------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/19/2004 at 13:58:53 [-O]verwriting output File Assignments: | MDIN: anneal.in | MDOUT: gcg_b.ann.out |INPCRD: gcg_b.min.x | PARM: prmtop |RESTRT: gcg_b.ann.x | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: gcg_b.ann.traj |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: simulated annealing protocol, 20 ps &cntrl nstlim=20000, pencut=-0.001, nmropt=1, ntpr=200, ntt=1, ntwx=200, cut=15.0, ntb=0, vlimit=10, / &ewald eedmeth=5, / # #Simple simulated annealing algorithm: # #from steps 0 to 5000: heat the system to 600K #from steps 5001-18000: re-cool to low temperatures with long tautp #from steps 18001-20000: final cooling with short tautp # &wt type='TEMP0', istep1=0,istep2=5000,value1=600., value2=600., / &wt type='TEMP0', istep1=5001, istep2=18000, value1=600.0, value2=100.0, / &wt type='TEMP0', istep1=18001, istep2=20000, value1=0.0, value2=0.0, / &wt type='TAUTP', istep1=0,istep2=5000,value1=0.4, value2=0.4, / &wt type='TAUTP', istep1=5001,istep2=18000,value1=4.0, value2=4.0, / &wt type='TAUTP', istep1=18001,istep2=19000,value1=1.0, value2=1.0, / &wt type='TAUTP', istep1=19001,istep2=20000,value1=0.1, value2=0.05, / &wt type='REST', istep1=0,istep2=3000,value1=0.1, value2=1.0, / &wt type='REST', istep1=3001,istep2=20000,value1=1.0, value2=1.0, / &wt type='END' / LISTOUT=POUT DISANG=RST -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = 40.057 | New format PARM file being parsed. | Version = 1.000 Date = 02/18/04 Time = 18:03:14 NATOM = 632 NTYPES = 15 NBONH = 228 MBONA = 452 NTHETH = 536 MTHETA = 694 NPHIH = 946 MPHIA = 1122 NHPARM = 0 NPARM = 0 NNB = 3508 NRES = 20 NBONA = 452 NTHETA = 694 NPHIA = 1122 NUMBND = 37 NUMANG = 76 NPTRA = 34 NATYP = 25 NPHB = 0 IFBOX = 0 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 52809 | Hollerith 3814 | Integer 287250 | Max Pairs 199396 | Max Rstack 56320 | Max Istack 3160 | Total 2780 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 200, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 200, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 15.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 20000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 10.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 0.00000, tautp = 1.00000 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxcub = 1 scalm = 100.00000, pencut = -0.00100, tausw = 0.10000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 5000 600.000000 600.000000 0 0 TEMP0 5001 18000 600.000000 100.000000 0 0 TEMP0 18001 20000 0.000000 0.000000 0 0 TAUTP 0 5000 0.400000 0.400000 0 0 TAUTP 5001 18000 4.000000 4.000000 0 0 TAUTP 18001 19000 1.000000 1.000000 0 0 TAUTP 19001 20000 0.100000 0.050000 0 0 REST 0 3000 0.100000 1.000000 0 0 REST 3001 20000 1.000000 1.000000 0 0 RESTRAINTS: Requested file redirections: LISTOUT = POUT DISANG = RST Restraints will be read from file: RST Here are comments from the DISANG input file: # # 1 GUA H1' 1 GUA H3' 4.6 Number of restraints read = 626 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 Sum of charges from parm topology file = -17.99999989 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- eedmeth=5: Using 1/r dielectric --------------------------------------------------- | Local SIZE OF NONBOND LIST = 123788 | TOTAL SIZE OF NONBOND LIST = 123788 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -943.4046 EKtot = 0.0000 EPtot = -943.4046 BOND = 23.3213 ANGLE = 101.4567 DIHED = 309.7184 1-4 NB = 158.4468 1-4 EEL = -893.0894 VDWAALS = -307.7469 EELEC = -384.0972 EHBOND = 0.0000 RESTRAINT = 48.5858 EAMBER (non-restraint) = -991.9904 ------------------------------------------------------------------------------ NMR restraints: Bond = 47.646 Angle = 0.000 Torsion = 0.939 =============================================================================== NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 144.07 PRESS = 0.0 Etot = -485.2490 EKtot = 270.5572 EPtot = -755.8061 BOND = 66.5460 ANGLE = 140.4693 DIHED = 391.3582 1-4 NB = 153.1315 1-4 EEL = -864.3822 VDWAALS = -332.8208 EELEC = -350.1133 EHBOND = 0.0000 RESTRAINT = 40.0052 EAMBER (non-restraint) = -795.8113 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.128 Angle = 0.000 Torsion = 0.877 =============================================================================== NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 243.65 PRESS = 0.0 Etot = -101.0943 EKtot = 457.5468 EPtot = -558.6410 BOND = 108.7326 ANGLE = 265.0916 DIHED = 370.5356 1-4 NB = 164.3688 1-4 EEL = -900.8969 VDWAALS = -270.0773 EELEC = -336.3725 EHBOND = 0.0000 RESTRAINT = 39.9771 EAMBER (non-restraint) = -598.6182 ------------------------------------------------------------------------------ NMR restraints: Bond = 38.345 Angle = 0.000 Torsion = 1.632 =============================================================================== NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 353.91 PRESS = 0.0 Etot = 183.3150 EKtot = 664.6145 EPtot = -481.2994 BOND = 134.6288 ANGLE = 285.7641 DIHED = 416.4516 1-4 NB = 179.7714 1-4 EEL = -874.0545 VDWAALS = -275.9241 EELEC = -394.7458 EHBOND = 0.0000 RESTRAINT = 46.8091 EAMBER (non-restraint) = -528.1085 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.670 Angle = 0.000 Torsion = 2.139 =============================================================================== NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 391.13 PRESS = 0.0 Etot = 440.0768 EKtot = 734.4987 EPtot = -294.4220 BOND = 162.8050 ANGLE = 338.5308 DIHED = 474.6476 1-4 NB = 185.6366 1-4 EEL = -925.0927 VDWAALS = -245.4335 EELEC = -332.0259 EHBOND = 0.0000 RESTRAINT = 46.5101 EAMBER (non-restraint) = -340.9320 ------------------------------------------------------------------------------ NMR restraints: Bond = 42.088 Angle = 0.000 Torsion = 4.422 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 453.62 PRESS = 0.0 Etot = 582.4060 EKtot = 851.8496 EPtot = -269.4436 BOND = 184.2229 ANGLE = 385.3928 DIHED = 450.6504 1-4 NB = 175.5811 1-4 EEL = -906.3791 VDWAALS = -247.6203 EELEC = -366.7460 EHBOND = 0.0000 RESTRAINT = 55.4546 EAMBER (non-restraint) = -324.8982 ------------------------------------------------------------------------------ NMR restraints: Bond = 52.866 Angle = 0.000 Torsion = 2.589 =============================================================================== NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 477.73 PRESS = 0.0 Etot = 765.9526 EKtot = 897.1297 EPtot = -131.1770 BOND = 206.4918 ANGLE = 440.7120 DIHED = 474.0841 1-4 NB = 178.3007 1-4 EEL = -911.1118 VDWAALS = -252.4965 EELEC = -315.3923 EHBOND = 0.0000 RESTRAINT = 48.2350 EAMBER (non-restraint) = -179.4121 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.360 Angle = 0.000 Torsion = 3.875 =============================================================================== NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 493.16 PRESS = 0.0 Etot = 857.7221 EKtot = 926.1049 EPtot = -68.3828 BOND = 209.5722 ANGLE = 460.3724 DIHED = 487.0581 1-4 NB = 202.1526 1-4 EEL = -910.3254 VDWAALS = -216.0653 EELEC = -360.3629 EHBOND = 0.0000 RESTRAINT = 59.2154 EAMBER (non-restraint) = -127.5983 ------------------------------------------------------------------------------ NMR restraints: Bond = 54.017 Angle = 0.000 Torsion = 5.199 =============================================================================== NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 537.42 PRESS = 0.0 Etot = 924.4155 EKtot = 1009.2197 EPtot = -84.8042 BOND = 249.2928 ANGLE = 464.2570 DIHED = 447.4610 1-4 NB = 190.8961 1-4 EEL = -887.7652 VDWAALS = -246.3434 EELEC = -340.9297 EHBOND = 0.0000 RESTRAINT = 38.3273 EAMBER (non-restraint) = -123.1315 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.497 Angle = 0.000 Torsion = 4.830 =============================================================================== NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 547.65 PRESS = 0.0 Etot = 943.6681 EKtot = 1028.4325 EPtot = -84.7644 BOND = 266.0634 ANGLE = 486.5387 DIHED = 452.0871 1-4 NB = 204.1121 1-4 EEL = -928.6346 VDWAALS = -227.5773 EELEC = -373.2429 EHBOND = 0.0000 RESTRAINT = 35.8890 EAMBER (non-restraint) = -120.6534 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.429 Angle = 0.000 Torsion = 5.460 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 573.99 PRESS = 0.0 Etot = 1020.8105 EKtot = 1077.8979 EPtot = -57.0874 BOND = 283.6890 ANGLE = 462.9693 DIHED = 460.6475 1-4 NB = 173.7100 1-4 EEL = -911.3548 VDWAALS = -242.6314 EELEC = -324.0639 EHBOND = 0.0000 RESTRAINT = 39.9470 EAMBER (non-restraint) = -97.0344 ------------------------------------------------------------------------------ NMR restraints: Bond = 35.183 Angle = 0.000 Torsion = 4.764 =============================================================================== NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 554.11 PRESS = 0.0 Etot = 1073.3519 EKtot = 1040.5697 EPtot = 32.7822 BOND = 282.9553 ANGLE = 513.3266 DIHED = 483.1380 1-4 NB = 191.6881 1-4 EEL = -917.9205 VDWAALS = -237.6582 EELEC = -323.6917 EHBOND = 0.0000 RESTRAINT = 40.9447 EAMBER (non-restraint) = -8.1625 ------------------------------------------------------------------------------ NMR restraints: Bond = 35.072 Angle = 0.000 Torsion = 5.873 =============================================================================== NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 575.11 PRESS = 0.0 Etot = 1090.2055 EKtot = 1079.9903 EPtot = 10.2152 BOND = 276.4171 ANGLE = 522.8769 DIHED = 461.2066 1-4 NB = 193.5246 1-4 EEL = -904.0383 VDWAALS = -242.8961 EELEC = -338.0104 EHBOND = 0.0000 RESTRAINT = 41.1348 EAMBER (non-restraint) = -30.9196 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.540 Angle = 0.000 Torsion = 7.595 =============================================================================== NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 578.82 PRESS = 0.0 Etot = 1115.4518 EKtot = 1086.9723 EPtot = 28.4795 BOND = 287.4402 ANGLE = 554.5927 DIHED = 476.7063 1-4 NB = 179.3748 1-4 EEL = -903.6985 VDWAALS = -273.8233 EELEC = -331.6669 EHBOND = 0.0000 RESTRAINT = 39.5542 EAMBER (non-restraint) = -11.0746 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.128 Angle = 0.000 Torsion = 5.426 =============================================================================== NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 603.56 PRESS = 0.0 Etot = 1163.2900 EKtot = 1133.4236 EPtot = 29.8664 BOND = 289.0197 ANGLE = 504.9887 DIHED = 460.5560 1-4 NB = 192.3912 1-4 EEL = -894.8723 VDWAALS = -260.6316 EELEC = -308.3640 EHBOND = 0.0000 RESTRAINT = 46.7788 EAMBER (non-restraint) = -16.9124 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.605 Angle = 0.000 Torsion = 9.173 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 561.51 PRESS = 0.0 Etot = 1186.5684 EKtot = 1054.4625 EPtot = 132.1059 BOND = 323.9254 ANGLE = 560.8982 DIHED = 447.4157 1-4 NB = 194.3259 1-4 EEL = -921.1840 VDWAALS = -208.4867 EELEC = -311.0090 EHBOND = 0.0000 RESTRAINT = 46.2204 EAMBER (non-restraint) = 85.8855 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.253 Angle = 0.000 Torsion = 11.968 =============================================================================== NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 591.21 PRESS = 0.0 Etot = 1209.0544 EKtot = 1110.2360 EPtot = 98.8184 BOND = 345.3424 ANGLE = 507.4046 DIHED = 484.3708 1-4 NB = 193.3991 1-4 EEL = -922.9065 VDWAALS = -242.7551 EELEC = -317.4330 EHBOND = 0.0000 RESTRAINT = 51.3960 EAMBER (non-restraint) = 47.4224 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.474 Angle = 0.000 Torsion = 11.922 =============================================================================== NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 584.15 PRESS = 0.0 Etot = 1213.8938 EKtot = 1096.9755 EPtot = 116.9184 BOND = 343.1650 ANGLE = 524.3033 DIHED = 492.8055 1-4 NB = 188.6663 1-4 EEL = -917.6097 VDWAALS = -252.3386 EELEC = -303.1225 EHBOND = 0.0000 RESTRAINT = 41.0492 EAMBER (non-restraint) = 75.8692 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.125 Angle = 0.000 Torsion = 7.924 =============================================================================== NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 598.84 PRESS = 0.0 Etot = 1241.6213 EKtot = 1124.5551 EPtot = 117.0662 BOND = 340.6213 ANGLE = 541.2791 DIHED = 456.7844 1-4 NB = 200.2026 1-4 EEL = -915.0315 VDWAALS = -230.9065 EELEC = -323.4604 EHBOND = 0.0000 RESTRAINT = 47.5771 EAMBER (non-restraint) = 69.4891 ------------------------------------------------------------------------------ NMR restraints: Bond = 38.481 Angle = 0.000 Torsion = 9.096 =============================================================================== NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 581.78 PRESS = 0.0 Etot = 1237.1458 EKtot = 1092.5211 EPtot = 144.6247 BOND = 325.0633 ANGLE = 570.0528 DIHED = 471.0127 1-4 NB = 197.4171 1-4 EEL = -923.8433 VDWAALS = -250.9198 EELEC = -299.3193 EHBOND = 0.0000 RESTRAINT = 55.1612 EAMBER (non-restraint) = 89.4636 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.339 Angle = 0.000 Torsion = 10.822 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 579.58 PRESS = 0.0 Etot = 1260.5009 EKtot = 1088.3997 EPtot = 172.1011 BOND = 308.1332 ANGLE = 586.2654 DIHED = 473.0308 1-4 NB = 201.6212 1-4 EEL = -907.2454 VDWAALS = -218.8464 EELEC = -323.1667 EHBOND = 0.0000 RESTRAINT = 52.3090 EAMBER (non-restraint) = 119.7921 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.318 Angle = 0.000 Torsion = 12.991 =============================================================================== NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 568.06 PRESS = 0.0 Etot = 1286.4227 EKtot = 1066.7646 EPtot = 219.6581 BOND = 382.6389 ANGLE = 590.4026 DIHED = 460.9027 1-4 NB = 205.5075 1-4 EEL = -953.4746 VDWAALS = -223.6101 EELEC = -288.9502 EHBOND = 0.0000 RESTRAINT = 46.2414 EAMBER (non-restraint) = 173.4167 ------------------------------------------------------------------------------ NMR restraints: Bond = 35.343 Angle = 0.000 Torsion = 10.898 =============================================================================== NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 585.74 PRESS = 0.0 Etot = 1307.1527 EKtot = 1099.9601 EPtot = 207.1926 BOND = 385.3528 ANGLE = 569.0329 DIHED = 476.1100 1-4 NB = 182.9235 1-4 EEL = -924.1171 VDWAALS = -235.2166 EELEC = -289.5932 EHBOND = 0.0000 RESTRAINT = 42.7002 EAMBER (non-restraint) = 164.4924 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.698 Angle = 0.000 Torsion = 9.002 =============================================================================== NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 581.74 PRESS = 0.0 Etot = 1287.0426 EKtot = 1092.4443 EPtot = 194.5983 BOND = 353.2304 ANGLE = 594.6845 DIHED = 484.8825 1-4 NB = 194.7819 1-4 EEL = -914.5226 VDWAALS = -242.8046 EELEC = -332.6421 EHBOND = 0.0000 RESTRAINT = 56.9883 EAMBER (non-restraint) = 137.6100 ------------------------------------------------------------------------------ NMR restraints: Bond = 50.200 Angle = 0.000 Torsion = 6.789 =============================================================================== NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 618.82 PRESS = 0.0 Etot = 1291.9476 EKtot = 1162.0738 EPtot = 129.8739 BOND = 369.5590 ANGLE = 547.7099 DIHED = 460.3611 1-4 NB = 190.0677 1-4 EEL = -900.3107 VDWAALS = -256.3402 EELEC = -323.2569 EHBOND = 0.0000 RESTRAINT = 42.0840 EAMBER (non-restraint) = 87.7898 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.388 Angle = 0.000 Torsion = 8.696 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 609.30 PRESS = 0.0 Etot = 1288.5381 EKtot = 1144.2087 EPtot = 144.3295 BOND = 345.9717 ANGLE = 573.6341 DIHED = 476.2530 1-4 NB = 194.2068 1-4 EEL = -902.7014 VDWAALS = -237.0725 EELEC = -342.8602 EHBOND = 0.0000 RESTRAINT = 36.8981 EAMBER (non-restraint) = 107.4314 ------------------------------------------------------------------------------ NMR restraints: Bond = 28.767 Angle = 0.000 Torsion = 8.131 =============================================================================== NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 597.47 PRESS = 0.0 Etot = 1290.7372 EKtot = 1121.9920 EPtot = 168.7452 BOND = 392.6395 ANGLE = 576.2869 DIHED = 459.1932 1-4 NB = 191.2503 1-4 EEL = -913.1173 VDWAALS = -234.3911 EELEC = -344.5547 EHBOND = 0.0000 RESTRAINT = 41.4385 EAMBER (non-restraint) = 127.3068 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.262 Angle = 0.000 Torsion = 10.176 =============================================================================== NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 590.04 PRESS = 0.0 Etot = 1313.6745 EKtot = 1108.0418 EPtot = 205.6327 BOND = 388.0578 ANGLE = 556.7900 DIHED = 486.8908 1-4 NB = 187.2172 1-4 EEL = -931.1720 VDWAALS = -245.7543 EELEC = -288.0765 EHBOND = 0.0000 RESTRAINT = 51.6797 EAMBER (non-restraint) = 153.9530 ------------------------------------------------------------------------------ NMR restraints: Bond = 41.652 Angle = 0.000 Torsion = 10.028 =============================================================================== NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 630.93 PRESS = 0.0 Etot = 1266.0736 EKtot = 1184.8225 EPtot = 81.2511 BOND = 356.6508 ANGLE = 570.1998 DIHED = 443.8504 1-4 NB = 186.9925 1-4 EEL = -914.0804 VDWAALS = -242.7013 EELEC = -357.6076 EHBOND = 0.0000 RESTRAINT = 37.9470 EAMBER (non-restraint) = 43.3041 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.063 Angle = 0.000 Torsion = 8.884 =============================================================================== NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 592.09 PRESS = 0.0 Etot = 1266.8531 EKtot = 1111.8782 EPtot = 154.9748 BOND = 408.2063 ANGLE = 542.8278 DIHED = 508.4426 1-4 NB = 182.0021 1-4 EEL = -928.5746 VDWAALS = -246.8008 EELEC = -346.3685 EHBOND = 0.0000 RESTRAINT = 35.2400 EAMBER (non-restraint) = 119.7349 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.214 Angle = 0.000 Torsion = 9.026 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 615.49 PRESS = 0.0 Etot = 1274.1588 EKtot = 1155.8172 EPtot = 118.3416 BOND = 383.5787 ANGLE = 539.1732 DIHED = 476.8393 1-4 NB = 196.9366 1-4 EEL = -901.4444 VDWAALS = -242.8717 EELEC = -374.6181 EHBOND = 0.0000 RESTRAINT = 40.7481 EAMBER (non-restraint) = 77.5935 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.811 Angle = 0.000 Torsion = 9.937 =============================================================================== NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 618.98 PRESS = 0.0 Etot = 1268.0650 EKtot = 1162.3839 EPtot = 105.6811 BOND = 387.2882 ANGLE = 543.9344 DIHED = 464.8100 1-4 NB = 175.9789 1-4 EEL = -871.0429 VDWAALS = -271.2672 EELEC = -367.7183 EHBOND = 0.0000 RESTRAINT = 43.6979 EAMBER (non-restraint) = 61.9832 ------------------------------------------------------------------------------ NMR restraints: Bond = 36.364 Angle = 0.000 Torsion = 7.334 =============================================================================== NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 613.15 PRESS = 0.0 Etot = 1258.6159 EKtot = 1151.4333 EPtot = 107.1826 BOND = 343.8155 ANGLE = 583.6106 DIHED = 480.5083 1-4 NB = 199.7087 1-4 EEL = -930.5655 VDWAALS = -249.5743 EELEC = -354.9418 EHBOND = 0.0000 RESTRAINT = 34.6211 EAMBER (non-restraint) = 72.5615 ------------------------------------------------------------------------------ NMR restraints: Bond = 28.870 Angle = 0.000 Torsion = 5.751 =============================================================================== NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 649.74 PRESS = 0.0 Etot = 1286.7552 EKtot = 1220.1384 EPtot = 66.6168 BOND = 374.6267 ANGLE = 528.4941 DIHED = 442.0475 1-4 NB = 186.2141 1-4 EEL = -933.6719 VDWAALS = -265.3033 EELEC = -317.8640 EHBOND = 0.0000 RESTRAINT = 52.0737 EAMBER (non-restraint) = 14.5431 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.817 Angle = 0.000 Torsion = 8.256 =============================================================================== NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 613.92 PRESS = 0.0 Etot = 1270.4744 EKtot = 1152.8798 EPtot = 117.5946 BOND = 421.9409 ANGLE = 536.9668 DIHED = 455.9494 1-4 NB = 172.9992 1-4 EEL = -913.1581 VDWAALS = -280.7859 EELEC = -310.8027 EHBOND = 0.0000 RESTRAINT = 34.4850 EAMBER (non-restraint) = 83.1097 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.251 Angle = 0.000 Torsion = 8.234 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 615.61 PRESS = 0.0 Etot = 1271.5820 EKtot = 1156.0513 EPtot = 115.5307 BOND = 406.3515 ANGLE = 543.1623 DIHED = 461.8372 1-4 NB = 188.4485 1-4 EEL = -915.1503 VDWAALS = -280.0557 EELEC = -322.1940 EHBOND = 0.0000 RESTRAINT = 33.1312 EAMBER (non-restraint) = 82.3995 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.417 Angle = 0.000 Torsion = 6.715 =============================================================================== NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 611.99 PRESS = 0.0 Etot = 1243.4031 EKtot = 1149.2512 EPtot = 94.1519 BOND = 402.6015 ANGLE = 528.1169 DIHED = 461.3257 1-4 NB = 198.1979 1-4 EEL = -924.6136 VDWAALS = -288.7078 EELEC = -329.0338 EHBOND = 0.0000 RESTRAINT = 46.2650 EAMBER (non-restraint) = 47.8869 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.979 Angle = 0.000 Torsion = 8.286 =============================================================================== NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 621.09 PRESS = 0.0 Etot = 1235.9699 EKtot = 1166.3445 EPtot = 69.6254 BOND = 400.1832 ANGLE = 511.3920 DIHED = 473.2281 1-4 NB = 182.4238 1-4 EEL = -923.5144 VDWAALS = -263.6874 EELEC = -353.1239 EHBOND = 0.0000 RESTRAINT = 42.7241 EAMBER (non-restraint) = 26.9013 ------------------------------------------------------------------------------ NMR restraints: Bond = 35.478 Angle = 0.000 Torsion = 7.246 =============================================================================== NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 631.93 PRESS = 0.0 Etot = 1242.3483 EKtot = 1186.6992 EPtot = 55.6491 BOND = 384.2567 ANGLE = 534.9053 DIHED = 441.0486 1-4 NB = 182.0671 1-4 EEL = -907.5138 VDWAALS = -264.9276 EELEC = -362.5588 EHBOND = 0.0000 RESTRAINT = 48.3716 EAMBER (non-restraint) = 7.2775 ------------------------------------------------------------------------------ NMR restraints: Bond = 41.559 Angle = 0.000 Torsion = 6.813 =============================================================================== NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 582.13 PRESS = 0.0 Etot = 1259.8870 EKtot = 1093.1726 EPtot = 166.7144 BOND = 404.1076 ANGLE = 581.1313 DIHED = 466.0113 1-4 NB = 170.5424 1-4 EEL = -887.6206 VDWAALS = -274.2871 EELEC = -324.5945 EHBOND = 0.0000 RESTRAINT = 31.4240 EAMBER (non-restraint) = 135.2904 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.966 Angle = 0.000 Torsion = 7.458 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 580.85 PRESS = 0.0 Etot = 1212.3014 EKtot = 1090.7822 EPtot = 121.5192 BOND = 441.7554 ANGLE = 551.5948 DIHED = 463.7942 1-4 NB = 202.9894 1-4 EEL = -950.3145 VDWAALS = -272.9617 EELEC = -345.9597 EHBOND = 0.0000 RESTRAINT = 30.6214 EAMBER (non-restraint) = 90.8978 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.629 Angle = 0.000 Torsion = 8.992 =============================================================================== NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 584.66 PRESS = 0.0 Etot = 1206.4511 EKtot = 1097.9348 EPtot = 108.5163 BOND = 429.4059 ANGLE = 495.9955 DIHED = 467.1912 1-4 NB = 194.6263 1-4 EEL = -883.8118 VDWAALS = -285.6065 EELEC = -346.5096 EHBOND = 0.0000 RESTRAINT = 37.2252 EAMBER (non-restraint) = 71.2911 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.624 Angle = 0.000 Torsion = 7.601 =============================================================================== NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 599.36 PRESS = 0.0 Etot = 1185.8556 EKtot = 1125.5382 EPtot = 60.3174 BOND = 428.3161 ANGLE = 527.1725 DIHED = 458.4043 1-4 NB = 182.8645 1-4 EEL = -917.7119 VDWAALS = -280.0437 EELEC = -364.5013 EHBOND = 0.0000 RESTRAINT = 25.8169 EAMBER (non-restraint) = 34.5005 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.151 Angle = 0.000 Torsion = 6.666 =============================================================================== NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 586.21 PRESS = 0.0 Etot = 1170.7369 EKtot = 1100.8434 EPtot = 69.8935 BOND = 399.2463 ANGLE = 539.6790 DIHED = 468.8876 1-4 NB = 177.3586 1-4 EEL = -895.9648 VDWAALS = -266.6039 EELEC = -388.5730 EHBOND = 0.0000 RESTRAINT = 35.8638 EAMBER (non-restraint) = 34.0297 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.012 Angle = 0.000 Torsion = 5.852 =============================================================================== NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 600.53 PRESS = 0.0 Etot = 1167.0500 EKtot = 1127.7396 EPtot = 39.3104 BOND = 383.5090 ANGLE = 518.3630 DIHED = 465.7869 1-4 NB = 194.9203 1-4 EEL = -919.8983 VDWAALS = -247.7619 EELEC = -392.0178 EHBOND = 0.0000 RESTRAINT = 36.4092 EAMBER (non-restraint) = 2.9011 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.597 Angle = 0.000 Torsion = 6.812 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 578.67 PRESS = 0.0 Etot = 1164.9881 EKtot = 1086.6885 EPtot = 78.2996 BOND = 458.7706 ANGLE = 516.9807 DIHED = 448.0228 1-4 NB = 181.2817 1-4 EEL = -916.2027 VDWAALS = -269.4102 EELEC = -381.2100 EHBOND = 0.0000 RESTRAINT = 40.0668 EAMBER (non-restraint) = 38.2329 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.714 Angle = 0.000 Torsion = 8.352 =============================================================================== NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 581.09 PRESS = 0.0 Etot = 1140.5197 EKtot = 1091.2332 EPtot = 49.2865 BOND = 400.8266 ANGLE = 534.0917 DIHED = 444.2380 1-4 NB = 181.5959 1-4 EEL = -898.9486 VDWAALS = -277.1318 EELEC = -364.0500 EHBOND = 0.0000 RESTRAINT = 28.6646 EAMBER (non-restraint) = 20.6219 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.895 Angle = 0.000 Torsion = 5.770 =============================================================================== NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 601.29 PRESS = 0.0 Etot = 1154.4436 EKtot = 1129.1604 EPtot = 25.2832 BOND = 389.9263 ANGLE = 490.7077 DIHED = 462.6791 1-4 NB = 177.1598 1-4 EEL = -890.5534 VDWAALS = -269.8742 EELEC = -370.5955 EHBOND = 0.0000 RESTRAINT = 35.8334 EAMBER (non-restraint) = -10.5502 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.157 Angle = 0.000 Torsion = 6.676 =============================================================================== NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 571.17 PRESS = 0.0 Etot = 1129.4258 EKtot = 1072.5976 EPtot = 56.8282 BOND = 381.0513 ANGLE = 529.9779 DIHED = 463.9930 1-4 NB = 190.2287 1-4 EEL = -933.4581 VDWAALS = -261.7523 EELEC = -345.5105 EHBOND = 0.0000 RESTRAINT = 32.2982 EAMBER (non-restraint) = 24.5300 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.055 Angle = 0.000 Torsion = 6.243 =============================================================================== NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 554.09 PRESS = 0.0 Etot = 1087.7964 EKtot = 1040.5196 EPtot = 47.2767 BOND = 360.5482 ANGLE = 542.9574 DIHED = 477.6972 1-4 NB = 183.9292 1-4 EEL = -897.4455 VDWAALS = -262.8462 EELEC = -386.7519 EHBOND = 0.0000 RESTRAINT = 29.1883 EAMBER (non-restraint) = 18.0884 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.673 Angle = 0.000 Torsion = 6.515 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 564.32 PRESS = 0.0 Etot = 1072.6676 EKtot = 1059.7339 EPtot = 12.9337 BOND = 400.1089 ANGLE = 505.3775 DIHED = 436.4898 1-4 NB = 180.0003 1-4 EEL = -908.2438 VDWAALS = -261.2889 EELEC = -371.8251 EHBOND = 0.0000 RESTRAINT = 32.3151 EAMBER (non-restraint) = -19.3814 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.770 Angle = 0.000 Torsion = 6.545 =============================================================================== NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 562.01 PRESS = 0.0 Etot = 1050.7763 EKtot = 1055.3983 EPtot = -4.6220 BOND = 404.0551 ANGLE = 514.1243 DIHED = 433.7268 1-4 NB = 181.2867 1-4 EEL = -913.9973 VDWAALS = -262.4300 EELEC = -388.2776 EHBOND = 0.0000 RESTRAINT = 26.8900 EAMBER (non-restraint) = -31.5121 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.813 Angle = 0.000 Torsion = 7.077 =============================================================================== NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 531.74 PRESS = 0.0 Etot = 1054.3250 EKtot = 998.5578 EPtot = 55.7672 BOND = 403.9893 ANGLE = 553.8693 DIHED = 432.5403 1-4 NB = 196.9648 1-4 EEL = -932.0863 VDWAALS = -265.3507 EELEC = -365.2117 EHBOND = 0.0000 RESTRAINT = 31.0521 EAMBER (non-restraint) = 24.7151 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.660 Angle = 0.000 Torsion = 7.393 =============================================================================== NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 557.61 PRESS = 0.0 Etot = 1025.1923 EKtot = 1047.1259 EPtot = -21.9335 BOND = 366.8979 ANGLE = 528.1478 DIHED = 429.3226 1-4 NB = 189.4978 1-4 EEL = -908.5368 VDWAALS = -284.1198 EELEC = -367.2113 EHBOND = 0.0000 RESTRAINT = 24.0683 EAMBER (non-restraint) = -46.0018 ------------------------------------------------------------------------------ NMR restraints: Bond = 17.066 Angle = 0.000 Torsion = 7.002 =============================================================================== NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 549.71 PRESS = 0.0 Etot = 1018.4429 EKtot = 1032.3012 EPtot = -13.8583 BOND = 371.7737 ANGLE = 512.3810 DIHED = 427.2750 1-4 NB = 184.4914 1-4 EEL = -914.5942 VDWAALS = -265.9763 EELEC = -356.2485 EHBOND = 0.0000 RESTRAINT = 27.0395 EAMBER (non-restraint) = -40.8978 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.822 Angle = 0.000 Torsion = 6.217 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 557.24 PRESS = 0.0 Etot = 1010.2608 EKtot = 1046.4320 EPtot = -36.1712 BOND = 364.7175 ANGLE = 496.5847 DIHED = 443.5927 1-4 NB = 178.5525 1-4 EEL = -905.1096 VDWAALS = -292.4369 EELEC = -348.9982 EHBOND = 0.0000 RESTRAINT = 26.9261 EAMBER (non-restraint) = -63.0973 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.419 Angle = 0.000 Torsion = 7.507 =============================================================================== NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 501.13 PRESS = 0.0 Etot = 989.9329 EKtot = 941.0791 EPtot = 48.8538 BOND = 394.6003 ANGLE = 527.9183 DIHED = 431.1090 1-4 NB = 183.3238 1-4 EEL = -908.5814 VDWAALS = -269.2497 EELEC = -348.4124 EHBOND = 0.0000 RESTRAINT = 38.1458 EAMBER (non-restraint) = 10.7080 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.269 Angle = 0.000 Torsion = 6.877 =============================================================================== NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 524.42 PRESS = 0.0 Etot = 985.1814 EKtot = 984.8046 EPtot = 0.3768 BOND = 396.4837 ANGLE = 485.4623 DIHED = 428.6791 1-4 NB = 182.6503 1-4 EEL = -916.6203 VDWAALS = -265.4138 EELEC = -342.1726 EHBOND = 0.0000 RESTRAINT = 31.3081 EAMBER (non-restraint) = -30.9313 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.891 Angle = 0.000 Torsion = 7.417 =============================================================================== NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 515.00 PRESS = 0.0 Etot = 954.3554 EKtot = 967.1124 EPtot = -12.7569 BOND = 355.8809 ANGLE = 476.5689 DIHED = 451.1419 1-4 NB = 188.7045 1-4 EEL = -883.1085 VDWAALS = -257.6995 EELEC = -377.2211 EHBOND = 0.0000 RESTRAINT = 32.9759 EAMBER (non-restraint) = -45.7328 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.180 Angle = 0.000 Torsion = 6.796 =============================================================================== NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 492.52 PRESS = 0.0 Etot = 939.6361 EKtot = 924.8958 EPtot = 14.7402 BOND = 373.1017 ANGLE = 525.3704 DIHED = 438.0340 1-4 NB = 193.2384 1-4 EEL = -919.5321 VDWAALS = -251.5426 EELEC = -370.8249 EHBOND = 0.0000 RESTRAINT = 26.8954 EAMBER (non-restraint) = -12.1551 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.273 Angle = 0.000 Torsion = 7.622 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 500.11 PRESS = 0.0 Etot = 930.5928 EKtot = 939.1524 EPtot = -8.5596 BOND = 385.8506 ANGLE = 468.4701 DIHED = 456.5695 1-4 NB = 178.1591 1-4 EEL = -911.7827 VDWAALS = -268.7993 EELEC = -348.2347 EHBOND = 0.0000 RESTRAINT = 31.2077 EAMBER (non-restraint) = -39.7673 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.293 Angle = 0.000 Torsion = 7.915 =============================================================================== NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 510.48 PRESS = 0.0 Etot = 924.2289 EKtot = 958.6371 EPtot = -34.4082 BOND = 362.4192 ANGLE = 450.9623 DIHED = 450.6979 1-4 NB = 181.1283 1-4 EEL = -891.3403 VDWAALS = -263.0775 EELEC = -353.7329 EHBOND = 0.0000 RESTRAINT = 28.5348 EAMBER (non-restraint) = -62.9430 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.901 Angle = 0.000 Torsion = 6.634 =============================================================================== NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 501.90 PRESS = 0.0 Etot = 877.8311 EKtot = 942.5245 EPtot = -64.6934 BOND = 357.8155 ANGLE = 463.5438 DIHED = 440.1495 1-4 NB = 179.2520 1-4 EEL = -892.7317 VDWAALS = -261.9444 EELEC = -382.2488 EHBOND = 0.0000 RESTRAINT = 31.4707 EAMBER (non-restraint) = -96.1641 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.132 Angle = 0.000 Torsion = 6.339 =============================================================================== NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 502.24 PRESS = 0.0 Etot = 863.6787 EKtot = 943.1475 EPtot = -79.4688 BOND = 345.7028 ANGLE = 476.8980 DIHED = 438.4504 1-4 NB = 182.3494 1-4 EEL = -924.8305 VDWAALS = -262.8629 EELEC = -366.5255 EHBOND = 0.0000 RESTRAINT = 31.3495 EAMBER (non-restraint) = -110.8183 ------------------------------------------------------------------------------ NMR restraints: Bond = 24.856 Angle = 0.000 Torsion = 6.494 =============================================================================== NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 506.66 PRESS = 0.0 Etot = 866.1502 EKtot = 951.4479 EPtot = -85.2977 BOND = 320.0788 ANGLE = 480.3968 DIHED = 434.9457 1-4 NB = 191.1325 1-4 EEL = -909.1111 VDWAALS = -273.2986 EELEC = -355.8228 EHBOND = 0.0000 RESTRAINT = 26.3808 EAMBER (non-restraint) = -111.6785 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.100 Angle = 0.000 Torsion = 8.281 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) = 484.82 PRESS = 0.0 Etot = 852.2766 EKtot = 910.4392 EPtot = -58.1626 BOND = 358.7643 ANGLE = 463.7351 DIHED = 418.3521 1-4 NB = 175.0114 1-4 EEL = -905.5177 VDWAALS = -255.4795 EELEC = -342.7913 EHBOND = 0.0000 RESTRAINT = 29.7630 EAMBER (non-restraint) = -87.9256 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.054 Angle = 0.000 Torsion = 7.709 =============================================================================== NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 482.30 PRESS = 0.0 Etot = 828.5459 EKtot = 905.7154 EPtot = -77.1694 BOND = 344.6361 ANGLE = 470.6888 DIHED = 427.0348 1-4 NB = 185.7558 1-4 EEL = -913.7588 VDWAALS = -262.5550 EELEC = -359.1742 EHBOND = 0.0000 RESTRAINT = 30.2030 EAMBER (non-restraint) = -107.3724 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.203 Angle = 0.000 Torsion = 9.000 =============================================================================== NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 460.67 PRESS = 0.0 Etot = 823.7709 EKtot = 865.0853 EPtot = -41.3144 BOND = 320.9355 ANGLE = 479.0212 DIHED = 460.0858 1-4 NB = 182.8023 1-4 EEL = -894.8081 VDWAALS = -269.9948 EELEC = -347.3253 EHBOND = 0.0000 RESTRAINT = 27.9690 EAMBER (non-restraint) = -69.2834 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.867 Angle = 0.000 Torsion = 7.102 =============================================================================== NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 475.92 PRESS = 0.0 Etot = 790.3388 EKtot = 893.7369 EPtot = -103.3981 BOND = 349.1088 ANGLE = 472.0678 DIHED = 423.6396 1-4 NB = 181.6009 1-4 EEL = -916.1880 VDWAALS = -284.7903 EELEC = -355.0346 EHBOND = 0.0000 RESTRAINT = 26.1977 EAMBER (non-restraint) = -129.5958 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.189 Angle = 0.000 Torsion = 6.009 =============================================================================== NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 484.74 PRESS = 0.0 Etot = 782.7467 EKtot = 910.2878 EPtot = -127.5412 BOND = 345.4060 ANGLE = 441.7151 DIHED = 422.3665 1-4 NB = 173.7738 1-4 EEL = -914.1333 VDWAALS = -289.2715 EELEC = -333.0212 EHBOND = 0.0000 RESTRAINT = 25.6233 EAMBER (non-restraint) = -153.1645 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.640 Angle = 0.000 Torsion = 5.983 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) = 459.36 PRESS = 0.0 Etot = 748.4345 EKtot = 862.6287 EPtot = -114.1942 BOND = 349.8315 ANGLE = 440.7906 DIHED = 424.7400 1-4 NB = 183.5726 1-4 EEL = -893.8807 VDWAALS = -299.9556 EELEC = -339.4714 EHBOND = 0.0000 RESTRAINT = 20.1789 EAMBER (non-restraint) = -134.3731 ------------------------------------------------------------------------------ NMR restraints: Bond = 12.194 Angle = 0.000 Torsion = 7.985 =============================================================================== NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 459.77 PRESS = 0.0 Etot = 740.5895 EKtot = 863.4029 EPtot = -122.8134 BOND = 353.2928 ANGLE = 449.7711 DIHED = 420.3544 1-4 NB = 184.4797 1-4 EEL = -950.5233 VDWAALS = -287.5024 EELEC = -313.1620 EHBOND = 0.0000 RESTRAINT = 20.4764 EAMBER (non-restraint) = -143.2899 ------------------------------------------------------------------------------ NMR restraints: Bond = 14.512 Angle = 0.000 Torsion = 5.965 =============================================================================== NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 454.38 PRESS = 0.0 Etot = 710.2099 EKtot = 853.2877 EPtot = -143.0779 BOND = 328.7234 ANGLE = 432.7639 DIHED = 426.7712 1-4 NB = 184.6224 1-4 EEL = -888.4932 VDWAALS = -258.0062 EELEC = -393.5684 EHBOND = 0.0000 RESTRAINT = 24.1090 EAMBER (non-restraint) = -167.1869 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.140 Angle = 0.000 Torsion = 5.969 =============================================================================== NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 457.36 PRESS = 0.0 Etot = 671.2460 EKtot = 858.8738 EPtot = -187.6277 BOND = 309.7638 ANGLE = 425.2873 DIHED = 426.6438 1-4 NB = 172.6113 1-4 EEL = -902.1859 VDWAALS = -283.9243 EELEC = -362.2047 EHBOND = 0.0000 RESTRAINT = 26.3809 EAMBER (non-restraint) = -214.0086 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.517 Angle = 0.000 Torsion = 7.864 =============================================================================== NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 429.50 PRESS = 0.0 Etot = 657.2344 EKtot = 806.5506 EPtot = -149.3162 BOND = 321.3052 ANGLE = 442.0745 DIHED = 429.0530 1-4 NB = 180.8926 1-4 EEL = -889.5300 VDWAALS = -272.3117 EELEC = -390.0167 EHBOND = 0.0000 RESTRAINT = 29.2169 EAMBER (non-restraint) = -178.5331 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.089 Angle = 0.000 Torsion = 6.128 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) = 436.08 PRESS = 0.0 Etot = 640.8983 EKtot = 818.9064 EPtot = -178.0081 BOND = 330.2310 ANGLE = 397.1727 DIHED = 436.3477 1-4 NB = 175.8942 1-4 EEL = -914.4970 VDWAALS = -294.9392 EELEC = -340.7642 EHBOND = 0.0000 RESTRAINT = 32.5467 EAMBER (non-restraint) = -210.5548 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.578 Angle = 0.000 Torsion = 6.969 =============================================================================== NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 431.27 PRESS = 0.0 Etot = 598.0528 EKtot = 809.8770 EPtot = -211.8241 BOND = 316.2143 ANGLE = 430.2813 DIHED = 436.0502 1-4 NB = 176.4113 1-4 EEL = -923.1137 VDWAALS = -295.4023 EELEC = -378.6916 EHBOND = 0.0000 RESTRAINT = 26.4264 EAMBER (non-restraint) = -238.2505 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.287 Angle = 0.000 Torsion = 7.139 =============================================================================== NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 443.75 PRESS = 0.0 Etot = 586.0376 EKtot = 833.3228 EPtot = -247.2852 BOND = 278.1362 ANGLE = 407.0841 DIHED = 435.3797 1-4 NB = 182.7263 1-4 EEL = -902.3432 VDWAALS = -278.5669 EELEC = -391.5911 EHBOND = 0.0000 RESTRAINT = 21.8897 EAMBER (non-restraint) = -269.1749 ------------------------------------------------------------------------------ NMR restraints: Bond = 15.938 Angle = 0.000 Torsion = 5.952 =============================================================================== NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 418.92 PRESS = 0.0 Etot = 564.1619 EKtot = 786.6896 EPtot = -222.5277 BOND = 307.9082 ANGLE = 444.2563 DIHED = 419.0303 1-4 NB = 167.1232 1-4 EEL = -908.0180 VDWAALS = -283.1341 EELEC = -394.4869 EHBOND = 0.0000 RESTRAINT = 24.7933 EAMBER (non-restraint) = -247.3209 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.399 Angle = 0.000 Torsion = 6.395 =============================================================================== NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 426.74 PRESS = 0.0 Etot = 560.1859 EKtot = 801.3721 EPtot = -241.1862 BOND = 301.0328 ANGLE = 372.4616 DIHED = 427.1661 1-4 NB = 186.8574 1-4 EEL = -899.7075 VDWAALS = -290.5731 EELEC = -368.2519 EHBOND = 0.0000 RESTRAINT = 29.8285 EAMBER (non-restraint) = -271.0147 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.795 Angle = 0.000 Torsion = 7.034 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 16.000 TEMP(K) = 417.49 PRESS = 0.0 Etot = 531.6225 EKtot = 784.0056 EPtot = -252.3832 BOND = 288.2544 ANGLE = 407.8203 DIHED = 411.7264 1-4 NB = 173.7074 1-4 EEL = -927.2692 VDWAALS = -280.8635 EELEC = -348.6343 EHBOND = 0.0000 RESTRAINT = 22.8753 EAMBER (non-restraint) = -275.2585 ------------------------------------------------------------------------------ NMR restraints: Bond = 15.861 Angle = 0.000 Torsion = 7.014 =============================================================================== NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 417.35 PRESS = 0.0 Etot = 527.0399 EKtot = 783.7374 EPtot = -256.6975 BOND = 291.4129 ANGLE = 396.3185 DIHED = 404.9391 1-4 NB = 164.3579 1-4 EEL = -880.8429 VDWAALS = -307.7894 EELEC = -354.3982 EHBOND = 0.0000 RESTRAINT = 29.3045 EAMBER (non-restraint) = -286.0020 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.546 Angle = 0.000 Torsion = 6.759 =============================================================================== NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 402.01 PRESS = 0.0 Etot = 519.6057 EKtot = 754.9378 EPtot = -235.3320 BOND = 286.0798 ANGLE = 391.9006 DIHED = 433.6266 1-4 NB = 186.9445 1-4 EEL = -917.0081 VDWAALS = -297.4970 EELEC = -345.4722 EHBOND = 0.0000 RESTRAINT = 26.0938 EAMBER (non-restraint) = -261.4259 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.995 Angle = 0.000 Torsion = 7.099 =============================================================================== NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 378.81 PRESS = 0.0 Etot = 458.8224 EKtot = 711.3679 EPtot = -252.5455 BOND = 300.9010 ANGLE = 393.8961 DIHED = 414.2100 1-4 NB = 183.2127 1-4 EEL = -900.0834 VDWAALS = -283.0814 EELEC = -392.5772 EHBOND = 0.0000 RESTRAINT = 30.9767 EAMBER (non-restraint) = -283.5222 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.687 Angle = 0.000 Torsion = 7.289 =============================================================================== NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 396.18 PRESS = 0.0 Etot = 422.9557 EKtot = 743.9876 EPtot = -321.0319 BOND = 272.5012 ANGLE = 369.3189 DIHED = 419.4611 1-4 NB = 177.3741 1-4 EEL = -886.9656 VDWAALS = -287.9593 EELEC = -414.1061 EHBOND = 0.0000 RESTRAINT = 29.3438 EAMBER (non-restraint) = -350.3757 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.083 Angle = 0.000 Torsion = 9.260 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 17.000 TEMP(K) = 386.26 PRESS = 0.0 Etot = 415.7395 EKtot = 725.3538 EPtot = -309.6143 BOND = 273.4270 ANGLE = 405.4341 DIHED = 410.0416 1-4 NB = 174.2867 1-4 EEL = -911.6622 VDWAALS = -296.3846 EELEC = -386.9889 EHBOND = 0.0000 RESTRAINT = 22.2320 EAMBER (non-restraint) = -331.8463 ------------------------------------------------------------------------------ NMR restraints: Bond = 14.391 Angle = 0.000 Torsion = 7.841 =============================================================================== NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 395.19 PRESS = 0.0 Etot = 397.6728 EKtot = 742.1267 EPtot = -344.4539 BOND = 256.4446 ANGLE = 376.7329 DIHED = 407.0553 1-4 NB = 169.5146 1-4 EEL = -904.3970 VDWAALS = -298.8825 EELEC = -371.7623 EHBOND = 0.0000 RESTRAINT = 20.8406 EAMBER (non-restraint) = -365.2945 ------------------------------------------------------------------------------ NMR restraints: Bond = 14.690 Angle = 0.000 Torsion = 6.150 =============================================================================== NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 378.39 PRESS = 0.0 Etot = 400.5491 EKtot = 710.5721 EPtot = -310.0230 BOND = 279.7259 ANGLE = 375.0890 DIHED = 385.6313 1-4 NB = 180.9131 1-4 EEL = -903.7242 VDWAALS = -296.2674 EELEC = -357.4374 EHBOND = 0.0000 RESTRAINT = 26.0467 EAMBER (non-restraint) = -336.0697 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.541 Angle = 0.000 Torsion = 5.505 =============================================================================== NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 371.99 PRESS = 0.0 Etot = 357.4250 EKtot = 698.5632 EPtot = -341.1381 BOND = 243.5387 ANGLE = 387.0324 DIHED = 398.2765 1-4 NB = 179.9899 1-4 EEL = -915.2183 VDWAALS = -286.5783 EELEC = -374.0005 EHBOND = 0.0000 RESTRAINT = 25.8215 EAMBER (non-restraint) = -366.9596 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.818 Angle = 0.000 Torsion = 6.003 =============================================================================== NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 368.14 PRESS = 0.0 Etot = 335.3367 EKtot = 691.3287 EPtot = -355.9920 BOND = 241.4933 ANGLE = 373.4254 DIHED = 388.6338 1-4 NB = 182.0958 1-4 EEL = -897.5291 VDWAALS = -289.9330 EELEC = -384.8980 EHBOND = 0.0000 RESTRAINT = 30.7200 EAMBER (non-restraint) = -386.7119 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.475 Angle = 0.000 Torsion = 7.245 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 18.000 TEMP(K) = 352.21 PRESS = 0.0 Etot = 313.9181 EKtot = 661.4168 EPtot = -347.4987 BOND = 263.8173 ANGLE = 362.0762 DIHED = 382.8759 1-4 NB = 174.5063 1-4 EEL = -905.4491 VDWAALS = -294.8411 EELEC = -353.8435 EHBOND = 0.0000 RESTRAINT = 23.3594 EAMBER (non-restraint) = -370.8580 ------------------------------------------------------------------------------ NMR restraints: Bond = 16.977 Angle = 0.000 Torsion = 6.383 =============================================================================== NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 321.96 PRESS = 0.0 Etot = 180.9387 EKtot = 604.6138 EPtot = -423.6750 BOND = 231.3985 ANGLE = 340.0375 DIHED = 384.1617 1-4 NB = 164.9068 1-4 EEL = -892.3666 VDWAALS = -275.7311 EELEC = -394.6765 EHBOND = 0.0000 RESTRAINT = 18.5946 EAMBER (non-restraint) = -442.2696 ------------------------------------------------------------------------------ NMR restraints: Bond = 10.849 Angle = 0.000 Torsion = 7.746 =============================================================================== NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 286.62 PRESS = 0.0 Etot = 68.7615 EKtot = 538.2351 EPtot = -469.4736 BOND = 218.6711 ANGLE = 324.0116 DIHED = 380.1897 1-4 NB = 165.4207 1-4 EEL = -906.6854 VDWAALS = -271.5258 EELEC = -399.8391 EHBOND = 0.0000 RESTRAINT = 20.2836 EAMBER (non-restraint) = -489.7572 ------------------------------------------------------------------------------ NMR restraints: Bond = 14.329 Angle = 0.000 Torsion = 5.955 =============================================================================== NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 270.51 PRESS = 0.0 Etot = -25.0148 EKtot = 507.9845 EPtot = -532.9992 BOND = 187.5048 ANGLE = 276.1786 DIHED = 369.4581 1-4 NB = 170.7549 1-4 EEL = -889.3619 VDWAALS = -297.2472 EELEC = -368.5574 EHBOND = 0.0000 RESTRAINT = 18.2709 EAMBER (non-restraint) = -551.2702 ------------------------------------------------------------------------------ NMR restraints: Bond = 12.778 Angle = 0.000 Torsion = 5.493 =============================================================================== NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 238.13 PRESS = 0.0 Etot = -141.4484 EKtot = 447.1773 EPtot = -588.6257 BOND = 185.7837 ANGLE = 288.7547 DIHED = 346.0998 1-4 NB = 174.4502 1-4 EEL = -899.1517 VDWAALS = -298.0822 EELEC = -407.8951 EHBOND = 0.0000 RESTRAINT = 21.4149 EAMBER (non-restraint) = -610.0406 ------------------------------------------------------------------------------ NMR restraints: Bond = 15.490 Angle = 0.000 Torsion = 5.925 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 19.000 TEMP(K) = 219.69 PRESS = 0.0 Etot = -221.4459 EKtot = 412.5541 EPtot = -634.0000 BOND = 159.5448 ANGLE = 265.0914 DIHED = 347.7825 1-4 NB = 165.6829 1-4 EEL = -903.8075 VDWAALS = -299.5158 EELEC = -385.2472 EHBOND = 0.0000 RESTRAINT = 16.4689 EAMBER (non-restraint) = -650.4689 ------------------------------------------------------------------------------ NMR restraints: Bond = 10.752 Angle = 0.000 Torsion = 5.717 =============================================================================== NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 76.55 PRESS = 0.0 Etot = -730.3534 EKtot = 143.7441 EPtot = -874.0975 BOND = 74.1538 ANGLE = 160.2209 DIHED = 325.3005 1-4 NB = 157.1360 1-4 EEL = -895.6690 VDWAALS = -303.5263 EELEC = -404.7974 EHBOND = 0.0000 RESTRAINT = 13.0841 EAMBER (non-restraint) = -887.1816 ------------------------------------------------------------------------------ NMR restraints: Bond = 7.613 Angle = 0.000 Torsion = 5.471 =============================================================================== NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 23.38 PRESS = 0.0 Etot = -935.9921 EKtot = 43.9126 EPtot = -979.9047 BOND = 36.6886 ANGLE = 116.7942 DIHED = 313.9305 1-4 NB = 157.8285 1-4 EEL = -889.4373 VDWAALS = -310.8959 EELEC = -418.5591 EHBOND = 0.0000 RESTRAINT = 13.7458 EAMBER (non-restraint) = -993.6505 ------------------------------------------------------------------------------ NMR restraints: Bond = 8.390 Angle = 0.000 Torsion = 5.356 =============================================================================== NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 6.92 PRESS = 0.0 Etot = -993.0586 EKtot = 12.9867 EPtot = -1006.0453 BOND = 27.6994 ANGLE = 98.9172 DIHED = 307.6126 1-4 NB = 156.4244 1-4 EEL = -890.7381 VDWAALS = -308.1954 EELEC = -409.8550 EHBOND = 0.0000 RESTRAINT = 12.0896 EAMBER (non-restraint) = -1018.1348 ------------------------------------------------------------------------------ NMR restraints: Bond = 6.765 Angle = 0.000 Torsion = 5.324 =============================================================================== NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 3.01 PRESS = 0.0 Etot = -1009.2697 EKtot = 5.6486 EPtot = -1014.9183 BOND = 23.8443 ANGLE = 98.0512 DIHED = 304.9887 1-4 NB = 156.3290 1-4 EEL = -892.2650 VDWAALS = -308.9850 EELEC = -408.6869 EHBOND = 0.0000 RESTRAINT = 11.8054 EAMBER (non-restraint) = -1026.7237 ------------------------------------------------------------------------------ NMR restraints: Bond = 6.425 Angle = 0.000 Torsion = 5.381 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 1.75 PRESS = 0.0 Etot = -1022.3375 EKtot = 3.2893 EPtot = -1025.6268 BOND = 23.3073 ANGLE = 96.8446 DIHED = 303.5306 1-4 NB = 155.8853 1-4 EEL = -890.2717 VDWAALS = -309.2969 EELEC = -417.5237 EHBOND = 0.0000 RESTRAINT = 11.8976 EAMBER (non-restraint) = -1037.5244 ------------------------------------------------------------------------------ NMR restraints: Bond = 6.501 Angle = 0.000 Torsion = 5.396 =============================================================================== A V E R A G E S O V E R 20000 S T E P S NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 477.86 PRESS = 0.0 Etot = 776.8759 EKtot = 897.3781 EPtot = -120.5022 BOND = 310.8069 ANGLE = 452.4735 DIHED = 434.8085 1-4 NB = 182.2483 1-4 EEL = -909.1729 VDWAALS = -269.1332 EELEC = -356.8683 EHBOND = 0.0000 RESTRAINT = 34.3349 EAMBER (non-restraint) = -154.8371 ------------------------------------------------------------------------------ NMR restraints: Bond = 6.501 Angle = 0.000 Torsion = 5.396 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 146.44 PRESS = 0.0 Etot = 556.9202 EKtot = 275.0007 EPtot = 284.8576 BOND = 97.3622 ANGLE = 115.1058 DIHED = 43.0748 1-4 NB = 11.6590 1-4 EEL = 15.9889 VDWAALS = 23.0807 EELEC = 29.4234 EHBOND = 0.0000 RESTRAINT = 12.1874 EAMBER (non-restraint) = 272.6703 ------------------------------------------------------------------------------ NMR restraints on final step: ------------------------------------------------------------------------------ Final Restraint Analysis for coords: gcg_b.ann.x Restraints, deviations, and energy contributions: pencut = 0.00 ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ H1' DG5 1 -- H3' DG5 1: 3.739 4.600 0.000 0.000 d 0: 0 H2'2 DG5 1 -- H2'1 DC 2: 4.348 6.000 0.000 0.000 d 0: 0 H3' DG5 1 -- H2'1 DG5 1: 2.361 2.900 0.000 0.000 d 0: 0 H3' DG5 1 -- H2'2 DG5 1: 2.727 3.200 0.000 0.000 d 0: 0 H3' DG5 1 -- H4' DG5 1: 2.861 3.300 0.000 0.000 d 0: 0 H4' DG5 1 -- H2'2 DG5 1: 3.963 4.100 0.000 0.000 d 0: 0 H8 DG5 1 -- H5 DC 2: 4.023 6.000 0.000 0.000 d 0: 0 H1' DC 2 -- H2'1 DC 2: 3.029 3.400 0.000 0.000 d 0: 0 H1' DC 2 -- H2'2 DC 2: 2.376 2.900 0.000 0.000 d 0: 0 H1' DC 2 -- H3' DC 2: 3.920 4.200 0.000 0.000 d 0: 0 H1' DC 2 -- H4' DC 2: 3.094 3.300 0.000 0.000 d 0: 0 H1' DC 2 -- H3' DG 3: 5.663 6.000 0.000 0.000 d 0: 0 H1' DC 2 -- H4' DG 3: 4.312 6.000 0.000 0.000 d 0: 0 H2'2 DC 2 -- H2'1 DC 2: 1.772 1.800 0.028 0.000 d 0: 0 H3' DC 2 -- H2'1 DC 2: 2.180 2.900 0.000 0.000 d 0: 0 H3' DC 2 -- H4' DC 2: 2.819 3.100 0.000 0.000 d 0: 0 H4' DC 2 -- H2'2 DG5 1: 5.545 6.000 0.000 0.000 d 0: 0 H4' DC 2 -- H2'1 DC 2: 3.754 3.600 0.154 0.763 d 0: 0 H5 DC 2 -- H2'1 DG5 1: 3.344 3.900 0.000 0.000 d 0: 0 H5 DC 2 -- H2'2 DG5 1: 2.755 3.700 0.000 0.000 d 0: 0 H5 DC 2 -- H2'1 DC 2: 4.305 4.800 0.000 0.000 d 0: 0 H6 DC 2 -- H1' DG5 1: 3.464 3.800 0.000 0.000 d 0: 0 H6 DC 2 -- H2'1 DG5 1: 4.004 4.000 0.004 0.000 d 0: 0 H6 DC 2 -- H2'2 DG5 1: 2.355 3.200 0.000 0.000 d 0: 0 H6 DC 2 -- H1' DC 2: 3.683 6.000 0.000 0.000 d 0: 0 H6 DC 2 -- H2'1 DC 2: 2.222 2.400 0.000 0.000 d 0: 0 H6 DC 2 -- H2'2 DC 2: 3.728 6.000 0.000 0.000 d 0: 0 H6 DC 2 -- H3' DC 2: 3.608 3.500 0.108 0.372 d 0: 0 H6 DC 2 -- H4' DC 2: 4.238 4.200 0.038 0.047 d 0: 0 H6 DC 2 -- H5 DC 2: 2.506 2.900 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DC 2: 6.029 6.000 0.029 0.027 d 0: 0 H1' DG 3 -- H2'1 DG 3: 3.047 3.200 0.000 0.000 d 0: 0 H1' DG 3 -- H2'2 DG 3: 2.423 2.700 0.000 0.000 d 0: 0 H1' DG 3 -- H3' DG 3: 3.690 4.300 0.000 0.000 d 0: 0 H1' DG 3 -- H4' DG 3: 2.728 3.500 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DT 4: 5.498 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- H4' DT 4: 5.201 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- *H73 DT 4: 4.453 7.210 0.000 0.000 d 0: 0 H2'1 DG 3 -- *H73 DT 4: 3.473 4.560 0.000 0.000 d 0: 0 H2'2 DG 3 -- H2'1 DT 4: 4.385 5.500 0.000 0.000 d 0: 0 H2'2 DG 3 -- *H73 DT 4: 2.846 4.560 0.000 0.000 d 0: 0 H3' DG 3 -- H2'2 DC 2: 4.321 6.000 0.000 0.000 d 0: 0 H3' DG 3 -- H2'1 DG 3: 2.371 2.900 0.000 0.000 d 0: 0 H3' DG 3 -- H4' DG 3: 2.869 4.100 0.000 0.000 d 0: 0 H3' DG 3 -- *H73 DT 4: 5.557 7.210 0.000 0.000 d 0: 0 H4' DG 3 -- H2'2 DC 2: 4.333 6.000 0.000 0.000 d 0: 0 H4' DG 3 -- H2'1 DG 3: 3.794 4.600 0.000 0.000 d 0: 0 H4' DG 3 -- H2'2 DG 3: 3.900 3.900 0.000 0.000 d 0: 0 H8 DG 3 -- H1' DC 2: 3.709 4.000 0.000 0.000 d 0: 0 H8 DG 3 -- H2'1 DC 2: 2.760 3.600 0.000 0.000 d 0: 0 H8 DG 3 -- H2'2 DC 2: 2.315 3.300 0.000 0.000 d 0: 0 H8 DG 3 -- H3' DC 2: 4.623 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H4' DC 2: 5.902 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H1' DG 3: 3.914 4.200 0.000 0.000 d 0: 0 H8 DG 3 -- H2'1 DG 3: 2.694 2.700 0.000 0.000 d 0: 0 H8 DG 3 -- H2'2 DG 3: 3.928 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H3' DG 3: 4.785 4.900 0.000 0.000 d 0: 0 H8 DG 3 -- H4' DG 3: 5.042 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- *H73 DT 4: 4.034 4.680 0.000 0.000 d 0: 0 H1' DT 4 -- H2'1 DT 4: 3.040 4.500 0.000 0.000 d 0: 0 H1' DT 4 -- H2'2 DT 4: 2.360 2.900 0.000 0.000 d 0: 0 H1' DT 4 -- H3' DT 4: 3.850 5.600 0.000 0.000 d 0: 0 H1' DT 4 -- H4' DT 4: 2.978 3.500 0.000 0.000 d 0: 0 H1' DT 4 -- H2'1 DT 5: 5.506 6.000 0.000 0.000 d 0: 0 H1' DT 4 -- H3' DT 5: 5.717 6.000 0.000 0.000 d 0: 0 H1' DT 4 -- *H73 DT 5: 4.975 7.210 0.000 0.000 d 0: 0 H2'1 DT 4 -- *H73 DT 4: 4.763 7.210 0.000 0.000 d 0: 0 H2'2 DT 4 -- H2'2 DT 5: 5.594 6.000 0.000 0.000 d 0: 0 H2'2 DT 4 -- *H73 DT 5: 3.189 5.040 0.000 0.000 d 0: 0 H3' DT 4 -- H2'1 DT 4: 2.251 2.800 0.000 0.000 d 0: 0 H3' DT 4 -- H2'2 DT 4: 2.756 3.200 0.000 0.000 d 0: 0 H3' DT 4 -- H4' DT 4: 2.870 3.200 0.000 0.000 d 0: 0 H3' DT 4 -- *H73 DT 5: 4.901 5.520 0.000 0.000 d 0: 0 H4' DT 4 -- H2'1 DT 4: 3.832 3.800 0.032 0.033 d 0: 0 H4' DT 4 -- H2'2 DT 4: 3.828 3.800 0.028 0.025 d 0: 0 H6 DT 4 -- H1' DG 3: 3.723 3.700 0.023 0.017 d 0: 0 H6 DT 4 -- H2'1 DG 3: 4.293 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H2'2 DG 3: 2.705 2.900 0.000 0.000 d 0: 0 H6 DT 4 -- H3' DG 3: 5.338 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H4' DG 3: 6.012 6.000 0.012 0.004 d 0: 0 H6 DT 4 -- H1' DT 4: 3.719 3.900 0.000 0.000 d 0: 0 H6 DT 4 -- H2'1 DT 4: 2.292 2.600 0.000 0.000 d 0: 0 H6 DT 4 -- H2'2 DT 4: 3.770 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H3' DT 4: 3.867 3.800 0.067 0.145 d 0: 0 H6 DT 4 -- H4' DT 4: 4.450 5.700 0.000 0.000 d 0: 0 H6 DT 4 -- *H73 DT 4: 2.773 3.960 0.000 0.000 d 0: 0 H6 DT 4 -- *H73 DT 5: 3.772 4.560 0.000 0.000 d 0: 0 H1' DT 5 -- H2'1 DT 5: 3.043 4.300 0.000 0.000 d 0: 0 H1' DT 5 -- H2'2 DT 5: 2.334 2.700 0.000 0.000 d 0: 0 H1' DT 5 -- H3' DT 5: 3.894 4.000 0.000 0.000 d 0: 0 H1' DT 5 -- H4' DT 5: 2.777 3.000 0.000 0.000 d 0: 0 H1' DT 5 -- H2'1 DA 6: 5.278 6.000 0.000 0.000 d 0: 0 H1' DT 5 -- H3' DA 6: 6.013 6.000 0.013 0.005 d 0: 0 H1' DT 5 -- H4' DA 6: 4.924 6.000 0.000 0.000 d 0: 0 H2'2 DT 5 -- H2'1 DT 5: 1.781 1.800 0.019 0.000 d 0: 0 H3' DT 5 -- H2'2 DT 5: 2.847 3.100 0.000 0.000 d 0: 0 H3' DT 5 -- H4' DT 5: 2.921 6.000 0.000 0.000 d 0: 0 H4' DT 5 -- H2'2 DT 5: 3.643 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H1' DT 4: 3.710 4.300 0.000 0.000 d 0: 0 H6 DT 5 -- H2'1 DT 4: 3.457 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H2'2 DT 4: 2.204 2.900 0.000 0.000 d 0: 0 H6 DT 5 -- H4' DT 4: 5.919 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H1' DT 5: 3.622 4.000 0.000 0.000 d 0: 0 H6 DT 5 -- H2'1 DT 5: 2.292 2.700 0.000 0.000 d 0: 0 H6 DT 5 -- H2'2 DT 5: 3.743 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H3' DT 5: 3.614 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H4' DT 5: 4.279 4.100 0.179 1.022 d 0: 0 H6 DT 5 -- *H73 DT 5: 2.765 3.960 0.000 0.000 d 0: 0 H1' DA 6 -- H2'2 DA 6: 2.415 2.700 0.000 0.000 d 0: 0 H1' DA 6 -- H3' DA 6: 3.762 4.100 0.000 0.000 d 0: 0 H1' DA 6 -- H4' DA 6: 2.758 3.400 0.000 0.000 d 0: 0 H3' DA 6 -- H2'1 DT 5: 5.494 6.000 0.000 0.000 d 0: 0 H3' DA 6 -- H2'2 DT 5: 4.154 6.000 0.000 0.000 d 0: 0 H3' DA 6 -- H2'1 DA 6: 2.329 2.800 0.000 0.000 d 0: 0 H3' DA 6 -- H2'2 DA 6: 2.767 3.000 0.000 0.000 d 0: 0 H3' DA 6 -- H4' DA 6: 2.890 3.100 0.000 0.000 d 0: 0 H4' DA 6 -- H2'2 DT 5: 4.192 4.500 0.000 0.000 d 0: 0 H4' DA 6 -- H2'1 DA 6: 3.812 6.500 0.000 0.000 d 0: 0 H8 DA 6 -- H1' DT 5: 4.176 4.700 0.000 0.000 d 0: 0 H8 DA 6 -- H2'1 DT 5: 2.620 4.200 0.000 0.000 d 0: 0 H8 DA 6 -- H2'2 DT 5: 2.579 3.700 0.000 0.000 d 0: 0 H8 DA 6 -- H3' DT 5: 4.610 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H4' DT 5: 6.004 6.000 0.004 0.000 d 0: 0 H8 DA 6 -- H1' DA 6: 3.916 5.000 0.000 0.000 d 0: 0 H8 DA 6 -- H2'1 DA 6: 2.369 2.800 0.000 0.000 d 0: 0 H8 DA 6 -- H2'2 DA 6: 3.651 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H3' DA 6: 4.485 5.800 0.000 0.000 d 0: 0 H8 DA 6 -- H4' DA 6: 5.104 6.000 0.000 0.000 d 0: 0 H1' DA 7 -- H2'1 DA 7: 3.033 3.500 0.000 0.000 d 0: 0 H1' DA 7 -- H3' DA 7: 3.903 5.200 0.000 0.000 d 0: 0 H1' DA 7 -- H4' DA 7: 3.306 3.400 0.000 0.000 d 0: 0 H1' DA 7 -- H2'1 DC 8: 5.179 6.000 0.000 0.000 d 0: 0 H1' DA 7 -- H4' DC 8: 3.941 4.000 0.000 0.000 d 0: 0 H2 DA 7 -- H2 DA 6: 3.782 4.200 0.000 0.000 d 0: 0 H2 DA 7 -- H1' DC 8: 3.711 4.600 0.000 0.000 d 0: 0 H2'2 DA 7 -- H2'1 DC 8: 4.164 4.300 0.000 0.000 d 0: 0 H2'2 DA 7 -- H2'2 DC 8: 5.507 6.000 0.000 0.000 d 0: 0 H3' DA 7 -- H2'1 DA 7: 2.336 2.900 0.000 0.000 d 0: 0 H3' DA 7 -- H2'2 DA 7: 2.754 2.900 0.000 0.000 d 0: 0 H3' DA 7 -- H4' DA 7: 2.777 2.900 0.000 0.000 d 0: 0 H4' DA 7 -- H2'2 DA 6: 5.934 6.000 0.000 0.000 d 0: 0 H4' DA 7 -- H2'1 DA 7: 3.840 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H1' DA 6: 3.603 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H2'1 DA 6: 4.122 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H2'2 DA 6: 2.393 3.300 0.000 0.000 d 0: 0 H8 DA 7 -- H4' DA 6: 5.549 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H1' DA 7: 3.911 4.700 0.000 0.000 d 0: 0 H8 DA 7 -- H2'1 DA 7: 2.378 2.800 0.000 0.000 d 0: 0 H8 DA 7 -- H2'2 DA 7: 3.841 4.200 0.000 0.000 d 0: 0 H8 DA 7 -- H3' DA 7: 4.255 4.900 0.000 0.000 d 0: 0 H8 DA 7 -- H4' DA 7: 4.815 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H5 DC 8: 3.745 4.000 0.000 0.000 d 0: 0 H1' DC 8 -- H2'1 DC 8: 3.048 3.500 0.000 0.000 d 0: 0 H1' DC 8 -- H2'2 DC 8: 2.328 2.800 0.000 0.000 d 0: 0 H1' DC 8 -- H4' DC 8: 2.611 3.200 0.000 0.000 d 0: 0 H1' DC 8 -- H2'1 DG 9: 5.681 6.000 0.000 0.000 d 0: 0 H1' DC 8 -- H4' DG 9: 5.734 6.000 0.000 0.000 d 0: 0 H2'2 DC 8 -- H2'1 DC 8: 1.767 1.800 0.033 0.000 d 0: 0 H3' DC 8 -- H2'1 DA 7: 6.040 6.000 0.040 0.052 d 0: 0 H3' DC 8 -- H2'1 DC 8: 2.265 3.100 0.000 0.000 d 0: 0 H3' DC 8 -- H2'2 DC 8: 2.877 3.500 0.000 0.000 d 0: 0 H4' DC 8 -- H2'1 DC 8: 3.837 3.800 0.037 0.044 d 0: 0 H4' DC 8 -- H2'2 DC 8: 3.531 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'1 DA 7: 3.554 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'2 DA 7: 3.727 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'1 DC 8: 4.687 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H1' DA 7: 3.451 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DA 7: 3.272 4.100 0.000 0.000 d 0: 0 H6 DC 8 -- H2'2 DA 7: 2.190 3.000 0.000 0.000 d 0: 0 H6 DC 8 -- H3' DA 7: 4.861 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H4' DA 7: 6.038 6.000 0.038 0.047 d 0: 0 H6 DC 8 -- H1' DC 8: 3.672 3.900 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DC 8: 2.622 2.800 0.000 0.000 d 0: 0 H6 DC 8 -- H2'2 DC 8: 3.970 3.900 0.070 0.157 d 0: 0 H6 DC 8 -- H3' DC 8: 3.870 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H4' DC 8: 4.478 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H5 DC 8: 2.492 2.800 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DG 9: 5.692 6.000 0.000 0.000 d 0: 0 H1' DG 9 -- H2'2 DG 9: 2.397 2.800 0.000 0.000 d 0: 0 H1' DG 9 -- H3' DG 9: 3.805 3.900 0.000 0.000 d 0: 0 H1' DG 9 -- H4' DG 9: 2.638 3.600 0.000 0.000 d 0: 0 H1' DG 9 -- H3' DC3 10: 5.191 6.000 0.000 0.000 d 0: 0 H1' DG 9 -- H4' DC3 10: 5.263 6.000 0.000 0.000 d 0: 0 H3' DG 9 -- H2'1 DC 8: 4.484 4.400 0.084 0.228 d 0: 0 H3' DG 9 -- H2'2 DC 8: 3.917 6.000 0.000 0.000 d 0: 0 H3' DG 9 -- H2'1 DG 9: 2.221 3.100 0.000 0.000 d 0: 0 H3' DG 9 -- H2'2 DG 9: 2.793 3.200 0.000 0.000 d 0: 0 H3' DG 9 -- H4' DG 9: 2.955 3.200 0.000 0.000 d 0: 0 H4' DG 9 -- H2'2 DC 8: 4.078 6.000 0.000 0.000 d 0: 0 H4' DG 9 -- H2'1 DG 9: 3.820 4.600 0.000 0.000 d 0: 0 H8 DG 9 -- H1' DC 8: 4.465 5.600 0.000 0.000 d 0: 0 H8 DG 9 -- H2'1 DC 8: 2.342 3.800 0.000 0.000 d 0: 0 H8 DG 9 -- H2'2 DC 8: 2.993 3.800 0.000 0.000 d 0: 0 H8 DG 9 -- H3' DC 8: 4.465 6.000 0.000 0.000 d 0: 0 H8 DG 9 -- H4' DC 8: 6.022 6.000 0.022 0.016 d 0: 0 H8 DG 9 -- H1' DG 9: 3.898 5.800 0.000 0.000 d 0: 0 H8 DG 9 -- H2'1 DG 9: 2.256 2.900 0.000 0.000 d 0: 0 H8 DG 9 -- H2'2 DG 9: 3.603 3.600 0.003 0.000 d 0: 0 H8 DG 9 -- H3' DG 9: 4.181 4.600 0.000 0.000 d 0: 0 H8 DG 9 -- H4' DG 9: 5.112 6.000 0.000 0.000 d 0: 0 H8 DG 9 -- H5 DC3 10: 3.809 5.200 0.000 0.000 d 0: 0 H1' DC3 10 -- H3' DC3 10: 3.833 4.900 0.000 0.000 d 0: 0 H1' DC3 10 -- H4' DC3 10: 3.214 3.300 0.000 0.000 d 0: 0 H1' DC3 10 -- *H2'2 DC3 10: 2.463 2.920 0.000 0.000 d 0: 0 H3' DC3 10 -- H2'2 DG 9: 4.174 6.000 0.000 0.000 d 0: 0 H3' DC3 10 -- H4' DC3 10: 3.045 3.100 0.000 0.000 d 0: 0 H3' DC3 10 -- *H2'2 DC3 10: 2.596 3.140 0.000 0.000 d 0: 0 H5 DC3 10 -- H2'1 DG 9: 3.308 6.000 0.000 0.000 d 0: 0 H5 DC3 10 -- H2'2 DG 9: 2.613 4.400 0.000 0.000 d 0: 0 H5 DC3 10 -- *H2'2 DC3 10: 5.464 5.840 0.000 0.000 d 0: 0 H6 DC3 10 -- H1' DG 9: 3.177 4.100 0.000 0.000 d 0: 0 H6 DC3 10 -- H2'2 DG 9: 2.226 3.300 0.000 0.000 d 0: 0 H6 DC3 10 -- H3' DG 9: 4.874 6.000 0.000 0.000 d 0: 0 H6 DC3 10 -- H1' DC3 10: 3.710 4.100 0.000 0.000 d 0: 0 H6 DC3 10 -- H3' DC3 10: 2.382 3.500 0.000 0.000 d 0: 0 H6 DC3 10 -- H4' DC3 10: 4.067 4.200 0.000 0.000 d 0: 0 H6 DC3 10 -- H5 DC3 10: 2.450 2.700 0.000 0.000 d 0: 0 H1' DG5 11 -- H3' DG5 11: 3.774 4.600 0.000 0.000 d 0: 0 H2'2 DG5 11 -- H2'1 DC 12: 4.440 6.000 0.000 0.000 d 0: 0 H3' DG5 11 -- H2'1 DG5 11: 2.364 2.900 0.000 0.000 d 0: 0 H3' DG5 11 -- H2'2 DG5 11: 2.738 3.200 0.000 0.000 d 0: 0 H3' DG5 11 -- H4' DG5 11: 2.826 3.300 0.000 0.000 d 0: 0 H4' DG5 11 -- H2'2 DG5 11: 4.019 4.100 0.000 0.000 d 0: 0 H8 DG5 11 -- H5 DC 12: 3.682 6.000 0.000 0.000 d 0: 0 H1' DC 12 -- H2'1 DC 12: 3.025 3.400 0.000 0.000 d 0: 0 H1' DC 12 -- H2'2 DC 12: 2.351 2.900 0.000 0.000 d 0: 0 H1' DC 12 -- H3' DC 12: 3.913 4.200 0.000 0.000 d 0: 0 H1' DC 12 -- H4' DC 12: 2.679 3.300 0.000 0.000 d 0: 0 H1' DC 12 -- H3' DG 13: 6.013 6.000 0.013 0.005 d 0: 0 H1' DC 12 -- H4' DG 13: 4.696 6.000 0.000 0.000 d 0: 0 H2'2 DC 12 -- H2'1 DC 12: 1.775 1.800 0.025 0.000 d 0: 0 H3' DC 12 -- H2'1 DC 12: 2.201 2.900 0.000 0.000 d 0: 0 H3' DC 12 -- H4' DC 12: 2.927 3.100 0.000 0.000 d 0: 0 H4' DC 12 -- H2'2 DG5 11: 5.131 6.000 0.000 0.000 d 0: 0 H4' DC 12 -- H2'1 DC 12: 3.735 3.600 0.135 0.581 d 0: 0 H5 DC 12 -- H2'1 DG5 11: 3.910 3.900 0.010 0.003 d 0: 0 H5 DC 12 -- H2'2 DG5 11: 3.597 3.700 0.000 0.000 d 0: 0 H5 DC 12 -- H2'1 DC 12: 4.350 4.800 0.000 0.000 d 0: 0 H6 DC 12 -- H1' DG5 11: 3.473 3.800 0.000 0.000 d 0: 0 H6 DC 12 -- H2'1 DG5 11: 3.902 4.000 0.000 0.000 d 0: 0 H6 DC 12 -- H2'2 DG5 11: 2.508 3.200 0.000 0.000 d 0: 0 H6 DC 12 -- H1' DC 12: 3.648 6.000 0.000 0.000 d 0: 0 H6 DC 12 -- H2'1 DC 12: 2.330 2.400 0.000 0.000 d 0: 0 H6 DC 12 -- H2'2 DC 12: 3.797 6.000 0.000 0.000 d 0: 0 H6 DC 12 -- H3' DC 12: 3.542 3.500 0.042 0.056 d 0: 0 H6 DC 12 -- H4' DC 12: 4.297 4.200 0.097 0.301 d 0: 0 H6 DC 12 -- H5 DC 12: 2.510 2.900 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DC 12: 5.933 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DG 13: 3.059 3.200 0.000 0.000 d 0: 0 H1' DG 13 -- H2'2 DG 13: 2.420 2.700 0.000 0.000 d 0: 0 H1' DG 13 -- H3' DG 13: 3.740 4.300 0.000 0.000 d 0: 0 H1' DG 13 -- H4' DG 13: 2.836 3.500 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DT 14: 5.348 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- H4' DT 14: 5.002 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- *H73 DT 14: 4.557 7.210 0.000 0.000 d 0: 0 H2'1 DG 13 -- *H73 DT 14: 3.219 4.560 0.000 0.000 d 0: 0 H2'2 DG 13 -- H2'1 DT 14: 4.168 5.500 0.000 0.000 d 0: 0 H2'2 DG 13 -- *H73 DT 14: 2.897 4.560 0.000 0.000 d 0: 0 H3' DG 13 -- H2'2 DC 12: 4.398 6.000 0.000 0.000 d 0: 0 H3' DG 13 -- H2'1 DG 13: 2.351 2.900 0.000 0.000 d 0: 0 H3' DG 13 -- H4' DG 13: 2.850 4.100 0.000 0.000 d 0: 0 H3' DG 13 -- *H73 DT 14: 5.406 7.210 0.000 0.000 d 0: 0 H4' DG 13 -- H2'2 DC 12: 4.283 6.000 0.000 0.000 d 0: 0 H4' DG 13 -- H2'1 DG 13: 3.803 4.600 0.000 0.000 d 0: 0 H4' DG 13 -- H2'2 DG 13: 3.910 3.900 0.010 0.003 d 0: 0 H8 DG 13 -- H1' DC 12: 3.888 4.000 0.000 0.000 d 0: 0 H8 DG 13 -- H2'1 DC 12: 2.603 3.600 0.000 0.000 d 0: 0 H8 DG 13 -- H2'2 DC 12: 2.261 3.300 0.000 0.000 d 0: 0 H8 DG 13 -- H3' DC 12: 4.488 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H4' DC 12: 5.648 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H1' DG 13: 3.925 4.200 0.000 0.000 d 0: 0 H8 DG 13 -- H2'1 DG 13: 2.545 2.700 0.000 0.000 d 0: 0 H8 DG 13 -- H2'2 DG 13: 3.841 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H3' DG 13: 4.623 4.900 0.000 0.000 d 0: 0 H8 DG 13 -- H4' DG 13: 5.037 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- *H73 DT 14: 3.673 4.680 0.000 0.000 d 0: 0 H1' DT 14 -- H2'1 DT 14: 3.048 4.500 0.000 0.000 d 0: 0 H1' DT 14 -- H2'2 DT 14: 2.370 2.900 0.000 0.000 d 0: 0 H1' DT 14 -- H3' DT 14: 3.832 5.600 0.000 0.000 d 0: 0 H1' DT 14 -- H4' DT 14: 2.921 3.500 0.000 0.000 d 0: 0 H1' DT 14 -- H2'1 DT 15: 5.542 6.000 0.000 0.000 d 0: 0 H1' DT 14 -- H3' DT 15: 5.782 6.000 0.000 0.000 d 0: 0 H1' DT 14 -- *H73 DT 15: 5.065 7.210 0.000 0.000 d 0: 0 H2'1 DT 14 -- *H73 DT 14: 4.743 7.210 0.000 0.000 d 0: 0 H2'2 DT 14 -- H2'2 DT 15: 5.491 6.000 0.000 0.000 d 0: 0 H2'2 DT 14 -- *H73 DT 15: 3.330 5.040 0.000 0.000 d 0: 0 H3' DT 14 -- H2'1 DT 14: 2.237 2.800 0.000 0.000 d 0: 0 H3' DT 14 -- H2'2 DT 14: 2.758 3.200 0.000 0.000 d 0: 0 H3' DT 14 -- H4' DT 14: 2.884 3.200 0.000 0.000 d 0: 0 H3' DT 14 -- *H73 DT 15: 4.985 5.520 0.000 0.000 d 0: 0 H4' DT 14 -- H2'1 DT 14: 3.828 3.800 0.028 0.026 d 0: 0 H4' DT 14 -- H2'2 DT 14: 3.825 3.800 0.025 0.020 d 0: 0 H6 DT 14 -- H1' DG 13: 3.672 3.700 0.000 0.000 d 0: 0 H6 DT 14 -- H2'1 DG 13: 4.012 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H2'2 DG 13: 2.513 2.900 0.000 0.000 d 0: 0 H6 DT 14 -- H3' DG 13: 5.195 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H4' DG 13: 6.013 6.000 0.013 0.006 d 0: 0 H6 DT 14 -- H1' DT 14: 3.708 3.900 0.000 0.000 d 0: 0 H6 DT 14 -- H2'1 DT 14: 2.237 2.600 0.000 0.000 d 0: 0 H6 DT 14 -- H2'2 DT 14: 3.697 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H3' DT 14: 3.872 3.800 0.072 0.167 d 0: 0 H6 DT 14 -- H4' DT 14: 4.509 5.700 0.000 0.000 d 0: 0 H6 DT 14 -- *H73 DT 14: 2.780 3.960 0.000 0.000 d 0: 0 H6 DT 14 -- *H73 DT 15: 3.651 4.560 0.000 0.000 d 0: 0 H1' DT 15 -- H2'1 DT 15: 3.052 4.300 0.000 0.000 d 0: 0 H1' DT 15 -- H2'2 DT 15: 2.366 2.700 0.000 0.000 d 0: 0 H1' DT 15 -- H3' DT 15: 3.860 4.000 0.000 0.000 d 0: 0 H1' DT 15 -- H4' DT 15: 2.676 3.000 0.000 0.000 d 0: 0 H1' DT 15 -- H2'1 DA 16: 5.104 6.000 0.000 0.000 d 0: 0 H1' DT 15 -- H3' DA 16: 6.027 6.000 0.027 0.024 d 0: 0 H1' DT 15 -- H4' DA 16: 4.959 6.000 0.000 0.000 d 0: 0 H2'2 DT 15 -- H2'1 DT 15: 1.780 1.800 0.020 0.000 d 0: 0 H3' DT 15 -- H2'2 DT 15: 2.848 3.100 0.000 0.000 d 0: 0 H3' DT 15 -- H4' DT 15: 2.914 6.000 0.000 0.000 d 0: 0 H4' DT 15 -- H2'2 DT 15: 3.663 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H1' DT 14: 3.818 4.300 0.000 0.000 d 0: 0 H6 DT 15 -- H2'1 DT 14: 3.365 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H2'2 DT 14: 2.243 2.900 0.000 0.000 d 0: 0 H6 DT 15 -- H4' DT 14: 5.989 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H1' DT 15: 3.606 4.000 0.000 0.000 d 0: 0 H6 DT 15 -- H2'1 DT 15: 2.244 2.700 0.000 0.000 d 0: 0 H6 DT 15 -- H2'2 DT 15: 3.690 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H3' DT 15: 3.713 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H4' DT 15: 4.282 4.100 0.182 1.057 d 0: 0 H6 DT 15 -- *H73 DT 15: 2.810 3.960 0.000 0.000 d 0: 0 H1' DA 16 -- H2'2 DA 16: 2.447 2.700 0.000 0.000 d 0: 0 H1' DA 16 -- H3' DA 16: 3.677 4.100 0.000 0.000 d 0: 0 H1' DA 16 -- H4' DA 16: 2.753 3.400 0.000 0.000 d 0: 0 H3' DA 16 -- H2'1 DT 15: 5.615 6.000 0.000 0.000 d 0: 0 H3' DA 16 -- H2'2 DT 15: 4.208 6.000 0.000 0.000 d 0: 0 H3' DA 16 -- H2'1 DA 16: 2.372 2.800 0.000 0.000 d 0: 0 H3' DA 16 -- H2'2 DA 16: 2.734 3.000 0.000 0.000 d 0: 0 H3' DA 16 -- H4' DA 16: 2.874 3.100 0.000 0.000 d 0: 0 H4' DA 16 -- H2'2 DT 15: 4.275 4.500 0.000 0.000 d 0: 0 H4' DA 16 -- H2'1 DA 16: 3.798 6.500 0.000 0.000 d 0: 0 H8 DA 16 -- H1' DT 15: 4.257 4.700 0.000 0.000 d 0: 0 H8 DA 16 -- H2'1 DT 15: 2.647 4.200 0.000 0.000 d 0: 0 H8 DA 16 -- H2'2 DT 15: 2.582 3.700 0.000 0.000 d 0: 0 H8 DA 16 -- H3' DT 15: 4.643 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H4' DT 15: 6.013 6.000 0.013 0.006 d 0: 0 H8 DA 16 -- H1' DA 16: 3.906 5.000 0.000 0.000 d 0: 0 H8 DA 16 -- H2'1 DA 16: 2.371 2.800 0.000 0.000 d 0: 0 H8 DA 16 -- H2'2 DA 16: 3.515 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H3' DA 16: 4.648 5.800 0.000 0.000 d 0: 0 H8 DA 16 -- H4' DA 16: 5.209 6.000 0.000 0.000 d 0: 0 H1' DA 17 -- H2'1 DA 17: 3.046 3.500 0.000 0.000 d 0: 0 H1' DA 17 -- H3' DA 17: 3.878 5.200 0.000 0.000 d 0: 0 H1' DA 17 -- H4' DA 17: 3.210 3.400 0.000 0.000 d 0: 0 H1' DA 17 -- H2'1 DC 18: 5.514 6.000 0.000 0.000 d 0: 0 H1' DA 17 -- H4' DC 18: 4.010 4.000 0.010 0.003 d 0: 0 H2 DA 17 -- H2 DA 16: 3.497 4.200 0.000 0.000 d 0: 0 H2 DA 17 -- H1' DC 18: 3.390 4.600 0.000 0.000 d 0: 0 H2'2 DA 17 -- H2'1 DC 18: 4.235 4.300 0.000 0.000 d 0: 0 H2'2 DA 17 -- H2'2 DC 18: 5.427 6.000 0.000 0.000 d 0: 0 H3' DA 17 -- H2'1 DA 17: 2.337 2.900 0.000 0.000 d 0: 0 H3' DA 17 -- H2'2 DA 17: 2.739 2.900 0.000 0.000 d 0: 0 H3' DA 17 -- H4' DA 17: 2.811 2.900 0.000 0.000 d 0: 0 H4' DA 17 -- H2'2 DA 16: 6.016 6.000 0.016 0.008 d 0: 0 H4' DA 17 -- H2'1 DA 17: 3.841 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H1' DA 16: 3.639 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H2'1 DA 16: 4.316 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H2'2 DA 16: 2.521 3.300 0.000 0.000 d 0: 0 H8 DA 17 -- H4' DA 16: 5.528 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H1' DA 17: 3.899 4.700 0.000 0.000 d 0: 0 H8 DA 17 -- H2'1 DA 17: 2.518 2.800 0.000 0.000 d 0: 0 H8 DA 17 -- H2'2 DA 17: 3.970 4.200 0.000 0.000 d 0: 0 H8 DA 17 -- H3' DA 17: 4.327 4.900 0.000 0.000 d 0: 0 H8 DA 17 -- H4' DA 17: 4.722 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H5 DC 18: 3.987 4.000 0.000 0.000 d 0: 0 H1' DC 18 -- H2'1 DC 18: 3.050 3.500 0.000 0.000 d 0: 0 H1' DC 18 -- H2'2 DC 18: 2.303 2.800 0.000 0.000 d 0: 0 H1' DC 18 -- H4' DC 18: 2.594 3.200 0.000 0.000 d 0: 0 H1' DC 18 -- H2'1 DG 19: 5.246 6.000 0.000 0.000 d 0: 0 H1' DC 18 -- H4' DG 19: 5.746 6.000 0.000 0.000 d 0: 0 H2'2 DC 18 -- H2'1 DC 18: 1.756 1.800 0.044 0.000 d 0: 0 H3' DC 18 -- H2'1 DA 17: 6.001 6.000 0.001 0.000 d 0: 0 H3' DC 18 -- H2'1 DC 18: 2.247 3.100 0.000 0.000 d 0: 0 H3' DC 18 -- H2'2 DC 18: 2.890 3.500 0.000 0.000 d 0: 0 H4' DC 18 -- H2'1 DC 18: 3.839 3.800 0.039 0.048 d 0: 0 H4' DC 18 -- H2'2 DC 18: 3.463 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'1 DA 17: 3.385 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'2 DA 17: 3.681 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'1 DC 18: 4.744 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H1' DA 17: 3.742 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DA 17: 3.147 4.100 0.000 0.000 d 0: 0 H6 DC 18 -- H2'2 DA 17: 2.117 3.000 0.000 0.000 d 0: 0 H6 DC 18 -- H3' DA 17: 4.656 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H4' DA 17: 6.046 6.000 0.046 0.068 d 0: 0 H6 DC 18 -- H1' DC 18: 3.651 3.900 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DC 18: 2.704 2.800 0.000 0.000 d 0: 0 H6 DC 18 -- H2'2 DC 18: 4.003 3.900 0.103 0.339 d 0: 0 H6 DC 18 -- H3' DC 18: 3.813 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H4' DC 18: 4.457 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H5 DC 18: 2.498 2.800 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DG 19: 5.176 6.000 0.000 0.000 d 0: 0 H1' DG 19 -- H2'2 DG 19: 2.463 2.800 0.000 0.000 d 0: 0 H1' DG 19 -- H3' DG 19: 3.621 3.900 0.000 0.000 d 0: 0 H1' DG 19 -- H4' DG 19: 2.660 3.600 0.000 0.000 d 0: 0 H1' DG 19 -- H3' DC3 20: 3.494 6.000 0.000 0.000 d 0: 0 H1' DG 19 -- H4' DC3 20: 5.045 6.000 0.000 0.000 d 0: 0 H3' DG 19 -- H2'1 DC 18: 4.505 4.400 0.105 0.352 d 0: 0 H3' DG 19 -- H2'2 DC 18: 4.093 6.000 0.000 0.000 d 0: 0 H3' DG 19 -- H2'1 DG 19: 2.292 3.100 0.000 0.000 d 0: 0 H3' DG 19 -- H2'2 DG 19: 2.699 3.200 0.000 0.000 d 0: 0 H3' DG 19 -- H4' DG 19: 2.930 3.200 0.000 0.000 d 0: 0 H4' DG 19 -- H2'2 DC 18: 4.007 6.000 0.000 0.000 d 0: 0 H4' DG 19 -- H2'1 DG 19: 3.788 4.600 0.000 0.000 d 0: 0 H8 DG 19 -- H1' DC 18: 4.558 5.600 0.000 0.000 d 0: 0 H8 DG 19 -- H2'1 DC 18: 2.290 3.800 0.000 0.000 d 0: 0 H8 DG 19 -- H2'2 DC 18: 3.279 3.800 0.000 0.000 d 0: 0 H8 DG 19 -- H3' DC 18: 4.393 6.000 0.000 0.000 d 0: 0 H8 DG 19 -- H4' DC 18: 6.024 6.000 0.024 0.019 d 0: 0 H8 DG 19 -- H1' DG 19: 3.877 5.800 0.000 0.000 d 0: 0 H8 DG 19 -- H2'1 DG 19: 2.344 2.900 0.000 0.000 d 0: 0 H8 DG 19 -- H2'2 DG 19: 3.284 3.600 0.000 0.000 d 0: 0 H8 DG 19 -- H3' DG 19: 4.611 4.600 0.011 0.004 d 0: 0 H8 DG 19 -- H4' DG 19: 5.339 6.000 0.000 0.000 d 0: 0 H8 DG 19 -- H5 DC3 20: 3.516 5.200 0.000 0.000 d 0: 0 H1' DC3 20 -- H3' DC3 20: 3.759 4.900 0.000 0.000 d 0: 0 H1' DC3 20 -- H4' DC3 20: 2.853 3.300 0.000 0.000 d 0: 0 H1' DC3 20 -- *H2'2 DC3 20: 2.484 2.920 0.000 0.000 d 0: 0 H3' DC3 20 -- H2'2 DG 19: 3.599 6.000 0.000 0.000 d 0: 0 H3' DC3 20 -- H4' DC3 20: 3.021 3.100 0.000 0.000 d 0: 0 H3' DC3 20 -- *H2'2 DC3 20: 2.609 3.140 0.000 0.000 d 0: 0 H5 DC3 20 -- H2'1 DG 19: 3.697 6.000 0.000 0.000 d 0: 0 H5 DC3 20 -- H2'2 DG 19: 2.509 4.400 0.000 0.000 d 0: 0 H5 DC3 20 -- *H2'2 DC3 20: 5.014 5.840 0.000 0.000 d 0: 0 H6 DC3 20 -- H1' DG 19: 2.413 4.100 0.000 0.000 d 0: 0 H6 DC3 20 -- H2'2 DG 19: 2.484 3.300 0.000 0.000 d 0: 0 H6 DC3 20 -- H3' DG 19: 4.596 6.000 0.000 0.000 d 0: 0 H6 DC3 20 -- H1' DC3 20: 3.740 4.100 0.000 0.000 d 0: 0 H6 DC3 20 -- H3' DC3 20: 2.038 3.500 0.000 0.000 d 0: 0 H6 DC3 20 -- H4' DC3 20: 4.247 4.200 0.047 0.069 d 0: 0 H6 DC3 20 -- H5 DC3 20: 2.458 2.700 0.000 0.000 d 0: 0 O4' DG5 1 -- C1' DG5 1: -38.620 -14.700 0.000 0.000 t C1' DG5 1 -- C2' DG5 1: 42.885 48.100 0.000 0.000 t C2' DG5 1 -- C3' DG5 1: -30.864 -6.700 0.000 0.000 t C3' DG5 1 -- C4' DG5 1: 9.483 24.200 0.000 0.000 t C4' DG5 1 -- O4' DG5 1: 18.076 34.000 0.000 0.000 t O4' DC 2 -- C1' DC 2: -22.605 -14.700 0.000 0.000 t C1' DC 2 -- C2' DC 2: 28.033 48.100 0.000 0.000 t C2' DC 2 -- C3' DC 2: -21.585 -6.700 0.000 0.000 t C3' DC 2 -- C4' DC 2: 8.904 24.200 0.000 0.000 t C4' DC 2 -- O4' DC 2: 8.694 34.000 0.000 0.000 t O4' DG 3 -- C1' DG 3: -41.592 -13.900 0.000 0.000 t C1' DG 3 -- C2' DG 3: 44.801 52.200 0.000 0.000 t C2' DG 3 -- C3' DG 3: -30.606 -14.600 0.000 0.000 t C3' DG 3 -- C4' DG 3: 7.597 26.800 0.000 0.000 t C4' DG 3 -- O4' DG 3: 21.118 25.600 0.000 0.000 t O4' DT 4 -- C1' DT 4: -30.235 -22.100 0.000 0.000 t C1' DT 4 -- C2' DT 4: 33.335 45.000 0.000 0.000 t C2' DT 4 -- C3' DT 4: -23.083 2.600 0.000 0.000 t C3' DT 4 -- C4' DT 4: 6.081 5.000 1.081 0.011 t C4' DT 4 -- O4' DT 4: 15.173 43.500 0.000 0.000 t O4' DT 5 -- C1' DT 5: -34.845 -22.100 0.000 0.000 t C1' DT 5 -- C2' DT 5: 30.638 45.000 0.000 0.000 t C2' DT 5 -- C3' DT 5: -15.197 2.600 0.000 0.000 t C3' DT 5 -- C4' DT 5: -4.870 5.000 0.000 0.000 t C4' DT 5 -- O4' DT 5: 25.178 43.500 0.000 0.000 t O4' DA 6 -- C1' DA 6: -40.402 -13.900 0.000 0.000 t C1' DA 6 -- C2' DA 6: 41.965 52.200 0.000 0.000 t C2' DA 6 -- C3' DA 6: -27.204 -14.600 0.000 0.000 t C3' DA 6 -- C4' DA 6: 4.441 26.800 0.000 0.000 t C4' DA 6 -- O4' DA 6: 22.526 25.600 0.000 0.000 t O4' DA 7 -- C1' DA 7: -16.751 -13.900 0.000 0.000 t C1' DA 7 -- C2' DA 7: 28.862 52.200 0.000 0.000 t C2' DA 7 -- C3' DA 7: -28.685 -14.600 0.000 0.000 t C3' DA 7 -- C4' DA 7: 20.158 26.800 0.000 0.000 t C4' DA 7 -- O4' DA 7: -2.414 25.600 0.000 0.000 t O4' DC 8 -- C1' DC 8: -39.758 -22.100 0.000 0.000 t C1' DC 8 -- C2' DC 8: 30.541 45.000 0.000 0.000 t C2' DC 8 -- C3' DC 8: -10.870 2.600 0.000 0.000 t C3' DC 8 -- C4' DC 8: -12.206 5.000 0.000 0.000 t C4' DC 8 -- O4' DC 8: 32.987 43.500 0.000 0.000 t O4' DG 9 -- C1' DG 9: -41.149 -14.700 0.000 0.000 t C1' DG 9 -- C2' DG 9: 35.645 48.100 0.000 0.000 t C2' DG 9 -- C3' DG 9: -17.250 -6.700 0.000 0.000 t C3' DG 9 -- C4' DG 9: -6.381 24.200 0.000 0.000 t C4' DG 9 -- O4' DG 9: 30.102 34.000 0.000 0.000 t O4' DG5 11 -- C1' DG5 11: -32.519 -14.700 0.000 0.000 t C1' DG5 11 -- C2' DG5 11: 40.425 48.100 0.000 0.000 t C2' DG5 11 -- C3' DG5 11: -32.515 -6.700 0.000 0.000 t C3' DG5 11 -- C4' DG5 11: 14.873 24.200 0.000 0.000 t C4' DG5 11 -- O4' DG5 11: 10.873 34.000 0.000 0.000 t O4' DC 12 -- C1' DC 12: -34.901 -14.700 0.000 0.000 t C1' DC 12 -- C2' DC 12: 28.137 48.100 0.000 0.000 t C2' DC 12 -- C3' DC 12: -10.876 -6.700 0.000 0.000 t C3' DC 12 -- C4' DC 12: -9.968 24.200 0.000 0.000 t C4' DC 12 -- O4' DC 12: 28.751 34.000 0.000 0.000 t O4' DG 13 -- C1' DG 13: -37.764 -13.900 0.000 0.000 t C1' DG 13 -- C2' DG 13: 42.220 52.200 0.000 0.000 t C2' DG 13 -- C3' DG 13: -30.218 -14.600 0.000 0.000 t C3' DG 13 -- C4' DG 13: 9.302 26.800 0.000 0.000 t C4' DG 13 -- O4' DG 13: 17.727 25.600 0.000 0.000 t O4' DT 14 -- C1' DT 14: -32.195 -22.100 0.000 0.000 t C1' DT 14 -- C2' DT 14: 34.647 45.000 0.000 0.000 t C2' DT 14 -- C3' DT 14: -23.250 2.600 0.000 0.000 t C3' DT 14 -- C4' DT 14: 5.114 5.000 0.114 0.000 t C4' DT 14 -- O4' DT 14: 16.962 43.500 0.000 0.000 t O4' DT 15 -- C1' DT 15: -38.323 -22.100 0.000 0.000 t C1' DT 15 -- C2' DT 15: 34.642 45.000 0.000 0.000 t C2' DT 15 -- C3' DT 15: -18.030 2.600 0.000 0.000 t C3' DT 15 -- C4' DT 15: -3.885 5.000 0.000 0.000 t C4' DT 15 -- O4' DT 15: 26.713 43.500 0.000 0.000 t O4' DA 16 -- C1' DA 16: -42.508 -13.900 0.000 0.000 t C1' DA 16 -- C2' DA 16: 46.758 52.200 0.000 0.000 t C2' DA 16 -- C3' DA 16: -32.725 -14.600 0.000 0.000 t C3' DA 16 -- C4' DA 16: 9.535 26.800 0.000 0.000 t C4' DA 16 -- O4' DA 16: 20.419 25.600 0.000 0.000 t O4' DA 17 -- C1' DA 17: -24.963 -13.900 0.000 0.000 t C1' DA 17 -- C2' DA 17: 33.706 52.200 0.000 0.000 t C2' DA 17 -- C3' DA 17: -29.192 -14.600 0.000 0.000 t C3' DA 17 -- C4' DA 17: 15.482 26.800 0.000 0.000 t C4' DA 17 -- O4' DA 17: 5.919 25.600 0.000 0.000 t O4' DC 18 -- C1' DC 18: -38.542 -22.100 0.000 0.000 t C1' DC 18 -- C2' DC 18: 27.748 45.000 0.000 0.000 t C2' DC 18 -- C3' DC 18: -7.322 2.600 0.000 0.000 t C3' DC 18 -- C4' DC 18: -15.323 5.000 0.000 0.000 t C4' DC 18 -- O4' DC 18: 34.261 43.500 0.000 0.000 t O4' DG 19 -- C1' DG 19: -44.825 -44.700 0.125 0.000 t C1' DG 19 -- C2' DG 19: 48.299 48.100 0.199 0.000 t C2' DG 19 -- C3' DG 19: -32.225 -6.700 0.000 0.000 t C3' DG 19 -- C4' DG 19: 7.714 24.200 0.000 0.000 t C4' DG 19 -- O4' DG 19: 22.911 34.000 0.000 0.000 t C5' DG5 1 -- C4' DG5 1: 177.515 140.000 37.515 0.722 t C5' DG 3 -- C4' DG 3: 54.020 120.000 0.000 0.000 t C5' DT 4 -- C4' DT 4: 52.392 120.000 0.000 0.000 t C5' DT 5 -- C4' DT 5: 60.410 120.000 0.000 0.000 t C5' DA 6 -- C4' DA 6: 48.983 120.000 0.000 0.000 t C5' DA 7 -- C4' DA 7: 58.626 120.000 0.000 0.000 t C5' DC 8 -- C4' DC 8: 58.940 120.000 0.000 0.000 t C5' DG 9 -- C4' DG 9: 43.036 120.000 0.000 0.000 t C1' DC 2 -- N1 DC 2: 236.708 340.000 0.000 0.000 t C1' DG 3 -- N9 DG 3: 229.263 340.000 0.000 0.000 t C1' DT 4 -- N1 DT 4: 234.641 340.000 0.000 0.000 t C1' DT 5 -- N1 DT 5: 234.583 340.000 0.000 0.000 t C1' DA 6 -- N9 DA 6: 243.895 340.000 0.000 0.000 t C1' DA 7 -- N9 DA 7: 248.965 340.000 0.000 0.000 t C1' DC 8 -- N1 DC 8: 225.452 340.000 0.000 0.000 t C1' DG 9 -- N9 DG 9: 245.967 340.000 0.000 0.000 t C3' DC 2 -- O3' DC 2: -174.431 10.000 0.000 0.000 t C3' DG 3 -- O3' DG 3: -177.609 10.000 0.000 0.000 t C3' DT 4 -- O3' DT 4: -175.559 10.000 0.000 0.000 t C3' DT 5 -- O3' DT 5: -168.583 10.000 0.000 0.000 t C3' DA 6 -- O3' DA 6: -173.619 10.000 0.000 0.000 t C3' DA 7 -- O3' DA 7: -177.864 10.000 0.000 0.000 t C3' DC 8 -- O3' DC 8: -157.764 10.000 0.000 0.000 t C3' DG 9 -- O3' DG 9: -183.536 10.000 0.000 0.000 t O5' DG5 1 -- C5' DG5 1: 25.300 90.000 64.700 1.252 t O5' DG 3 -- C5' DG 3: 170.301 240.000 0.000 0.000 t O5' DT 4 -- C5' DT 4: 195.592 240.000 0.000 0.000 t O5' DA 7 -- C5' DA 7: 178.063 240.000 0.000 0.000 t O5' DC 8 -- C5' DC 8: 170.304 240.000 0.000 0.000 t O5' DG 9 -- C5' DG 9: 171.487 240.000 0.000 0.000 t C5' DG5 11 -- C4' DG5 11: 178.494 140.000 38.494 0.741 t C5' DG 13 -- C4' DG 13: 53.880 120.000 0.000 0.000 t C5' DT 14 -- C4' DT 14: 52.620 120.000 0.000 0.000 t C5' DT 15 -- C4' DT 15: 59.311 120.000 0.000 0.000 t C5' DA 16 -- C4' DA 16: 47.878 120.000 0.000 0.000 t C5' DA 17 -- C4' DA 17: 190.386 120.000 70.386 1.362 t C5' DC 18 -- C4' DC 18: 61.102 120.000 0.000 0.000 t C5' DG 19 -- C4' DG 19: 41.945 120.000 0.000 0.000 t C1' DC 12 -- N1 DC 12: 231.044 340.000 0.000 0.000 t C1' DG 13 -- N9 DG 13: 235.356 340.000 0.000 0.000 t C1' DT 14 -- N1 DT 14: 236.192 340.000 0.000 0.000 t C1' DT 15 -- N1 DT 15: 233.648 340.000 0.000 0.000 t C1' DA 16 -- N9 DA 16: 249.875 340.000 0.000 0.000 t C1' DA 17 -- N9 DA 17: 236.150 340.000 0.000 0.000 t C1' DC 18 -- N1 DC 18: 223.545 340.000 0.000 0.000 t C1' DG 19 -- N9 DG 19: 253.536 340.000 0.000 0.000 t C3' DC 12 -- O3' DC 12: -176.545 10.000 0.000 0.000 t C3' DG 13 -- O3' DG 13: -177.162 10.000 0.000 0.000 t C3' DT 14 -- O3' DT 14: -173.386 10.000 0.000 0.000 t C3' DT 15 -- O3' DT 15: -168.490 10.000 0.000 0.000 t C3' DA 16 -- O3' DA 16: -78.688 10.000 0.000 0.000 t C3' DA 17 -- O3' DA 17: -171.724 10.000 0.000 0.000 t C3' DC 18 -- O3' DC 18: -159.228 10.000 0.000 0.000 t C3' DG 19 -- O3' DG 19: -40.181 10.000 0.000 0.000 t O5' DG5 11 -- C5' DG5 11: 22.376 90.000 67.624 1.309 t O5' DG 13 -- C5' DG 13: 170.622 240.000 0.000 0.000 t O5' DT 14 -- C5' DT 14: 189.662 240.000 0.000 0.000 t O5' DA 17 -- C5' DA 17: 214.595 240.000 0.000 0.000 t O5' DC 18 -- C5' DC 18: 167.379 240.000 0.000 0.000 t O5' DG 19 -- C5' DG 19: 171.789 240.000 0.000 0.000 t H1 DG5 1 -- N3 DC3 20: 1.847 2.040 0.000 0.000 d 0: 0 H22 DG5 1 -- O2 DC3 20: 1.728 1.750 0.022 0.015 d 0: 0 N1 DG5 1 -- N3 DC3 20: 2.852 3.050 0.000 0.000 d 0: 0 O6 DG5 1 -- H42 DC3 20: 1.782 1.800 0.018 0.010 d 0: 0 O6 DG5 1 -- N4 DC3 20: 2.802 2.810 0.008 0.002 d 0: 0 H42 DC 2 -- O6 DG 19: 1.784 1.800 0.016 0.008 d 0: 0 N3 DC 2 -- H1 DG 19: 1.831 1.840 0.009 0.002 d 0: 0 N3 DC 2 -- N1 DG 19: 2.845 2.850 0.005 0.001 d 0: 0 N4 DC 2 -- O6 DG 19: 2.806 2.810 0.004 0.001 d 0: 0 O2 DC 2 -- H22 DG 19: 1.716 1.750 0.034 0.037 d 0: 0 H1 DG 3 -- N3 DC 18: 1.828 1.840 0.012 0.004 d 0: 0 H22 DG 3 -- O2 DC 18: 1.729 1.750 0.021 0.014 d 0: 0 N1 DG 3 -- N3 DC 18: 2.832 2.850 0.018 0.011 d 0: 0 O6 DG 3 -- H42 DC 18: 1.789 1.800 0.011 0.004 d 0: 0 O6 DG