------------------------------------------------------- Amber 7 SANDER Scripps/UCSF 2002 ------------------------------------------------------- | Sat Apr 16 14:15:40 2005 [-O]verwriting output File Assignments: | MDIN: minH.in | MDOUT: minH.out |INPCRD: ppo_cyc_4_o_noWT.crd | PARM: ppo_cyc_4_o_noWT.top |RESTRT: minH.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: # Control section &cntrl ntpr = 5, cut = 10.0, ntb = 0, maxcyc = 5000, ncyc = 2000, ntr = 0, imin = 1, ibelly=1 &end &ewald &end belly 2 NA+ FIND * * E * SEARCH RES 1 468 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MEM_ALLOC MPI | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation | New format PARM file being parsed. | Version = 1.000 Date = 04/16/05 Time = 11:03:25 NATOM = 7386 NTYPES = 14 NBONH = 3690 MBONA = 3775 NTHETH = 8391 MTHETA = 5112 NPHIH = 15547 MPHIA = 8967 NHPARM = 0 NPARM = 0 NNB = 40768 NRES = 468 NBONA = 3775 NTHETA = 5112 NPHIA = 8967 NUMBND = 71 NUMANG = 158 NPTRA = 50 NATYP = 38 NPHB = 0 IFBOX = 0 NMXRS = 86 IFCAP = 0 NEXTRA = 0 | Memory Use Allocated | Real 589155 | Hollerith 44786 | Integer 1847594 | Max Pairs 3646573 | Max Rstack 8000000 | Max Istack 8000000 | 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 = 5, 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 = 0, nsnb = 25 ipol = 0, gbsa = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 1, ntr = 0 Energy minimization: maxcyc = 5000, ncyc = 2000, ntmin = 1 dx0 = 0.01000, dxm = 0.50000, drms = 0.00010 Warning: Although EWALD will work with belly (for equilibration), it is not strictly correct! | PLEVEL = 1: runmd parallelization, no EKCMR LOADING THE BELLY ATOMS AS GROUPS ----- READING GROUP 1; TITLE: belly 2 NA+ ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = * SYMBOL = * TREE SYMBOL = E RESIDUE TYPE = * GRP 1 RES 1 TO 468 Number of atoms in this group = 4258 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 3695 7386 | Running AMBER/MPI version on 2 nodes Sum of charges from parm topology file = 0.00009974 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere --------------------------------------------------- | Local SIZE OF NONBOND LIST = 706526 | TOTAL SIZE OF NONBOND LIST = 1411366 NSTEP ENERGY RMS GMAX NAME NUMBER 1 3.3667E+06 4.7514E+05 3.4578E+07 O 1600 BOND = 154.8525 ANGLE = 1284.1489 DIHED = 1059.3423 VDWAALS = 3382250.8097 EEL = -18371.7019 HBOND = 0.0000 1-4 VDW = 2180.5301 1-4 EEL = -1817.3726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5 2.2932E+06 2.5910E+05 1.8228E+07 O 1600 BOND = 154.7624 ANGLE = 1284.1599 DIHED = 1059.3365 VDWAALS = 2308759.3167 EEL = -18370.9264 HBOND = 0.0000 1-4 VDW = 2180.5534 1-4 EEL = -1817.4693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 10 1.0625E+06 7.7906E+04 4.0612E+06 HD2 1178 BOND = 156.6283 ANGLE = 1284.4503 DIHED = 1059.3548 VDWAALS = 1078057.8343 EEL = -18375.5552 HBOND = 0.0000 1-4 VDW = 2180.5995 1-4 EEL = -1817.7157 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 15 2.7129E+05 1.5105E+04 8.7973E+05 HD2 1178 BOND = 169.9507 ANGLE = 1286.5713 DIHED = 1060.0791 VDWAALS = 286760.7708 EEL = -18352.1554 HBOND = 0.0000 1-4 VDW = 2180.3267 1-4 EEL = -1818.1229 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 20 2.3436E+04 9.7447E+02 4.0438E+04 HD2 1178 BOND = 254.8777 ANGLE = 1300.4741 DIHED = 1064.8689 VDWAALS = 38794.2594 EEL = -18326.4500 HBOND = 0.0000 1-4 VDW = 2166.8237 1-4 EEL = -1818.5297 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 25 -9.7963E+03 5.0712E+01 1.1640E+03 HE1 2531 BOND = 628.2217 ANGLE = 1380.2980 DIHED = 1086.6530 VDWAALS = 5399.4647 EEL = -18283.3320 HBOND = 0.0000 1-4 VDW = 1814.7575 1-4 EEL = -1822.4114 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 30 -1.5134E+04 5.8848E+00 1.1758E+02 HD2 1178 BOND = 564.7345 ANGLE = 1423.9313 DIHED = 1159.6939 VDWAALS = 688.0247 EEL = -18653.0859 HBOND = 0.0000 1-4 VDW = 1507.1073 1-4 EEL = -1824.3669 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 35 -1.6467E+04 6.2438E+00 3.4610E+02 O 1600 BOND = 260.2769 ANGLE = 1548.7920 DIHED = 1266.9756 VDWAALS = -37.7530 EEL = -19223.9030 HBOND = 0.0000 1-4 VDW = 1518.3848 1-4 EEL = -1800.0146 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 40 -1.7146E+04 2.2081E+00 8.3464E+01 HA 2714 BOND = 159.8137 ANGLE = 1363.3517 DIHED = 1317.6394 VDWAALS = -139.2985 EEL = -19458.6596 HBOND = 0.0000 1-4 VDW = 1413.8109 1-4 EEL = -1802.3482 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 45 -1.7494E+04 3.1062E+00 2.5937E+02 HD2 1178 BOND = 206.3405 ANGLE = 1311.2492 DIHED = 1351.2992 VDWAALS = -225.5267 EEL = -19743.1954 HBOND = 0.0000 1-4 VDW = 1412.6284 1-4 EEL = -1807.1275 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -1.7585E+04 1.3753E+00 8.5927E+01 HD2 1178 BOND = 141.5045 ANGLE = 1279.4389 DIHED = 1379.4308 VDWAALS = -236.6874 EEL = -19743.8659 HBOND = 0.0000 1-4 VDW = 1405.6987 1-4 EEL = -1810.9010 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 55 -1.7600E+04 9.9923E-01 2.1819E+01 HA 1604 BOND = 130.2601 ANGLE = 1267.5633 DIHED = 1398.7376 VDWAALS = -248.2665 EEL = -19739.7193 HBOND = 0.0000 1-4 VDW = 1404.3316 1-4 EEL = -1812.8834 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 60 -1.7603E+04 9.5891E-01 1.9963E+01 HE3 833 BOND = 128.4440 ANGLE = 1264.6677 DIHED = 1404.9269 VDWAALS = -252.8196 EEL = -19738.8666 HBOND = 0.0000 1-4 VDW = 1403.9872 1-4 EEL = -1813.4806 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 65 -1.7611E+04 9.4876E-01 1.9896E+01 HE3 833 BOND = 127.9965 ANGLE = 1263.9038 DIHED = 1406.7197 VDWAALS = -254.2230 EEL = -19745.8946 HBOND = 0.0000 1-4 VDW = 1403.9024 1-4 EEL = -1813.6461 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 70 -1.7612E+04 9.4338E-01 1.9857E+01 HE3 833 BOND = 127.7968 ANGLE = 1263.5640 DIHED = 1407.5436 VDWAALS = -254.8741 EEL = -19746.6074 HBOND = 0.0000 1-4 VDW = 1403.8647 1-4 EEL = -1813.7227 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 75 -1.7627E+04 9.4250E-01 1.9850E+01 HE3 833 BOND = 127.7611 ANGLE = 1263.5031 DIHED = 1407.6920 VDWAALS = -254.9908 EEL = -19760.6691 HBOND = 0.0000 1-4 VDW = 1403.8583 1-4 EEL = -1813.7367 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 80 -1.7619E+04 9.4222E-01 1.9848E+01 HE3 833 BOND = 127.7537 ANGLE = 1263.4905 DIHED = 1407.7228 VDWAALS = -255.0156 EEL = -19753.1950 HBOND = 0.0000 1-4 VDW = 1403.8570 1-4 EEL = -1813.7395 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 85 -1.7588E+04 9.4212E-01 1.9847E+01 HE3 833 BOND = 127.7485 ANGLE = 1263.4815 DIHED = 1407.7446 VDWAALS = -255.0342 EEL = -19722.3658 HBOND = 0.0000 1-4 VDW = 1403.8560 1-4 EEL = -1813.7416 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 90 -1.7626E+04 9.4210E-01 1.9847E+01 HE3 833 BOND = 127.7462 ANGLE = 1263.4777 DIHED = 1407.7540 VDWAALS = -255.0404 EEL = -19759.9324 HBOND = 0.0000 1-4 VDW = 1403.8556 1-4 EEL = -1813.7425 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 95 -1.7635E+04 9.4206E-01 1.9846E+01 HE3 833 BOND = 127.7445 ANGLE = 1263.4747 DIHED = 1407.7613 VDWAALS = -255.0462 EEL = -19769.5165 HBOND = 0.0000 1-4 VDW = 1403.8553 1-4 EEL = -1813.7432 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.7628E+04 9.4197E-01 1.9846E+01 HE3 833 BOND = 127.7440 ANGLE = 1263.4738 DIHED = 1407.7634 VDWAALS = -255.0478 EEL = -19761.5660 HBOND = 0.0000 1-4 VDW = 1403.8552 1-4 EEL = -1813.7434 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 105 -1.7610E+04 9.4239E-01 1.9846E+01 HE3 833 BOND = 127.7438 ANGLE = 1263.4735 DIHED = 1407.7643 VDWAALS = -255.0493 EEL = -19744.4621 HBOND = 0.0000 1-4 VDW = 1403.8551 1-4 EEL = -1813.7434 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 110 -1.7630E+04 9.4203E-01 1.9846E+01 HE3 833 BOND = 127.7436 ANGLE = 1263.4732 DIHED = 1407.7649 VDWAALS = -255.0489 EEL = -19764.4114 HBOND = 0.0000 1-4 VDW = 1403.8551 1-4 EEL = -1813.7435 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 115 -1.7618E+04 9.4204E-01 1.9846E+01 HE3 833 BOND = 127.7432 ANGLE = 1263.4725 DIHED = 1407.7667 VDWAALS = -255.0498 EEL = -19751.6179 HBOND = 0.0000 1-4 VDW = 1403.8550 1-4 EEL = -1813.7437 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 120 -1.7610E+04 9.4205E-01 1.9846E+01 HE3 833 BOND = 127.7430 ANGLE = 1263.4722 DIHED = 1407.7674 VDWAALS = -255.0515 EEL = -19744.4174 HBOND = 0.0000 1-4 VDW = 1403.8550 1-4 EEL = -1813.7437 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 125 -1.7616E+04 9.4198E-01 1.9846E+01 HE3 833 BOND = 127.7429 ANGLE = 1263.4720 DIHED = 1407.7678 VDWAALS = -255.0513 EEL = -19749.7677 HBOND = 0.0000 1-4 VDW = 1403.8550 1-4 EEL = -1813.7438 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 130 -1.7640E+04 9.4199E-01 1.9846E+01 HE3 833 BOND = 127.7427 ANGLE = 1263.4717 DIHED = 1407.7686 VDWAALS = -255.0512 EEL = -19773.9683 HBOND = 0.0000 1-4 VDW = 1403.8550 1-4 EEL = -1813.7439 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 135 -1.7602E+04 9.4197E-01 1.9846E+01 HE3 833 BOND = 127.7425 ANGLE = 1263.4713 DIHED = 1407.7696 VDWAALS = -255.0532 EEL = -19735.5896 HBOND = 0.0000 1-4 VDW = 1403.8549 1-4 EEL = -1813.7440 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 140 -1.7609E+04 9.4206E-01 1.9846E+01 HE3 833 BOND = 127.7424 ANGLE = 1263.4711 DIHED = 1407.7701 VDWAALS = -255.0537 EEL = -19743.1260 HBOND = 0.0000 1-4 VDW = 1403.8549 1-4 EEL = -1813.7440 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 145 -1.7611E+04 9.4197E-01 1.9846E+01 HE3 833 BOND = 127.7420 ANGLE = 1263.4704 DIHED = 1407.7718 VDWAALS = -255.0545 EEL = -19744.9580 HBOND = 0.0000 1-4 VDW = 1403.8548 1-4 EEL = -1813.7442 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -1.7618E+04 9.4192E-01 1.9846E+01 HE3 833 BOND = 127.7418 ANGLE = 1263.4701 DIHED = 1407.7726 VDWAALS = -255.0558 EEL = -19751.6140 HBOND = 0.0000 1-4 VDW = 1403.8548 1-4 EEL = -1813.7442 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 155 -1.7615E+04 9.4202E-01 1.9846E+01 HE3 833 BOND = 127.7417 ANGLE = 1263.4699 DIHED = 1407.7729 VDWAALS = -255.0554 EEL = -19749.0261 HBOND = 0.0000 1-4 VDW = 1403.8548 1-4 EEL = -1813.7443 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 160 -1.7628E+04 9.4201E-01 1.9846E+01 HE3 833 BOND = 127.7415 ANGLE = 1263.4696 DIHED = 1407.7738 VDWAALS = -255.0560 EEL = -19762.4855 HBOND = 0.0000 1-4 VDW = 1403.8547 1-4 EEL = -1813.7443 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 165 -1.7649E+04 9.4232E-01 1.9846E+01 HE3 833 BOND = 127.7413 ANGLE = 1263.4693 DIHED = 1407.7746 VDWAALS = -255.0559 EEL = -19782.9078 HBOND = 0.0000 1-4 VDW = 1403.8547 1-4 EEL = -1813.7444 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 170 -1.7618E+04 9.4203E-01 1.9845E+01 HE3 833 BOND = 127.7408 ANGLE = 1263.4683 DIHED = 1407.7769 VDWAALS = -255.0589 EEL = -19752.3757 HBOND = 0.0000 1-4 VDW = 1403.8546 1-4 EEL = -1813.7446 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 175 -1.7618E+04 9.4189E-01 1.9845E+01 HE3 833 BOND = 127.7405 ANGLE = 1263.4678 DIHED = 1407.7780 VDWAALS = -255.0594 EEL = -19752.3931 HBOND = 0.0000 1-4 VDW = 1403.8545 1-4 EEL = -1813.7447 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 180 -1.7597E+04 9.4199E-01 1.9845E+01 HE3 833 BOND = 127.7404 ANGLE = 1263.4676 DIHED = 1407.7786 VDWAALS = -255.0609 EEL = -19730.5374 HBOND = 0.0000 1-4 VDW = 1403.8545 1-4 EEL = -1813.7448 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 185 -1.7613E+04 9.4188E-01 1.9845E+01 HE3 833 BOND = 127.7400 ANGLE = 1263.4670 DIHED = 1407.7800 VDWAALS = -255.0615 EEL = -19747.3816 HBOND = 0.0000 1-4 VDW = 1403.8545 1-4 EEL = -1813.7449 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 190 -1.7639E+04 9.4192E-01 1.9845E+01 HE3 833 BOND = 127.7397 ANGLE = 1263.4665 DIHED = 1407.7812 VDWAALS = -255.0613 EEL = -19773.4787 HBOND = 0.0000 1-4 VDW = 1403.8544 1-4 EEL = -1813.7451 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 195 -1.7614E+04 9.4197E-01 1.9845E+01 HE3 833 BOND = 127.7396 ANGLE = 1263.4663 DIHED = 1407.7817 VDWAALS = -255.0630 EEL = -19747.5414 HBOND = 0.0000 1-4 VDW = 1403.8544 1-4 EEL = -1813.7451 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.7607E+04 9.4191E-01 1.9845E+01 HE3 833 BOND = 127.7394 ANGLE = 1263.4659 DIHED = 1407.7827 VDWAALS = -255.0638 EEL = -19740.8090 HBOND = 0.0000 1-4 VDW = 1403.8543 1-4 EEL = -1813.7452 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 205 -1.7634E+04 9.4197E-01 1.9845E+01 HE3 833 BOND = 127.7390 ANGLE = 1263.4653 DIHED = 1407.7841 VDWAALS = -255.0636 EEL = -19768.0003 HBOND = 0.0000 1-4 VDW = 1403.8543 1-4 EEL = -1813.7453 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 210 -1.7636E+04 9.4216E-01 1.9845E+01 HE3 833 BOND = 127.7389 ANGLE = 1263.4651 DIHED = 1407.7847 VDWAALS = -255.0651 EEL = -19769.6244 HBOND = 0.0000 1-4 VDW = 1403.8543 1-4 EEL = -1813.7454 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 215 -1.7646E+04 9.4186E-01 1.9845E+01 HE3 833 BOND = 127.7387 ANGLE = 1263.4648 DIHED = 1407.7854 VDWAALS = -255.0653 EEL = -19779.7974 HBOND = 0.0000 1-4 VDW = 1403.8542 1-4 EEL = -1813.7454 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 220 -1.7615E+04 9.4195E-01 1.9845E+01 HE3 833 BOND = 127.7386 ANGLE = 1263.4647 DIHED = 1407.7858 VDWAALS = -255.0656 EEL = -19749.4496 HBOND = 0.0000 1-4 VDW = 1403.8542 1-4 EEL = -1813.7455 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 225 -1.7599E+04 9.4191E-01 1.9845E+01 HE3 833 BOND = 127.7384 ANGLE = 1263.4642 DIHED = 1407.7870 VDWAALS = -255.0666 EEL = -19732.5535 HBOND = 0.0000 1-4 VDW = 1403.8542 1-4 EEL = -1813.7456 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 230 -1.7616E+04 9.4195E-01 1.9845E+01 HE3 833 BOND = 127.7383 ANGLE = 1263.4640 DIHED = 1407.7874 VDWAALS = -255.0674 EEL = -19749.7268 HBOND = 0.0000 1-4 VDW = 1403.8541 1-4 EEL = -1813.7456 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 235 -1.7640E+04 9.4190E-01 1.9845E+01 HE3 833 BOND = 127.7379 ANGLE = 1263.4635 DIHED = 1407.7887 VDWAALS = -255.0677 EEL = -19773.5355 HBOND = 0.0000 1-4 VDW = 1403.8541 1-4 EEL = -1813.7458 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 240 -1.7634E+04 9.4194E-01 1.9845E+01 HE3 833 BOND = 127.7378 ANGLE = 1263.4632 DIHED = 1407.7893 VDWAALS = -255.0679 EEL = -19768.4773 HBOND = 0.0000 1-4 VDW = 1403.8541 1-4 EEL = -1813.7458 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 245 -1.7631E+04 9.4192E-01 1.9845E+01 HE3 833 BOND = 127.7375 ANGLE = 1263.4627 DIHED = 1407.7906 VDWAALS = -255.0693 EEL = -19765.3726 HBOND = 0.0000 1-4 VDW = 1403.8540 1-4 EEL = -1813.7459 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -1.7629E+04 9.4183E-01 1.9845E+01 HE3 833 BOND = 127.7374 ANGLE = 1263.4625 DIHED = 1407.7910 VDWAALS = -255.0703 EEL = -19763.0753 HBOND = 0.0000 1-4 VDW = 1403.8540 1-4 EEL = -1813.7460 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 255 -1.7626E+04 9.4183E-01 1.9845E+01 HE3 833 BOND = 127.7370 ANGLE = 1263.4618 DIHED = 1407.7927 VDWAALS = -255.0710 EEL = -19760.2828 HBOND = 0.0000 1-4 VDW = 1403.8539 1-4 EEL = -1813.7461 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 260 -1.7594E+04 9.4184E-01 1.9845E+01 HE3 833 BOND = 127.7368 ANGLE = 1263.4615 DIHED = 1407.7935 VDWAALS = -255.0728 EEL = -19728.1178 HBOND = 0.0000 1-4 VDW = 1403.8539 1-4 EEL = -1813.7462 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 265 -1.7587E+04 9.4186E-01 1.9844E+01 HE3 833 BOND = 127.7364 ANGLE = 1263.4609 DIHED = 1407.7951 VDWAALS = -255.0741 EEL = -19720.5906 HBOND = 0.0000 1-4 VDW = 1403.8538 1-4 EEL = -1813.7464 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 270 -1.7599E+04 9.4197E-01 1.9844E+01 HE3 833 BOND = 127.7362 ANGLE = 1263.4604 DIHED = 1407.7961 VDWAALS = -255.0749 EEL = -19732.7571 HBOND = 0.0000 1-4 VDW = 1403.8538 1-4 EEL = -1813.7465 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 275 -1.7636E+04 9.4198E-01 1.9844E+01 HE3 833 BOND = 127.7361 ANGLE = 1263.4603 DIHED = 1407.7965 VDWAALS = -255.0734 EEL = -19770.1024 HBOND = 0.0000 1-4 VDW = 1403.8537 1-4 EEL = -1813.7465 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 280 -1.7633E+04 9.4182E-01 1.9844E+01 HE3 833 BOND = 127.7358 ANGLE = 1263.4599 DIHED = 1407.7975 VDWAALS = -255.0748 EEL = -19767.5243 HBOND = 0.0000 1-4 VDW = 1403.8537 1-4 EEL = -1813.7466 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 285 -1.7634E+04 9.4179E-01 1.9844E+01 HE3 833 BOND = 127.7355 ANGLE = 1263.4593 DIHED = 1407.7990 VDWAALS = -255.0760 EEL = -19767.8766 HBOND = 0.0000 1-4 VDW = 1403.8536 1-4 EEL = -1813.7467 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 290 -1.7637E+04 9.4177E-01 1.9844E+01 HE3 833 BOND = 127.7352 ANGLE = 1263.4588 DIHED = 1407.8000 VDWAALS = -255.0768 EEL = -19770.7246 HBOND = 0.0000 1-4 VDW = 1403.8536 1-4 EEL = -1813.7468 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 295 -1.7642E+04 9.4180E-01 1.9844E+01 HE3 833 BOND = 127.7350 ANGLE = 1263.4585 DIHED = 1407.8009 VDWAALS = -255.0774 EEL = -19776.1723 HBOND = 0.0000 1-4 VDW = 1403.8536 1-4 EEL = -1813.7469 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -1.7609E+04 9.4183E-01 1.9844E+01 HE3 833 BOND = 127.7345 ANGLE = 1263.4576 DIHED = 1407.8029 VDWAALS = -255.0792 EEL = -19743.3317 HBOND = 0.0000 1-4 VDW = 1403.8535 1-4 EEL = -1813.7471 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 305 -1.7617E+04 9.4179E-01 1.9844E+01 HE3 833 BOND = 127.7344 ANGLE = 1263.4574 DIHED = 1407.8035 VDWAALS = -255.0800 EEL = -19751.1646 HBOND = 0.0000 1-4 VDW = 1403.8534 1-4 EEL = -1813.7472 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 310 -1.7644E+04 9.4187E-01 1.9844E+01 HE3 833 BOND = 127.7340 ANGLE = 1263.4567 DIHED = 1407.8051 VDWAALS = -255.0802 EEL = -19778.3195 HBOND = 0.0000 1-4 VDW = 1403.8534 1-4 EEL = -1813.7473 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 315 -1.7620E+04 9.4179E-01 1.9844E+01 HE3 833 BOND = 127.7338 ANGLE = 1263.4563 DIHED = 1407.8061 VDWAALS = -255.0811 EEL = -19754.4359 HBOND = 0.0000 1-4 VDW = 1403.8533 1-4 EEL = -1813.7474 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 320 -1.7620E+04 9.4178E-01 1.9844E+01 HE3 833 BOND = 127.7335 ANGLE = 1263.4559 DIHED = 1407.8072 VDWAALS = -255.0825 EEL = -19753.7434 HBOND = 0.0000 1-4 VDW = 1403.8533 1-4 EEL = -1813.7475 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 325 -1.7631E+04 9.4177E-01 1.9844E+01 HE3 833 BOND = 127.7334 ANGLE = 1263.4557 DIHED = 1407.8076 VDWAALS = -255.0821 EEL = -19765.5147 HBOND = 0.0000 1-4 VDW = 1403.8533 1-4 EEL = -1813.7475 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 330 -1.7638E+04 9.4178E-01 1.9844E+01 HE3 833 BOND = 127.7332 ANGLE = 1263.4553 DIHED = 1407.8088 VDWAALS = -255.0832 EEL = -19771.9852 HBOND = 0.0000 1-4 VDW = 1403.8532 1-4 EEL = -1813.7477 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 335 -1.7634E+04 9.4193E-01 1.9844E+01 HE3 833 BOND = 127.7329 ANGLE = 1263.4549 DIHED = 1407.8097 VDWAALS = -255.0839 EEL = -19768.3617 HBOND = 0.0000 1-4 VDW = 1403.8532 1-4 EEL = -1813.7477 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 340 -1.7636E+04 9.4174E-01 1.9844E+01 HE3 833 BOND = 127.7326 ANGLE = 1263.4543 DIHED = 1407.8110 VDWAALS = -255.0850 EEL = -19770.3160 HBOND = 0.0000 1-4 VDW = 1403.8531 1-4 EEL = -1813.7479 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 345 -1.7623E+04 9.4184E-01 1.9844E+01 HE3 833 BOND = 127.7325 ANGLE = 1263.4540 DIHED = 1407.8117 VDWAALS = -255.0869 EEL = -19756.6594 HBOND = 0.0000 1-4 VDW = 1403.8531 1-4 EEL = -1813.7479 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -1.7612E+04 9.4175E-01 1.9844E+01 HE3 833 BOND = 127.7321 ANGLE = 1263.4535 DIHED = 1407.8131 VDWAALS = -255.0884 EEL = -19746.2281 HBOND = 0.0000 1-4 VDW = 1403.8530 1-4 EEL = -1813.7481 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 355 -1.7613E+04 9.4172E-01 1.9843E+01 HE3 833 BOND = 127.7318 ANGLE = 1263.4529 DIHED = 1407.8144 VDWAALS = -255.0881 EEL = -19746.8774 HBOND = 0.0000 1-4 VDW = 1403.8530 1-4 EEL = -1813.7482 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 360 -1.7598E+04 9.4177E-01 1.9843E+01 HE3 833 BOND = 127.7316 ANGLE = 1263.4526 DIHED = 1407.8154 VDWAALS = -255.0890 EEL = -19731.7250 HBOND = 0.0000 1-4 VDW = 1403.8529 1-4 EEL = -1813.7483 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 365 -1.7586E+04 9.4175E-01 1.9843E+01 HE3 833 BOND = 127.7314 ANGLE = 1263.4522 DIHED = 1407.8162 VDWAALS = -255.0915 EEL = -19719.8535 HBOND = 0.0000 1-4 VDW = 1403.8529 1-4 EEL = -1813.7484 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 370 -1.7647E+04 9.4170E-01 1.9843E+01 HE3 833 BOND = 127.7313 ANGLE = 1263.4521 DIHED = 1407.8166 VDWAALS = -255.0893 EEL = -19780.7533 HBOND = 0.0000 1-4 VDW = 1403.8529 1-4 EEL = -1813.7484 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 375 -1.7614E+04 9.4171E-01 1.9843E+01 HE3 833 BOND = 127.7311 ANGLE = 1263.4518 DIHED = 1407.8173 VDWAALS = -255.0904 EEL = -19747.7184 HBOND = 0.0000 1-4 VDW = 1403.8528 1-4 EEL = -1813.7485 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 380 -1.7623E+04 9.4167E-01 1.9843E+01 HE3 833 BOND = 127.7311 ANGLE = 1263.4516 DIHED = 1407.8176 VDWAALS = -255.0913 EEL = -19756.6178 HBOND = 0.0000 1-4 VDW = 1403.8528 1-4 EEL = -1813.7485 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 385 -1.7650E+04 9.4175E-01 1.9843E+01 HE3 833 BOND = 127.7306 ANGLE = 1263.4509 DIHED = 1407.8195 VDWAALS = -255.0910 EEL = -19783.6844 HBOND = 0.0000 1-4 VDW = 1403.8527 1-4 EEL = -1813.7487 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 390 -1.7614E+04 9.4170E-01 1.9843E+01 HE3 833 BOND = 127.7305 ANGLE = 1263.4506 DIHED = 1407.8201 VDWAALS = -255.0933 EEL = -19747.7987 HBOND = 0.0000 1-4 VDW = 1403.8527 1-4 EEL = -1813.7487 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 395 -1.7653E+04 9.4192E-01 1.9843E+01 HE3 833 BOND = 127.7300 ANGLE = 1263.4498 DIHED = 1407.8220 VDWAALS = -255.0936 EEL = -19786.7653 HBOND = 0.0000 1-4 VDW = 1403.8526 1-4 EEL = -1813.7489 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -1.7634E+04 9.4170E-01 1.9843E+01 HE3 833 BOND = 127.7297 ANGLE = 1263.4493 DIHED = 1407.8233 VDWAALS = -255.0945 EEL = -19768.3153 HBOND = 0.0000 1-4 VDW = 1403.8526 1-4 EEL = -1813.7490 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 405 -1.7642E+04 9.4167E-01 1.9843E+01 HE3 833 BOND = 127.7296 ANGLE = 1263.4491 DIHED = 1407.8238 VDWAALS = -255.0951 EEL = -19775.8339 HBOND = 0.0000 1-4 VDW = 1403.8526 1-4 EEL = -1813.7491 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 410 -1.7597E+04 9.4172E-01 1.9843E+01 HE3 833 BOND = 127.7291 ANGLE = 1263.4483 DIHED = 1407.8258 VDWAALS = -255.0979 EEL = -19730.8432 HBOND = 0.0000 1-4 VDW = 1403.8525 1-4 EEL = -1813.7493 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 415 -1.7578E+04 9.4177E-01 1.9843E+01 HE3 833 BOND = 127.7288 ANGLE = 1263.4479 DIHED = 1407.8268 VDWAALS = -255.1004 EEL = -19712.3332 HBOND = 0.0000 1-4 VDW = 1403.8524 1-4 EEL = -1813.7494 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 420 -1.7594E+04 9.4175E-01 1.9843E+01 HE3 833 BOND = 127.7287 ANGLE = 1263.4477 DIHED = 1407.8273 VDWAALS = -255.0996 EEL = -19727.8618 HBOND = 0.0000 1-4 VDW = 1403.8524 1-4 EEL = -1813.7494 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 425 -1.7586E+04 9.4170E-01 1.9843E+01 HE3 833 BOND = 127.7282 ANGLE = 1263.4467 DIHED = 1407.8296 VDWAALS = -255.1019 EEL = -19720.1230 HBOND = 0.0000 1-4 VDW = 1403.8523 1-4 EEL = -1813.7496 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 430 -1.7630E+04 9.4158E-01 1.9843E+01 HE3 833 BOND = 127.7280 ANGLE = 1263.4463 DIHED = 1407.8306 VDWAALS = -255.1009 EEL = -19763.8638 HBOND = 0.0000 1-4 VDW = 1403.8523 1-4 EEL = -1813.7497 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 435 -1.7638E+04 9.4189E-01 1.9843E+01 HE3 833 BOND = 127.7278 ANGLE = 1263.4460 DIHED = 1407.8314 VDWAALS = -255.1013 EEL = -19772.0932 HBOND = 0.0000 1-4 VDW = 1403.8522 1-4 EEL = -1813.7498 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 440 -1.7616E+04 9.4157E-01 1.9843E+01 HE3 833 BOND = 127.7275 ANGLE = 1263.4455 DIHED = 1407.8327 VDWAALS = -255.1027 EEL = -19750.1086 HBOND = 0.0000 1-4 VDW = 1403.8522 1-4 EEL = -1813.7499 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 445 -1.7580E+04 9.4162E-01 1.9842E+01 HE3 833 BOND = 127.7272 ANGLE = 1263.4451 DIHED = 1407.8336 VDWAALS = -255.1042 EEL = -19713.6613 HBOND = 0.0000 1-4 VDW = 1403.8521 1-4 EEL = -1813.7500 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -1.7583E+04 9.4174E-01 1.9842E+01 HE3 833 BOND = 127.7271 ANGLE = 1263.4448 DIHED = 1407.8342 VDWAALS = -255.1052 EEL = -19717.2524 HBOND = 0.0000 1-4 VDW = 1403.8521 1-4 EEL = -1813.7501 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 455 -1.7599E+04 9.4157E-01 1.9842E+01 HE3 833 BOND = 127.7268 ANGLE = 1263.4443 DIHED = 1407.8355 VDWAALS = -255.1058 EEL = -19732.5710 HBOND = 0.0000 1-4 VDW = 1403.8520 1-4 EEL = -1813.7502 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 460 -1.7624E+04 9.4168E-01 1.9842E+01 HE3 833 BOND = 127.7265 ANGLE = 1263.4438 DIHED = 1407.8368 VDWAALS = -255.1058 EEL = -19757.6262 HBOND = 0.0000 1-4 VDW = 1403.8520 1-4 EEL = -1813.7503 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 465 -1.7621E+04 9.4158E-01 1.9842E+01 HE3 833 BOND = 127.7262 ANGLE = 1263.4434 DIHED = 1407.8378 VDWAALS = -255.1068 EEL = -19754.8314 HBOND = 0.0000 1-4 VDW = 1403.8519 1-4 EEL = -1813.7504 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 470 -1.7597E+04 9.4165E-01 1.9842E+01 HE3 833 BOND = 127.7261 ANGLE = 1263.4431 DIHED = 1407.8385 VDWAALS = -255.1085 EEL = -19730.7012 HBOND = 0.0000 1-4 VDW = 1403.8519 1-4 EEL = -1813.7505 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 475 -1.7650E+04 9.4158E-01 1.9842E+01 HE3 833 BOND = 127.7258 ANGLE = 1263.4427 DIHED = 1407.8395 VDWAALS = -255.1069 EEL = -19784.4674 HBOND = 0.0000 1-4 VDW = 1403.8519 1-4 EEL = -1813.7506 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 480 -1.7617E+04 9.4153E-01 1.9842E+01 HE3 833 BOND = 127.7256 ANGLE = 1263.4422 DIHED = 1407.8406 VDWAALS = -255.1090 EEL = -19751.2272 HBOND = 0.0000 1-4 VDW = 1403.8518 1-4 EEL = -1813.7507 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 485 -1.7606E+04 9.4163E-01 1.9842E+01 HE3 833 BOND = 127.7253 ANGLE = 1263.4417 DIHED = 1407.8418 VDWAALS = -255.1106 EEL = -19739.5432 HBOND = 0.0000 1-4 VDW = 1403.8518 1-4 EEL = -1813.7508 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 490 -1.7642E+04 9.4153E-01 1.9842E+01 HE3 833 BOND = 127.7252 ANGLE = 1263.4415 DIHED = 1407.8423 VDWAALS = -255.1097 EEL = -19776.0558 HBOND = 0.0000 1-4 VDW = 1403.8517 1-4 EEL = -1813.7508 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 495 -1.7638E+04 9.4160E-01 1.9842E+01 HE3 833 BOND = 127.7249 ANGLE = 1263.4410 DIHED = 1407.8435 VDWAALS = -255.1105 EEL = -19771.6290 HBOND = 0.0000 1-4 VDW = 1403.8517 1-4 EEL = -1813.7509 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -1.7613E+04 9.4153E-01 1.9842E+01 HE3 833 BOND = 127.7248 ANGLE = 1263.4409 DIHED = 1407.8439 VDWAALS = -255.1116 EEL = -19747.2461 HBOND = 0.0000 1-4 VDW = 1403.8517 1-4 EEL = -1813.7510 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 505 -1.7637E+04 9.4155E-01 1.9842E+01 HE3 833 BOND = 127.7243 ANGLE = 1263.4400 DIHED = 1407.8459 VDWAALS = -255.1132 EEL = -19771.0460 HBOND = 0.0000 1-4 VDW = 1403.8516 1-4 EEL = -1813.7512 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 510 -1.7654E+04 9.4179E-01 1.9842E+01 HE3 833 BOND = 127.7241 ANGLE = 1263.4396 DIHED = 1407.8469 VDWAALS = -255.1122 EEL = -19788.3436 HBOND = 0.0000 1-4 VDW = 1403.8515 1-4 EEL = -1813.7513 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 515 -1.7642E+04 9.4161E-01 1.9842E+01 HE3 833 BOND = 127.7236 ANGLE = 1263.4388 DIHED = 1407.8490 VDWAALS = -255.1149 EEL = -19775.9093 HBOND = 0.0000 1-4 VDW = 1403.8515 1-4 EEL = -1813.7515 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 520 -1.7630E+04 9.4147E-01 1.9842E+01 HE3 833 BOND = 127.7234 ANGLE = 1263.4385 DIHED = 1407.8496 VDWAALS = -255.1162 EEL = -19764.2866 HBOND = 0.0000 1-4 VDW = 1403.8514 1-4 EEL = -1813.7515 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 525 -1.7626E+04 9.4187E-01 1.9842E+01 HE3 833 BOND = 127.7232 ANGLE = 1263.4382 DIHED = 1407.8505 VDWAALS = -255.1165 EEL = -19760.1813 HBOND = 0.0000 1-4 VDW = 1403.8514 1-4 EEL = -1813.7516 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 530 -1.7638E+04 9.4150E-01 1.9841E+01 HE3 833 BOND = 127.7222 ANGLE = 1263.4365 DIHED = 1407.8545 VDWAALS = -255.1195 EEL = -19771.5813 HBOND = 0.0000 1-4 VDW = 1403.8512 1-4 EEL = -1813.7520 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 535 -1.7610E+04 9.4163E-01 1.9841E+01 HE3 833 BOND = 127.7218 ANGLE = 1263.4358 DIHED = 1407.8563 VDWAALS = -255.1223 EEL = -19743.8271 HBOND = 0.0000 1-4 VDW = 1403.8511 1-4 EEL = -1813.7522 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 540 -1.7608E+04 9.4156E-01 1.9841E+01 HE3 833 BOND = 127.7214 ANGLE = 1263.4352 DIHED = 1407.8578 VDWAALS = -255.1232 EEL = -19741.5114 HBOND = 0.0000 1-4 VDW = 1403.8511 1-4 EEL = -1813.7523 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 545 -1.7627E+04 9.4142E-01 1.9841E+01 HE3 833 BOND = 127.7213 ANGLE = 1263.4348 DIHED = 1407.8586 VDWAALS = -255.1232 EEL = -19760.7578 HBOND = 0.0000 1-4 VDW = 1403.8510 1-4 EEL = -1813.7524 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -1.7628E+04 9.4168E-01 1.9841E+01 HE3 833 BOND = 127.7211 ANGLE = 1263.4346 DIHED = 1407.8592 VDWAALS = -255.1237 EEL = -19762.3657 HBOND = 0.0000 1-4 VDW = 1403.8510 1-4 EEL = -1813.7524 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 555 -1.7630E+04 9.4147E-01 1.9841E+01 HE3 833 BOND = 127.7209 ANGLE = 1263.4342 DIHED = 1407.8603 VDWAALS = -255.1232 EEL = -19764.2441 HBOND = 0.0000 1-4 VDW = 1403.8510 1-4 EEL = -1813.7525 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 560 -1.7613E+04 9.4142E-01 1.9841E+01 HE3 833 BOND = 127.7208 ANGLE = 1263.4340 DIHED = 1407.8607 VDWAALS = -255.1254 EEL = -19747.2802 HBOND = 0.0000 1-4 VDW = 1403.8509 1-4 EEL = -1813.7526 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 565 -1.7633E+04 9.4140E-01 1.9841E+01 HE3 833 BOND = 127.7204 ANGLE = 1263.4333 DIHED = 1407.8624 VDWAALS = -255.1262 EEL = -19767.2743 HBOND = 0.0000 1-4 VDW = 1403.8509 1-4 EEL = -1813.7527 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 570 -1.7631E+04 9.4160E-01 1.9841E+01 HE3 833 BOND = 127.7202 ANGLE = 1263.4330 DIHED = 1407.8632 VDWAALS = -255.1264 EEL = -19764.9570 HBOND = 0.0000 1-4 VDW = 1403.8508 1-4 EEL = -1813.7528 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 575 -1.7627E+04 9.4146E-01 1.9841E+01 HE3 833 BOND = 127.7196 ANGLE = 1263.4320 DIHED = 1407.8657 VDWAALS = -255.1278 EEL = -19760.8328 HBOND = 0.0000 1-4 VDW = 1403.8507 1-4 EEL = -1813.7530 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 580 -1.7593E+04 9.4146E-01 1.9841E+01 HE3 833 BOND = 127.7194 ANGLE = 1263.4317 DIHED = 1407.8664 VDWAALS = -255.1306 EEL = -19727.1178 HBOND = 0.0000 1-4 VDW = 1403.8507 1-4 EEL = -1813.7531 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 585 -1.7622E+04 9.4143E-01 1.9841E+01 HE3 833 BOND = 127.7192 ANGLE = 1263.4313 DIHED = 1407.8673 VDWAALS = -255.1295 EEL = -19755.8333 HBOND = 0.0000 1-4 VDW = 1403.8506 1-4 EEL = -1813.7532 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 590 -1.7635E+04 9.4149E-01 1.9841E+01 HE3 833 BOND = 127.7189 ANGLE = 1263.4307 DIHED = 1407.8687 VDWAALS = -255.1312 EEL = -19768.9455 HBOND = 0.0000 1-4 VDW = 1403.8506 1-4 EEL = -1813.7533 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 595 -1.7613E+04 9.4135E-01 1.9841E+01 HE3 833 BOND = 127.7184 ANGLE = 1263.4299 DIHED = 1407.8707 VDWAALS = -255.1333 EEL = -19746.9329 HBOND = 0.0000 1-4 VDW = 1403.8505 1-4 EEL = -1813.7535 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -1.7616E+04 9.4143E-01 1.9840E+01 HE3 833 BOND = 127.7182 ANGLE = 1263.4295 DIHED = 1407.8716 VDWAALS = -255.1339 EEL = -19750.4131 HBOND = 0.0000 1-4 VDW = 1403.8505 1-4 EEL = -1813.7536 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 605 -1.7632E+04 9.4135E-01 1.9840E+01 HE3 833 BOND = 127.7180 ANGLE = 1263.4293 DIHED = 1407.8723 VDWAALS = -255.1340 EEL = -19766.3697 HBOND = 0.0000 1-4 VDW = 1403.8504 1-4 EEL = -1813.7537 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 610 -1.7625E+04 9.4146E-01 1.9840E+01 HE3 833 BOND = 127.7179 ANGLE = 1263.4290 DIHED = 1407.8728 VDWAALS = -255.1343 EEL = -19758.6757 HBOND = 0.0000 1-4 VDW = 1403.8504 1-4 EEL = -1813.7537 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 615 -1.7631E+04 9.4146E-01 1.9840E+01 HE3 833 BOND = 127.7176 ANGLE = 1263.4285 DIHED = 1407.8740 VDWAALS = -255.1354 EEL = -19765.1160 HBOND = 0.0000 1-4 VDW = 1403.8504 1-4 EEL = -1813.7538 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 620 -1.7597E+04 9.4145E-01 1.9840E+01 HE3 833 BOND = 127.7175 ANGLE = 1263.4284 DIHED = 1407.8745 VDWAALS = -255.1377 EEL = -19730.9927 HBOND = 0.0000 1-4 VDW = 1403.8503 1-4 EEL = -1813.7539 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 625 -1.7619E+04 9.4131E-01 1.9840E+01 HE3 833 BOND = 127.7169 ANGLE = 1263.4274 DIHED = 1407.8768 VDWAALS = -255.1382 EEL = -19753.3774 HBOND = 0.0000 1-4 VDW = 1403.8502 1-4 EEL = -1813.7541 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 630 -1.7610E+04 9.4135E-01 1.9840E+01 HE3 833 BOND = 127.7165 ANGLE = 1263.4267 DIHED = 1407.8785 VDWAALS = -255.1395 EEL = -19743.5367 HBOND = 0.0000 1-4 VDW = 1403.8502 1-4 EEL = -1813.7542 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 635 -1.7623E+04 9.4130E-01 1.9840E+01 HE3 833 BOND = 127.7165 ANGLE = 1263.4266 DIHED = 1407.8788 VDWAALS = -255.1391 EEL = -19757.0250 HBOND = 0.0000 1-4 VDW = 1403.8501 1-4 EEL = -1813.7543 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 640 -1.7653E+04 9.4131E-01 1.9840E+01 HE3 833 BOND = 127.7160 ANGLE = 1263.4259 DIHED = 1407.8805 VDWAALS = -255.1399 EEL = -19786.5716 HBOND = 0.0000 1-4 VDW = 1403.8501 1-4 EEL = -1813.7544 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 645 -1.7603E+04 9.4141E-01 1.9840E+01 HE3 833 BOND = 127.7159 ANGLE = 1263.4256 DIHED = 1407.8813 VDWAALS = -255.1419 EEL = -19737.4055 HBOND = 0.0000 1-4 VDW = 1403.8500 1-4 EEL = -1813.7545 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -1.7634E+04 9.4128E-01 1.9840E+01 HE3 833 BOND = 127.7157 ANGLE = 1263.4253 DIHED = 1407.8820 VDWAALS = -255.1417 EEL = -19767.7800 HBOND = 0.0000 1-4 VDW = 1403.8500 1-4 EEL = -1813.7546 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 655 -1.7614E+04 9.4130E-01 1.9840E+01 HE3 833 BOND = 127.7154 ANGLE = 1263.4248 DIHED = 1407.8832 VDWAALS = -255.1426 EEL = -19748.3836 HBOND = 0.0000 1-4 VDW = 1403.8500 1-4 EEL = -1813.7547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 660 -1.7610E+04 9.4138E-01 1.9840E+01 HE3 833 BOND = 127.7151 ANGLE = 1263.4243 DIHED = 1407.8843 VDWAALS = -255.1447 EEL = -19744.3729 HBOND = 0.0000 1-4 VDW = 1403.8499 1-4 EEL = -1813.7548 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 665 -1.7639E+04 9.4175E-01 1.9840E+01 HE3 833 BOND = 127.7149 ANGLE = 1263.4240 DIHED = 1407.8851 VDWAALS = -255.1429 EEL = -19773.1561 HBOND = 0.0000 1-4 VDW = 1403.8499 1-4 EEL = -1813.7549 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 670 -1.7622E+04 9.4130E-01 1.9840E+01 HE3 833 BOND = 127.7146 ANGLE = 1263.4234 DIHED = 1407.8866 VDWAALS = -255.1455 EEL = -19755.8038 HBOND = 0.0000 1-4 VDW = 1403.8498 1-4 EEL = -1813.7550 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 675 -1.7605E+04 9.4137E-01 1.9840E+01 HE3 833 BOND = 127.7145 ANGLE = 1263.4232 DIHED = 1407.8872 VDWAALS = -255.1470 EEL = -19739.4066 HBOND = 0.0000 1-4 VDW = 1403.8498 1-4 EEL = -1813.7551 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 680 -1.7618E+04 9.4163E-01 1.9840E+01 HE3 833 BOND = 127.7143 ANGLE = 1263.4229 DIHED = 1407.8879 VDWAALS = -255.1467 EEL = -19752.3630 HBOND = 0.0000 1-4 VDW = 1403.8497 1-4 EEL = -1813.7551 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 685 -1.7590E+04 9.4126E-01 1.9840E+01 HE3 833 BOND = 127.7141 ANGLE = 1263.4226 DIHED = 1407.8886 VDWAALS = -255.1482 EEL = -19723.9694 HBOND = 0.0000 1-4 VDW = 1403.8497 1-4 EEL = -1813.7552 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 690 -1.7626E+04 9.4137E-01 1.9840E+01 HE3 833 BOND = 127.7139 ANGLE = 1263.4222 DIHED = 1407.8896 VDWAALS = -255.1483 EEL = -19759.8520 HBOND = 0.0000 1-4 VDW = 1403.8497 1-4 EEL = -1813.7553 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 695 -1.7615E+04 9.4142E-01 1.9839E+01 HE3 833 BOND = 127.7136 ANGLE = 1263.4218 DIHED = 1407.8906 VDWAALS = -255.1485 EEL = -19749.2918 HBOND = 0.0000 1-4 VDW = 1403.8496 1-4 EEL = -1813.7554 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -1.7621E+04 9.4127E-01 1.9839E+01 HE3 833 BOND = 127.7134 ANGLE = 1263.4213 DIHED = 1407.8917 VDWAALS = -255.1494 EEL = -19755.3440 HBOND = 0.0000 1-4 VDW = 1403.8496 1-4 EEL = -1813.7555 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 705 -1.7641E+04 9.4176E-01 1.9839E+01 HE3 833 BOND = 127.7131 ANGLE = 1263.4209 DIHED = 1407.8926 VDWAALS = -255.1499 EEL = -19774.5978 HBOND = 0.0000 1-4 VDW = 1403.8495 1-4 EEL = -1813.7556 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 710 -1.7597E+04 9.4126E-01 1.9839E+01 HE3 833 BOND = 127.7128 ANGLE = 1263.4204 DIHED = 1407.8939 VDWAALS = -255.1519 EEL = -19730.9481 HBOND = 0.0000 1-4 VDW = 1403.8495 1-4 EEL = -1813.7557 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 715 -1.7629E+04 9.4131E-01 1.9839E+01 HE3 833 BOND = 127.7126 ANGLE = 1263.4200 DIHED = 1407.8949 VDWAALS = -255.1516 EEL = -19762.5609 HBOND = 0.0000 1-4 VDW = 1403.8494 1-4 EEL = -1813.7558 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 720 -1.7599E+04 9.4130E-01 1.9839E+01 HE3 833 BOND = 127.7123 ANGLE = 1263.4195 DIHED = 1407.8961 VDWAALS = -255.1541 EEL = -19733.0745 HBOND = 0.0000 1-4 VDW = 1403.8494 1-4 EEL = -1813.7559 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 725 -1.7643E+04 9.4139E-01 1.9839E+01 HE3 833 BOND = 127.7122 ANGLE = 1263.4193 DIHED = 1407.8965 VDWAALS = -255.1527 EEL = -19776.6409 HBOND = 0.0000 1-4 VDW = 1403.8494 1-4 EEL = -1813.7560 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 730 -1.7635E+04 9.4123E-01 1.9839E+01 HE3 833 BOND = 127.7120 ANGLE = 1263.4189 DIHED = 1407.8975 VDWAALS = -255.1540 EEL = -19768.5038 HBOND = 0.0000 1-4 VDW = 1403.8493 1-4 EEL = -1813.7560 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 735 -1.7643E+04 9.4120E-01 1.9839E+01 HE3 833 BOND = 127.7119 ANGLE = 1263.4188 DIHED = 1407.8979 VDWAALS = -255.1543 EEL = -19777.1927 HBOND = 0.0000 1-4 VDW = 1403.8493 1-4 EEL = -1813.7561 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 740 -1.7607E+04 9.4125E-01 1.9839E+01 HE3 833 BOND = 127.7116 ANGLE = 1263.4183 DIHED = 1407.8991 VDWAALS = -255.1553 EEL = -19740.9775 HBOND = 0.0000 1-4 VDW = 1403.8493 1-4 EEL = -1813.7562 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 745 -1.7638E+04 9.4128E-01 1.9839E+01 HE3 833 BOND = 127.7115 ANGLE = 1263.4181 DIHED = 1407.8995 VDWAALS = -255.1545 EEL = -19772.3078 HBOND = 0.0000 1-4 VDW = 1403.8492 1-4 EEL = -1813.7562 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -1.7612E+04 9.4118E-01 1.9839E+01 HE3 833 BOND = 127.7112 ANGLE = 1263.4176 DIHED = 1407.9007 VDWAALS = -255.1565 EEL = -19746.2526 HBOND = 0.0000 1-4 VDW = 1403.8492 1-4 EEL = -1813.7563 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 755 -1.7657E+04 9.4123E-01 1.9839E+01 HE3 833 BOND = 127.7112 ANGLE = 1263.4175 DIHED = 1407.9010 VDWAALS = -255.1566 EEL = -19790.7881 HBOND = 0.0000 1-4 VDW = 1403.8492 1-4 EEL = -1813.7564 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 760 -1.7622E+04 9.4120E-01 1.9839E+01 HE3 833 BOND = 127.7107 ANGLE = 1263.4168 DIHED = 1407.9027 VDWAALS = -255.1581 EEL = -19756.3694 HBOND = 0.0000 1-4 VDW = 1403.8491 1-4 EEL = -1813.7565 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 765 -1.7611E+04 9.4118E-01 1.9839E+01 HE3 833 BOND = 127.7106 ANGLE = 1263.4166 DIHED = 1407.9033 VDWAALS = -255.1593 EEL = -19744.5569 HBOND = 0.0000 1-4 VDW = 1403.8491 1-4 EEL = -1813.7566 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 770 -1.7638E+04 9.4122E-01 1.9839E+01 HE3 833 BOND = 127.7104 ANGLE = 1263.4162 DIHED = 1407.9042 VDWAALS = -255.1581 EEL = -19771.4909 HBOND = 0.0000 1-4 VDW = 1403.8490 1-4 EEL = -1813.7567 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 775 -1.7611E+04 9.4144E-01 1.9839E+01 HE3 833 BOND = 127.7102 ANGLE = 1263.4159 DIHED = 1407.9049 VDWAALS = -255.1612 EEL = -19745.2920 HBOND = 0.0000 1-4 VDW = 1403.8490 1-4 EEL = -1813.7567 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 780 -1.7613E+04 9.4138E-01 1.9839E+01 HE3 833 BOND = 127.7099 ANGLE = 1263.4154 DIHED = 1407.9061 VDWAALS = -255.1615 EEL = -19746.5374 HBOND = 0.0000 1-4 VDW = 1403.8490 1-4 EEL = -1813.7569 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 785 -1.7609E+04 9.4115E-01 1.9839E+01 HE3 833 BOND = 127.7098 ANGLE = 1263.4152 DIHED = 1407.9066 VDWAALS = -255.1613 EEL = -19743.0729 HBOND = 0.0000 1-4 VDW = 1403.8489 1-4 EEL = -1813.7569 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 790 -1.7603E+04 9.4122E-01 1.9839E+01 HE3 833 BOND = 127.7095 ANGLE = 1263.4147 DIHED = 1407.9080 VDWAALS = -255.1642 EEL = -19736.8446 HBOND = 0.0000 1-4 VDW = 1403.8489 1-4 EEL = -1813.7570 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 795 -1.7643E+04 9.4151E-01 1.9839E+01 HE3 833 BOND = 127.7093 ANGLE = 1263.4143 DIHED = 1407.9088 VDWAALS = -255.1631 EEL = -19776.6558 HBOND = 0.0000 1-4 VDW = 1403.8488 1-4 EEL = -1813.7571 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -1.7606E+04 9.4115E-01 1.9838E+01 HE3 833 BOND = 127.7090 ANGLE = 1263.4138 DIHED = 1407.9101 VDWAALS = -255.1648 EEL = -19740.3943 HBOND = 0.0000 1-4 VDW = 1403.8488 1-4 EEL = -1813.7572 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 805 -1.7605E+04 9.4142E-01 1.9838E+01 HE3 833 BOND = 127.7088 ANGLE = 1263.4135 DIHED = 1407.9109 VDWAALS = -255.1648 EEL = -19739.2886 HBOND = 0.0000 1-4 VDW = 1403.8487 1-4 EEL = -1813.7573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 810 -1.7606E+04 9.4125E-01 1.9838E+01 HE3 833 BOND = 127.7085 ANGLE = 1263.4129 DIHED = 1407.9123 VDWAALS = -255.1663 EEL = -19739.7746 HBOND = 0.0000 1-4 VDW = 1403.8487 1-4 EEL = -1813.7574 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 815 -1.7629E+04 9.4113E-01 1.9838E+01 HE3 833 BOND = 127.7084 ANGLE = 1263.4127 DIHED = 1407.9127 VDWAALS = -255.1661 EEL = -19762.6182 HBOND = 0.0000 1-4 VDW = 1403.8487 1-4 EEL = -1813.7575 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 820 -1.7619E+04 9.4118E-01 1.9838E+01 HE3 833 BOND = 127.7078 ANGLE = 1263.4118 DIHED = 1407.9151 VDWAALS = -255.1686 EEL = -19752.6035 HBOND = 0.0000 1-4 VDW = 1403.8486 1-4 EEL = -1813.7577 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 825 -1.7622E+04 9.4109E-01 1.9838E+01 HE3 833 BOND = 127.7075 ANGLE = 1263.4112 DIHED = 1407.9165 VDWAALS = -255.1696 EEL = -19756.2015 HBOND = 0.0000 1-4 VDW = 1403.8485 1-4 EEL = -1813.7578 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 830 -1.7625E+04 9.4119E-01 1.9838E+01 HE3 833 BOND = 127.7072 ANGLE = 1263.4108 DIHED = 1407.9175 VDWAALS = -255.1698 EEL = -19758.9928 HBOND = 0.0000 1-4 VDW = 1403.8485 1-4 EEL = -1813.7579 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 835 -1.7617E+04 9.4124E-01 1.9838E+01 HE3 833 BOND = 127.7071 ANGLE = 1263.4106 DIHED = 1407.9179 VDWAALS = -255.1701 EEL = -19750.7241 HBOND = 0.0000 1-4 VDW = 1403.8484 1-4 EEL = -1813.7580 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 840 -1.7629E+04 9.4114E-01 1.9838E+01 HE3 833 BOND = 127.7069 ANGLE = 1263.4103 DIHED = 1407.9187 VDWAALS = -255.1703 EEL = -19763.1746 HBOND = 0.0000 1-4 VDW = 1403.8484 1-4 EEL = -1813.7581 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 845 -1.7598E+04 9.4108E-01 1.9838E+01 HE3 833 BOND = 127.7068 ANGLE = 1263.4101 DIHED = 1407.9191 VDWAALS = -255.1723 EEL = -19731.5625 HBOND = 0.0000 1-4 VDW = 1403.8484 1-4 EEL = -1813.7581 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -1.7616E+04 9.4117E-01 1.9838E+01 HE3 833 BOND = 127.7066 ANGLE = 1263.4097 DIHED = 1407.9201 VDWAALS = -255.1729 EEL = -19749.5457 HBOND = 0.0000 1-4 VDW = 1403.8483 1-4 EEL = -1813.7582 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 855 -1.7596E+04 9.4106E-01 1.9838E+01 HE3 833 BOND = 127.7065 ANGLE = 1263.4096 DIHED = 1407.9204 VDWAALS = -255.1728 EEL = -19730.4115 HBOND = 0.0000 1-4 VDW = 1403.8483 1-4 EEL = -1813.7582 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 860 -1.7622E+04 9.4108E-01 1.9838E+01 HE3 833 BOND = 127.7063 ANGLE = 1263.4092 DIHED = 1407.9213 VDWAALS = -255.1723 EEL = -19755.8176 HBOND = 0.0000 1-4 VDW = 1403.8483 1-4 EEL = -1813.7583 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 865 -1.7618E+04 9.4127E-01 1.9838E+01 HE3 833 BOND = 127.7061 ANGLE = 1263.4089 DIHED = 1407.9221 VDWAALS = -255.1736 EEL = -19751.8691 HBOND = 0.0000 1-4 VDW = 1403.8483 1-4 EEL = -1813.7584 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 870 -1.7621E+04 9.4111E-01 1.9838E+01 HE3 833 BOND = 127.7058 ANGLE = 1263.4084 DIHED = 1407.9233 VDWAALS = -255.1750 EEL = -19754.8706 HBOND = 0.0000 1-4 VDW = 1403.8482 1-4 EEL = -1813.7585 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 875 -1.7625E+04 9.4108E-01 1.9838E+01 HE3 833 BOND = 127.7056 ANGLE = 1263.4079 DIHED = 1407.9244 VDWAALS = -255.1755 EEL = -19759.2840 HBOND = 0.0000 1-4 VDW = 1403.8481 1-4 EEL = -1813.7586 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 880 -1.7615E+04 9.4116E-01 1.9838E+01 HE3 833 BOND = 127.7053 ANGLE = 1263.4074 DIHED = 1407.9256 VDWAALS = -255.1771 EEL = -19748.9598 HBOND = 0.0000 1-4 VDW = 1403.8481 1-4 EEL = -1813.7587 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 885 -1.7614E+04 9.4107E-01 1.9838E+01 HE3 833 BOND = 127.7051 ANGLE = 1263.4072 DIHED = 1407.9263 VDWAALS = -255.1775 EEL = -19747.9227 HBOND = 0.0000 1-4 VDW = 1403.8481 1-4 EEL = -1813.7588 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 890 -1.7643E+04 9.4101E-01 1.9838E+01 HE3 833 BOND = 127.7050 ANGLE = 1263.4069 DIHED = 1407.9270 VDWAALS = -255.1773 EEL = -19776.9635 HBOND = 0.0000 1-4 VDW = 1403.8480 1-4 EEL = -1813.7588 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 895 -1.7588E+04 9.4111E-01 1.9838E+01 HE3 833 BOND = 127.7049 ANGLE = 1263.4067 DIHED = 1407.9274 VDWAALS = -255.1794 EEL = -19722.1031 HBOND = 0.0000 1-4 VDW = 1403.8480 1-4 EEL = -1813.7589 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -1.7605E+04 9.4112E-01 1.9838E+01 HE3 833 BOND = 127.7047 ANGLE = 1263.4064 DIHED = 1407.9282 VDWAALS = -255.1788 EEL = -19739.0939 HBOND = 0.0000 1-4 VDW = 1403.8480 1-4 EEL = -1813.7589 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 905 -1.7586E+04 9.4113E-01 1.9837E+01 HE3 833 BOND = 127.7044 ANGLE = 1263.4059 DIHED = 1407.9293 VDWAALS = -255.1804 EEL = -19720.3622 HBOND = 0.0000 1-4 VDW = 1403.8479 1-4 EEL = -1813.7591 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 910 -1.7603E+04 9.4105E-01 1.9837E+01 HE3 833 BOND = 127.7043 ANGLE = 1263.4057 DIHED = 1407.9298 VDWAALS = -255.1807 EEL = -19737.0404 HBOND = 0.0000 1-4 VDW = 1403.8479 1-4 EEL = -1813.7591 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 915 -1.7595E+04 9.4101E-01 1.9837E+01 HE3 833 BOND = 127.7039 ANGLE = 1263.4050 DIHED = 1407.9315 VDWAALS = -255.1821 EEL = -19728.7213 HBOND = 0.0000 1-4 VDW = 1403.8478 1-4 EEL = -1813.7593 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 920 -1.7606E+04 9.4099E-01 1.9837E+01 HE3 833 BOND = 127.7038 ANGLE = 1263.4049 DIHED = 1407.9319 VDWAALS = -255.1819 EEL = -19740.1302 HBOND = 0.0000 1-4 VDW = 1403.8478 1-4 EEL = -1813.7593 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 925 -1.7640E+04 9.4103E-01 1.9837E+01 HE3 833 BOND = 127.7034 ANGLE = 1263.4041 DIHED = 1407.9337 VDWAALS = -255.1821 EEL = -19773.9705 HBOND = 0.0000 1-4 VDW = 1403.8477 1-4 EEL = -1813.7595 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 930 -1.7633E+04 9.4105E-01 1.9837E+01 HE3 833 BOND = 127.7032 ANGLE = 1263.4039 DIHED = 1407.9343 VDWAALS = -255.1830 EEL = -19767.2943 HBOND = 0.0000 1-4 VDW = 1403.8477 1-4 EEL = -1813.7595 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 935 -1.7626E+04 9.4103E-01 1.9837E+01 HE3 833 BOND = 127.7030 ANGLE = 1263.4034 DIHED = 1407.9354 VDWAALS = -255.1841 EEL = -19759.6817 HBOND = 0.0000 1-4 VDW = 1403.8477 1-4 EEL = -1813.7596 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 940 -1.7573E+04 9.4107E-01 1.9837E+01 HE3 833 BOND = 127.7028 ANGLE = 1263.4032 DIHED = 1407.9360 VDWAALS = -255.1861 EEL = -19706.7069 HBOND = 0.0000 1-4 VDW = 1403.8476 1-4 EEL = -1813.7597 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 945 -1.7566E+04 9.4112E-01 1.9837E+01 HE3 833 BOND = 127.7026 ANGLE = 1263.4028 DIHED = 1407.9371 VDWAALS = -255.1876 EEL = -19699.8404 HBOND = 0.0000 1-4 VDW = 1403.8476 1-4 EEL = -1813.7598 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -1.7599E+04 9.4113E-01 1.9837E+01 HE3 833 BOND = 127.7025 ANGLE = 1263.4026 DIHED = 1407.9374 VDWAALS = -255.1862 EEL = -19732.5418 HBOND = 0.0000 1-4 VDW = 1403.8476 1-4 EEL = -1813.7598 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 955 -1.7599E+04 9.4110E-01 1.9837E+01 HE3 833 BOND = 127.7022 ANGLE = 1263.4021 DIHED = 1407.9386 VDWAALS = -255.1872 EEL = -19733.0445 HBOND = 0.0000 1-4 VDW = 1403.8475 1-4 EEL = -1813.7599 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 960 -1.7602E+04 9.4111E-01 1.9837E+01 HE3 833 BOND = 127.7021 ANGLE = 1263.4020 DIHED = 1407.9390 VDWAALS = -255.1874 EEL = -19736.1334 HBOND = 0.0000 1-4 VDW = 1403.8475 1-4 EEL = -1813.7600 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 965 -1.7621E+04 9.4101E-01 1.9837E+01 HE3 833 BOND = 127.7019 ANGLE = 1263.4016 DIHED = 1407.9398 VDWAALS = -255.1874 EEL = -19755.2314 HBOND = 0.0000 1-4 VDW = 1403.8475 1-4 EEL = -1813.7600 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 970 -1.7602E+04 9.4103E-01 1.9837E+01 HE3 833 BOND = 127.7018 ANGLE = 1263.4015 DIHED = 1407.9403 VDWAALS = -255.1885 EEL = -19736.1044 HBOND = 0.0000 1-4 VDW = 1403.8475 1-4 EEL = -1813.7601 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 975 -1.7576E+04 9.4106E-01 1.9837E+01 HE3 833 BOND = 127.7016 ANGLE = 1263.4011 DIHED = 1407.9411 VDWAALS = -255.1898 EEL = -19710.3552 HBOND = 0.0000 1-4 VDW = 1403.8474 1-4 EEL = -1813.7602 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 980 -1.7641E+04 9.4132E-01 1.9837E+01 HE3 833 BOND = 127.7014 ANGLE = 1263.4008 DIHED = 1407.9419 VDWAALS = -255.1886 EEL = -19774.5444 HBOND = 0.0000 1-4 VDW = 1403.8474 1-4 EEL = -1813.7602 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 985 -1.7635E+04 9.4096E-01 1.9837E+01 HE3 833 BOND = 127.7010 ANGLE = 1263.4002 DIHED = 1407.9434 VDWAALS = -255.1897 EEL = -19768.9517 HBOND = 0.0000 1-4 VDW = 1403.8473 1-4 EEL = -1813.7604 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 990 -1.7626E+04 9.4130E-01 1.9837E+01 HE3 833 BOND = 127.7009 ANGLE = 1263.3998 DIHED = 1407.9442 VDWAALS = -255.1906 EEL = -19760.3974 HBOND = 0.0000 1-4 VDW = 1403.8473 1-4 EEL = -1813.7605 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 995 -1.7619E+04 9.4118E-01 1.9837E+01 HE3 833 BOND = 127.7007 ANGLE = 1263.3995 DIHED = 1407.9450 VDWAALS = -255.1920 EEL = -19752.9132 HBOND = 0.0000 1-4 VDW = 1403.8473 1-4 EEL = -1813.7605 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -1.7650E+04 9.4104E-01 1.9837E+01 HE3 833 BOND = 127.7006 ANGLE = 1263.3993 DIHED = 1407.9454 VDWAALS = -255.1906 EEL = -19783.4923 HBOND = 0.0000 1-4 VDW = 1403.8472 1-4 EEL = -1813.7606 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1005 -1.7626E+04 9.4099E-01 1.9837E+01 HE3 833 BOND = 127.7002 ANGLE = 1263.3987 DIHED = 1407.9469 VDWAALS = -255.1935 EEL = -19760.3133 HBOND = 0.0000 1-4 VDW = 1403.8472 1-4 EEL = -1813.7607 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1010 -1.7627E+04 9.4101E-01 1.9836E+01 HE3 833 BOND = 127.7000 ANGLE = 1263.3984 DIHED = 1407.9478 VDWAALS = -255.1933 EEL = -19761.3747 HBOND = 0.0000 1-4 VDW = 1403.8471 1-4 EEL = -1813.7608 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1015 -1.7620E+04 9.4126E-01 1.9836E+01 HE3 833 BOND = 127.6998 ANGLE = 1263.3980 DIHED = 1407.9486 VDWAALS = -255.1948 EEL = -19754.1028 HBOND = 0.0000 1-4 VDW = 1403.8471 1-4 EEL = -1813.7609 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1020 -1.7637E+04 9.4094E-01 1.9836E+01 HE3 833 BOND = 127.6996 ANGLE = 1263.3976 DIHED = 1407.9497 VDWAALS = -255.1946 EEL = -19771.2105 HBOND = 0.0000 1-4 VDW = 1403.8470 1-4 EEL = -1813.7610 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1025 -1.7644E+04 9.4091E-01 1.9836E+01 HE3 833 BOND = 127.6995 ANGLE = 1263.3975 DIHED = 1407.9500 VDWAALS = -255.1962 EEL = -19778.0653 HBOND = 0.0000 1-4 VDW = 1403.8470 1-4 EEL = -1813.7610 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1030 -1.7635E+04 9.4106E-01 1.9836E+01 HE3 833 BOND = 127.6992 ANGLE = 1263.3970 DIHED = 1407.9512 VDWAALS = -255.1961 EEL = -19768.8417 HBOND = 0.0000 1-4 VDW = 1403.8470 1-4 EEL = -1813.7611 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1035 -1.7640E+04 9.4141E-01 1.9836E+01 HE3 833 BOND = 127.6990 ANGLE = 1263.3967 DIHED = 1407.9520 VDWAALS = -255.1962 EEL = -19773.7378 HBOND = 0.0000 1-4 VDW = 1403.8469 1-4 EEL = -1813.7612 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1040 -1.7600E+04 9.4092E-01 1.9836E+01 HE3 833 BOND = 127.6987 ANGLE = 1263.3961 DIHED = 1407.9533 VDWAALS = -255.1988 EEL = -19734.3332 HBOND = 0.0000 1-4 VDW = 1403.8469 1-4 EEL = -1813.7613 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1045 -1.7614E+04 9.4101E-01 1.9836E+01 HE3 833 BOND = 127.6985 ANGLE = 1263.3958 DIHED = 1407.9542 VDWAALS = -255.1992 EEL = -19748.0895 HBOND = 0.0000 1-4 VDW = 1403.8468 1-4 EEL = -1813.7614 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -1.7614E+04 9.4100E-01 1.9836E+01 HE3 833 BOND = 127.6983 ANGLE = 1263.3955 DIHED = 1407.9548 VDWAALS = -255.2000 EEL = -19748.3357 HBOND = 0.0000 1-4 VDW = 1403.8468 1-4 EEL = -1813.7615 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1055 -1.7614E+04 9.4095E-01 1.9836E+01 HE3 833 BOND = 127.6981 ANGLE = 1263.3951 DIHED = 1407.9559 VDWAALS = -255.2012 EEL = -19748.0051 HBOND = 0.0000 1-4 VDW = 1403.8468 1-4 EEL = -1813.7616 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1060 -1.7637E+04 9.4089E-01 1.9836E+01 HE3 833 BOND = 127.6979 ANGLE = 1263.3948 DIHED = 1407.9566 VDWAALS = -255.2008 EEL = -19770.6431 HBOND = 0.0000 1-4 VDW = 1403.8467 1-4 EEL = -1813.7616 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1065 -1.7623E+04 9.4089E-01 1.9836E+01 HE3 833 BOND = 127.6978 ANGLE = 1263.3946 DIHED = 1407.9571 VDWAALS = -255.2012 EEL = -19756.9853 HBOND = 0.0000 1-4 VDW = 1403.8467 1-4 EEL = -1813.7617 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1070 -1.7636E+04 9.4087E-01 1.9836E+01 HE3 833 BOND = 127.6976 ANGLE = 1263.3942 DIHED = 1407.9580 VDWAALS = -255.2018 EEL = -19770.2784 HBOND = 0.0000 1-4 VDW = 1403.8467 1-4 EEL = -1813.7618 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1075 -1.7620E+04 9.4096E-01 1.9836E+01 HE3 833 BOND = 127.6975 ANGLE = 1263.3941 DIHED = 1407.9584 VDWAALS = -255.2021 EEL = -19753.6803 HBOND = 0.0000 1-4 VDW = 1403.8467 1-4 EEL = -1813.7618 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1080 -1.7625E+04 9.4082E-01 1.9836E+01 HE3 833 BOND = 127.6971 ANGLE = 1263.3933 DIHED = 1407.9601 VDWAALS = -255.2036 EEL = -19759.4188 HBOND = 0.0000 1-4 VDW = 1403.8466 1-4 EEL = -1813.7620 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1085 -1.7644E+04 9.4084E-01 1.9836E+01 HE3 833 BOND = 127.6970 ANGLE = 1263.3932 DIHED = 1407.9605 VDWAALS = -255.2033 EEL = -19777.6772 HBOND = 0.0000 1-4 VDW = 1403.8466 1-4 EEL = -1813.7620 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1090 -1.7599E+04 9.4084E-01 1.9836E+01 HE3 833 BOND = 127.6967 ANGLE = 1263.3927 DIHED = 1407.9616 VDWAALS = -255.2060 EEL = -19732.6819 HBOND = 0.0000 1-4 VDW = 1403.8465 1-4 EEL = -1813.7621 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1095 -1.7604E+04 9.4085E-01 1.9836E+01 HE3 833 BOND = 127.6961 ANGLE = 1263.3918 DIHED = 1407.9640 VDWAALS = -255.2078 EEL = -19737.9067 HBOND = 0.0000 1-4 VDW = 1403.8464 1-4 EEL = -1813.7623 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -1.7599E+04 9.4082E-01 1.9836E+01 HE3 833 BOND = 127.6960 ANGLE = 1263.3915 DIHED = 1407.9646 VDWAALS = -255.2078 EEL = -19733.2484 HBOND = 0.0000 1-4 VDW = 1403.8464 1-4 EEL = -1813.7624 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1105 -1.7608E+04 9.4091E-01 1.9836E+01 HE3 833 BOND = 127.6957 ANGLE = 1263.3911 DIHED = 1407.9657 VDWAALS = -255.2085 EEL = -19741.7878 HBOND = 0.0000 1-4 VDW = 1403.8463 1-4 EEL = -1813.7625 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1110 -1.7587E+04 9.4083E-01 1.9835E+01 HE3 833 BOND = 127.6952 ANGLE = 1263.3902 DIHED = 1407.9678 VDWAALS = -255.2102 EEL = -19720.7115 HBOND = 0.0000 1-4 VDW = 1403.8463 1-4 EEL = -1813.7627 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1115 -1.7602E+04 9.4079E-01 1.9835E+01 HE3 833 BOND = 127.6948 ANGLE = 1263.3895 DIHED = 1407.9696 VDWAALS = -255.2117 EEL = -19735.6231 HBOND = 0.0000 1-4 VDW = 1403.8462 1-4 EEL = -1813.7629 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1120 -1.7591E+04 9.4084E-01 1.9835E+01 HE3 833 BOND = 127.6945 ANGLE = 1263.3889 DIHED = 1407.9710 VDWAALS = -255.2143 EEL = -19725.0136 HBOND = 0.0000 1-4 VDW = 1403.8461 1-4 EEL = -1813.7630 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1125 -1.7594E+04 9.4091E-01 1.9835E+01 HE3 833 BOND = 127.6942 ANGLE = 1263.3884 DIHED = 1407.9722 VDWAALS = -255.2142 EEL = -19727.4434 HBOND = 0.0000 1-4 VDW = 1403.8461 1-4 EEL = -1813.7631 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1130 -1.7628E+04 9.4119E-01 1.9835E+01 HE3 833 BOND = 127.6940 ANGLE = 1263.3881 DIHED = 1407.9730 VDWAALS = -255.2147 EEL = -19762.4188 HBOND = 0.0000 1-4 VDW = 1403.8460 1-4 EEL = -1813.7632 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1135 -1.7652E+04 9.4079E-01 1.9835E+01 HE3 833 BOND = 127.6938 ANGLE = 1263.3878 DIHED = 1407.9738 VDWAALS = -255.2141 EEL = -19786.3916 HBOND = 0.0000 1-4 VDW = 1403.8460 1-4 EEL = -1813.7633 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1140 -1.7627E+04 9.4124E-01 1.9835E+01 HE3 833 BOND = 127.6936 ANGLE = 1263.3874 DIHED = 1407.9746 VDWAALS = -255.2151 EEL = -19760.8702 HBOND = 0.0000 1-4 VDW = 1403.8460 1-4 EEL = -1813.7633 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1145 -1.7612E+04 9.4081E-01 1.9835E+01 HE3 833 BOND = 127.6934 ANGLE = 1263.3871 DIHED = 1407.9753 VDWAALS = -255.2161 EEL = -19745.4294 HBOND = 0.0000 1-4 VDW = 1403.8459 1-4 EEL = -1813.7634 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -1.7646E+04 9.4073E-01 1.9835E+01 HE3 833 BOND = 127.6933 ANGLE = 1263.3869 DIHED = 1407.9760 VDWAALS = -255.2161 EEL = -19780.3660 HBOND = 0.0000 1-4 VDW = 1403.8459 1-4 EEL = -1813.7635 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1155 -1.7665E+04 9.4079E-01 1.9835E+01 HE3 833 BOND = 127.6932 ANGLE = 1263.3866 DIHED = 1407.9765 VDWAALS = -255.2153 EEL = -19798.7232 HBOND = 0.0000 1-4 VDW = 1403.8459 1-4 EEL = -1813.7635 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1160 -1.7613E+04 9.4073E-01 1.9835E+01 HE3 833 BOND = 127.6928 ANGLE = 1263.3860 DIHED = 1407.9781 VDWAALS = -255.2178 EEL = -19746.4829 HBOND = 0.0000 1-4 VDW = 1403.8458 1-4 EEL = -1813.7637 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1165 -1.7651E+04 9.4074E-01 1.9835E+01 HE3 833 BOND = 127.6926 ANGLE = 1263.3857 DIHED = 1407.9789 VDWAALS = -255.2178 EEL = -19785.1773 HBOND = 0.0000 1-4 VDW = 1403.8458 1-4 EEL = -1813.7637 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1170 -1.7595E+04 9.4073E-01 1.9835E+01 HE3 833 BOND = 127.6922 ANGLE = 1263.3850 DIHED = 1407.9805 VDWAALS = -255.2209 EEL = -19728.8793 HBOND = 0.0000 1-4 VDW = 1403.8457 1-4 EEL = -1813.7639 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1175 -1.7626E+04 9.4072E-01 1.9835E+01 HE3 833 BOND = 127.6920 ANGLE = 1263.3846 DIHED = 1407.9815 VDWAALS = -255.2206 EEL = -19759.7438 HBOND = 0.0000 1-4 VDW = 1403.8457 1-4 EEL = -1813.7640 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1180 -1.7591E+04 9.4072E-01 1.9835E+01 HE3 833 BOND = 127.6919 ANGLE = 1263.3844 DIHED = 1407.9820 VDWAALS = -255.2222 EEL = -19724.5785 HBOND = 0.0000 1-4 VDW = 1403.8456 1-4 EEL = -1813.7640 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1185 -1.7607E+04 9.4069E-01 1.9835E+01 HE3 833 BOND = 127.6915 ANGLE = 1263.3839 DIHED = 1407.9833 VDWAALS = -255.2228 EEL = -19740.9624 HBOND = 0.0000 1-4 VDW = 1403.8456 1-4 EEL = -1813.7642 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1190 -1.7640E+04 9.4075E-01 1.9835E+01 HE3 833 BOND = 127.6914 ANGLE = 1263.3837 DIHED = 1407.9837 VDWAALS = -255.2217 EEL = -19774.3108 HBOND = 0.0000 1-4 VDW = 1403.8456 1-4 EEL = -1813.7642 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1195 -1.7607E+04 9.4071E-01 1.9835E+01 HE3 833 BOND = 127.6914 ANGLE = 1263.3836 DIHED = 1407.9841 VDWAALS = -255.2239 EEL = -19740.8793 HBOND = 0.0000 1-4 VDW = 1403.8455 1-4 EEL = -1813.7642 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -1.7627E+04 9.4076E-01 1.9834E+01 HE3 833 BOND = 127.6908 ANGLE = 1263.3826 DIHED = 1407.9865 VDWAALS = -255.2251 EEL = -19761.0868 HBOND = 0.0000 1-4 VDW = 1403.8454 1-4 EEL = -1813.7645 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1205 -1.7633E+04 9.4073E-01 1.9834E+01 HE3 833 BOND = 127.6904 ANGLE = 1263.3819 DIHED = 1407.9881 VDWAALS = -255.2252 EEL = -19766.5963 HBOND = 0.0000 1-4 VDW = 1403.8454 1-4 EEL = -1813.7646 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1210 -1.7622E+04 9.4079E-01 1.9834E+01 HE3 833 BOND = 127.6902 ANGLE = 1263.3816 DIHED = 1407.9888 VDWAALS = -255.2259 EEL = -19756.2409 HBOND = 0.0000 1-4 VDW = 1403.8453 1-4 EEL = -1813.7647 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1215 -1.7611E+04 9.4067E-01 1.9834E+01 HE3 833 BOND = 127.6900 ANGLE = 1263.3812 DIHED = 1407.9898 VDWAALS = -255.2278 EEL = -19744.5450 HBOND = 0.0000 1-4 VDW = 1403.8453 1-4 EEL = -1813.7648 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1220 -1.7574E+04 9.4074E-01 1.9834E+01 HE3 833 BOND = 127.6898 ANGLE = 1263.3809 DIHED = 1407.9906 VDWAALS = -255.2292 EEL = -19707.4913 HBOND = 0.0000 1-4 VDW = 1403.8453 1-4 EEL = -1813.7648 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1225 -1.7629E+04 9.4068E-01 1.9834E+01 HE3 833 BOND = 127.6897 ANGLE = 1263.3808 DIHED = 1407.9910 VDWAALS = -255.2275 EEL = -19763.1012 HBOND = 0.0000 1-4 VDW = 1403.8452 1-4 EEL = -1813.7649 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1230 -1.7633E+04 9.4064E-01 1.9834E+01 HE3 833 BOND = 127.6893 ANGLE = 1263.3800 DIHED = 1407.9927 VDWAALS = -255.2294 EEL = -19767.0375 HBOND = 0.0000 1-4 VDW = 1403.8452 1-4 EEL = -1813.7650 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1235 -1.7610E+04 9.4072E-01 1.9834E+01 HE3 833 BOND = 127.6891 ANGLE = 1263.3798 DIHED = 1407.9934 VDWAALS = -255.2312 EEL = -19743.5004 HBOND = 0.0000 1-4 VDW = 1403.8451 1-4 EEL = -1813.7651 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1240 -1.7601E+04 9.4069E-01 1.9834E+01 HE3 833 BOND = 127.6890 ANGLE = 1263.3795 DIHED = 1407.9941 VDWAALS = -255.2325 EEL = -19735.0967 HBOND = 0.0000 1-4 VDW = 1403.8451 1-4 EEL = -1813.7652 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1245 -1.7633E+04 9.4069E-01 1.9834E+01 HE3 833 BOND = 127.6889 ANGLE = 1263.3793 DIHED = 1407.9944 VDWAALS = -255.2308 EEL = -19767.3224 HBOND = 0.0000 1-4 VDW = 1403.8451 1-4 EEL = -1813.7652 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -1.7635E+04 9.4075E-01 1.9834E+01 HE3 833 BOND = 127.6887 ANGLE = 1263.3789 DIHED = 1407.9954 VDWAALS = -255.2311 EEL = -19768.5942 HBOND = 0.0000 1-4 VDW = 1403.8450 1-4 EEL = -1813.7653 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1255 -1.7623E+04 9.4083E-01 1.9834E+01 HE3 833 BOND = 127.6884 ANGLE = 1263.3786 DIHED = 1407.9963 VDWAALS = -255.2324 EEL = -19757.1905 HBOND = 0.0000 1-4 VDW = 1403.8450 1-4 EEL = -1813.7654 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1260 -1.7588E+04 9.4071E-01 1.9834E+01 HE3 833 BOND = 127.6882 ANGLE = 1263.3781 DIHED = 1407.9974 VDWAALS = -255.2345 EEL = -19721.4243 HBOND = 0.0000 1-4 VDW = 1403.8450 1-4 EEL = -1813.7655 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1265 -1.7632E+04 9.4107E-01 1.9834E+01 HE3 833 BOND = 127.6880 ANGLE = 1263.3778 DIHED = 1407.9983 VDWAALS = -255.2344 EEL = -19766.1797 HBOND = 0.0000 1-4 VDW = 1403.8449 1-4 EEL = -1813.7656 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1270 -1.7650E+04 9.4074E-01 1.9834E+01 HE3 833 BOND = 127.6874 ANGLE = 1263.3767 DIHED = 1408.0008 VDWAALS = -255.2346 EEL = -19783.9913 HBOND = 0.0000 1-4 VDW = 1403.8448 1-4 EEL = -1813.7658 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1275 -1.7626E+04 9.4066E-01 1.9834E+01 HE3 833 BOND = 127.6872 ANGLE = 1263.3765 DIHED = 1408.0014 VDWAALS = -255.2372 EEL = -19760.1296 HBOND = 0.0000 1-4 VDW = 1403.8448 1-4 EEL = -1813.7659 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1280 -1.7608E+04 9.4076E-01 1.9834E+01 HE3 833 BOND = 127.6871 ANGLE = 1263.3763 DIHED = 1408.0020 VDWAALS = -255.2380 EEL = -19741.4881 HBOND = 0.0000 1-4 VDW = 1403.8448 1-4 EEL = -1813.7659 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1285 -1.7653E+04 9.4100E-01 1.9834E+01 HE3 833 BOND = 127.6867 ANGLE = 1263.3756 DIHED = 1408.0035 VDWAALS = -255.2374 EEL = -19787.2610 HBOND = 0.0000 1-4 VDW = 1403.8447 1-4 EEL = -1813.7661 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1290 -1.7621E+04 9.4080E-01 1.9833E+01 HE3 833 BOND = 127.6864 ANGLE = 1263.3751 DIHED = 1408.0048 VDWAALS = -255.2397 EEL = -19755.0356 HBOND = 0.0000 1-4 VDW = 1403.8446 1-4 EEL = -1813.7662 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1295 -1.7606E+04 9.4070E-01 1.9833E+01 HE3 833 BOND = 127.6863 ANGLE = 1263.3750 DIHED = 1408.0051 VDWAALS = -255.2407 EEL = -19739.6901 HBOND = 0.0000 1-4 VDW = 1403.8446 1-4 EEL = -1813.7662 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -1.7650E+04 9.4071E-01 1.9833E+01 HE3 833 BOND = 127.6858 ANGLE = 1263.3741 DIHED = 1408.0072 VDWAALS = -255.2404 EEL = -19783.7973 HBOND = 0.0000 1-4 VDW = 1403.8445 1-4 EEL = -1813.7664 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1305 -1.7668E+04 9.4102E-01 1.9833E+01 HE3 833 BOND = 127.6856 ANGLE = 1263.3737 DIHED = 1408.0082 VDWAALS = -255.2401 EEL = -19802.0841 HBOND = 0.0000 1-4 VDW = 1403.8445 1-4 EEL = -1813.7665 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1310 -1.7607E+04 9.4079E-01 1.9833E+01 HE3 833 BOND = 127.6852 ANGLE = 1263.3730 DIHED = 1408.0100 VDWAALS = -255.2451 EEL = -19740.5048 HBOND = 0.0000 1-4 VDW = 1403.8444 1-4 EEL = -1813.7667 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1315 -1.7607E+04 9.4067E-01 1.9833E+01 HE3 833 BOND = 127.6851 ANGLE = 1263.3728 DIHED = 1408.0104 VDWAALS = -255.2444 EEL = -19741.1417 HBOND = 0.0000 1-4 VDW = 1403.8444 1-4 EEL = -1813.7667 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1320 -1.7619E+04 9.4066E-01 1.9833E+01 HE3 833 BOND = 127.6843 ANGLE = 1263.3714 DIHED = 1408.0138 VDWAALS = -255.2468 EEL = -19752.6641 HBOND = 0.0000 1-4 VDW = 1403.8442 1-4 EEL = -1813.7670 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1325 -1.7646E+04 9.4061E-01 1.9833E+01 HE3 833 BOND = 127.6836 ANGLE = 1263.3704 DIHED = 1408.0164 VDWAALS = -255.2482 EEL = -19780.2348 HBOND = 0.0000 1-4 VDW = 1403.8441 1-4 EEL = -1813.7673 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1330 -1.7618E+04 9.4062E-01 1.9833E+01 HE3 833 BOND = 127.6835 ANGLE = 1263.3702 DIHED = 1408.0170 VDWAALS = -255.2493 EEL = -19752.3870 HBOND = 0.0000 1-4 VDW = 1403.8441 1-4 EEL = -1813.7673 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1335 -1.7610E+04 9.4063E-01 1.9833E+01 HE3 833 BOND = 127.6832 ANGLE = 1263.3697 DIHED = 1408.0181 VDWAALS = -255.2509 EEL = -19744.0964 HBOND = 0.0000 1-4 VDW = 1403.8441 1-4 EEL = -1813.7674 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1340 -1.7656E+04 9.4096E-01 1.9833E+01 HE3 833 BOND = 127.6831 ANGLE = 1263.3695 DIHED = 1408.0187 VDWAALS = -255.2490 EEL = -19789.4218 HBOND = 0.0000 1-4 VDW = 1403.8440 1-4 EEL = -1813.7675 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1345 -1.7611E+04 9.4062E-01 1.9833E+01 HE3 833 BOND = 127.6829 ANGLE = 1263.3691 DIHED = 1408.0195 VDWAALS = -255.2515 EEL = -19744.7984 HBOND = 0.0000 1-4 VDW = 1403.8440 1-4 EEL = -1813.7676 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -1.7597E+04 9.4067E-01 1.9833E+01 HE3 833 BOND = 127.6828 ANGLE = 1263.3689 DIHED = 1408.0201 VDWAALS = -255.2527 EEL = -19730.4885 HBOND = 0.0000 1-4 VDW = 1403.8440 1-4 EEL = -1813.7676 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1355 -1.7635E+04 9.4062E-01 1.9833E+01 HE3 833 BOND = 127.6826 ANGLE = 1263.3685 DIHED = 1408.0209 VDWAALS = -255.2515 EEL = -19768.5835 HBOND = 0.0000 1-4 VDW = 1403.8439 1-4 EEL = -1813.7677 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1360 -1.7639E+04 9.4106E-01 1.9833E+01 HE3 833 BOND = 127.6825 ANGLE = 1263.3684 DIHED = 1408.0214 VDWAALS = -255.2518 EEL = -19772.5132 HBOND = 0.0000 1-4 VDW = 1403.8439 1-4 EEL = -1813.7678 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1365 -1.7630E+04 9.4061E-01 1.9833E+01 HE3 833 BOND = 127.6823 ANGLE = 1263.3680 DIHED = 1408.0222 VDWAALS = -255.2530 EEL = -19763.7994 HBOND = 0.0000 1-4 VDW = 1403.8439 1-4 EEL = -1813.7678 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1370 -1.7629E+04 9.4066E-01 1.9832E+01 HE3 833 BOND = 127.6821 ANGLE = 1263.3677 DIHED = 1408.0229 VDWAALS = -255.2540 EEL = -19762.7534 HBOND = 0.0000 1-4 VDW = 1403.8438 1-4 EEL = -1813.7679 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1375 -1.7660E+04 9.4059E-01 1.9832E+01 HE3 833 BOND = 127.6817 ANGLE = 1263.3671 DIHED = 1408.0246 VDWAALS = -255.2542 EEL = -19793.6654 HBOND = 0.0000 1-4 VDW = 1403.8438 1-4 EEL = -1813.7681 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1380 -1.7628E+04 9.4060E-01 1.9832E+01 HE3 833 BOND = 127.6815 ANGLE = 1263.3667 DIHED = 1408.0254 VDWAALS = -255.2559 EEL = -19761.5138 HBOND = 0.0000 1-4 VDW = 1403.8437 1-4 EEL = -1813.7681 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1385 -1.7610E+04 9.4074E-01 1.9832E+01 HE3 833 BOND = 127.6812 ANGLE = 1263.3662 DIHED = 1408.0267 VDWAALS = -255.2577 EEL = -19744.0357 HBOND = 0.0000 1-4 VDW = 1403.8437 1-4 EEL = -1813.7683 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1390 -1.7633E+04 9.4077E-01 1.9832E+01 HE3 833 BOND = 127.6809 ANGLE = 1263.3657 DIHED = 1408.0279 VDWAALS = -255.2582 EEL = -19766.5570 HBOND = 0.0000 1-4 VDW = 1403.8436 1-4 EEL = -1813.7684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1395 -1.7612E+04 9.4055E-01 1.9832E+01 HE3 833 BOND = 127.6808 ANGLE = 1263.3655 DIHED = 1408.0283 VDWAALS = -255.2583 EEL = -19746.3743 HBOND = 0.0000 1-4 VDW = 1403.8436 1-4 EEL = -1813.7684 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -1.7636E+04 9.4060E-01 1.9832E+01 HE3 833 BOND = 127.6805 ANGLE = 1263.3650 DIHED = 1408.0297 VDWAALS = -255.2595 EEL = -19769.5706 HBOND = 0.0000 1-4 VDW = 1403.8436 1-4 EEL = -1813.7685 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1405 -1.7612E+04 9.4056E-01 1.9832E+01 HE3 833 BOND = 127.6803 ANGLE = 1263.3647 DIHED = 1408.0304 VDWAALS = -255.2600 EEL = -19746.2339 HBOND = 0.0000 1-4 VDW = 1403.8435 1-4 EEL = -1813.7686 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1410 -1.7634E+04 9.4061E-01 1.9832E+01 HE3 833 BOND = 127.6802 ANGLE = 1263.3645 DIHED = 1408.0309 VDWAALS = -255.2606 EEL = -19767.7779 HBOND = 0.0000 1-4 VDW = 1403.8435 1-4 EEL = -1813.7687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1415 -1.7617E+04 9.4053E-01 1.9832E+01 HE3 833 BOND = 127.6801 ANGLE = 1263.3643 DIHED = 1408.0314 VDWAALS = -255.2607 EEL = -19751.3791 HBOND = 0.0000 1-4 VDW = 1403.8435 1-4 EEL = -1813.7687 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1420 -1.7629E+04 9.4060E-01 1.9832E+01 HE3 833 BOND = 127.6795 ANGLE = 1263.3633 DIHED = 1408.0337 VDWAALS = -255.2627 EEL = -19762.4773 HBOND = 0.0000 1-4 VDW = 1403.8434 1-4 EEL = -1813.7689 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1425 -1.7632E+04 9.4063E-01 1.9832E+01 HE3 833 BOND = 127.6792 ANGLE = 1263.3628 DIHED = 1408.0349 VDWAALS = -255.2630 EEL = -19766.1566 HBOND = 0.0000 1-4 VDW = 1403.8433 1-4 EEL = -1813.7690 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1430 -1.7652E+04 9.4069E-01 1.9832E+01 HE3 833 BOND = 127.6790 ANGLE = 1263.3625 DIHED = 1408.0357 VDWAALS = -255.2628 EEL = -19786.2325 HBOND = 0.0000 1-4 VDW = 1403.8433 1-4 EEL = -1813.7691 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1435 -1.7613E+04 9.4050E-01 1.9832E+01 HE3 833 BOND = 127.6788 ANGLE = 1263.3621 DIHED = 1408.0367 VDWAALS = -255.2650 EEL = -19746.4693 HBOND = 0.0000 1-4 VDW = 1403.8432 1-4 EEL = -1813.7692 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1440 -1.7619E+04 9.4063E-01 1.9832E+01 HE3 833 BOND = 127.6787 ANGLE = 1263.3619 DIHED = 1408.0373 VDWAALS = -255.2656 EEL = -19753.1213 HBOND = 0.0000 1-4 VDW = 1403.8432 1-4 EEL = -1813.7693 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1445 -1.7627E+04 9.4058E-01 1.9832E+01 HE3 833 BOND = 127.6783 ANGLE = 1263.3613 DIHED = 1408.0386 VDWAALS = -255.2660 EEL = -19760.7687 HBOND = 0.0000 1-4 VDW = 1403.8432 1-4 EEL = -1813.7694 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -1.7623E+04 9.4060E-01 1.9832E+01 HE3 833 BOND = 127.6780 ANGLE = 1263.3608 DIHED = 1408.0400 VDWAALS = -255.2665 EEL = -19756.7749 HBOND = 0.0000 1-4 VDW = 1403.8431 1-4 EEL = -1813.7695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1455 -1.7640E+04 9.4047E-01 1.9832E+01 HE3 833 BOND = 127.6779 ANGLE = 1263.3606 DIHED = 1408.0405 VDWAALS = -255.2674 EEL = -19774.0893 HBOND = 0.0000 1-4 VDW = 1403.8431 1-4 EEL = -1813.7696 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1460 -1.7637E+04 9.4056E-01 1.9832E+01 HE3 833 BOND = 127.6776 ANGLE = 1263.3601 DIHED = 1408.0417 VDWAALS = -255.2691 EEL = -19771.2503 HBOND = 0.0000 1-4 VDW = 1403.8430 1-4 EEL = -1813.7697 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1465 -1.7647E+04 9.4058E-01 1.9831E+01 HE3 833 BOND = 127.6774 ANGLE = 1263.3596 DIHED = 1408.0428 VDWAALS = -255.2686 EEL = -19781.3592 HBOND = 0.0000 1-4 VDW = 1403.8430 1-4 EEL = -1813.7698 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1470 -1.7610E+04 9.4044E-01 1.9831E+01 HE3 833 BOND = 127.6770 ANGLE = 1263.3590 DIHED = 1408.0444 VDWAALS = -255.2710 EEL = -19743.8104 HBOND = 0.0000 1-4 VDW = 1403.8429 1-4 EEL = -1813.7699 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1475 -1.7619E+04 9.4042E-01 1.9831E+01 HE3 833 BOND = 127.6768 ANGLE = 1263.3587 DIHED = 1408.0451 VDWAALS = -255.2717 EEL = -19753.1028 HBOND = 0.0000 1-4 VDW = 1403.8429 1-4 EEL = -1813.7700 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1480 -1.7588E+04 9.4043E-01 1.9831E+01 HE3 833 BOND = 127.6766 ANGLE = 1263.3583 DIHED = 1408.0460 VDWAALS = -255.2730 EEL = -19722.3799 HBOND = 0.0000 1-4 VDW = 1403.8428 1-4 EEL = -1813.7701 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1485 -1.7628E+04 9.4040E-01 1.9831E+01 HE3 833 BOND = 127.6765 ANGLE = 1263.3582 DIHED = 1408.0464 VDWAALS = -255.2732 EEL = -19761.4587 HBOND = 0.0000 1-4 VDW = 1403.8428 1-4 EEL = -1813.7701 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1490 -1.7621E+04 9.4053E-01 1.9831E+01 HE3 833 BOND = 127.6762 ANGLE = 1263.3577 DIHED = 1408.0475 VDWAALS = -255.2738 EEL = -19754.7941 HBOND = 0.0000 1-4 VDW = 1403.8428 1-4 EEL = -1813.7702 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1495 -1.7645E+04 9.4047E-01 1.9831E+01 HE3 833 BOND = 127.6761 ANGLE = 1263.3576 DIHED = 1408.0478 VDWAALS = -255.2728 EEL = -19778.4078 HBOND = 0.0000 1-4 VDW = 1403.8428 1-4 EEL = -1813.7703 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -1.7650E+04 9.4047E-01 1.9831E+01 HE3 833 BOND = 127.6757 ANGLE = 1263.3569 DIHED = 1408.0495 VDWAALS = -255.2743 EEL = -19784.0909 HBOND = 0.0000 1-4 VDW = 1403.8427 1-4 EEL = -1813.7704 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1505 -1.7612E+04 9.4076E-01 1.9831E+01 HE3 833 BOND = 127.6755 ANGLE = 1263.3565 DIHED = 1408.0505 VDWAALS = -255.2761 EEL = -19745.9410 HBOND = 0.0000 1-4 VDW = 1403.8426 1-4 EEL = -1813.7705 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1510 -1.7642E+04 9.4042E-01 1.9831E+01 HE3 833 BOND = 127.6753 ANGLE = 1263.3562 DIHED = 1408.0513 VDWAALS = -255.2758 EEL = -19776.0468 HBOND = 0.0000 1-4 VDW = 1403.8426 1-4 EEL = -1813.7706 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1515 -1.7654E+04 9.4091E-01 1.9831E+01 HE3 833 BOND = 127.6751 ANGLE = 1263.3559 DIHED = 1408.0521 VDWAALS = -255.2767 EEL = -19787.6130 HBOND = 0.0000 1-4 VDW = 1403.8426 1-4 EEL = -1813.7707 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1520 -1.7645E+04 9.4037E-01 1.9831E+01 HE3 833 BOND = 127.6747 ANGLE = 1263.3551 DIHED = 1408.0539 VDWAALS = -255.2780 EEL = -19779.3385 HBOND = 0.0000 1-4 VDW = 1403.8425 1-4 EEL = -1813.7708 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1525 -1.7647E+04 9.4042E-01 1.9831E+01 HE3 833 BOND = 127.6746 ANGLE = 1263.3550 DIHED = 1408.0542 VDWAALS = -255.2788 EEL = -19781.2095 HBOND = 0.0000 1-4 VDW = 1403.8425 1-4 EEL = -1813.7709 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1530 -1.7635E+04 9.4038E-01 1.9831E+01 HE3 833 BOND = 127.6743 ANGLE = 1263.3545 DIHED = 1408.0554 VDWAALS = -255.2788 EEL = -19768.8700 HBOND = 0.0000 1-4 VDW = 1403.8424 1-4 EEL = -1813.7710 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1535 -1.7626E+04 9.4036E-01 1.9831E+01 HE3 833 BOND = 127.6743 ANGLE = 1263.3544 DIHED = 1408.0557 VDWAALS = -255.2800 EEL = -19759.9167 HBOND = 0.0000 1-4 VDW = 1403.8424 1-4 EEL = -1813.7710 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1540 -1.7591E+04 9.4041E-01 1.9831E+01 HE3 833 BOND = 127.6737 ANGLE = 1263.3533 DIHED = 1408.0583 VDWAALS = -255.2826 EEL = -19725.3185 HBOND = 0.0000 1-4 VDW = 1403.8423 1-4 EEL = -1813.7713 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1545 -1.7625E+04 9.4043E-01 1.9831E+01 HE3 833 BOND = 127.6736 ANGLE = 1263.3532 DIHED = 1408.0587 VDWAALS = -255.2823 EEL = -19758.5200 HBOND = 0.0000 1-4 VDW = 1403.8423 1-4 EEL = -1813.7713 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -1.7671E+04 9.4060E-01 1.9830E+01 HE3 833 BOND = 127.6731 ANGLE = 1263.3524 DIHED = 1408.0606 VDWAALS = -255.2817 EEL = -19805.0066 HBOND = 0.0000 1-4 VDW = 1403.8422 1-4 EEL = -1813.7715 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1555 -1.7651E+04 9.4051E-01 1.9830E+01 HE3 833 BOND = 127.6728 ANGLE = 1263.3519 DIHED = 1408.0619 VDWAALS = -255.2835 EEL = -19785.3311 HBOND = 0.0000 1-4 VDW = 1403.8421 1-4 EEL = -1813.7716 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1560 -1.7656E+04 9.4041E-01 1.9830E+01 HE3 833 BOND = 127.6727 ANGLE = 1263.3517 DIHED = 1408.0624 VDWAALS = -255.2841 EEL = -19789.8286 HBOND = 0.0000 1-4 VDW = 1403.8421 1-4 EEL = -1813.7716 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1565 -1.7645E+04 9.4054E-01 1.9830E+01 HE3 833 BOND = 127.6724 ANGLE = 1263.3511 DIHED = 1408.0637 VDWAALS = -255.2857 EEL = -19778.7694 HBOND = 0.0000 1-4 VDW = 1403.8421 1-4 EEL = -1813.7718 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1570 -1.7621E+04 9.4035E-01 1.9830E+01 HE3 833 BOND = 127.6720 ANGLE = 1263.3505 DIHED = 1408.0652 VDWAALS = -255.2875 EEL = -19754.5869 HBOND = 0.0000 1-4 VDW = 1403.8420 1-4 EEL = -1813.7719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1575 -1.7617E+04 9.4043E-01 1.9830E+01 HE3 833 BOND = 127.6719 ANGLE = 1263.3503 DIHED = 1408.0656 VDWAALS = -255.2880 EEL = -19751.0721 HBOND = 0.0000 1-4 VDW = 1403.8420 1-4 EEL = -1813.7720 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1580 -1.7603E+04 9.4027E-01 1.9830E+01 HE3 833 BOND = 127.6715 ANGLE = 1263.3497 DIHED = 1408.0673 VDWAALS = -255.2894 EEL = -19736.6617 HBOND = 0.0000 1-4 VDW = 1403.8419 1-4 EEL = -1813.7721 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1585 -1.7645E+04 9.4027E-01 1.9830E+01 HE3 833 BOND = 127.6714 ANGLE = 1263.3495 DIHED = 1408.0676 VDWAALS = -255.2888 EEL = -19778.6341 HBOND = 0.0000 1-4 VDW = 1403.8419 1-4 EEL = -1813.7721 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1590 -1.7631E+04 9.4044E-01 1.9830E+01 HE3 833 BOND = 127.6710 ANGLE = 1263.3488 DIHED = 1408.0693 VDWAALS = -255.2908 EEL = -19764.4355 HBOND = 0.0000 1-4 VDW = 1403.8418 1-4 EEL = -1813.7723 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1595 -1.7620E+04 9.4041E-01 1.9830E+01 HE3 833 BOND = 127.6708 ANGLE = 1263.3484 DIHED = 1408.0704 VDWAALS = -255.2917 EEL = -19753.4308 HBOND = 0.0000 1-4 VDW = 1403.8418 1-4 EEL = -1813.7724 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -1.7654E+04 9.4047E-01 1.9830E+01 HE3 833 BOND = 127.6707 ANGLE = 1263.3482 DIHED = 1408.0708 VDWAALS = -255.2904 EEL = -19788.1297 HBOND = 0.0000 1-4 VDW = 1403.8418 1-4 EEL = -1813.7724 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1605 -1.7647E+04 9.4083E-01 1.9830E+01 HE3 833 BOND = 127.6705 ANGLE = 1263.3479 DIHED = 1408.0716 VDWAALS = -255.2921 EEL = -19780.5198 HBOND = 0.0000 1-4 VDW = 1403.8417 1-4 EEL = -1813.7725 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1610 -1.7643E+04 9.4026E-01 1.9830E+01 HE3 833 BOND = 127.6700 ANGLE = 1263.3472 DIHED = 1408.0734 VDWAALS = -255.2935 EEL = -19776.6761 HBOND = 0.0000 1-4 VDW = 1403.8416 1-4 EEL = -1813.7727 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1615 -1.7623E+04 9.4028E-01 1.9830E+01 HE3 833 BOND = 127.6699 ANGLE = 1263.3469 DIHED = 1408.0741 VDWAALS = -255.2941 EEL = -19756.3702 HBOND = 0.0000 1-4 VDW = 1403.8416 1-4 EEL = -1813.7728 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1620 -1.7614E+04 9.4031E-01 1.9830E+01 HE3 833 BOND = 127.6696 ANGLE = 1263.3465 DIHED = 1408.0751 VDWAALS = -255.2949 EEL = -19747.8093 HBOND = 0.0000 1-4 VDW = 1403.8416 1-4 EEL = -1813.7729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1625 -1.7633E+04 9.4025E-01 1.9830E+01 HE3 833 BOND = 127.6694 ANGLE = 1263.3460 DIHED = 1408.0762 VDWAALS = -255.2951 EEL = -19766.8494 HBOND = 0.0000 1-4 VDW = 1403.8415 1-4 EEL = -1813.7730 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1630 -1.7592E+04 9.4023E-01 1.9830E+01 HE3 833 BOND = 127.6692 ANGLE = 1263.3458 DIHED = 1408.0767 VDWAALS = -255.2974 EEL = -19725.9696 HBOND = 0.0000 1-4 VDW = 1403.8415 1-4 EEL = -1813.7730 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1635 -1.7641E+04 9.4022E-01 1.9830E+01 HE3 833 BOND = 127.6689 ANGLE = 1263.3453 DIHED = 1408.0781 VDWAALS = -255.2972 EEL = -19774.4090 HBOND = 0.0000 1-4 VDW = 1403.8414 1-4 EEL = -1813.7731 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1640 -1.7644E+04 9.4020E-01 1.9830E+01 HE3 833 BOND = 127.6687 ANGLE = 1263.3448 DIHED = 1408.0791 VDWAALS = -255.2980 EEL = -19777.9392 HBOND = 0.0000 1-4 VDW = 1403.8414 1-4 EEL = -1813.7732 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1645 -1.7632E+04 9.4021E-01 1.9829E+01 HE3 833 BOND = 127.6686 ANGLE = 1263.3447 DIHED = 1408.0796 VDWAALS = -255.2989 EEL = -19766.3150 HBOND = 0.0000 1-4 VDW = 1403.8414 1-4 EEL = -1813.7733 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -1.7631E+04 9.4020E-01 1.9829E+01 HE3 833 BOND = 127.6683 ANGLE = 1263.3442 DIHED = 1408.0806 VDWAALS = -255.2997 EEL = -19764.8598 HBOND = 0.0000 1-4 VDW = 1403.8413 1-4 EEL = -1813.7734 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1655 -1.7633E+04 9.4029E-01 1.9829E+01 HE3 833 BOND = 127.6682 ANGLE = 1263.3440 DIHED = 1408.0812 VDWAALS = -255.2998 EEL = -19766.9836 HBOND = 0.0000 1-4 VDW = 1403.8413 1-4 EEL = -1813.7734 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1660 -1.7629E+04 9.4019E-01 1.9829E+01 HE3 833 BOND = 127.6678 ANGLE = 1263.3433 DIHED = 1408.0828 VDWAALS = -255.3010 EEL = -19762.4223 HBOND = 0.0000 1-4 VDW = 1403.8412 1-4 EEL = -1813.7736 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1665 -1.7623E+04 9.4036E-01 1.9829E+01 HE3 833 BOND = 127.6673 ANGLE = 1263.3425 DIHED = 1408.0849 VDWAALS = -255.3035 EEL = -19757.2733 HBOND = 0.0000 1-4 VDW = 1403.8411 1-4 EEL = -1813.7738 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1670 -1.7622E+04 9.4016E-01 1.9829E+01 HE3 833 BOND = 127.6671 ANGLE = 1263.3422 DIHED = 1408.0855 VDWAALS = -255.3036 EEL = -19755.8849 HBOND = 0.0000 1-4 VDW = 1403.8411 1-4 EEL = -1813.7738 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1675 -1.7608E+04 9.4023E-01 1.9829E+01 HE3 833 BOND = 127.6669 ANGLE = 1263.3418 DIHED = 1408.0865 VDWAALS = -255.3043 EEL = -19741.6571 HBOND = 0.0000 1-4 VDW = 1403.8411 1-4 EEL = -1813.7739 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1680 -1.7606E+04 9.4034E-01 1.9829E+01 HE3 833 BOND = 127.6668 ANGLE = 1263.3416 DIHED = 1408.0871 VDWAALS = -255.3055 EEL = -19739.5542 HBOND = 0.0000 1-4 VDW = 1403.8410 1-4 EEL = -1813.7740 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1685 -1.7625E+04 9.4042E-01 1.9829E+01 HE3 833 BOND = 127.6666 ANGLE = 1263.3413 DIHED = 1408.0878 VDWAALS = -255.3051 EEL = -19759.0928 HBOND = 0.0000 1-4 VDW = 1403.8410 1-4 EEL = -1813.7741 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1690 -1.7627E+04 9.4027E-01 1.9829E+01 HE3 833 BOND = 127.6665 ANGLE = 1263.3411 DIHED = 1408.0883 VDWAALS = -255.3053 EEL = -19760.5753 HBOND = 0.0000 1-4 VDW = 1403.8410 1-4 EEL = -1813.7741 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1695 -1.7619E+04 9.4017E-01 1.9829E+01 HE3 833 BOND = 127.6663 ANGLE = 1263.3408 DIHED = 1408.0891 VDWAALS = -255.3060 EEL = -19753.3399 HBOND = 0.0000 1-4 VDW = 1403.8410 1-4 EEL = -1813.7742 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -1.7635E+04 9.4055E-01 1.9829E+01 HE3 833 BOND = 127.6661 ANGLE = 1263.3405 DIHED = 1408.0899 VDWAALS = -255.3068 EEL = -19768.4102 HBOND = 0.0000 1-4 VDW = 1403.8409 1-4 EEL = -1813.7743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1705 -1.7594E+04 9.4022E-01 1.9829E+01 HE3 833 BOND = 127.6653 ANGLE = 1263.3391 DIHED = 1408.0933 VDWAALS = -255.3109 EEL = -19728.0982 HBOND = 0.0000 1-4 VDW = 1403.8408 1-4 EEL = -1813.7746 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1710 -1.7600E+04 9.4019E-01 1.9829E+01 HE3 833 BOND = 127.6650 ANGLE = 1263.3386 DIHED = 1408.0946 VDWAALS = -255.3114 EEL = -19733.8148 HBOND = 0.0000 1-4 VDW = 1403.8407 1-4 EEL = -1813.7747 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1715 -1.7655E+04 9.4012E-01 1.9829E+01 HE3 833 BOND = 127.6649 ANGLE = 1263.3384 DIHED = 1408.0951 VDWAALS = -255.3106 EEL = -19788.6189 HBOND = 0.0000 1-4 VDW = 1403.8407 1-4 EEL = -1813.7748 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1720 -1.7624E+04 9.4014E-01 1.9829E+01 HE3 833 BOND = 127.6646 ANGLE = 1263.3379 DIHED = 1408.0962 VDWAALS = -255.3117 EEL = -19758.2793 HBOND = 0.0000 1-4 VDW = 1403.8406 1-4 EEL = -1813.7749 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1725 -1.7609E+04 9.4011E-01 1.9829E+01 HE3 833 BOND = 127.6645 ANGLE = 1263.3377 DIHED = 1408.0966 VDWAALS = -255.3131 EEL = -19743.2290 HBOND = 0.0000 1-4 VDW = 1403.8406 1-4 EEL = -1813.7749 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1730 -1.7623E+04 9.4017E-01 1.9828E+01 HE3 833 BOND = 127.6641 ANGLE = 1263.3370 DIHED = 1408.0985 VDWAALS = -255.3134 EEL = -19757.1674 HBOND = 0.0000 1-4 VDW = 1403.8405 1-4 EEL = -1813.7751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1735 -1.7650E+04 9.4013E-01 1.9828E+01 HE3 833 BOND = 127.6639 ANGLE = 1263.3368 DIHED = 1408.0989 VDWAALS = -255.3129 EEL = -19783.9615 HBOND = 0.0000 1-4 VDW = 1403.8405 1-4 EEL = -1813.7751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1740 -1.7631E+04 9.4011E-01 1.9828E+01 HE3 833 BOND = 127.6636 ANGLE = 1263.3362 DIHED = 1408.1003 VDWAALS = -255.3149 EEL = -19764.7838 HBOND = 0.0000 1-4 VDW = 1403.8405 1-4 EEL = -1813.7753 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1745 -1.7635E+04 9.4014E-01 1.9828E+01 HE3 833 BOND = 127.6635 ANGLE = 1263.3361 DIHED = 1408.1007 VDWAALS = -255.3159 EEL = -19768.6964 HBOND = 0.0000 1-4 VDW = 1403.8404 1-4 EEL = -1813.7753 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -1.7629E+04 9.4025E-01 1.9828E+01 HE3 833 BOND = 127.6632 ANGLE = 1263.3355 DIHED = 1408.1022 VDWAALS = -255.3174 EEL = -19763.2463 HBOND = 0.0000 1-4 VDW = 1403.8404 1-4 EEL = -1813.7754 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1755 -1.7627E+04 9.4070E-01 1.9828E+01 HE3 833 BOND = 127.6630 ANGLE = 1263.3352 DIHED = 1408.1029 VDWAALS = -255.3171 EEL = -19760.8727 HBOND = 0.0000 1-4 VDW = 1403.8403 1-4 EEL = -1813.7755 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1760 -1.7618E+04 9.4007E-01 1.9828E+01 HE3 833 BOND = 127.6627 ANGLE = 1263.3346 DIHED = 1408.1043 VDWAALS = -255.3179 EEL = -19751.7116 HBOND = 0.0000 1-4 VDW = 1403.8403 1-4 EEL = -1813.7756 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1765 -1.7653E+04 9.4018E-01 1.9828E+01 HE3 833 BOND = 127.6625 ANGLE = 1263.3343 DIHED = 1408.1050 VDWAALS = -255.3179 EEL = -19786.5954 HBOND = 0.0000 1-4 VDW = 1403.8403 1-4 EEL = -1813.7757 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1770 -1.7642E+04 9.4068E-01 1.9828E+01 HE3 833 BOND = 127.6623 ANGLE = 1263.3340 DIHED = 1408.1058 VDWAALS = -255.3192 EEL = -19775.6128 HBOND = 0.0000 1-4 VDW = 1403.8402 1-4 EEL = -1813.7758 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1775 -1.7654E+04 9.4012E-01 1.9828E+01 HE3 833 BOND = 127.6618 ANGLE = 1263.3331 DIHED = 1408.1080 VDWAALS = -255.3209 EEL = -19787.6684 HBOND = 0.0000 1-4 VDW = 1403.8401 1-4 EEL = -1813.7760 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1780 -1.7661E+04 9.4024E-01 1.9828E+01 HE3 833 BOND = 127.6616 ANGLE = 1263.3328 DIHED = 1408.1088 VDWAALS = -255.3212 EEL = -19795.0299 HBOND = 0.0000 1-4 VDW = 1403.8401 1-4 EEL = -1813.7761 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1785 -1.7620E+04 9.4018E-01 1.9828E+01 HE3 833 BOND = 127.6615 ANGLE = 1263.3326 DIHED = 1408.1092 VDWAALS = -255.3228 EEL = -19754.1633 HBOND = 0.0000 1-4 VDW = 1403.8401 1-4 EEL = -1813.7761 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1790 -1.7625E+04 9.4011E-01 1.9828E+01 HE3 833 BOND = 127.6608 ANGLE = 1263.3315 DIHED = 1408.1120 VDWAALS = -255.3241 EEL = -19758.9545 HBOND = 0.0000 1-4 VDW = 1403.8400 1-4 EEL = -1813.7764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1795 -1.7655E+04 9.4009E-01 1.9828E+01 HE3 833 BOND = 127.6606 ANGLE = 1263.3311 DIHED = 1408.1129 VDWAALS = -255.3240 EEL = -19789.0463 HBOND = 0.0000 1-4 VDW = 1403.8399 1-4 EEL = -1813.7764 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -1.7614E+04 9.4007E-01 1.9828E+01 HE3 833 BOND = 127.6605 ANGLE = 1263.3308 DIHED = 1408.1136 VDWAALS = -255.3265 EEL = -19747.4987 HBOND = 0.0000 1-4 VDW = 1403.8399 1-4 EEL = -1813.7765 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1805 -1.7625E+04 9.4017E-01 1.9828E+01 HE3 833 BOND = 127.6603 ANGLE = 1263.3306 DIHED = 1408.1141 VDWAALS = -255.3252 EEL = -19758.4824 HBOND = 0.0000 1-4 VDW = 1403.8399 1-4 EEL = -1813.7766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1810 -1.7644E+04 9.4012E-01 1.9828E+01 HE3 833 BOND = 127.6600 ANGLE = 1263.3301 DIHED = 1408.1155 VDWAALS = -255.3269 EEL = -19777.4898 HBOND = 0.0000 1-4 VDW = 1403.8398 1-4 EEL = -1813.7767 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1815 -1.7611E+04 9.4014E-01 1.9827E+01 HE3 833 BOND = 127.6595 ANGLE = 1263.3292 DIHED = 1408.1176 VDWAALS = -255.3302 EEL = -19744.9514 HBOND = 0.0000 1-4 VDW = 1403.8397 1-4 EEL = -1813.7769 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1820 -1.7648E+04 9.4006E-01 1.9827E+01 HE3 833 BOND = 127.6593 ANGLE = 1263.3289 DIHED = 1408.1182 VDWAALS = -255.3288 EEL = -19781.4072 HBOND = 0.0000 1-4 VDW = 1403.8397 1-4 EEL = -1813.7770 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1825 -1.7642E+04 9.4043E-01 1.9827E+01 HE3 833 BOND = 127.6591 ANGLE = 1263.3286 DIHED = 1408.1191 VDWAALS = -255.3296 EEL = -19776.3075 HBOND = 0.0000 1-4 VDW = 1403.8396 1-4 EEL = -1813.7770 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1830 -1.7660E+04 9.3998E-01 1.9827E+01 HE3 833 BOND = 127.6587 ANGLE = 1263.3278 DIHED = 1408.1209 VDWAALS = -255.3305 EEL = -19794.2575 HBOND = 0.0000 1-4 VDW = 1403.8396 1-4 EEL = -1813.7772 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1835 -1.7664E+04 9.4013E-01 1.9827E+01 HE3 833 BOND = 127.6585 ANGLE = 1263.3275 DIHED = 1408.1217 VDWAALS = -255.3298 EEL = -19798.1847 HBOND = 0.0000 1-4 VDW = 1403.8395 1-4 EEL = -1813.7773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1840 -1.7682E+04 9.4039E-01 1.9827E+01 HE3 833 BOND = 127.6584 ANGLE = 1263.3273 DIHED = 1408.1222 VDWAALS = -255.3309 EEL = -19816.2593 HBOND = 0.0000 1-4 VDW = 1403.8395 1-4 EEL = -1813.7773 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1845 -1.7613E+04 9.3997E-01 1.9827E+01 HE3 833 BOND = 127.6582 ANGLE = 1263.3270 DIHED = 1408.1229 VDWAALS = -255.3339 EEL = -19747.0035 HBOND = 0.0000 1-4 VDW = 1403.8395 1-4 EEL = -1813.7774 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -1.7623E+04 9.3996E-01 1.9827E+01 HE3 833 BOND = 127.6578 ANGLE = 1263.3264 DIHED = 1408.1245 VDWAALS = -255.3344 EEL = -19756.6950 HBOND = 0.0000 1-4 VDW = 1403.8394 1-4 EEL = -1813.7775 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1855 -1.7652E+04 9.3996E-01 1.9827E+01 HE3 833 BOND = 127.6577 ANGLE = 1263.3262 DIHED = 1408.1250 VDWAALS = -255.3337 EEL = -19785.8840 HBOND = 0.0000 1-4 VDW = 1403.8394 1-4 EEL = -1813.7776 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1860 -1.7636E+04 9.3998E-01 1.9827E+01 HE3 833 BOND = 127.6573 ANGLE = 1263.3255 DIHED = 1408.1267 VDWAALS = -255.3357 EEL = -19769.7517 HBOND = 0.0000 1-4 VDW = 1403.8393 1-4 EEL = -1813.7778 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1865 -1.7643E+04 9.3993E-01 1.9827E+01 HE3 833 BOND = 127.6571 ANGLE = 1263.3252 DIHED = 1408.1275 VDWAALS = -255.3362 EEL = -19776.7934 HBOND = 0.0000 1-4 VDW = 1403.8393 1-4 EEL = -1813.7778 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1870 -1.7624E+04 9.4047E-01 1.9827E+01 HE3 833 BOND = 127.6570 ANGLE = 1263.3249 DIHED = 1408.1283 VDWAALS = -255.3378 EEL = -19757.5879 HBOND = 0.0000 1-4 VDW = 1403.8392 1-4 EEL = -1813.7779 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1875 -1.7637E+04 9.3999E-01 1.9827E+01 HE3 833 BOND = 127.6568 ANGLE = 1263.3246 DIHED = 1408.1290 VDWAALS = -255.3374 EEL = -19770.6742 HBOND = 0.0000 1-4 VDW = 1403.8392 1-4 EEL = -1813.7780 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1880 -1.7646E+04 9.4005E-01 1.9827E+01 HE3 833 BOND = 127.6566 ANGLE = 1263.3243 DIHED = 1408.1297 VDWAALS = -255.3381 EEL = -19779.3519 HBOND = 0.0000 1-4 VDW = 1403.8392 1-4 EEL = -1813.7780 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1885 -1.7622E+04 9.3991E-01 1.9827E+01 HE3 833 BOND = 127.6565 ANGLE = 1263.3241 DIHED = 1408.1301 VDWAALS = -255.3390 EEL = -19756.3187 HBOND = 0.0000 1-4 VDW = 1403.8392 1-4 EEL = -1813.7781 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1890 -1.7629E+04 9.3990E-01 1.9827E+01 HE3 833 BOND = 127.6561 ANGLE = 1263.3234 DIHED = 1408.1319 VDWAALS = -255.3404 EEL = -19762.4765 HBOND = 0.0000 1-4 VDW = 1403.8391 1-4 EEL = -1813.7782 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1895 -1.7623E+04 9.4016E-01 1.9827E+01 HE3 833 BOND = 127.6559 ANGLE = 1263.3230 DIHED = 1408.1327 VDWAALS = -255.3411 EEL = -19757.2524 HBOND = 0.0000 1-4 VDW = 1403.8390 1-4 EEL = -1813.7783 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -1.7651E+04 9.4015E-01 1.9827E+01 HE3 833 BOND = 127.6556 ANGLE = 1263.3225 DIHED = 1408.1341 VDWAALS = -255.3409 EEL = -19784.4076 HBOND = 0.0000 1-4 VDW = 1403.8390 1-4 EEL = -1813.7785 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1905 -1.7617E+04 9.3988E-01 1.9827E+01 HE3 833 BOND = 127.6554 ANGLE = 1263.3222 DIHED = 1408.1347 VDWAALS = -255.3427 EEL = -19750.6656 HBOND = 0.0000 1-4 VDW = 1403.8390 1-4 EEL = -1813.7785 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1910 -1.7592E+04 9.3996E-01 1.9826E+01 HE3 833 BOND = 127.6552 ANGLE = 1263.3219 DIHED = 1408.1356 VDWAALS = -255.3439 EEL = -19725.6566 HBOND = 0.0000 1-4 VDW = 1403.8389 1-4 EEL = -1813.7786 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1915 -1.7658E+04 9.3995E-01 1.9826E+01 HE3 833 BOND = 127.6551 ANGLE = 1263.3217 DIHED = 1408.1360 VDWAALS = -255.3424 EEL = -19792.0488 HBOND = 0.0000 1-4 VDW = 1403.8389 1-4 EEL = -1813.7786 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1920 -1.7639E+04 9.3990E-01 1.9826E+01 HE3 833 BOND = 127.6548 ANGLE = 1263.3212 DIHED = 1408.1372 VDWAALS = -255.3433 EEL = -19772.4135 HBOND = 0.0000 1-4 VDW = 1403.8389 1-4 EEL = -1813.7787 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1925 -1.7624E+04 9.3990E-01 1.9826E+01 HE3 833 BOND = 127.6547 ANGLE = 1263.3211 DIHED = 1408.1375 VDWAALS = -255.3448 EEL = -19757.5142 HBOND = 0.0000 1-4 VDW = 1403.8388 1-4 EEL = -1813.7788 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1930 -1.7613E+04 9.4002E-01 1.9826E+01 HE3 833 BOND = 127.6544 ANGLE = 1263.3205 DIHED = 1408.1390 VDWAALS = -255.3467 EEL = -19746.7340 HBOND = 0.0000 1-4 VDW = 1403.8388 1-4 EEL = -1813.7789 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1935 -1.7626E+04 9.4029E-01 1.9826E+01 HE3 833 BOND = 127.6542 ANGLE = 1263.3202 DIHED = 1408.1398 VDWAALS = -255.3467 EEL = -19760.2868 HBOND = 0.0000 1-4 VDW = 1403.8387 1-4 EEL = -1813.7790 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1940 -1.7667E+04 9.4008E-01 1.9826E+01 HE3 833 BOND = 127.6540 ANGLE = 1263.3199 DIHED = 1408.1405 VDWAALS = -255.3461 EEL = -19800.5364 HBOND = 0.0000 1-4 VDW = 1403.8387 1-4 EEL = -1813.7791 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1945 -1.7605E+04 9.4002E-01 1.9826E+01 HE3 833 BOND = 127.6538 ANGLE = 1263.3195 DIHED = 1408.1415 VDWAALS = -255.3483 EEL = -19739.3057 HBOND = 0.0000 1-4 VDW = 1403.8387 1-4 EEL = -1813.7792 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -1.7654E+04 9.4000E-01 1.9826E+01 HE3 833 BOND = 127.6534 ANGLE = 1263.3189 DIHED = 1408.1430 VDWAALS = -255.3480 EEL = -19787.9036 HBOND = 0.0000 1-4 VDW = 1403.8386 1-4 EEL = -1813.7793 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1955 -1.7650E+04 9.4033E-01 1.9826E+01 HE3 833 BOND = 127.6532 ANGLE = 1263.3185 DIHED = 1408.1438 VDWAALS = -255.3487 EEL = -19783.7092 HBOND = 0.0000 1-4 VDW = 1403.8386 1-4 EEL = -1813.7794 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1960 -1.7642E+04 9.3984E-01 1.9826E+01 HE3 833 BOND = 127.6528 ANGLE = 1263.3178 DIHED = 1408.1456 VDWAALS = -255.3508 EEL = -19775.9172 HBOND = 0.0000 1-4 VDW = 1403.8385 1-4 EEL = -1813.7796 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1965 -1.7644E+04 9.3985E-01 1.9826E+01 HE3 833 BOND = 127.6527 ANGLE = 1263.3176 DIHED = 1408.1460 VDWAALS = -255.3504 EEL = -19778.1273 HBOND = 0.0000 1-4 VDW = 1403.8385 1-4 EEL = -1813.7796 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1970 -1.7627E+04 9.3987E-01 1.9826E+01 HE3 833 BOND = 127.6525 ANGLE = 1263.3172 DIHED = 1408.1471 VDWAALS = -255.3513 EEL = -19760.4296 HBOND = 0.0000 1-4 VDW = 1403.8384 1-4 EEL = -1813.7797 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1975 -1.7624E+04 9.3984E-01 1.9826E+01 HE3 833 BOND = 127.6522 ANGLE = 1263.3167 DIHED = 1408.1483 VDWAALS = -255.3529 EEL = -19757.7978 HBOND = 0.0000 1-4 VDW = 1403.8384 1-4 EEL = -1813.7798 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1980 -1.7627E+04 9.3980E-01 1.9826E+01 HE3 833 BOND = 127.6518 ANGLE = 1263.3161 DIHED = 1408.1499 VDWAALS = -255.3542 EEL = -19761.2548 HBOND = 0.0000 1-4 VDW = 1403.8383 1-4 EEL = -1813.7800 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1985 -1.7640E+04 9.4007E-01 1.9826E+01 HE3 833 BOND = 127.6513 ANGLE = 1263.3152 DIHED = 1408.1519 VDWAALS = -255.3564 EEL = -19773.8545 HBOND = 0.0000 1-4 VDW = 1403.8382 1-4 EEL = -1813.7801 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1990 -1.7635E+04 9.3980E-01 1.9826E+01 HE3 833 BOND = 127.6512 ANGLE = 1263.3150 DIHED = 1408.1526 VDWAALS = -255.3564 EEL = -19768.9662 HBOND = 0.0000 1-4 VDW = 1403.8382 1-4 EEL = -1813.7802 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1995 -1.7602E+04 9.3988E-01 1.9826E+01 HE3 833 BOND = 127.6509 ANGLE = 1263.3146 DIHED = 1408.1536 VDWAALS = -255.3583 EEL = -19736.0930 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7803 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -1.7587E+04 9.3991E-01 1.9825E+01 HE3 833 BOND = 127.6508 ANGLE = 1263.3143 DIHED = 1408.1542 VDWAALS = -255.3595 EEL = -19720.9148 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2005 -1.7618E+04 9.3978E-01 1.9825E+01 HE3 833 BOND = 127.6507 ANGLE = 1263.3143 DIHED = 1408.1543 VDWAALS = -255.3583 EEL = -19751.7287 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2010 -1.7623E+04 9.3980E-01 1.9825E+01 HE3 833 BOND = 127.6508 ANGLE = 1263.3143 DIHED = 1408.1543 VDWAALS = -255.3584 EEL = -19757.2532 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2015 -1.7656E+04 9.3982E-01 1.9825E+01 HE3 833 BOND = 127.6508 ANGLE = 1263.3143 DIHED = 1408.1542 VDWAALS = -255.3570 EEL = -19789.8186 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2020 -1.7656E+04 9.3982E-01 1.9825E+01 HE3 833 BOND = 127.6508 ANGLE = 1263.3143 DIHED = 1408.1542 VDWAALS = -255.3570 EEL = -19789.8186 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2025 -1.7656E+04 9.3982E-01 1.9825E+01 HE3 833 BOND = 127.6508 ANGLE = 1263.3143 DIHED = 1408.1542 VDWAALS = -255.3570 EEL = -19789.8186 HBOND = 0.0000 1-4 VDW = 1403.8381 1-4 EEL = -1813.7804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2030 -1.7658E+04 9.3788E-01 1.9802E+01 HE3 833 BOND = 127.5517 ANGLE = 1263.1446 DIHED = 1408.5771 VDWAALS = -255.6935 EEL = -19792.0586 HBOND = 0.0000 1-4 VDW = 1403.8185 1-4 EEL = -1813.8215 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2035 -1.7664E+04 9.3431E-01 1.9761E+01 HE3 833 BOND = 127.4008 ANGLE = 1262.8886 DIHED = 1409.2238 VDWAALS = -256.2076 EEL = -19797.2897 HBOND = 0.0000 1-4 VDW = 1403.7887 1-4 EEL = -1813.8840 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2040 -1.7664E+04 9.3405E-01 1.9757E+01 HE3 833 BOND = 127.3900 ANGLE = 1262.8703 DIHED = 1409.2706 VDWAALS = -256.2447 EEL = -19797.3728 HBOND = 0.0000 1-4 VDW = 1403.7865 1-4 EEL = -1813.8885 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2045 -1.7664E+04 9.3403E-01 1.9757E+01 HE3 833 BOND = 127.3894 ANGLE = 1262.8693 DIHED = 1409.2730 VDWAALS = -256.2466 EEL = -19797.3771 HBOND = 0.0000 1-4 VDW = 1403.7864 1-4 EEL = -1813.8888 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -1.7663E+04 9.3402E-01 1.9757E+01 HE3 833 BOND = 127.3894 ANGLE = 1262.8693 DIHED = 1409.2730 VDWAALS = -256.2467 EEL = -19796.2549 HBOND = 0.0000 1-4 VDW = 1403.7864 1-4 EEL = -1813.8888 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2055 -1.7668E+04 9.3094E-01 1.9727E+01 HE3 833 BOND = 127.2765 ANGLE = 1262.6819 DIHED = 1409.7411 VDWAALS = -256.6172 EEL = -19801.0084 HBOND = 0.0000 1-4 VDW = 1403.7685 1-4 EEL = -1813.9325 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2060 -1.7638E+04 9.3022E-01 1.9719E+01 HE3 833 BOND = 127.2490 ANGLE = 1262.6364 DIHED = 1409.8556 VDWAALS = -256.7089 EEL = -19770.9319 HBOND = 0.0000 1-4 VDW = 1403.7641 1-4 EEL = -1813.9432 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2065 -1.7668E+04 9.3065E-01 1.9723E+01 HE3 833 BOND = 127.2641 ANGLE = 1262.6614 DIHED = 1409.7926 VDWAALS = -256.6580 EEL = -19801.0995 HBOND = 0.0000 1-4 VDW = 1403.7665 1-4 EEL = -1813.9374 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2070 -1.7658E+04 9.3058E-01 1.9723E+01 HE3 833 BOND = 127.2628 ANGLE = 1262.6593 DIHED = 1409.7981 VDWAALS = -256.6629 EEL = -19790.8821 HBOND = 0.0000 1-4 VDW = 1403.7663 1-4 EEL = -1813.9379 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2075 -1.7668E+04 9.3062E-01 1.9723E+01 HE3 833 BOND = 127.2629 ANGLE = 1262.6593 DIHED = 1409.7979 VDWAALS = -256.6622 EEL = -19801.1089 HBOND = 0.0000 1-4 VDW = 1403.7663 1-4 EEL = -1813.9378 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2080 -1.7650E+04 9.2808E-01 1.9692E+01 HE3 833 BOND = 127.1593 ANGLE = 1262.4832 DIHED = 1410.2425 VDWAALS = -257.0173 EEL = -19782.4049 HBOND = 0.0000 1-4 VDW = 1403.7492 1-4 EEL = -1813.9785 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2085 -1.7647E+04 9.2798E-01 1.9691E+01 HE3 833 BOND = 127.1549 ANGLE = 1262.4758 DIHED = 1410.2613 VDWAALS = -257.0323 EEL = -19779.7410 HBOND = 0.0000 1-4 VDW = 1403.7485 1-4 EEL = -1813.9802 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2090 -1.7647E+04 9.2802E-01 1.9691E+01 HE3 833 BOND = 127.1565 ANGLE = 1262.4785 DIHED = 1410.2545 VDWAALS = -257.0269 EEL = -19779.7288 HBOND = 0.0000 1-4 VDW = 1403.7488 1-4 EEL = -1813.9796 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2095 -1.7647E+04 9.2802E-01 1.9691E+01 HE3 833 BOND = 127.1565 ANGLE = 1262.4785 DIHED = 1410.2543 VDWAALS = -257.0268 EEL = -19779.7285 HBOND = 0.0000 1-4 VDW = 1403.7488 1-4 EEL = -1813.9796 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -1.7650E+04 9.2802E-01 1.9691E+01 HE3 833 BOND = 127.1565 ANGLE = 1262.4786 DIHED = 1410.2543 VDWAALS = -257.0267 EEL = -19782.4258 HBOND = 0.0000 1-4 VDW = 1403.7488 1-4 EEL = -1813.9796 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2105 -1.7689E+04 9.2667E-01 1.9659E+01 HE3 833 BOND = 127.0521 ANGLE = 1262.3064 DIHED = 1410.6974 VDWAALS = -257.3784 EEL = -19821.3173 HBOND = 0.0000 1-4 VDW = 1403.7313 1-4 EEL = -1814.0185 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2110 -1.7689E+04 9.2666E-01 1.9659E+01 HE3 833 BOND = 127.0516 ANGLE = 1262.3057 DIHED = 1410.6994 VDWAALS = -257.3799 EEL = -19821.3208 HBOND = 0.0000 1-4 VDW = 1403.7313 1-4 EEL = -1814.0186 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2115 -1.7687E+04 9.2641E-01 1.9659E+01 HE3 833 BOND = 127.0515 ANGLE = 1262.3055 DIHED = 1410.6999 VDWAALS = -257.3804 EEL = -19819.3907 HBOND = 0.0000 1-4 VDW = 1403.7312 1-4 EEL = -1814.0187 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2120 -1.7689E+04 9.2666E-01 1.9659E+01 HE3 833 BOND = 127.0516 ANGLE = 1262.3056 DIHED = 1410.6997 VDWAALS = -257.3802 EEL = -19821.3213 HBOND = 0.0000 1-4 VDW = 1403.7312 1-4 EEL = -1814.0187 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2125 -1.7689E+04 9.2666E-01 1.9659E+01 HE3 833 BOND = 127.0516 ANGLE = 1262.3056 DIHED = 1410.6997 VDWAALS = -257.3802 EEL = -19821.3213 HBOND = 0.0000 1-4 VDW = 1403.7312 1-4 EEL = -1814.0187 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2130 -1.7630E+04 9.2426E-01 1.9625E+01 HE3 833 BOND = 126.9486 ANGLE = 1262.1352 DIHED = 1411.1414 VDWAALS = -257.7355 EEL = -19761.6797 HBOND = 0.0000 1-4 VDW = 1403.7140 1-4 EEL = -1814.0608 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2135 -1.7653E+04 9.2547E-01 1.9650E+01 HE3 833 BOND = 127.0229 ANGLE = 1262.2581 DIHED = 1410.8223 VDWAALS = -257.4800 EEL = -19785.2963 HBOND = 0.0000 1-4 VDW = 1403.7264 1-4 EEL = -1814.0304 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2140 -1.7687E+04 9.2631E-01 1.9658E+01 HE3 833 BOND = 127.0474 ANGLE = 1262.2986 DIHED = 1410.7177 VDWAALS = -257.3945 EEL = -19819.4207 HBOND = 0.0000 1-4 VDW = 1403.7305 1-4 EEL = -1814.0204 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2145 -1.7676E+04 9.2635E-01 1.9657E+01 HE3 833 BOND = 127.0466 ANGLE = 1262.2973 DIHED = 1410.7210 VDWAALS = -257.3977 EEL = -19808.7175 HBOND = 0.0000 1-4 VDW = 1403.7304 1-4 EEL = -1814.0207 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -1.7687E+04 9.2631E-01 1.9657E+01 HE3 833 BOND = 127.0473 ANGLE = 1262.2986 DIHED = 1410.7178 VDWAALS = -257.3946 EEL = -19819.4208 HBOND = 0.0000 1-4 VDW = 1403.7305 1-4 EEL = -1814.0204 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2155 -1.7641E+04 9.2425E-01 1.9624E+01 HE3 833 BOND = 126.9470 ANGLE = 1262.1326 DIHED = 1411.1481 VDWAALS = -257.7402 EEL = -19772.8967 HBOND = 0.0000 1-4 VDW = 1403.7137 1-4 EEL = -1814.0615 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2160 -1.7666E+04 9.2626E-01 1.9657E+01 HE3 833 BOND = 127.0468 ANGLE = 1262.2976 DIHED = 1410.7202 VDWAALS = -257.3976 EEL = -19798.0070 HBOND = 0.0000 1-4 VDW = 1403.7304 1-4 EEL = -1814.0206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2165 -1.7676E+04 9.2621E-01 1.9657E+01 HE3 833 BOND = 127.0470 ANGLE = 1262.2979 DIHED = 1410.7195 VDWAALS = -257.3965 EEL = -19808.7148 HBOND = 0.0000 1-4 VDW = 1403.7305 1-4 EEL = -1814.0205 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2170 -1.7666E+04 9.2626E-01 1.9657E+01 HE3 833 BOND = 127.0469 ANGLE = 1262.2979 DIHED = 1410.7195 VDWAALS = -257.3971 EEL = -19798.0058 HBOND = 0.0000 1-4 VDW = 1403.7305 1-4 EEL = -1814.0206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2175 -1.7676E+04 9.2621E-01 1.9657E+01 HE3 833 BOND = 127.0470 ANGLE = 1262.2979 DIHED = 1410.7195 VDWAALS = -257.3965 EEL = -19808.7148 HBOND = 0.0000 1-4 VDW = 1403.7305 1-4 EEL = -1814.0205 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2180 -1.7651E+04 9.2418E-01 1.9624E+01 HE3 833 BOND = 126.9466 ANGLE = 1262.1322 DIHED = 1411.1504 VDWAALS = -257.7417 EEL = -19783.6080 HBOND = 0.0000 1-4 VDW = 1403.7133 1-4 EEL = -1814.0617 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2185 -1.7684E+04 9.2612E-01 1.9656E+01 HE3 833 BOND = 127.0440 ANGLE = 1262.2930 DIHED = 1410.7320 VDWAALS = -257.4059 EEL = -19816.7693 HBOND = 0.0000 1-4 VDW = 1403.7300 1-4 EEL = -1814.0218 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2190 -1.7696E+04 9.2607E-01 1.9654E+01 HE3 833 BOND = 127.0379 ANGLE = 1262.2828 DIHED = 1410.7584 VDWAALS = -257.4265 EEL = -19827.8804 HBOND = 0.0000 1-4 VDW = 1403.7289 1-4 EEL = -1814.0243 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2195 -1.7696E+04 9.2596E-01 1.9653E+01 HE3 833 BOND = 127.0333 ANGLE = 1262.2753 DIHED = 1410.7778 VDWAALS = -257.4421 EEL = -19827.9149 HBOND = 0.0000 1-4 VDW = 1403.7281 1-4 EEL = -1814.0261 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -1.7696E+04 9.2596E-01 1.9653E+01 HE3 833 BOND = 127.0330 ANGLE = 1262.2748 DIHED = 1410.7792 VDWAALS = -257.4432 EEL = -19827.9174 HBOND = 0.0000 1-4 VDW = 1403.7281 1-4 EEL = -1814.0263 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2205 -1.7658E+04 9.2399E-01 1.9620E+01 HE3 833 BOND = 126.9325 ANGLE = 1262.1085 DIHED = 1411.2113 VDWAALS = -257.7913 EEL = -19790.4424 HBOND = 0.0000 1-4 VDW = 1403.7120 1-4 EEL = -1814.0668 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2210 -1.7695E+04 9.2519E-01 1.9644E+01 HE3 833 BOND = 127.0053 ANGLE = 1262.2288 DIHED = 1410.8983 VDWAALS = -257.5393 EEL = -19827.5400 HBOND = 0.0000 1-4 VDW = 1403.7236 1-4 EEL = -1814.0375 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2215 -1.7695E+04 9.2518E-01 1.9644E+01 HE3 833 BOND = 127.0048 ANGLE = 1262.2280 DIHED = 1410.9004 VDWAALS = -257.5410 EEL = -19827.5436 HBOND = 0.0000 1-4 VDW = 1403.7236 1-4 EEL = -1814.0377 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2220 -1.7695E+04 9.2516E-01 1.9644E+01 HE3 833 BOND = 127.0041 ANGLE = 1262.2268 DIHED = 1410.9035 VDWAALS = -257.5435 EEL = -19827.5492 HBOND = 0.0000 1-4 VDW = 1403.7234 1-4 EEL = -1814.0380 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2225 -1.7695E+04 9.2516E-01 1.9644E+01 HE3 833 BOND = 127.0041 ANGLE = 1262.2268 DIHED = 1410.9035 VDWAALS = -257.5435 EEL = -19827.5493 HBOND = 0.0000 1-4 VDW = 1403.7234 1-4 EEL = -1814.0380 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2230 -1.7638E+04 9.2321E-01 1.9610E+01 HE3 833 BOND = 126.9046 ANGLE = 1262.0613 DIHED = 1411.3356 VDWAALS = -257.8904 EEL = -19770.3097 HBOND = 0.0000 1-4 VDW = 1403.7055 1-4 EEL = -1814.0797 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2235 -1.7683E+04 9.2504E-01 1.9643E+01 HE3 833 BOND = 127.0031 ANGLE = 1262.2253 DIHED = 1410.9075 VDWAALS = -257.5473 EEL = -19815.2329 HBOND = 0.0000 1-4 VDW = 1403.7233 1-4 EEL = -1814.0383 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2240 -1.7683E+04 9.2504E-01 1.9643E+01 HE3 833 BOND = 127.0031 ANGLE = 1262.2253 DIHED = 1410.9075 VDWAALS = -257.5473 EEL = -19815.2329 HBOND = 0.0000 1-4 VDW = 1403.7233 1-4 EEL = -1814.0383 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2245 -1.7683E+04 9.2504E-01 1.9643E+01 HE3 833 BOND = 127.0031 ANGLE = 1262.2252 DIHED = 1410.9077 VDWAALS = -257.5474 EEL = -19815.2331 HBOND = 0.0000 1-4 VDW = 1403.7233 1-4 EEL = -1814.0384 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -1.7683E+04 9.2504E-01 1.9643E+01 HE3 833 BOND = 127.0031 ANGLE = 1262.2252 DIHED = 1410.9077 VDWAALS = -257.5474 EEL = -19815.2331 HBOND = 0.0000 1-4 VDW = 1403.7233 1-4 EEL = -1814.0384 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2255 -1.7638E+04 9.2320E-01 1.9610E+01 HE3 833 BOND = 126.9042 ANGLE = 1262.0606 DIHED = 1411.3373 VDWAALS = -257.8918 EEL = -19770.3127 HBOND = 0.0000 1-4 VDW = 1403.7055 1-4 EEL = -1814.0798 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2260 -1.7683E+04 9.2503E-01 1.9643E+01 HE3 833 BOND = 127.0027 ANGLE = 1262.2246 DIHED = 1410.9093 VDWAALS = -257.5487 EEL = -19815.2360 HBOND = 0.0000 1-4 VDW = 1403.7232 1-4 EEL = -1814.0385 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2265 -1.7676E+04 9.2504E-01 1.9643E+01 HE3 833 BOND = 127.0027 ANGLE = 1262.2245 DIHED = 1410.9094 VDWAALS = -257.5488 EEL = -19807.9646 HBOND = 0.0000 1-4 VDW = 1403.7232 1-4 EEL = -1814.0385 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2270 -1.7683E+04 9.2503E-01 1.9643E+01 HE3 833 BOND = 127.0027 ANGLE = 1262.2246 DIHED = 1410.9093 VDWAALS = -257.5487 EEL = -19815.2361 HBOND = 0.0000 1-4 VDW = 1403.7232 1-4 EEL = -1814.0385 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2275 -1.7683E+04 9.2503E-01 1.9643E+01 HE3 833 BOND = 127.0027 ANGLE = 1262.2246 DIHED = 1410.9093 VDWAALS = -257.5487 EEL = -19815.2361 HBOND = 0.0000 1-4 VDW = 1403.7232 1-4 EEL = -1814.0385 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2280 -1.7638E+04 9.2319E-01 1.9609E+01 HE3 833 BOND = 126.9038 ANGLE = 1262.0600 DIHED = 1411.3390 VDWAALS = -257.8932 EEL = -19770.3157 HBOND = 0.0000 1-4 VDW = 1403.7054 1-4 EEL = -1814.0800 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2285 -1.7677E+04 9.2503E-01 1.9643E+01 HE3 833 BOND = 127.0022 ANGLE = 1262.2237 DIHED = 1410.9114 VDWAALS = -257.5504 EEL = -19809.5828 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0387 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2290 -1.7683E+04 9.2502E-01 1.9643E+01 HE3 833 BOND = 127.0024 ANGLE = 1262.2240 DIHED = 1410.9109 VDWAALS = -257.5499 EEL = -19815.2388 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0387 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2295 -1.7683E+04 9.2502E-01 1.9643E+01 HE3 833 BOND = 127.0023 ANGLE = 1262.2239 DIHED = 1410.9110 VDWAALS = -257.5501 EEL = -19815.2391 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0387 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -1.7676E+04 9.2503E-01 1.9643E+01 HE3 833 BOND = 127.0023 ANGLE = 1262.2239 DIHED = 1410.9110 VDWAALS = -257.5501 EEL = -19807.9676 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0387 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2305 -1.7638E+04 9.2319E-01 1.9609E+01 HE3 833 BOND = 126.9036 ANGLE = 1262.0596 DIHED = 1411.3401 VDWAALS = -257.8941 EEL = -19770.3177 HBOND = 0.0000 1-4 VDW = 1403.7054 1-4 EEL = -1814.0801 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2310 -1.7683E+04 9.2502E-01 1.9643E+01 HE3 833 BOND = 127.0021 ANGLE = 1262.2235 DIHED = 1410.9120 VDWAALS = -257.5509 EEL = -19815.2409 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0388 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2315 -1.7683E+04 9.2502E-01 1.9643E+01 HE3 833 BOND = 127.0021 ANGLE = 1262.2235 DIHED = 1410.9120 VDWAALS = -257.5509 EEL = -19815.2409 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0388 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2320 -1.7683E+04 9.2502E-01 1.9643E+01 HE3 833 BOND = 127.0021 ANGLE = 1262.2235 DIHED = 1410.9120 VDWAALS = -257.5509 EEL = -19815.2409 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0388 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2325 -1.7683E+04 9.2502E-01 1.9643E+01 HE3 833 BOND = 127.0021 ANGLE = 1262.2235 DIHED = 1410.9121 VDWAALS = -257.5509 EEL = -19815.2410 HBOND = 0.0000 1-4 VDW = 1403.7231 1-4 EEL = -1814.0388 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2330 -1.7638E+04 9.2318E-01 1.9609E+01 HE3 833 BOND = 126.9032 ANGLE = 1262.0590 DIHED = 1411.3417 VDWAALS = -257.8954 EEL = -19770.3206 HBOND = 0.0000 1-4 VDW = 1403.7053 1-4 EEL = -1814.0803 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2335 -1.7683E+04 9.2501E-01 1.9643E+01 HE3 833 BOND = 127.0017 ANGLE = 1262.2229 DIHED = 1410.9137 VDWAALS = -257.5522 EEL = -19815.2438 HBOND = 0.0000 1-4 VDW = 1403.7230 1-4 EEL = -1814.0389 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2340 -1.7683E+04 9.2501E-01 1.9643E+01 HE3 833 BOND = 127.0017 ANGLE = 1262.2229 DIHED = 1410.9137 VDWAALS = -257.5522 EEL = -19815.2438 HBOND = 0.0000 1-4 VDW = 1403.7230 1-4 EEL = -1814.0389 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2345 -1.7676E+04 9.2501E-01 1.9643E+01 HE3 833 BOND = 127.0017 ANGLE = 1262.2228 DIHED = 1410.9138 VDWAALS = -257.5523 EEL = -19807.9725 HBOND = 0.0000 1-4 VDW = 1403.7230 1-4 EEL = -1814.0389 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -1.7683E+04 9.2501E-01 1.9643E+01 HE3 833 BOND = 127.0017 ANGLE = 1262.2229 DIHED = 1410.9138 VDWAALS = -257.5523 EEL = -19815.2440 HBOND = 0.0000 1-4 VDW = 1403.7230 1-4 EEL = -1814.0389 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2355 -1.7655E+04 9.2320E-01 1.9609E+01 HE3 833 BOND = 126.9022 ANGLE = 1262.0587 DIHED = 1411.3441 VDWAALS = -257.8959 EEL = -19786.5921 HBOND = 0.0000 1-4 VDW = 1403.7049 1-4 EEL = -1814.0804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2360 -1.7656E+04 9.2479E-01 1.9634E+01 HE3 833 BOND = 126.9751 ANGLE = 1262.1788 DIHED = 1411.0287 VDWAALS = -257.6449 EEL = -19788.6459 HBOND = 0.0000 1-4 VDW = 1403.7182 1-4 EEL = -1814.0500 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2365 -1.7677E+04 9.2496E-01 1.9642E+01 HE3 833 BOND = 126.9993 ANGLE = 1262.2188 DIHED = 1410.9243 VDWAALS = -257.5607 EEL = -19809.6057 HBOND = 0.0000 1-4 VDW = 1403.7226 1-4 EEL = -1814.0400 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2370 -1.7677E+04 9.2492E-01 1.9642E+01 HE3 833 BOND = 126.9978 ANGLE = 1262.2163 DIHED = 1410.9308 VDWAALS = -257.5659 EEL = -19809.6173 HBOND = 0.0000 1-4 VDW = 1403.7223 1-4 EEL = -1814.0406 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2375 -1.7677E+04 9.2492E-01 1.9642E+01 HE3 833 BOND = 126.9978 ANGLE = 1262.2163 DIHED = 1410.9308 VDWAALS = -257.5659 EEL = -19809.6173 HBOND = 0.0000 1-4 VDW = 1403.7223 1-4 EEL = -1814.0406 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2380 -1.7644E+04 9.2307E-01 1.9608E+01 HE3 833 BOND = 126.8989 ANGLE = 1262.0521 DIHED = 1411.3597 VDWAALS = -257.9098 EEL = -19776.2161 HBOND = 0.0000 1-4 VDW = 1403.7045 1-4 EEL = -1814.0820 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2385 -1.7677E+04 9.2491E-01 1.9641E+01 HE3 833 BOND = 126.9975 ANGLE = 1262.2159 DIHED = 1410.9318 VDWAALS = -257.5666 EEL = -19809.6190 HBOND = 0.0000 1-4 VDW = 1403.7223 1-4 EEL = -1814.0407 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2390 -1.7659E+04 9.2487E-01 1.9641E+01 HE3 833 BOND = 126.9975 ANGLE = 1262.2159 DIHED = 1410.9318 VDWAALS = -257.5673 EEL = -19791.6196 HBOND = 0.0000 1-4 VDW = 1403.7223 1-4 EEL = -1814.0407 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2395 -1.7659E+04 9.2487E-01 1.9641E+01 HE3 833 BOND = 126.9975 ANGLE = 1262.2159 DIHED = 1410.9318 VDWAALS = -257.5673 EEL = -19791.6196 HBOND = 0.0000 1-4 VDW = 1403.7223 1-4 EEL = -1814.0407 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -1.7659E+04 9.2487E-01 1.9641E+01 HE3 833 BOND = 126.9975 ANGLE = 1262.2159 DIHED = 1410.9318 VDWAALS = -257.5673 EEL = -19791.6196 HBOND = 0.0000 1-4 VDW = 1403.7223 1-4 EEL = -1814.0407 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2405 -1.7646E+04 9.2306E-01 1.9608E+01 HE3 833 BOND = 126.8985 ANGLE = 1262.0513 DIHED = 1411.3617 VDWAALS = -257.9114 EEL = -19777.8341 HBOND = 0.0000 1-4 VDW = 1403.7045 1-4 EEL = -1814.0821 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2410 -1.7686E+04 9.2488E-01 1.9641E+01 HE3 833 BOND = 126.9971 ANGLE = 1262.2152 DIHED = 1410.9338 VDWAALS = -257.5677 EEL = -19818.7171 HBOND = 0.0000 1-4 VDW = 1403.7222 1-4 EEL = -1814.0409 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2415 -1.7668E+04 9.2483E-01 1.9641E+01 HE3 833 BOND = 126.9970 ANGLE = 1262.2150 DIHED = 1410.9342 VDWAALS = -257.5687 EEL = -19800.7185 HBOND = 0.0000 1-4 VDW = 1403.7222 1-4 EEL = -1814.0409 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2420 -1.7686E+04 9.2488E-01 1.9641E+01 HE3 833 BOND = 126.9971 ANGLE = 1262.2152 DIHED = 1410.9338 VDWAALS = -257.5677 EEL = -19818.7172 HBOND = 0.0000 1-4 VDW = 1403.7222 1-4 EEL = -1814.0409 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2425 -1.7686E+04 9.2488E-01 1.9641E+01 HE3 833 BOND = 126.9970 ANGLE = 1262.2151 DIHED = 1410.9339 VDWAALS = -257.5678 EEL = -19818.7174 HBOND = 0.0000 1-4 VDW = 1403.7222 1-4 EEL = -1814.0409 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2430 -1.7654E+04 9.2305E-01 1.9607E+01 HE3 833 BOND = 126.8981 ANGLE = 1262.0507 DIHED = 1411.3636 VDWAALS = -257.9128 EEL = -19785.8679 HBOND = 0.0000 1-4 VDW = 1403.7044 1-4 EEL = -1814.0825 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2435 -1.7656E+04 9.2469E-01 1.9641E+01 HE3 833 BOND = 126.9954 ANGLE = 1262.2124 DIHED = 1410.9408 VDWAALS = -257.5753 EEL = -19788.5810 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0415 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2440 -1.7677E+04 9.2480E-01 1.9641E+01 HE3 833 BOND = 126.9958 ANGLE = 1262.2131 DIHED = 1410.9391 VDWAALS = -257.5726 EEL = -19809.1584 HBOND = 0.0000 1-4 VDW = 1403.7220 1-4 EEL = -1814.0414 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2445 -1.7684E+04 9.2479E-01 1.9641E+01 HE3 833 BOND = 126.9958 ANGLE = 1262.2130 DIHED = 1410.9394 VDWAALS = -257.5728 EEL = -19816.4306 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0414 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -1.7668E+04 9.2476E-01 1.9641E+01 HE3 833 BOND = 126.9958 ANGLE = 1262.2130 DIHED = 1410.9395 VDWAALS = -257.5736 EEL = -19800.1626 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0414 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2455 -1.7658E+04 9.2316E-01 1.9607E+01 HE3 833 BOND = 126.8961 ANGLE = 1262.0470 DIHED = 1411.3696 VDWAALS = -257.9170 EEL = -19789.9064 HBOND = 0.0000 1-4 VDW = 1403.7061 1-4 EEL = -1814.0797 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2460 -1.7664E+04 9.2473E-01 1.9641E+01 HE3 833 BOND = 126.9956 ANGLE = 1262.2126 DIHED = 1410.9403 VDWAALS = -257.5743 EEL = -19795.9623 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0415 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2465 -1.7664E+04 9.2473E-01 1.9641E+01 HE3 833 BOND = 126.9955 ANGLE = 1262.2126 DIHED = 1410.9404 VDWAALS = -257.5743 EEL = -19795.9623 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0415 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2470 -1.7647E+04 9.2470E-01 1.9641E+01 HE3 833 BOND = 126.9955 ANGLE = 1262.2126 DIHED = 1410.9404 VDWAALS = -257.5750 EEL = -19779.6941 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0415 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 2475 -1.7655E+04 9.2469E-01 1.9641E+01 HE3 833 BOND = 126.9953 ANGLE = 1262.2122 DIHED = 1410.9415 VDWAALS = -257.5759 EEL = -19786.9678 HBOND = 0.0000 1-4 VDW = 1403.7219 1-4 EEL = -1814.0416 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2480 -1.7617E+04 9.0134E-01 1.9179E+01 HE3 833 BOND = 125.8802 ANGLE = 1260.4389 DIHED = 1415.8188 VDWAALS = -261.4254 EEL = -19746.7730 HBOND = 0.0000 1-4 VDW = 1403.5469 1-4 EEL = -1814.4658 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2485 -1.7631E+04 9.1653E-01 1.9492E+01 HE3 833 BOND = 126.5990 ANGLE = 1261.5646 DIHED = 1412.6537 VDWAALS = -258.9369 EEL = -19762.1945 HBOND = 0.0000 1-4 VDW = 1403.6586 1-4 EEL = -1814.1927 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2490 -1.7673E+04 9.2166E-01 1.9584E+01 HE3 833 BOND = 126.8311 ANGLE = 1261.9416 DIHED = 1411.6481 VDWAALS = -258.1369 EEL = -19804.9075 HBOND = 0.0000 1-4 VDW = 1403.6955 1-4 EEL = -1814.1043 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2495 -1.7672E+04 9.2139E-01 1.9581E+01 HE3 833 BOND = 126.8237 ANGLE = 1261.9295 DIHED = 1411.6799 VDWAALS = -258.1623 EEL = -19803.8413 HBOND = 0.0000 1-4 VDW = 1403.6943 1-4 EEL = -1814.1071 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -1.7673E+04 9.2150E-01 1.9581E+01 HE3 833 BOND = 126.8242 ANGLE = 1261.9302 DIHED = 1411.6781 VDWAALS = -258.1608 EEL = -19804.9608 HBOND = 0.0000 1-4 VDW = 1403.6944 1-4 EEL = -1814.1069 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2505 -1.7601E+04 9.1854E-01 1.9543E+01 HE3 833 BOND = 126.7190 ANGLE = 1261.7558 DIHED = 1412.1358 VDWAALS = -258.5283 EEL = -19732.2450 HBOND = 0.0000 1-4 VDW = 1403.6767 1-4 EEL = -1814.1509 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2510 -1.7661E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8178 ANGLE = 1261.9196 DIHED = 1411.7059 VDWAALS = -258.1836 EEL = -19793.1781 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1096 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2515 -1.7659E+04 9.2107E-01 1.9578E+01 HE3 833 BOND = 126.8147 ANGLE = 1261.9144 DIHED = 1411.7193 VDWAALS = -258.1944 EEL = -19790.3657 HBOND = 0.0000 1-4 VDW = 1403.6928 1-4 EEL = -1814.1109 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2520 -1.7661E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8177 ANGLE = 1261.9195 DIHED = 1411.7060 VDWAALS = -258.1837 EEL = -19793.1783 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1096 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2525 -1.7661E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8177 ANGLE = 1261.9195 DIHED = 1411.7060 VDWAALS = -258.1837 EEL = -19793.1783 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1096 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2530 -1.7600E+04 9.1852E-01 1.9542E+01 HE3 833 BOND = 126.7181 ANGLE = 1261.7543 DIHED = 1412.1398 VDWAALS = -258.5313 EEL = -19731.6446 HBOND = 0.0000 1-4 VDW = 1403.6765 1-4 EEL = -1814.1513 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2535 -1.7659E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8173 ANGLE = 1261.9188 DIHED = 1411.7078 VDWAALS = -258.1852 EEL = -19790.3453 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1098 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2540 -1.7659E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8173 ANGLE = 1261.9188 DIHED = 1411.7077 VDWAALS = -258.1852 EEL = -19790.3452 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1098 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2545 -1.7659E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8173 ANGLE = 1261.9188 DIHED = 1411.7077 VDWAALS = -258.1852 EEL = -19790.3452 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1098 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -1.7659E+04 9.2114E-01 1.9579E+01 HE3 833 BOND = 126.8173 ANGLE = 1261.9188 DIHED = 1411.7077 VDWAALS = -258.1852 EEL = -19790.3452 HBOND = 0.0000 1-4 VDW = 1403.6933 1-4 EEL = -1814.1098 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2555 -1.7600E+04 9.1851E-01 1.9542E+01 HE3 833 BOND = 126.7175 ANGLE = 1261.7532 DIHED = 1412.1425 VDWAALS = -258.5335 EEL = -19731.6495 HBOND = 0.0000 1-4 VDW = 1403.6764 1-4 EEL = -1814.1515 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2560 -1.7661E+04 9.2112E-01 1.9579E+01 HE3 833 BOND = 126.8166 ANGLE = 1261.9176 DIHED = 1411.7110 VDWAALS = -258.1876 EEL = -19793.1871 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1101 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2565 -1.7661E+04 9.2112E-01 1.9579E+01 HE3 833 BOND = 126.8166 ANGLE = 1261.9175 DIHED = 1411.7111 VDWAALS = -258.1877 EEL = -19793.1873 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1101 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2570 -1.7661E+04 9.2112E-01 1.9579E+01 HE3 833 BOND = 126.8166 ANGLE = 1261.9175 DIHED = 1411.7111 VDWAALS = -258.1877 EEL = -19793.1874 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1101 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2575 -1.7661E+04 9.2112E-01 1.9579E+01 HE3 833 BOND = 126.8166 ANGLE = 1261.9175 DIHED = 1411.7111 VDWAALS = -258.1877 EEL = -19793.1874 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1101 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2580 -1.7600E+04 9.1850E-01 1.9542E+01 HE3 833 BOND = 126.7170 ANGLE = 1261.7523 DIHED = 1412.1448 VDWAALS = -258.5354 EEL = -19731.6536 HBOND = 0.0000 1-4 VDW = 1403.6763 1-4 EEL = -1814.1518 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2585 -1.7661E+04 9.2111E-01 1.9579E+01 HE3 833 BOND = 126.8162 ANGLE = 1261.9170 DIHED = 1411.7125 VDWAALS = -258.1888 EEL = -19793.1898 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2590 -1.7659E+04 9.2111E-01 1.9579E+01 HE3 833 BOND = 126.8162 ANGLE = 1261.9169 DIHED = 1411.7128 VDWAALS = -258.1892 EEL = -19790.3541 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2595 -1.7661E+04 9.2111E-01 1.9579E+01 HE3 833 BOND = 126.8162 ANGLE = 1261.9169 DIHED = 1411.7127 VDWAALS = -258.1890 EEL = -19793.1901 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -1.7659E+04 9.2111E-01 1.9579E+01 HE3 833 BOND = 126.8162 ANGLE = 1261.9169 DIHED = 1411.7127 VDWAALS = -258.1891 EEL = -19790.3540 HBOND = 0.0000 1-4 VDW = 1403.6931 1-4 EEL = -1814.1102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2605 -1.7600E+04 9.1848E-01 1.9542E+01 HE3 833 BOND = 126.7164 ANGLE = 1261.7513 DIHED = 1412.1475 VDWAALS = -258.5375 EEL = -19731.6583 HBOND = 0.0000 1-4 VDW = 1403.6762 1-4 EEL = -1814.1520 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2610 -1.7661E+04 9.2109E-01 1.9578E+01 HE3 833 BOND = 126.8155 ANGLE = 1261.9158 DIHED = 1411.7156 VDWAALS = -258.1913 EEL = -19793.1953 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1105 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2615 -1.7661E+04 9.2109E-01 1.9578E+01 HE3 833 BOND = 126.8154 ANGLE = 1261.9157 DIHED = 1411.7160 VDWAALS = -258.1917 EEL = -19793.1961 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2620 -1.7661E+04 9.2109E-01 1.9578E+01 HE3 833 BOND = 126.8154 ANGLE = 1261.9156 DIHED = 1411.7161 VDWAALS = -258.1917 EEL = -19793.1962 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2625 -1.7661E+04 9.2109E-01 1.9578E+01 HE3 833 BOND = 126.8154 ANGLE = 1261.9156 DIHED = 1411.7161 VDWAALS = -258.1917 EEL = -19793.1962 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2630 -1.7600E+04 9.1847E-01 1.9542E+01 HE3 833 BOND = 126.7158 ANGLE = 1261.7504 DIHED = 1412.1498 VDWAALS = -258.5393 EEL = -19731.6624 HBOND = 0.0000 1-4 VDW = 1403.6761 1-4 EEL = -1814.1522 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2635 -1.7661E+04 9.2108E-01 1.9578E+01 HE3 833 BOND = 126.8151 ANGLE = 1261.9151 DIHED = 1411.7174 VDWAALS = -258.1928 EEL = -19793.1986 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1107 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2640 -1.7659E+04 9.2108E-01 1.9578E+01 HE3 833 BOND = 126.8150 ANGLE = 1261.9150 DIHED = 1411.7178 VDWAALS = -258.1932 EEL = -19790.3629 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1107 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2645 -1.7661E+04 9.2108E-01 1.9578E+01 HE3 833 BOND = 126.8150 ANGLE = 1261.9150 DIHED = 1411.7177 VDWAALS = -258.1930 EEL = -19793.1989 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1107 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -1.7659E+04 9.2108E-01 1.9578E+01 HE3 833 BOND = 126.8150 ANGLE = 1261.9150 DIHED = 1411.7177 VDWAALS = -258.1931 EEL = -19790.3628 HBOND = 0.0000 1-4 VDW = 1403.6929 1-4 EEL = -1814.1107 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2655 -1.7600E+04 9.1846E-01 1.9541E+01 HE3 833 BOND = 126.7152 ANGLE = 1261.7494 DIHED = 1412.1525 VDWAALS = -258.5415 EEL = -19731.6670 HBOND = 0.0000 1-4 VDW = 1403.6760 1-4 EEL = -1814.1525 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2660 -1.7648E+04 9.2100E-01 1.9578E+01 HE3 833 BOND = 126.8142 ANGLE = 1261.9136 DIHED = 1411.7213 VDWAALS = -258.1966 EEL = -19780.1422 HBOND = 0.0000 1-4 VDW = 1403.6927 1-4 EEL = -1814.1111 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2665 -1.7661E+04 9.2106E-01 1.9578E+01 HE3 833 BOND = 126.8143 ANGLE = 1261.9137 DIHED = 1411.7210 VDWAALS = -258.1957 EEL = -19793.2049 HBOND = 0.0000 1-4 VDW = 1403.6927 1-4 EEL = -1814.1110 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2670 -1.7661E+04 9.2106E-01 1.9578E+01 HE3 833 BOND = 126.8143 ANGLE = 1261.9137 DIHED = 1411.7210 VDWAALS = -258.1957 EEL = -19793.2049 HBOND = 0.0000 1-4 VDW = 1403.6927 1-4 EEL = -1814.1110 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2675 -1.7661E+04 9.2106E-01 1.9578E+01 HE3 833 BOND = 126.8143 ANGLE = 1261.9137 DIHED = 1411.7210 VDWAALS = -258.1957 EEL = -19793.2049 HBOND = 0.0000 1-4 VDW = 1403.6927 1-4 EEL = -1814.1110 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2680 -1.7610E+04 9.1850E-01 1.9541E+01 HE3 833 BOND = 126.7155 ANGLE = 1261.7484 DIHED = 1412.1548 VDWAALS = -258.5433 EEL = -19741.8981 HBOND = 0.0000 1-4 VDW = 1403.6763 1-4 EEL = -1814.1534 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2685 -1.7648E+04 9.2035E-01 1.9569E+01 HE3 833 BOND = 126.7888 ANGLE = 1261.8710 DIHED = 1411.8326 VDWAALS = -258.2850 EEL = -19779.9635 HBOND = 0.0000 1-4 VDW = 1403.6885 1-4 EEL = -1814.1220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2690 -1.7659E+04 9.2103E-01 1.9577E+01 HE3 833 BOND = 126.8129 ANGLE = 1261.9114 DIHED = 1411.7272 VDWAALS = -258.2007 EEL = -19790.3796 HBOND = 0.0000 1-4 VDW = 1403.6925 1-4 EEL = -1814.1116 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2695 -1.7656E+04 9.2091E-01 1.9577E+01 HE3 833 BOND = 126.8121 ANGLE = 1261.9101 DIHED = 1411.7304 VDWAALS = -258.2033 EEL = -19787.3708 HBOND = 0.0000 1-4 VDW = 1403.6924 1-4 EEL = -1814.1120 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -1.7659E+04 9.2103E-01 1.9577E+01 HE3 833 BOND = 126.8129 ANGLE = 1261.9114 DIHED = 1411.7272 VDWAALS = -258.2007 EEL = -19790.3796 HBOND = 0.0000 1-4 VDW = 1403.6925 1-4 EEL = -1814.1116 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2705 -1.7613E+04 9.1846E-01 1.9541E+01 HE3 833 BOND = 126.7140 ANGLE = 1261.7460 DIHED = 1412.1610 VDWAALS = -258.5483 EEL = -19744.7452 HBOND = 0.0000 1-4 VDW = 1403.6761 1-4 EEL = -1814.1540 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2710 -1.7658E+04 9.2089E-01 1.9577E+01 HE3 833 BOND = 126.8115 ANGLE = 1261.9090 DIHED = 1411.7334 VDWAALS = -258.2055 EEL = -19790.2121 HBOND = 0.0000 1-4 VDW = 1403.6923 1-4 EEL = -1814.1122 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2715 -1.7643E+04 9.2047E-01 1.9570E+01 HE3 833 BOND = 126.7930 ANGLE = 1261.8781 DIHED = 1411.8141 VDWAALS = -258.2707 EEL = -19774.6311 HBOND = 0.0000 1-4 VDW = 1403.6892 1-4 EEL = -1814.1201 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2720 -1.7671E+04 9.2069E-01 1.9571E+01 HE3 833 BOND = 126.7960 ANGLE = 1261.8831 DIHED = 1411.8011 VDWAALS = -258.2592 EEL = -19802.8710 HBOND = 0.0000 1-4 VDW = 1403.6897 1-4 EEL = -1814.1189 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2725 -1.7671E+04 9.2069E-01 1.9571E+01 HE3 833 BOND = 126.7958 ANGLE = 1261.8828 DIHED = 1411.8019 VDWAALS = -258.2598 EEL = -19802.8724 HBOND = 0.0000 1-4 VDW = 1403.6897 1-4 EEL = -1814.1190 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2730 -1.7579E+04 9.1801E-01 1.9534E+01 HE3 833 BOND = 126.6957 ANGLE = 1261.7168 DIHED = 1412.2384 VDWAALS = -258.6111 EEL = -19710.8919 HBOND = 0.0000 1-4 VDW = 1403.6724 1-4 EEL = -1814.1610 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2735 -1.7660E+04 9.2057E-01 1.9571E+01 HE3 833 BOND = 126.7949 ANGLE = 1261.8813 DIHED = 1411.8058 VDWAALS = -258.2635 EEL = -19792.1703 HBOND = 0.0000 1-4 VDW = 1403.6895 1-4 EEL = -1814.1193 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2740 -1.7660E+04 9.2057E-01 1.9571E+01 HE3 833 BOND = 126.7949 ANGLE = 1261.8813 DIHED = 1411.8058 VDWAALS = -258.2635 EEL = -19792.1703 HBOND = 0.0000 1-4 VDW = 1403.6895 1-4 EEL = -1814.1193 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2745 -1.7660E+04 9.2057E-01 1.9571E+01 HE3 833 BOND = 126.7949 ANGLE = 1261.8812 DIHED = 1411.8059 VDWAALS = -258.2635 EEL = -19792.1704 HBOND = 0.0000 1-4 VDW = 1403.6895 1-4 EEL = -1814.1193 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -1.7660E+04 9.2057E-01 1.9571E+01 HE3 833 BOND = 126.7949 ANGLE = 1261.8812 DIHED = 1411.8059 VDWAALS = -258.2635 EEL = -19792.1704 HBOND = 0.0000 1-4 VDW = 1403.6895 1-4 EEL = -1814.1193 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2755 -1.7590E+04 9.1806E-01 1.9534E+01 HE3 833 BOND = 126.6955 ANGLE = 1261.7160 DIHED = 1412.2400 VDWAALS = -258.6107 EEL = -19722.0098 HBOND = 0.0000 1-4 VDW = 1403.6716 1-4 EEL = -1814.1611 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2760 -1.7601E+04 9.1985E-01 1.9562E+01 HE3 833 BOND = 126.7694 ANGLE = 1261.8387 DIHED = 1411.9171 VDWAALS = -258.3530 EEL = -19732.5886 HBOND = 0.0000 1-4 VDW = 1403.6849 1-4 EEL = -1814.1301 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2765 -1.7650E+04 9.2052E-01 1.9571E+01 HE3 833 BOND = 126.7939 ANGLE = 1261.8796 DIHED = 1411.8101 VDWAALS = -258.2675 EEL = -19781.6574 HBOND = 0.0000 1-4 VDW = 1403.6893 1-4 EEL = -1814.1197 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2770 -1.7643E+04 9.2044E-01 1.9570E+01 HE3 833 BOND = 126.7932 ANGLE = 1261.8784 DIHED = 1411.8134 VDWAALS = -258.2702 EEL = -19775.0355 HBOND = 0.0000 1-4 VDW = 1403.6892 1-4 EEL = -1814.1201 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2775 -1.7650E+04 9.2051E-01 1.9570E+01 HE3 833 BOND = 126.7935 ANGLE = 1261.8790 DIHED = 1411.8118 VDWAALS = -258.2689 EEL = -19781.6604 HBOND = 0.0000 1-4 VDW = 1403.6893 1-4 EEL = -1814.1199 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2780 -1.7601E+04 9.1806E-01 1.9533E+01 HE3 833 BOND = 126.6942 ANGLE = 1261.7144 DIHED = 1412.2467 VDWAALS = -258.6159 EEL = -19732.5423 HBOND = 0.0000 1-4 VDW = 1403.6712 1-4 EEL = -1814.1616 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2785 -1.7641E+04 9.2033E-01 1.9570E+01 HE3 833 BOND = 126.7919 ANGLE = 1261.8762 DIHED = 1411.8191 VDWAALS = -258.2746 EEL = -19772.9542 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2790 -1.7643E+04 9.2041E-01 1.9570E+01 HE3 833 BOND = 126.7922 ANGLE = 1261.8767 DIHED = 1411.8177 VDWAALS = -258.2736 EEL = -19775.0431 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1205 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2795 -1.7643E+04 9.2041E-01 1.9570E+01 HE3 833 BOND = 126.7921 ANGLE = 1261.8766 DIHED = 1411.8180 VDWAALS = -258.2738 EEL = -19775.0435 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1205 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -1.7643E+04 9.2041E-01 1.9570E+01 HE3 833 BOND = 126.7921 ANGLE = 1261.8766 DIHED = 1411.8180 VDWAALS = -258.2738 EEL = -19775.0435 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1205 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2805 -1.7600E+04 9.1805E-01 1.9533E+01 HE3 833 BOND = 126.6941 ANGLE = 1261.7126 DIHED = 1412.2517 VDWAALS = -258.6227 EEL = -19731.9592 HBOND = 0.0000 1-4 VDW = 1403.6721 1-4 EEL = -1814.1629 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2810 -1.7630E+04 9.2026E-01 1.9570E+01 HE3 833 BOND = 126.7917 ANGLE = 1261.8759 DIHED = 1411.8198 VDWAALS = -258.2757 EEL = -19761.8409 HBOND = 0.0000 1-4 VDW = 1403.6889 1-4 EEL = -1814.1207 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2815 -1.7641E+04 9.2032E-01 1.9570E+01 HE3 833 BOND = 126.7919 ANGLE = 1261.8762 DIHED = 1411.8192 VDWAALS = -258.2747 EEL = -19772.9543 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2820 -1.7630E+04 9.2026E-01 1.9570E+01 HE3 833 BOND = 126.7919 ANGLE = 1261.8762 DIHED = 1411.8192 VDWAALS = -258.2752 EEL = -19761.8398 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2825 -1.7641E+04 9.2032E-01 1.9570E+01 HE3 833 BOND = 126.7919 ANGLE = 1261.8762 DIHED = 1411.8192 VDWAALS = -258.2747 EEL = -19772.9543 HBOND = 0.0000 1-4 VDW = 1403.6890 1-4 EEL = -1814.1206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2830 -1.7612E+04 9.1810E-01 1.9533E+01 HE3 833 BOND = 126.6939 ANGLE = 1261.7119 DIHED = 1412.2533 VDWAALS = -258.6223 EEL = -19743.0770 HBOND = 0.0000 1-4 VDW = 1403.6713 1-4 EEL = -1814.1630 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2835 -1.7609E+04 9.1935E-01 1.9551E+01 HE3 833 BOND = 126.7418 ANGLE = 1261.7920 DIHED = 1412.0410 VDWAALS = -258.4525 EEL = -19740.4900 HBOND = 0.0000 1-4 VDW = 1403.6799 1-4 EEL = -1814.1423 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2840 -1.7654E+04 9.2038E-01 1.9569E+01 HE3 833 BOND = 126.7894 ANGLE = 1261.8721 DIHED = 1411.8299 VDWAALS = -258.2827 EEL = -19785.5851 HBOND = 0.0000 1-4 VDW = 1403.6885 1-4 EEL = -1814.1217 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2845 -1.7654E+04 9.2034E-01 1.9568E+01 HE3 833 BOND = 126.7879 ANGLE = 1261.8696 DIHED = 1411.8365 VDWAALS = -258.2880 EEL = -19785.5968 HBOND = 0.0000 1-4 VDW = 1403.6882 1-4 EEL = -1814.1223 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -1.7654E+04 9.2034E-01 1.9568E+01 HE3 833 BOND = 126.7878 ANGLE = 1261.8693 DIHED = 1411.8373 VDWAALS = -258.2886 EEL = -19785.5982 HBOND = 0.0000 1-4 VDW = 1403.6882 1-4 EEL = -1814.1224 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2855 -1.7595E+04 9.1777E-01 1.9531E+01 HE3 833 BOND = 126.6898 ANGLE = 1261.7047 DIHED = 1412.2711 VDWAALS = -258.6411 EEL = -19726.7863 HBOND = 0.0000 1-4 VDW = 1403.6703 1-4 EEL = -1814.1644 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2860 -1.7662E+04 9.2030E-01 1.9568E+01 HE3 833 BOND = 126.7873 ANGLE = 1261.8685 DIHED = 1411.8394 VDWAALS = -258.2896 EEL = -19793.7376 HBOND = 0.0000 1-4 VDW = 1403.6881 1-4 EEL = -1814.1226 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2865 -1.7662E+04 9.2030E-01 1.9568E+01 HE3 833 BOND = 126.7873 ANGLE = 1261.8684 DIHED = 1411.8395 VDWAALS = -258.2897 EEL = -19793.7378 HBOND = 0.0000 1-4 VDW = 1403.6881 1-4 EEL = -1814.1226 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2870 -1.7662E+04 9.2030E-01 1.9568E+01 HE3 833 BOND = 126.7873 ANGLE = 1261.8684 DIHED = 1411.8395 VDWAALS = -258.2897 EEL = -19793.7378 HBOND = 0.0000 1-4 VDW = 1403.6881 1-4 EEL = -1814.1226 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2875 -1.7662E+04 9.2030E-01 1.9568E+01 HE3 833 BOND = 126.7873 ANGLE = 1261.8684 DIHED = 1411.8395 VDWAALS = -258.2897 EEL = -19793.7378 HBOND = 0.0000 1-4 VDW = 1403.6881 1-4 EEL = -1814.1226 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2880 -1.7616E+04 9.1785E-01 1.9531E+01 HE3 833 BOND = 126.6902 ANGLE = 1261.7046 DIHED = 1412.2729 VDWAALS = -258.6424 EEL = -19747.5371 HBOND = 0.0000 1-4 VDW = 1403.6704 1-4 EEL = -1814.1650 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2885 -1.7616E+04 9.1957E-01 1.9558E+01 HE3 833 BOND = 126.7609 ANGLE = 1261.8238 DIHED = 1411.9570 VDWAALS = -258.3860 EEL = -19747.2710 HBOND = 0.0000 1-4 VDW = 1403.6833 1-4 EEL = -1814.1341 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2890 -1.7637E+04 9.2008E-01 1.9565E+01 HE3 833 BOND = 126.7784 ANGLE = 1261.8534 DIHED = 1411.8791 VDWAALS = -258.3229 EEL = -19768.4266 HBOND = 0.0000 1-4 VDW = 1403.6865 1-4 EEL = -1814.1265 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2895 -1.7645E+04 9.1996E-01 1.9563E+01 HE3 833 BOND = 126.7740 ANGLE = 1261.8460 DIHED = 1411.8985 VDWAALS = -258.3378 EEL = -19776.4929 HBOND = 0.0000 1-4 VDW = 1403.6857 1-4 EEL = -1814.1284 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -1.7628E+04 9.1990E-01 1.9563E+01 HE3 833 BOND = 126.7738 ANGLE = 1261.8456 DIHED = 1411.8997 VDWAALS = -258.3395 EEL = -19760.2269 HBOND = 0.0000 1-4 VDW = 1403.6857 1-4 EEL = -1814.1285 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2905 -1.7622E+04 9.1759E-01 1.9526E+01 HE3 833 BOND = 126.6739 ANGLE = 1261.6801 DIHED = 1412.3339 VDWAALS = -258.6865 EEL = -19753.1727 HBOND = 0.0000 1-4 VDW = 1403.6694 1-4 EEL = -1814.1699 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2910 -1.7636E+04 9.1919E-01 1.9553E+01 HE3 833 BOND = 126.7458 ANGLE = 1261.7991 DIHED = 1412.0212 VDWAALS = -258.4365 EEL = -19767.7560 HBOND = 0.0000 1-4 VDW = 1403.6811 1-4 EEL = -1814.1401 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2915 -1.7641E+04 9.1963E-01 1.9561E+01 HE3 833 BOND = 126.7693 ANGLE = 1261.8382 DIHED = 1411.9190 VDWAALS = -258.3541 EEL = -19772.3950 HBOND = 0.0000 1-4 VDW = 1403.6849 1-4 EEL = -1814.1303 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2920 -1.7639E+04 9.1957E-01 1.9561E+01 HE3 833 BOND = 126.7668 ANGLE = 1261.8339 DIHED = 1411.9301 VDWAALS = -258.3631 EEL = -19770.4174 HBOND = 0.0000 1-4 VDW = 1403.6845 1-4 EEL = -1814.1314 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2925 -1.7641E+04 9.1957E-01 1.9561E+01 HE3 833 BOND = 126.7669 ANGLE = 1261.8342 DIHED = 1411.9295 VDWAALS = -258.3625 EEL = -19772.4136 HBOND = 0.0000 1-4 VDW = 1403.6845 1-4 EEL = -1814.1313 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2930 -1.7622E+04 9.1776E-01 1.9523E+01 HE3 833 BOND = 126.6689 ANGLE = 1261.6698 DIHED = 1412.3637 VDWAALS = -258.7122 EEL = -19753.6284 HBOND = 0.0000 1-4 VDW = 1403.6673 1-4 EEL = -1814.1737 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2935 -1.7641E+04 9.1955E-01 1.9560E+01 HE3 833 BOND = 126.7660 ANGLE = 1261.8327 DIHED = 1411.9333 VDWAALS = -258.3655 EEL = -19772.4204 HBOND = 0.0000 1-4 VDW = 1403.6844 1-4 EEL = -1814.1317 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2940 -1.7641E+04 9.1955E-01 1.9560E+01 HE3 833 BOND = 126.7660 ANGLE = 1261.8326 DIHED = 1411.9337 VDWAALS = -258.3658 EEL = -19772.4210 HBOND = 0.0000 1-4 VDW = 1403.6844 1-4 EEL = -1814.1318 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2945 -1.7639E+04 9.1955E-01 1.9560E+01 HE3 833 BOND = 126.7659 ANGLE = 1261.8325 DIHED = 1411.9338 VDWAALS = -258.3660 EEL = -19770.4240 HBOND = 0.0000 1-4 VDW = 1403.6844 1-4 EEL = -1814.1318 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -1.7641E+04 9.1955E-01 1.9560E+01 HE3 833 BOND = 126.7659 ANGLE = 1261.8326 DIHED = 1411.9337 VDWAALS = -258.3659 EEL = -19772.4212 HBOND = 0.0000 1-4 VDW = 1403.6844 1-4 EEL = -1814.1318 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2955 -1.7622E+04 9.1774E-01 1.9523E+01 HE3 833 BOND = 126.6682 ANGLE = 1261.6685 DIHED = 1412.3671 VDWAALS = -258.7150 EEL = -19753.6345 HBOND = 0.0000 1-4 VDW = 1403.6672 1-4 EEL = -1814.1740 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2960 -1.7641E+04 9.1954E-01 1.9560E+01 HE3 833 BOND = 126.7654 ANGLE = 1261.8317 DIHED = 1411.9361 VDWAALS = -258.3678 EEL = -19772.4253 HBOND = 0.0000 1-4 VDW = 1403.6843 1-4 EEL = -1814.1320 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2965 -1.7641E+04 9.1954E-01 1.9560E+01 HE3 833 BOND = 126.7654 ANGLE = 1261.8316 DIHED = 1411.9361 VDWAALS = -258.3678 EEL = -19772.4254 HBOND = 0.0000 1-4 VDW = 1403.6843 1-4 EEL = -1814.1320 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2970 -1.7641E+04 9.1953E-01 1.9560E+01 HE3 833 BOND = 126.7653 ANGLE = 1261.8316 DIHED = 1411.9363 VDWAALS = -258.3680 EEL = -19772.4258 HBOND = 0.0000 1-4 VDW = 1403.6843 1-4 EEL = -1814.1320 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2975 -1.7641E+04 9.1953E-01 1.9560E+01 HE3 833 BOND = 126.7653 ANGLE = 1261.8315 DIHED = 1411.9364 VDWAALS = -258.3680 EEL = -19772.4259 HBOND = 0.0000 1-4 VDW = 1403.6843 1-4 EEL = -1814.1320 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2980 -1.7638E+04 9.1779E-01 1.9522E+01 HE3 833 BOND = 126.6675 ANGLE = 1261.6677 DIHED = 1412.3700 VDWAALS = -258.7168 EEL = -19769.9088 HBOND = 0.0000 1-4 VDW = 1403.6678 1-4 EEL = -1814.1736 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2985 -1.7634E+04 9.1697E-01 1.9508E+01 HE3 833 BOND = 126.6315 ANGLE = 1261.6077 DIHED = 1412.5299 VDWAALS = -258.8451 EEL = -19765.8076 HBOND = 0.0000 1-4 VDW = 1403.6618 1-4 EEL = -1814.1889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2990 -1.7638E+04 9.1769E-01 1.9521E+01 HE3 833 BOND = 126.6634 ANGLE = 1261.6609 DIHED = 1412.3882 VDWAALS = -258.7313 EEL = -19769.9410 HBOND = 0.0000 1-4 VDW = 1403.6671 1-4 EEL = -1814.1753 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2995 -1.7639E+04 9.1761E-01 1.9519E+01 HE3 833 BOND = 126.6599 ANGLE = 1261.6551 DIHED = 1412.4036 VDWAALS = -258.7436 EEL = -19769.9684 HBOND = 0.0000 1-4 VDW = 1403.6666 1-4 EEL = -1814.1768 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -1.7630E+04 9.1763E-01 1.9519E+01 HE3 833 BOND = 126.6596 ANGLE = 1261.6545 DIHED = 1412.4051 VDWAALS = -258.7455 EEL = -19761.8353 HBOND = 0.0000 1-4 VDW = 1403.6665 1-4 EEL = -1814.1769 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3005 -1.7631E+04 9.1487E-01 1.9479E+01 HE3 833 BOND = 126.5578 ANGLE = 1261.4891 DIHED = 1412.8476 VDWAALS = -259.1010 EEL = -19761.9404 HBOND = 0.0000 1-4 VDW = 1403.6499 1-4 EEL = -1814.2167 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3010 -1.7631E+04 9.1484E-01 1.9479E+01 HE3 833 BOND = 126.5563 ANGLE = 1261.4866 DIHED = 1412.8543 VDWAALS = -259.1064 EEL = -19761.9522 HBOND = 0.0000 1-4 VDW = 1403.6497 1-4 EEL = -1814.2173 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3015 -1.7631E+04 9.1483E-01 1.9479E+01 HE3 833 BOND = 126.5559 ANGLE = 1261.4860 DIHED = 1412.8558 VDWAALS = -259.1076 EEL = -19761.9548 HBOND = 0.0000 1-4 VDW = 1403.6496 1-4 EEL = -1814.2174 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3020 -1.7631E+04 9.1483E-01 1.9479E+01 HE3 833 BOND = 126.5559 ANGLE = 1261.4859 DIHED = 1412.8562 VDWAALS = -259.1080 EEL = -19761.9555 HBOND = 0.0000 1-4 VDW = 1403.6496 1-4 EEL = -1814.2175 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3025 -1.7631E+04 9.1483E-01 1.9479E+01 HE3 833 BOND = 126.5558 ANGLE = 1261.4858 DIHED = 1412.8563 VDWAALS = -259.1080 EEL = -19761.9556 HBOND = 0.0000 1-4 VDW = 1403.6496 1-4 EEL = -1814.2175 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3030 -1.7642E+04 9.1238E-01 1.9437E+01 HE3 833 BOND = 126.4543 ANGLE = 1261.3226 DIHED = 1413.3033 VDWAALS = -259.4657 EEL = -19773.0716 HBOND = 0.0000 1-4 VDW = 1403.6334 1-4 EEL = -1814.2598 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3035 -1.7644E+04 9.1118E-01 1.9476E+01 HE3 833 BOND = 126.3959 ANGLE = 1261.2292 DIHED = 1413.5614 VDWAALS = -259.6713 EEL = -19774.8843 HBOND = 0.0000 1-4 VDW = 1403.6242 1-4 EEL = -1814.2841 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3040 -1.7644E+04 9.1115E-01 1.9475E+01 HE3 833 BOND = 126.3945 ANGLE = 1261.2271 DIHED = 1413.5674 VDWAALS = -259.6761 EEL = -19774.8949 HBOND = 0.0000 1-4 VDW = 1403.6239 1-4 EEL = -1814.2847 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3045 -1.7644E+04 9.1113E-01 1.9475E+01 HE3 833 BOND = 126.3939 ANGLE = 1261.2260 DIHED = 1413.5703 VDWAALS = -259.6784 EEL = -19774.9001 HBOND = 0.0000 1-4 VDW = 1403.6238 1-4 EEL = -1814.2850 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -1.7644E+04 9.1113E-01 1.9475E+01 HE3 833 BOND = 126.3939 ANGLE = 1261.2260 DIHED = 1413.5703 VDWAALS = -259.6784 EEL = -19774.9001 HBOND = 0.0000 1-4 VDW = 1403.6238 1-4 EEL = -1814.2850 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3055 -1.7607E+04 9.0871E-01 1.9423E+01 HE3 833 BOND = 126.2859 ANGLE = 1261.0467 DIHED = 1414.0539 VDWAALS = -260.0665 EEL = -19737.9405 HBOND = 0.0000 1-4 VDW = 1403.6068 1-4 EEL = -1814.3272 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3060 -1.7647E+04 9.1082E-01 1.9470E+01 HE3 833 BOND = 126.3833 ANGLE = 1261.2084 DIHED = 1413.6175 VDWAALS = -259.7163 EEL = -19777.5762 HBOND = 0.0000 1-4 VDW = 1403.6222 1-4 EEL = -1814.2891 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3065 -1.7656E+04 9.1084E-01 1.9470E+01 HE3 833 BOND = 126.3835 ANGLE = 1261.2086 DIHED = 1413.6169 VDWAALS = -259.7158 EEL = -19786.6680 HBOND = 0.0000 1-4 VDW = 1403.6222 1-4 EEL = -1814.2890 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3070 -1.7656E+04 9.1084E-01 1.9470E+01 HE3 833 BOND = 126.3834 ANGLE = 1261.2085 DIHED = 1413.6172 VDWAALS = -259.7161 EEL = -19786.6685 HBOND = 0.0000 1-4 VDW = 1403.6222 1-4 EEL = -1814.2891 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3075 -1.7656E+04 9.1084E-01 1.9470E+01 HE3 833 BOND = 126.3834 ANGLE = 1261.2085 DIHED = 1413.6172 VDWAALS = -259.7161 EEL = -19786.6685 HBOND = 0.0000 1-4 VDW = 1403.6222 1-4 EEL = -1814.2891 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3080 -1.7616E+04 9.0872E-01 1.9423E+01 HE3 833 BOND = 126.2857 ANGLE = 1261.0464 DIHED = 1414.0549 VDWAALS = -260.0672 EEL = -19747.0352 HBOND = 0.0000 1-4 VDW = 1403.6067 1-4 EEL = -1814.3271 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3085 -1.7639E+04 9.1026E-01 1.9458E+01 HE3 833 BOND = 126.3581 ANGLE = 1261.1665 DIHED = 1413.7303 VDWAALS = -259.8063 EEL = -19769.5798 HBOND = 0.0000 1-4 VDW = 1403.6182 1-4 EEL = -1814.2989 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3090 -1.7659E+04 9.1080E-01 1.9469E+01 HE3 833 BOND = 126.3821 ANGLE = 1261.2063 DIHED = 1413.6231 VDWAALS = -259.7207 EEL = -19789.5152 HBOND = 0.0000 1-4 VDW = 1403.6220 1-4 EEL = -1814.2896 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3095 -1.7653E+04 9.1078E-01 1.9469E+01 HE3 833 BOND = 126.3813 ANGLE = 1261.2051 DIHED = 1413.6265 VDWAALS = -259.7234 EEL = -19784.2708 HBOND = 0.0000 1-4 VDW = 1403.6218 1-4 EEL = -1814.2899 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -1.7653E+04 9.1079E-01 1.9469E+01 HE3 833 BOND = 126.3819 ANGLE = 1261.2060 DIHED = 1413.6240 VDWAALS = -259.7215 EEL = -19784.2665 HBOND = 0.0000 1-4 VDW = 1403.6219 1-4 EEL = -1814.2897 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3105 -1.7619E+04 9.0867E-01 1.9422E+01 HE3 833 BOND = 126.2836 ANGLE = 1261.0429 DIHED = 1414.0644 VDWAALS = -260.0749 EEL = -19749.6086 HBOND = 0.0000 1-4 VDW = 1403.6064 1-4 EEL = -1814.3279 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3110 -1.7644E+04 9.1075E-01 1.9469E+01 HE3 833 BOND = 126.3809 ANGLE = 1261.2044 DIHED = 1413.6282 VDWAALS = -259.7248 EEL = -19775.1811 HBOND = 0.0000 1-4 VDW = 1403.6218 1-4 EEL = -1814.2900 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3115 -1.7650E+04 9.1076E-01 1.9469E+01 HE3 833 BOND = 126.3811 ANGLE = 1261.2047 DIHED = 1413.6276 VDWAALS = -259.7243 EEL = -19780.4303 HBOND = 0.0000 1-4 VDW = 1403.6218 1-4 EEL = -1814.2900 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3120 -1.7650E+04 9.1076E-01 1.9469E+01 HE3 833 BOND = 126.3811 ANGLE = 1261.2047 DIHED = 1413.6276 VDWAALS = -259.7243 EEL = -19780.4303 HBOND = 0.0000 1-4 VDW = 1403.6218 1-4 EEL = -1814.2900 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3125 -1.7650E+04 9.1076E-01 1.9469E+01 HE3 833 BOND = 126.3811 ANGLE = 1261.2047 DIHED = 1413.6276 VDWAALS = -259.7243 EEL = -19780.4303 HBOND = 0.0000 1-4 VDW = 1403.6218 1-4 EEL = -1814.2900 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3130 -1.7624E+04 9.0867E-01 1.9422E+01 HE3 833 BOND = 126.2832 ANGLE = 1261.0425 DIHED = 1414.0653 VDWAALS = -260.0756 EEL = -19754.8607 HBOND = 0.0000 1-4 VDW = 1403.6064 1-4 EEL = -1814.3278 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3135 -1.7639E+04 9.1020E-01 1.9457E+01 HE3 833 BOND = 126.3553 ANGLE = 1261.1618 DIHED = 1413.7429 VDWAALS = -259.8165 EEL = -19769.3189 HBOND = 0.0000 1-4 VDW = 1403.6177 1-4 EEL = -1814.2999 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3140 -1.7650E+04 9.1076E-01 1.9468E+01 HE3 833 BOND = 126.3789 ANGLE = 1261.2010 DIHED = 1413.6374 VDWAALS = -259.7323 EEL = -19780.4648 HBOND = 0.0000 1-4 VDW = 1403.6215 1-4 EEL = -1814.2908 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3145 -1.7643E+04 9.1064E-01 1.9465E+01 HE3 833 BOND = 126.3734 ANGLE = 1261.1918 DIHED = 1413.6621 VDWAALS = -259.7520 EEL = -19773.5124 HBOND = 0.0000 1-4 VDW = 1403.6206 1-4 EEL = -1814.2930 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -1.7650E+04 9.1063E-01 1.9465E+01 HE3 833 BOND = 126.3735 ANGLE = 1261.1921 DIHED = 1413.6613 VDWAALS = -259.7513 EEL = -19780.7285 HBOND = 0.0000 1-4 VDW = 1403.6206 1-4 EEL = -1814.2929 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3155 -1.7619E+04 9.0843E-01 1.9418E+01 HE3 833 BOND = 126.2753 ANGLE = 1261.0291 DIHED = 1414.1011 VDWAALS = -260.1042 EEL = -19749.1849 HBOND = 0.0000 1-4 VDW = 1403.6052 1-4 EEL = -1814.3317 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3160 -1.7647E+04 9.1060E-01 1.9465E+01 HE3 833 BOND = 126.3728 ANGLE = 1261.1908 DIHED = 1413.6647 VDWAALS = -259.7540 EEL = -19778.0925 HBOND = 0.0000 1-4 VDW = 1403.6205 1-4 EEL = -1814.2932 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3165 -1.7650E+04 9.1061E-01 1.9465E+01 HE3 833 BOND = 126.3729 ANGLE = 1261.1910 DIHED = 1413.6643 VDWAALS = -259.7538 EEL = -19780.7338 HBOND = 0.0000 1-4 VDW = 1403.6205 1-4 EEL = -1814.2932 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3170 -1.7650E+04 9.1061E-01 1.9465E+01 HE3 833 BOND = 126.3728 ANGLE = 1261.1909 DIHED = 1413.6644 VDWAALS = -259.7538 EEL = -19780.7339 HBOND = 0.0000 1-4 VDW = 1403.6205 1-4 EEL = -1814.2932 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3175 -1.7647E+04 9.1060E-01 1.9465E+01 HE3 833 BOND = 126.3728 ANGLE = 1261.1909 DIHED = 1413.6644 VDWAALS = -259.7538 EEL = -19778.0921 HBOND = 0.0000 1-4 VDW = 1403.6205 1-4 EEL = -1814.2932 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3180 -1.7618E+04 9.0848E-01 1.9418E+01 HE3 833 BOND = 126.2750 ANGLE = 1261.0287 DIHED = 1414.1024 VDWAALS = -260.1052 EEL = -19748.3498 HBOND = 0.0000 1-4 VDW = 1403.6051 1-4 EEL = -1814.3317 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3185 -1.7617E+04 9.0901E-01 1.9430E+01 HE3 833 BOND = 126.2986 ANGLE = 1261.0678 DIHED = 1413.9965 VDWAALS = -260.0208 EEL = -19747.9890 HBOND = 0.0000 1-4 VDW = 1403.6088 1-4 EEL = -1814.3224 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3190 -1.7633E+04 9.0927E-01 1.9437E+01 HE3 833 BOND = 126.3134 ANGLE = 1261.0922 DIHED = 1413.9305 VDWAALS = -259.9674 EEL = -19763.6740 HBOND = 0.0000 1-4 VDW = 1403.6111 1-4 EEL = -1814.3166 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3195 -1.7657E+04 9.0932E-01 1.9438E+01 HE3 833 BOND = 126.3148 ANGLE = 1261.0946 DIHED = 1413.9240 VDWAALS = -259.9608 EEL = -19787.9629 HBOND = 0.0000 1-4 VDW = 1403.6113 1-4 EEL = -1814.3160 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -1.7649E+04 9.0932E-01 1.9437E+01 HE3 833 BOND = 126.3145 ANGLE = 1261.0941 DIHED = 1413.9252 VDWAALS = -259.9625 EEL = -19779.9328 HBOND = 0.0000 1-4 VDW = 1403.6113 1-4 EEL = -1814.3161 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3205 -1.7596E+04 9.0723E-01 1.9389E+01 HE3 833 BOND = 126.2132 ANGLE = 1260.9300 DIHED = 1414.3732 VDWAALS = -260.3224 EEL = -19726.8683 HBOND = 0.0000 1-4 VDW = 1403.5956 1-4 EEL = -1814.3543 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3210 -1.7641E+04 9.0922E-01 1.9436E+01 HE3 833 BOND = 126.3119 ANGLE = 1261.0900 DIHED = 1413.9366 VDWAALS = -259.9716 EEL = -19771.7171 HBOND = 0.0000 1-4 VDW = 1403.6109 1-4 EEL = -1814.3171 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3215 -1.7657E+04 9.0925E-01 1.9436E+01 HE3 833 BOND = 126.3120 ANGLE = 1261.0901 DIHED = 1413.9362 VDWAALS = -259.9706 EEL = -19787.9844 HBOND = 0.0000 1-4 VDW = 1403.6109 1-4 EEL = -1814.3171 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3220 -1.7657E+04 9.0925E-01 1.9436E+01 HE3 833 BOND = 126.3120 ANGLE = 1261.0901 DIHED = 1413.9363 VDWAALS = -259.9706 EEL = -19787.9845 HBOND = 0.0000 1-4 VDW = 1403.6109 1-4 EEL = -1814.3171 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3225 -1.7641E+04 9.0922E-01 1.9436E+01 HE3 833 BOND = 126.3120 ANGLE = 1261.0901 DIHED = 1413.9363 VDWAALS = -259.9714 EEL = -19771.7165 HBOND = 0.0000 1-4 VDW = 1403.6109 1-4 EEL = -1814.3171 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3230 -1.7596E+04 9.0721E-01 1.9388E+01 HE3 833 BOND = 126.2125 ANGLE = 1260.9289 DIHED = 1414.3762 VDWAALS = -260.3248 EEL = -19726.8735 HBOND = 0.0000 1-4 VDW = 1403.5955 1-4 EEL = -1814.3545 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3235 -1.7657E+04 9.0924E-01 1.9436E+01 HE3 833 BOND = 126.3116 ANGLE = 1261.0893 DIHED = 1413.9383 VDWAALS = -259.9723 EEL = -19787.9881 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3173 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3240 -1.7657E+04 9.0924E-01 1.9436E+01 HE3 833 BOND = 126.3116 ANGLE = 1261.0893 DIHED = 1413.9383 VDWAALS = -259.9723 EEL = -19787.9881 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3173 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3245 -1.7657E+04 9.0924E-01 1.9436E+01 HE3 833 BOND = 126.3116 ANGLE = 1261.0893 DIHED = 1413.9383 VDWAALS = -259.9723 EEL = -19787.9881 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3173 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -1.7657E+04 9.0924E-01 1.9436E+01 HE3 833 BOND = 126.3116 ANGLE = 1261.0893 DIHED = 1413.9383 VDWAALS = -259.9723 EEL = -19787.9882 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3173 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3255 -1.7596E+04 9.0720E-01 1.9388E+01 HE3 833 BOND = 126.2122 ANGLE = 1260.9283 DIHED = 1414.3778 VDWAALS = -260.3261 EEL = -19726.6631 HBOND = 0.0000 1-4 VDW = 1403.5955 1-4 EEL = -1814.3547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3260 -1.7657E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3112 ANGLE = 1261.0888 DIHED = 1413.9399 VDWAALS = -259.9735 EEL = -19787.9909 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3174 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3265 -1.7657E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3112 ANGLE = 1261.0888 DIHED = 1413.9399 VDWAALS = -259.9735 EEL = -19787.9909 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3174 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3270 -1.7657E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3112 ANGLE = 1261.0888 DIHED = 1413.9399 VDWAALS = -259.9735 EEL = -19787.9909 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3174 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3275 -1.7657E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3112 ANGLE = 1261.0888 DIHED = 1413.9399 VDWAALS = -259.9735 EEL = -19787.9909 HBOND = 0.0000 1-4 VDW = 1403.6108 1-4 EEL = -1814.3174 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3280 -1.7613E+04 9.0723E-01 1.9388E+01 HE3 833 BOND = 126.2112 ANGLE = 1260.9283 DIHED = 1414.3796 VDWAALS = -260.3262 EEL = -19742.9337 HBOND = 0.0000 1-4 VDW = 1403.5951 1-4 EEL = -1814.3547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3285 -1.7643E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3104 ANGLE = 1261.0875 DIHED = 1413.9433 VDWAALS = -259.9769 EEL = -19773.4611 HBOND = 0.0000 1-4 VDW = 1403.6107 1-4 EEL = -1814.3177 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3290 -1.7649E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3107 ANGLE = 1261.0879 DIHED = 1413.9422 VDWAALS = -259.9760 EEL = -19779.9628 HBOND = 0.0000 1-4 VDW = 1403.6107 1-4 EEL = -1814.3176 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3295 -1.7649E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3107 ANGLE = 1261.0879 DIHED = 1413.9423 VDWAALS = -259.9762 EEL = -19779.9630 HBOND = 0.0000 1-4 VDW = 1403.6107 1-4 EEL = -1814.3176 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -1.7649E+04 9.0923E-01 1.9436E+01 HE3 833 BOND = 126.3107 ANGLE = 1261.0879 DIHED = 1413.9423 VDWAALS = -259.9762 EEL = -19779.9630 HBOND = 0.0000 1-4 VDW = 1403.6107 1-4 EEL = -1814.3176 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3305 -1.7613E+04 9.0721E-01 1.9388E+01 HE3 833 BOND = 126.2105 ANGLE = 1260.9271 DIHED = 1414.3829 VDWAALS = -260.3289 EEL = -19742.9395 HBOND = 0.0000 1-4 VDW = 1403.5950 1-4 EEL = -1814.3550 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3310 -1.7619E+04 9.0929E-01 1.9435E+01 HE3 833 BOND = 126.3102 ANGLE = 1261.0871 DIHED = 1413.9445 VDWAALS = -259.9785 EEL = -19750.1152 HBOND = 0.0000 1-4 VDW = 1403.6106 1-4 EEL = -1814.3178 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3315 -1.7641E+04 9.0918E-01 1.9435E+01 HE3 833 BOND = 126.3102 ANGLE = 1261.0871 DIHED = 1413.9444 VDWAALS = -259.9778 EEL = -19771.7308 HBOND = 0.0000 1-4 VDW = 1403.6106 1-4 EEL = -1814.3178 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3320 -1.7635E+04 9.0918E-01 1.9435E+01 HE3 833 BOND = 126.3102 ANGLE = 1261.0871 DIHED = 1413.9445 VDWAALS = -259.9779 EEL = -19765.2272 HBOND = 0.0000 1-4 VDW = 1403.6106 1-4 EEL = -1814.3178 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3325 -1.7641E+04 9.0918E-01 1.9435E+01 HE3 833 BOND = 126.3102 ANGLE = 1261.0871 DIHED = 1413.9445 VDWAALS = -259.9779 EEL = -19771.7309 HBOND = 0.0000 1-4 VDW = 1403.6106 1-4 EEL = -1814.3178 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3330 -1.7634E+04 9.0709E-01 1.9388E+01 HE3 833 BOND = 126.2113 ANGLE = 1260.9272 DIHED = 1414.3837 VDWAALS = -260.3324 EEL = -19764.5552 HBOND = 0.0000 1-4 VDW = 1403.5941 1-4 EEL = -1814.3553 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3335 -1.7685E+04 8.7835E-01 1.8483E+01 HE3 833 BOND = 124.7929 ANGLE = 1258.7647 DIHED = 1420.8588 VDWAALS = -265.4636 EEL = -19812.7725 HBOND = 0.0000 1-4 VDW = 1403.3653 1-4 EEL = -1814.8909 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3340 -1.7715E+04 8.6431E-01 1.8019E+01 H 3737 BOND = 124.2035 ANGLE = 1257.9353 DIHED = 1423.6674 VDWAALS = -267.6358 EEL = -19841.3417 HBOND = 0.0000 1-4 VDW = 1403.2741 1-4 EEL = -1815.1136 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3345 -1.7716E+04 8.6485E-01 1.8031E+01 H 3737 BOND = 124.2219 ANGLE = 1257.9606 DIHED = 1423.5784 VDWAALS = -267.5674 EEL = -19842.5489 HBOND = 0.0000 1-4 VDW = 1403.2769 1-4 EEL = -1815.1066 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -1.7716E+04 8.6484E-01 1.8030E+01 H 3737 BOND = 124.2213 ANGLE = 1257.9598 DIHED = 1423.5812 VDWAALS = -267.5695 EEL = -19842.5535 HBOND = 0.0000 1-4 VDW = 1403.2768 1-4 EEL = -1815.1069 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3355 -1.7701E+04 8.5955E-01 1.8001E+01 H 3737 BOND = 124.0538 ANGLE = 1257.6982 DIHED = 1424.3523 VDWAALS = -268.1932 EEL = -19827.1403 HBOND = 0.0000 1-4 VDW = 1403.2629 1-4 EEL = -1815.1879 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3360 -1.7704E+04 8.6269E-01 1.8020E+01 H 3737 BOND = 124.1518 ANGLE = 1257.8516 DIHED = 1423.8995 VDWAALS = -267.8276 EEL = -19829.8032 HBOND = 0.0000 1-4 VDW = 1403.2711 1-4 EEL = -1815.1404 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3365 -1.7704E+04 8.6270E-01 1.8020E+01 H 3737 BOND = 124.1522 ANGLE = 1257.8522 DIHED = 1423.8978 VDWAALS = -267.8263 EEL = -19830.3894 HBOND = 0.0000 1-4 VDW = 1403.2711 1-4 EEL = -1815.1402 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3370 -1.7704E+04 8.6270E-01 1.8020E+01 H 3737 BOND = 124.1520 ANGLE = 1257.8519 DIHED = 1423.8986 VDWAALS = -267.8270 EEL = -19830.3908 HBOND = 0.0000 1-4 VDW = 1403.2711 1-4 EEL = -1815.1403 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3375 -1.7704E+04 8.6270E-01 1.8020E+01 H 3737 BOND = 124.1520 ANGLE = 1257.8519 DIHED = 1423.8986 VDWAALS = -267.8270 EEL = -19830.3908 HBOND = 0.0000 1-4 VDW = 1403.2711 1-4 EEL = -1815.1403 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3380 -1.7701E+04 8.5949E-01 1.8000E+01 H 3737 BOND = 124.0519 ANGLE = 1257.6953 DIHED = 1424.3610 VDWAALS = -268.2003 EEL = -19827.1550 HBOND = 0.0000 1-4 VDW = 1403.2628 1-4 EEL = -1815.1888 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3385 -1.7707E+04 8.6088E-01 1.8009E+01 H 3737 BOND = 124.0961 ANGLE = 1257.7644 DIHED = 1424.1565 VDWAALS = -268.0349 EEL = -19833.1202 HBOND = 0.0000 1-4 VDW = 1403.2664 1-4 EEL = -1815.1674 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3390 -1.7707E+04 8.6052E-01 1.8007E+01 H 3737 BOND = 124.0833 ANGLE = 1257.7444 DIHED = 1424.2156 VDWAALS = -268.0826 EEL = -19833.3499 HBOND = 0.0000 1-4 VDW = 1403.2654 1-4 EEL = -1815.1736 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3395 -1.7707E+04 8.6052E-01 1.8007E+01 H 3737 BOND = 124.0832 ANGLE = 1257.7442 DIHED = 1424.2162 VDWAALS = -268.0831 EEL = -19833.3511 HBOND = 0.0000 1-4 VDW = 1403.2654 1-4 EEL = -1815.1737 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -1.7707E+04 8.6052E-01 1.8007E+01 H 3737 BOND = 124.0831 ANGLE = 1257.7441 DIHED = 1424.2165 VDWAALS = -268.0833 EEL = -19833.3514 HBOND = 0.0000 1-4 VDW = 1403.2654 1-4 EEL = -1815.1737 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3405 -1.7720E+04 8.5703E-01 1.7984E+01 H 3737 BOND = 123.9821 ANGLE = 1257.5840 DIHED = 1424.6912 VDWAALS = -268.4656 EEL = -19846.2673 HBOND = 0.0000 1-4 VDW = 1403.2570 1-4 EEL = -1815.2238 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3410 -1.7714E+04 8.5651E-01 1.7981E+01 H 3737 BOND = 123.9693 ANGLE = 1257.5637 DIHED = 1424.7515 VDWAALS = -268.5142 EEL = -19840.1293 HBOND = 0.0000 1-4 VDW = 1403.2560 1-4 EEL = -1815.2302 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3415 -1.7721E+04 8.5676E-01 1.7981E+01 H 3737 BOND = 123.9722 ANGLE = 1257.5683 DIHED = 1424.7379 VDWAALS = -268.5032 EEL = -19846.3456 HBOND = 0.0000 1-4 VDW = 1403.2562 1-4 EEL = -1815.2288 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3420 -1.7721E+04 8.5675E-01 1.7981E+01 H 3737 BOND = 123.9718 ANGLE = 1257.5677 DIHED = 1424.7396 VDWAALS = -268.5045 EEL = -19846.3485 HBOND = 0.0000 1-4 VDW = 1403.2562 1-4 EEL = -1815.2289 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3425 -1.7714E+04 8.5657E-01 1.7981E+01 H 3737 BOND = 123.9717 ANGLE = 1257.5675 DIHED = 1424.7402 VDWAALS = -268.5050 EEL = -19840.1103 HBOND = 0.0000 1-4 VDW = 1403.2562 1-4 EEL = -1815.2290 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3430 -1.7699E+04 8.5352E-01 1.7952E+01 H 3737 BOND = 123.8691 ANGLE = 1257.4039 DIHED = 1425.2283 VDWAALS = -268.8990 EEL = -19824.7262 HBOND = 0.0000 1-4 VDW = 1403.2466 1-4 EEL = -1815.2789 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3435 -1.7687E+04 8.5364E-01 1.7948E+01 H 3737 BOND = 123.8537 ANGLE = 1257.3795 DIHED = 1425.3014 VDWAALS = -268.9576 EEL = -19812.4070 HBOND = 0.0000 1-4 VDW = 1403.2452 1-4 EEL = -1815.2863 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3440 -1.7699E+04 8.5344E-01 1.7952E+01 H 3737 BOND = 123.8660 ANGLE = 1257.3990 DIHED = 1425.2431 VDWAALS = -268.9108 EEL = -19824.7509 HBOND = 0.0000 1-4 VDW = 1403.2463 1-4 EEL = -1815.2804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3445 -1.7699E+04 8.5344E-01 1.7951E+01 H 3737 BOND = 123.8658 ANGLE = 1257.3987 DIHED = 1425.2438 VDWAALS = -268.9114 EEL = -19824.7520 HBOND = 0.0000 1-4 VDW = 1403.2463 1-4 EEL = -1815.2804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -1.7699E+04 8.5343E-01 1.7951E+01 H 3737 BOND = 123.8654 ANGLE = 1257.3981 DIHED = 1425.2456 VDWAALS = -268.9129 EEL = -19824.7552 HBOND = 0.0000 1-4 VDW = 1403.2462 1-4 EEL = -1815.2806 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3455 -1.7666E+04 8.5113E-01 1.7918E+01 H 3737 BOND = 123.7650 ANGLE = 1257.2384 DIHED = 1425.7301 VDWAALS = -269.3033 EEL = -19791.4788 HBOND = 0.0000 1-4 VDW = 1403.2355 1-4 EEL = -1815.3318 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3460 -1.7687E+04 8.5384E-01 1.7950E+01 H 3737 BOND = 123.8613 ANGLE = 1257.3916 DIHED = 1425.2653 VDWAALS = -268.9287 EEL = -19812.8719 HBOND = 0.0000 1-4 VDW = 1403.2458 1-4 EEL = -1815.2827 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3465 -1.7687E+04 8.5384E-01 1.7950E+01 H 3737 BOND = 123.8613 ANGLE = 1257.3916 DIHED = 1425.2653 VDWAALS = -268.9287 EEL = -19812.8719 HBOND = 0.0000 1-4 VDW = 1403.2458 1-4 EEL = -1815.2827 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3470 -1.7687E+04 8.5384E-01 1.7950E+01 H 3737 BOND = 123.8613 ANGLE = 1257.3915 DIHED = 1425.2655 VDWAALS = -268.9289 EEL = -19812.8724 HBOND = 0.0000 1-4 VDW = 1403.2458 1-4 EEL = -1815.2827 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3475 -1.7687E+04 8.5384E-01 1.7950E+01 H 3737 BOND = 123.8613 ANGLE = 1257.3915 DIHED = 1425.2656 VDWAALS = -268.9289 EEL = -19812.8724 HBOND = 0.0000 1-4 VDW = 1403.2458 1-4 EEL = -1815.2827 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3480 -1.7676E+04 8.5115E-01 1.7918E+01 H 3737 BOND = 123.7639 ANGLE = 1257.2356 DIHED = 1425.7333 VDWAALS = -269.3052 EEL = -19801.6463 HBOND = 0.0000 1-4 VDW = 1403.2358 1-4 EEL = -1815.3322 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3485 -1.7685E+04 8.5294E-01 1.7939E+01 H 3737 BOND = 123.8266 ANGLE = 1257.3358 DIHED = 1425.4322 VDWAALS = -269.0632 EEL = -19809.9919 HBOND = 0.0000 1-4 VDW = 1403.2422 1-4 EEL = -1815.3004 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3490 -1.7684E+04 8.5314E-01 1.7942E+01 H 3737 BOND = 123.8343 ANGLE = 1257.3482 DIHED = 1425.3951 VDWAALS = -269.0334 EEL = -19809.9300 HBOND = 0.0000 1-4 VDW = 1403.2430 1-4 EEL = -1815.2964 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3495 -1.7692E+04 8.5322E-01 1.7942E+01 H 3737 BOND = 123.8352 ANGLE = 1257.3497 DIHED = 1425.3905 VDWAALS = -269.0291 EEL = -19817.6933 HBOND = 0.0000 1-4 VDW = 1403.2431 1-4 EEL = -1815.2960 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -1.7692E+04 8.5321E-01 1.7942E+01 H 3737 BOND = 123.8350 ANGLE = 1257.3494 DIHED = 1425.3915 VDWAALS = -269.0299 EEL = -19817.6949 HBOND = 0.0000 1-4 VDW = 1403.2431 1-4 EEL = -1815.2961 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3505 -1.7667E+04 8.5042E-01 1.7908E+01 H 3737 BOND = 123.7372 ANGLE = 1257.1943 DIHED = 1425.8641 VDWAALS = -269.4104 EEL = -19791.9945 HBOND = 0.0000 1-4 VDW = 1403.2327 1-4 EEL = -1815.3461 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3510 -1.7674E+04 8.5308E-01 1.7941E+01 H 3737 BOND = 123.8335 ANGLE = 1257.3469 DIHED = 1425.3989 VDWAALS = -269.0371 EEL = -19799.7725 HBOND = 0.0000 1-4 VDW = 1403.2429 1-4 EEL = -1815.2968 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3515 -1.7674E+04 8.5308E-01 1.7941E+01 H 3737 BOND = 123.8336 ANGLE = 1257.3471 DIHED = 1425.3983 VDWAALS = -269.0367 EEL = -19799.7715 HBOND = 0.0000 1-4 VDW = 1403.2429 1-4 EEL = -1815.2968 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3520 -1.7684E+04 8.5312E-01 1.7941E+01 H 3737 BOND = 123.8337 ANGLE = 1257.3472 DIHED = 1425.3981 VDWAALS = -269.0358 EEL = -19809.9350 HBOND = 0.0000 1-4 VDW = 1403.2430 1-4 EEL = -1815.2968 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3525 -1.7684E+04 8.5312E-01 1.7941E+01 H 3737 BOND = 123.8337 ANGLE = 1257.3472 DIHED = 1425.3981 VDWAALS = -269.0358 EEL = -19809.9351 HBOND = 0.0000 1-4 VDW = 1403.2430 1-4 EEL = -1815.2968 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3530 -1.7677E+04 8.5045E-01 1.7908E+01 H 3737 BOND = 123.7362 ANGLE = 1257.1918 DIHED = 1425.8666 VDWAALS = -269.4117 EEL = -19802.1606 HBOND = 0.0000 1-4 VDW = 1403.2331 1-4 EEL = -1815.3465 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3535 -1.7680E+04 8.5014E-01 1.7903E+01 H 3737 BOND = 123.7208 ANGLE = 1257.1673 DIHED = 1425.9407 VDWAALS = -269.4711 EEL = -19805.0563 HBOND = 0.0000 1-4 VDW = 1403.2315 1-4 EEL = -1815.3543 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3540 -1.7671E+04 8.4965E-01 1.7900E+01 H 3737 BOND = 123.7153 ANGLE = 1257.1585 DIHED = 1425.9673 VDWAALS = -269.4924 EEL = -19796.6219 HBOND = 0.0000 1-4 VDW = 1403.2309 1-4 EEL = -1815.3572 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3545 -1.7680E+04 8.5014E-01 1.7902E+01 H 3737 BOND = 123.7207 ANGLE = 1257.1671 DIHED = 1425.9415 VDWAALS = -269.4717 EEL = -19805.0576 HBOND = 0.0000 1-4 VDW = 1403.2315 1-4 EEL = -1815.3544 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -1.7680E+04 8.5014E-01 1.7902E+01 H 3737 BOND = 123.7207 ANGLE = 1257.1670 DIHED = 1425.9416 VDWAALS = -269.4718 EEL = -19805.0578 HBOND = 0.0000 1-4 VDW = 1403.2315 1-4 EEL = -1815.3544 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3555 -1.7651E+04 8.4711E-01 1.7863E+01 H 3737 BOND = 123.6204 ANGLE = 1257.0080 DIHED = 1426.4304 VDWAALS = -269.8636 EEL = -19776.0549 HBOND = 0.0000 1-4 VDW = 1403.2211 1-4 EEL = -1815.4052 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3560 -1.7671E+04 8.4964E-01 1.7900E+01 H 3737 BOND = 123.7151 ANGLE = 1257.1582 DIHED = 1425.9687 VDWAALS = -269.4934 EEL = -19796.6342 HBOND = 0.0000 1-4 VDW = 1403.2309 1-4 EEL = -1815.3573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3565 -1.7671E+04 8.4964E-01 1.7900E+01 H 3737 BOND = 123.7150 ANGLE = 1257.1581 DIHED = 1425.9689 VDWAALS = -269.4935 EEL = -19796.6345 HBOND = 0.0000 1-4 VDW = 1403.2309 1-4 EEL = -1815.3573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3570 -1.7671E+04 8.4962E-01 1.7900E+01 H 3737 BOND = 123.7143 ANGLE = 1257.1569 DIHED = 1425.9725 VDWAALS = -269.4964 EEL = -19796.6405 HBOND = 0.0000 1-4 VDW = 1403.2308 1-4 EEL = -1815.3577 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3575 -1.7671E+04 8.4962E-01 1.7900E+01 H 3737 BOND = 123.7143 ANGLE = 1257.1569 DIHED = 1425.9725 VDWAALS = -269.4964 EEL = -19796.6405 HBOND = 0.0000 1-4 VDW = 1403.2308 1-4 EEL = -1815.3577 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3580 -1.7661E+04 8.4709E-01 1.7862E+01 H 3737 BOND = 123.6174 ANGLE = 1257.0023 DIHED = 1426.4428 VDWAALS = -269.8728 EEL = -19786.2377 HBOND = 0.0000 1-4 VDW = 1403.2212 1-4 EEL = -1815.4066 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3585 -1.7632E+04 8.4866E-01 1.7884E+01 H 3737 BOND = 123.6719 ANGLE = 1257.0892 DIHED = 1426.1779 VDWAALS = -269.6615 EEL = -19757.3522 HBOND = 0.0000 1-4 VDW = 1403.2266 1-4 EEL = -1815.3791 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3590 -1.7670E+04 8.4849E-01 1.7888E+01 H 3737 BOND = 123.6833 ANGLE = 1257.1073 DIHED = 1426.1229 VDWAALS = -269.6169 EEL = -19795.3234 HBOND = 0.0000 1-4 VDW = 1403.2277 1-4 EEL = -1815.3733 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3595 -1.7659E+04 8.4855E-01 1.7888E+01 H 3737 BOND = 123.6814 ANGLE = 1257.1043 DIHED = 1426.1318 VDWAALS = -269.6246 EEL = -19784.0887 HBOND = 0.0000 1-4 VDW = 1403.2275 1-4 EEL = -1815.3743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -1.7659E+04 8.4855E-01 1.7888E+01 H 3737 BOND = 123.6815 ANGLE = 1257.1045 DIHED = 1426.1313 VDWAALS = -269.6242 EEL = -19784.0879 HBOND = 0.0000 1-4 VDW = 1403.2276 1-4 EEL = -1815.3742 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3605 -1.7636E+04 8.4619E-01 1.7848E+01 H 3737 BOND = 123.5843 ANGLE = 1256.9506 DIHED = 1426.6063 VDWAALS = -270.0047 EEL = -19760.8918 HBOND = 0.0000 1-4 VDW = 1403.2174 1-4 EEL = -1815.4234 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3610 -1.7670E+04 8.4840E-01 1.7887E+01 H 3737 BOND = 123.6799 ANGLE = 1257.1018 DIHED = 1426.1395 VDWAALS = -269.6302 EEL = -19795.3510 HBOND = 0.0000 1-4 VDW = 1403.2274 1-4 EEL = -1815.3751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3615 -1.7670E+04 8.4840E-01 1.7887E+01 H 3737 BOND = 123.6798 ANGLE = 1257.1018 DIHED = 1426.1397 VDWAALS = -269.6303 EEL = -19795.3513 HBOND = 0.0000 1-4 VDW = 1403.2274 1-4 EEL = -1815.3751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3620 -1.7670E+04 8.4840E-01 1.7887E+01 H 3737 BOND = 123.6798 ANGLE = 1257.1018 DIHED = 1426.1397 VDWAALS = -269.6303 EEL = -19795.3514 HBOND = 0.0000 1-4 VDW = 1403.2274 1-4 EEL = -1815.3751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3625 -1.7661E+04 8.4842E-01 1.7887E+01 H 3737 BOND = 123.6798 ANGLE = 1257.1018 DIHED = 1426.1397 VDWAALS = -269.6304 EEL = -19786.4700 HBOND = 0.0000 1-4 VDW = 1403.2274 1-4 EEL = -1815.3751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3630 -1.7646E+04 8.4621E-01 1.7847E+01 H 3737 BOND = 123.5831 ANGLE = 1256.9476 DIHED = 1426.6100 VDWAALS = -270.0069 EEL = -19771.0600 HBOND = 0.0000 1-4 VDW = 1403.2178 1-4 EEL = -1815.4239 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3635 -1.7662E+04 8.4838E-01 1.7886E+01 H 3737 BOND = 123.6780 ANGLE = 1257.0989 DIHED = 1426.1484 VDWAALS = -269.6375 EEL = -19787.0994 HBOND = 0.0000 1-4 VDW = 1403.2272 1-4 EEL = -1815.3760 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3640 -1.7662E+04 8.4835E-01 1.7886E+01 H 3737 BOND = 123.6769 ANGLE = 1257.0971 DIHED = 1426.1538 VDWAALS = -269.6418 EEL = -19787.1084 HBOND = 0.0000 1-4 VDW = 1403.2271 1-4 EEL = -1815.3765 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3645 -1.7662E+04 8.4835E-01 1.7886E+01 H 3737 BOND = 123.6769 ANGLE = 1257.0971 DIHED = 1426.1540 VDWAALS = -269.6420 EEL = -19787.1088 HBOND = 0.0000 1-4 VDW = 1403.2271 1-4 EEL = -1815.3766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -1.7662E+04 8.4835E-01 1.7886E+01 H 3737 BOND = 123.6769 ANGLE = 1257.0971 DIHED = 1426.1540 VDWAALS = -269.6420 EEL = -19787.1088 HBOND = 0.0000 1-4 VDW = 1403.2271 1-4 EEL = -1815.3766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3655 -1.7666E+04 8.4605E-01 1.7846E+01 H 3737 BOND = 123.5800 ANGLE = 1256.9427 DIHED = 1426.6249 VDWAALS = -270.0183 EEL = -19790.6749 HBOND = 0.0000 1-4 VDW = 1403.2175 1-4 EEL = -1815.4258 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3660 -1.7666E+04 8.4604E-01 1.7846E+01 H 3737 BOND = 123.5795 ANGLE = 1256.9420 DIHED = 1426.6270 VDWAALS = -270.0199 EEL = -19790.6783 HBOND = 0.0000 1-4 VDW = 1403.2174 1-4 EEL = -1815.4260 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3665 -1.7666E+04 8.4604E-01 1.7846E+01 H 3737 BOND = 123.5795 ANGLE = 1256.9420 DIHED = 1426.6270 VDWAALS = -270.0199 EEL = -19790.6783 HBOND = 0.0000 1-4 VDW = 1403.2174 1-4 EEL = -1815.4260 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3670 -1.7666E+04 8.4604E-01 1.7846E+01 H 3737 BOND = 123.5795 ANGLE = 1256.9420 DIHED = 1426.6270 VDWAALS = -270.0199 EEL = -19790.6783 HBOND = 0.0000 1-4 VDW = 1403.2174 1-4 EEL = -1815.4260 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3675 -1.7657E+04 8.4606E-01 1.7846E+01 H 3737 BOND = 123.5795 ANGLE = 1256.9420 DIHED = 1426.6270 VDWAALS = -270.0200 EEL = -19782.3905 HBOND = 0.0000 1-4 VDW = 1403.2174 1-4 EEL = -1815.4260 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3680 -1.7624E+04 8.4332E-01 1.7800E+01 H 3737 BOND = 123.4781 ANGLE = 1256.7852 DIHED = 1427.1209 VDWAALS = -270.4138 EEL = -19748.2850 HBOND = 0.0000 1-4 VDW = 1403.2079 1-4 EEL = -1815.4751 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3685 -1.7669E+04 8.4578E-01 1.7844E+01 H 3737 BOND = 123.5747 ANGLE = 1256.9346 DIHED = 1426.6501 VDWAALS = -270.0385 EEL = -19794.1956 HBOND = 0.0000 1-4 VDW = 1403.2170 1-4 EEL = -1815.4284 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3690 -1.7677E+04 8.4576E-01 1.7844E+01 H 3737 BOND = 123.5748 ANGLE = 1256.9348 DIHED = 1426.6497 VDWAALS = -270.0375 EEL = -19802.0339 HBOND = 0.0000 1-4 VDW = 1403.2170 1-4 EEL = -1815.4283 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3695 -1.7677E+04 8.4576E-01 1.7844E+01 H 3737 BOND = 123.5748 ANGLE = 1256.9347 DIHED = 1426.6498 VDWAALS = -270.0376 EEL = -19802.0341 HBOND = 0.0000 1-4 VDW = 1403.2170 1-4 EEL = -1815.4283 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -1.7677E+04 8.4575E-01 1.7844E+01 H 3737 BOND = 123.5748 ANGLE = 1256.9347 DIHED = 1426.6499 VDWAALS = -270.0376 EEL = -19802.0341 HBOND = 0.0000 1-4 VDW = 1403.2170 1-4 EEL = -1815.4283 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3705 -1.7624E+04 8.4331E-01 1.7800E+01 H 3737 BOND = 123.4778 ANGLE = 1256.7846 DIHED = 1427.1226 VDWAALS = -270.4151 EEL = -19748.2878 HBOND = 0.0000 1-4 VDW = 1403.2079 1-4 EEL = -1815.4752 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3710 -1.7677E+04 8.4573E-01 1.7844E+01 H 3737 BOND = 123.5739 ANGLE = 1256.9333 DIHED = 1426.6543 VDWAALS = -270.0411 EEL = -19802.0416 HBOND = 0.0000 1-4 VDW = 1403.2169 1-4 EEL = -1815.4288 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3715 -1.7651E+04 8.4566E-01 1.7842E+01 H 3737 BOND = 123.5709 ANGLE = 1256.9286 DIHED = 1426.6689 VDWAALS = -270.0542 EEL = -19775.7756 HBOND = 0.0000 1-4 VDW = 1403.2166 1-4 EEL = -1815.4302 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3720 -1.7677E+04 8.4573E-01 1.7843E+01 H 3737 BOND = 123.5739 ANGLE = 1256.9333 DIHED = 1426.6544 VDWAALS = -270.0412 EEL = -19802.0417 HBOND = 0.0000 1-4 VDW = 1403.2169 1-4 EEL = -1815.4288 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3725 -1.7667E+04 8.4568E-01 1.7843E+01 H 3737 BOND = 123.5737 ANGLE = 1256.9329 DIHED = 1426.6555 VDWAALS = -270.0427 EEL = -19791.8797 HBOND = 0.0000 1-4 VDW = 1403.2169 1-4 EEL = -1815.4289 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3730 -1.7642E+04 8.4330E-01 1.7799E+01 H 3737 BOND = 123.4762 ANGLE = 1256.7811 DIHED = 1427.1279 VDWAALS = -270.4178 EEL = -19766.2983 HBOND = 0.0000 1-4 VDW = 1403.2083 1-4 EEL = -1815.4758 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3735 -1.7677E+04 8.4567E-01 1.7843E+01 H 3737 BOND = 123.5716 ANGLE = 1256.9296 DIHED = 1426.6656 VDWAALS = -270.0501 EEL = -19802.0606 HBOND = 0.0000 1-4 VDW = 1403.2167 1-4 EEL = -1815.4299 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3740 -1.7672E+04 8.4554E-01 1.7840E+01 H 3737 BOND = 123.5656 ANGLE = 1256.9203 DIHED = 1426.6946 VDWAALS = -270.0732 EEL = -19796.6576 HBOND = 0.0000 1-4 VDW = 1403.2162 1-4 EEL = -1815.4328 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3745 -1.7677E+04 8.4567E-01 1.7842E+01 H 3737 BOND = 123.5715 ANGLE = 1256.9295 DIHED = 1426.6660 VDWAALS = -270.0505 EEL = -19802.0612 HBOND = 0.0000 1-4 VDW = 1403.2167 1-4 EEL = -1815.4299 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -1.7669E+04 8.4569E-01 1.7842E+01 H 3737 BOND = 123.5713 ANGLE = 1256.9292 DIHED = 1426.6669 VDWAALS = -270.0512 EEL = -19793.7749 HBOND = 0.0000 1-4 VDW = 1403.2167 1-4 EEL = -1815.4300 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3755 -1.7634E+04 8.4327E-01 1.7798E+01 H 3737 BOND = 123.4738 ANGLE = 1256.7773 DIHED = 1427.1401 VDWAALS = -270.4283 EEL = -19758.5947 HBOND = 0.0000 1-4 VDW = 1403.2080 1-4 EEL = -1815.4771 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3760 -1.7652E+04 8.4472E-01 1.7820E+01 H 3737 BOND = 123.5202 ANGLE = 1256.8495 DIHED = 1426.9146 VDWAALS = -270.2485 EEL = -19777.1963 HBOND = 0.0000 1-4 VDW = 1403.2121 1-4 EEL = -1815.4547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3765 -1.7672E+04 8.4556E-01 1.7840E+01 H 3737 BOND = 123.5663 ANGLE = 1256.9214 DIHED = 1426.6912 VDWAALS = -270.0705 EEL = -19796.6519 HBOND = 0.0000 1-4 VDW = 1403.2162 1-4 EEL = -1815.4324 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3770 -1.7672E+04 8.4550E-01 1.7839E+01 H 3737 BOND = 123.5634 ANGLE = 1256.9169 DIHED = 1426.7051 VDWAALS = -270.0817 EEL = -19797.2316 HBOND = 0.0000 1-4 VDW = 1403.2160 1-4 EEL = -1815.4338 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3775 -1.7662E+04 8.4557E-01 1.7839E+01 H 3737 BOND = 123.5634 ANGLE = 1256.9168 DIHED = 1426.7052 VDWAALS = -270.0824 EEL = -19786.5228 HBOND = 0.0000 1-4 VDW = 1403.2160 1-4 EEL = -1815.4338 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3780 -1.7636E+04 8.4305E-01 1.7795E+01 H 3737 BOND = 123.4655 ANGLE = 1256.7647 DIHED = 1427.1789 VDWAALS = -270.4594 EEL = -19760.9985 HBOND = 0.0000 1-4 VDW = 1403.2072 1-4 EEL = -1815.4807 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3785 -1.7651E+04 8.4551E-01 1.7839E+01 H 3737 BOND = 123.5627 ANGLE = 1256.9158 DIHED = 1426.7086 VDWAALS = -270.0857 EEL = -19776.3645 HBOND = 0.0000 1-4 VDW = 1403.2159 1-4 EEL = -1815.4342 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3790 -1.7651E+04 8.4551E-01 1.7839E+01 H 3737 BOND = 123.5629 ANGLE = 1256.9160 DIHED = 1426.7078 VDWAALS = -270.0851 EEL = -19776.3631 HBOND = 0.0000 1-4 VDW = 1403.2159 1-4 EEL = -1815.4341 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3795 -1.7662E+04 8.4544E-01 1.7839E+01 H 3737 BOND = 123.5629 ANGLE = 1256.9161 DIHED = 1426.7076 VDWAALS = -270.0843 EEL = -19787.0718 HBOND = 0.0000 1-4 VDW = 1403.2159 1-4 EEL = -1815.4341 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -1.7662E+04 8.4544E-01 1.7839E+01 H 3737 BOND = 123.5629 ANGLE = 1256.9161 DIHED = 1426.7076 VDWAALS = -270.0844 EEL = -19787.0719 HBOND = 0.0000 1-4 VDW = 1403.2159 1-4 EEL = -1815.4341 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3805 -1.7636E+04 8.4305E-01 1.7794E+01 H 3737 BOND = 123.4654 ANGLE = 1256.7644 DIHED = 1427.1797 VDWAALS = -270.4600 EEL = -19760.9999 HBOND = 0.0000 1-4 VDW = 1403.2072 1-4 EEL = -1815.4808 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3810 -1.7670E+04 8.4549E-01 1.7838E+01 H 3737 BOND = 123.5610 ANGLE = 1256.9132 DIHED = 1426.7166 VDWAALS = -270.0914 EEL = -19794.8296 HBOND = 0.0000 1-4 VDW = 1403.2158 1-4 EEL = -1815.4350 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3815 -1.7659E+04 8.4554E-01 1.7838E+01 H 3737 BOND = 123.5607 ANGLE = 1256.9127 DIHED = 1426.7181 VDWAALS = -270.0931 EEL = -19784.1231 HBOND = 0.0000 1-4 VDW = 1403.2157 1-4 EEL = -1815.4351 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3820 -1.7670E+04 8.4548E-01 1.7838E+01 H 3737 BOND = 123.5608 ANGLE = 1256.9129 DIHED = 1426.7176 VDWAALS = -270.0922 EEL = -19794.8313 HBOND = 0.0000 1-4 VDW = 1403.2157 1-4 EEL = -1815.4351 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3825 -1.7670E+04 8.4548E-01 1.7838E+01 H 3737 BOND = 123.5608 ANGLE = 1256.9128 DIHED = 1426.7177 VDWAALS = -270.0923 EEL = -19794.8315 HBOND = 0.0000 1-4 VDW = 1403.2157 1-4 EEL = -1815.4351 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3830 -1.7649E+04 8.4288E-01 1.7793E+01 H 3737 BOND = 123.4638 ANGLE = 1256.7616 DIHED = 1427.1915 VDWAALS = -270.4686 EEL = -19774.1483 HBOND = 0.0000 1-4 VDW = 1403.2057 1-4 EEL = -1815.4827 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3835 -1.7649E+04 8.4284E-01 1.7793E+01 H 3737 BOND = 123.4621 ANGLE = 1256.7589 DIHED = 1427.2000 VDWAALS = -270.4753 EEL = -19774.1624 HBOND = 0.0000 1-4 VDW = 1403.2055 1-4 EEL = -1815.4835 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3840 -1.7650E+04 8.4256E-01 1.7787E+01 H 3737 BOND = 123.4510 ANGLE = 1256.7418 DIHED = 1427.2541 VDWAALS = -270.5183 EEL = -19774.2527 HBOND = 0.0000 1-4 VDW = 1403.2044 1-4 EEL = -1815.4889 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3845 -1.7650E+04 8.4249E-01 1.7786E+01 H 3737 BOND = 123.4483 ANGLE = 1256.7376 DIHED = 1427.2673 VDWAALS = -270.5289 EEL = -19774.2747 HBOND = 0.0000 1-4 VDW = 1403.2041 1-4 EEL = -1815.4903 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -1.7644E+04 8.4254E-01 1.7785E+01 H 3737 BOND = 123.4477 ANGLE = 1256.7366 DIHED = 1427.2705 VDWAALS = -270.5308 EEL = -19768.5243 HBOND = 0.0000 1-4 VDW = 1403.2041 1-4 EEL = -1815.4906 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3855 -1.7629E+04 8.4037E-01 1.7735E+01 H 3737 BOND = 123.3508 ANGLE = 1256.5797 DIHED = 1427.7586 VDWAALS = -270.9231 EEL = -19753.4854 HBOND = 0.0000 1-4 VDW = 1403.1952 1-4 EEL = -1815.5374 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3860 -1.7638E+04 8.4212E-01 1.7771E+01 H 3737 BOND = 123.4195 ANGLE = 1256.6908 DIHED = 1427.4124 VDWAALS = -270.6457 EEL = -19763.0633 HBOND = 0.0000 1-4 VDW = 1403.2015 1-4 EEL = -1815.5042 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3865 -1.7665E+04 8.4224E-01 1.7783E+01 H 3737 BOND = 123.4418 ANGLE = 1256.7271 DIHED = 1427.2998 VDWAALS = -270.5530 EEL = -19789.9643 HBOND = 0.0000 1-4 VDW = 1403.2035 1-4 EEL = -1815.4934 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3870 -1.7665E+04 8.4222E-01 1.7782E+01 H 3737 BOND = 123.4411 ANGLE = 1256.7260 DIHED = 1427.3034 VDWAALS = -270.5558 EEL = -19789.9702 HBOND = 0.0000 1-4 VDW = 1403.2035 1-4 EEL = -1815.4937 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3875 -1.7655E+04 8.4217E-01 1.7782E+01 H 3737 BOND = 123.4409 ANGLE = 1256.7255 DIHED = 1427.3047 VDWAALS = -270.5576 EEL = -19779.8085 HBOND = 0.0000 1-4 VDW = 1403.2034 1-4 EEL = -1815.4939 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3880 -1.7602E+04 8.4042E-01 1.7733E+01 H 3737 BOND = 123.3464 ANGLE = 1256.5712 DIHED = 1427.7810 VDWAALS = -270.9421 EEL = -19726.0273 HBOND = 0.0000 1-4 VDW = 1403.1945 1-4 EEL = -1815.5393 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3885 -1.7654E+04 8.4207E-01 1.7770E+01 H 3737 BOND = 123.4164 ANGLE = 1256.6854 DIHED = 1427.4282 VDWAALS = -270.6575 EEL = -19778.2225 HBOND = 0.0000 1-4 VDW = 1403.2011 1-4 EEL = -1815.5057 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3890 -1.7654E+04 8.4207E-01 1.7770E+01 H 3737 BOND = 123.4160 ANGLE = 1256.6848 DIHED = 1427.4299 VDWAALS = -270.6589 EEL = -19778.2253 HBOND = 0.0000 1-4 VDW = 1403.2011 1-4 EEL = -1815.5058 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3895 -1.7654E+04 8.4200E-01 1.7768E+01 H 3737 BOND = 123.4135 ANGLE = 1256.6808 DIHED = 1427.4424 VDWAALS = -270.6689 EEL = -19778.2462 HBOND = 0.0000 1-4 VDW = 1403.2008 1-4 EEL = -1815.5070 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -1.7654E+04 8.4199E-01 1.7768E+01 H 3737 BOND = 123.4133 ANGLE = 1256.6803 DIHED = 1427.4438 VDWAALS = -270.6700 EEL = -19778.2487 HBOND = 0.0000 1-4 VDW = 1403.2008 1-4 EEL = -1815.5072 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3905 -1.7628E+04 8.4005E-01 1.7717E+01 H 3737 BOND = 123.3201 ANGLE = 1256.5303 DIHED = 1427.9234 VDWAALS = -271.0562 EEL = -19752.8443 HBOND = 0.0000 1-4 VDW = 1403.1915 1-4 EEL = -1815.5531 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3910 -1.7647E+04 8.4197E-01 1.7768E+01 H 3737 BOND = 123.4119 ANGLE = 1256.6781 DIHED = 1427.4508 VDWAALS = -270.6762 EEL = -19771.5356 HBOND = 0.0000 1-4 VDW = 1403.2007 1-4 EEL = -1815.5078 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3915 -1.7644E+04 8.4197E-01 1.7767E+01 H 3737 BOND = 123.4117 ANGLE = 1256.6777 DIHED = 1427.4520 VDWAALS = -270.6772 EEL = -19768.4680 HBOND = 0.0000 1-4 VDW = 1403.2007 1-4 EEL = -1815.5080 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3920 -1.7647E+04 8.4196E-01 1.7767E+01 H 3737 BOND = 123.4117 ANGLE = 1256.6778 DIHED = 1427.4519 VDWAALS = -270.6771 EEL = -19771.5375 HBOND = 0.0000 1-4 VDW = 1403.2007 1-4 EEL = -1815.5079 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3925 -1.7644E+04 8.4197E-01 1.7767E+01 H 3737 BOND = 123.4117 ANGLE = 1256.6777 DIHED = 1427.4520 VDWAALS = -270.6772 EEL = -19768.4679 HBOND = 0.0000 1-4 VDW = 1403.2007 1-4 EEL = -1815.5079 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3930 -1.7639E+04 8.4007E-01 1.7717E+01 H 3737 BOND = 123.3190 ANGLE = 1256.5275 DIHED = 1427.9268 VDWAALS = -271.0582 EEL = -19763.0121 HBOND = 0.0000 1-4 VDW = 1403.1918 1-4 EEL = -1815.5536 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3935 -1.7750E+04 7.9660E-01 1.5792E+01 H 3737 BOND = 121.5716 ANGLE = 1253.8920 DIHED = 1437.2723 VDWAALS = -278.3347 EEL = -19871.3542 HBOND = 0.0000 1-4 VDW = 1403.0418 1-4 EEL = -1816.4168 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3940 -1.7836E+04 1.9903E+00 1.1020E+02 HE3 833 BOND = 135.5248 ANGLE = 1254.0888 DIHED = 1543.3244 VDWAALS = -330.1800 EEL = -20018.9124 HBOND = 0.0000 1-4 VDW = 1403.3859 1-4 EEL = -1823.2105 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3945 -1.7836E+04 1.9901E+00 1.1019E+02 HE3 833 BOND = 135.5207 ANGLE = 1254.0876 DIHED = 1543.3179 VDWAALS = -330.1789 EEL = -20018.9045 HBOND = 0.0000 1-4 VDW = 1403.3858 1-4 EEL = -1823.2102 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -1.7836E+04 1.9890E+00 1.1010E+02 HE3 833 BOND = 135.4983 ANGLE = 1254.0808 DIHED = 1543.2821 VDWAALS = -330.1725 EEL = -20018.8615 HBOND = 0.0000 1-4 VDW = 1403.3852 1-4 EEL = -1823.2085 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3955 -1.7838E+04 1.2732E+00 6.9499E+01 HE3 833 BOND = 120.7701 ANGLE = 1253.0172 DIHED = 1543.6222 VDWAALS = -334.1204 EEL = -20001.5014 HBOND = 0.0000 1-4 VDW = 1403.6977 1-4 EEL = -1823.9439 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3960 -1.7862E+04 1.3130E+00 7.1844E+01 HE3 833 BOND = 121.4708 ANGLE = 1253.1041 DIHED = 1543.6026 VDWAALS = -333.8863 EEL = -20026.4910 HBOND = 0.0000 1-4 VDW = 1403.6824 1-4 EEL = -1823.8950 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 3965 -1.7862E+04 1.3130E+00 7.1844E+01 HE3 833 BOND = 121.4708 ANGLE = 1253.1041 DIHED = 1543.6026 VDWAALS = -333.8863 EEL = -20026.4910 HBOND = 0.0000 1-4 VDW = 1403.6824 1-4 EEL = -1823.8950 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3970 -1.7838E+04 1.2725E+00 6.9459E+01 HE3 833 BOND = 120.7585 ANGLE = 1253.0157 DIHED = 1543.6226 VDWAALS = -334.1244 EEL = -20001.5004 HBOND = 0.0000 1-4 VDW = 1403.6979 1-4 EEL = -1823.9447 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3975 -1.7854E+04 1.3128E+00 7.1837E+01 HE3 833 BOND = 121.4685 ANGLE = 1253.1039 DIHED = 1543.6027 VDWAALS = -333.8871 EEL = -20018.3989 HBOND = 0.0000 1-4 VDW = 1403.6825 1-4 EEL = -1823.8952 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3980 -1.7846E+04 1.2723E+00 6.9449E+01 HE3 833 BOND = 120.7553 ANGLE = 1253.0153 DIHED = 1543.6225 VDWAALS = -334.1243 EEL = -20009.2713 HBOND = 0.0000 1-4 VDW = 1403.6980 1-4 EEL = -1823.9450 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3985 -1.7863E+04 1.3016E+00 7.1178E+01 HE3 833 BOND = 121.2701 ANGLE = 1253.0795 DIHED = 1543.6081 VDWAALS = -333.9522 EEL = -20026.3077 HBOND = 0.0000 1-4 VDW = 1403.6867 1-4 EEL = -1823.9089 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3990 -1.7852E+04 1.3006E+00 7.1123E+01 HE3 833 BOND = 121.2534 ANGLE = 1253.0774 DIHED = 1543.6086 VDWAALS = -333.9583 EEL = -20015.5972 HBOND = 0.0000 1-4 VDW = 1403.6871 1-4 EEL = -1823.9100 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3995 -1.7863E+04 1.3013E+00 7.1157E+01 HE3 833 BOND = 121.2637 ANGLE = 1253.0787 DIHED = 1543.6083 VDWAALS = -333.9543 EEL = -20026.3071 HBOND = 0.0000 1-4 VDW = 1403.6869 1-4 EEL = -1823.9093 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -1.7852E+04 1.3011E+00 7.1151E+01 HE3 833 BOND = 121.2617 ANGLE = 1253.0784 DIHED = 1543.6083 VDWAALS = -333.9555 EEL = -20015.5979 HBOND = 0.0000 1-4 VDW = 1403.6869 1-4 EEL = -1823.9094 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4005 -1.7845E+04 1.2605E+00 6.8746E+01 HE3 833 BOND = 120.5506 ANGLE = 1252.9879 DIHED = 1543.6284 VDWAALS = -334.1950 EEL = -20008.0561 HBOND = 0.0000 1-4 VDW = 1403.7023 1-4 EEL = -1823.9596 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4010 -1.7847E+04 1.2897E+00 7.0466E+01 HE3 833 BOND = 121.0575 ANGLE = 1253.0527 DIHED = 1543.6140 VDWAALS = -334.0239 EEL = -20010.2041 HBOND = 0.0000 1-4 VDW = 1403.6913 1-4 EEL = -1823.9237 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4015 -1.7847E+04 1.2933E+00 7.0678E+01 HE3 833 BOND = 121.1206 ANGLE = 1253.0607 DIHED = 1543.6122 VDWAALS = -334.0028 EEL = -20010.2098 HBOND = 0.0000 1-4 VDW = 1403.6899 1-4 EEL = -1823.9193 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4020 -1.7854E+04 1.2933E+00 7.0683E+01 HE3 833 BOND = 121.1219 ANGLE = 1253.0608 DIHED = 1543.6122 VDWAALS = -334.0017 EEL = -20017.9810 HBOND = 0.0000 1-4 VDW = 1403.6899 1-4 EEL = -1823.9192 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4025 -1.7854E+04 1.2933E+00 7.0682E+01 HE3 833 BOND = 121.1217 ANGLE = 1253.0608 DIHED = 1543.6122 VDWAALS = -334.0018 EEL = -20017.9810 HBOND = 0.0000 1-4 VDW = 1403.6899 1-4 EEL = -1823.9192 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4030 -1.7825E+04 1.2527E+00 6.8262E+01 HE3 833 BOND = 120.4113 ANGLE = 1252.9690 DIHED = 1543.6324 VDWAALS = -334.2440 EEL = -19987.9287 HBOND = 0.0000 1-4 VDW = 1403.7051 1-4 EEL = -1823.9699 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4035 -1.7847E+04 1.2929E+00 7.0655E+01 HE3 833 BOND = 121.1136 ANGLE = 1253.0598 DIHED = 1543.6124 VDWAALS = -334.0051 EEL = -20010.2092 HBOND = 0.0000 1-4 VDW = 1403.6901 1-4 EEL = -1823.9197 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4040 -1.7847E+04 1.2929E+00 7.0657E+01 HE3 833 BOND = 121.1141 ANGLE = 1253.0598 DIHED = 1543.6124 VDWAALS = -334.0049 EEL = -20010.2093 HBOND = 0.0000 1-4 VDW = 1403.6901 1-4 EEL = -1823.9197 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4045 -1.7854E+04 1.2929E+00 7.0657E+01 HE3 833 BOND = 121.1143 ANGLE = 1253.0599 DIHED = 1543.6124 VDWAALS = -334.0043 EEL = -20017.9804 HBOND = 0.0000 1-4 VDW = 1403.6900 1-4 EEL = -1823.9197 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -1.7854E+04 1.2929E+00 7.0657E+01 HE3 833 BOND = 121.1143 ANGLE = 1253.0599 DIHED = 1543.6124 VDWAALS = -334.0043 EEL = -20017.9803 HBOND = 0.0000 1-4 VDW = 1403.6900 1-4 EEL = -1823.9197 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4055 -1.7825E+04 1.2524E+00 6.8248E+01 HE3 833 BOND = 120.4070 ANGLE = 1252.9684 DIHED = 1543.6325 VDWAALS = -334.2455 EEL = -19987.9283 HBOND = 0.0000 1-4 VDW = 1403.7052 1-4 EEL = -1823.9702 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4060 -1.7847E+04 1.2927E+00 7.0642E+01 HE3 833 BOND = 121.1098 ANGLE = 1253.0593 DIHED = 1543.6125 VDWAALS = -334.0064 EEL = -20010.2089 HBOND = 0.0000 1-4 VDW = 1403.6901 1-4 EEL = -1823.9200 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4065 -1.7847E+04 1.2927E+00 7.0644E+01 HE3 833 BOND = 121.1104 ANGLE = 1253.0594 DIHED = 1543.6125 VDWAALS = -334.0062 EEL = -20010.2089 HBOND = 0.0000 1-4 VDW = 1403.6901 1-4 EEL = -1823.9200 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4070 -1.7854E+04 1.2927E+00 7.0644E+01 HE3 833 BOND = 121.1104 ANGLE = 1253.0594 DIHED = 1543.6125 VDWAALS = -334.0056 EEL = -20017.9800 HBOND = 0.0000 1-4 VDW = 1403.6901 1-4 EEL = -1823.9200 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4075 -1.7847E+04 1.2927E+00 7.0644E+01 HE3 833 BOND = 121.1104 ANGLE = 1253.0594 DIHED = 1543.6125 VDWAALS = -334.0062 EEL = -20010.2089 HBOND = 0.0000 1-4 VDW = 1403.6901 1-4 EEL = -1823.9200 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4080 -1.7825E+04 1.2522E+00 6.8231E+01 HE3 833 BOND = 120.4023 ANGLE = 1252.9678 DIHED = 1543.6327 VDWAALS = -334.2472 EEL = -19987.9279 HBOND = 0.0000 1-4 VDW = 1403.7053 1-4 EEL = -1823.9705 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4085 -1.7847E+04 1.2924E+00 7.0625E+01 HE3 833 BOND = 121.1048 ANGLE = 1253.0587 DIHED = 1543.6127 VDWAALS = -334.0081 EEL = -20010.2084 HBOND = 0.0000 1-4 VDW = 1403.6902 1-4 EEL = -1823.9204 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4090 -1.7847E+04 1.2924E+00 7.0627E+01 HE3 833 BOND = 121.1052 ANGLE = 1253.0587 DIHED = 1543.6127 VDWAALS = -334.0079 EEL = -20010.2085 HBOND = 0.0000 1-4 VDW = 1403.6902 1-4 EEL = -1823.9203 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4095 -1.7847E+04 1.2924E+00 7.0627E+01 HE3 833 BOND = 121.1053 ANGLE = 1253.0587 DIHED = 1543.6127 VDWAALS = -334.0079 EEL = -20010.2085 HBOND = 0.0000 1-4 VDW = 1403.6902 1-4 EEL = -1823.9203 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -1.7854E+04 1.2924E+00 7.0627E+01 HE3 833 BOND = 121.1054 ANGLE = 1253.0587 DIHED = 1543.6127 VDWAALS = -334.0073 EEL = -20017.9795 HBOND = 0.0000 1-4 VDW = 1403.6902 1-4 EEL = -1823.9203 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4105 -1.7825E+04 1.2519E+00 6.8217E+01 HE3 833 BOND = 120.3983 ANGLE = 1252.9672 DIHED = 1543.6328 VDWAALS = -334.2486 EEL = -19987.9276 HBOND = 0.0000 1-4 VDW = 1403.7054 1-4 EEL = -1823.9708 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4110 -1.7854E+04 1.2922E+00 7.0614E+01 HE3 833 BOND = 121.1015 ANGLE = 1253.0582 DIHED = 1543.6128 VDWAALS = -334.0086 EEL = -20017.9792 HBOND = 0.0000 1-4 VDW = 1403.6903 1-4 EEL = -1823.9206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4115 -1.7854E+04 1.2922E+00 7.0614E+01 HE3 833 BOND = 121.1015 ANGLE = 1253.0582 DIHED = 1543.6128 VDWAALS = -334.0086 EEL = -20017.9792 HBOND = 0.0000 1-4 VDW = 1403.6903 1-4 EEL = -1823.9206 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4120 -1.7847E+04 1.2922E+00 7.0614E+01 HE3 833 BOND = 121.1015 ANGLE = 1253.0582 DIHED = 1543.6128 VDWAALS = -334.0092 EEL = -20010.2081 HBOND = 0.0000 1-4 VDW = 1403.6903 1-4 EEL = -1823.9206 RESTRAINT = 0.0000 .... RESTARTED DUE TO LINMIN FAILURE ... NSTEP ENERGY RMS GMAX NAME NUMBER 4125 -1.7847E+04 1.2921E+00 7.0610E+01 HE3 833 BOND = 121.1002 ANGLE = 1253.0581 DIHED = 1543.6128 VDWAALS = -334.0096 EEL = -20010.2080 HBOND = 0.0000 1-4 VDW = 1403.6903 1-4 EEL = -1823.9207 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4130 -1.7847E+04 1.2916E+00 7.0582E+01 HE3 833 BOND = 121.0919 ANGLE = 1253.0570 DIHED = 1543.6130 VDWAALS = -334.0124 EEL = -20010.2073 HBOND = 0.0000 1-4 VDW = 1403.6905 1-4 EEL = -1823.9213 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4135 -1.7854E+04 1.2920E+00 7.0602E+01 HE3 833 BOND = 121.0979 ANGLE = 1253.0578 DIHED = 1543.6129 VDWAALS = -334.0098 EEL = -20017.9789 HBOND = 0.0000 1-4 VDW = 1403.6904 1-4 EEL = -1823.9208 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4140 -1.7854E+04 1.2920E+00 7.0601E+01 HE3 833 BOND = 121.0976 ANGLE = 1253.0577 DIHED = 1543.6129 VDWAALS = -334.0099 EEL = -20017.9788 HBOND = 0.0000 1-4 VDW = 1403.6904 1-4 EEL = -1823.9209 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4145 -1.7854E+04 1.2920E+00 7.0601E+01 HE3 833 BOND = 121.0975 ANGLE = 1253.0577 DIHED = 1543.6129 VDWAALS = -334.0099 EEL = -20017.9788 HBOND = 0.0000 1-4 VDW = 1403.6904 1-4 EEL = -1823.9209 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -1.7854E+04 1.2920E+00 7.0601E+01 HE3 833 BOND = 121.0975 ANGLE = 1253.0577 DIHED = 1543.6129 VDWAALS = -334.0099 EEL = -20017.9788 HBOND = 0.0000 1-4 VDW = 1403.6904 1-4 EEL = -1823.9209 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4155 -1.7825E+04 1.2515E+00 6.8190E+01 HE3 833 BOND = 120.3906 ANGLE = 1252.9661 DIHED = 1543.6330 VDWAALS = -334.2513 EEL = -19987.9269 HBOND = 0.0000 1-4 VDW = 1403.7056 1-4 EEL = -1823.9714 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4160 -1.7847E+04 1.2917E+00 7.0587E+01 HE3 833 BOND = 121.0934 ANGLE = 1253.0572 DIHED = 1543.6130 VDWAALS = -334.0119 EEL = -20010.2074 HBOND = 0.0000 1-4 VDW = 1403.6905 1-4 EEL = -1823.9212 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4165 -1.7847E+04 1.2917E+00 7.0587E+01 HE3 833 BOND = 121.0936 ANGLE = 1253.0572 DIHED = 1543.6130 VDWAALS = -334.0118 EEL = -20010.2074 HBOND = 0.0000 1-4 VDW = 1403.6905 1-4 EEL = -1823.9211 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4170 -1.7854E+04 1.2917E+00 7.0587E+01 HE3 833 BOND = 121.0936 ANGLE = 1253.0572 DIHED = 1543.6130 VDWAALS = -334.0112 EEL = -20017.9785 HBOND = 0.0000 1-4 VDW = 1403.6905 1-4 EEL = -1823.9211 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4175 -1.7847E+04 1.2917E+00 7.0587E+01 HE3 833 BOND = 121.0936 ANGLE = 1253.0572 DIHED = 1543.6130 VDWAALS = -334.0118 EEL = -20010.2074 HBOND = 0.0000 1-4 VDW = 1403.6905 1-4 EEL = -1823.9211 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4180 -1.7825E+04 1.2512E+00 6.8174E+01 HE3 833 BOND = 120.3859 ANGLE = 1252.9655 DIHED = 1543.6331 VDWAALS = -334.2529 EEL = -19987.9265 HBOND = 0.0000 1-4 VDW = 1403.7057 1-4 EEL = -1823.9717 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4185 -1.7847E+04 1.2914E+00 7.0568E+01 HE3 833 BOND = 121.0877 ANGLE = 1253.0565 DIHED = 1543.6132 VDWAALS = -334.0138 EEL = -20010.2069 HBOND = 0.0000 1-4 VDW = 1403.6906 1-4 EEL = -1823.9216 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4190 -1.7854E+04 1.2915E+00 7.0571E+01 HE3 833 BOND = 121.0888 ANGLE = 1253.0566 DIHED = 1543.6131 VDWAALS = -334.0128 EEL = -20017.9781 HBOND = 0.0000 1-4 VDW = 1403.6906 1-4 EEL = -1823.9215 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4195 -1.7854E+04 1.2915E+00 7.0571E+01 HE3 833 BOND = 121.0887 ANGLE = 1253.0566 DIHED = 1543.6131 VDWAALS = -334.0129 EEL = -20017.9780 HBOND = 0.0000 1-4 VDW = 1403.6906 1-4 EEL = -1823.9215 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -1.7854E+04 1.2914E+00 7.0571E+01 HE3 833 BOND = 121.0886 ANGLE = 1253.0566 DIHED = 1543.6131 VDWAALS = -334.0129 EEL = -20017.9780 HBOND = 0.0000 1-4 VDW = 1403.6906 1-4 EEL = -1823.9215 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4205 -1.7825E+04 1.2510E+00 6.8160E+01 HE3 833 BOND = 120.3818 ANGLE = 1252.9649 DIHED = 1543.6333 VDWAALS = -334.2543 EEL = -19987.9261 HBOND = 0.0000 1-4 VDW = 1403.7058 1-4 EEL = -1823.9720 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4210 -1.7847E+04 1.2912E+00 7.0556E+01 HE3 833 BOND = 121.0843 ANGLE = 1253.0560 DIHED = 1543.6133 VDWAALS = -334.0150 EEL = -20010.2066 HBOND = 0.0000 1-4 VDW = 1403.6907 1-4 EEL = -1823.9218 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4215 -1.7854E+04 1.2912E+00 7.0559E+01 HE3 833 BOND = 121.0851 ANGLE = 1253.0561 DIHED = 1543.6132 VDWAALS = -334.0141 EEL = -20017.9777 HBOND = 0.0000 1-4 VDW = 1403.6907 1-4 EEL = -1823.9217 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4220 -1.7847E+04 1.2912E+00 7.0557E+01 HE3 833 BOND = 121.0847 ANGLE = 1253.0561 DIHED = 1543.6132 VDWAALS = -334.0148 EEL = -20010.2066 HBOND = 0.0000 1-4 VDW = 1403.6907 1-4 EEL = -1823.9218 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4225 -1.7854E+04 1.2912E+00 7.0558E+01 HE3 833 BOND = 121.0847 ANGLE = 1253.0561 DIHED = 1543.6132 VDWAALS = -334.0142 EEL = -20017.9777 HBOND = 0.0000 1-4 VDW = 1403.6907 1-4 EEL = -1823.9218 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4230 -1.7825E+04 1.2507E+00 6.8147E+01 HE3 833 BOND = 120.3780 ANGLE = 1252.9644 DIHED = 1543.6334 VDWAALS = -334.2557 EEL = -19987.9258 HBOND = 0.0000 1-4 VDW = 1403.7058 1-4 EEL = -1823.9723 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4235 -1.7854E+04 1.2910E+00 7.0545E+01 HE3 833 BOND = 121.0810 ANGLE = 1253.0556 DIHED = 1543.6133 VDWAALS = -334.0155 EEL = -20017.9774 HBOND = 0.0000 1-4 VDW = 1403.6907 1-4 EEL = -1823.9220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4240 -1.7854E+04 1.2910E+00 7.0545E+01 HE3 833 BOND = 121.0810 ANGLE = 1253.0556 DIHED = 1543.6133 VDWAALS = -334.0155 EEL = -20017.9774 HBOND = 0.0000 1-4 VDW = 1403.6907 1-4 EEL = -1823.9220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4245 -1.7854E+04 1.2910E+00 7.0544E+01 HE3 833 BOND = 121.0808 ANGLE = 1253.0556 DIHED = 1543.6134 VDWAALS = -334.0155 EEL = -20017.9773 HBOND = 0.0000 1-4 VDW = 1403.6908 1-4 EEL = -1823.9220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -1.7854E+04 1.2910E+00 7.0544E+01 HE3 833 BOND = 121.0808 ANGLE = 1253.0556 DIHED = 1543.6134 VDWAALS = -334.0155 EEL = -20017.9773 HBOND = 0.0000 1-4 VDW = 1403.6908 1-4 EEL = -1823.9220 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4255 -1.7825E+04 1.2505E+00 6.8133E+01 HE3 833 BOND = 120.3742 ANGLE = 1252.9639 DIHED = 1543.6335 VDWAALS = -334.2570 EEL = -19987.9254 HBOND = 0.0000 1-4 VDW = 1403.7059 1-4 EEL = -1823.9726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4260 -1.7847E+04 1.2907E+00 7.0530E+01 HE3 833 BOND = 121.0764 ANGLE = 1253.0550 DIHED = 1543.6135 VDWAALS = -334.0176 EEL = -20010.2059 HBOND = 0.0000 1-4 VDW = 1403.6908 1-4 EEL = -1823.9224 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4265 -1.7854E+04 1.2908E+00 7.0531E+01 HE3 833 BOND = 121.0769 ANGLE = 1253.0551 DIHED = 1543.6135 VDWAALS = -334.0168 EEL = -20017.9770 HBOND = 0.0000 1-4 VDW = 1403.6908 1-4 EEL = -1823.9223 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4270 -1.7854E+04 1.2908E+00 7.0531E+01 HE3 833 BOND = 121.0769 ANGLE = 1253.0551 DIHED = 1543.6135 VDWAALS = -334.0168 EEL = -20017.9770 HBOND = 0.0000 1-4 VDW = 1403.6908 1-4 EEL = -1823.9223 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4275 -1.7847E+04 1.2908E+00 7.0531E+01 HE3 833 BOND = 121.0769 ANGLE = 1253.0551 DIHED = 1543.6135 VDWAALS = -334.0175 EEL = -20010.2059 HBOND = 0.0000 1-4 VDW = 1403.6908 1-4 EEL = -1823.9223 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4280 -1.7825E+04 1.2502E+00 6.8117E+01 HE3 833 BOND = 120.3695 ANGLE = 1252.9632 DIHED = 1543.6336 VDWAALS = -334.2586 EEL = -19987.9250 HBOND = 0.0000 1-4 VDW = 1403.7060 1-4 EEL = -1823.9729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4285 -1.7847E+04 1.2904E+00 7.0511E+01 HE3 833 BOND = 121.0710 ANGLE = 1253.0543 DIHED = 1543.6136 VDWAALS = -334.0195 EEL = -20010.2054 HBOND = 0.0000 1-4 VDW = 1403.6910 1-4 EEL = -1823.9227 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4290 -1.7854E+04 1.2905E+00 7.0515E+01 HE3 833 BOND = 121.0721 ANGLE = 1253.0545 DIHED = 1543.6136 VDWAALS = -334.0185 EEL = -20017.9765 HBOND = 0.0000 1-4 VDW = 1403.6909 1-4 EEL = -1823.9227 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4295 -1.7854E+04 1.2905E+00 7.0514E+01 HE3 833 BOND = 121.0719 ANGLE = 1253.0544 DIHED = 1543.6136 VDWAALS = -334.0185 EEL = -20017.9765 HBOND = 0.0000 1-4 VDW = 1403.6909 1-4 EEL = -1823.9227 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -1.7854E+04 1.2905E+00 7.0514E+01 HE3 833 BOND = 121.0719 ANGLE = 1253.0544 DIHED = 1543.6136 VDWAALS = -334.0185 EEL = -20017.9765 HBOND = 0.0000 1-4 VDW = 1403.6909 1-4 EEL = -1823.9227 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4305 -1.7825E+04 1.2500E+00 6.8103E+01 HE3 833 BOND = 120.3654 ANGLE = 1252.9627 DIHED = 1543.6337 VDWAALS = -334.2600 EEL = -19987.9246 HBOND = 0.0000 1-4 VDW = 1403.7061 1-4 EEL = -1823.9732 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4310 -1.7847E+04 1.2902E+00 7.0497E+01 HE3 833 BOND = 121.0668 ANGLE = 1253.0538 DIHED = 1543.6137 VDWAALS = -334.0209 EEL = -20010.2050 HBOND = 0.0000 1-4 VDW = 1403.6910 1-4 EEL = -1823.9230 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4315 -1.7847E+04 1.2903E+00 7.0501E+01 HE3 833 BOND = 121.0680 ANGLE = 1253.0539 DIHED = 1543.6137 VDWAALS = -334.0205 EEL = -20010.2051 HBOND = 0.0000 1-4 VDW = 1403.6910 1-4 EEL = -1823.9229 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4320 -1.7854E+04 1.2903E+00 7.0501E+01 HE3 833 BOND = 121.0680 ANGLE = 1253.0539 DIHED = 1543.6137 VDWAALS = -334.0198 EEL = -20017.9762 HBOND = 0.0000 1-4 VDW = 1403.6910 1-4 EEL = -1823.9229 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4325 -1.7847E+04 1.2903E+00 7.0501E+01 HE3 833 BOND = 121.0680 ANGLE = 1253.0539 DIHED = 1543.6137 VDWAALS = -334.0205 EEL = -20010.2051 HBOND = 0.0000 1-4 VDW = 1403.6910 1-4 EEL = -1823.9229 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4330 -1.7825E+04 1.2497E+00 6.8086E+01 HE3 833 BOND = 120.3607 ANGLE = 1252.9620 DIHED = 1543.6339 VDWAALS = -334.2617 EEL = -19987.9242 HBOND = 0.0000 1-4 VDW = 1403.7062 1-4 EEL = -1823.9736 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4335 -1.7854E+04 1.2900E+00 7.0486E+01 HE3 833 BOND = 121.0635 ANGLE = 1253.0534 DIHED = 1543.6138 VDWAALS = -334.0213 EEL = -20017.9758 HBOND = 0.0000 1-4 VDW = 1403.6911 1-4 EEL = -1823.9233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4340 -1.7854E+04 1.2900E+00 7.0485E+01 HE3 833 BOND = 121.0631 ANGLE = 1253.0533 DIHED = 1543.6138 VDWAALS = -334.0215 EEL = -20017.9757 HBOND = 0.0000 1-4 VDW = 1403.6911 1-4 EEL = -1823.9233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4345 -1.7854E+04 1.2900E+00 7.0485E+01 HE3 833 BOND = 121.0631 ANGLE = 1253.0533 DIHED = 1543.6138 VDWAALS = -334.0215 EEL = -20017.9757 HBOND = 0.0000 1-4 VDW = 1403.6911 1-4 EEL = -1823.9233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -1.7854E+04 1.2900E+00 7.0484E+01 HE3 833 BOND = 121.0630 ANGLE = 1253.0533 DIHED = 1543.6138 VDWAALS = -334.0215 EEL = -20017.9757 HBOND = 0.0000 1-4 VDW = 1403.6911 1-4 EEL = -1823.9233 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4355 -1.7833E+04 1.2495E+00 6.8076E+01 HE3 833 BOND = 120.3575 ANGLE = 1252.9616 DIHED = 1543.6338 VDWAALS = -334.2617 EEL = -19995.6951 HBOND = 0.0000 1-4 VDW = 1403.7063 1-4 EEL = -1823.9739 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4360 -1.7844E+04 1.2896E+00 7.0465E+01 HE3 833 BOND = 121.0573 ANGLE = 1253.0526 DIHED = 1543.6140 VDWAALS = -334.0240 EEL = -20007.2662 HBOND = 0.0000 1-4 VDW = 1403.6912 1-4 EEL = -1823.9237 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4365 -1.7847E+04 1.2898E+00 7.0476E+01 HE3 833 BOND = 121.0604 ANGLE = 1253.0530 DIHED = 1543.6139 VDWAALS = -334.0230 EEL = -20010.2044 HBOND = 0.0000 1-4 VDW = 1403.6912 1-4 EEL = -1823.9235 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4370 -1.7836E+04 1.2898E+00 7.0475E+01 HE3 833 BOND = 121.0602 ANGLE = 1253.0529 DIHED = 1543.6139 VDWAALS = -334.0237 EEL = -19999.4954 HBOND = 0.0000 1-4 VDW = 1403.6912 1-4 EEL = -1823.9235 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4375 -1.7847E+04 1.2898E+00 7.0475E+01 HE3 833 BOND = 121.0603 ANGLE = 1253.0530 DIHED = 1543.6139 VDWAALS = -334.0231 EEL = -20010.2044 HBOND = 0.0000 1-4 VDW = 1403.6912 1-4 EEL = -1823.9235 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4380 -1.7844E+04 1.2494E+00 6.8065E+01 HE3 833 BOND = 120.3544 ANGLE = 1252.9610 DIHED = 1543.6338 VDWAALS = -334.2621 EEL = -20006.4037 HBOND = 0.0000 1-4 VDW = 1403.7062 1-4 EEL = -1823.9740 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4385 -1.7870E+04 7.7770E-01 3.7045E+01 HE3 833 BOND = 113.2737 ANGLE = 1251.7567 DIHED = 1543.9277 VDWAALS = -337.1548 EEL = -20021.0021 HBOND = 0.0000 1-4 VDW = 1403.9213 1-4 EEL = -1824.6803 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4390 -1.7886E+04 7.9254E-01 4.0473E+01 HD2 1178 BOND = 116.2497 ANGLE = 1246.2807 DIHED = 1544.6731 VDWAALS = -344.6347 EEL = -20026.2621 HBOND = 0.0000 1-4 VDW = 1403.6359 1-4 EEL = -1825.9153 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4395 -1.7898E+04 7.7701E-01 3.8510E+01 HD2 1178 BOND = 116.0475 ANGLE = 1246.3941 DIHED = 1544.6617 VDWAALS = -344.5315 EEL = -20038.2677 HBOND = 0.0000 1-4 VDW = 1403.6525 1-4 EEL = -1825.9057 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -1.7896E+04 7.7867E-01 3.8724E+01 HD2 1178 BOND = 116.0693 ANGLE = 1246.3817 DIHED = 1544.6630 VDWAALS = -344.5430 EEL = -20036.6150 HBOND = 0.0000 1-4 VDW = 1403.6507 1-4 EEL = -1825.9067 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4405 -1.7850E+04 6.7013E-01 2.4690E+01 HD2 1178 BOND = 114.4631 ANGLE = 1245.9662 DIHED = 1544.6919 VDWAALS = -343.4100 EEL = -19989.8127 HBOND = 0.0000 1-4 VDW = 1403.6688 1-4 EEL = -1825.8665 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4410 -1.7905E+04 7.2611E-01 3.2189E+01 HD2 1178 BOND = 115.3075 ANGLE = 1246.1901 DIHED = 1544.6760 VDWAALS = -344.0246 EEL = -20045.1044 HBOND = 0.0000 1-4 VDW = 1403.6592 1-4 EEL = -1825.8882 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4415 -1.7905E+04 7.2598E-01 3.2172E+01 HD2 1178 BOND = 115.3056 ANGLE = 1246.1896 DIHED = 1544.6760 VDWAALS = -344.0232 EEL = -20045.1050 HBOND = 0.0000 1-4 VDW = 1403.6592 1-4 EEL = -1825.8882 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4420 -1.7890E+04 7.2164E-01 3.1672E+01 HD2 1178 BOND = 115.2481 ANGLE = 1246.1746 DIHED = 1544.6771 VDWAALS = -343.9833 EEL = -20029.4401 HBOND = 0.0000 1-4 VDW = 1403.6599 1-4 EEL = -1825.8867 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4425 -1.7890E+04 7.2168E-01 3.1677E+01 HD2 1178 BOND = 115.2486 ANGLE = 1246.1747 DIHED = 1544.6771 VDWAALS = -343.9837 EEL = -20029.4400 HBOND = 0.0000 1-4 VDW = 1403.6599 1-4 EEL = -1825.8867 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4430 -1.7811E+04 6.4937E-01 2.1708E+01 HD2 1178 BOND = 114.1245 ANGLE = 1245.8541 DIHED = 1544.7032 VDWAALS = -343.1475 EEL = -19950.7694 HBOND = 0.0000 1-4 VDW = 1403.6716 1-4 EEL = -1825.8558 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4435 -1.7890E+04 7.2041E-01 3.1515E+01 HD2 1178 BOND = 115.2298 ANGLE = 1246.1695 DIHED = 1544.6775 VDWAALS = -343.9703 EEL = -20029.4469 HBOND = 0.0000 1-4 VDW = 1403.6600 1-4 EEL = -1825.8862 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4440 -1.7879E+04 7.1796E-01 3.1209E+01 HD2 1178 BOND = 115.1943 ANGLE = 1246.1596 DIHED = 1544.6783 VDWAALS = -343.9457 EEL = -20018.4868 HBOND = 0.0000 1-4 VDW = 1403.6604 1-4 EEL = -1825.8853 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4445 -1.7890E+04 7.2039E-01 3.1512E+01 HD2 1178 BOND = 115.2295 ANGLE = 1246.1694 DIHED = 1544.6775 VDWAALS = -343.9701 EEL = -20029.4470 HBOND = 0.0000 1-4 VDW = 1403.6601 1-4 EEL = -1825.8862 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -1.7890E+04 7.2039E-01 3.1512E+01 HD2 1178 BOND = 115.2294 ANGLE = 1246.1694 DIHED = 1544.6775 VDWAALS = -343.9700 EEL = -20029.4470 HBOND = 0.0000 1-4 VDW = 1403.6601 1-4 EEL = -1825.8862 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4455 -1.7822E+04 6.4891E-01 2.1632E+01 HD2 1178 BOND = 114.1142 ANGLE = 1245.8521 DIHED = 1544.7030 VDWAALS = -343.1409 EEL = -19961.7450 HBOND = 0.0000 1-4 VDW = 1403.6717 1-4 EEL = -1825.8553 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4460 -1.7890E+04 7.1970E-01 3.1423E+01 HD2 1178 BOND = 115.2191 ANGLE = 1246.1665 DIHED = 1544.6777 VDWAALS = -343.9628 EEL = -20029.4507 HBOND = 0.0000 1-4 VDW = 1403.6602 1-4 EEL = -1825.8860 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4465 -1.7882E+04 7.1492E-01 3.0806E+01 HD2 1178 BOND = 115.1474 ANGLE = 1246.1465 DIHED = 1544.6793 VDWAALS = -343.9125 EEL = -20021.6380 HBOND = 0.0000 1-4 VDW = 1403.6609 1-4 EEL = -1825.8840 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4470 -1.7890E+04 7.1665E-01 3.1032E+01 HD2 1178 BOND = 115.1736 ANGLE = 1246.1538 DIHED = 1544.6787 VDWAALS = -343.9305 EEL = -20029.4674 HBOND = 0.0000 1-4 VDW = 1403.6606 1-4 EEL = -1825.8847 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4475 -1.7890E+04 7.1664E-01 3.1031E+01 HD2 1178 BOND = 115.1735 ANGLE = 1246.1538 DIHED = 1544.6787 VDWAALS = -343.9304 EEL = -20029.4674 HBOND = 0.0000 1-4 VDW = 1403.6606 1-4 EEL = -1825.8847 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4480 -1.7808E+04 6.4565E-01 2.1178E+01 HD2 1178 BOND = 114.0636 ANGLE = 1245.8326 DIHED = 1544.7054 VDWAALS = -343.0996 EEL = -19947.3768 HBOND = 0.0000 1-4 VDW = 1403.6723 1-4 EEL = -1825.8541 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4485 -1.7890E+04 7.1592E-01 3.0938E+01 HD2 1178 BOND = 115.1627 ANGLE = 1246.1508 DIHED = 1544.6790 VDWAALS = -343.9227 EEL = -20029.4715 HBOND = 0.0000 1-4 VDW = 1403.6607 1-4 EEL = -1825.8844 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4490 -1.7879E+04 7.1112E-01 3.0328E+01 HD2 1178 BOND = 115.0919 ANGLE = 1246.1307 DIHED = 1544.6806 VDWAALS = -343.8726 EEL = -20018.5248 HBOND = 0.0000 1-4 VDW = 1403.6615 1-4 EEL = -1825.8825 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4495 -1.7890E+04 7.1586E-01 3.0931E+01 HD2 1178 BOND = 115.1619 ANGLE = 1246.1505 DIHED = 1544.6790 VDWAALS = -343.9221 EEL = -20029.4718 HBOND = 0.0000 1-4 VDW = 1403.6607 1-4 EEL = -1825.8844 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -1.7890E+04 7.1581E-01 3.0924E+01 HD2 1178 BOND = 115.1611 ANGLE = 1246.1503 DIHED = 1544.6790 VDWAALS = -343.9216 EEL = -20029.4720 HBOND = 0.0000 1-4 VDW = 1403.6607 1-4 EEL = -1825.8844 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4505 -1.7811E+04 6.4511E-01 2.1086E+01 HD2 1178 BOND = 114.0513 ANGLE = 1245.8302 DIHED = 1544.7052 VDWAALS = -343.0923 EEL = -19950.5146 HBOND = 0.0000 1-4 VDW = 1403.6724 1-4 EEL = -1825.8533 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4510 -1.7890E+04 7.1513E-01 3.0837E+01 HD2 1178 BOND = 115.1509 ANGLE = 1246.1474 DIHED = 1544.6792 VDWAALS = -343.9143 EEL = -20029.4758 HBOND = 0.0000 1-4 VDW = 1403.6609 1-4 EEL = -1825.8841 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4515 -1.7882E+04 7.1043E-01 3.0227E+01 HD2 1178 BOND = 115.0801 ANGLE = 1246.1275 DIHED = 1544.6808 VDWAALS = -343.8644 EEL = -20021.6632 HBOND = 0.0000 1-4 VDW = 1403.6616 1-4 EEL = -1825.8822 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4520 -1.7890E+04 7.1507E-01 3.0829E+01 HD2 1178 BOND = 115.1500 ANGLE = 1246.1472 DIHED = 1544.6793 VDWAALS = -343.9137 EEL = -20029.4762 HBOND = 0.0000 1-4 VDW = 1403.6609 1-4 EEL = -1825.8841 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4525 -1.7882E+04 7.1429E-01 3.0725E+01 HD2 1178 BOND = 115.1380 ANGLE = 1246.1438 DIHED = 1544.6795 VDWAALS = -343.9058 EEL = -20021.6417 HBOND = 0.0000 1-4 VDW = 1403.6610 1-4 EEL = -1825.8838 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4530 -1.7811E+04 6.4374E-01 2.0891E+01 HD2 1178 BOND = 114.0287 ANGLE = 1245.8222 DIHED = 1544.7060 VDWAALS = -343.0747 EEL = -19950.5255 HBOND = 0.0000 1-4 VDW = 1403.6726 1-4 EEL = -1825.8525 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4535 -1.7882E+04 7.1323E-01 3.0590E+01 HD2 1178 BOND = 115.1222 ANGLE = 1246.1393 DIHED = 1544.6799 VDWAALS = -343.8945 EEL = -20021.6476 HBOND = 0.0000 1-4 VDW = 1403.6611 1-4 EEL = -1825.8833 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4540 -1.7871E+04 7.0866E-01 2.9981E+01 HD2 1178 BOND = 115.0515 ANGLE = 1246.1193 DIHED = 1544.6815 VDWAALS = -343.8444 EEL = -20010.4245 HBOND = 0.0000 1-4 VDW = 1403.6619 1-4 EEL = -1825.8814 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4545 -1.7882E+04 7.0968E-01 3.0130E+01 HD2 1178 BOND = 115.0688 ANGLE = 1246.1242 DIHED = 1544.6811 VDWAALS = -343.8563 EEL = -20021.6675 HBOND = 0.0000 1-4 VDW = 1403.6617 1-4 EEL = -1825.8819 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -1.7882E+04 7.0925E-01 3.0074E+01 HD2 1178 BOND = 115.0623 ANGLE = 1246.1223 DIHED = 1544.6813 VDWAALS = -343.8517 EEL = -20021.6700 HBOND = 0.0000 1-4 VDW = 1403.6618 1-4 EEL = -1825.8817 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4555 -1.7809E+04 6.3988E-01 2.0300E+01 HD2 1178 BOND = 113.9624 ANGLE = 1245.7966 DIHED = 1544.7091 VDWAALS = -343.0201 EEL = -19948.2519 HBOND = 0.0000 1-4 VDW = 1403.6733 1-4 EEL = -1825.8509 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4560 -1.7882E+04 7.0845E-01 2.9970E+01 HD2 1178 BOND = 115.0503 ANGLE = 1246.1188 DIHED = 1544.6816 VDWAALS = -343.8430 EEL = -20021.6746 HBOND = 0.0000 1-4 VDW = 1403.6619 1-4 EEL = -1825.8813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4565 -1.7868E+04 7.0616E-01 2.9668E+01 HD2 1178 BOND = 115.0152 ANGLE = 1246.1087 DIHED = 1544.6824 VDWAALS = -343.8181 EEL = -20007.3044 HBOND = 0.0000 1-4 VDW = 1403.6622 1-4 EEL = -1825.8804 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4570 -1.7882E+04 7.0842E-01 2.9966E+01 HD2 1178 BOND = 115.0498 ANGLE = 1246.1187 DIHED = 1544.6816 VDWAALS = -343.8426 EEL = -20021.6747 HBOND = 0.0000 1-4 VDW = 1403.6619 1-4 EEL = -1825.8813 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4575 -1.7882E+04 7.0802E-01 2.9915E+01 HD2 1178 BOND = 115.0439 ANGLE = 1246.1170 DIHED = 1544.6817 VDWAALS = -343.8384 EEL = -20021.6770 HBOND = 0.0000 1-4 VDW = 1403.6619 1-4 EEL = -1825.8812 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4580 -1.7813E+04 6.3907E-01 2.0180E+01 HD2 1178 BOND = 113.9470 ANGLE = 1245.7927 DIHED = 1544.7091 VDWAALS = -343.0094 EEL = -19952.7102 HBOND = 0.0000 1-4 VDW = 1403.6735 1-4 EEL = -1825.8502 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4585 -1.7855E+04 6.8852E-01 2.7430E+01 HD2 1178 BOND = 114.7572 ANGLE = 1246.0337 DIHED = 1544.6887 VDWAALS = -343.6311 EEL = -19995.0979 HBOND = 0.0000 1-4 VDW = 1403.6649 1-4 EEL = -1825.8732 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4590 -1.7878E+04 7.0730E-01 2.9807E+01 HD2 1178 BOND = 115.0313 ANGLE = 1246.1134 DIHED = 1544.6820 VDWAALS = -343.8292 EEL = -20018.2713 HBOND = 0.0000 1-4 VDW = 1403.6621 1-4 EEL = -1825.8808 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4595 -1.7879E+04 7.0505E-01 2.9514E+01 HD2 1178 BOND = 114.9973 ANGLE = 1246.1035 DIHED = 1544.6828 VDWAALS = -343.8047 EEL = -20018.2843 HBOND = 0.0000 1-4 VDW = 1403.6624 1-4 EEL = -1825.8799 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -1.7879E+04 7.0456E-01 2.9450E+01 HD2 1178 BOND = 114.9899 ANGLE = 1246.1014 DIHED = 1544.6830 VDWAALS = -343.7994 EEL = -20018.2871 HBOND = 0.0000 1-4 VDW = 1403.6625 1-4 EEL = -1825.8797 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4605 -1.7812E+04 6.3604E-01 1.9770E+01 HD2 1178 BOND = 113.9002 ANGLE = 1245.7738 DIHED = 1544.7120 VDWAALS = -342.9727 EEL = -19951.6695 HBOND = 0.0000 1-4 VDW = 1403.6746 1-4 EEL = -1825.8490 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4610 -1.7891E+04 7.0392E-01 2.9382E+01 HD2 1178 BOND = 114.9820 ANGLE = 1246.0991 DIHED = 1544.6832 VDWAALS = -343.7932 EEL = -20031.0313 HBOND = 0.0000 1-4 VDW = 1403.6626 1-4 EEL = -1825.8795 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4615 -1.7891E+04 7.0387E-01 2.9375E+01 HD2 1178 BOND = 114.9812 ANGLE = 1246.0988 DIHED = 1544.6832 VDWAALS = -343.7926 EEL = -20031.0316 HBOND = 0.0000 1-4 VDW = 1403.6626 1-4 EEL = -1825.8794 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4620 -1.7880E+04 7.0265E-01 2.9225E+01 HD2 1178 BOND = 114.9638 ANGLE = 1246.0937 DIHED = 1544.6837 VDWAALS = -343.7806 EEL = -20020.0653 HBOND = 0.0000 1-4 VDW = 1403.6628 1-4 EEL = -1825.8790 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4625 -1.7880E+04 7.0336E-01 2.9318E+01 HD2 1178 BOND = 114.9745 ANGLE = 1246.0969 DIHED = 1544.6834 VDWAALS = -343.7884 EEL = -20020.0611 HBOND = 0.0000 1-4 VDW = 1403.6627 1-4 EEL = -1825.8793 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4630 -1.7799E+04 6.3507E-01 1.9610E+01 HD2 1178 BOND = 113.8828 ANGLE = 1245.7678 DIHED = 1544.7120 VDWAALS = -342.9578 EEL = -19937.9761 HBOND = 0.0000 1-4 VDW = 1403.6740 1-4 EEL = -1825.8479 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4635 -1.7880E+04 7.0286E-01 2.9253E+01 HD2 1178 BOND = 114.9670 ANGLE = 1246.0947 DIHED = 1544.6836 VDWAALS = -343.7829 EEL = -20020.0640 HBOND = 0.0000 1-4 VDW = 1403.6627 1-4 EEL = -1825.8791 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4640 -1.7891E+04 7.0296E-01 2.9256E+01 HD2 1178 BOND = 114.9674 ANGLE = 1246.0948 DIHED = 1544.6836 VDWAALS = -343.7827 EEL = -20031.0369 HBOND = 0.0000 1-4 VDW = 1403.6627 1-4 EEL = -1825.8791 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4645 -1.7891E+04 7.0295E-01 2.9255E+01 HD2 1178 BOND = 114.9672 ANGLE = 1246.0947 DIHED = 1544.6836 VDWAALS = -343.7825 EEL = -20031.0370 HBOND = 0.0000 1-4 VDW = 1403.6627 1-4 EEL = -1825.8791 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -1.7891E+04 7.0295E-01 2.9255E+01 HD2 1178 BOND = 114.9672 ANGLE = 1246.0947 DIHED = 1544.6836 VDWAALS = -343.7825 EEL = -20031.0370 HBOND = 0.0000 1-4 VDW = 1403.6627 1-4 EEL = -1825.8791 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4655 -1.7810E+04 6.3495E-01 1.9580E+01 HD2 1178 BOND = 113.8777 ANGLE = 1245.7676 DIHED = 1544.7116 VDWAALS = -342.9553 EEL = -19948.9492 HBOND = 0.0000 1-4 VDW = 1403.6740 1-4 EEL = -1825.8476 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4660 -1.7848E+04 6.8376E-01 2.6794E+01 HD2 1178 BOND = 114.6835 ANGLE = 1246.0110 DIHED = 1544.6907 VDWAALS = -343.5774 EEL = -19987.2893 HBOND = 0.0000 1-4 VDW = 1403.6656 1-4 EEL = -1825.8710 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4665 -1.7893E+04 7.0234E-01 2.9176E+01 HD2 1178 BOND = 114.9581 ANGLE = 1246.0921 DIHED = 1544.6838 VDWAALS = -343.7759 EEL = -20032.6287 HBOND = 0.0000 1-4 VDW = 1403.6628 1-4 EEL = -1825.8788 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4670 -1.7893E+04 6.9837E-01 2.8657E+01 HD2 1178 BOND = 114.8978 ANGLE = 1246.0744 DIHED = 1544.6853 VDWAALS = -343.7322 EEL = -20032.6522 HBOND = 0.0000 1-4 VDW = 1403.6634 1-4 EEL = -1825.8771 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4675 -1.7893E+04 6.9837E-01 2.8657E+01 HD2 1178 BOND = 114.8978 ANGLE = 1246.0744 DIHED = 1544.6853 VDWAALS = -343.7322 EEL = -20032.6522 HBOND = 0.0000 1-4 VDW = 1403.6634 1-4 EEL = -1825.8771 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4680 -1.7793E+04 6.3098E-01 1.9001E+01 HD2 1178 BOND = 113.8127 ANGLE = 1245.7401 DIHED = 1544.7157 VDWAALS = -342.9029 EEL = -19932.5341 HBOND = 0.0000 1-4 VDW = 1403.6756 1-4 EEL = -1825.8441 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4685 -1.7875E+04 6.9685E-01 2.8562E+01 HD2 1178 BOND = 114.8869 ANGLE = 1246.0711 DIHED = 1544.6856 VDWAALS = -343.7249 EEL = -20014.6571 HBOND = 0.0000 1-4 VDW = 1403.6635 1-4 EEL = -1825.8768 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4690 -1.7872E+04 6.9459E-01 2.8264E+01 HD2 1178 BOND = 114.8524 ANGLE = 1246.0607 DIHED = 1544.6865 VDWAALS = -343.7002 EEL = -20011.4854 HBOND = 0.0000 1-4 VDW = 1403.6639 1-4 EEL = -1825.8758 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4695 -1.7875E+04 6.9683E-01 2.8559E+01 HD2 1178 BOND = 114.8865 ANGLE = 1246.0710 DIHED = 1544.6856 VDWAALS = -343.7246 EEL = -20014.6573 HBOND = 0.0000 1-4 VDW = 1403.6635 1-4 EEL = -1825.8768 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -1.7875E+04 6.9646E-01 2.8511E+01 HD2 1178 BOND = 114.8809 ANGLE = 1246.0693 DIHED = 1544.6858 VDWAALS = -343.7205 EEL = -20014.6595 HBOND = 0.0000 1-4 VDW = 1403.6636 1-4 EEL = -1825.8766 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4705 -1.7794E+04 6.3014E-01 1.8880E+01 HD2 1178 BOND = 113.7971 ANGLE = 1245.7359 DIHED = 1544.7158 VDWAALS = -342.8926 EEL = -19932.8038 HBOND = 0.0000 1-4 VDW = 1403.6758 1-4 EEL = -1825.8434 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4710 -1.7877E+04 6.9581E-01 2.8425E+01 HD2 1178 BOND = 114.8710 ANGLE = 1246.0663 DIHED = 1544.6860 VDWAALS = -343.7132 EEL = -20016.9145 HBOND = 0.0000 1-4 VDW = 1403.6637 1-4 EEL = -1825.8763 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4715 -1.7861E+04 6.9128E-01 2.7828E+01 HD2 1178 BOND = 114.8018 ANGLE = 1246.0455 DIHED = 1544.6879 VDWAALS = -343.6643 EEL = -20000.9481 HBOND = 0.0000 1-4 VDW = 1403.6645 1-4 EEL = -1825.8742 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4720 -1.7883E+04 6.9471E-01 2.8271E+01 HD2 1178 BOND = 114.8530 ANGLE = 1246.0609 DIHED = 1544.6865 VDWAALS = -343.7002 EEL = -20022.4582 HBOND = 0.0000 1-4 VDW = 1403.6639 1-4 EEL = -1825.8758 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4725 -1.7883E+04 6.9374E-01 2.8142E+01 HD2 1178 BOND = 114.8381 ANGLE = 1246.0564 DIHED = 1544.6869 VDWAALS = -343.6893 EEL = -20022.4641 HBOND = 0.0000 1-4 VDW = 1403.6641 1-4 EEL = -1825.8753 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4730 -1.7798E+04 6.2779E-01 1.8553E+01 HD2 1178 BOND = 113.7610 ANGLE = 1245.7201 DIHED = 1544.7182 VDWAALS = -342.8610 EEL = -19937.4630 HBOND = 0.0000 1-4 VDW = 1403.6762 1-4 EEL = -1825.8416 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4735 -1.7851E+04 6.7542E-01 2.5694E+01 HD2 1178 BOND = 114.5565 ANGLE = 1245.9700 DIHED = 1544.6949 VDWAALS = -343.4817 EEL = -19990.4079 HBOND = 0.0000 1-4 VDW = 1403.6672 1-4 EEL = -1825.8667 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4740 -1.7880E+04 6.9308E-01 2.8056E+01 HD2 1178 BOND = 114.8281 ANGLE = 1246.0534 DIHED = 1544.6872 VDWAALS = -343.6822 EEL = -20019.7844 HBOND = 0.0000 1-4 VDW = 1403.6642 1-4 EEL = -1825.8750 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4745 -1.7869E+04 6.9300E-01 2.8055E+01 HD2 1178 BOND = 114.8280 ANGLE = 1246.0533 DIHED = 1544.6872 VDWAALS = -343.6827 EEL = -20008.8114 HBOND = 0.0000 1-4 VDW = 1403.6642 1-4 EEL = -1825.8750 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -1.7869E+04 6.9300E-01 2.8055E+01 HD2 1178 BOND = 114.8280 ANGLE = 1246.0533 DIHED = 1544.6872 VDWAALS = -343.6827 EEL = -20008.8114 HBOND = 0.0000 1-4 VDW = 1403.6642 1-4 EEL = -1825.8750 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4755 -1.7801E+04 6.2751E-01 1.8496E+01 HD2 1178 BOND = 113.7526 ANGLE = 1245.7190 DIHED = 1544.7179 VDWAALS = -342.8568 EEL = -19940.5991 HBOND = 0.0000 1-4 VDW = 1403.6763 1-4 EEL = -1825.8408 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4760 -1.7854E+04 6.7505E-01 2.5632E+01 HD2 1178 BOND = 114.5488 ANGLE = 1245.9681 DIHED = 1544.6949 VDWAALS = -343.4767 EEL = -19993.5447 HBOND = 0.0000 1-4 VDW = 1403.6672 1-4 EEL = -1825.8663 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4765 -1.7883E+04 6.9258E-01 2.7988E+01 HD2 1178 BOND = 114.8202 ANGLE = 1246.0510 DIHED = 1544.6874 VDWAALS = -343.6765 EEL = -20022.5931 HBOND = 0.0000 1-4 VDW = 1403.6643 1-4 EEL = -1825.8748 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4770 -1.7878E+04 6.9204E-01 2.7914E+01 HD2 1178 BOND = 114.8117 ANGLE = 1246.0484 DIHED = 1544.6876 VDWAALS = -343.6709 EEL = -20017.2124 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8745 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4775 -1.7885E+04 6.9210E-01 2.7925E+01 HD2 1178 BOND = 114.8129 ANGLE = 1246.0487 DIHED = 1544.6876 VDWAALS = -343.6711 EEL = -20025.0509 HBOND = 0.0000 1-4 VDW = 1403.6643 1-4 EEL = -1825.8746 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4780 -1.7802E+04 6.2649E-01 1.8369E+01 HD2 1178 BOND = 113.7396 ANGLE = 1245.7119 DIHED = 1544.7192 VDWAALS = -342.8433 EEL = -19941.1181 HBOND = 0.0000 1-4 VDW = 1403.6764 1-4 EEL = -1825.8410 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4785 -1.7875E+04 6.9188E-01 2.7894E+01 HD2 1178 BOND = 114.8094 ANGLE = 1246.0477 DIHED = 1544.6877 VDWAALS = -343.6692 EEL = -20014.9623 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8744 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4790 -1.7872E+04 6.9178E-01 2.7892E+01 HD2 1178 BOND = 114.8091 ANGLE = 1246.0476 DIHED = 1544.6877 VDWAALS = -343.6690 EEL = -20011.8283 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8744 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4795 -1.7875E+04 6.9188E-01 2.7894E+01 HD2 1178 BOND = 114.8094 ANGLE = 1246.0477 DIHED = 1544.6877 VDWAALS = -343.6692 EEL = -20014.9623 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8744 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -1.7872E+04 6.9179E-01 2.7894E+01 HD2 1178 BOND = 114.8093 ANGLE = 1246.0476 DIHED = 1544.6877 VDWAALS = -343.6691 EEL = -20011.8282 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8744 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4805 -1.7805E+04 6.2649E-01 1.8354E+01 HD2 1178 BOND = 113.7360 ANGLE = 1245.7127 DIHED = 1544.7187 VDWAALS = -342.8431 EEL = -19944.2516 HBOND = 0.0000 1-4 VDW = 1403.6764 1-4 EEL = -1825.8403 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4810 -1.7872E+04 6.9168E-01 2.7879E+01 HD2 1178 BOND = 114.8076 ANGLE = 1246.0471 DIHED = 1544.6878 VDWAALS = -343.6679 EEL = -20011.8289 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8744 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4815 -1.7873E+04 6.9166E-01 2.7865E+01 HD2 1178 BOND = 114.8059 ANGLE = 1246.0466 DIHED = 1544.6878 VDWAALS = -343.6667 EEL = -20012.5088 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4820 -1.7857E+04 6.9154E-01 2.7864E+01 HD2 1178 BOND = 114.8059 ANGLE = 1246.0466 DIHED = 1544.6878 VDWAALS = -343.6674 EEL = -19996.2407 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4825 -1.7873E+04 6.9166E-01 2.7865E+01 HD2 1178 BOND = 114.8059 ANGLE = 1246.0466 DIHED = 1544.6878 VDWAALS = -343.6667 EEL = -20012.5088 HBOND = 0.0000 1-4 VDW = 1403.6644 1-4 EEL = -1825.8743 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4830 -1.7824E+04 6.2634E-01 1.8314E+01 HD2 1178 BOND = 113.7314 ANGLE = 1245.7112 DIHED = 1544.7191 VDWAALS = -342.8394 EEL = -19962.9794 HBOND = 0.0000 1-4 VDW = 1403.6777 1-4 EEL = -1825.8388 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4835 -1.7875E+04 6.9071E-01 2.7739E+01 HD2 1178 BOND = 114.7913 ANGLE = 1246.0421 DIHED = 1544.6882 VDWAALS = -343.6560 EEL = -20014.9696 HBOND = 0.0000 1-4 VDW = 1403.6646 1-4 EEL = -1825.8739 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4840 -1.7862E+04 6.8206E-01 2.6562E+01 HD2 1178 BOND = 114.6553 ANGLE = 1246.0005 DIHED = 1544.6920 VDWAALS = -343.5564 EEL = -20001.9838 HBOND = 0.0000 1-4 VDW = 1403.6662 1-4 EEL = -1825.8695 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4845 -1.7878E+04 6.9060E-01 2.7724E+01 HD2 1178 BOND = 114.7896 ANGLE = 1246.0416 DIHED = 1544.6883 VDWAALS = -343.6547 EEL = -20017.2214 HBOND = 0.0000 1-4 VDW = 1403.6646 1-4 EEL = -1825.8738 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -1.7878E+04 6.8951E-01 2.7579E+01 HD2 1178 BOND = 114.7728 ANGLE = 1246.0365 DIHED = 1544.6887 VDWAALS = -343.6424 EEL = -20017.2283 HBOND = 0.0000 1-4 VDW = 1403.6648 1-4 EEL = -1825.8733 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4855 -1.7818E+04 6.2449E-01 1.8054E+01 HD2 1178 BOND = 113.7031 ANGLE = 1245.6981 DIHED = 1544.7211 VDWAALS = -342.8141 EEL = -19956.8638 HBOND = 0.0000 1-4 VDW = 1403.6781 1-4 EEL = -1825.8383 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4860 -1.7861E+04 6.8863E-01 2.7459E+01 HD2 1178 BOND = 114.7589 ANGLE = 1246.0322 DIHED = 1544.6891 VDWAALS = -343.6327 EEL = -20000.5993 HBOND = 0.0000 1-4 VDW = 1403.6650 1-4 EEL = -1825.8728 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4865 -1.7872E+04 6.8856E-01 2.7466E+01 HD2 1178 BOND = 114.7597 ANGLE = 1246.0324 DIHED = 1544.6891 VDWAALS = -343.6327 EEL = -20011.8485 HBOND = 0.0000 1-4 VDW = 1403.6650 1-4 EEL = -1825.8729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4870 -1.7872E+04 6.8856E-01 2.7466E+01 HD2 1178 BOND = 114.7597 ANGLE = 1246.0324 DIHED = 1544.6891 VDWAALS = -343.6327 EEL = -20011.8485 HBOND = 0.0000 1-4 VDW = 1403.6650 1-4 EEL = -1825.8729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4875 -1.7872E+04 6.8856E-01 2.7466E+01 HD2 1178 BOND = 114.7597 ANGLE = 1246.0324 DIHED = 1544.6891 VDWAALS = -343.6327 EEL = -20011.8485 HBOND = 0.0000 1-4 VDW = 1403.6650 1-4 EEL = -1825.8729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4880 -1.7821E+04 6.2406E-01 1.7976E+01 HD2 1178 BOND = 113.6922 ANGLE = 1245.6961 DIHED = 1544.7209 VDWAALS = -342.8080 EEL = -19960.0013 HBOND = 0.0000 1-4 VDW = 1403.6782 1-4 EEL = -1825.8374 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4885 -1.7861E+04 6.8813E-01 2.7392E+01 HD2 1178 BOND = 114.7511 ANGLE = 1246.0298 DIHED = 1544.6894 VDWAALS = -343.6270 EEL = -20000.6025 HBOND = 0.0000 1-4 VDW = 1403.6651 1-4 EEL = -1825.8726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4890 -1.7853E+04 6.8809E-01 2.7384E+01 HD2 1178 BOND = 114.7502 ANGLE = 1246.0295 DIHED = 1544.6894 VDWAALS = -343.6270 EEL = -19992.7640 HBOND = 0.0000 1-4 VDW = 1403.6651 1-4 EEL = -1825.8726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4895 -1.7861E+04 6.8807E-01 2.7384E+01 HD2 1178 BOND = 114.7502 ANGLE = 1246.0295 DIHED = 1544.6894 VDWAALS = -343.6263 EEL = -20000.6029 HBOND = 0.0000 1-4 VDW = 1403.6651 1-4 EEL = -1825.8726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -1.7853E+04 6.8809E-01 2.7384E+01 HD2 1178 BOND = 114.7502 ANGLE = 1246.0295 DIHED = 1544.6894 VDWAALS = -343.6270 EEL = -19992.7639 HBOND = 0.0000 1-4 VDW = 1403.6651 1-4 EEL = -1825.8726 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4905 -1.7821E+04 6.2354E-01 1.7898E+01 HD2 1178 BOND = 113.6832 ANGLE = 1245.6925 DIHED = 1544.7213 VDWAALS = -342.8008 EEL = -19960.0062 HBOND = 0.0000 1-4 VDW = 1403.6783 1-4 EEL = -1825.8371 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4910 -1.7860E+04 6.7017E-01 2.4952E+01 HD2 1178 BOND = 114.4700 ANGLE = 1245.9426 DIHED = 1544.6975 VDWAALS = -343.4177 EEL = -19999.6220 HBOND = 0.0000 1-4 VDW = 1403.6685 1-4 EEL = -1825.8634 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4915 -1.7864E+04 6.8707E-01 2.7238E+01 HD2 1178 BOND = 114.7333 ANGLE = 1246.0243 DIHED = 1544.6899 VDWAALS = -343.6139 EEL = -20003.5402 HBOND = 0.0000 1-4 VDW = 1403.6653 1-4 EEL = -1825.8720 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4920 -1.7860E+04 6.8654E-01 2.7167E+01 HD2 1178 BOND = 114.7250 ANGLE = 1246.0217 DIHED = 1544.6901 VDWAALS = -343.6078 EEL = -19999.5007 HBOND = 0.0000 1-4 VDW = 1403.6654 1-4 EEL = -1825.8717 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4925 -1.7864E+04 6.8706E-01 2.7238E+01 HD2 1178 BOND = 114.7332 ANGLE = 1246.0243 DIHED = 1544.6899 VDWAALS = -343.6139 EEL = -20003.5402 HBOND = 0.0000 1-4 VDW = 1403.6653 1-4 EEL = -1825.8720 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4930 -1.7808E+04 6.2249E-01 1.7776E+01 HD2 1178 BOND = 113.6709 ANGLE = 1245.6849 DIHED = 1544.7222 VDWAALS = -342.7879 EEL = -19947.1100 HBOND = 0.0000 1-4 VDW = 1403.6773 1-4 EEL = -1825.8370 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4935 -1.7869E+04 6.8685E-01 2.7225E+01 HD2 1178 BOND = 114.7317 ANGLE = 1246.0238 DIHED = 1544.6899 VDWAALS = -343.6123 EEL = -20008.4963 HBOND = 0.0000 1-4 VDW = 1403.6653 1-4 EEL = -1825.8720 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4940 -1.7857E+04 6.8669E-01 2.7220E+01 HD2 1178 BOND = 114.7311 ANGLE = 1246.0236 DIHED = 1544.6899 VDWAALS = -343.6125 EEL = -19996.2713 HBOND = 0.0000 1-4 VDW = 1403.6653 1-4 EEL = -1825.8719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4945 -1.7873E+04 6.8682E-01 2.7223E+01 HD2 1178 BOND = 114.7314 ANGLE = 1246.0237 DIHED = 1544.6899 VDWAALS = -343.6121 EEL = -20012.5394 HBOND = 0.0000 1-4 VDW = 1403.6653 1-4 EEL = -1825.8719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -1.7873E+04 6.8682E-01 2.7223E+01 HD2 1178 BOND = 114.7314 ANGLE = 1246.0237 DIHED = 1544.6899 VDWAALS = -343.6121 EEL = -20012.5394 HBOND = 0.0000 1-4 VDW = 1403.6653 1-4 EEL = -1825.8719 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4955 -1.7831E+04 6.2255E-01 1.7753E+01 HD2 1178 BOND = 113.6666 ANGLE = 1245.6854 DIHED = 1544.7221 VDWAALS = -342.7864 EEL = -19970.3091 HBOND = 0.0000 1-4 VDW = 1403.6786 1-4 EEL = -1825.8366 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4960 -1.7870E+04 6.8315E-01 2.6716E+01 HD2 1178 BOND = 114.6727 ANGLE = 1246.0055 DIHED = 1544.6916 VDWAALS = -343.5686 EEL = -20009.8162 HBOND = 0.0000 1-4 VDW = 1403.6660 1-4 EEL = -1825.8700 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4965 -1.7870E+04 6.6676E-01 2.4483E+01 HD2 1178 BOND = 114.4162 ANGLE = 1245.9253 DIHED = 1544.6992 VDWAALS = -343.3763 EEL = -20009.9388 HBOND = 0.0000 1-4 VDW = 1403.6691 1-4 EEL = -1825.8617 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4970 -1.7871E+04 6.6331E-01 2.3997E+01 HD2 1178 BOND = 114.3609 ANGLE = 1245.9079 DIHED = 1544.7008 VDWAALS = -343.3342 EEL = -20009.9622 HBOND = 0.0000 1-4 VDW = 1403.6698 1-4 EEL = -1825.8599 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4975 -1.7862E+04 6.6324E-01 2.3987E+01 HD2 1178 BOND = 114.3598 ANGLE = 1245.9075 DIHED = 1544.7009 VDWAALS = -343.3340 EEL = -20001.2841 HBOND = 0.0000 1-4 VDW = 1403.6698 1-4 EEL = -1825.8598 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4980 -1.7796E+04 6.0281E-01 1.4822E+01 HD2 1178 BOND = 113.3308 ANGLE = 1245.5486 DIHED = 1544.7398 VDWAALS = -342.5144 EEL = -19934.5296 HBOND = 0.0000 1-4 VDW = 1403.6824 1-4 EEL = -1825.8237 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4985 -1.7880E+04 6.6144E-01 2.3759E+01 HD2 1178 BOND = 114.3333 ANGLE = 1245.8985 DIHED = 1544.7019 VDWAALS = -343.3129 EEL = -20018.9733 HBOND = 0.0000 1-4 VDW = 1403.6702 1-4 EEL = -1825.8589 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4990 -1.7845E+04 6.5781E-01 2.3201E+01 HD2 1178 BOND = 114.2688 ANGLE = 1245.8765 DIHED = 1544.7042 VDWAALS = -343.2644 EEL = -19984.4466 HBOND = 0.0000 1-4 VDW = 1403.6709 1-4 EEL = -1825.8567 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4995 -1.7880E+04 6.6141E-01 2.3755E+01 HD2 1178 BOND = 114.3329 ANGLE = 1245.8983 DIHED = 1544.7019 VDWAALS = -343.3125 EEL = -20018.9735 HBOND = 0.0000 1-4 VDW = 1403.6702 1-4 EEL = -1825.8589 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -1.7880E+04 6.6091E-01 2.3686E+01 HD2 1178 BOND = 114.3249 ANGLE = 1245.8956 DIHED = 1544.7022 VDWAALS = -343.3064 EEL = -20018.9772 HBOND = 0.0000 1-4 VDW = 1403.6703 1-4 EEL = -1825.8586 RESTRAINT = 0.0000 MAXIMUM NUMBER OF F EVALUATION EXCEEDED FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -1.7880E+04 6.6091E-01 2.3686E+01 HD2 1178 BOND = 114.3249 ANGLE = 1245.8956 DIHED = 1544.7022 VDWAALS = -343.3064 EEL = -20018.9772 HBOND = 0.0000 1-4 VDW = 1403.6703 1-4 EEL = -1825.8586 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Ewald setup time 0.01 ( 0.31% of List ) | Check list validity 3.84 (85.49% of List ) | Map frac coords 0.00 ( 0.02% of List ) | Grid unit cell 0.03 ( 0.62% of List ) | Grid image cell 0.06 ( 1.31% of List ) | Build the list 0.51 (11.26% of List ) | Other 0.04 ( 0.99% of List ) | List time 4.49 ( 1.02% of Nonbo) | Direct Ewald time 319.65 (73.64% of Ewald) | Finish NB virial 1.39 ( 0.32% of Ewald) | Ewald MPI wait 9.91 ( 2.28% of Ewald) | Other 103.13 (23.76% of Ewald) | Ewald time 434.09 (98.97% of Nonbo) | Nonbond force 438.60 (57.05% of Force) | Bond energy 0.86 ( 0.11% of Force) | Angle energy 6.72 ( 0.87% of Force) | Dihedral energy 25.34 ( 3.30% of Force) | FRC Collect time 127.04 (16.52% of Force) | Other 170.21 (22.14% of Force) | Force time 768.77 (100.0% of Runmd) | Runmd Time 768.77 (96.90% of Total) | Other 24.58 ( 3.10% of Total) | Total time 793.37 (99.87% of ALL ) | Highest rstack allocated: 2465 | Highest istack allocated: 807296 | Setup wallclock 4 seconds | Nonsetup wallclock 790 seconds