621 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 376 -8.0561E+03 2.6171E-01 5.3918E+00 CG 174 BOND = 105.1608 ANGLE = 255.4781 DIHED = 752.0384 VDWAALS = -1436.2994 EEL = -10954.5452 EGB = -2529.8229 1-4 VDW = 479.6241 1-4 EEL = 5272.2693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 377 -8.0561E+03 2.3200E-01 4.0319E+00 CG 174 BOND = 105.1451 ANGLE = 255.4545 DIHED = 752.0399 VDWAALS = -1436.2993 EEL = -10954.5543 EGB = -2529.8059 1-4 VDW = 479.6107 1-4 EEL = 5272.2788 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 378 -8.0562E+03 2.0271E-01 2.6467E+00 CG 174 BOND = 105.1293 ANGLE = 255.4262 DIHED = 752.0414 VDWAALS = -1436.2985 EEL = -10954.5645 EGB = -2529.7851 1-4 VDW = 479.5934 1-4 EEL = 5272.2915 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 379 -8.0562E+03 1.7651E-01 1.8236E+00 CG 2545 BOND = 105.1130 ANGLE = 255.3929 DIHED = 752.0429 VDWAALS = -1436.2964 EEL = -10954.5755 EGB = -2529.7600 1-4 VDW = 479.5713 1-4 EEL = 5272.3083 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 380 -8.0556E+03 7.7572E-01 2.1012E+01 CG 174 BOND = 105.7473 ANGLE = 254.8802 DIHED = 752.1197 VDWAALS = -1436.1910 EEL = -10954.8501 EGB = -2529.0623 1-4 VDW = 478.9134 1-4 EEL = 5272.8324 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 381 -8.0564E+03 2.1118E-01 5.6451E+00 CG 174 BOND = 105.0742 ANGLE = 255.1421 DIHED = 752.0548 VDWAALS = -1436.2654 EEL = -10954.6618 EGB = -2529.5396 1-4 VDW = 479.3623 1-4 EEL = 5272.4727 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 382 -8.0565E+03 2.1981E-01 5.8672E+00 CG 174 BOND = 104.9207 ANGLE = 254.9844 DIHED = 752.0329 VDWAALS = -1436.1760 EEL = -10954.6952 EGB = -2529.3621 1-4 VDW = 479.1137 1-4 EEL = 5272.6693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 383 -8.0565E+03 2.1124E-01 5.4265E+00 CG 174 BOND = 104.9225 ANGLE = 254.9889 DIHED = 752.0335 VDWAALS = -1436.1795 EEL = -10954.6940 EGB = -2529.3689 1-4 VDW = 479.1231 1-4 EEL = 5272.6617 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 384 -8.0567E+03 1.7050E-01 2.1070E+00 CA 2141 BOND = 104.9155 ANGLE = 254.9678 DIHED = 751.9659 VDWAALS = -1436.1096 EEL = -10954.8138 EGB = -2529.2483 1-4 VDW = 478.8914 1-4 EEL = 5272.7138 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 385 -8.0567E+03 2.3218E-01 4.2859E+00 CG 174 BOND = 104.9599 ANGLE = 254.9779 DIHED = 751.9380 VDWAALS = -1436.0740 EEL = -10954.8727 EGB = -2529.1892 1-4 VDW = 478.7784 1-4 EEL = 5272.7395 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 386 -8.0570E+03 2.2725E-01 3.1776E+00 CG 174 BOND = 105.0801 ANGLE = 255.3629 DIHED = 751.8806 VDWAALS = -1436.1354 EEL = -10954.9276 EGB = -2529.2187 1-4 VDW = 478.4581 1-4 EEL = 5272.5026 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 387 -8.0570E+03 2.5200E-01 4.0364E+00 CG 174 BOND = 105.1104 ANGLE = 255.4148 DIHED = 751.8757 VDWAALS = -1436.1420 EEL = -10954.9339 EGB = -2529.2221 1-4 VDW = 478.4216 1-4 EEL = 5272.4754 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 388 -8.0573E+03 2.1632E-01 3.2998E+00 CA 2141 BOND = 105.0512 ANGLE = 256.2194 DIHED = 751.8525 VDWAALS = -1436.2326 EEL = -10955.0438 EGB = -2529.2809 1-4 VDW = 478.1304 1-4 EEL = 5272.0141 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 389 -8.0573E+03 2.4197E-01 3.7266E+00 CA 2141 BOND = 105.0635 ANGLE = 256.3320 DIHED = 751.8526 VDWAALS = -1436.2435 EEL = -10955.0579 EGB = -2529.2887 1-4 VDW = 478.0935 1-4 EEL = 5271.9548 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 390 -8.0575E+03 3.1017E-01 5.4950E+00 CG 174 BOND = 105.0192 ANGLE = 256.9229 DIHED = 751.7714 VDWAALS = -1436.2520 EEL = -10955.1203 EGB = -2529.4117 1-4 VDW = 477.9195 1-4 EEL = 5271.6640 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 391 -8.0575E+03 2.3401E-01 3.4200E+00 CG 174 BOND = 104.9904 ANGLE = 256.7738 DIHED = 751.7846 VDWAALS = -1436.2511 EEL = -10955.1063 EGB = -2529.3837 1-4 VDW = 477.9580 1-4 EEL = 5271.7294 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 392 -8.0578E+03 1.9660E-01 2.8652E+00 CA 2141 BOND = 105.3048 ANGLE = 256.8023 DIHED = 751.6635 VDWAALS = -1436.1321 EEL = -10955.6998 EGB = -2529.2793 1-4 VDW = 477.8266 1-4 EEL = 5271.7616 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 393 -8.0578E+03 2.4754E-01 4.1760E+00 CD 1710 BOND = 105.4397 ANGLE = 256.8306 DIHED = 751.6304 VDWAALS = -1436.0936 EEL = -10955.8855 EGB = -2529.2469 1-4 VDW = 477.7862 1-4 EEL = 5271.7718 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 394 -8.0580E+03 2.5504E-01 5.1143E+00 CD 1710 BOND = 105.9790 ANGLE = 256.8038 DIHED = 751.5124 VDWAALS = -1435.8649 EEL = -10957.0383 EGB = -2529.0635 1-4 VDW = 477.5144 1-4 EEL = 5272.1278 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 395 -8.0580E+03 2.5257E-01 5.0247E+00 CD 1710 BOND = 105.9721 ANGLE = 256.8034 DIHED = 751.5134 VDWAALS = -1435.8672 EEL = -10957.0272 EGB = -2529.0653 1-4 VDW = 477.5170 1-4 EEL = 5272.1243 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 396 -8.0583E+03 2.5317E-01 4.7794E+00 CD 1710 BOND = 106.3557 ANGLE = 256.5296 DIHED = 751.3921 VDWAALS = -1435.5994 EEL = -10958.2022 EGB = -2528.6744 1-4 VDW = 477.2298 1-4 EEL = 5272.6540 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 397 -8.0583E+03 2.7406E-01 5.6224E+00 CD 1710 BOND = 106.4030 ANGLE = 256.5123 DIHED = 751.3833 VDWAALS = -1435.5760 EEL = -10958.3033 EGB = -2528.6410 1-4 VDW = 477.2053 1-4 EEL = 5272.6997 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 398 -8.0586E+03 2.4846E-01 3.5292E+00 CD 1710 BOND = 106.5860 ANGLE = 255.9676 DIHED = 751.2280 VDWAALS = -1435.4503 EEL = -10958.9624 EGB = -2528.2646 1-4 VDW = 477.0138 1-4 EEL = 5273.2517 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 399 -8.0586E+03 2.6968E-01 4.3528E+00 CD 1710 BOND = 106.6189 ANGLE = 255.9262 DIHED = 751.2155 VDWAALS = -1435.4386 EEL = -10959.0218 EGB = -2528.2309 1-4 VDW = 476.9967 1-4 EEL = 5273.3016 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -8.0591E+03 3.3800E-01 5.7915E+00 CB 2143 BOND = 106.7092 ANGLE = 255.7635 DIHED = 751.0522 VDWAALS = -1435.4467 EEL = -10959.7190 EGB = -2527.8600 1-4 VDW = 476.9292 1-4 EEL = 5273.4910 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 401 -8.0591E+03 3.1507E-01 5.3784E+00 CB 2143 BOND = 106.6793 ANGLE = 255.7823 DIHED = 751.0530 VDWAALS = -1435.4551 EEL = -10959.7138 EGB = -2527.8690 1-4 VDW = 476.9336 1-4 EEL = 5273.4711 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 402 -8.0592E+03 2.9019E-01 4.8892E+00 CB 2143 BOND = 106.6463 ANGLE = 255.8057 DIHED = 751.0537 VDWAALS = -1435.4656 EEL = -10959.7070 EGB = -2527.8798 1-4 VDW = 476.9395 1-4 EEL = 5273.4464 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 403 -8.0592E+03 2.6426E-01 4.3174E+00 CB 2143 BOND = 106.6102 ANGLE = 255.8348 DIHED = 751.0545 VDWAALS = -1435.4789 EEL = -10959.6977 EGB = -2527.8924 1-4 VDW = 476.9472 1-4 EEL = 5273.4153 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 404 -8.0593E+03 2.3869E-01 3.6643E+00 CB 2143 BOND = 106.5709 ANGLE = 255.8703 DIHED = 751.0549 VDWAALS = -1435.4958 EEL = -10959.6848 EGB = -2527.9071 1-4 VDW = 476.9576 1-4 EEL = 5273.3764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 405 -8.0593E+03 5.4108E-01 8.8462E+00 CB 2143 BOND = 106.4130 ANGLE = 256.8438 DIHED = 751.0948 VDWAALS = -1435.8636 EEL = -10959.3645 EGB = -2528.1989 1-4 VDW = 477.2080 1-4 EEL = 5272.5358 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 406 -8.0595E+03 2.7078E-01 3.1145E+00 CZ 2447 BOND = 106.3305 ANGLE = 256.3339 DIHED = 751.0660 VDWAALS = -1435.6958 EEL = -10959.5116 EGB = -2528.0641 1-4 VDW = 477.0913 1-4 EEL = 5272.9224 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 407 -8.0598E+03 2.3323E-01 3.8031E+00 CB 2143 BOND = 105.9276 ANGLE = 256.6976 DIHED = 751.0527 VDWAALS = -1435.9765 EEL = -10959.0835 EGB = -2528.1461 1-4 VDW = 477.3376 1-4 EEL = 5272.3817 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 408 -8.0598E+03 2.4125E-01 3.8288E+00 CB 2143 BOND = 105.9190 ANGLE = 256.7134 DIHED = 751.0530 VDWAALS = -1435.9863 EEL = -10959.0684 EGB = -2528.1490 1-4 VDW = 477.3464 1-4 EEL = 5272.3626 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 409 -8.0600E+03 2.2353E-01 3.8219E+00 CD 1710 BOND = 105.4072 ANGLE = 256.6535 DIHED = 751.0259 VDWAALS = -1436.2449 EEL = -10958.3752 EGB = -2528.1872 1-4 VDW = 477.5660 1-4 EEL = 5272.1053 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 410 -8.0601E+03 2.3794E-01 4.3167E+00 CD 1710 BOND = 105.3828 ANGLE = 256.6537 DIHED = 751.0248 VDWAALS = -1436.2620 EEL = -10958.3289 EGB = -2528.1898 1-4 VDW = 477.5809 1-4 EEL = 5272.0881 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 411 -8.0603E+03 2.3320E-01 4.5253E+00 CD 1710 BOND = 105.0397 ANGLE = 256.4382 DIHED = 751.0176 VDWAALS = -1436.4032 EEL = -10958.1839 EGB = -2528.0010 1-4 VDW = 477.7204 1-4 EEL = 5272.0889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 412 -8.0603E+03 2.2949E-01 4.3859E+00 CD 1710 BOND = 105.0427 ANGLE = 256.4406 DIHED = 751.0175 VDWAALS = -1436.4011 EEL = -10958.1862 EGB = -2528.0040 1-4 VDW = 477.7181 1-4 EEL = 5272.0889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 413 -8.0605E+03 2.3881E-01 4.0631E+00 CD 1710 BOND = 105.0217 ANGLE = 255.9685 DIHED = 751.0060 VDWAALS = -1436.4727 EEL = -10958.4217 EGB = -2527.7947 1-4 VDW = 477.8291 1-4 EEL = 5272.3800 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 414 -8.0605E+03 2.1944E-01 3.4769E+00 CA 2141 BOND = 105.0125 ANGLE = 256.0011 DIHED = 751.0053 VDWAALS = -1436.4674 EEL = -10958.4033 EGB = -2527.8110 1-4 VDW = 477.8202 1-4 EEL = 5272.3573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 415 -8.0607E+03 1.9154E-01 2.3352E+00 CD2 2535 BOND = 105.0925 ANGLE = 255.3094 DIHED = 750.9206 VDWAALS = -1436.4286 EEL = -10958.8517 EGB = -2527.5086 1-4 VDW = 478.0034 1-4 EEL = 5272.7435 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 416 -8.0607E+03 2.4627E-01 3.5442E+00 CG 174 BOND = 105.1590 ANGLE = 255.0880 DIHED = 750.8972 VDWAALS = -1436.4137 EEL = -10959.0065 EGB = -2527.4045 1-4 VDW = 478.0677 1-4 EEL = 5272.8769 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 417 -8.0609E+03 2.5693E-01 4.3869E+00 CG 174 BOND = 105.0187 ANGLE = 254.4552 DIHED = 750.8097 VDWAALS = -1436.4283 EEL = -10959.2916 EGB = -2527.2051 1-4 VDW = 478.4327 1-4 EEL = 5273.2604 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 418 -8.0610E+03 2.1906E-01 3.2978E+00 CG 174 BOND = 105.0166 ANGLE = 254.5320 DIHED = 750.8195 VDWAALS = -1436.4270 EEL = -10959.2525 EGB = -2527.2324 1-4 VDW = 478.3821 1-4 EEL = 5273.2077 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 419 -8.0611E+03 1.8100E-01 2.4047E+00 CG 174 BOND = 104.9536 ANGLE = 254.4821 DIHED = 750.7932 VDWAALS = -1436.5371 EEL = -10959.5319 EGB = -2527.1333 1-4 VDW = 478.6458 1-4 EEL = 5273.1810 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 420 -8.0611E+03 2.0071E-01 3.0780E+00 CG 174 BOND = 104.9591 ANGLE = 254.4819 DIHED = 750.7914 VDWAALS = -1436.5498 EEL = -10959.5648 EGB = -2527.1217 1-4 VDW = 478.6772 1-4 EEL = 5273.1778 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 421 -8.0613E+03 1.9022E-01 3.2251E+00 CG 174 BOND = 104.9997 ANGLE = 254.6948 DIHED = 750.7569 VDWAALS = -1436.7330 EEL = -10959.6962 EGB = -2527.2137 1-4 VDW = 478.9216 1-4 EEL = 5272.9685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 422 -8.0613E+03 1.7625E-01 2.7812E+00 CG 174 BOND = 104.9894 ANGLE = 254.6765 DIHED = 750.7585 VDWAALS = -1436.7202 EEL = -10959.6869 EGB = -2527.2071 1-4 VDW = 478.9043 1-4 EEL = 5272.9832 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 423 -8.0614E+03 1.5221E-01 2.8796E+00 CG 174 BOND = 105.0442 ANGLE = 254.8398 DIHED = 750.6859 VDWAALS = -1436.7876 EEL = -10959.8478 EGB = -2527.2393 1-4 VDW = 479.0332 1-4 EEL = 5272.8238 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 424 -8.0615E+03 1.8817E-01 4.4489E+00 CG 174 BOND = 105.0820 ANGLE = 254.8939 DIHED = 750.6672 VDWAALS = -1436.8060 EEL = -10959.8924 EGB = -2527.2484 1-4 VDW = 479.0691 1-4 EEL = 5272.7797 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 425 -8.0617E+03 2.5960E-01 6.0731E+00 CG 174 BOND = 105.1191 ANGLE = 254.9178 DIHED = 750.5885 VDWAALS = -1436.8588 EEL = -10960.0466 EGB = -2527.1858 1-4 VDW = 479.0742 1-4 EEL = 5272.7200 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 426 -8.0617E+03 2.3032E-01 4.7440E+00 CG 174 BOND = 105.1025 ANGLE = 254.9006 DIHED = 750.5900 VDWAALS = -1436.8584 EEL = -10960.0555 EGB = -2527.1714 1-4 VDW = 479.0635 1-4 EEL = 5272.7279 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 427 -8.0617E+03 2.0036E-01 3.3343E+00 CG 174 BOND = 105.0857 ANGLE = 254.8797 DIHED = 750.5917 VDWAALS = -1436.8574 EEL = -10960.0655 EGB = -2527.1538 1-4 VDW = 479.0497 1-4 EEL = 5272.7385 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 428 -8.0618E+03 1.7239E-01 1.9578E+00 CG 174 BOND = 105.0688 ANGLE = 254.8542 DIHED = 750.5935 VDWAALS = -1436.8555 EEL = -10960.0764 EGB = -2527.1323 1-4 VDW = 479.0319 1-4 EEL = 5272.7526 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 429 -8.0618E+03 1.4940E-01 1.4058E+00 CG 2545 BOND = 105.0512 ANGLE = 254.8236 DIHED = 750.5952 VDWAALS = -1436.8520 EEL = -10960.0876 EGB = -2527.1066 1-4 VDW = 479.0089 1-4 EEL = 5272.7713 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 430 -8.0610E+03 7.6933E-01 1.7976E+01 CG 174 BOND = 105.6427 ANGLE = 254.3428 DIHED = 750.7005 VDWAALS = -1436.6853 EEL = -10960.3806 EGB = -2526.3154 1-4 VDW = 478.2440 1-4 EEL = 5273.4139 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 431 -8.0619E+03 1.9077E-01 4.5289E+00 CG 174 BOND = 104.9848 ANGLE = 254.5846 DIHED = 750.6082 VDWAALS = -1436.8071 EEL = -10960.1710 EGB = -2526.8800 1-4 VDW = 478.7883 1-4 EEL = 5272.9539 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 432 -8.0621E+03 2.2687E-01 6.6587E+00 CG 174 BOND = 104.8863 ANGLE = 254.4235 DIHED = 750.5813 VDWAALS = -1436.7182 EEL = -10960.1924 EGB = -2526.7214 1-4 VDW = 478.5484 1-4 EEL = 5273.1289 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 433 -8.0621E+03 2.0080E-01 5.4270E+00 CG 174 BOND = 104.8863 ANGLE = 254.4375 DIHED = 750.5834 VDWAALS = -1436.7281 EEL = -10960.1901 EGB = -2526.7388 1-4 VDW = 478.5746 1-4 EEL = 5273.1096 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 434 -8.0622E+03 1.5616E-01 2.0817E+00 CA 2141 BOND = 104.9238 ANGLE = 254.4248 DIHED = 750.5270 VDWAALS = -1436.6772 EEL = -10960.2869 EGB = -2526.6455 1-4 VDW = 478.3690 1-4 EEL = 5273.1275 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 435 -8.0623E+03 2.1226E-01 4.0418E+00 CG 174 BOND = 104.9844 ANGLE = 254.4359 DIHED = 750.5027 VDWAALS = -1436.6502 EEL = -10960.3361 EGB = -2526.5984 1-4 VDW = 478.2654 1-4 EEL = 5273.1366 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 436 -8.0625E+03 2.0726E-01 2.9569E+00 CG 174 BOND = 105.0381 ANGLE = 254.8876 DIHED = 750.4669 VDWAALS = -1436.7115 EEL = -10960.3563 EGB = -2526.6559 1-4 VDW = 477.9752 1-4 EEL = 5272.8807 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 437 -8.0625E+03 2.2940E-01 3.7464E+00 CG 174 BOND = 105.0578 ANGLE = 254.9448 DIHED = 750.4642 VDWAALS = -1436.7180 EEL = -10960.3586 EGB = -2526.6624 1-4 VDW = 477.9427 1-4 EEL = 5272.8519 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 438 -8.0627E+03 2.0137E-01 3.3491E+00 CA 2141 BOND = 105.0072 ANGLE = 255.6862 DIHED = 750.4457 VDWAALS = -1436.7988 EEL = -10960.4269 EGB = -2526.7288 1-4 VDW = 477.6883 1-4 EEL = 5272.4166 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 439 -8.0627E+03 2.1407E-01 3.5254E+00 CA 2141 BOND = 105.0126 ANGLE = 255.7387 DIHED = 750.4458 VDWAALS = -1436.8038 EEL = -10960.4313 EGB = -2526.7333 1-4 VDW = 477.6718 1-4 EEL = 5272.3881 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 440 -8.0629E+03 2.5697E-01 4.4137E+00 CG 174 BOND = 105.0376 ANGLE = 256.1490 DIHED = 750.3636 VDWAALS = -1436.8008 EEL = -10960.5015 EGB = -2526.8329 1-4 VDW = 477.5341 1-4 EEL = 5272.1680 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 441 -8.0629E+03 2.1821E-01 3.3217E+00 CG 174 BOND = 105.0157 ANGLE = 256.0827 DIHED = 750.3728 VDWAALS = -1436.8017 EEL = -10960.4915 EGB = -2526.8185 1-4 VDW = 477.5535 1-4 EEL = 5272.1993 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 442 -8.0631E+03 1.8664E-01 3.0188E+00 CA 2141 BOND = 105.3228 ANGLE = 256.1349 DIHED = 750.2603 VDWAALS = -1436.6747 EEL = -10961.0787 EGB = -2526.7207 1-4 VDW = 477.4106 1-4 EEL = 5272.2443 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 443 -8.0631E+03 2.2654E-01 3.7268E+00 CD 1710 BOND = 105.4249 ANGLE = 256.1615 DIHED = 750.2356 VDWAALS = -1436.6424 EEL = -10961.2242 EGB = -2526.6966 1-4 VDW = 477.3757 1-4 EEL = 5272.2556 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 444 -8.0633E+03 2.3698E-01 4.7078E+00 CD 1710 BOND = 105.8865 ANGLE = 256.1101 DIHED = 750.1394 VDWAALS = -1436.4354 EEL = -10962.2114 EGB = -2526.5208 1-4 VDW = 477.1077 1-4 EEL = 5272.5931 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 445 -8.0633E+03 2.3366E-01 4.5904E+00 CD 1710 BOND = 105.8779 ANGLE = 256.1100 DIHED = 750.1406 VDWAALS = -1436.4384 EEL = -10962.1976 EGB = -2526.5232 1-4 VDW = 477.1114 1-4 EEL = 5272.5883 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 446 -8.0636E+03 2.2675E-01 4.2414E+00 CD 1710 BOND = 106.2239 ANGLE = 255.7893 DIHED = 750.0417 VDWAALS = -1436.2198 EEL = -10963.1470 EGB = -2526.1687 1-4 VDW = 476.8516 1-4 EEL = 5273.0515 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 447 -8.0636E+03 2.5237E-01 5.3004E+00 CD 1710 BOND = 106.2820 ANGLE = 255.7583 DIHED = 750.0319 VDWAALS = -1436.1932 EEL = -10963.2609 EGB = -2526.1264 1-4 VDW = 476.8207 1-4 EEL = 5273.1072 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 448 -8.0638E+03 2.4694E-01 3.8925E+00 CD 1710 BOND = 106.4439 ANGLE = 255.2859 DIHED = 749.9024 VDWAALS = -1436.1035 EEL = -10963.7832 EGB = -2525.8117 1-4 VDW = 476.6563 1-4 EEL = 5273.5670 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 449 -8.0638E+03 2.5758E-01 4.2974E+00 CD 1710 BOND = 106.4583 ANGLE = 255.2681 DIHED = 749.8973 VDWAALS = -1436.0994 EEL = -10963.8062 EGB = -2525.7979 1-4 VDW = 476.6491 1-4 EEL = 5273.5873 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -8.0643E+03 3.0013E-01 5.5844E+00 CB 2143 BOND = 106.4957 ANGLE = 255.1751 DIHED = 749.7640 VDWAALS = -1436.1223 EEL = -10964.3869 EGB = -2525.5009 1-4 VDW = 476.5959 1-4 EEL = 5273.7115 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 451 -8.0643E+03 2.8067E-01 5.1616E+00 CB 2143 BOND = 106.4716 ANGLE = 255.1930 DIHED = 749.7645 VDWAALS = -1436.1302 EEL = -10964.3834 EGB = -2525.5085 1-4 VDW = 476.6004 1-4 EEL = 5273.6929 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 452 -8.0643E+03 2.5963E-01 4.6651E+00 CB 2143 BOND = 106.4448 ANGLE = 255.2151 DIHED = 749.7650 VDWAALS = -1436.1402 EEL = -10964.3783 EGB = -2525.5177 1-4 VDW = 476.6064 1-4 EEL = 5273.6697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 453 -8.0644E+03 2.3773E-01 4.0910E+00 CB 2143 BOND = 106.4150 ANGLE = 255.2423 DIHED = 749.7653 VDWAALS = -1436.1527 EEL = -10964.3711 EGB = -2525.5286 1-4 VDW = 476.6144 1-4 EEL = 5273.6408 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 454 -8.0644E+03 2.1608E-01 3.4440E+00 CB 2143 BOND = 106.3819 ANGLE = 255.2756 DIHED = 749.7654 VDWAALS = -1436.1684 EEL = -10964.3605 EGB = -2525.5413 1-4 VDW = 476.6250 1-4 EEL = 5273.6051 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 455 -8.0644E+03 5.5063E-01 1.0854E+01 CB 2143 BOND = 106.2530 ANGLE = 256.3616 DIHED = 749.8090 VDWAALS = -1436.5655 EEL = -10964.0383 EGB = -2525.8443 1-4 VDW = 476.9202 1-4 EEL = 5272.7089 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 456 -8.0647E+03 2.4577E-01 3.5331E+00 CB 2143 BOND = 106.1538 ANGLE = 255.7332 DIHED = 749.7730 VDWAALS = -1436.3644 EEL = -10964.2025 EGB = -2525.6890 1-4 VDW = 476.7675 1-4 EEL = 5273.1664 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 457 -8.0649E+03 2.3339E-01 3.1522E+00 CD2 2535 BOND = 105.7352 ANGLE = 256.0815 DIHED = 749.7566 VDWAALS = -1436.6297 EEL = -10963.7589 EGB = -2525.7831 1-4 VDW = 477.0250 1-4 EEL = 5272.6771 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 458 -8.0649E+03 2.2209E-01 3.1588E+00 CB 2143 BOND = 105.7480 ANGLE = 256.0616 DIHED = 749.7565 VDWAALS = -1436.6173 EEL = -10963.7798 EGB = -2525.7787 1-4 VDW = 477.0127 1-4 EEL = 5272.7002 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 459 -8.0651E+03 2.0650E-01 3.2875E+00 CA 2141 BOND = 105.2932 ANGLE = 255.9970 DIHED = 749.7363 VDWAALS = -1436.8407 EEL = -10963.1941 EGB = -2525.8126 1-4 VDW = 477.2194 1-4 EEL = 5272.5001 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 460 -8.0651E+03 2.1835E-01 3.6204E+00 CD 1710 BOND = 105.2737 ANGLE = 255.9964 DIHED = 749.7356 VDWAALS = -1436.8538 EEL = -10963.1594 EGB = -2525.8146 1-4 VDW = 477.2318 1-4 EEL = 5272.4882 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 461 -8.0653E+03 2.1150E-01 4.1101E+00 CD 1710 BOND = 105.0210 ANGLE = 255.7475 DIHED = 749.7397 VDWAALS = -1436.9816 EEL = -10963.0800 EGB = -2525.6389 1-4 VDW = 477.3633 1-4 EEL = 5272.5285 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 462 -8.0653E+03 2.0948E-01 4.0366E+00 CD 1710 BOND = 105.0223 ANGLE = 255.7493 DIHED = 749.7395 VDWAALS = -1436.9804 EEL = -10963.0807 EGB = -2525.6405 1-4 VDW = 477.3621 1-4 EEL = 5272.5281 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 463 -8.0655E+03 2.2582E-01 4.2712E+00 CD 1710 BOND = 105.0109 ANGLE = 255.2812 DIHED = 749.7343 VDWAALS = -1437.0402 EEL = -10963.3065 EGB = -2525.4491 1-4 VDW = 477.4758 1-4 EEL = 5272.8279 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 464 -8.0655E+03 2.0370E-01 3.4921E+00 CD 1710 BOND = 105.0009 ANGLE = 255.3209 DIHED = 749.7332 VDWAALS = -1437.0348 EEL = -10963.2853 EGB = -2525.4669 1-4 VDW = 477.4649 1-4 EEL = 5272.7998 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 465 -8.0657E+03 1.7317E-01 1.9121E+00 CD2 2535 BOND = 105.0419 ANGLE = 254.7002 DIHED = 749.6616 VDWAALS = -1436.9983 EEL = -10963.6703 EGB = -2525.2034 1-4 VDW = 477.6459 1-4 EEL = 5273.1556 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 466 -8.0657E+03 2.2067E-01 3.5107E+00 CD 1710 BOND = 105.0879 ANGLE = 254.5073 DIHED = 749.6426 VDWAALS = -1436.9848 EEL = -10963.7986 EGB = -2525.1159 1-4 VDW = 477.7071 1-4 EEL = 5273.2743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 467 -8.0659E+03 2.4583E-01 4.1895E+00 CG 174 BOND = 104.9801 ANGLE = 253.9595 DIHED = 749.5720 VDWAALS = -1437.0221 EEL = -10964.0273 EGB = -2524.9584 1-4 VDW = 478.0500 1-4 EEL = 5273.5936 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 468 -8.0659E+03 2.0250E-01 3.0263E+00 CG 174 BOND = 104.9759 ANGLE = 254.0389 DIHED = 749.5814 VDWAALS = -1437.0167 EEL = -10963.9899 EGB = -2524.9840 1-4 VDW = 477.9935 1-4 EEL = 5273.5414 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 469 -8.0660E+03 1.7432E-01 2.4141E+00 CG 174 BOND = 104.9294 ANGLE = 254.0270 DIHED = 749.5607 VDWAALS = -1437.1271 EEL = -10964.2474 EGB = -2524.9035 1-4 VDW = 478.2398 1-4 EEL = 5273.5000 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 470 -8.0660E+03 1.8493E-01 2.7591E+00 CG 174 BOND = 104.9326 ANGLE = 254.0289 DIHED = 749.5601 VDWAALS = -1437.1340 EEL = -10964.2637 EGB = -2524.8984 1-4 VDW = 478.2555 1-4 EEL = 5273.4974 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 471 -8.0661E+03 1.7508E-01 2.6313E+00 CG 174 BOND = 104.9347 ANGLE = 254.2590 DIHED = 749.5317 VDWAALS = -1437.2863 EEL = -10964.3699 EGB = -2525.0003 1-4 VDW = 478.4677 1-4 EEL = 5273.3141 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 472 -8.0661E+03 1.6374E-01 2.2947E+00 CG 174 BOND = 104.9291 ANGLE = 254.2423 DIHED = 749.5329 VDWAALS = -1437.2769 EEL = -10964.3633 EGB = -2524.9939 1-4 VDW = 478.4544 1-4 EEL = 5273.3255 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 473 -8.0663E+03 1.3395E-01 1.9977E+00 CG 174 BOND = 104.9936 ANGLE = 254.3720 DIHED = 749.4689 VDWAALS = -1437.3353 EEL = -10964.4953 EGB = -2525.0309 1-4 VDW = 478.5690 1-4 EEL = 5273.1837 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 474 -8.0663E+03 1.6623E-01 3.2465E+00 CG 174 BOND = 105.0326 ANGLE = 254.4176 DIHED = 749.4515 VDWAALS = -1437.3521 EEL = -10964.5338 EGB = -2525.0418 1-4 VDW = 478.6026 1-4 EEL = 5273.1426 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 475 -8.0665E+03 2.2279E-01 5.4057E+00 CG 174 BOND = 105.0578 ANGLE = 254.4046 DIHED = 749.3889 VDWAALS = -1437.3982 EEL = -10964.6706 EGB = -2524.9746 1-4 VDW = 478.5901 1-4 EEL = 5273.1116 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 476 -8.0665E+03 1.9192E-01 3.8954E+00 CG 174 BOND = 105.0404 ANGLE = 254.3891 DIHED = 749.3906 VDWAALS = -1437.3969 EEL = -10964.6809 EGB = -2524.9587 1-4 VDW = 478.5788 1-4 EEL = 5273.1204 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 477 -8.0665E+03 1.6275E-01 2.3724E+00 CG 174 BOND = 105.0229 ANGLE = 254.3697 DIHED = 749.3925 VDWAALS = -1437.3948 EEL = -10964.6924 EGB = -2524.9392 1-4 VDW = 478.5639 1-4 EEL = 5273.1323 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 478 -8.0666E+03 1.3904E-01 1.2923E+00 OG 2146 BOND = 105.0051 ANGLE = 254.3456 DIHED = 749.3944 VDWAALS = -1437.3913 EEL = -10964.7042 EGB = -2524.9158 1-4 VDW = 478.5445 1-4 EEL = 5273.1485 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 479 -8.0666E+03 1.2240E-01 1.0131E+00 CG 2545 BOND = 104.9863 ANGLE = 254.3162 DIHED = 749.3958 VDWAALS = -1437.3859 EEL = -10964.7153 EGB = -2524.8890 1-4 VDW = 478.5199 1-4 EEL = 5273.1696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 480 -8.0660E+03 6.1370E-01 8.7326E+00 CG 80 BOND = 105.2976 ANGLE = 253.8489 DIHED = 749.5180 VDWAALS = -1437.1435 EEL = -10965.0189 EGB = -2524.0240 1-4 VDW = 477.6427 1-4 EEL = 5273.9208 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 481 -8.0668E+03 1.6602E-01 2.2702E+00 CG 174 BOND = 104.8851 ANGLE = 254.0544 DIHED = 749.4064 VDWAALS = -1437.3156 EEL = -10964.8077 EGB = -2524.6238 1-4 VDW = 478.2487 1-4 EEL = 5273.3980 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 482 -8.0669E+03 2.4107E-01 6.9401E+00 CG 174 BOND = 104.8985 ANGLE = 253.9325 DIHED = 749.3533 VDWAALS = -1437.2318 EEL = -10964.8435 EGB = -2524.5002 1-4 VDW = 477.9931 1-4 EEL = 5273.5149 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 483 -8.0669E+03 2.0689E-01 5.6818E+00 CG 174 BOND = 104.8827 ANGLE = 253.9439 DIHED = 749.3593 VDWAALS = -1437.2435 EEL = -10964.8386 EGB = -2524.5170 1-4 VDW = 478.0278 1-4 EEL = 5273.4989 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 484 -8.0670E+03 1.7133E-01 2.8674E+00 CG 174 BOND = 104.9717 ANGLE = 254.0572 DIHED = 749.3109 VDWAALS = -1437.2254 EEL = -10964.9342 EGB = -2524.4634 1-4 VDW = 477.8100 1-4 EEL = 5273.4309 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 485 -8.0670E+03 2.0281E-01 4.6699E+00 CG 174 BOND = 105.0091 ANGLE = 254.0880 DIHED = 749.3023 VDWAALS = -1437.2211 EEL = -10964.9543 EGB = -2524.4523 1-4 VDW = 477.7644 1-4 EEL = 5273.4166 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 486 -8.0672E+03 1.7269E-01 2.0731E+00 CG 174 BOND = 104.9683 ANGLE = 254.6059 DIHED = 749.2878 VDWAALS = -1437.2807 EEL = -10964.9499 EGB = -2524.5356 1-4 VDW = 477.5298 1-4 EEL = 5273.1401 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 487 -8.0672E+03 2.0911E-01 3.7204E+00 CG 174 BOND = 104.9815 ANGLE = 254.7431 DIHED = 749.2872 VDWAALS = -1437.2943 EEL = -10964.9488 EGB = -2524.5561 1-4 VDW = 477.4731 1-4 EEL = 5273.0726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 488 -8.0674E+03 2.0386E-01 3.2558E+00 CG 174 BOND = 105.0012 ANGLE = 255.3790 DIHED = 749.2518 VDWAALS = -1437.3497 EEL = -10965.0265 EGB = -2524.6252 1-4 VDW = 477.2632 1-4 EEL = 5272.6830 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 489 -8.0674E+03 1.8916E-01 2.7718E+00 CG 174 BOND = 104.9914 ANGLE = 255.3315 DIHED = 749.2530 VDWAALS = -1437.3462 EEL = -10965.0212 EGB = -2524.6203 1-4 VDW = 477.2776 1-4 EEL = 5272.7100 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 490 -8.0676E+03 1.9523E-01 2.8865E+00 CG 174 BOND = 105.1027 ANGLE = 255.5232 DIHED = 749.1638 VDWAALS = -1437.2945 EEL = -10965.2174 EGB = -2524.6624 1-4 VDW = 477.1665 1-4 EEL = 5272.6299 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 491 -8.0676E+03 2.1314E-01 3.4277E+00 CG 174 BOND = 105.1221 ANGLE = 255.5457 DIHED = 749.1565 VDWAALS = -1437.2893 EEL = -10965.2361 EGB = -2524.6665 1-4 VDW = 477.1560 1-4 EEL = 5272.6223 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 492 -8.0678E+03 1.8486E-01 2.8305E+00 CA 2141 BOND = 105.4513 ANGLE = 255.5719 DIHED = 749.0578 VDWAALS = -1437.1212 EEL = -10965.9361 EGB = -2524.5290 1-4 VDW = 476.9773 1-4 EEL = 5272.7503 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 493 -8.0678E+03 2.1042E-01 3.0238E+00 CG 174 BOND = 105.5169 ANGLE = 255.5833 DIHED = 749.0442 VDWAALS = -1437.0952 EEL = -10966.0422 EGB = -2524.5083 1-4 VDW = 476.9505 1-4 EEL = 5272.7698 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 494 -8.0680E+03 2.1421E-01 3.7898E+00 CD 1710 BOND = 105.8925 ANGLE = 255.4245 DIHED = 748.9744 VDWAALS = -1436.9154 EEL = -10966.8686 EGB = -2524.3093 1-4 VDW = 476.6959 1-4 EEL = 5273.1268 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 495 -8.0680E+03 2.2520E-01 4.1462E+00 CD 1710 BOND = 105.9186 ANGLE = 255.4188 DIHED = 748.9714 VDWAALS = -1436.9057 EEL = -10966.9120 EGB = -2524.2989 1-4 VDW = 476.6826 1-4 EEL = 5273.1457 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 496 -8.0682E+03 2.0681E-01 3.7415E+00 CD 1710 BOND = 106.1975 ANGLE = 255.0405 DIHED = 748.8862 VDWAALS = -1436.7442 EEL = -10967.6650 EGB = -2523.9559 1-4 VDW = 476.4692 1-4 EEL = 5273.5668 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 497 -8.0682E+03 2.3406E-01 4.8651E+00 CD 1710 BOND = 106.2549 ANGLE = 254.9947 DIHED = 748.8763 VDWAALS = -1436.7208 EEL = -10967.7724 EGB = -2523.9072 1-4 VDW = 476.4390 1-4 EEL = 5273.6269 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 498 -8.0685E+03 2.7559E-01 5.0788E+00 CB 2143 BOND = 106.3328 ANGLE = 254.6877 DIHED = 748.7622 VDWAALS = -1436.6941 EEL = -10968.1689 EGB = -2523.6619 1-4 VDW = 476.3413 1-4 EEL = 5273.9441 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 499 -8.0685E+03 2.9779E-01 5.6403E+00 CB 2143 BOND = 106.3536 ANGLE = 254.6664 DIHED = 748.7533 VDWAALS = -1436.6917 EEL = -10968.2019 EGB = -2523.6417 1-4 VDW = 476.3332 1-4 EEL = 5273.9706 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -8.0689E+03 2.9614E-01 6.4094E+00 CB 2143 BOND = 106.3297 ANGLE = 254.6517 DIHED = 748.6363 VDWAALS = -1436.7332 EEL = -10968.7578 EGB = -2523.3953 1-4 VDW = 476.2971 1-4 EEL = 5274.0436 RESTRAINT = 0.0000 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 500 -8.0689E+03 2.9614E-01 6.4094E+00 CB 2143 BOND = 106.3297 ANGLE = 254.6517 DIHED = 748.6363 VDWAALS = -1436.7332 EEL = -10968.7578 EGB = -2523.3953 1-4 VDW = 476.2971 1-4 EEL = 5274.0436 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Calc gb radii 143.90 (17.31% of Gen B) | Calc gb diag 309.92 (37.27% of Gen B) | Calc gb off-diag 377.71 (45.42% of Gen B) | Gen Born time 831.54 (100.0% of Nonbo) | Nonbond force 831.54 (99.60% of Force) | Bond/Angle/Dihedral 3.37 ( 0.40% of Force) | Force time 834.92 (100.0% of Runmd) | Runmd Time 834.92 (100.0% of Total) | Other 0.73 ( 0.09% of Total) | Total time 835.65 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 06:55:52.397 on 06/25/2009 | Setup done at 06:55:52.466 on 06/25/2009 | Run done at 07:09:48.052 on 06/25/2009 | wallclock() was called 9008 times