------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/19/2004 at 13:55:11 [-O]verwriting output File Assignments: | MDIN: anneal.in | MDOUT: gcg_a.ann.out |INPCRD: gcg_a.min.x | PARM: prmtop |RESTRT: gcg_a.ann.x | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: gcg_a.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 = 40.707 | 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 52767 | Hollerith 3814 | Integer 276786 | Max Pairs 199396 | Max Rstack 56320 | Max Istack 3160 | Total 2739 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 = 127154 | TOTAL SIZE OF NONBOND LIST = 127154 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -764.8447 EKtot = 0.0000 EPtot = -764.8447 BOND = 22.8670 ANGLE = 88.6053 DIHED = 315.3774 1-4 NB = 151.8347 1-4 EEL = -898.8423 VDWAALS = -320.8958 EELEC = -341.6924 EHBOND = 0.0000 RESTRAINT = 217.9014 EAMBER (non-restraint) = -982.7461 ------------------------------------------------------------------------------ NMR restraints: Bond = 213.030 Angle = 0.000 Torsion = 4.872 =============================================================================== NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 249.69 PRESS = 0.0 Etot = -224.9207 EKtot = 468.8901 EPtot = -693.8107 BOND = 45.2928 ANGLE = 136.2567 DIHED = 402.1606 1-4 NB = 166.1535 1-4 EEL = -893.7839 VDWAALS = -298.3643 EELEC = -303.5450 EHBOND = 0.0000 RESTRAINT = 52.0188 EAMBER (non-restraint) = -745.8295 ------------------------------------------------------------------------------ NMR restraints: Bond = 48.928 Angle = 0.000 Torsion = 3.091 =============================================================================== NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 349.59 PRESS = 0.0 Etot = 21.6164 EKtot = 656.4999 EPtot = -634.8836 BOND = 79.7843 ANGLE = 251.7101 DIHED = 366.1768 1-4 NB = 152.5942 1-4 EEL = -897.2530 VDWAALS = -302.3416 EELEC = -332.4659 EHBOND = 0.0000 RESTRAINT = 46.9116 EAMBER (non-restraint) = -681.7951 ------------------------------------------------------------------------------ NMR restraints: Bond = 46.037 Angle = 0.000 Torsion = 0.874 =============================================================================== NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 337.50 PRESS = 0.0 Etot = 312.7377 EKtot = 633.7810 EPtot = -321.0433 BOND = 86.5642 ANGLE = 376.1284 DIHED = 449.8170 1-4 NB = 213.0819 1-4 EEL = -893.7714 VDWAALS = -295.9334 EELEC = -330.9015 EHBOND = 0.0000 RESTRAINT = 73.9715 EAMBER (non-restraint) = -395.0148 ------------------------------------------------------------------------------ NMR restraints: Bond = 72.225 Angle = 0.000 Torsion = 1.747 =============================================================================== NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 400.02 PRESS = 0.0 Etot = 552.0672 EKtot = 751.1987 EPtot = -199.1315 BOND = 142.6972 ANGLE = 366.2768 DIHED = 463.0626 1-4 NB = 181.6780 1-4 EEL = -916.0380 VDWAALS = -215.6556 EELEC = -299.0117 EHBOND = 0.0000 RESTRAINT = 77.8592 EAMBER (non-restraint) = -276.9907 ------------------------------------------------------------------------------ NMR restraints: Bond = 74.525 Angle = 0.000 Torsion = 3.334 =============================================================================== 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) = 459.46 PRESS = 0.0 Etot = 714.0148 EKtot = 862.8229 EPtot = -148.8081 BOND = 157.6132 ANGLE = 477.0506 DIHED = 445.5434 1-4 NB = 200.1158 1-4 EEL = -929.1140 VDWAALS = -215.5096 EELEC = -343.6056 EHBOND = 0.0000 RESTRAINT = 59.0980 EAMBER (non-restraint) = -207.9060 ------------------------------------------------------------------------------ NMR restraints: Bond = 54.292 Angle = 0.000 Torsion = 4.806 =============================================================================== NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 503.80 PRESS = 0.0 Etot = 826.2560 EKtot = 946.0783 EPtot = -119.8223 BOND = 139.1689 ANGLE = 466.0068 DIHED = 437.0532 1-4 NB = 195.2379 1-4 EEL = -896.6288 VDWAALS = -248.1224 EELEC = -294.0963 EHBOND = 0.0000 RESTRAINT = 81.5583 EAMBER (non-restraint) = -201.3807 ------------------------------------------------------------------------------ NMR restraints: Bond = 76.240 Angle = 0.000 Torsion = 5.318 =============================================================================== NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 535.72 PRESS = 0.0 Etot = 889.6485 EKtot = 1006.0184 EPtot = -116.3700 BOND = 171.5520 ANGLE = 416.3899 DIHED = 485.5553 1-4 NB = 188.9106 1-4 EEL = -920.3684 VDWAALS = -221.6152 EELEC = -308.3759 EHBOND = 0.0000 RESTRAINT = 71.5817 EAMBER (non-restraint) = -187.9517 ------------------------------------------------------------------------------ NMR restraints: Bond = 66.290 Angle = 0.000 Torsion = 5.292 =============================================================================== NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 549.93 PRESS = 0.0 Etot = 970.5326 EKtot = 1032.7025 EPtot = -62.1699 BOND = 190.9348 ANGLE = 439.0409 DIHED = 504.6605 1-4 NB = 195.2648 1-4 EEL = -903.3566 VDWAALS = -200.7207 EELEC = -349.5285 EHBOND = 0.0000 RESTRAINT = 61.5349 EAMBER (non-restraint) = -123.7048 ------------------------------------------------------------------------------ NMR restraints: Bond = 57.840 Angle = 0.000 Torsion = 3.694 =============================================================================== NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 574.37 PRESS = 0.0 Etot = 1014.0055 EKtot = 1078.6123 EPtot = -64.6068 BOND = 195.4610 ANGLE = 440.0606 DIHED = 509.0115 1-4 NB = 180.2630 1-4 EEL = -899.8502 VDWAALS = -242.3115 EELEC = -301.6293 EHBOND = 0.0000 RESTRAINT = 54.3881 EAMBER (non-restraint) = -118.9949 ------------------------------------------------------------------------------ NMR restraints: Bond = 50.249 Angle = 0.000 Torsion = 4.139 =============================================================================== 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) = 562.00 PRESS = 0.0 Etot = 1074.1285 EKtot = 1055.3748 EPtot = 18.7537 BOND = 217.4424 ANGLE = 491.1199 DIHED = 479.5875 1-4 NB = 203.0057 1-4 EEL = -929.4649 VDWAALS = -223.6185 EELEC = -304.5280 EHBOND = 0.0000 RESTRAINT = 85.2096 EAMBER (non-restraint) = -66.4560 ------------------------------------------------------------------------------ NMR restraints: Bond = 77.258 Angle = 0.000 Torsion = 7.952 =============================================================================== NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 570.73 PRESS = 0.0 Etot = 1093.1466 EKtot = 1071.7725 EPtot = 21.3740 BOND = 241.4928 ANGLE = 496.4913 DIHED = 498.7469 1-4 NB = 192.8446 1-4 EEL = -923.7903 VDWAALS = -215.5780 EELEC = -321.2266 EHBOND = 0.0000 RESTRAINT = 52.3933 EAMBER (non-restraint) = -31.0193 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.129 Angle = 0.000 Torsion = 8.265 =============================================================================== NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 593.50 PRESS = 0.0 Etot = 1132.7851 EKtot = 1114.5306 EPtot = 18.2545 BOND = 271.6290 ANGLE = 483.3962 DIHED = 499.9851 1-4 NB = 193.4211 1-4 EEL = -915.5654 VDWAALS = -204.4904 EELEC = -352.5453 EHBOND = 0.0000 RESTRAINT = 42.4241 EAMBER (non-restraint) = -24.1696 ------------------------------------------------------------------------------ NMR restraints: Bond = 36.243 Angle = 0.000 Torsion = 6.181 =============================================================================== NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 556.40 PRESS = 0.0 Etot = 1166.2242 EKtot = 1044.8702 EPtot = 121.3540 BOND = 228.7949 ANGLE = 522.2815 DIHED = 509.1024 1-4 NB = 206.2558 1-4 EEL = -858.2324 VDWAALS = -205.0982 EELEC = -352.6888 EHBOND = 0.0000 RESTRAINT = 70.9388 EAMBER (non-restraint) = 50.4152 ------------------------------------------------------------------------------ NMR restraints: Bond = 63.154 Angle = 0.000 Torsion = 7.785 =============================================================================== NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 585.13 PRESS = 0.0 Etot = 1149.8860 EKtot = 1098.8097 EPtot = 51.0763 BOND = 258.3153 ANGLE = 522.8249 DIHED = 494.1674 1-4 NB = 203.4514 1-4 EEL = -913.6842 VDWAALS = -223.9967 EELEC = -336.3913 EHBOND = 0.0000 RESTRAINT = 46.3897 EAMBER (non-restraint) = 4.6866 ------------------------------------------------------------------------------ NMR restraints: Bond = 38.370 Angle = 0.000 Torsion = 8.020 =============================================================================== 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) = 583.67 PRESS = 0.0 Etot = 1172.5861 EKtot = 1096.0722 EPtot = 76.5139 BOND = 271.8146 ANGLE = 537.9740 DIHED = 510.1970 1-4 NB = 198.2868 1-4 EEL = -935.5381 VDWAALS = -232.5822 EELEC = -329.5150 EHBOND = 0.0000 RESTRAINT = 55.8768 EAMBER (non-restraint) = 20.6371 ------------------------------------------------------------------------------ NMR restraints: Bond = 42.582 Angle = 0.000 Torsion = 13.295 =============================================================================== NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 613.06 PRESS = 0.0 Etot = 1194.7866 EKtot = 1151.2689 EPtot = 43.5178 BOND = 275.1737 ANGLE = 509.4477 DIHED = 506.2692 1-4 NB = 185.0711 1-4 EEL = -926.0748 VDWAALS = -208.4936 EELEC = -332.9386 EHBOND = 0.0000 RESTRAINT = 35.0631 EAMBER (non-restraint) = 8.4547 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.649 Angle = 0.000 Torsion = 9.414 =============================================================================== NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 544.63 PRESS = 0.0 Etot = 1205.4270 EKtot = 1022.7554 EPtot = 182.6715 BOND = 299.0840 ANGLE = 585.5392 DIHED = 498.9130 1-4 NB = 187.5094 1-4 EEL = -907.3968 VDWAALS = -202.8297 EELEC = -328.8255 EHBOND = 0.0000 RESTRAINT = 50.6779 EAMBER (non-restraint) = 131.9937 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.521 Angle = 0.000 Torsion = 13.157 =============================================================================== NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 594.48 PRESS = 0.0 Etot = 1229.6761 EKtot = 1116.3720 EPtot = 113.3042 BOND = 302.5099 ANGLE = 539.9984 DIHED = 489.9477 1-4 NB = 194.8224 1-4 EEL = -919.4461 VDWAALS = -240.1352 EELEC = -317.7048 EHBOND = 0.0000 RESTRAINT = 63.3118 EAMBER (non-restraint) = 49.9923 ------------------------------------------------------------------------------ NMR restraints: Bond = 51.812 Angle = 0.000 Torsion = 11.500 =============================================================================== NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 581.43 PRESS = 0.0 Etot = 1230.9448 EKtot = 1091.8599 EPtot = 139.0849 BOND = 315.2227 ANGLE = 556.3658 DIHED = 482.1791 1-4 NB = 198.9811 1-4 EEL = -938.1884 VDWAALS = -247.5613 EELEC = -285.5239 EHBOND = 0.0000 RESTRAINT = 57.6097 EAMBER (non-restraint) = 81.4752 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.175 Angle = 0.000 Torsion = 13.435 =============================================================================== 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) = 602.02 PRESS = 0.0 Etot = 1221.2872 EKtot = 1130.5313 EPtot = 90.7559 BOND = 312.1682 ANGLE = 521.9114 DIHED = 487.9373 1-4 NB = 203.1404 1-4 EEL = -902.8796 VDWAALS = -243.4203 EELEC = -334.3804 EHBOND = 0.0000 RESTRAINT = 46.2790 EAMBER (non-restraint) = 44.4769 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.922 Angle = 0.000 Torsion = 12.357 =============================================================================== NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 602.49 PRESS = 0.0 Etot = 1241.6459 EKtot = 1131.4044 EPtot = 110.2416 BOND = 337.8371 ANGLE = 528.4260 DIHED = 486.5857 1-4 NB = 195.6202 1-4 EEL = -897.8355 VDWAALS = -241.8326 EELEC = -345.9593 EHBOND = 0.0000 RESTRAINT = 47.4000 EAMBER (non-restraint) = 62.8416 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.405 Angle = 0.000 Torsion = 12.995 =============================================================================== NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 612.03 PRESS = 0.0 Etot = 1250.9950 EKtot = 1149.3197 EPtot = 101.6754 BOND = 335.4709 ANGLE = 507.9979 DIHED = 492.6697 1-4 NB = 198.2197 1-4 EEL = -939.0079 VDWAALS = -248.9344 EELEC = -296.8479 EHBOND = 0.0000 RESTRAINT = 52.1074 EAMBER (non-restraint) = 49.5680 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.664 Angle = 0.000 Torsion = 12.443 =============================================================================== NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 620.34 PRESS = 0.0 Etot = 1260.0699 EKtot = 1164.9400 EPtot = 95.1299 BOND = 307.7727 ANGLE = 526.2821 DIHED = 486.2065 1-4 NB = 189.9218 1-4 EEL = -909.0178 VDWAALS = -229.2795 EELEC = -329.1208 EHBOND = 0.0000 RESTRAINT = 52.3650 EAMBER (non-restraint) = 42.7649 ------------------------------------------------------------------------------ NMR restraints: Bond = 40.652 Angle = 0.000 Torsion = 11.713 =============================================================================== NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 596.44 PRESS = 0.0 Etot = 1244.0301 EKtot = 1120.0450 EPtot = 123.9851 BOND = 321.7246 ANGLE = 549.5612 DIHED = 528.6807 1-4 NB = 201.6778 1-4 EEL = -947.1590 VDWAALS = -183.8452 EELEC = -393.2467 EHBOND = 0.0000 RESTRAINT = 46.5917 EAMBER (non-restraint) = 77.3935 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.118 Angle = 0.000 Torsion = 12.473 =============================================================================== 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) = 586.93 PRESS = 0.0 Etot = 1261.5987 EKtot = 1102.2027 EPtot = 159.3960 BOND = 342.0210 ANGLE = 553.7469 DIHED = 517.6357 1-4 NB = 183.3882 1-4 EEL = -904.6936 VDWAALS = -197.3458 EELEC = -388.7834 EHBOND = 0.0000 RESTRAINT = 53.4270 EAMBER (non-restraint) = 105.9690 ------------------------------------------------------------------------------ NMR restraints: Bond = 38.602 Angle = 0.000 Torsion = 14.825 =============================================================================== NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 603.87 PRESS = 0.0 Etot = 1257.6599 EKtot = 1134.0049 EPtot = 123.6550 BOND = 369.2193 ANGLE = 545.3000 DIHED = 493.0886 1-4 NB = 183.8714 1-4 EEL = -932.5678 VDWAALS = -167.4428 EELEC = -420.6702 EHBOND = 0.0000 RESTRAINT = 52.8567 EAMBER (non-restraint) = 70.7983 ------------------------------------------------------------------------------ NMR restraints: Bond = 40.530 Angle = 0.000 Torsion = 12.327 =============================================================================== NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 565.69 PRESS = 0.0 Etot = 1265.0363 EKtot = 1062.3095 EPtot = 202.7268 BOND = 365.8765 ANGLE = 563.1918 DIHED = 510.0176 1-4 NB = 179.7049 1-4 EEL = -928.2168 VDWAALS = -206.7700 EELEC = -338.1315 EHBOND = 0.0000 RESTRAINT = 57.0543 EAMBER (non-restraint) = 145.6725 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.333 Angle = 0.000 Torsion = 13.721 =============================================================================== NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 600.92 PRESS = 0.0 Etot = 1292.2274 EKtot = 1128.4625 EPtot = 163.7648 BOND = 362.4263 ANGLE = 524.6211 DIHED = 497.5117 1-4 NB = 200.5956 1-4 EEL = -915.6558 VDWAALS = -214.5223 EELEC = -358.5806 EHBOND = 0.0000 RESTRAINT = 67.3687 EAMBER (non-restraint) = 96.3961 ------------------------------------------------------------------------------ NMR restraints: Bond = 50.049 Angle = 0.000 Torsion = 17.320 =============================================================================== NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 590.87 PRESS = 0.0 Etot = 1273.7719 EKtot = 1109.5888 EPtot = 164.1832 BOND = 389.2499 ANGLE = 527.6826 DIHED = 487.0463 1-4 NB = 195.0785 1-4 EEL = -916.6102 VDWAALS = -223.3713 EELEC = -349.3002 EHBOND = 0.0000 RESTRAINT = 54.4075 EAMBER (non-restraint) = 109.7756 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.564 Angle = 0.000 Torsion = 14.844 =============================================================================== 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) = 592.33 PRESS = 0.0 Etot = 1260.9119 EKtot = 1112.3392 EPtot = 148.5727 BOND = 345.2072 ANGLE = 599.2147 DIHED = 494.6140 1-4 NB = 181.3328 1-4 EEL = -925.8928 VDWAALS = -271.7194 EELEC = -326.1564 EHBOND = 0.0000 RESTRAINT = 51.9726 EAMBER (non-restraint) = 96.6001 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.109 Angle = 0.000 Torsion = 12.863 =============================================================================== NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 578.08 PRESS = 0.0 Etot = 1273.9784 EKtot = 1085.5662 EPtot = 188.4122 BOND = 350.9812 ANGLE = 549.2481 DIHED = 509.1622 1-4 NB = 192.6249 1-4 EEL = -919.8265 VDWAALS = -234.6131 EELEC = -309.5775 EHBOND = 0.0000 RESTRAINT = 50.4129 EAMBER (non-restraint) = 137.9993 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.042 Angle = 0.000 Torsion = 13.371 =============================================================================== NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 551.23 PRESS = 0.0 Etot = 1263.1576 EKtot = 1035.1508 EPtot = 228.0069 BOND = 415.6764 ANGLE = 561.9607 DIHED = 501.2747 1-4 NB = 189.1050 1-4 EEL = -940.8725 VDWAALS = -228.2079 EELEC = -322.0923 EHBOND = 0.0000 RESTRAINT = 51.1629 EAMBER (non-restraint) = 176.8440 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.529 Angle = 0.000 Torsion = 13.634 =============================================================================== NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 591.26 PRESS = 0.0 Etot = 1250.1443 EKtot = 1110.3227 EPtot = 139.8216 BOND = 368.2017 ANGLE = 551.8609 DIHED = 488.1742 1-4 NB = 196.6652 1-4 EEL = -938.1381 VDWAALS = -197.0538 EELEC = -366.4274 EHBOND = 0.0000 RESTRAINT = 36.5388 EAMBER (non-restraint) = 103.2828 ------------------------------------------------------------------------------ NMR restraints: Bond = 24.296 Angle = 0.000 Torsion = 12.243 =============================================================================== NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 569.00 PRESS = 0.0 Etot = 1271.7271 EKtot = 1068.5160 EPtot = 203.2111 BOND = 407.2786 ANGLE = 544.6801 DIHED = 487.3728 1-4 NB = 184.6321 1-4 EEL = -913.4811 VDWAALS = -242.9418 EELEC = -324.8643 EHBOND = 0.0000 RESTRAINT = 60.5347 EAMBER (non-restraint) = 142.6764 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.396 Angle = 0.000 Torsion = 17.138 =============================================================================== 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) = 580.02 PRESS = 0.0 Etot = 1254.0148 EKtot = 1089.2145 EPtot = 164.8003 BOND = 361.5284 ANGLE = 562.7044 DIHED = 494.8282 1-4 NB = 179.4151 1-4 EEL = -924.8776 VDWAALS = -231.3449 EELEC = -327.1948 EHBOND = 0.0000 RESTRAINT = 49.7415 EAMBER (non-restraint) = 115.0588 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.879 Angle = 0.000 Torsion = 11.863 =============================================================================== NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 575.39 PRESS = 0.0 Etot = 1258.8599 EKtot = 1080.5152 EPtot = 178.3446 BOND = 369.5974 ANGLE = 560.8449 DIHED = 480.4041 1-4 NB = 180.6783 1-4 EEL = -905.2378 VDWAALS = -233.2950 EELEC = -330.6702 EHBOND = 0.0000 RESTRAINT = 56.0228 EAMBER (non-restraint) = 122.3218 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.160 Angle = 0.000 Torsion = 12.863 =============================================================================== NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 593.19 PRESS = 0.0 Etot = 1246.0908 EKtot = 1113.9558 EPtot = 132.1350 BOND = 345.5870 ANGLE = 561.8783 DIHED = 498.5292 1-4 NB = 183.1660 1-4 EEL = -929.2226 VDWAALS = -226.3276 EELEC = -350.9460 EHBOND = 0.0000 RESTRAINT = 49.4707 EAMBER (non-restraint) = 82.6643 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.682 Angle = 0.000 Torsion = 9.789 =============================================================================== NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 604.44 PRESS = 0.0 Etot = 1247.8289 EKtot = 1135.0836 EPtot = 112.7454 BOND = 366.5748 ANGLE = 545.2008 DIHED = 483.8473 1-4 NB = 185.5296 1-4 EEL = -910.2107 VDWAALS = -234.9102 EELEC = -361.2236 EHBOND = 0.0000 RESTRAINT = 37.9375 EAMBER (non-restraint) = 74.8079 ------------------------------------------------------------------------------ NMR restraints: Bond = 28.712 Angle = 0.000 Torsion = 9.226 =============================================================================== NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 602.39 PRESS = 0.0 Etot = 1212.1149 EKtot = 1131.2309 EPtot = 80.8840 BOND = 362.6373 ANGLE = 518.3834 DIHED = 497.5094 1-4 NB = 192.6099 1-4 EEL = -919.3113 VDWAALS = -248.3281 EELEC = -358.1266 EHBOND = 0.0000 RESTRAINT = 35.5100 EAMBER (non-restraint) = 45.3740 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.283 Angle = 0.000 Torsion = 9.227 =============================================================================== 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) = 599.51 PRESS = 0.0 Etot = 1203.5628 EKtot = 1125.8148 EPtot = 77.7480 BOND = 382.2340 ANGLE = 530.5674 DIHED = 473.5670 1-4 NB = 173.3383 1-4 EEL = -916.7686 VDWAALS = -219.0170 EELEC = -394.4334 EHBOND = 0.0000 RESTRAINT = 48.2603 EAMBER (non-restraint) = 29.4877 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.928 Angle = 0.000 Torsion = 10.332 =============================================================================== NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 607.02 PRESS = 0.0 Etot = 1218.8587 EKtot = 1139.9184 EPtot = 78.9403 BOND = 337.1457 ANGLE = 529.2665 DIHED = 494.5696 1-4 NB = 187.4848 1-4 EEL = -872.9371 VDWAALS = -245.9051 EELEC = -384.9168 EHBOND = 0.0000 RESTRAINT = 34.2327 EAMBER (non-restraint) = 44.7077 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.754 Angle = 0.000 Torsion = 11.479 =============================================================================== NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 580.34 PRESS = 0.0 Etot = 1198.7498 EKtot = 1089.8117 EPtot = 108.9382 BOND = 386.9414 ANGLE = 543.2356 DIHED = 482.3367 1-4 NB = 186.2124 1-4 EEL = -912.2683 VDWAALS = -224.7731 EELEC = -398.0177 EHBOND = 0.0000 RESTRAINT = 45.2711 EAMBER (non-restraint) = 63.6670 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.137 Angle = 0.000 Torsion = 11.134 =============================================================================== NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 598.87 PRESS = 0.0 Etot = 1181.5096 EKtot = 1124.6087 EPtot = 56.9009 BOND = 359.8191 ANGLE = 529.3767 DIHED = 479.9650 1-4 NB = 204.2699 1-4 EEL = -909.7877 VDWAALS = -249.3653 EELEC = -403.1790 EHBOND = 0.0000 RESTRAINT = 45.8021 EAMBER (non-restraint) = 11.0988 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.250 Angle = 0.000 Torsion = 8.552 =============================================================================== NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 592.32 PRESS = 0.0 Etot = 1163.7170 EKtot = 1112.3184 EPtot = 51.3987 BOND = 403.8029 ANGLE = 503.7021 DIHED = 476.0086 1-4 NB = 186.0097 1-4 EEL = -912.7668 VDWAALS = -234.3031 EELEC = -408.4803 EHBOND = 0.0000 RESTRAINT = 37.4256 EAMBER (non-restraint) = 13.9731 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.869 Angle = 0.000 Torsion = 9.556 =============================================================================== 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) = 585.89 PRESS = 0.0 Etot = 1160.9980 EKtot = 1100.2480 EPtot = 60.7500 BOND = 357.4296 ANGLE = 515.9595 DIHED = 489.5203 1-4 NB = 191.5068 1-4 EEL = -917.0466 VDWAALS = -242.3568 EELEC = -386.4091 EHBOND = 0.0000 RESTRAINT = 52.1463 EAMBER (non-restraint) = 8.6037 ------------------------------------------------------------------------------ NMR restraints: Bond = 41.982 Angle = 0.000 Torsion = 10.165 =============================================================================== NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 565.72 PRESS = 0.0 Etot = 1140.9675 EKtot = 1062.3620 EPtot = 78.6054 BOND = 394.3630 ANGLE = 510.7524 DIHED = 479.8455 1-4 NB = 196.3159 1-4 EEL = -923.4419 VDWAALS = -215.6086 EELEC = -407.1282 EHBOND = 0.0000 RESTRAINT = 43.5074 EAMBER (non-restraint) = 35.0980 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.544 Angle = 0.000 Torsion = 8.963 =============================================================================== NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 579.09 PRESS = 0.0 Etot = 1145.6319 EKtot = 1087.4783 EPtot = 58.1535 BOND = 377.8192 ANGLE = 515.5881 DIHED = 462.5434 1-4 NB = 194.7203 1-4 EEL = -915.9488 VDWAALS = -233.4145 EELEC = -387.1305 EHBOND = 0.0000 RESTRAINT = 43.9763 EAMBER (non-restraint) = 14.1772 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.625 Angle = 0.000 Torsion = 10.351 =============================================================================== NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 564.26 PRESS = 0.0 Etot = 1130.1575 EKtot = 1059.6161 EPtot = 70.5414 BOND = 376.1583 ANGLE = 518.7523 DIHED = 460.7514 1-4 NB = 182.2396 1-4 EEL = -902.3423 VDWAALS = -217.3094 EELEC = -381.3979 EHBOND = 0.0000 RESTRAINT = 33.6894 EAMBER (non-restraint) = 36.8520 ------------------------------------------------------------------------------ NMR restraints: Bond = 24.624 Angle = 0.000 Torsion = 9.066 =============================================================================== NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 575.27 PRESS = 0.0 Etot = 1108.4422 EKtot = 1080.3065 EPtot = 28.1357 BOND = 373.0191 ANGLE = 541.9650 DIHED = 465.4586 1-4 NB = 179.5205 1-4 EEL = -951.7931 VDWAALS = -256.6927 EELEC = -357.1157 EHBOND = 0.0000 RESTRAINT = 33.7740 EAMBER (non-restraint) = -5.6383 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.870 Angle = 0.000 Torsion = 9.904 =============================================================================== 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) = 559.11 PRESS = 0.0 Etot = 1107.1556 EKtot = 1049.9535 EPtot = 57.2021 BOND = 359.6923 ANGLE = 512.6466 DIHED = 477.8969 1-4 NB = 184.8998 1-4 EEL = -899.6417 VDWAALS = -235.9341 EELEC = -374.5579 EHBOND = 0.0000 RESTRAINT = 32.2003 EAMBER (non-restraint) = 25.0018 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.366 Angle = 0.000 Torsion = 9.834 =============================================================================== NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 553.88 PRESS = 0.0 Etot = 1060.8253 EKtot = 1040.1221 EPtot = 20.7032 BOND = 354.0218 ANGLE = 539.7349 DIHED = 465.3333 1-4 NB = 176.9080 1-4 EEL = -918.9562 VDWAALS = -222.6240 EELEC = -414.9126 EHBOND = 0.0000 RESTRAINT = 41.1978 EAMBER (non-restraint) = -20.4946 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.751 Angle = 0.000 Torsion = 10.447 =============================================================================== NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 559.50 PRESS = 0.0 Etot = 1059.7741 EKtot = 1050.6896 EPtot = 9.0844 BOND = 360.8846 ANGLE = 509.5745 DIHED = 457.6328 1-4 NB = 187.4093 1-4 EEL = -922.8473 VDWAALS = -249.6999 EELEC = -372.9399 EHBOND = 0.0000 RESTRAINT = 39.0705 EAMBER (non-restraint) = -29.9861 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.104 Angle = 0.000 Torsion = 9.966 =============================================================================== NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 549.46 PRESS = 0.0 Etot = 1031.2840 EKtot = 1031.8234 EPtot = -0.5394 BOND = 385.5757 ANGLE = 516.3294 DIHED = 467.0810 1-4 NB = 186.7219 1-4 EEL = -931.8515 VDWAALS = -244.4737 EELEC = -416.7733 EHBOND = 0.0000 RESTRAINT = 36.8512 EAMBER (non-restraint) = -37.3906 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.674 Angle = 0.000 Torsion = 10.177 =============================================================================== NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 560.80 PRESS = 0.0 Etot = 1011.3022 EKtot = 1053.1303 EPtot = -41.8281 BOND = 345.3644 ANGLE = 491.6245 DIHED = 461.0292 1-4 NB = 174.4702 1-4 EEL = -902.4336 VDWAALS = -257.1454 EELEC = -394.4756 EHBOND = 0.0000 RESTRAINT = 39.7382 EAMBER (non-restraint) = -81.5663 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.567 Angle = 0.000 Torsion = 10.171 =============================================================================== 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) = 539.96 PRESS = 0.0 Etot = 1003.9185 EKtot = 1013.9949 EPtot = -10.0763 BOND = 363.7660 ANGLE = 506.1660 DIHED = 470.4585 1-4 NB = 174.8368 1-4 EEL = -890.9446 VDWAALS = -246.9689 EELEC = -419.8173 EHBOND = 0.0000 RESTRAINT = 32.4273 EAMBER (non-restraint) = -42.5036 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.824 Angle = 0.000 Torsion = 8.604 =============================================================================== NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 520.17 PRESS = 0.0 Etot = 976.4202 EKtot = 976.8188 EPtot = -0.3986 BOND = 394.2701 ANGLE = 521.5382 DIHED = 464.2299 1-4 NB = 183.6213 1-4 EEL = -914.3394 VDWAALS = -214.5357 EELEC = -472.2823 EHBOND = 0.0000 RESTRAINT = 37.0994 EAMBER (non-restraint) = -37.4980 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.395 Angle = 0.000 Torsion = 10.705 =============================================================================== NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 545.33 PRESS = 0.0 Etot = 961.5529 EKtot = 1024.0711 EPtot = -62.5181 BOND = 381.3049 ANGLE = 515.3304 DIHED = 435.1778 1-4 NB = 188.9500 1-4 EEL = -909.9338 VDWAALS = -254.4663 EELEC = -449.9479 EHBOND = 0.0000 RESTRAINT = 31.0668 EAMBER (non-restraint) = -93.5849 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.406 Angle = 0.000 Torsion = 9.661 =============================================================================== NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 518.60 PRESS = 0.0 Etot = 940.8625 EKtot = 973.8801 EPtot = -33.0175 BOND = 367.5444 ANGLE = 526.3145 DIHED = 461.4535 1-4 NB = 179.6406 1-4 EEL = -927.2140 VDWAALS = -241.9304 EELEC = -434.6032 EHBOND = 0.0000 RESTRAINT = 35.7772 EAMBER (non-restraint) = -68.7947 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.993 Angle = 0.000 Torsion = 11.784 =============================================================================== NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 546.46 PRESS = 0.0 Etot = 953.3560 EKtot = 1026.1988 EPtot = -72.8427 BOND = 348.6557 ANGLE = 464.4451 DIHED = 450.7122 1-4 NB = 178.5135 1-4 EEL = -903.0657 VDWAALS = -228.1282 EELEC = -426.0236 EHBOND = 0.0000 RESTRAINT = 42.0483 EAMBER (non-restraint) = -114.8910 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.780 Angle = 0.000 Torsion = 10.268 =============================================================================== 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) = 528.38 PRESS = 0.0 Etot = 923.3841 EKtot = 992.2464 EPtot = -68.8623 BOND = 350.1013 ANGLE = 500.3070 DIHED = 462.1458 1-4 NB = 176.9812 1-4 EEL = -919.6255 VDWAALS = -246.2057 EELEC = -422.6889 EHBOND = 0.0000 RESTRAINT = 30.1225 EAMBER (non-restraint) = -98.9847 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.416 Angle = 0.000 Torsion = 9.706 =============================================================================== NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 501.87 PRESS = 0.0 Etot = 901.2023 EKtot = 942.4591 EPtot = -41.2569 BOND = 380.6211 ANGLE = 484.3264 DIHED = 472.3183 1-4 NB = 188.6870 1-4 EEL = -925.0488 VDWAALS = -249.4106 EELEC = -418.7051 EHBOND = 0.0000 RESTRAINT = 25.9548 EAMBER (non-restraint) = -67.2116 ------------------------------------------------------------------------------ NMR restraints: Bond = 17.589 Angle = 0.000 Torsion = 8.366 =============================================================================== NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 516.14 PRESS = 0.0 Etot = 889.2340 EKtot = 969.2644 EPtot = -80.0304 BOND = 340.7225 ANGLE = 494.1178 DIHED = 432.2124 1-4 NB = 194.6388 1-4 EEL = -896.4701 VDWAALS = -247.4853 EELEC = -434.8711 EHBOND = 0.0000 RESTRAINT = 37.1045 EAMBER (non-restraint) = -117.1349 ------------------------------------------------------------------------------ NMR restraints: Bond = 28.074 Angle = 0.000 Torsion = 9.030 =============================================================================== NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 491.35 PRESS = 0.0 Etot = 855.5903 EKtot = 922.7019 EPtot = -67.1117 BOND = 331.9341 ANGLE = 517.4075 DIHED = 450.0916 1-4 NB = 188.7549 1-4 EEL = -946.8086 VDWAALS = -255.4074 EELEC = -379.1099 EHBOND = 0.0000 RESTRAINT = 26.0262 EAMBER (non-restraint) = -93.1379 ------------------------------------------------------------------------------ NMR restraints: Bond = 16.838 Angle = 0.000 Torsion = 9.188 =============================================================================== NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 511.11 PRESS = 0.0 Etot = 823.8569 EKtot = 959.8206 EPtot = -135.9636 BOND = 315.9808 ANGLE = 487.4395 DIHED = 425.5781 1-4 NB = 175.8724 1-4 EEL = -899.3081 VDWAALS = -274.8237 EELEC = -412.4720 EHBOND = 0.0000 RESTRAINT = 45.7695 EAMBER (non-restraint) = -181.7331 ------------------------------------------------------------------------------ NMR restraints: Bond = 36.698 Angle = 0.000 Torsion = 9.072 =============================================================================== 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) = 497.97 PRESS = 0.0 Etot = 835.7123 EKtot = 935.1346 EPtot = -99.4223 BOND = 359.9265 ANGLE = 491.5833 DIHED = 415.7723 1-4 NB = 184.5218 1-4 EEL = -903.2661 VDWAALS = -240.1986 EELEC = -434.8426 EHBOND = 0.0000 RESTRAINT = 27.0811 EAMBER (non-restraint) = -126.5034 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.577 Angle = 0.000 Torsion = 7.504 =============================================================================== NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 479.01 PRESS = 0.0 Etot = 766.7943 EKtot = 899.5344 EPtot = -132.7401 BOND = 339.5237 ANGLE = 463.2190 DIHED = 439.2905 1-4 NB = 177.6918 1-4 EEL = -909.8704 VDWAALS = -254.3738 EELEC = -430.1631 EHBOND = 0.0000 RESTRAINT = 41.9422 EAMBER (non-restraint) = -174.6823 ------------------------------------------------------------------------------ NMR restraints: Bond = 32.152 Angle = 0.000 Torsion = 9.790 =============================================================================== NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 460.58 PRESS = 0.0 Etot = 783.8895 EKtot = 864.9217 EPtot = -81.0322 BOND = 339.4821 ANGLE = 523.0338 DIHED = 437.3063 1-4 NB = 184.4157 1-4 EEL = -920.9174 VDWAALS = -256.6397 EELEC = -417.5041 EHBOND = 0.0000 RESTRAINT = 29.7912 EAMBER (non-restraint) = -110.8234 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.495 Angle = 0.000 Torsion = 9.296 =============================================================================== NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 467.93 PRESS = 0.0 Etot = 761.9023 EKtot = 878.7147 EPtot = -116.8124 BOND = 330.6624 ANGLE = 461.4684 DIHED = 437.7888 1-4 NB = 183.7937 1-4 EEL = -893.2072 VDWAALS = -262.3505 EELEC = -413.0664 EHBOND = 0.0000 RESTRAINT = 38.0983 EAMBER (non-restraint) = -154.9107 ------------------------------------------------------------------------------ NMR restraints: Bond = 28.767 Angle = 0.000 Torsion = 9.331 =============================================================================== NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 471.74 PRESS = 0.0 Etot = 750.3358 EKtot = 885.8695 EPtot = -135.5337 BOND = 333.7057 ANGLE = 475.7549 DIHED = 441.8689 1-4 NB = 177.8625 1-4 EEL = -923.9002 VDWAALS = -250.4978 EELEC = -424.5788 EHBOND = 0.0000 RESTRAINT = 34.2510 EAMBER (non-restraint) = -169.7847 ------------------------------------------------------------------------------ NMR restraints: Bond = 24.796 Angle = 0.000 Torsion = 9.455 =============================================================================== 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) = 468.44 PRESS = 0.0 Etot = 747.1562 EKtot = 879.6852 EPtot = -132.5291 BOND = 297.0122 ANGLE = 458.5809 DIHED = 440.7417 1-4 NB = 193.9669 1-4 EEL = -883.0426 VDWAALS = -255.4208 EELEC = -417.4255 EHBOND = 0.0000 RESTRAINT = 33.0581 EAMBER (non-restraint) = -165.5872 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.450 Angle = 0.000 Torsion = 9.608 =============================================================================== NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 439.81 PRESS = 0.0 Etot = 719.5134 EKtot = 825.9250 EPtot = -106.4116 BOND = 336.8947 ANGLE = 482.2565 DIHED = 424.4928 1-4 NB = 183.5577 1-4 EEL = -907.0802 VDWAALS = -253.8151 EELEC = -412.5877 EHBOND = 0.0000 RESTRAINT = 39.8697 EAMBER (non-restraint) = -146.2813 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.661 Angle = 0.000 Torsion = 9.209 =============================================================================== NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 448.63 PRESS = 0.0 Etot = 699.2536 EKtot = 842.4759 EPtot = -143.2224 BOND = 301.2797 ANGLE = 443.1185 DIHED = 424.2936 1-4 NB = 187.1882 1-4 EEL = -883.2052 VDWAALS = -248.6103 EELEC = -405.7271 EHBOND = 0.0000 RESTRAINT = 38.4403 EAMBER (non-restraint) = -181.6626 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.743 Angle = 0.000 Torsion = 10.698 =============================================================================== NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 453.33 PRESS = 0.0 Etot = 676.3879 EKtot = 851.3063 EPtot = -174.9184 BOND = 325.0754 ANGLE = 446.4293 DIHED = 446.4211 1-4 NB = 181.0083 1-4 EEL = -925.4549 VDWAALS = -221.8884 EELEC = -455.3486 EHBOND = 0.0000 RESTRAINT = 28.8393 EAMBER (non-restraint) = -203.7577 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.491 Angle = 0.000 Torsion = 9.348 =============================================================================== NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 424.59 PRESS = 0.0 Etot = 675.3709 EKtot = 797.3299 EPtot = -121.9590 BOND = 312.4736 ANGLE = 442.6813 DIHED = 434.5849 1-4 NB = 177.2115 1-4 EEL = -892.8915 VDWAALS = -260.9413 EELEC = -372.0820 EHBOND = 0.0000 RESTRAINT = 37.0045 EAMBER (non-restraint) = -158.9635 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.259 Angle = 0.000 Torsion = 10.745 =============================================================================== 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) = 428.17 PRESS = 0.0 Etot = 622.3435 EKtot = 804.0556 EPtot = -181.7121 BOND = 322.5800 ANGLE = 441.6644 DIHED = 436.4478 1-4 NB = 183.6142 1-4 EEL = -906.7436 VDWAALS = -236.1576 EELEC = -453.9856 EHBOND = 0.0000 RESTRAINT = 30.8681 EAMBER (non-restraint) = -212.5802 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.570 Angle = 0.000 Torsion = 10.298 =============================================================================== NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 424.53 PRESS = 0.0 Etot = 591.7529 EKtot = 797.2147 EPtot = -205.4618 BOND = 304.6428 ANGLE = 453.1159 DIHED = 427.1784 1-4 NB = 181.0707 1-4 EEL = -887.4762 VDWAALS = -252.6571 EELEC = -461.7783 EHBOND = 0.0000 RESTRAINT = 30.4420 EAMBER (non-restraint) = -235.9038 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.307 Angle = 0.000 Torsion = 10.135 =============================================================================== NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 423.33 PRESS = 0.0 Etot = 580.1291 EKtot = 794.9709 EPtot = -214.8419 BOND = 316.5236 ANGLE = 440.0278 DIHED = 427.7664 1-4 NB = 189.1049 1-4 EEL = -918.4808 VDWAALS = -229.2203 EELEC = -470.2157 EHBOND = 0.0000 RESTRAINT = 29.6523 EAMBER (non-restraint) = -244.4941 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.920 Angle = 0.000 Torsion = 9.732 =============================================================================== NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 412.25 PRESS = 0.0 Etot = 569.7054 EKtot = 774.1632 EPtot = -204.4578 BOND = 313.2870 ANGLE = 439.9953 DIHED = 420.1703 1-4 NB = 185.5143 1-4 EEL = -910.3921 VDWAALS = -231.4208 EELEC = -453.6780 EHBOND = 0.0000 RESTRAINT = 32.0661 EAMBER (non-restraint) = -236.5239 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.578 Angle = 0.000 Torsion = 10.488 =============================================================================== NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 411.71 PRESS = 0.0 Etot = 565.6822 EKtot = 773.1577 EPtot = -207.4755 BOND = 324.2780 ANGLE = 426.6965 DIHED = 418.4453 1-4 NB = 166.1902 1-4 EEL = -904.9275 VDWAALS = -247.3899 EELEC = -418.8075 EHBOND = 0.0000 RESTRAINT = 28.0394 EAMBER (non-restraint) = -235.5149 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.880 Angle = 0.000 Torsion = 9.159 =============================================================================== 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) = 413.08 PRESS = 0.0 Etot = 533.3854 EKtot = 775.7164 EPtot = -242.3309 BOND = 293.8169 ANGLE = 446.1055 DIHED = 418.1533 1-4 NB = 181.7405 1-4 EEL = -917.1314 VDWAALS = -249.5022 EELEC = -441.5196 EHBOND = 0.0000 RESTRAINT = 26.0060 EAMBER (non-restraint) = -268.3370 ------------------------------------------------------------------------------ NMR restraints: Bond = 16.547 Angle = 0.000 Torsion = 9.459 =============================================================================== NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 409.18 PRESS = 0.0 Etot = 484.5485 EKtot = 768.3899 EPtot = -283.8414 BOND = 280.8746 ANGLE = 412.7310 DIHED = 416.4567 1-4 NB = 183.0092 1-4 EEL = -924.9107 VDWAALS = -247.5552 EELEC = -437.9379 EHBOND = 0.0000 RESTRAINT = 33.4908 EAMBER (non-restraint) = -317.3322 ------------------------------------------------------------------------------ NMR restraints: Bond = 24.837 Angle = 0.000 Torsion = 8.654 =============================================================================== NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 398.42 PRESS = 0.0 Etot = 473.6836 EKtot = 748.1942 EPtot = -274.5106 BOND = 289.9128 ANGLE = 431.4647 DIHED = 413.4291 1-4 NB = 171.0328 1-4 EEL = -907.9033 VDWAALS = -274.0541 EELEC = -429.8338 EHBOND = 0.0000 RESTRAINT = 31.4412 EAMBER (non-restraint) = -305.9518 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.307 Angle = 0.000 Torsion = 11.134 =============================================================================== NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 403.73 PRESS = 0.0 Etot = 436.5410 EKtot = 758.1570 EPtot = -321.6161 BOND = 290.1209 ANGLE = 388.5346 DIHED = 395.6268 1-4 NB = 187.8467 1-4 EEL = -914.3348 VDWAALS = -264.9697 EELEC = -440.9906 EHBOND = 0.0000 RESTRAINT = 36.5501 EAMBER (non-restraint) = -358.1661 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.201 Angle = 0.000 Torsion = 9.349 =============================================================================== NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 390.97 PRESS = 0.0 Etot = 428.8644 EKtot = 734.2078 EPtot = -305.3434 BOND = 302.6382 ANGLE = 376.8674 DIHED = 402.5916 1-4 NB = 169.2207 1-4 EEL = -908.1776 VDWAALS = -252.8744 EELEC = -426.5858 EHBOND = 0.0000 RESTRAINT = 30.9766 EAMBER (non-restraint) = -336.3199 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.222 Angle = 0.000 Torsion = 9.755 =============================================================================== 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) = 398.89 PRESS = 0.0 Etot = 422.4708 EKtot = 749.0661 EPtot = -326.5953 BOND = 293.6269 ANGLE = 378.2411 DIHED = 395.4434 1-4 NB = 172.6822 1-4 EEL = -929.8869 VDWAALS = -269.1085 EELEC = -397.8582 EHBOND = 0.0000 RESTRAINT = 30.2646 EAMBER (non-restraint) = -356.8599 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.847 Angle = 0.000 Torsion = 9.417 =============================================================================== NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 370.92 PRESS = 0.0 Etot = 405.0471 EKtot = 696.5417 EPtot = -291.4946 BOND = 286.2160 ANGLE = 402.4191 DIHED = 406.6231 1-4 NB = 180.4099 1-4 EEL = -912.8606 VDWAALS = -264.3193 EELEC = -413.4302 EHBOND = 0.0000 RESTRAINT = 23.4473 EAMBER (non-restraint) = -314.9419 ------------------------------------------------------------------------------ NMR restraints: Bond = 14.909 Angle = 0.000 Torsion = 8.539 =============================================================================== NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 376.97 PRESS = 0.0 Etot = 378.7221 EKtot = 707.9014 EPtot = -329.1793 BOND = 271.6884 ANGLE = 397.0106 DIHED = 393.9650 1-4 NB = 172.8385 1-4 EEL = -924.7192 VDWAALS = -246.1893 EELEC = -418.1348 EHBOND = 0.0000 RESTRAINT = 24.3614 EAMBER (non-restraint) = -353.5407 ------------------------------------------------------------------------------ NMR restraints: Bond = 15.541 Angle = 0.000 Torsion = 8.821 =============================================================================== NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 365.69 PRESS = 0.0 Etot = 363.5603 EKtot = 686.7307 EPtot = -323.1705 BOND = 265.3897 ANGLE = 399.9434 DIHED = 383.8565 1-4 NB = 186.5692 1-4 EEL = -913.9131 VDWAALS = -254.2777 EELEC = -424.5469 EHBOND = 0.0000 RESTRAINT = 33.8085 EAMBER (non-restraint) = -356.9789 ------------------------------------------------------------------------------ NMR restraints: Bond = 24.075 Angle = 0.000 Torsion = 9.733 =============================================================================== NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 373.54 PRESS = 0.0 Etot = 348.0165 EKtot = 701.4656 EPtot = -353.4491 BOND = 278.8494 ANGLE = 359.2720 DIHED = 385.8985 1-4 NB = 164.6042 1-4 EEL = -904.7181 VDWAALS = -268.0722 EELEC = -402.8906 EHBOND = 0.0000 RESTRAINT = 33.6077 EAMBER (non-restraint) = -387.0568 ------------------------------------------------------------------------------ NMR restraints: Bond = 23.196 Angle = 0.000 Torsion = 10.411 =============================================================================== 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) = 351.50 PRESS = 0.0 Etot = 302.6344 EKtot = 660.0891 EPtot = -357.4547 BOND = 245.4926 ANGLE = 387.9240 DIHED = 390.5207 1-4 NB = 171.6289 1-4 EEL = -905.2030 VDWAALS = -252.6812 EELEC = -426.3468 EHBOND = 0.0000 RESTRAINT = 31.2100 EAMBER (non-restraint) = -388.6647 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.502 Angle = 0.000 Torsion = 8.708 =============================================================================== NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 328.40 PRESS = 0.0 Etot = 163.8565 EKtot = 616.6924 EPtot = -452.8359 BOND = 214.9674 ANGLE = 361.1242 DIHED = 400.1207 1-4 NB = 180.3071 1-4 EEL = -919.3357 VDWAALS = -272.2381 EELEC = -448.2074 EHBOND = 0.0000 RESTRAINT = 30.4258 EAMBER (non-restraint) = -483.2617 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.184 Angle = 0.000 Torsion = 9.242 =============================================================================== NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 284.00 PRESS = 0.0 Etot = 48.9974 EKtot = 533.3159 EPtot = -484.3185 BOND = 211.3504 ANGLE = 315.9107 DIHED = 392.4025 1-4 NB = 168.2982 1-4 EEL = -884.7605 VDWAALS = -268.0882 EELEC = -444.9221 EHBOND = 0.0000 RESTRAINT = 25.4906 EAMBER (non-restraint) = -509.8092 ------------------------------------------------------------------------------ NMR restraints: Bond = 17.007 Angle = 0.000 Torsion = 8.484 =============================================================================== NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 272.09 PRESS = 0.0 Etot = -43.0749 EKtot = 510.9632 EPtot = -554.0380 BOND = 194.9137 ANGLE = 302.6399 DIHED = 378.9220 1-4 NB = 166.1072 1-4 EEL = -915.0649 VDWAALS = -259.1213 EELEC = -447.9896 EHBOND = 0.0000 RESTRAINT = 25.5549 EAMBER (non-restraint) = -579.5929 ------------------------------------------------------------------------------ NMR restraints: Bond = 16.665 Angle = 0.000 Torsion = 8.890 =============================================================================== NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 231.23 PRESS = 0.0 Etot = -128.4076 EKtot = 434.2194 EPtot = -562.6270 BOND = 176.5581 ANGLE = 284.6639 DIHED = 383.3158 1-4 NB = 171.3333 1-4 EEL = -901.6151 VDWAALS = -259.4334 EELEC = -438.9999 EHBOND = 0.0000 RESTRAINT = 21.5502 EAMBER (non-restraint) = -584.1772 ------------------------------------------------------------------------------ NMR restraints: Bond = 12.475 Angle = 0.000 Torsion = 9.075 =============================================================================== 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) = 207.22 PRESS = 0.0 Etot = -215.7858 EKtot = 389.1408 EPtot = -604.9267 BOND = 166.6641 ANGLE = 286.1909 DIHED = 376.9336 1-4 NB = 165.5662 1-4 EEL = -911.4117 VDWAALS = -261.9882 EELEC = -450.4584 EHBOND = 0.0000 RESTRAINT = 23.5768 EAMBER (non-restraint) = -628.5035 ------------------------------------------------------------------------------ NMR restraints: Bond = 13.624 Angle = 0.000 Torsion = 9.952 =============================================================================== NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 73.63 PRESS = 0.0 Etot = -745.6630 EKtot = 138.2711 EPtot = -883.9341 BOND = 86.7257 ANGLE = 164.1336 DIHED = 339.1380 1-4 NB = 161.7971 1-4 EEL = -897.6825 VDWAALS = -278.8667 EELEC = -473.2959 EHBOND = 0.0000 RESTRAINT = 14.1167 EAMBER (non-restraint) = -898.0508 ------------------------------------------------------------------------------ NMR restraints: Bond = 4.903 Angle = 0.000 Torsion = 9.213 =============================================================================== NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 25.57 PRESS = 0.0 Etot = -928.0451 EKtot = 48.0266 EPtot = -976.0717 BOND = 41.8941 ANGLE = 121.3596 DIHED = 329.4290 1-4 NB = 157.6864 1-4 EEL = -891.6545 VDWAALS = -272.7542 EELEC = -477.2241 EHBOND = 0.0000 RESTRAINT = 15.1920 EAMBER (non-restraint) = -991.2637 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.796 Angle = 0.000 Torsion = 9.396 =============================================================================== NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 7.02 PRESS = 0.0 Etot = -994.3954 EKtot = 13.1914 EPtot = -1007.5869 BOND = 33.8288 ANGLE = 106.2678 DIHED = 325.3574 1-4 NB = 156.4162 1-4 EEL = -892.5523 VDWAALS = -275.9417 EELEC = -476.5847 EHBOND = 0.0000 RESTRAINT = 15.6216 EAMBER (non-restraint) = -1023.2085 ------------------------------------------------------------------------------ NMR restraints: Bond = 6.134 Angle = 0.000 Torsion = 9.487 =============================================================================== NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 2.95 PRESS = 0.0 Etot = -1004.0564 EKtot = 5.5447 EPtot = -1009.6011 BOND = 31.0118 ANGLE = 105.1562 DIHED = 323.8509 1-4 NB = 156.0995 1-4 EEL = -891.6790 VDWAALS = -277.4001 EELEC = -471.1584 EHBOND = 0.0000 RESTRAINT = 14.5180 EAMBER (non-restraint) = -1024.1190 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.186 Angle = 0.000 Torsion = 9.332 =============================================================================== 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) = 1.90 PRESS = 0.0 Etot = -1016.9137 EKtot = 3.5744 EPtot = -1020.4881 BOND = 29.8826 ANGLE = 105.4993 DIHED = 322.8096 1-4 NB = 155.5082 1-4 EEL = -891.9137 VDWAALS = -277.3620 EELEC = -479.7107 EHBOND = 0.0000 RESTRAINT = 14.7987 EAMBER (non-restraint) = -1035.2868 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.561 Angle = 0.000 Torsion = 9.238 =============================================================================== 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) = 477.95 PRESS = 0.0 Etot = 782.7304 EKtot = 897.5430 EPtot = -114.8126 BOND = 292.9235 ANGLE = 458.3097 DIHED = 450.0662 1-4 NB = 183.2796 1-4 EEL = -909.6808 VDWAALS = -240.8384 EELEC = -390.2111 EHBOND = 0.0000 RESTRAINT = 41.3387 EAMBER (non-restraint) = -156.1513 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.561 Angle = 0.000 Torsion = 9.238 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 141.94 PRESS = 0.0 Etot = 545.2699 EKtot = 266.5520 EPtot = 282.7812 BOND = 94.2852 ANGLE = 111.1550 DIHED = 48.8800 1-4 NB = 11.4489 1-4 EEL = 15.3117 VDWAALS = 22.8520 EELEC = 53.1734 EHBOND = 0.0000 RESTRAINT = 16.5186 EAMBER (non-restraint) = 266.2626 ------------------------------------------------------------------------------ NMR restraints on final step: ------------------------------------------------------------------------------ Final Restraint Analysis for coords: gcg_a.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: 3.746 4.600 0.000 0.000 d 0: 0 H2'2 DG5 1 -- H2'1 DC 2: 4.264 6.000 0.000 0.000 d 0: 0 H3' DG5 1 -- H2'1 DG5 1: 2.363 2.900 0.000 0.000 d 0: 0 H3' DG5 1 -- H2'2 DG5 1: 2.735 3.200 0.000 0.000 d 0: 0 H3' DG5 1 -- H4' DG5 1: 2.845 3.300 0.000 0.000 d 0: 0 H4' DG5 1 -- H2'2 DG5 1: 3.964 4.100 0.000 0.000 d 0: 0 H8 DG5 1 -- H5 DC 2: 4.238 6.000 0.000 0.000 d 0: 0 H1' DC 2 -- H2'1 DC 2: 3.031 3.400 0.000 0.000 d 0: 0 H1' DC 2 -- H2'2 DC 2: 2.374 2.900 0.000 0.000 d 0: 0 H1' DC 2 -- H3' DC 2: 3.908 4.200 0.000 0.000 d 0: 0 H1' DC 2 -- H4' DC 2: 3.221 3.300 0.000 0.000 d 0: 0 H1' DC 2 -- H3' DG 3: 5.677 6.000 0.000 0.000 d 0: 0 H1' DC 2 -- H4' DG 3: 4.381 6.000 0.000 0.000 d 0: 0 H2'2 DC 2 -- H2'1 DC 2: 1.781 1.800 0.019 0.000 d 0: 0 H3' DC 2 -- H2'1 DC 2: 2.175 2.900 0.000 0.000 d 0: 0 H3' DC 2 -- H4' DC 2: 2.794 3.100 0.000 0.000 d 0: 0 H4' DC 2 -- H2'2 DG5 1: 5.496 6.000 0.000 0.000 d 0: 0 H4' DC 2 -- H2'1 DC 2: 3.755 3.600 0.155 0.770 d 0: 0 H5 DC 2 -- H2'1 DG5 1: 3.240 3.900 0.000 0.000 d 0: 0 H5 DC 2 -- H2'2 DG5 1: 2.652 3.700 0.000 0.000 d 0: 0 H5 DC 2 -- H2'1 DC 2: 4.332 4.800 0.000 0.000 d 0: 0 H6 DC 2 -- H1' DG5 1: 3.559 3.800 0.000 0.000 d 0: 0 H6 DC 2 -- H2'1 DG5 1: 4.007 4.000 0.007 0.002 d 0: 0 H6 DC 2 -- H2'2 DG5 1: 2.344 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: 2.167 2.400 0.000 0.000 d 0: 0 H6 DC 2 -- H2'2 DC 2: 3.685 6.000 0.000 0.000 d 0: 0 H6 DC 2 -- H3' DC 2: 3.630 3.500 0.130 0.540 d 0: 0 H6 DC 2 -- H4' DC 2: 4.224 4.200 0.024 0.019 d 0: 0 H6 DC 2 -- H5 DC 2: 2.504 2.900 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DC 2: 5.979 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DG 3: 3.055 3.200 0.000 0.000 d 0: 0 H1' DG 3 -- H2'2 DG 3: 2.440 2.700 0.000 0.000 d 0: 0 H1' DG 3 -- H3' DG 3: 3.620 4.300 0.000 0.000 d 0: 0 H1' DG 3 -- H4' DG 3: 2.727 3.500 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DT 4: 5.783 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- H4' DT 4: 5.422 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- *H73 DT 4: 4.517 7.210 0.000 0.000 d 0: 0 H2'1 DG 3 -- *H73 DT 4: 3.611 4.560 0.000 0.000 d 0: 0 H2'2 DG 3 -- H2'1 DT 4: 4.805 5.500 0.000 0.000 d 0: 0 H2'2 DG 3 -- *H73 DT 4: 2.766 4.560 0.000 0.000 d 0: 0 H3' DG 3 -- H2'2 DC 2: 4.365 6.000 0.000 0.000 d 0: 0 H3' DG 3 -- H2'1 DG 3: 2.416 2.900 0.000 0.000 d 0: 0 H3' DG 3 -- H4' DG 3: 2.856 4.100 0.000 0.000 d 0: 0 H3' DG 3 -- *H73 DT 4: 5.301 7.210 0.000 0.000 d 0: 0 H4' DG 3 -- H2'2 DC 2: 4.414 6.000 0.000 0.000 d 0: 0 H4' DG 3 -- H2'1 DG 3: 3.762 4.600 0.000 0.000 d 0: 0 H4' DG 3 -- H2'2 DG 3: 3.944 3.900 0.044 0.063 d 0: 0 H8 DG 3 -- H1' DC 2: 3.747 4.000 0.000 0.000 d 0: 0 H8 DG 3 -- H2'1 DC 2: 2.740 3.600 0.000 0.000 d 0: 0 H8 DG 3 -- H2'2 DC 2: 2.311 3.300 0.000 0.000 d 0: 0 H8 DG 3 -- H3' DC 2: 4.571 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H4' DC 2: 5.977 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H1' DG 3: 3.922 4.200 0.000 0.000 d 0: 0 H8 DG 3 -- H2'1 DG 3: 2.612 2.700 0.000 0.000 d 0: 0 H8 DG 3 -- H2'2 DG 3: 3.722 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H3' DG 3: 4.901 4.900 0.001 0.000 d 0: 0 H8 DG 3 -- H4' DG 3: 5.182 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- *H73 DT 4: 3.747 4.680 0.000 0.000 d 0: 0 H1' DT 4 -- H2'1 DT 4: 3.026 4.500 0.000 0.000 d 0: 0 H1' DT 4 -- H2'2 DT 4: 2.330 2.900 0.000 0.000 d 0: 0 H1' DT 4 -- H3' DT 4: 3.867 5.600 0.000 0.000 d 0: 0 H1' DT 4 -- H4' DT 4: 2.814 3.500 0.000 0.000 d 0: 0 H1' DT 4 -- H2'1 DT 5: 5.794 6.000 0.000 0.000 d 0: 0 H1' DT 4 -- H3' DT 5: 6.024 6.000 0.024 0.019 d 0: 0 H1' DT 4 -- *H73 DT 5: 5.140 7.210 0.000 0.000 d 0: 0 H2'1 DT 4 -- *H73 DT 4: 4.773 7.210 0.000 0.000 d 0: 0 H2'2 DT 4 -- H2'2 DT 5: 5.521 6.000 0.000 0.000 d 0: 0 H2'2 DT 4 -- *H73 DT 5: 3.183 5.040 0.000 0.000 d 0: 0 H3' DT 4 -- H2'1 DT 4: 2.210 2.800 0.000 0.000 d 0: 0 H3' DT 4 -- H2'2 DT 4: 2.824 3.200 0.000 0.000 d 0: 0 H3' DT 4 -- H4' DT 4: 2.944 3.200 0.000 0.000 d 0: 0 H3' DT 4 -- *H73 DT 5: 4.326 5.520 0.000 0.000 d 0: 0 H4' DT 4 -- H2'1 DT 4: 3.843 3.800 0.043 0.059 d 0: 0 H4' DT 4 -- H2'2 DT 4: 3.680 3.800 0.000 0.000 d 0: 0 H6 DT 4 -- H1' DG 3: 3.637 3.700 0.000 0.000 d 0: 0 H6 DT 4 -- H2'1 DG 3: 4.222 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H2'2 DG 3: 2.453 2.900 0.000 0.000 d 0: 0 H6 DT 4 -- H3' DG 3: 4.719 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H4' DG 3: 5.665 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H1' DT 4: 3.706 3.900 0.000 0.000 d 0: 0 H6 DT 4 -- H2'1 DT 4: 2.481 2.600 0.000 0.000 d 0: 0 H6 DT 4 -- H2'2 DT 4: 3.913 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H3' DT 4: 3.829 3.800 0.029 0.027 d 0: 0 H6 DT 4 -- H4' DT 4: 4.488 5.700 0.000 0.000 d 0: 0 H6 DT 4 -- *H73 DT 4: 2.737 3.960 0.000 0.000 d 0: 0 H6 DT 4 -- *H73 DT 5: 4.013 4.560 0.000 0.000 d 0: 0 H1' DT 5 -- H2'1 DT 5: 3.052 4.300 0.000 0.000 d 0: 0 H1' DT 5 -- H2'2 DT 5: 2.347 2.700 0.000 0.000 d 0: 0 H1' DT 5 -- H3' DT 5: 3.928 4.000 0.000 0.000 d 0: 0 H1' DT 5 -- H4' DT 5: 3.007 3.000 0.007 0.001 d 0: 0 H1' DT 5 -- H2'1 DA 6: 5.855 6.000 0.000 0.000 d 0: 0 H1' DT 5 -- H3' DA 6: 5.714 6.000 0.000 0.000 d 0: 0 H1' DT 5 -- H4' DA 6: 4.737 6.000 0.000 0.000 d 0: 0 H2'2 DT 5 -- H2'1 DT 5: 1.774 1.800 0.026 0.000 d 0: 0 H3' DT 5 -- H2'2 DT 5: 2.819 3.100 0.000 0.000 d 0: 0 H3' DT 5 -- H4' DT 5: 2.875 6.000 0.000 0.000 d 0: 0 H4' DT 5 -- H2'2 DT 5: 3.764 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H1' DT 4: 4.030 4.300 0.000 0.000 d 0: 0 H6 DT 5 -- H2'1 DT 4: 3.360 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H2'2 DT 4: 2.148 2.900 0.000 0.000 d 0: 0 H6 DT 5 -- H4' DT 4: 5.754 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H1' DT 5: 3.636 4.000 0.000 0.000 d 0: 0 H6 DT 5 -- H2'1 DT 5: 2.264 2.700 0.000 0.000 d 0: 0 H6 DT 5 -- H2'2 DT 5: 3.728 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H3' DT 5: 3.578 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H4' DT 5: 4.228 4.100 0.128 0.525 d 0: 0 H6 DT 5 -- *H73 DT 5: 2.772 3.960 0.000 0.000 d 0: 0 H1' DA 6 -- H2'2 DA 6: 2.266 2.700 0.000 0.000 d 0: 0 H1' DA 6 -- H3' DA 6: 3.913 4.100 0.000 0.000 d 0: 0 H1' DA 6 -- H4' DA 6: 2.691 3.400 0.000 0.000 d 0: 0 H3' DA 6 -- H2'1 DT 5: 5.238 6.000 0.000 0.000 d 0: 0 H3' DA 6 -- H2'2 DT 5: 3.881 6.000 0.000 0.000 d 0: 0 H3' DA 6 -- H2'1 DA 6: 2.257 2.800 0.000 0.000 d 0: 0 H3' DA 6 -- H2'2 DA 6: 2.926 3.000 0.000 0.000 d 0: 0 H3' DA 6 -- H4' DA 6: 2.993 3.100 0.000 0.000 d 0: 0 H4' DA 6 -- H2'2 DT 5: 4.188 4.500 0.000 0.000 d 0: 0 H4' DA 6 -- H2'1 DA 6: 3.848 6.500 0.000 0.000 d 0: 0 H8 DA 6 -- H1' DT 5: 3.960 4.700 0.000 0.000 d 0: 0 H8 DA 6 -- H2'1 DT 5: 2.590 4.200 0.000 0.000 d 0: 0 H8 DA 6 -- H2'2 DT 5: 2.288 3.700 0.000 0.000 d 0: 0 H8 DA 6 -- H3' DT 5: 4.470 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H4' DT 5: 5.918 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H1' DA 6: 3.883 5.000 0.000 0.000 d 0: 0 H8 DA 6 -- H2'1 DA 6: 2.814 2.800 0.014 0.007 d 0: 0 H8 DA 6 -- H2'2 DA 6: 4.243 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H3' DA 6: 3.767 5.800 0.000 0.000 d 0: 0 H8 DA 6 -- H4' DA 6: 4.767 6.000 0.000 0.000 d 0: 0 H1' DA 7 -- H2'1 DA 7: 3.036 3.500 0.000 0.000 d 0: 0 H1' DA 7 -- H3' DA 7: 3.900 5.200 0.000 0.000 d 0: 0 H1' DA 7 -- H4' DA 7: 3.389 3.400 0.000 0.000 d 0: 0 H1' DA 7 -- H2'1 DC 8: 5.068 6.000 0.000 0.000 d 0: 0 H1' DA 7 -- H4' DC 8: 3.968 4.000 0.000 0.000 d 0: 0 H2 DA 7 -- H2 DA 6: 3.629 4.200 0.000 0.000 d 0: 0 H2 DA 7 -- H1' DC 8: 4.030 4.600 0.000 0.000 d 0: 0 H2'2 DA 7 -- H2'1 DC 8: 3.969 4.300 0.000 0.000 d 0: 0 H2'2 DA 7 -- H2'2 DC 8: 5.354 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: 2.726 2.900 0.000 0.000 d 0: 0 H3' DA 7 -- H4' DA 7: 2.749 2.900 0.000 0.000 d 0: 0 H4' DA 7 -- H2'2 DA 6: 4.561 6.000 0.000 0.000 d 0: 0 H4' DA 7 -- H2'1 DA 7: 3.842 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H1' DA 6: 4.584 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H2'1 DA 6: 2.918 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H2'2 DA 6: 2.441 3.300 0.000 0.000 d 0: 0 H8 DA 7 -- H4' DA 6: 5.595 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H1' DA 7: 3.923 4.700 0.000 0.000 d 0: 0 H8 DA 7 -- H2'1 DA 7: 2.320 2.800 0.000 0.000 d 0: 0 H8 DA 7 -- H2'2 DA 7: 3.783 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: 4.871 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H5 DC 8: 3.374 4.000 0.000 0.000 d 0: 0 H1' DC 8 -- H2'1 DC 8: 3.047 3.500 0.000 0.000 d 0: 0 H1' DC 8 -- H2'2 DC 8: 2.345 2.800 0.000 0.000 d 0: 0 H1' DC 8 -- H4' DC 8: 2.604 3.200 0.000 0.000 d 0: 0 H1' DC 8 -- H2'1 DG 9: 5.663 6.000 0.000 0.000 d 0: 0 H1' DC 8 -- H4' DG 9: 5.802 6.000 0.000 0.000 d 0: 0 H2'2 DC 8 -- H2'1 DC 8: 1.776 1.800 0.024 0.000 d 0: 0 H3' DC 8 -- H2'1 DA 7: 5.926 6.000 0.000 0.000 d 0: 0 H3' DC 8 -- H2'1 DC 8: 2.264 3.100 0.000 0.000 d 0: 0 H3' DC 8 -- H2'2 DC 8: 2.867 3.500 0.000 0.000 d 0: 0 H4' DC 8 -- H2'1 DC 8: 3.832 3.800 0.032 0.033 d 0: 0 H4' DC 8 -- H2'2 DC 8: 3.552 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'1 DA 7: 3.409 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'2 DA 7: 3.742 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'1 DC 8: 4.595 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H1' DA 7: 3.460 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DA 7: 3.089 4.100 0.000 0.000 d 0: 0 H6 DC 8 -- H2'2 DA 7: 2.137 3.000 0.000 0.000 d 0: 0 H6 DC 8 -- H3' DA 7: 4.734 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H4' DA 7: 6.031 6.000 0.031 0.031 d 0: 0 H6 DC 8 -- H1' DC 8: 3.700 3.900 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DC 8: 2.536 2.800 0.000 0.000 d 0: 0 H6 DC 8 -- H2'2 DC 8: 3.924 3.900 0.024 0.019 d 0: 0 H6 DC 8 -- H3' DC 8: 3.894 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H4' DC 8: 4.554 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H5 DC 8: 2.464 2.800 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DG 9: 5.562 6.000 0.000 0.000 d 0: 0 H1' DG 9 -- H2'2 DG 9: 2.402 2.800 0.000 0.000 d 0: 0 H1' DG 9 -- H3' DG 9: 3.775 3.900 0.000 0.000 d 0: 0 H1' DG 9 -- H4' DG 9: 2.567 3.600 0.000 0.000 d 0: 0 H1' DG 9 -- H3' DC3 10: 3.646 6.000 0.000 0.000 d 0: 0 H1' DG 9 -- H4' DC3 10: 4.858 6.000 0.000 0.000 d 0: 0 H3' DG 9 -- H2'1 DC 8: 4.442 4.400 0.042 0.058 d 0: 0 H3' DG 9 -- H2'2 DC 8: 3.855 6.000 0.000 0.000 d 0: 0 H3' DG 9 -- H2'1 DG 9: 2.175 3.100 0.000 0.000 d 0: 0 H3' DG 9 -- H2'2 DG 9: 2.811 3.200 0.000 0.000 d 0: 0 H3' DG 9 -- H4' DG 9: 2.998 3.200 0.000 0.000 d 0: 0 H4' DG 9 -- H2'2 DC 8: 4.144 6.000 0.000 0.000 d 0: 0 H4' DG 9 -- H2'1 DG 9: 3.841 4.600 0.000 0.000 d 0: 0 H8 DG 9 -- H1' DC 8: 4.378 5.600 0.000 0.000 d 0: 0 H8 DG 9 -- H2'1 DC 8: 2.390 3.800 0.000 0.000 d 0: 0 H8 DG 9 -- H2'2 DC 8: 2.952 3.800 0.000 0.000 d 0: 0 H8 DG 9 -- H3' DC 8: 4.541 6.000 0.000 0.000 d 0: 0 H8 DG 9 -- H4' DC 8: 6.006 6.000 0.006 0.001 d 0: 0 H8 DG 9 -- H1' DG 9: 3.889 5.800 0.000 0.000 d 0: 0 H8 DG 9 -- H2'1 DG 9: 2.309 2.900 0.000 0.000 d 0: 0 H8 DG 9 -- H2'2 DG 9: 3.634 3.600 0.034 0.037 d 0: 0 H8 DG 9 -- H3' DG 9: 4.170 4.600 0.000 0.000 d 0: 0 H8 DG 9 -- H4' DG 9: 5.148 6.000 0.000 0.000 d 0: 0 H8 DG 9 -- H5 DC3 10: 3.514 5.200 0.000 0.000 d 0: 0 H1' DC3 10 -- H3' DC3 10: 3.797 4.900 0.000 0.000 d 0: 0 H1' DC3 10 -- H4' DC3 10: 2.968 3.300 0.000 0.000 d 0: 0 H1' DC3 10 -- *H2'2 DC3 10: 2.469 2.920 0.000 0.000 d 0: 0 H3' DC3 10 -- H2'2 DG 9: 2.767 6.000 0.000 0.000 d 0: 0 H3' DC3 10 -- H4' DC3 10: 3.047 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: 3.631 6.000 0.000 0.000 d 0: 0 H5 DC3 10 -- H2'2 DG 9: 3.269 4.400 0.000 0.000 d 0: 0 H5 DC3 10 -- *H2'2 DC3 10: 5.182 5.840 0.000 0.000 d 0: 0 H6 DC3 10 -- H1' DG 9: 2.874 4.100 0.000 0.000 d 0: 0 H6 DC3 10 -- H2'2 DG 9: 2.265 3.300 0.000 0.000 d 0: 0 H6 DC3 10 -- H3' DG 9: 5.048 6.000 0.000 0.000 d 0: 0 H6 DC3 10 -- H1' DC3 10: 3.728 4.100 0.000 0.000 d 0: 0 H6 DC3 10 -- H3' DC3 10: 2.165 3.500 0.000 0.000 d 0: 0 H6 DC3 10 -- H4' DC3 10: 4.213 4.200 0.013 0.005 d 0: 0 H6 DC3 10 -- H5 DC3 10: 2.468 2.700 0.000 0.000 d 0: 0 H1' DG5 11 -- H3' DG5 11: 3.532 4.600 0.000 0.000 d 0: 0 H2'2 DG5 11 -- H2'1 DC 12: 4.206 6.000 0.000 0.000 d 0: 0 H3' DG5 11 -- H2'1 DG5 11: 2.408 2.900 0.000 0.000 d 0: 0 H3' DG5 11 -- H2'2 DG5 11: 2.698 3.200 0.000 0.000 d 0: 0 H3' DG5 11 -- H4' DG5 11: 2.919 3.300 0.000 0.000 d 0: 0 H4' DG5 11 -- H2'2 DG5 11: 3.931 4.100 0.000 0.000 d 0: 0 H8 DG5 11 -- H5 DC 12: 4.234 6.000 0.000 0.000 d 0: 0 H1' DC 12 -- H2'1 DC 12: 3.030 3.400 0.000 0.000 d 0: 0 H1' DC 12 -- H2'2 DC 12: 2.332 2.900 0.000 0.000 d 0: 0 H1' DC 12 -- H3' DC 12: 3.872 4.200 0.000 0.000 d 0: 0 H1' DC 12 -- H4' DC 12: 2.428 3.300 0.000 0.000 d 0: 0 H1' DC 12 -- H3' DG 13: 6.038 6.000 0.038 0.047 d 0: 0 H1' DC 12 -- H4' DG 13: 4.766 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: 2.207 2.900 0.000 0.000 d 0: 0 H3' DC 12 -- H4' DC 12: 2.963 3.100 0.000 0.000 d 0: 0 H4' DC 12 -- H2'2 DG5 11: 6.034 6.000 0.034 0.037 d 0: 0 H4' DC 12 -- H2'1 DC 12: 3.688 3.600 0.088 0.249 d 0: 0 H5 DC 12 -- H2'1 DG5 11: 3.458 3.900 0.000 0.000 d 0: 0 H5 DC 12 -- H2'2 DG5 11: 2.320 3.700 0.000 0.000 d 0: 0 H5 DC 12 -- H2'1 DC 12: 4.311 4.800 0.000 0.000 d 0: 0 H6 DC 12 -- H1' DG5 11: 3.450 3.800 0.000 0.000 d 0: 0 H6 DC 12 -- H2'1 DG5 11: 3.920 4.000 0.000 0.000 d 0: 0 H6 DC 12 -- H2'2 DG5 11: 2.128 3.200 0.000 0.000 d 0: 0 H6 DC 12 -- H1' DC 12: 3.609 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: 3.763 6.000 0.000 0.000 d 0: 0 H6 DC 12 -- H3' DC 12: 3.538 3.500 0.038 0.046 d 0: 0 H6 DC 12 -- H4' DC 12: 4.308 4.200 0.108 0.372 d 0: 0 H6 DC 12 -- H5 DC 12: 2.541 2.900 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DC 12: 5.996 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DG 13: 3.050 3.200 0.000 0.000 d 0: 0 H1' DG 13 -- H2'2 DG 13: 2.414 2.700 0.000 0.000 d 0: 0 H1' DG 13 -- H3' DG 13: 3.732 4.300 0.000 0.000 d 0: 0 H1' DG 13 -- H4' DG 13: 2.810 3.500 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DT 14: 5.622 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- H4' DT 14: 5.232 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- *H73 DT 14: 4.561 7.210 0.000 0.000 d 0: 0 H2'1 DG 13 -- *H73 DT 14: 3.363 4.560 0.000 0.000 d 0: 0 H2'2 DG 13 -- H2'1 DT 14: 4.436 5.500 0.000 0.000 d 0: 0 H2'2 DG 13 -- *H73 DT 14: 2.824 4.560 0.000 0.000 d 0: 0 H3' DG 13 -- H2'2 DC 12: 4.336 6.000 0.000 0.000 d 0: 0 H3' DG 13 -- H2'1 DG 13: 2.334 2.900 0.000 0.000 d 0: 0 H3' DG 13 -- H4' DG 13: 2.856 4.100 0.000 0.000 d 0: 0 H3' DG 13 -- *H73 DT 14: 5.209 7.210 0.000 0.000 d 0: 0 H4' DG 13 -- H2'2 DC 12: 4.225 6.000 0.000 0.000 d 0: 0 H4' DG 13 -- H2'1 DG 13: 3.794 4.600 0.000 0.000 d 0: 0 H4' DG 13 -- H2'2 DG 13: 3.899 3.900 0.000 0.000 d 0: 0 H8 DG 13 -- H1' DC 12: 3.813 4.000 0.000 0.000 d 0: 0 H8 DG 13 -- H2'1 DC 12: 2.625 3.600 0.000 0.000 d 0: 0 H8 DG 13 -- H2'2 DC 12: 2.304 3.300 0.000 0.000 d 0: 0 H8 DG 13 -- H3' DC 12: 4.601 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H4' DC 12: 5.491 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H1' DG 13: 3.906 4.200 0.000 0.000 d 0: 0 H8 DG 13 -- H2'1 DG 13: 2.651 2.700 0.000 0.000 d 0: 0 H8 DG 13 -- H2'2 DG 13: 3.946 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H3' DG 13: 4.649 4.900 0.000 0.000 d 0: 0 H8 DG 13 -- H4' DG 13: 4.967 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- *H73 DT 14: 4.003 4.680 0.000 0.000 d 0: 0 H1' DT 14 -- H2'1 DT 14: 3.035 4.500 0.000 0.000 d 0: 0 H1' DT 14 -- H2'2 DT 14: 2.346 2.900 0.000 0.000 d 0: 0 H1' DT 14 -- H3' DT 14: 3.873 5.600 0.000 0.000 d 0: 0 H1' DT 14 -- H4' DT 14: 3.038 3.500 0.000 0.000 d 0: 0 H1' DT 14 -- H2'1 DT 15: 5.957 6.000 0.000 0.000 d 0: 0 H1' DT 14 -- H3' DT 15: 5.727 6.000 0.000 0.000 d 0: 0 H1' DT 14 -- *H73 DT 15: 5.064 7.210 0.000 0.000 d 0: 0 H2'1 DT 14 -- *H73 DT 14: 4.672 7.210 0.000 0.000 d 0: 0 H2'2 DT 14 -- H2'2 DT 15: 5.667 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: 2.253 2.800 0.000 0.000 d 0: 0 H3' DT 14 -- H2'2 DT 14: 2.766 3.200 0.000 0.000 d 0: 0 H3' DT 14 -- H4' DT 14: 2.848 3.200 0.000 0.000 d 0: 0 H3' DT 14 -- *H73 DT 15: 4.761 5.520 0.000 0.000 d 0: 0 H4' DT 14 -- H2'1 DT 14: 3.834 3.800 0.034 0.038 d 0: 0 H4' DT 14 -- H2'2 DT 14: 3.822 3.800 0.022 0.016 d 0: 0 H6 DT 14 -- H1' DG 13: 3.715 3.700 0.015 0.007 d 0: 0 H6 DT 14 -- H2'1 DG 13: 4.155 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H2'2 DG 13: 2.506 2.900 0.000 0.000 d 0: 0 H6 DT 14 -- H3' DG 13: 5.078 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H4' DG 13: 5.892 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H1' DT 14: 3.715 3.900 0.000 0.000 d 0: 0 H6 DT 14 -- H2'1 DT 14: 2.317 2.600 0.000 0.000 d 0: 0 H6 DT 14 -- H2'2 DT 14: 3.799 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H3' DT 14: 3.839 3.800 0.039 0.049 d 0: 0 H6 DT 14 -- H4' DT 14: 4.415 5.700 0.000 0.000 d 0: 0 H6 DT 14 -- *H73 DT 14: 2.778 3.960 0.000 0.000 d 0: 0 H6 DT 14 -- *H73 DT 15: 3.671 4.560 0.000 0.000 d 0: 0 H1' DT 15 -- H2'1 DT 15: 3.017 4.300 0.000 0.000 d 0: 0 H1' DT 15 -- H2'2 DT 15: 2.325 2.700 0.000 0.000 d 0: 0 H1' DT 15 -- H3' DT 15: 3.889 4.000 0.000 0.000 d 0: 0 H1' DT 15 -- H4' DT 15: 2.726 3.000 0.000 0.000 d 0: 0 H1' DT 15 -- H2'1 DA 16: 5.594 6.000 0.000 0.000 d 0: 0 H1' DT 15 -- H3' DA 16: 5.967 6.000 0.000 0.000 d 0: 0 H1' DT 15 -- H4' DA 16: 4.233 6.000 0.000 0.000 d 0: 0 H2'2 DT 15 -- H2'1 DT 15: 1.764 1.800 0.036 0.000 d 0: 0 H3' DT 15 -- H2'2 DT 15: 2.895 3.100 0.000 0.000 d 0: 0 H3' DT 15 -- H4' DT 15: 3.005 6.000 0.000 0.000 d 0: 0 H4' DT 15 -- H2'2 DT 15: 3.417 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H1' DT 14: 3.927 4.300 0.000 0.000 d 0: 0 H6 DT 15 -- H2'1 DT 14: 3.350 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H2'2 DT 14: 2.219 2.900 0.000 0.000 d 0: 0 H6 DT 15 -- H4' DT 14: 6.013 6.000 0.013 0.006 d 0: 0 H6 DT 15 -- H1' DT 15: 3.636 4.000 0.000 0.000 d 0: 0 H6 DT 15 -- H2'1 DT 15: 2.448 2.700 0.000 0.000 d 0: 0 H6 DT 15 -- H2'2 DT 15: 3.866 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H3' DT 15: 3.108 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H4' DT 15: 4.242 4.100 0.142 0.642 d 0: 0 H6 DT 15 -- *H73 DT 15: 2.768 3.960 0.000 0.000 d 0: 0 H1' DA 16 -- H2'2 DA 16: 2.381 2.700 0.000 0.000 d 0: 0 H1' DA 16 -- H3' DA 16: 3.857 4.100 0.000 0.000 d 0: 0 H1' DA 16 -- H4' DA 16: 2.857 3.400 0.000 0.000 d 0: 0 H3' DA 16 -- H2'1 DT 15: 5.860 6.000 0.000 0.000 d 0: 0 H3' DA 16 -- H2'2 DT 15: 4.435 6.000 0.000 0.000 d 0: 0 H3' DA 16 -- H2'1 DA 16: 2.295 2.800 0.000 0.000 d 0: 0 H3' DA 16 -- H2'2 DA 16: 2.799 3.000 0.000 0.000 d 0: 0 H3' DA 16 -- H4' DA 16: 2.928 3.100 0.000 0.000 d 0: 0 H4' DA 16 -- H2'2 DT 15: 3.900 4.500 0.000 0.000 d 0: 0 H4' DA 16 -- H2'1 DA 16: 3.874 6.500 0.000 0.000 d 0: 0 H8 DA 16 -- H1' DT 15: 3.871 4.700 0.000 0.000 d 0: 0 H8 DA 16 -- H2'1 DT 15: 2.574 4.200 0.000 0.000 d 0: 0 H8 DA 16 -- H2'2 DT 15: 2.439 3.700 0.000 0.000 d 0: 0 H8 DA 16 -- H3' DT 15: 4.600 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H4' DT 15: 5.726 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H1' DA 16: 3.858 5.000 0.000 0.000 d 0: 0 H8 DA 16 -- H2'1 DA 16: 2.810 2.800 0.010 0.003 d 0: 0 H8 DA 16 -- H2'2 DA 16: 4.188 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H3' DA 16: 4.382 5.800 0.000 0.000 d 0: 0 H8 DA 16 -- H4' DA 16: 4.730 6.000 0.000 0.000 d 0: 0 H1' DA 17 -- H2'1 DA 17: 3.040 3.500 0.000 0.000 d 0: 0 H1' DA 17 -- H3' DA 17: 3.929 5.200 0.000 0.000 d 0: 0 H1' DA 17 -- H4' DA 17: 3.392 3.400 0.000 0.000 d 0: 0 H1' DA 17 -- H2'1 DC 18: 5.289 6.000 0.000 0.000 d 0: 0 H1' DA 17 -- H4' DC 18: 3.861 4.000 0.000 0.000 d 0: 0 H2 DA 17 -- H2 DA 16: 3.575 4.200 0.000 0.000 d 0: 0 H2 DA 17 -- H1' DC 18: 3.752 4.600 0.000 0.000 d 0: 0 H2'2 DA 17 -- H2'1 DC 18: 4.332 4.300 0.032 0.033 d 0: 0 H2'2 DA 17 -- H2'2 DC 18: 5.365 6.000 0.000 0.000 d 0: 0 H3' DA 17 -- H2'1 DA 17: 2.319 2.900 0.000 0.000 d 0: 0 H3' DA 17 -- H2'2 DA 17: 2.734 2.900 0.000 0.000 d 0: 0 H3' DA 17 -- H4' DA 17: 2.760 2.900 0.000 0.000 d 0: 0 H4' DA 17 -- H2'2 DA 16: 5.277 6.000 0.000 0.000 d 0: 0 H4' DA 17 -- H2'1 DA 17: 3.840 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H1' DA 16: 4.288 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H2'1 DA 16: 3.671 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H2'2 DA 16: 2.279 3.300 0.000 0.000 d 0: 0 H8 DA 17 -- H4' DA 16: 5.819 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H1' DA 17: 3.910 4.700 0.000 0.000 d 0: 0 H8 DA 17 -- H2'1 DA 17: 2.265 2.800 0.000 0.000 d 0: 0 H8 DA 17 -- H2'2 DA 17: 3.774 4.200 0.000 0.000 d 0: 0 H8 DA 17 -- H3' DA 17: 4.124 4.900 0.000 0.000 d 0: 0 H8 DA 17 -- H4' DA 17: 4.774 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H5 DC 18: 3.537 4.000 0.000 0.000 d 0: 0 H1' DC 18 -- H2'1 DC 18: 3.029 3.500 0.000 0.000 d 0: 0 H1' DC 18 -- H2'2 DC 18: 2.233 2.800 0.000 0.000 d 0: 0 H1' DC 18 -- H4' DC 18: 2.568 3.200 0.000 0.000 d 0: 0 H1' DC 18 -- H2'1 DG 19: 5.263 6.000 0.000 0.000 d 0: 0 H1' DC 18 -- H4' DG 19: 5.711 6.000 0.000 0.000 d 0: 0 H2'2 DC 18 -- H2'1 DC 18: 1.755 1.800 0.045 0.000 d 0: 0 H3' DC 18 -- H2'1 DA 17: 5.761 6.000 0.000 0.000 d 0: 0 H3' DC 18 -- H2'1 DC 18: 2.287 3.100 0.000 0.000 d 0: 0 H3' DC 18 -- H2'2 DC 18: 2.949 3.500 0.000 0.000 d 0: 0 H4' DC 18 -- H2'1 DC 18: 3.832 3.800 0.032 0.032 d 0: 0 H4' DC 18 -- H2'2 DC 18: 3.235 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'1 DA 17: 3.296 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'2 DA 17: 3.659 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'1 DC 18: 4.703 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H1' DA 17: 3.586 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DA 17: 3.121 4.100 0.000 0.000 d 0: 0 H6 DC 18 -- H2'2 DA 17: 2.127 3.000 0.000 0.000 d 0: 0 H6 DC 18 -- H3' DA 17: 4.692 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H4' DA 17: 6.060 6.000 0.060 0.114 d 0: 0 H6 DC 18 -- H1' DC 18: 3.663 3.900 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DC 18: 2.708 2.800 0.000 0.000 d 0: 0 H6 DC 18 -- H2'2 DC 18: 4.000 3.900 0.100 0.322 d 0: 0 H6 DC 18 -- H3' DC 18: 3.519 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H4' DC 18: 4.470 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H5 DC 18: 2.502 2.800 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DG 19: 5.112 6.000 0.000 0.000 d 0: 0 H1' DG 19 -- H2'2 DG 19: 2.455 2.800 0.000 0.000 d 0: 0 H1' DG 19 -- H3' DG 19: 3.619 3.900 0.000 0.000 d 0: 0 H1' DG 19 -- H4' DG 19: 2.825 3.600 0.000 0.000 d 0: 0 H1' DG 19 -- H3' DC3 20: 3.455 6.000 0.000 0.000 d 0: 0 H1' DG 19 -- H4' DC3 20: 4.723 6.000 0.000 0.000 d 0: 0 H3' DG 19 -- H2'1 DC 18: 4.536 4.400 0.136 0.593 d 0: 0 H3' DG 19 -- H2'2 DC 18: 4.289 6.000 0.000 0.000 d 0: 0 H3' DG 19 -- H2'1 DG 19: 2.309 3.100 0.000 0.000 d 0: 0 H3' DG 19 -- H2'2 DG 19: 2.681 3.200 0.000 0.000 d 0: 0 H3' DG 19 -- H4' DG 19: 2.859 3.200 0.000 0.000 d 0: 0 H4' DG 19 -- H2'2 DC 18: 4.000 6.000 0.000 0.000 d 0: 0 H4' DG 19 -- H2'1 DG 19: 3.786 4.600 0.000 0.000 d 0: 0 H8 DG 19 -- H1' DC 18: 4.693 5.600 0.000 0.000 d 0: 0 H8 DG 19 -- H2'1 DC 18: 2.272 3.800 0.000 0.000 d 0: 0 H8 DG 19 -- H2'2 DC 18: 3.520 3.800 0.000 0.000 d 0: 0 H8 DG 19 -- H3' DC 18: 4.295 6.000 0.000 0.000 d 0: 0 H8 DG 19 -- H4' DC 18: 6.051 6.000 0.051 0.083 d 0: 0 H8 DG 19 -- H1' DG 19: 3.826 5.800 0.000 0.000 d 0: 0 H8 DG 19 -- H2'1 DG 19: 2.326 2.900 0.000 0.000 d 0: 0 H8 DG 19 -- H2'2 DG 19: 3.163 3.600 0.000 0.000 d 0: 0 H8 DG 19 -- H3' DG 19: 4.625 4.600 0.025 0.020 d 0: 0 H8 DG 19 -- H4' DG 19: 5.430 6.000 0.000 0.000 d 0: 0 H8 DG 19 -- H5 DC3 20: 3.512 5.200 0.000 0.000 d 0: 0 H1' DC3 20 -- H3' DC3 20: 3.830 4.900 0.000 0.000 d 0: 0 H1' DC3 20 -- H4' DC3 20: 3.296 3.300 0.000 0.000 d 0: 0 H1' DC3 20 -- *H2'2 DC3 20: 2.466 2.920 0.000 0.000 d 0: 0 H3' DC3 20 -- H2'2 DG 19: 3.642 6.000 0.000 0.000 d 0: 0 H3' DC3 20 -- H4' DC3 20: 3.028 3.100 0.000 0.000 d 0: 0 H3' DC3 20 -- *H2'2 DC3 20: 2.594 3.140 0.000 0.000 d 0: 0 H5 DC3 20 -- H2'1 DG 19: 3.776 6.000 0.000 0.000 d 0: 0 H5 DC3 20 -- H2'2 DG 19: 2.488 4.400 0.000 0.000 d 0: 0 H5 DC3 20 -- *H2'2 DC3 20: 5.124 5.840 0.000 0.000 d 0: 0 H6 DC3 20 -- H1' DG 19: 2.275 4.100 0.000 0.000 d 0: 0 H6 DC3 20 -- H2'2 DG 19: 2.580 3.300 0.000 0.000 d 0: 0 H6 DC3 20 -- H3' DG 19: 4.530 6.000 0.000 0.000 d 0: 0 H6 DC3 20 -- H1' DC3 20: 3.771 4.100 0.000 0.000 d 0: 0 H6 DC3 20 -- H3' DC3 20: 1.982 3.500 0.000 0.000 d 0: 0 H6 DC3 20 -- H4' DC3 20: 4.160 4.200 0.000 0.000 d 0: 0 H6 DC3 20 -- H5 DC3 20: 2.429 2.700 0.000 0.000 d 0: 0 O4' DG5 1 -- C1' DG5 1: -36.857 -14.700 0.000 0.000 t C1' DG5 1 -- C2' DG5 1: 42.383 48.100 0.000 0.000 t C2' DG5 1 -- C3' DG5 1: -31.501 -6.700 0.000 0.000 t C3' DG5 1 -- C4' DG5 1: 11.275 24.200 0.000 0.000 t C4' DG5 1 -- O4' DG5 1: 15.775 34.000 0.000 0.000 t O4' DC 2 -- C1' DC 2: -19.033 -14.700 0.000 0.000 t C1' DC 2 -- C2' DC 2: 28.294 48.100 0.000 0.000 t C2' DC 2 -- C3' DC 2: -25.416 -6.700 0.000 0.000 t C3' DC 2 -- C4' DC 2: 15.194 24.200 0.000 0.000 t C4' DC 2 -- O4' DC 2: 2.379 34.000 0.000 0.000 t O4' DG 3 -- C1' DG 3: -43.085 -13.900 0.000 0.000 t C1' DG 3 -- C2' DG 3: 49.560 52.200 0.000 0.000 t C2' DG 3 -- C3' DG 3: -36.026 -14.600 0.000 0.000 t C3' DG 3 -- C4' DG 3: 12.377 26.800 0.000 0.000 t C4' DG 3 -- O4' DG 3: 19.088 25.600 0.000 0.000 t O4' DT 4 -- C1' DT 4: -36.116 -22.100 0.000 0.000 t C1' DT 4 -- C2' DT 4: 30.597 45.000 0.000 0.000 t C2' DT 4 -- C3' DT 4: -14.358 2.600 0.000 0.000 t C3' DT 4 -- C4' DT 4: -6.599 5.000 0.000 0.000 t C4' DT 4 -- O4' DT 4: 27.367 43.500 0.000 0.000 t O4' DT 5 -- C1' DT 5: -26.864 -22.100 0.000 0.000 t C1' DT 5 -- C2' DT 5: 28.353 45.000 0.000 0.000 t C2' DT 5 -- C3' DT 5: -18.957 2.600 0.000 0.000 t C3' DT 5 -- C4' DT 5: 3.871 5.000 0.000 0.000 t C4' DT 5 -- O4' DT 5: 14.574 43.500 0.000 0.000 t O4' DA 6 -- C1' DA 6: -33.889 -13.900 0.000 0.000 t C1' DA 6 -- C2' DA 6: 19.781 22.200 2.419 0.037 t C2' DA 6 -- C3' DA 6: 0.473 -14.600 15.073 0.284 t C3' DA 6 -- C4' DA 6: -20.577 -3.200 17.377 0.329 t C4' DA 6 -- O4' DA 6: 34.673 25.600 9.073 0.167 t O4' DA 7 -- C1' DA 7: -14.101 -13.900 0.000 0.000 t C1' DA 7 -- C2' DA 7: 28.604 52.200 0.000 0.000 t C2' DA 7 -- C3' DA 7: -30.569 -14.600 0.000 0.000 t C3' DA 7 -- C4' DA 7: 23.649 26.800 0.000 0.000 t C4' DA 7 -- O4' DA 7: -6.268 -4.400 1.868 0.027 t O4' DC 8 -- C1' DC 8: -39.614 -22.100 0.000 0.000 t C1' DC 8 -- C2' DC 8: 31.056 45.000 0.000 0.000 t C2' DC 8 -- C3' DC 8: -11.416 2.600 0.000 0.000 t C3' DC 8 -- C4' DC 8: -11.686 5.000 0.000 0.000 t C4' DC 8 -- O4' DC 8: 32.557 43.500 0.000 0.000 t O4' DG 9 -- C1' DG 9: -43.793 -14.700 0.000 0.000 t C1' DG 9 -- C2' DG 9: 35.672 48.100 0.000 0.000 t C2' DG 9 -- C3' DG 9: -14.672 -6.700 0.000 0.000 t C3' DG 9 -- C4' DG 9: -10.571 24.200 0.000 0.000 t C4' DG 9 -- O4' DG 9: 34.314 34.000 0.314 0.001 t O4' DG5 11 -- C1' DG5 11: -51.014 -44.700 6.314 0.113 t C1' DG5 11 -- C2' DG5 11: 53.411 48.100 5.311 0.094 t C2' DG5 11 -- C3' DG5 11: -34.825 -6.700 0.000 0.000 t C3' DG5 11 -- C4' DG5 11: 6.806 24.200 0.000 0.000 t C4' DG5 11 -- O4' DG5 11: 27.019 34.000 0.000 0.000 t O4' DC 12 -- C1' DC 12: -40.836 -14.700 0.000 0.000 t C1' DC 12 -- C2' DC 12: 28.947 48.100 0.000 0.000 t C2' DC 12 -- C3' DC 12: -6.861 -6.700 0.000 0.000 t C3' DC 12 -- C4' DC 12: -17.833 -16.900 0.933 0.008 t C4' DC 12 -- O4' DC 12: 37.643 34.000 3.643 0.061 t O4' DG 13 -- C1' DG 13: -38.953 -13.900 0.000 0.000 t C1' DG 13 -- C2' DG 13: 42.718 52.200 0.000 0.000 t C2' DG 13 -- C3' DG 13: -29.767 -14.600 0.000 0.000 t C3' DG 13 -- C4' DG 13: 8.180 26.800 0.000 0.000 t C4' DG 13 -- O4' DG 13: 19.069 25.600 0.000 0.000 t O4' DT 14 -- C1' DT 14: -27.673 -22.100 0.000 0.000 t C1' DT 14 -- C2' DT 14: 31.804 45.000 0.000 0.000 t C2' DT 14 -- C3' DT 14: -22.925 2.600 0.000 0.000 t C3' DT 14 -- C4' DT 14: 7.463 5.000 2.463 0.038 t C4' DT 14 -- O4' DT 14: 12.719 13.500 0.781 0.006 t O4' DT 15 -- C1' DT 15: -33.290 -22.100 0.000 0.000 t C1' DT 15 -- C2' DT 15: 19.893 45.000 0.000 0.000 t C2' DT 15 -- C3' DT 15: -0.589 2.600 0.000 0.000 t C3' DT 15 -- C4' DT 15: -19.134 5.000 0.000 0.000 t C4' DT 15 -- O4' DT 15: 33.246 43.500 0.000 0.000 t O4' DA 16 -- C1' DA 16: -38.171 -13.900 0.000 0.000 t C1' DA 16 -- C2' DA 16: 35.535 52.200 0.000 0.000 t C2' DA 16 -- C3' DA 16: -20.315 -14.600 0.000 0.000 t C3' DA 16 -- C4' DA 16: -1.363 26.800 0.000 0.000 t C4' DA 16 -- O4' DA 16: 24.910 25.600 0.000 0.000 t O4' DA 17 -- C1' DA 17: -13.522 -13.900 0.378 0.001 t C1' DA 17 -- C2' DA 17: 27.438 52.200 0.000 0.000 t C2' DA 17 -- C3' DA 17: -29.344 -14.600 0.000 0.000 t C3' DA 17 -- C4' DA 17: 22.816 26.800 0.000 0.000 t C4' DA 17 -- O4' DA 17: -6.096 -4.400 1.696 0.023 t O4' DC 18 -- C1' DC 18: -35.490 -22.100 0.000 0.000 t C1' DC 18 -- C2' DC 18: 19.994 45.000 0.000 0.000 t C2' DC 18 -- C3' DC 18: 1.715 2.600 0.000 0.000 t C3' DC 18 -- C4' DC 18: -22.931 5.000 0.000 0.000 t C4' DC 18 -- O4' DC 18: 37.336 43.500 0.000 0.000 t O4' DG 19 -- C1' DG 19: -39.288 -14.700 0.000 0.000 t C1' DG 19 -- C2' DG 19: 46.409 48.100 0.000 0.000 t C2' DG 19 -- C3' DG 19: -34.778 -6.700 0.000 0.000 t C3' DG 19 -- C4' DG 19: 13.707 24.200 0.000 0.000 t C4' DG 19 -- O4' DG 19: 15.631 34.000 0.000 0.000 t C5' DG5 1 -- C4' DG5 1: 178.893 140.000 38.893 0.748 t C5' DG 3 -- C4' DG 3: 50.890 120.000 0.000 0.000 t C5' DT 4 -- C4' DT 4: 184.123 120.000 64.123 1.240 t C5' DT 5 -- C4' DT 5: 62.732 120.000 0.000 0.000 t C5' DA 6 -- C4' DA 6: 53.436 120.000 0.000 0.000 t C5' DA 7 -- C4' DA 7: 61.041 120.000 0.000 0.000 t C5' DC 8 -- C4' DC 8: 57.590 120.000 0.000 0.000 t C5' DG 9 -- C4' DG 9: 45.704 120.000 0.000 0.000 t C1' DC 2 -- N1 DC 2: 240.912 340.000 0.000 0.000 t C1' DG 3 -- N9 DG 3: 241.048 340.000 0.000 0.000 t C1' DT 4 -- N1 DT 4: 221.450 340.000 0.000 0.000 t C1' DT 5 -- N1 DT 5: 234.812 340.000 0.000 0.000 t C1' DA 6 -- N9 DA 6: 221.935 340.000 0.000 0.000 t C1' DA 7 -- N9 DA 7: 256.101 340.000 0.000 0.000 t C1' DC 8 -- N1 DC 8: 229.893 340.000 0.000 0.000 t C1' DG 9 -- N9 DG 9: 241.746 340.000 0.000 0.000 t C3' DC 2 -- O3' DC 2: -172.013 10.000 0.000 0.000 t C3' DG 3 -- O3' DG 3: -78.625 10.000 0.000 0.000 t C3' DT 4 -- O3' DT 4: -177.405 10.000 0.000 0.000 t C3' DT 5 -- O3' DT 5: -167.219 10.000 0.000 0.000 t C3' DA 6 -- O3' DA 6: -177.954 10.000 0.000 0.000 t C3' DA 7 -- O3' DA 7: -175.500 10.000 0.000 0.000 t C3' DC 8 -- O3' DC 8: -157.123 10.000 0.000 0.000 t C3' DG 9 -- O3' DG 9: 30.987 10.000 20.987 0.399 t O5' DG5 1 -- C5' DG5 1: 25.325 90.000 64.675 1.251 t O5' DG 3 -- C5' DG 3: 169.033 240.000 0.000 0.000 t O5' DT 4 -- C5' DT 4: 220.340 240.000 0.000 0.000 t O5' DA 7 -- C5' DA 7: 180.555 240.000 0.000 0.000 t O5' DC 8 -- C5' DC 8: 167.450 240.000 0.000 0.000 t O5' DG 9 -- C5' DG 9: 168.734 240.000 0.000 0.000 t C5' DG5 11 -- C4' DG5 11: -66.691 -20.000 46.691 0.901 t C5' DG 13 -- C4' DG 13: 52.457 120.000 0.000 0.000 t C5' DT 14 -- C4' DT 14: 55.443 120.000 0.000 0.000 t C5' DT 15 -- C4' DT 15: 56.636 120.000 0.000 0.000 t C5' DA 16 -- C4' DA 16: 182.544 120.000 62.544 1.210 t C5' DA 17 -- C4' DA 17: 58.447 120.000 0.000 0.000 t C5' DC 18 -- C4' DC 18: 60.678 120.000 0.000 0.000 t C5' DG 19 -- C4' DG 19: 44.290 120.000 0.000 0.000 t C1' DC 12 -- N1 DC 12: 229.041 340.000 0.000 0.000 t C1' DG 13 -- N9 DG 13: 226.239 340.000 0.000 0.000 t C1' DT 14 -- N1 DT 14: 231.999 340.000 0.000 0.000 t C1' DT 15 -- N1 DT 15: 231.067 340.000 0.000 0.000 t C1' DA 16 -- N9 DA 16: 216.918 340.000 0.000 0.000 t C1' DA 17 -- N9 DA 17: 254.758 340.000 0.000 0.000 t C1' DC 18 -- N1 DC 18: 227.709 340.000 0.000 0.000 t C1' DG 19 -- N9 DG 19: 258.496 340.000 0.000 0.000 t C3' DC 12 -- O3' DC 12: -177.932 10.000 0.000 0.000 t C3' DG 13 -- O3' DG 13: -174.062 10.000 0.000 0.000 t C3' DT 14 -- O3' DT 14: -169.714 10.000 0.000 0.000 t C3' DT 15 -- O3' DT 15: 43.719 10.000 33.719 0.648 t C3' DA 16 -- O3' DA 16: -173.117 10.000 0.000 0.000 t C3' DA 17 -- O3' DA 17: -175.003 10.000 0.000 0.000 t C3' DC 18 -- O3' DC 18: -164.551 10.000 0.000 0.000 t C3' DG 19 -- O3' DG 19: -60.352 10.000 0.000 0.000 t O5' DG5 11 -- C5' DG5 11: 5.036 90.000 84.964 1.647 t O5' DG 13 -- C5' DG 13: 173.276 240.000 0.000 0.000 t O5' DT 14 -- C5' DT 14: 191.206 240.000 0.000 0.000 t O5' DA 17 -- C5' DA 17: 186.578 240.000 0.000 0.000 t O5' DC 18 -- C5' DC 18: 161.953 240.000 0.000 0.000 t O5' DG 19 -- C5' DG 19: 173.500 240.000 0.000 0.000 t H1 DG5 1 -- N3 DC3 20: 1.836 1.840 0.004 0.000 d 0: 0 H22 DG5 1 -- O2 DC3 20: 1.751 1.950 0.000 0.000 d 0: 0 N1 DG5 1 -- N3 DC3 20: 2.843 2.850 0.007 0.001 d 0: 0 O6 DG5 1 -- H42 DC3 20: 1.762 1.800 0.038 0.046 d 0: 0 O6 DG5 1 -- N4 DC3 20: 2.782 2.810 0.028 0.025 d 0: 0 H42 DC 2 -- O6 DG 19: 1.786 1.800 0.014 0.006 d 0: 0 N3 DC 2 -- H1 DG 19: 1.837 1.840 0.003 0.000 d 0: 0 N3 DC 2 -- N1 DG 19: 2.847 2.850 0.003 0.000 d 0: 0 N4 DC 2 -- O6 DG 19: 2.809 2.810 0.001 0.000 d 0: 0 O2 DC 2 -- H22 DG 19: 1.714 1.750 0.036 0.042 d 0: 0 H1 DG 3 -- N3 DC 18: 1.838 1.840 0.002 0.000 d 0: 0 H22 DG 3 -- O2 DC 18: 1.707 1.750 0.043 0.058 d 0: 0 N1 DG 3 -- N3 DC 18: 2.840 2.850 0.010 0.003 d 0: 0 O6 DG 3 -- H42 DC 18: 1.792 1.800 0.008 0.002 d 0: 0 O6 DG