------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/19/2004 at 16:36:41 [-O]verwriting output File Assignments: | MDIN: gb_anneal.in | MDOUT: gcg_b.gbann.out |INPCRD: gcg_b.min.x | PARM: prmtop |RESTRT: gcg_b.gbann.x | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: gcg_b.gbann.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=12.0, ntb=0, vlimit=10, rgbmax=12.0, igb=1, saltcon=0.2, offset=0.13, / &ewald / # #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: | 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 25460 | Hollerith 3814 | Integer 59228 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 445 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 = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 12.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.13000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 12.00000 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 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -4440.0666 EKtot = 0.0000 EPtot = -4440.0666 BOND = 23.3213 ANGLE = 101.4567 DIHED = 309.7184 1-4 NB = 158.4468 1-4 EEL = -2395.2507 VDWAALS = -305.7808 EELEC = -924.3723 EGB = -1456.1918 RESTRAINT = 48.5858 EAMBER (non-restraint) = -4488.6523 ------------------------------------------------------------------------------ NMR restraints: Bond = 47.646 Angle = 0.000 Torsion = 0.939 =============================================================================== NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 149.71 PRESS = 0.0 Etot = -3960.9817 EKtot = 281.1313 EPtot = -4242.1131 BOND = 102.3570 ANGLE = 194.9994 DIHED = 384.5063 1-4 NB = 144.2927 1-4 EEL = -2399.6971 VDWAALS = -347.7016 EELEC = 567.3569 EGB = -2945.2535 RESTRAINT = 57.0267 EAMBER (non-restraint) = -4299.1398 ------------------------------------------------------------------------------ NMR restraints: Bond = 55.911 Angle = 0.000 Torsion = 1.116 =============================================================================== NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 263.45 PRESS = 0.0 Etot = -3578.2948 EKtot = 494.7378 EPtot = -4073.0326 BOND = 138.5961 ANGLE = 296.5846 DIHED = 371.6716 1-4 NB = 156.8319 1-4 EEL = -2443.5889 VDWAALS = -319.4017 EELEC = 30.8617 EGB = -2352.1776 RESTRAINT = 47.5896 EAMBER (non-restraint) = -4120.6222 ------------------------------------------------------------------------------ NMR restraints: Bond = 46.166 Angle = 0.000 Torsion = 1.424 =============================================================================== NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 371.99 PRESS = 0.0 Etot = -3306.0189 EKtot = 698.5674 EPtot = -4004.5863 BOND = 175.7380 ANGLE = 308.4786 DIHED = 378.9250 1-4 NB = 182.5130 1-4 EEL = -2465.7500 VDWAALS = -288.1418 EELEC = 244.3008 EGB = -2585.5802 RESTRAINT = 44.9304 EAMBER (non-restraint) = -4049.5167 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.070 Angle = 0.000 Torsion = 1.861 =============================================================================== NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 403.97 PRESS = 0.0 Etot = -3086.1512 EKtot = 758.6168 EPtot = -3844.7680 BOND = 203.3405 ANGLE = 343.5545 DIHED = 453.4643 1-4 NB = 173.4012 1-4 EEL = -2427.6941 VDWAALS = -260.6612 EELEC = 917.5338 EGB = -3281.1314 RESTRAINT = 33.4244 EAMBER (non-restraint) = -3878.1924 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.826 Angle = 0.000 Torsion = 3.599 =============================================================================== 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) = 437.87 PRESS = 0.0 Etot = -2906.7606 EKtot = 822.2771 EPtot = -3729.0377 BOND = 213.0591 ANGLE = 418.5844 DIHED = 473.5094 1-4 NB = 172.4220 1-4 EEL = -2443.7285 VDWAALS = -291.4941 EELEC = 475.9773 EGB = -2812.0982 RESTRAINT = 64.7308 EAMBER (non-restraint) = -3793.7686 ------------------------------------------------------------------------------ NMR restraints: Bond = 61.611 Angle = 0.000 Torsion = 3.120 =============================================================================== NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 449.60 PRESS = 0.0 Etot = -2764.3834 EKtot = 844.3100 EPtot = -3608.6934 BOND = 237.8909 ANGLE = 460.7964 DIHED = 426.9923 1-4 NB = 191.0454 1-4 EEL = -2434.5747 VDWAALS = -257.9531 EELEC = 481.2301 EGB = -2792.9462 RESTRAINT = 78.8254 EAMBER (non-restraint) = -3687.5188 ------------------------------------------------------------------------------ NMR restraints: Bond = 74.663 Angle = 0.000 Torsion = 4.162 =============================================================================== NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 577.95 PRESS = 0.0 Etot = -2657.0206 EKtot = 1085.3327 EPtot = -3742.3533 BOND = 265.3698 ANGLE = 399.0148 DIHED = 450.2145 1-4 NB = 157.4734 1-4 EEL = -2471.1109 VDWAALS = -274.7004 EELEC = 657.9119 EGB = -2973.9318 RESTRAINT = 47.4055 EAMBER (non-restraint) = -3789.7588 ------------------------------------------------------------------------------ NMR restraints: Bond = 41.931 Angle = 0.000 Torsion = 5.475 =============================================================================== NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 516.72 PRESS = 0.0 Etot = -2599.5501 EKtot = 970.3529 EPtot = -3569.9030 BOND = 281.5605 ANGLE = 449.6424 DIHED = 488.3587 1-4 NB = 183.2409 1-4 EEL = -2435.6608 VDWAALS = -253.6897 EELEC = 623.9027 EGB = -2969.1981 RESTRAINT = 61.9404 EAMBER (non-restraint) = -3631.8434 ------------------------------------------------------------------------------ NMR restraints: Bond = 57.786 Angle = 0.000 Torsion = 4.155 =============================================================================== NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 550.95 PRESS = 0.0 Etot = -2548.8282 EKtot = 1034.6326 EPtot = -3583.4608 BOND = 280.5450 ANGLE = 506.2498 DIHED = 473.3087 1-4 NB = 172.4841 1-4 EEL = -2457.1078 VDWAALS = -281.2971 EELEC = 162.7626 EGB = -2489.2893 RESTRAINT = 48.8832 EAMBER (non-restraint) = -3632.3440 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.843 Angle = 0.000 Torsion = 5.041 =============================================================================== 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) = 579.19 PRESS = 0.0 Etot = -2504.6101 EKtot = 1087.6589 EPtot = -3592.2691 BOND = 276.1838 ANGLE = 512.5407 DIHED = 443.0550 1-4 NB = 174.1429 1-4 EEL = -2447.4839 VDWAALS = -269.0286 EELEC = -195.3818 EGB = -2149.2099 RESTRAINT = 62.9127 EAMBER (non-restraint) = -3655.1818 ------------------------------------------------------------------------------ NMR restraints: Bond = 55.360 Angle = 0.000 Torsion = 7.553 =============================================================================== NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 583.41 PRESS = 0.0 Etot = -2465.9146 EKtot = 1095.5817 EPtot = -3561.4963 BOND = 328.5267 ANGLE = 481.1367 DIHED = 454.7211 1-4 NB = 178.7576 1-4 EEL = -2467.9997 VDWAALS = -256.8223 EELEC = -589.7407 EGB = -1743.8919 RESTRAINT = 53.8162 EAMBER (non-restraint) = -3615.3125 ------------------------------------------------------------------------------ NMR restraints: Bond = 45.953 Angle = 0.000 Torsion = 7.863 =============================================================================== NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 551.13 PRESS = 0.0 Etot = -2434.9869 EKtot = 1034.9630 EPtot = -3469.9498 BOND = 286.5309 ANGLE = 504.0788 DIHED = 510.6648 1-4 NB = 204.0670 1-4 EEL = -2410.0574 VDWAALS = -235.9092 EELEC = 159.2282 EGB = -2532.8391 RESTRAINT = 44.2861 EAMBER (non-restraint) = -3514.2359 ------------------------------------------------------------------------------ NMR restraints: Bond = 35.328 Angle = 0.000 Torsion = 8.958 =============================================================================== NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 571.89 PRESS = 0.0 Etot = -2402.1047 EKtot = 1073.9497 EPtot = -3476.0544 BOND = 355.8070 ANGLE = 543.6530 DIHED = 455.4653 1-4 NB = 174.0819 1-4 EEL = -2430.3205 VDWAALS = -253.6300 EELEC = 371.9210 EGB = -2741.4923 RESTRAINT = 48.4601 EAMBER (non-restraint) = -3524.5145 ------------------------------------------------------------------------------ NMR restraints: Bond = 40.153 Angle = 0.000 Torsion = 8.307 =============================================================================== NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 584.92 PRESS = 0.0 Etot = -2380.0388 EKtot = 1098.4177 EPtot = -3478.4565 BOND = 314.0953 ANGLE = 523.5522 DIHED = 488.9913 1-4 NB = 200.0402 1-4 EEL = -2440.7877 VDWAALS = -238.3240 EELEC = 29.0147 EGB = -2412.7600 RESTRAINT = 57.7215 EAMBER (non-restraint) = -3536.1780 ------------------------------------------------------------------------------ NMR restraints: Bond = 49.032 Angle = 0.000 Torsion = 8.690 =============================================================================== 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) = 596.49 PRESS = 0.0 Etot = -2359.6092 EKtot = 1120.1517 EPtot = -3479.7609 BOND = 369.9147 ANGLE = 491.6854 DIHED = 464.7707 1-4 NB = 196.8086 1-4 EEL = -2456.4559 VDWAALS = -225.9097 EELEC = -175.4210 EGB = -2192.9239 RESTRAINT = 47.7703 EAMBER (non-restraint) = -3527.5312 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.531 Angle = 0.000 Torsion = 8.239 =============================================================================== NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 596.59 PRESS = 0.0 Etot = -2347.5309 EKtot = 1120.3346 EPtot = -3467.8655 BOND = 355.2843 ANGLE = 541.4939 DIHED = 466.2339 1-4 NB = 179.4012 1-4 EEL = -2467.9841 VDWAALS = -241.5359 EELEC = -137.3939 EGB = -2208.1600 RESTRAINT = 44.7951 EAMBER (non-restraint) = -3512.6606 ------------------------------------------------------------------------------ NMR restraints: Bond = 37.375 Angle = 0.000 Torsion = 7.420 =============================================================================== NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 570.44 PRESS = 0.0 Etot = -2324.7621 EKtot = 1071.2202 EPtot = -3395.9823 BOND = 387.6798 ANGLE = 519.2543 DIHED = 500.7872 1-4 NB = 173.8358 1-4 EEL = -2437.9676 VDWAALS = -233.3450 EELEC = -474.0354 EGB = -1883.9397 RESTRAINT = 51.7483 EAMBER (non-restraint) = -3447.7306 ------------------------------------------------------------------------------ NMR restraints: Bond = 41.102 Angle = 0.000 Torsion = 10.646 =============================================================================== NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 568.93 PRESS = 0.0 Etot = -2306.9695 EKtot = 1068.3878 EPtot = -3375.3574 BOND = 388.4410 ANGLE = 538.4464 DIHED = 487.8277 1-4 NB = 176.4219 1-4 EEL = -2436.6820 VDWAALS = -231.1756 EELEC = 185.5626 EGB = -2543.2370 RESTRAINT = 59.0378 EAMBER (non-restraint) = -3434.3952 ------------------------------------------------------------------------------ NMR restraints: Bond = 45.937 Angle = 0.000 Torsion = 13.101 =============================================================================== NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 591.33 PRESS = 0.0 Etot = -2287.1680 EKtot = 1110.4626 EPtot = -3397.6306 BOND = 329.8288 ANGLE = 555.6459 DIHED = 503.8463 1-4 NB = 180.5244 1-4 EEL = -2470.2911 VDWAALS = -228.3020 EELEC = 704.9309 EGB = -3030.6401 RESTRAINT = 56.8262 EAMBER (non-restraint) = -3454.4568 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.363 Angle = 0.000 Torsion = 12.463 =============================================================================== 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) = 592.72 PRESS = 0.0 Etot = -2272.4512 EKtot = 1113.0664 EPtot = -3385.5176 BOND = 390.1762 ANGLE = 555.9890 DIHED = 490.5590 1-4 NB = 175.4112 1-4 EEL = -2433.6298 VDWAALS = -236.7078 EELEC = 90.9129 EGB = -2471.4775 RESTRAINT = 53.2492 EAMBER (non-restraint) = -3438.7668 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.197 Angle = 0.000 Torsion = 9.052 =============================================================================== NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 585.54 PRESS = 0.0 Etot = -2258.2647 EKtot = 1099.5791 EPtot = -3357.8438 BOND = 410.7498 ANGLE = 521.0964 DIHED = 492.9278 1-4 NB = 188.6263 1-4 EEL = -2442.2469 VDWAALS = -236.0632 EELEC = 243.9075 EGB = -2594.1523 RESTRAINT = 57.3107 EAMBER (non-restraint) = -3415.1545 ------------------------------------------------------------------------------ NMR restraints: Bond = 44.481 Angle = 0.000 Torsion = 12.829 =============================================================================== NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 604.07 PRESS = 0.0 Etot = -2256.8857 EKtot = 1134.3746 EPtot = -3391.2604 BOND = 385.5483 ANGLE = 556.6493 DIHED = 461.7981 1-4 NB = 170.7771 1-4 EEL = -2416.2946 VDWAALS = -247.6741 EELEC = -56.2634 EGB = -2312.6809 RESTRAINT = 66.8799 EAMBER (non-restraint) = -3458.1403 ------------------------------------------------------------------------------ NMR restraints: Bond = 54.718 Angle = 0.000 Torsion = 12.162 =============================================================================== NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 624.31 PRESS = 0.0 Etot = -2260.4080 EKtot = 1172.3829 EPtot = -3432.7908 BOND = 351.0744 ANGLE = 532.1945 DIHED = 495.0559 1-4 NB = 175.5640 1-4 EEL = -2444.0653 VDWAALS = -252.0204 EELEC = 135.3289 EGB = -2491.3125 RESTRAINT = 65.3899 EAMBER (non-restraint) = -3498.1807 ------------------------------------------------------------------------------ NMR restraints: Bond = 52.064 Angle = 0.000 Torsion = 13.326 =============================================================================== NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 599.43 PRESS = 0.0 Etot = -2245.0454 EKtot = 1125.6712 EPtot = -3370.7166 BOND = 405.1650 ANGLE = 594.8176 DIHED = 465.0349 1-4 NB = 187.3396 1-4 EEL = -2433.7696 VDWAALS = -274.6091 EELEC = -131.7204 EGB = -2238.8521 RESTRAINT = 55.8776 EAMBER (non-restraint) = -3426.5942 ------------------------------------------------------------------------------ NMR restraints: Bond = 43.240 Angle = 0.000 Torsion = 12.638 =============================================================================== 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) = 601.72 PRESS = 0.0 Etot = -2232.3833 EKtot = 1129.9770 EPtot = -3362.3603 BOND = 435.7866 ANGLE = 546.3124 DIHED = 478.4136 1-4 NB = 174.6919 1-4 EEL = -2451.9730 VDWAALS = -245.5753 EELEC = 295.0439 EGB = -2646.3687 RESTRAINT = 51.3082 EAMBER (non-restraint) = -3413.6685 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.457 Angle = 0.000 Torsion = 16.852 =============================================================================== NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 603.26 PRESS = 0.0 Etot = -2235.3385 EKtot = 1132.8515 EPtot = -3368.1900 BOND = 391.5384 ANGLE = 600.6482 DIHED = 485.8470 1-4 NB = 169.5115 1-4 EEL = -2471.7951 VDWAALS = -261.3295 EELEC = 497.5612 EGB = -2842.1799 RESTRAINT = 62.0081 EAMBER (non-restraint) = -3430.1980 ------------------------------------------------------------------------------ NMR restraints: Bond = 47.265 Angle = 0.000 Torsion = 14.743 =============================================================================== NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 601.50 PRESS = 0.0 Etot = -2237.1372 EKtot = 1129.5583 EPtot = -3366.6955 BOND = 387.6917 ANGLE = 604.3415 DIHED = 480.6497 1-4 NB = 180.1999 1-4 EEL = -2454.3841 VDWAALS = -258.0965 EELEC = 112.1702 EGB = -2459.9294 RESTRAINT = 40.6616 EAMBER (non-restraint) = -3407.3571 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.851 Angle = 0.000 Torsion = 12.811 =============================================================================== NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 585.11 PRESS = 0.0 Etot = -2232.7811 EKtot = 1098.7757 EPtot = -3331.5568 BOND = 435.2273 ANGLE = 585.6259 DIHED = 472.5498 1-4 NB = 170.8596 1-4 EEL = -2430.5443 VDWAALS = -268.6021 EELEC = 612.0649 EGB = -2958.9770 RESTRAINT = 50.2391 EAMBER (non-restraint) = -3381.7959 ------------------------------------------------------------------------------ NMR restraints: Bond = 38.531 Angle = 0.000 Torsion = 11.708 =============================================================================== NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 586.43 PRESS = 0.0 Etot = -2238.1714 EKtot = 1101.2615 EPtot = -3339.4329 BOND = 426.1590 ANGLE = 579.6521 DIHED = 482.9010 1-4 NB = 177.1918 1-4 EEL = -2466.3507 VDWAALS = -250.6492 EELEC = 440.1748 EGB = -2774.8166 RESTRAINT = 46.3050 EAMBER (non-restraint) = -3385.7379 ------------------------------------------------------------------------------ NMR restraints: Bond = 32.561 Angle = 0.000 Torsion = 13.744 =============================================================================== 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) = 578.86 PRESS = 0.0 Etot = -2241.6781 EKtot = 1087.0447 EPtot = -3328.7227 BOND = 378.5450 ANGLE = 605.5564 DIHED = 491.3087 1-4 NB = 182.0689 1-4 EEL = -2447.3726 VDWAALS = -258.6494 EELEC = 0.7941 EGB = -2336.3658 RESTRAINT = 55.3918 EAMBER (non-restraint) = -3384.1145 ------------------------------------------------------------------------------ NMR restraints: Bond = 40.479 Angle = 0.000 Torsion = 14.913 =============================================================================== NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 557.05 PRESS = 0.0 Etot = -2242.3871 EKtot = 1046.0775 EPtot = -3288.4646 BOND = 419.7558 ANGLE = 587.9409 DIHED = 493.5120 1-4 NB = 187.8306 1-4 EEL = -2435.4113 VDWAALS = -245.3571 EELEC = 326.1216 EGB = -2681.6453 RESTRAINT = 58.7883 EAMBER (non-restraint) = -3347.2528 ------------------------------------------------------------------------------ NMR restraints: Bond = 45.302 Angle = 0.000 Torsion = 13.487 =============================================================================== NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 594.06 PRESS = 0.0 Etot = -2245.5711 EKtot = 1115.5891 EPtot = -3361.1602 BOND = 443.4176 ANGLE = 573.6443 DIHED = 484.1888 1-4 NB = 173.4404 1-4 EEL = -2463.0663 VDWAALS = -269.4815 EELEC = 309.7775 EGB = -2667.9329 RESTRAINT = 54.8519 EAMBER (non-restraint) = -3416.0121 ------------------------------------------------------------------------------ NMR restraints: Bond = 41.038 Angle = 0.000 Torsion = 13.814 =============================================================================== NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 574.26 PRESS = 0.0 Etot = -2252.0670 EKtot = 1078.4062 EPtot = -3330.4732 BOND = 394.6731 ANGLE = 600.0644 DIHED = 487.5640 1-4 NB = 185.6682 1-4 EEL = -2475.9857 VDWAALS = -253.6312 EELEC = 351.3998 EGB = -2670.7212 RESTRAINT = 50.4954 EAMBER (non-restraint) = -3380.9685 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.819 Angle = 0.000 Torsion = 16.676 =============================================================================== NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 579.59 PRESS = 0.0 Etot = -2257.9891 EKtot = 1088.4068 EPtot = -3346.3959 BOND = 431.6440 ANGLE = 571.6970 DIHED = 499.3604 1-4 NB = 175.2832 1-4 EEL = -2463.1556 VDWAALS = -281.8164 EELEC = -167.3950 EGB = -2170.0135 RESTRAINT = 58.0001 EAMBER (non-restraint) = -3404.3960 ------------------------------------------------------------------------------ NMR restraints: Bond = 38.906 Angle = 0.000 Torsion = 19.095 =============================================================================== 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) = 588.30 PRESS = 0.0 Etot = -2259.6106 EKtot = 1104.7733 EPtot = -3364.3838 BOND = 406.9593 ANGLE = 581.6671 DIHED = 483.0170 1-4 NB = 166.8277 1-4 EEL = -2424.4440 VDWAALS = -274.1131 EELEC = 36.2548 EGB = -2386.0156 RESTRAINT = 45.4630 EAMBER (non-restraint) = -3409.8468 ------------------------------------------------------------------------------ NMR restraints: Bond = 28.761 Angle = 0.000 Torsion = 16.702 =============================================================================== NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 573.36 PRESS = 0.0 Etot = -2266.4306 EKtot = 1076.7125 EPtot = -3343.1431 BOND = 435.9227 ANGLE = 564.0871 DIHED = 478.6187 1-4 NB = 174.5216 1-4 EEL = -2435.1175 VDWAALS = -279.7171 EELEC = 69.0906 EGB = -2417.7814 RESTRAINT = 67.2321 EAMBER (non-restraint) = -3410.3752 ------------------------------------------------------------------------------ NMR restraints: Bond = 51.368 Angle = 0.000 Torsion = 15.864 =============================================================================== NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 599.69 PRESS = 0.0 Etot = -2273.2625 EKtot = 1126.1477 EPtot = -3399.4103 BOND = 414.5126 ANGLE = 523.4521 DIHED = 487.3536 1-4 NB = 187.3538 1-4 EEL = -2417.3152 VDWAALS = -271.0547 EELEC = 345.5227 EGB = -2716.8876 RESTRAINT = 47.6525 EAMBER (non-restraint) = -3447.0628 ------------------------------------------------------------------------------ NMR restraints: Bond = 34.027 Angle = 0.000 Torsion = 13.626 =============================================================================== NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 589.66 PRESS = 0.0 Etot = -2280.0524 EKtot = 1107.3279 EPtot = -3387.3804 BOND = 438.1791 ANGLE = 558.1821 DIHED = 460.4984 1-4 NB = 165.0704 1-4 EEL = -2473.4416 VDWAALS = -275.5069 EELEC = -115.3342 EGB = -2211.0051 RESTRAINT = 65.9776 EAMBER (non-restraint) = -3453.3579 ------------------------------------------------------------------------------ NMR restraints: Bond = 50.270 Angle = 0.000 Torsion = 15.707 =============================================================================== NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 590.77 PRESS = 0.0 Etot = -2288.9795 EKtot = 1109.4049 EPtot = -3398.3845 BOND = 403.3758 ANGLE = 581.9365 DIHED = 453.5744 1-4 NB = 170.9551 1-4 EEL = -2428.0364 VDWAALS = -273.5823 EELEC = 48.2010 EGB = -2401.7616 RESTRAINT = 46.9531 EAMBER (non-restraint) = -3445.3376 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.977 Angle = 0.000 Torsion = 16.976 =============================================================================== 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) = 558.32 PRESS = 0.0 Etot = -2297.5240 EKtot = 1048.4659 EPtot = -3345.9899 BOND = 411.1749 ANGLE = 583.2075 DIHED = 480.1035 1-4 NB = 176.9170 1-4 EEL = -2407.7135 VDWAALS = -265.8360 EELEC = -21.0337 EGB = -2345.1494 RESTRAINT = 42.3398 EAMBER (non-restraint) = -3388.3297 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.717 Angle = 0.000 Torsion = 16.623 =============================================================================== NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 574.96 PRESS = 0.0 Etot = -2303.2718 EKtot = 1079.7241 EPtot = -3382.9959 BOND = 415.9358 ANGLE = 546.2292 DIHED = 490.9648 1-4 NB = 179.3294 1-4 EEL = -2458.3071 VDWAALS = -261.7789 EELEC = 598.6062 EGB = -2944.5073 RESTRAINT = 50.5321 EAMBER (non-restraint) = -3433.5280 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.494 Angle = 0.000 Torsion = 11.038 =============================================================================== NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 592.35 PRESS = 0.0 Etot = -2315.0678 EKtot = 1112.3665 EPtot = -3427.4342 BOND = 406.0168 ANGLE = 535.3937 DIHED = 470.4775 1-4 NB = 177.9960 1-4 EEL = -2427.3656 VDWAALS = -263.8461 EELEC = 75.9452 EGB = -2453.2967 RESTRAINT = 51.2450 EAMBER (non-restraint) = -3478.6793 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.595 Angle = 0.000 Torsion = 11.650 =============================================================================== NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 568.57 PRESS = 0.0 Etot = -2326.5652 EKtot = 1067.7233 EPtot = -3394.2884 BOND = 424.6826 ANGLE = 561.0000 DIHED = 473.5405 1-4 NB = 177.5723 1-4 EEL = -2453.7583 VDWAALS = -280.1318 EELEC = -26.2036 EGB = -2314.2279 RESTRAINT = 43.2377 EAMBER (non-restraint) = -3437.5261 ------------------------------------------------------------------------------ NMR restraints: Bond = 32.508 Angle = 0.000 Torsion = 10.730 =============================================================================== NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 560.77 PRESS = 0.0 Etot = -2337.4314 EKtot = 1053.0760 EPtot = -3390.5073 BOND = 428.5250 ANGLE = 556.2187 DIHED = 491.8842 1-4 NB = 174.7593 1-4 EEL = -2474.7814 VDWAALS = -269.1257 EELEC = 31.8832 EGB = -2375.8754 RESTRAINT = 46.0047 EAMBER (non-restraint) = -3436.5120 ------------------------------------------------------------------------------ NMR restraints: Bond = 32.750 Angle = 0.000 Torsion = 13.255 =============================================================================== 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) = 562.54 PRESS = 0.0 Etot = -2350.3331 EKtot = 1056.3827 EPtot = -3406.7157 BOND = 396.3563 ANGLE = 566.2515 DIHED = 468.7955 1-4 NB = 193.9826 1-4 EEL = -2450.7667 VDWAALS = -263.6595 EELEC = 197.6233 EGB = -2555.8391 RESTRAINT = 40.5403 EAMBER (non-restraint) = -3447.2560 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.960 Angle = 0.000 Torsion = 10.581 =============================================================================== NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 556.24 PRESS = 0.0 Etot = -2358.7489 EKtot = 1044.5663 EPtot = -3403.3152 BOND = 410.5376 ANGLE = 576.2129 DIHED = 454.4473 1-4 NB = 167.9367 1-4 EEL = -2430.1692 VDWAALS = -272.9133 EELEC = 364.7547 EGB = -2714.8949 RESTRAINT = 40.7730 EAMBER (non-restraint) = -3444.0882 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.075 Angle = 0.000 Torsion = 13.698 =============================================================================== NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 575.91 PRESS = 0.0 Etot = -2372.3315 EKtot = 1081.4981 EPtot = -3453.8296 BOND = 463.3996 ANGLE = 526.9939 DIHED = 443.2020 1-4 NB = 166.9653 1-4 EEL = -2453.0752 VDWAALS = -278.9617 EELEC = -225.3853 EGB = -2150.1408 RESTRAINT = 53.1726 EAMBER (non-restraint) = -3507.0022 ------------------------------------------------------------------------------ NMR restraints: Bond = 40.385 Angle = 0.000 Torsion = 12.788 =============================================================================== NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 573.68 PRESS = 0.0 Etot = -2387.6294 EKtot = 1077.3169 EPtot = -3464.9463 BOND = 400.9550 ANGLE = 510.3989 DIHED = 456.5815 1-4 NB = 182.2039 1-4 EEL = -2420.2537 VDWAALS = -279.0421 EELEC = 9.1220 EGB = -2372.2553 RESTRAINT = 47.3434 EAMBER (non-restraint) = -3512.2898 ------------------------------------------------------------------------------ NMR restraints: Bond = 36.068 Angle = 0.000 Torsion = 11.275 =============================================================================== NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 551.77 PRESS = 0.0 Etot = -2398.6648 EKtot = 1036.1728 EPtot = -3434.8377 BOND = 442.1878 ANGLE = 532.6708 DIHED = 464.3495 1-4 NB = 167.1901 1-4 EEL = -2444.5765 VDWAALS = -283.5246 EELEC = 473.1405 EGB = -2827.8128 RESTRAINT = 41.5376 EAMBER (non-restraint) = -3476.3753 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.920 Angle = 0.000 Torsion = 10.618 =============================================================================== 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) = 551.19 PRESS = 0.0 Etot = -2412.5729 EKtot = 1035.0866 EPtot = -3447.6595 BOND = 424.3932 ANGLE = 551.0513 DIHED = 434.0257 1-4 NB = 184.2480 1-4 EEL = -2414.4725 VDWAALS = -284.5539 EELEC = 242.9164 EGB = -2624.3911 RESTRAINT = 39.1233 EAMBER (non-restraint) = -3486.7829 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.592 Angle = 0.000 Torsion = 8.531 =============================================================================== NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 567.00 PRESS = 0.0 Etot = -2426.3459 EKtot = 1064.7649 EPtot = -3491.1108 BOND = 385.2963 ANGLE = 563.0858 DIHED = 436.5590 1-4 NB = 163.8859 1-4 EEL = -2474.7690 VDWAALS = -280.0274 EELEC = 167.6610 EGB = -2491.7222 RESTRAINT = 38.9198 EAMBER (non-restraint) = -3530.0306 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.725 Angle = 0.000 Torsion = 12.194 =============================================================================== NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 562.83 PRESS = 0.0 Etot = -2443.9586 EKtot = 1056.9282 EPtot = -3500.8868 BOND = 427.0729 ANGLE = 514.7663 DIHED = 425.3448 1-4 NB = 171.3823 1-4 EEL = -2431.0233 VDWAALS = -293.6562 EELEC = 93.8851 EGB = -2460.1839 RESTRAINT = 51.5252 EAMBER (non-restraint) = -3552.4121 ------------------------------------------------------------------------------ NMR restraints: Bond = 40.546 Angle = 0.000 Torsion = 10.979 =============================================================================== NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 526.43 PRESS = 0.0 Etot = -2458.1056 EKtot = 988.5800 EPtot = -3446.6856 BOND = 409.9073 ANGLE = 549.8885 DIHED = 447.9002 1-4 NB = 166.1785 1-4 EEL = -2423.2415 VDWAALS = -284.6759 EELEC = -7.7069 EGB = -2352.9819 RESTRAINT = 48.0460 EAMBER (non-restraint) = -3494.7316 ------------------------------------------------------------------------------ NMR restraints: Bond = 36.235 Angle = 0.000 Torsion = 11.811 =============================================================================== NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 558.94 PRESS = 0.0 Etot = -2475.8250 EKtot = 1049.6368 EPtot = -3525.4618 BOND = 377.1211 ANGLE = 538.8309 DIHED = 428.8384 1-4 NB = 165.4353 1-4 EEL = -2453.2018 VDWAALS = -281.7455 EELEC = 458.2389 EGB = -2800.8562 RESTRAINT = 41.8771 EAMBER (non-restraint) = -3567.3389 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.935 Angle = 0.000 Torsion = 9.942 =============================================================================== 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) = 559.56 PRESS = 0.0 Etot = -2492.5835 EKtot = 1050.8006 EPtot = -3543.3841 BOND = 415.4169 ANGLE = 500.4475 DIHED = 435.3658 1-4 NB = 179.1136 1-4 EEL = -2441.2574 VDWAALS = -309.5662 EELEC = -141.4381 EGB = -2221.1717 RESTRAINT = 39.7055 EAMBER (non-restraint) = -3583.0896 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.897 Angle = 0.000 Torsion = 7.809 =============================================================================== NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 518.85 PRESS = 0.0 Etot = -2508.5702 EKtot = 974.3478 EPtot = -3482.9179 BOND = 405.2909 ANGLE = 522.3765 DIHED = 456.3589 1-4 NB = 167.3437 1-4 EEL = -2446.6960 VDWAALS = -301.6184 EELEC = -478.2276 EGB = -1846.1636 RESTRAINT = 38.4177 EAMBER (non-restraint) = -3521.3356 ------------------------------------------------------------------------------ NMR restraints: Bond = 30.649 Angle = 0.000 Torsion = 7.768 =============================================================================== NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 532.23 PRESS = 0.0 Etot = -2527.2848 EKtot = 999.4641 EPtot = -3526.7489 BOND = 392.5542 ANGLE = 530.7304 DIHED = 443.3867 1-4 NB = 169.8635 1-4 EEL = -2440.6299 VDWAALS = -309.3094 EELEC = -44.9406 EGB = -2302.5817 RESTRAINT = 34.1778 EAMBER (non-restraint) = -3560.9267 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.155 Angle = 0.000 Torsion = 7.023 =============================================================================== NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 554.04 PRESS = 0.0 Etot = -2547.6891 EKtot = 1040.4258 EPtot = -3588.1149 BOND = 367.0036 ANGLE = 521.1481 DIHED = 444.1415 1-4 NB = 169.8143 1-4 EEL = -2470.4616 VDWAALS = -306.8304 EELEC = -182.8629 EGB = -2153.3232 RESTRAINT = 23.2557 EAMBER (non-restraint) = -3611.3706 ------------------------------------------------------------------------------ NMR restraints: Bond = 16.595 Angle = 0.000 Torsion = 6.660 =============================================================================== NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 512.55 PRESS = 0.0 Etot = -2557.3751 EKtot = 962.5152 EPtot = -3519.8903 BOND = 426.1498 ANGLE = 502.6141 DIHED = 429.4195 1-4 NB = 167.5564 1-4 EEL = -2431.6381 VDWAALS = -285.4370 EELEC = 89.0769 EGB = -2450.6921 RESTRAINT = 33.0601 EAMBER (non-restraint) = -3552.9504 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.056 Angle = 0.000 Torsion = 7.004 =============================================================================== 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) = 513.57 PRESS = 0.0 Etot = -2578.5317 EKtot = 964.4394 EPtot = -3542.9710 BOND = 415.8393 ANGLE = 499.9496 DIHED = 418.0409 1-4 NB = 174.6187 1-4 EEL = -2423.2966 VDWAALS = -304.4276 EELEC = -121.0804 EGB = -2238.3472 RESTRAINT = 35.7323 EAMBER (non-restraint) = -3578.7034 ------------------------------------------------------------------------------ NMR restraints: Bond = 27.322 Angle = 0.000 Torsion = 8.410 =============================================================================== NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) = 515.41 PRESS = 0.0 Etot = -2598.8469 EKtot = 967.8782 EPtot = -3566.7251 BOND = 386.1800 ANGLE = 514.4059 DIHED = 443.0182 1-4 NB = 173.6693 1-4 EEL = -2484.9605 VDWAALS = -302.5162 EELEC = 224.9372 EGB = -2554.1395 RESTRAINT = 32.6804 EAMBER (non-restraint) = -3599.4056 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.784 Angle = 0.000 Torsion = 6.896 =============================================================================== NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) = 522.91 PRESS = 0.0 Etot = -2617.6419 EKtot = 981.9786 EPtot = -3599.6205 BOND = 365.1283 ANGLE = 512.8386 DIHED = 406.8706 1-4 NB = 168.5638 1-4 EEL = -2479.9090 VDWAALS = -303.4290 EELEC = 87.7430 EGB = -2405.2201 RESTRAINT = 47.7932 EAMBER (non-restraint) = -3647.4137 ------------------------------------------------------------------------------ NMR restraints: Bond = 39.592 Angle = 0.000 Torsion = 8.202 =============================================================================== NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) = 507.85 PRESS = 0.0 Etot = -2632.5374 EKtot = 953.6922 EPtot = -3586.2296 BOND = 407.3070 ANGLE = 465.1601 DIHED = 441.8007 1-4 NB = 166.2151 1-4 EEL = -2436.7743 VDWAALS = -315.9905 EELEC = 612.8308 EGB = -2962.8581 RESTRAINT = 36.0796 EAMBER (non-restraint) = -3622.3092 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.913 Angle = 0.000 Torsion = 9.166 =============================================================================== NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) = 498.73 PRESS = 0.0 Etot = -2654.0613 EKtot = 936.5667 EPtot = -3590.6280 BOND = 399.7219 ANGLE = 472.8615 DIHED = 448.9423 1-4 NB = 162.3182 1-4 EEL = -2473.9699 VDWAALS = -320.9989 EELEC = 175.4504 EGB = -2487.4808 RESTRAINT = 32.5273 EAMBER (non-restraint) = -3623.1553 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.513 Angle = 0.000 Torsion = 7.015 =============================================================================== 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) = 494.13 PRESS = 0.0 Etot = -2674.2242 EKtot = 927.9223 EPtot = -3602.1465 BOND = 370.3876 ANGLE = 486.0655 DIHED = 449.3642 1-4 NB = 169.9263 1-4 EEL = -2446.9431 VDWAALS = -312.1738 EELEC = 104.7028 EGB = -2451.6142 RESTRAINT = 28.1383 EAMBER (non-restraint) = -3630.2848 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.631 Angle = 0.000 Torsion = 6.507 =============================================================================== NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) = 480.98 PRESS = 0.0 Etot = -2692.6185 EKtot = 903.2243 EPtot = -3595.8427 BOND = 396.0155 ANGLE = 457.6697 DIHED = 425.5943 1-4 NB = 166.6943 1-4 EEL = -2435.7093 VDWAALS = -307.1051 EELEC = -139.4592 EGB = -2200.0246 RESTRAINT = 40.4818 EAMBER (non-restraint) = -3636.3245 ------------------------------------------------------------------------------ NMR restraints: Bond = 33.984 Angle = 0.000 Torsion = 6.497 =============================================================================== NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) = 496.49 PRESS = 0.0 Etot = -2712.9179 EKtot = 932.3601 EPtot = -3645.2779 BOND = 352.8492 ANGLE = 473.5595 DIHED = 421.3914 1-4 NB = 172.5040 1-4 EEL = -2432.3316 VDWAALS = -328.2390 EELEC = 135.7467 EGB = -2478.5814 RESTRAINT = 37.8232 EAMBER (non-restraint) = -3683.1012 ------------------------------------------------------------------------------ NMR restraints: Bond = 31.839 Angle = 0.000 Torsion = 5.984 =============================================================================== NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) = 481.16 PRESS = 0.0 Etot = -2732.6437 EKtot = 903.5728 EPtot = -3636.2165 BOND = 363.6862 ANGLE = 490.5623 DIHED = 423.9639 1-4 NB = 164.2422 1-4 EEL = -2450.3571 VDWAALS = -322.6740 EELEC = -65.8794 EGB = -2268.5655 RESTRAINT = 28.8049 EAMBER (non-restraint) = -3665.0213 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.481 Angle = 0.000 Torsion = 7.323 =============================================================================== NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) = 498.63 PRESS = 0.0 Etot = -2754.0855 EKtot = 936.3678 EPtot = -3690.4532 BOND = 332.2683 ANGLE = 462.2241 DIHED = 433.1483 1-4 NB = 153.6242 1-4 EEL = -2458.2664 VDWAALS = -329.1923 EELEC = 15.9273 EGB = -2337.9161 RESTRAINT = 37.7293 EAMBER (non-restraint) = -3728.1825 ------------------------------------------------------------------------------ NMR restraints: Bond = 29.962 Angle = 0.000 Torsion = 7.767 =============================================================================== 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) = 461.00 PRESS = 0.0 Etot = -2770.6034 EKtot = 865.7156 EPtot = -3636.3190 BOND = 367.8986 ANGLE = 451.0194 DIHED = 446.8232 1-4 NB = 170.9818 1-4 EEL = -2467.2240 VDWAALS = -312.7608 EELEC = 211.3973 EGB = -2534.9098 RESTRAINT = 30.4552 EAMBER (non-restraint) = -3666.7742 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.843 Angle = 0.000 Torsion = 7.612 =============================================================================== NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) = 474.26 PRESS = 0.0 Etot = -2791.1805 EKtot = 890.6200 EPtot = -3681.8005 BOND = 369.6304 ANGLE = 452.1446 DIHED = 415.4616 1-4 NB = 175.8109 1-4 EEL = -2474.3053 VDWAALS = -325.8681 EELEC = 52.7128 EGB = -2369.6278 RESTRAINT = 22.2405 EAMBER (non-restraint) = -3704.0410 ------------------------------------------------------------------------------ NMR restraints: Bond = 15.488 Angle = 0.000 Torsion = 6.753 =============================================================================== NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) = 466.24 PRESS = 0.0 Etot = -2815.5161 EKtot = 875.5590 EPtot = -3691.0751 BOND = 340.0147 ANGLE = 442.1786 DIHED = 429.6795 1-4 NB = 167.2254 1-4 EEL = -2439.5898 VDWAALS = -312.8586 EELEC = -301.3038 EGB = -2047.8259 RESTRAINT = 31.4048 EAMBER (non-restraint) = -3722.4799 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.488 Angle = 0.000 Torsion = 5.917 =============================================================================== NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) = 465.06 PRESS = 0.0 Etot = -2835.9946 EKtot = 873.3278 EPtot = -3709.3224 BOND = 361.5506 ANGLE = 465.3244 DIHED = 403.8335 1-4 NB = 169.2038 1-4 EEL = -2487.1353 VDWAALS = -327.4441 EELEC = -257.7173 EGB = -2063.6495 RESTRAINT = 26.7115 EAMBER (non-restraint) = -3736.0339 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.027 Angle = 0.000 Torsion = 6.685 =============================================================================== NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) = 455.34 PRESS = 0.0 Etot = -2852.6193 EKtot = 855.0840 EPtot = -3707.7034 BOND = 365.6101 ANGLE = 429.8199 DIHED = 402.1998 1-4 NB = 165.6607 1-4 EEL = -2426.6879 VDWAALS = -311.8248 EELEC = 87.9368 EGB = -2444.3562 RESTRAINT = 23.9382 EAMBER (non-restraint) = -3731.6415 ------------------------------------------------------------------------------ NMR restraints: Bond = 17.630 Angle = 0.000 Torsion = 6.308 =============================================================================== 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) = 435.35 PRESS = 0.0 Etot = -2875.7059 EKtot = 817.5472 EPtot = -3693.2532 BOND = 348.9304 ANGLE = 425.0338 DIHED = 417.6917 1-4 NB = 171.7854 1-4 EEL = -2397.6226 VDWAALS = -293.9916 EELEC = -127.0970 EGB = -2262.4387 RESTRAINT = 24.4554 EAMBER (non-restraint) = -3717.7086 ------------------------------------------------------------------------------ NMR restraints: Bond = 17.295 Angle = 0.000 Torsion = 7.161 =============================================================================== NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) = 442.38 PRESS = 0.0 Etot = -2898.9595 EKtot = 830.7433 EPtot = -3729.7028 BOND = 323.5437 ANGLE = 444.1363 DIHED = 422.0189 1-4 NB = 172.0508 1-4 EEL = -2470.9571 VDWAALS = -300.8108 EELEC = -63.5651 EGB = -2289.0639 RESTRAINT = 32.9443 EAMBER (non-restraint) = -3762.6471 ------------------------------------------------------------------------------ NMR restraints: Bond = 25.439 Angle = 0.000 Torsion = 7.505 =============================================================================== NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) = 448.77 PRESS = 0.0 Etot = -2920.1698 EKtot = 842.7476 EPtot = -3762.9174 BOND = 292.7443 ANGLE = 419.8035 DIHED = 411.5537 1-4 NB = 170.2829 1-4 EEL = -2422.6062 VDWAALS = -289.6106 EELEC = -291.6227 EGB = -2074.0451 RESTRAINT = 20.5828 EAMBER (non-restraint) = -3783.5002 ------------------------------------------------------------------------------ NMR restraints: Bond = 13.698 Angle = 0.000 Torsion = 6.884 =============================================================================== NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) = 428.75 PRESS = 0.0 Etot = -2941.2318 EKtot = 805.1455 EPtot = -3746.3773 BOND = 314.4348 ANGLE = 437.4353 DIHED = 413.0846 1-4 NB = 173.5367 1-4 EEL = -2455.9264 VDWAALS = -298.0408 EELEC = -159.4679 EGB = -2195.1808 RESTRAINT = 23.7471 EAMBER (non-restraint) = -3770.1244 ------------------------------------------------------------------------------ NMR restraints: Bond = 16.268 Angle = 0.000 Torsion = 7.479 =============================================================================== NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) = 405.35 PRESS = 0.0 Etot = -2964.3389 EKtot = 761.2091 EPtot = -3725.5480 BOND = 327.4290 ANGLE = 441.7654 DIHED = 417.0910 1-4 NB = 165.6104 1-4 EEL = -2459.9060 VDWAALS = -300.5455 EELEC = -97.2784 EGB = -2254.4751 RESTRAINT = 34.7611 EAMBER (non-restraint) = -3760.3092 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.689 Angle = 0.000 Torsion = 8.072 =============================================================================== 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 = 16000 TIME(PS) = 16.000 TEMP(K) = 418.68 PRESS = 0.0 Etot = -2986.2866 EKtot = 786.2317 EPtot = -3772.5182 BOND = 291.6405 ANGLE = 430.8744 DIHED = 411.2266 1-4 NB = 156.6132 1-4 EEL = -2436.3203 VDWAALS = -304.6525 EELEC = -302.4654 EGB = -2044.7415 RESTRAINT = 25.3067 EAMBER (non-restraint) = -3797.8249 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.310 Angle = 0.000 Torsion = 5.996 =============================================================================== NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) = 388.26 PRESS = 0.0 Etot = -3005.3241 EKtot = 729.1031 EPtot = -3734.4272 BOND = 325.9644 ANGLE = 428.4252 DIHED = 406.3297 1-4 NB = 171.0967 1-4 EEL = -2432.1695 VDWAALS = -294.4465 EELEC = -0.7631 EGB = -2366.5928 RESTRAINT = 27.7286 EAMBER (non-restraint) = -3762.1558 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.542 Angle = 0.000 Torsion = 6.187 =============================================================================== NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) = 412.79 PRESS = 0.0 Etot = -3028.9235 EKtot = 775.1753 EPtot = -3804.0988 BOND = 299.7769 ANGLE = 381.9774 DIHED = 400.8905 1-4 NB = 163.3778 1-4 EEL = -2427.1064 VDWAALS = -296.3583 EELEC = 119.3580 EGB = -2472.9107 RESTRAINT = 26.8960 EAMBER (non-restraint) = -3830.9948 ------------------------------------------------------------------------------ NMR restraints: Bond = 21.577 Angle = 0.000 Torsion = 5.319 =============================================================================== NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) = 393.15 PRESS = 0.0 Etot = -3051.5981 EKtot = 738.2899 EPtot = -3789.8880 BOND = 303.5120 ANGLE = 435.9343 DIHED = 410.6970 1-4 NB = 160.8666 1-4 EEL = -2470.9613 VDWAALS = -296.4452 EELEC = -161.2827 EGB = -2189.9218 RESTRAINT = 17.7131 EAMBER (non-restraint) = -3807.6011 ------------------------------------------------------------------------------ NMR restraints: Bond = 11.789 Angle = 0.000 Torsion = 5.924 =============================================================================== NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) = 372.79 PRESS = 0.0 Etot = -3073.4026 EKtot = 700.0569 EPtot = -3773.4595 BOND = 291.8809 ANGLE = 414.9291 DIHED = 419.2162 1-4 NB = 169.5363 1-4 EEL = -2445.8644 VDWAALS = -301.0683 EELEC = 67.6334 EGB = -2416.2845 RESTRAINT = 26.5617 EAMBER (non-restraint) = -3800.0212 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.190 Angle = 0.000 Torsion = 7.372 =============================================================================== 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) = 384.40 PRESS = 0.0 Etot = -3098.2396 EKtot = 721.8676 EPtot = -3820.1072 BOND = 270.1422 ANGLE = 405.6158 DIHED = 405.4174 1-4 NB = 163.9712 1-4 EEL = -2458.5118 VDWAALS = -304.8198 EELEC = 55.2897 EGB = -2383.9596 RESTRAINT = 26.7477 EAMBER (non-restraint) = -3846.8549 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.070 Angle = 0.000 Torsion = 6.678 =============================================================================== NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) = 379.38 PRESS = 0.0 Etot = -3118.2597 EKtot = 712.4386 EPtot = -3830.6982 BOND = 304.7473 ANGLE = 381.3348 DIHED = 397.0878 1-4 NB = 162.5820 1-4 EEL = -2460.9296 VDWAALS = -300.2491 EELEC = -28.4996 EGB = -2319.4847 RESTRAINT = 32.7129 EAMBER (non-restraint) = -3863.4111 ------------------------------------------------------------------------------ NMR restraints: Bond = 26.149 Angle = 0.000 Torsion = 6.564 =============================================================================== NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) = 354.48 PRESS = 0.0 Etot = -3139.7928 EKtot = 665.6781 EPtot = -3805.4708 BOND = 308.5615 ANGLE = 398.7776 DIHED = 398.9794 1-4 NB = 164.2773 1-4 EEL = -2429.8426 VDWAALS = -305.4203 EELEC = -320.6984 EGB = -2048.9207 RESTRAINT = 28.8154 EAMBER (non-restraint) = -3834.2862 ------------------------------------------------------------------------------ NMR restraints: Bond = 22.043 Angle = 0.000 Torsion = 6.772 =============================================================================== NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) = 370.20 PRESS = 0.0 Etot = -3164.9562 EKtot = 695.1922 EPtot = -3860.1484 BOND = 283.4248 ANGLE = 373.5404 DIHED = 402.6021 1-4 NB = 167.0089 1-4 EEL = -2447.6737 VDWAALS = -312.4989 EELEC = -290.0072 EGB = -2062.2367 RESTRAINT = 25.6918 EAMBER (non-restraint) = -3885.8403 ------------------------------------------------------------------------------ NMR restraints: Bond = 19.019 Angle = 0.000 Torsion = 6.673 =============================================================================== NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) = 359.73 PRESS = 0.0 Etot = -3188.6098 EKtot = 675.5351 EPtot = -3864.1450 BOND = 274.3522 ANGLE = 353.2755 DIHED = 412.6611 1-4 NB = 160.3126 1-4 EEL = -2417.8964 VDWAALS = -298.5781 EELEC = -126.5854 EGB = -2246.5997 RESTRAINT = 24.9133 EAMBER (non-restraint) = -3889.0582 ------------------------------------------------------------------------------ NMR restraints: Bond = 18.269 Angle = 0.000 Torsion = 6.645 =============================================================================== 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) = 358.08 PRESS = 0.0 Etot = -3211.9982 EKtot = 672.4350 EPtot = -3884.4332 BOND = 275.1844 ANGLE = 369.6629 DIHED = 382.3184 1-4 NB = 163.8441 1-4 EEL = -2440.7385 VDWAALS = -299.5422 EELEC = -142.4122 EGB = -2215.3435 RESTRAINT = 22.5934 EAMBER (non-restraint) = -3907.0266 ------------------------------------------------------------------------------ NMR restraints: Bond = 15.710 Angle = 0.000 Torsion = 6.884 =============================================================================== NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) = 312.00 PRESS = 0.0 Etot = -3332.5489 EKtot = 585.9046 EPtot = -3918.4535 BOND = 286.8932 ANGLE = 335.5454 DIHED = 387.4011 1-4 NB = 163.2126 1-4 EEL = -2451.2814 VDWAALS = -297.4354 EELEC = -389.4258 EGB = -1980.5322 RESTRAINT = 27.1691 EAMBER (non-restraint) = -3945.6225 ------------------------------------------------------------------------------ NMR restraints: Bond = 20.957 Angle = 0.000 Torsion = 6.212 =============================================================================== NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) = 271.15 PRESS = 0.0 Etot = -3444.9952 EKtot = 509.1824 EPtot = -3954.1776 BOND = 244.9726 ANGLE = 354.6773 DIHED = 384.1836 1-4 NB = 163.8684 1-4 EEL = -2457.8502 VDWAALS = -302.8901 EELEC = -288.6087 EGB = -2068.8179 RESTRAINT = 16.2875 EAMBER (non-restraint) = -3970.4651 ------------------------------------------------------------------------------ NMR restraints: Bond = 9.800 Angle = 0.000 Torsion = 6.487 =============================================================================== NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) = 267.82 PRESS = 0.0 Etot = -3548.6066 EKtot = 502.9409 EPtot = -4051.5476 BOND = 201.8946 ANGLE = 298.7544 DIHED = 371.8341 1-4 NB = 156.9443 1-4 EEL = -2427.2847 VDWAALS = -319.6348 EELEC = 179.4606 EGB = -2537.4352 RESTRAINT = 23.9192 EAMBER (non-restraint) = -4075.4667 ------------------------------------------------------------------------------ NMR restraints: Bond = 17.700 Angle = 0.000 Torsion = 6.220 =============================================================================== NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) = 253.25 PRESS = 0.0 Etot = -3644.1511 EKtot = 475.5822 EPtot = -4119.7333 BOND = 192.7357 ANGLE = 272.4052 DIHED = 363.9093 1-4 NB = 164.6168 1-4 EEL = -2461.7868 VDWAALS = -319.8581 EELEC = 251.2525 EGB = -2597.0041 RESTRAINT = 13.9962 EAMBER (non-restraint) = -4133.7295 ------------------------------------------------------------------------------ NMR restraints: Bond = 8.313 Angle = 0.000 Torsion = 5.683 =============================================================================== 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) = 226.85 PRESS = 0.0 Etot = -3729.1030 EKtot = 425.9965 EPtot = -4155.0995 BOND = 175.2707 ANGLE = 257.4510 DIHED = 354.4952 1-4 NB = 153.2291 1-4 EEL = -2442.0011 VDWAALS = -321.0026 EELEC = 1.6211 EGB = -2354.1121 RESTRAINT = 19.9494 EAMBER (non-restraint) = -4175.0489 ------------------------------------------------------------------------------ NMR restraints: Bond = 13.513 Angle = 0.000 Torsion = 6.436 =============================================================================== NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) = 74.98 PRESS = 0.0 Etot = -4251.2746 EKtot = 140.8000 EPtot = -4392.0746 BOND = 85.4274 ANGLE = 157.2948 DIHED = 323.7342 1-4 NB = 151.1102 1-4 EEL = -2429.3116 VDWAALS = -327.2911 EELEC = -92.2788 EGB = -2275.3103 RESTRAINT = 14.5506 EAMBER (non-restraint) = -4406.6252 ------------------------------------------------------------------------------ NMR restraints: Bond = 8.438 Angle = 0.000 Torsion = 6.113 =============================================================================== NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) = 24.49 PRESS = 0.0 Etot = -4451.7373 EKtot = 45.9804 EPtot = -4497.7177 BOND = 47.6073 ANGLE = 117.9716 DIHED = 311.6233 1-4 NB = 145.0597 1-4 EEL = -2422.7743 VDWAALS = -337.6069 EELEC = -60.2022 EGB = -2310.9024 RESTRAINT = 11.5064 EAMBER (non-restraint) = -4509.2241 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.939 Angle = 0.000 Torsion = 5.567 =============================================================================== NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) = 7.28 PRESS = 0.0 Etot = -4519.2062 EKtot = 13.6732 EPtot = -4532.8794 BOND = 35.3176 ANGLE = 105.8710 DIHED = 308.4128 1-4 NB = 145.4633 1-4 EEL = -2433.0432 VDWAALS = -342.3809 EELEC = 20.3125 EGB = -2383.8109 RESTRAINT = 10.9784 EAMBER (non-restraint) = -4543.8578 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.318 Angle = 0.000 Torsion = 5.660 =============================================================================== NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) = 2.94 PRESS = 0.0 Etot = -4536.0759 EKtot = 5.5196 EPtot = -4541.5956 BOND = 32.5917 ANGLE = 101.6753 DIHED = 306.6291 1-4 NB = 145.1162 1-4 EEL = -2429.1552 VDWAALS = -343.8295 EELEC = -7.9745 EGB = -2357.4921 RESTRAINT = 10.8435 EAMBER (non-restraint) = -4552.4390 ------------------------------------------------------------------------------ NMR restraints: Bond = 5.278 Angle = 0.000 Torsion = 5.565 =============================================================================== 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) = 1.71 PRESS = 0.0 Etot = -4541.4623 EKtot = 3.2038 EPtot = -4544.6661 BOND = 29.8161 ANGLE = 102.1874 DIHED = 305.0233 1-4 NB = 144.4986 1-4 EEL = -2428.1061 VDWAALS = -344.0501 EELEC = 76.5459 EGB = -2441.1062 RESTRAINT = 10.5249 EAMBER (non-restraint) = -4555.1910 ------------------------------------------------------------------------------ NMR restraints: Bond = 4.955 Angle = 0.000 Torsion = 5.570 =============================================================================== 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) = 476.06 PRESS = 0.0 Etot = -2739.4734 EKtot = 894.0001 EPtot = -3633.4735 BOND = 337.0444 ANGLE = 462.2489 DIHED = 437.7872 1-4 NB = 171.3151 1-4 EEL = -2446.2415 VDWAALS = -287.5439 EELEC = 75.9499 EGB = -2424.4304 RESTRAINT = 40.3970 EAMBER (non-restraint) = -3673.8705 ------------------------------------------------------------------------------ NMR restraints: Bond = 4.955 Angle = 0.000 Torsion = 5.570 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) = 143.38 PRESS = 0.0 Etot = 554.1046 EKtot = 269.2459 EPtot = 288.5360 BOND = 100.2098 ANGLE = 115.2151 DIHED = 46.1952 1-4 NB = 11.6939 1-4 EEL = 21.3658 VDWAALS = 29.3388 EELEC = 272.2184 EGB = 269.0971 RESTRAINT = 15.5480 EAMBER (non-restraint) = 272.9880 ------------------------------------------------------------------------------ NMR restraints on final step: ------------------------------------------------------------------------------ Final Restraint Analysis for coords: gcg_b.gbann.x Restraints, deviations, and energy contributions: pencut = 0.00 ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ H1' DG5 1 -- H3' DG5 1: 3.839 4.600 0.000 0.000 d 0: 0 H2'2 DG5 1 -- H2'1 DC 2: 4.204 6.000 0.000 0.000 d 0: 0 H3' DG5 1 -- H2'1 DG5 1: 2.331 2.900 0.000 0.000 d 0: 0 H3' DG5 1 -- H2'2 DG5 1: 2.747 3.200 0.000 0.000 d 0: 0 H3' DG5 1 -- H4' DG5 1: 2.829 3.300 0.000 0.000 d 0: 0 H4' DG5 1 -- H2'2 DG5 1: 3.997 4.100 0.000 0.000 d 0: 0 H8 DG5 1 -- H5 DC 2: 3.882 6.000 0.000 0.000 d 0: 0 H1' DC 2 -- H2'1 DC 2: 3.030 3.400 0.000 0.000 d 0: 0 H1' DC 2 -- H2'2 DC 2: 2.368 2.900 0.000 0.000 d 0: 0 H1' DC 2 -- H3' DC 2: 3.886 4.200 0.000 0.000 d 0: 0 H1' DC 2 -- H4' DC 2: 2.634 3.300 0.000 0.000 d 0: 0 H1' DC 2 -- H3' DG 3: 6.013 6.000 0.013 0.005 d 0: 0 H1' DC 2 -- H4' DG 3: 4.682 6.000 0.000 0.000 d 0: 0 H2'2 DC 2 -- H2'1 DC 2: 1.769 1.800 0.031 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: 2.936 3.100 0.000 0.000 d 0: 0 H4' DC 2 -- H2'2 DG5 1: 4.825 6.000 0.000 0.000 d 0: 0 H4' DC 2 -- H2'1 DC 2: 3.725 3.600 0.125 0.501 d 0: 0 H5 DC 2 -- H2'1 DG5 1: 3.646 3.900 0.000 0.000 d 0: 0 H5 DC 2 -- H2'2 DG5 1: 3.612 3.700 0.000 0.000 d 0: 0 H5 DC 2 -- H2'1 DC 2: 4.378 4.800 0.000 0.000 d 0: 0 H6 DC 2 -- H1' DG5 1: 3.670 3.800 0.000 0.000 d 0: 0 H6 DC 2 -- H2'1 DG5 1: 3.567 4.000 0.000 0.000 d 0: 0 H6 DC 2 -- H2'2 DG5 1: 2.308 3.200 0.000 0.000 d 0: 0 H6 DC 2 -- H1' DC 2: 3.649 6.000 0.000 0.000 d 0: 0 H6 DC 2 -- H2'1 DC 2: 2.329 2.400 0.000 0.000 d 0: 0 H6 DC 2 -- H2'2 DC 2: 3.785 6.000 0.000 0.000 d 0: 0 H6 DC 2 -- H3' DC 2: 3.564 3.500 0.064 0.132 d 0: 0 H6 DC 2 -- H4' DC 2: 4.307 4.200 0.107 0.364 d 0: 0 H6 DC 2 -- H5 DC 2: 2.525 2.900 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DC 2: 5.911 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DG 3: 3.046 3.200 0.000 0.000 d 0: 0 H1' DG 3 -- H2'2 DG 3: 2.401 2.700 0.000 0.000 d 0: 0 H1' DG 3 -- H3' DG 3: 3.754 4.300 0.000 0.000 d 0: 0 H1' DG 3 -- H4' DG 3: 2.748 3.500 0.000 0.000 d 0: 0 H1' DG 3 -- H2'1 DT 4: 5.642 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- H4' DT 4: 4.936 6.000 0.000 0.000 d 0: 0 H1' DG 3 -- *H73 DT 4: 4.823 7.210 0.000 0.000 d 0: 0 H2'1 DG 3 -- *H73 DT 4: 3.476 4.560 0.000 0.000 d 0: 0 H2'2 DG 3 -- H2'1 DT 4: 4.385 5.500 0.000 0.000 d 0: 0 H2'2 DG 3 -- *H73 DT 4: 3.336 4.560 0.000 0.000 d 0: 0 H3' DG 3 -- H2'2 DC 2: 4.307 6.000 0.000 0.000 d 0: 0 H3' DG 3 -- H2'1 DG 3: 2.332 2.900 0.000 0.000 d 0: 0 H3' DG 3 -- H4' DG 3: 2.885 4.100 0.000 0.000 d 0: 0 H3' DG 3 -- *H73 DT 4: 5.755 7.210 0.000 0.000 d 0: 0 H4' DG 3 -- H2'2 DC 2: 4.189 6.000 0.000 0.000 d 0: 0 H4' DG 3 -- H2'1 DG 3: 3.811 4.600 0.000 0.000 d 0: 0 H4' DG 3 -- H2'2 DG 3: 3.852 3.900 0.000 0.000 d 0: 0 H8 DG 3 -- H1' DC 2: 4.009 4.000 0.009 0.003 d 0: 0 H8 DG 3 -- H2'1 DC 2: 2.679 3.600 0.000 0.000 d 0: 0 H8 DG 3 -- H2'2 DC 2: 2.409 3.300 0.000 0.000 d 0: 0 H8 DG 3 -- H3' DC 2: 4.590 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H4' DC 2: 5.781 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H1' DG 3: 3.911 4.200 0.000 0.000 d 0: 0 H8 DG 3 -- H2'1 DG 3: 2.596 2.700 0.000 0.000 d 0: 0 H8 DG 3 -- H2'2 DG 3: 3.906 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- H3' DG 3: 4.578 4.900 0.000 0.000 d 0: 0 H8 DG 3 -- H4' DG 3: 4.993 6.000 0.000 0.000 d 0: 0 H8 DG 3 -- *H73 DT 4: 3.851 4.680 0.000 0.000 d 0: 0 H1' DT 4 -- H2'1 DT 4: 3.028 4.500 0.000 0.000 d 0: 0 H1' DT 4 -- H2'2 DT 4: 2.347 2.900 0.000 0.000 d 0: 0 H1' DT 4 -- H3' DT 4: 3.856 5.600 0.000 0.000 d 0: 0 H1' DT 4 -- H4' DT 4: 2.771 3.500 0.000 0.000 d 0: 0 H1' DT 4 -- H2'1 DT 5: 5.981 6.000 0.000 0.000 d 0: 0 H1' DT 4 -- H3' DT 5: 6.008 6.000 0.008 0.002 d 0: 0 H1' DT 4 -- *H73 DT 5: 5.493 7.210 0.000 0.000 d 0: 0 H2'1 DT 4 -- *H73 DT 4: 4.835 7.210 0.000 0.000 d 0: 0 H2'2 DT 4 -- H2'2 DT 5: 5.449 6.000 0.000 0.000 d 0: 0 H2'2 DT 4 -- *H73 DT 5: 3.810 5.040 0.000 0.000 d 0: 0 H3' DT 4 -- H2'1 DT 4: 2.221 2.800 0.000 0.000 d 0: 0 H3' DT 4 -- H2'2 DT 4: 2.833 3.200 0.000 0.000 d 0: 0 H3' DT 4 -- H4' DT 4: 2.942 3.200 0.000 0.000 d 0: 0 H3' DT 4 -- *H73 DT 5: 4.932 5.520 0.000 0.000 d 0: 0 H4' DT 4 -- H2'1 DT 4: 3.835 3.800 0.035 0.040 d 0: 0 H4' DT 4 -- H2'2 DT 4: 3.687 3.800 0.000 0.000 d 0: 0 H6 DT 4 -- H1' DG 3: 3.719 3.700 0.019 0.012 d 0: 0 H6 DT 4 -- H2'1 DG 3: 3.918 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H2'2 DG 3: 2.553 2.900 0.000 0.000 d 0: 0 H6 DT 4 -- H3' DG 3: 5.309 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H4' DG 3: 6.037 6.000 0.037 0.044 d 0: 0 H6 DT 4 -- H1' DT 4: 3.702 3.900 0.000 0.000 d 0: 0 H6 DT 4 -- H2'1 DT 4: 2.497 2.600 0.000 0.000 d 0: 0 H6 DT 4 -- H2'2 DT 4: 3.923 6.000 0.000 0.000 d 0: 0 H6 DT 4 -- H3' DT 4: 3.845 3.800 0.045 0.066 d 0: 0 H6 DT 4 -- H4' DT 4: 4.464 5.700 0.000 0.000 d 0: 0 H6 DT 4 -- *H73 DT 4: 2.753 3.960 0.000 0.000 d 0: 0 H6 DT 4 -- *H73 DT 5: 3.951 4.560 0.000 0.000 d 0: 0 H1' DT 5 -- H2'1 DT 5: 3.030 4.300 0.000 0.000 d 0: 0 H1' DT 5 -- H2'2 DT 5: 2.341 2.700 0.000 0.000 d 0: 0 H1' DT 5 -- H3' DT 5: 3.891 4.000 0.000 0.000 d 0: 0 H1' DT 5 -- H4' DT 5: 2.635 3.000 0.000 0.000 d 0: 0 H1' DT 5 -- H2'1 DA 6: 5.756 6.000 0.000 0.000 d 0: 0 H1' DT 5 -- H3' DA 6: 6.002 6.000 0.002 0.000 d 0: 0 H1' DT 5 -- H4' DA 6: 4.617 6.000 0.000 0.000 d 0: 0 H2'2 DT 5 -- H2'1 DT 5: 1.773 1.800 0.027 0.000 d 0: 0 H3' DT 5 -- H2'2 DT 5: 2.880 3.100 0.000 0.000 d 0: 0 H3' DT 5 -- H4' DT 5: 2.958 6.000 0.000 0.000 d 0: 0 H4' DT 5 -- H2'2 DT 5: 3.528 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H1' DT 4: 4.099 4.300 0.000 0.000 d 0: 0 H6 DT 5 -- H2'1 DT 4: 3.023 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H2'2 DT 4: 2.261 2.900 0.000 0.000 d 0: 0 H6 DT 5 -- H4' DT 4: 5.938 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H1' DT 5: 3.628 4.000 0.000 0.000 d 0: 0 H6 DT 5 -- H2'1 DT 5: 2.486 2.700 0.000 0.000 d 0: 0 H6 DT 5 -- H2'2 DT 5: 3.895 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H3' DT 5: 3.627 6.000 0.000 0.000 d 0: 0 H6 DT 5 -- H4' DT 5: 4.268 4.100 0.168 0.903 d 0: 0 H6 DT 5 -- *H73 DT 5: 2.759 3.960 0.000 0.000 d 0: 0 H1' DA 6 -- H2'2 DA 6: 2.384 2.700 0.000 0.000 d 0: 0 H1' DA 6 -- H3' DA 6: 3.845 4.100 0.000 0.000 d 0: 0 H1' DA 6 -- H4' DA 6: 2.715 3.400 0.000 0.000 d 0: 0 H3' DA 6 -- H2'1 DT 5: 5.845 6.000 0.000 0.000 d 0: 0 H3' DA 6 -- H2'2 DT 5: 4.359 6.000 0.000 0.000 d 0: 0 H3' DA 6 -- H2'1 DA 6: 2.269 2.800 0.000 0.000 d 0: 0 H3' DA 6 -- H2'2 DA 6: 2.825 3.000 0.000 0.000 d 0: 0 H3' DA 6 -- H4' DA 6: 2.944 3.100 0.000 0.000 d 0: 0 H4' DA 6 -- H2'2 DT 5: 4.216 4.500 0.000 0.000 d 0: 0 H4' DA 6 -- H2'1 DA 6: 3.833 6.500 0.000 0.000 d 0: 0 H8 DA 6 -- H1' DT 5: 3.986 4.700 0.000 0.000 d 0: 0 H8 DA 6 -- H2'1 DT 5: 2.902 4.200 0.000 0.000 d 0: 0 H8 DA 6 -- H2'2 DT 5: 2.437 3.700 0.000 0.000 d 0: 0 H8 DA 6 -- H3' DT 5: 4.827 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H4' DT 5: 5.860 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H1' DA 6: 3.870 5.000 0.000 0.000 d 0: 0 H8 DA 6 -- H2'1 DA 6: 2.804 2.800 0.004 0.001 d 0: 0 H8 DA 6 -- H2'2 DA 6: 4.168 6.000 0.000 0.000 d 0: 0 H8 DA 6 -- H3' DA 6: 4.374 5.800 0.000 0.000 d 0: 0 H8 DA 6 -- H4' DA 6: 4.799 6.000 0.000 0.000 d 0: 0 H1' DA 7 -- H2'1 DA 7: 3.042 3.500 0.000 0.000 d 0: 0 H1' DA 7 -- H3' DA 7: 3.901 5.200 0.000 0.000 d 0: 0 H1' DA 7 -- H4' DA 7: 3.266 3.400 0.000 0.000 d 0: 0 H1' DA 7 -- H2'1 DC 8: 5.224 6.000 0.000 0.000 d 0: 0 H1' DA 7 -- H4' DC 8: 4.017 4.000 0.017 0.009 d 0: 0 H2 DA 7 -- H2 DA 6: 3.928 4.200 0.000 0.000 d 0: 0 H2 DA 7 -- H1' DC 8: 3.818 4.600 0.000 0.000 d 0: 0 H2'2 DA 7 -- H2'1 DC 8: 4.212 4.300 0.000 0.000 d 0: 0 H2'2 DA 7 -- H2'2 DC 8: 5.552 6.000 0.000 0.000 d 0: 0 H3' DA 7 -- H2'1 DA 7: 2.321 2.900 0.000 0.000 d 0: 0 H3' DA 7 -- H2'2 DA 7: 2.753 2.900 0.000 0.000 d 0: 0 H3' DA 7 -- H4' DA 7: 2.800 2.900 0.000 0.000 d 0: 0 H4' DA 7 -- H2'2 DA 6: 5.062 6.000 0.000 0.000 d 0: 0 H4' DA 7 -- H2'1 DA 7: 3.843 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H1' DA 6: 4.373 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H2'1 DA 6: 3.842 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H2'2 DA 6: 2.483 3.300 0.000 0.000 d 0: 0 H8 DA 7 -- H4' DA 6: 6.010 6.000 0.010 0.003 d 0: 0 H8 DA 7 -- H1' DA 7: 3.925 4.700 0.000 0.000 d 0: 0 H8 DA 7 -- H2'1 DA 7: 2.382 2.800 0.000 0.000 d 0: 0 H8 DA 7 -- H2'2 DA 7: 3.856 4.200 0.000 0.000 d 0: 0 H8 DA 7 -- H3' DA 7: 4.215 4.900 0.000 0.000 d 0: 0 H8 DA 7 -- H4' DA 7: 4.782 6.000 0.000 0.000 d 0: 0 H8 DA 7 -- H5 DC 8: 3.866 4.000 0.000 0.000 d 0: 0 H1' DC 8 -- H2'1 DC 8: 3.045 3.500 0.000 0.000 d 0: 0 H1' DC 8 -- H2'2 DC 8: 2.339 2.800 0.000 0.000 d 0: 0 H1' DC 8 -- H4' DC 8: 2.580 3.200 0.000 0.000 d 0: 0 H1' DC 8 -- H2'1 DG 9: 4.729 6.000 0.000 0.000 d 0: 0 H1' DC 8 -- H4' DG 9: 5.946 6.000 0.000 0.000 d 0: 0 H2'2 DC 8 -- H2'1 DC 8: 1.742 1.800 0.058 0.000 d 0: 0 H3' DC 8 -- H2'1 DA 7: 5.988 6.000 0.000 0.000 d 0: 0 H3' DC 8 -- H2'1 DC 8: 2.186 3.100 0.000 0.000 d 0: 0 H3' DC 8 -- H2'2 DC 8: 2.881 3.500 0.000 0.000 d 0: 0 H4' DC 8 -- H2'1 DC 8: 3.833 3.800 0.033 0.035 d 0: 0 H4' DC 8 -- H2'2 DC 8: 3.565 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'1 DA 7: 3.629 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'2 DA 7: 3.741 3.800 0.000 0.000 d 0: 0 H5 DC 8 -- H2'1 DC 8: 4.697 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H1' DA 7: 3.463 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DA 7: 3.333 4.100 0.000 0.000 d 0: 0 H6 DC 8 -- H2'2 DA 7: 2.225 3.000 0.000 0.000 d 0: 0 H6 DC 8 -- H3' DA 7: 4.906 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H4' DA 7: 6.047 6.000 0.047 0.069 d 0: 0 H6 DC 8 -- H1' DC 8: 3.686 3.900 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DC 8: 2.642 2.800 0.000 0.000 d 0: 0 H6 DC 8 -- H2'2 DC 8: 3.965 3.900 0.065 0.135 d 0: 0 H6 DC 8 -- H3' DC 8: 3.785 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H4' DC 8: 4.492 6.000 0.000 0.000 d 0: 0 H6 DC 8 -- H5 DC 8: 2.480 2.800 0.000 0.000 d 0: 0 H6 DC 8 -- H2'1 DG 9: 5.276 6.000 0.000 0.000 d 0: 0 H1' DG 9 -- H2'2 DG 9: 2.413 2.800 0.000 0.000 d 0: 0 H1' DG 9 -- H3' DG 9: 3.728 3.900 0.000 0.000 d 0: 0 H1' DG 9 -- H4' DG 9: 2.734 3.600 0.000 0.000 d 0: 0 H1' DG 9 -- H3' DC3 10: 5.207 6.000 0.000 0.000 d 0: 0 H1' DG 9 -- H4' DC3 10: 4.514 6.000 0.000 0.000 d 0: 0 H3' DG 9 -- H2'1 DC 8: 4.498 4.400 0.098 0.306 d 0: 0 H3' DG 9 -- H2'2 DC 8: 3.550 6.000 0.000 0.000 d 0: 0 H3' DG 9 -- H2'1 DG 9: 2.260 3.100 0.000 0.000 d 0: 0 H3' DG 9 -- H2'2 DG 9: 2.742 3.200 0.000 0.000 d 0: 0 H3' DG 9 -- H4' DG 9: 2.918 3.200 0.000 0.000 d 0: 0 H4' DG 9 -- H2'2 DC 8: 4.455 6.000 0.000 0.000 d 0: 0 H4' DG 9 -- H2'1 DG 9: 3.824 4.600 0.000 0.000 d 0: 0 H8 DG 9 -- H1' DC 8: 4.542 5.600 0.000 0.000 d 0: 0 H8 DG 9 -- H2'1 DC 8: 2.363 3.800 0.000 0.000 d 0: 0 H8 DG 9 -- H2'2 DC 8: 2.934 3.800 0.000 0.000 d 0: 0 H8 DG 9 -- H3' DC 8: 4.377 6.000 0.000 0.000 d 0: 0 H8 DG 9 -- H4' DC 8: 6.051 6.000 0.051 0.085 d 0: 0 H8 DG 9 -- H1' DG 9: 3.787 5.800 0.000 0.000 d 0: 0 H8 DG 9 -- H2'1 DG 9: 2.235 2.900 0.000 0.000 d 0: 0 H8 DG 9 -- H2'2 DG 9: 3.065 3.600 0.000 0.000 d 0: 0 H8 DG 9 -- H3' DG 9: 4.490 4.600 0.000 0.000 d 0: 0 H8 DG 9 -- H4' DG 9: 5.456 6.000 0.000 0.000 d 0: 0 H8 DG 9 -- H5 DC3 10: 3.871 5.200 0.000 0.000 d 0: 0 H1' DC3 10 -- H3' DC3 10: 3.826 4.900 0.000 0.000 d 0: 0 H1' DC3 10 -- H4' DC3 10: 3.257 3.300 0.000 0.000 d 0: 0 H1' DC3 10 -- *H2'2 DC3 10: 2.451 2.920 0.000 0.000 d 0: 0 H3' DC3 10 -- H2'2 DG 9: 5.101 6.000 0.000 0.000 d 0: 0 H3' DC3 10 -- H4' DC3 10: 3.049 3.100 0.000 0.000 d 0: 0 H3' DC3 10 -- *H2'2 DC3 10: 2.588 3.140 0.000 0.000 d 0: 0 H5 DC3 10 -- H2'1 DG 9: 4.517 6.000 0.000 0.000 d 0: 0 H5 DC3 10 -- H2'2 DG 9: 3.402 4.400 0.000 0.000 d 0: 0 H5 DC3 10 -- *H2'2 DC3 10: 5.766 5.840 0.000 0.000 d 0: 0 H6 DC3 10 -- H1' DG 9: 3.252 4.100 0.000 0.000 d 0: 0 H6 DC3 10 -- H2'2 DG 9: 2.461 3.300 0.000 0.000 d 0: 0 H6 DC3 10 -- H3' DG 9: 4.938 6.000 0.000 0.000 d 0: 0 H6 DC3 10 -- H1' DC3 10: 3.632 4.100 0.000 0.000 d 0: 0 H6 DC3 10 -- H3' DC3 10: 2.925 3.500 0.000 0.000 d 0: 0 H6 DC3 10 -- H4' DC3 10: 4.168 4.200 0.000 0.000 d 0: 0 H6 DC3 10 -- H5 DC3 10: 2.446 2.700 0.000 0.000 d 0: 0 H1' DG5 11 -- H3' DG5 11: 3.823 4.600 0.000 0.000 d 0: 0 H2'2 DG5 11 -- H2'1 DC 12: 4.306 6.000 0.000 0.000 d 0: 0 H3' DG5 11 -- H2'1 DG5 11: 2.294 2.900 0.000 0.000 d 0: 0 H3' DG5 11 -- H2'2 DG5 11: 2.821 3.200 0.000 0.000 d 0: 0 H3' DG5 11 -- H4' DG5 11: 2.937 3.300 0.000 0.000 d 0: 0 H4' DG5 11 -- H2'2 DG5 11: 3.771 4.100 0.000 0.000 d 0: 0 H8 DG5 11 -- H5 DC 12: 3.748 6.000 0.000 0.000 d 0: 0 H1' DC 12 -- H2'1 DC 12: 3.014 3.400 0.000 0.000 d 0: 0 H1' DC 12 -- H2'2 DC 12: 2.339 2.900 0.000 0.000 d 0: 0 H1' DC 12 -- H3' DC 12: 3.903 4.200 0.000 0.000 d 0: 0 H1' DC 12 -- H4' DC 12: 2.560 3.300 0.000 0.000 d 0: 0 H1' DC 12 -- H3' DG 13: 6.015 6.000 0.015 0.008 d 0: 0 H1' DC 12 -- H4' DG 13: 4.698 6.000 0.000 0.000 d 0: 0 H2'2 DC 12 -- H2'1 DC 12: 1.780 1.800 0.020 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: 2.961 3.100 0.000 0.000 d 0: 0 H4' DC 12 -- H2'2 DG5 11: 4.632 6.000 0.000 0.000 d 0: 0 H4' DC 12 -- H2'1 DC 12: 3.719 3.600 0.119 0.452 d 0: 0 H5 DC 12 -- H2'1 DG5 11: 3.697 3.900 0.000 0.000 d 0: 0 H5 DC 12 -- H2'2 DG5 11: 3.727 3.700 0.027 0.024 d 0: 0 H5 DC 12 -- H2'1 DC 12: 4.393 4.800 0.000 0.000 d 0: 0 H6 DC 12 -- H1' DG5 11: 3.804 3.800 0.004 0.001 d 0: 0 H6 DC 12 -- H2'1 DG5 11: 3.509 4.000 0.000 0.000 d 0: 0 H6 DC 12 -- H2'2 DG5 11: 2.348 3.200 0.000 0.000 d 0: 0 H6 DC 12 -- H1' DC 12: 3.651 6.000 0.000 0.000 d 0: 0 H6 DC 12 -- H2'1 DC 12: 2.406 2.400 0.006 0.001 d 0: 0 H6 DC 12 -- H2'2 DC 12: 3.864 6.000 0.000 0.000 d 0: 0 H6 DC 12 -- H3' DC 12: 3.513 3.500 0.013 0.005 d 0: 0 H6 DC 12 -- H4' DC 12: 4.309 4.200 0.109 0.384 d 0: 0 H6 DC 12 -- H5 DC 12: 2.489 2.900 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DC 12: 6.005 6.000 0.005 0.001 d 0: 0 H1' DG 13 -- H2'1 DG 13: 3.044 3.200 0.000 0.000 d 0: 0 H1' DG 13 -- H2'2 DG 13: 2.395 2.700 0.000 0.000 d 0: 0 H1' DG 13 -- H3' DG 13: 3.819 4.300 0.000 0.000 d 0: 0 H1' DG 13 -- H4' DG 13: 2.790 3.500 0.000 0.000 d 0: 0 H1' DG 13 -- H2'1 DT 14: 5.544 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- H4' DT 14: 4.736 6.000 0.000 0.000 d 0: 0 H1' DG 13 -- *H73 DT 14: 4.904 7.210 0.000 0.000 d 0: 0 H2'1 DG 13 -- *H73 DT 14: 3.167 4.560 0.000 0.000 d 0: 0 H2'2 DG 13 -- H2'1 DT 14: 4.202 5.500 0.000 0.000 d 0: 0 H2'2 DG 13 -- *H73 DT 14: 3.323 4.560 0.000 0.000 d 0: 0 H3' DG 13 -- H2'2 DC 12: 4.335 6.000 0.000 0.000 d 0: 0 H3' DG 13 -- H2'1 DG 13: 2.289 2.900 0.000 0.000 d 0: 0 H3' DG 13 -- H4' DG 13: 2.910 4.100 0.000 0.000 d 0: 0 H3' DG 13 -- *H73 DT 14: 5.460 7.210 0.000 0.000 d 0: 0 H4' DG 13 -- H2'2 DC 12: 4.228 6.000 0.000 0.000 d 0: 0 H4' DG 13 -- H2'1 DG 13: 3.825 4.600 0.000 0.000 d 0: 0 H4' DG 13 -- H2'2 DG 13: 3.812 3.900 0.000 0.000 d 0: 0 H8 DG 13 -- H1' DC 12: 4.022 4.000 0.022 0.015 d 0: 0 H8 DG 13 -- H2'1 DC 12: 2.842 3.600 0.000 0.000 d 0: 0 H8 DG 13 -- H2'2 DC 12: 2.431 3.300 0.000 0.000 d 0: 0 H8 DG 13 -- H3' DC 12: 4.739 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H4' DC 12: 5.744 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H1' DG 13: 3.911 4.200 0.000 0.000 d 0: 0 H8 DG 13 -- H2'1 DG 13: 2.549 2.700 0.000 0.000 d 0: 0 H8 DG 13 -- H2'2 DG 13: 3.920 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- H3' DG 13: 4.403 4.900 0.000 0.000 d 0: 0 H8 DG 13 -- H4' DG 13: 4.961 6.000 0.000 0.000 d 0: 0 H8 DG 13 -- *H73 DT 14: 3.734 4.680 0.000 0.000 d 0: 0 H1' DT 14 -- H2'1 DT 14: 3.039 4.500 0.000 0.000 d 0: 0 H1' DT 14 -- H2'2 DT 14: 2.359 2.900 0.000 0.000 d 0: 0 H1' DT 14 -- H3' DT 14: 3.858 5.600 0.000 0.000 d 0: 0 H1' DT 14 -- H4' DT 14: 2.727 3.500 0.000 0.000 d 0: 0 H1' DT 14 -- H2'1 DT 15: 5.773 6.000 0.000 0.000 d 0: 0 H1' DT 14 -- H3' DT 15: 5.995 6.000 0.000 0.000 d 0: 0 H1' DT 14 -- *H73 DT 15: 5.087 7.210 0.000 0.000 d 0: 0 H2'1 DT 14 -- *H73 DT 14: 4.809 7.210 0.000 0.000 d 0: 0 H2'2 DT 14 -- H2'2 DT 15: 5.595 6.000 0.000 0.000 d 0: 0 H2'2 DT 14 -- *H73 DT 15: 3.373 5.040 0.000 0.000 d 0: 0 H3' DT 14 -- H2'1 DT 14: 2.232 2.800 0.000 0.000 d 0: 0 H3' DT 14 -- H2'2 DT 14: 2.828 3.200 0.000 0.000 d 0: 0 H3' DT 14 -- H4' DT 14: 2.944 3.200 0.000 0.000 d 0: 0 H3' DT 14 -- *H73 DT 15: 4.907 5.520 0.000 0.000 d 0: 0 H4' DT 14 -- H2'1 DT 14: 3.831 3.800 0.031 0.030 d 0: 0 H4' DT 14 -- H2'2 DT 14: 3.653 3.800 0.000 0.000 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: 3.601 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H2'2 DG 13: 2.336 2.900 0.000 0.000 d 0: 0 H6 DT 14 -- H3' DG 13: 5.070 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H4' DG 13: 5.930 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H1' DT 14: 3.705 3.900 0.000 0.000 d 0: 0 H6 DT 14 -- H2'1 DT 14: 2.439 2.600 0.000 0.000 d 0: 0 H6 DT 14 -- H2'2 DT 14: 3.880 6.000 0.000 0.000 d 0: 0 H6 DT 14 -- H3' DT 14: 3.831 3.800 0.031 0.031 d 0: 0 H6 DT 14 -- H4' DT 14: 4.494 5.700 0.000 0.000 d 0: 0 H6 DT 14 -- *H73 DT 14: 2.760 3.960 0.000 0.000 d 0: 0 H6 DT 14 -- *H73 DT 15: 3.892 4.560 0.000 0.000 d 0: 0 H1' DT 15 -- H2'1 DT 15: 3.052 4.300 0.000 0.000 d 0: 0 H1' DT 15 -- H2'2 DT 15: 2.381 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: 2.814 3.000 0.000 0.000 d 0: 0 H1' DT 15 -- H2'1 DA 16: 5.352 6.000 0.000 0.000 d 0: 0 H1' DT 15 -- H3' DA 16: 6.009 6.000 0.009 0.003 d 0: 0 H1' DT 15 -- H4' DA 16: 4.656 6.000 0.000 0.000 d 0: 0 H2'2 DT 15 -- H2'1 DT 15: 1.768 1.800 0.032 0.000 d 0: 0 H3' DT 15 -- H2'2 DT 15: 2.816 3.100 0.000 0.000 d 0: 0 H3' DT 15 -- H4' DT 15: 2.917 6.000 0.000 0.000 d 0: 0 H4' DT 15 -- H2'2 DT 15: 3.727 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H1' DT 14: 3.902 4.300 0.000 0.000 d 0: 0 H6 DT 15 -- H2'1 DT 14: 3.351 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H2'2 DT 14: 2.201 2.900 0.000 0.000 d 0: 0 H6 DT 15 -- H4' DT 14: 5.779 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H1' DT 15: 3.623 4.000 0.000 0.000 d 0: 0 H6 DT 15 -- H2'1 DT 15: 2.404 2.700 0.000 0.000 d 0: 0 H6 DT 15 -- H2'2 DT 15: 3.820 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H3' DT 15: 3.781 6.000 0.000 0.000 d 0: 0 H6 DT 15 -- H4' DT 15: 4.255 4.100 0.155 0.771 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: 2.435 2.700 0.000 0.000 d 0: 0 H1' DA 16 -- H3' DA 16: 3.702 4.100 0.000 0.000 d 0: 0 H1' DA 16 -- H4' DA 16: 2.735 3.400 0.000 0.000 d 0: 0 H3' DA 16 -- H2'1 DT 15: 5.946 6.000 0.000 0.000 d 0: 0 H3' DA 16 -- H2'2 DT 15: 4.413 6.000 0.000 0.000 d 0: 0 H3' DA 16 -- H2'1 DA 16: 2.348 2.800 0.000 0.000 d 0: 0 H3' DA 16 -- H2'2 DA 16: 2.730 3.000 0.000 0.000 d 0: 0 H3' DA 16 -- H4' DA 16: 2.893 3.100 0.000 0.000 d 0: 0 H4' DA 16 -- H2'2 DT 15: 4.291 4.500 0.000 0.000 d 0: 0 H4' DA 16 -- H2'1 DA 16: 3.796 6.500 0.000 0.000 d 0: 0 H8 DA 16 -- H1' DT 15: 4.096 4.700 0.000 0.000 d 0: 0 H8 DA 16 -- H2'1 DT 15: 2.742 4.200 0.000 0.000 d 0: 0 H8 DA 16 -- H2'2 DT 15: 2.415 3.700 0.000 0.000 d 0: 0 H8 DA 16 -- H3' DT 15: 4.636 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H4' DT 15: 5.998 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H1' DA 16: 3.914 5.000 0.000 0.000 d 0: 0 H8 DA 16 -- H2'1 DA 16: 2.610 2.800 0.000 0.000 d 0: 0 H8 DA 16 -- H2'2 DA 16: 3.880 6.000 0.000 0.000 d 0: 0 H8 DA 16 -- H3' DA 16: 4.690 5.800 0.000 0.000 d 0: 0 H8 DA 16 -- H4' DA 16: 5.019 6.000 0.000 0.000 d 0: 0 H1' DA 17 -- H2'1 DA 17: 3.029 3.500 0.000 0.000 d 0: 0 H1' DA 17 -- H3' DA 17: 3.889 5.200 0.000 0.000 d 0: 0 H1' DA 17 -- H4' DA 17: 3.375 3.400 0.000 0.000 d 0: 0 H1' DA 17 -- H2'1 DC 18: 5.296 6.000 0.000 0.000 d 0: 0 H1' DA 17 -- H4' DC 18: 3.980 4.000 0.000 0.000 d 0: 0 H2 DA 17 -- H2 DA 16: 3.672 4.200 0.000 0.000 d 0: 0 H2 DA 17 -- H1' DC 18: 3.634 4.600 0.000 0.000 d 0: 0 H2'2 DA 17 -- H2'1 DC 18: 3.922 4.300 0.000 0.000 d 0: 0 H2'2 DA 17 -- H2'2 DC 18: 5.290 6.000 0.000 0.000 d 0: 0 H3' DA 17 -- H2'1 DA 17: 2.337 2.900 0.000 0.000 d 0: 0 H3' DA 17 -- H2'2 DA 17: 2.731 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: 6.022 6.000 0.022 0.016 d 0: 0 H4' DA 17 -- H2'1 DA 17: 3.831 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H1' DA 16: 4.265 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H2'1 DA 16: 4.446 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H2'2 DA 16: 2.730 3.300 0.000 0.000 d 0: 0 H8 DA 17 -- H4' DA 16: 5.760 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H1' DA 17: 3.899 4.700 0.000 0.000 d 0: 0 H8 DA 17 -- H2'1 DA 17: 2.511 2.800 0.000 0.000 d 0: 0 H8 DA 17 -- H2'2 DA 17: 3.969 4.200 0.000 0.000 d 0: 0 H8 DA 17 -- H3' DA 17: 4.306 4.900 0.000 0.000 d 0: 0 H8 DA 17 -- H4' DA 17: 4.672 6.000 0.000 0.000 d 0: 0 H8 DA 17 -- H5 DC 18: 3.824 4.000 0.000 0.000 d 0: 0 H1' DC 18 -- H2'1 DC 18: 3.057 3.500 0.000 0.000 d 0: 0 H1' DC 18 -- H2'2 DC 18: 2.357 2.800 0.000 0.000 d 0: 0 H1' DC 18 -- H4' DC 18: 2.584 3.200 0.000 0.000 d 0: 0 H1' DC 18 -- H2'1 DG 19: 5.709 6.000 0.000 0.000 d 0: 0 H1' DC 18 -- H4' DG 19: 5.895 6.000 0.000 0.000 d 0: 0 H2'2 DC 18 -- H2'1 DC 18: 1.778 1.800 0.022 0.000 d 0: 0 H3' DC 18 -- H2'1 DA 17: 6.009 6.000 0.009 0.003 d 0: 0 H3' DC 18 -- H2'1 DC 18: 2.265 3.100 0.000 0.000 d 0: 0 H3' DC 18 -- H2'2 DC 18: 2.844 3.500 0.000 0.000 d 0: 0 H4' DC 18 -- H2'1 DC 18: 3.830 3.800 0.030 0.029 d 0: 0 H4' DC 18 -- H2'2 DC 18: 3.637 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'1 DA 17: 3.370 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'2 DA 17: 3.785 3.800 0.000 0.000 d 0: 0 H5 DC 18 -- H2'1 DC 18: 4.724 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H1' DA 17: 3.684 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DA 17: 2.986 4.100 0.000 0.000 d 0: 0 H6 DC 18 -- H2'2 DA 17: 2.100 3.000 0.000 0.000 d 0: 0 H6 DC 18 -- H3' DA 17: 4.584 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H4' DA 17: 6.065 6.000 0.065 0.136 d 0: 0 H6 DC 18 -- H1' DC 18: 3.704 3.900 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DC 18: 2.619 2.800 0.000 0.000 d 0: 0 H6 DC 18 -- H2'2 DC 18: 3.961 3.900 0.061 0.117 d 0: 0 H6 DC 18 -- H3' DC 18: 4.068 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H4' DC 18: 4.541 6.000 0.000 0.000 d 0: 0 H6 DC 18 -- H5 DC 18: 2.480 2.800 0.000 0.000 d 0: 0 H6 DC 18 -- H2'1 DG 19: 5.695 6.000 0.000 0.000 d 0: 0 H1' DG 19 -- H2'2 DG 19: 2.391 2.800 0.000 0.000 d 0: 0 H1' DG 19 -- H3' DG 19: 3.796 3.900 0.000 0.000 d 0: 0 H1' DG 19 -- H4' DG 19: 2.554 3.600 0.000 0.000 d 0: 0 H1' DG 19 -- H3' DC3 20: 5.309 6.000 0.000 0.000 d 0: 0 H1' DG 19 -- H4' DC3 20: 5.078 6.000 0.000 0.000 d 0: 0 H3' DG 19 -- H2'1 DC 18: 4.459 4.400 0.059 0.111 d 0: 0 H3' DG 19 -- H2'2 DC 18: 3.846 6.000 0.000 0.000 d 0: 0 H3' DG 19 -- H2'1 DG 19: 2.228 3.100 0.000 0.000 d 0: 0 H3' DG 19 -- H2'2 DG 19: 2.816 3.200 0.000 0.000 d 0: 0 H3' DG 19 -- H4' DG 19: 2.981 3.200 0.000 0.000 d 0: 0 H4' DG 19 -- H2'2 DC 18: 4.194 6.000 0.000 0.000 d 0: 0 H4' DG 19 -- H2'1 DG 19: 3.811 4.600 0.000 0.000 d 0: 0 H8 DG 19 -- H1' DC 18: 4.399 5.600 0.000 0.000 d 0: 0 H8 DG 19 -- H2'1 DC 18: 2.441 3.800 0.000 0.000 d 0: 0 H8 DG 19 -- H2'2 DC 18: 2.844 3.800 0.000 0.000 d 0: 0 H8 DG 19 -- H3' DC 18: 4.554 6.000 0.000 0.000 d 0: 0 H8 DG 19 -- H4' DC 18: 6.030 6.000 0.030 0.029 d 0: 0 H8 DG 19 -- H1' DG 19: 3.892 5.800 0.000 0.000 d 0: 0 H8 DG 19 -- H2'1 DG 19: 2.269 2.900 0.000 0.000 d 0: 0 H8 DG 19 -- H2'2 DG 19: 3.637 3.600 0.037 0.043 d 0: 0 H8 DG 19 -- H3' DG 19: 4.148 4.600 0.000 0.000 d 0: 0 H8 DG 19 -- H4' DG 19: 5.049 6.000 0.000 0.000 d 0: 0 H8 DG 19 -- H5 DC3 20: 3.907 5.200 0.000 0.000 d 0: 0 H1' DC3 20 -- H3' DC3 20: 3.857 4.900 0.000 0.000 d 0: 0 H1' DC3 20 -- H4' DC3 20: 3.045 3.300 0.000 0.000 d 0: 0 H1' DC3 20 -- *H2'2 DC3 20: 2.441 2.920 0.000 0.000 d 0: 0 H3' DC3 20 -- H2'2 DG 19: 4.086 6.000 0.000 0.000 d 0: 0 H3' DC3 20 -- H4' DC3 20: 3.041 3.100 0.000 0.000 d 0: 0 H3' DC3 20 -- *H2'2 DC3 20: 2.596 3.140 0.000 0.000 d 0: 0 H5 DC3 20 -- H2'1 DG 19: 3.609 6.000 0.000 0.000 d 0: 0 H5 DC3 20 -- H2'2 DG 19: 3.189 4.400 0.000 0.000 d 0: 0 H5 DC3 20 -- *H2'2 DC3 20: 5.331 5.840 0.000 0.000 d 0: 0 H6 DC3 20 -- H1' DG 19: 3.538 4.100 0.000 0.000 d 0: 0 H6 DC3 20 -- H2'2 DG 19: 2.274 3.300 0.000 0.000 d 0: 0 H6 DC3 20 -- H3' DG 19: 5.033 6.000 0.000 0.000 d 0: 0 H6 DC3 20 -- H1' DC3 20: 3.704 4.100 0.000 0.000 d 0: 0 H6 DC3 20 -- H3' DC3 20: 2.478 3.500 0.000 0.000 d 0: 0 H6 DC3 20 -- H4' DC3 20: 4.201 4.200 0.001 0.000 d 0: 0 H6 DC3 20 -- H5 DC3 20: 2.470 2.700 0.000 0.000 d 0: 0 O4' DG5 1 -- C1' DG5 1: -26.694 -14.700 0.000 0.000 t C1' DG5 1 -- C2' DG5 1: 36.053 48.100 0.000 0.000 t C2' DG5 1 -- C3' DG5 1: -30.483 -6.700 0.000 0.000 t C3' DG5 1 -- C4' DG5 1: 15.954 24.200 0.000 0.000 t C4' DG5 1 -- O4' DG5 1: 6.566 34.000 0.000 0.000 t O4' DC 2 -- C1' DC 2: -37.124 -14.700 0.000 0.000 t C1' DC 2 -- C2' DC 2: 29.851 48.100 0.000 0.000 t C2' DC 2 -- C3' DC 2: -11.514 -6.700 0.000 0.000 t C3' DC 2 -- C4' DC 2: -10.497 24.200 0.000 0.000 t C4' DC 2 -- O4' DC 2: 30.628 34.000 0.000 0.000 t O4' DG 3 -- C1' DG 3: -40.502 -13.900 0.000 0.000 t C1' DG 3 -- C2' DG 3: 41.678 52.200 0.000 0.000 t C2' DG 3 -- C3' DG 3: -26.788 -14.600 0.000 0.000 t C3' DG 3 -- C4' DG 3: 4.146 26.800 0.000 0.000 t C4' DG 3 -- O4' DG 3: 22.553 25.600 0.000 0.000 t O4' DT 4 -- C1' DT 4: -36.289 -22.100 0.000 0.000 t C1' DT 4 -- C2' DT 4: 31.548 45.000 0.000 0.000 t C2' DT 4 -- C3' DT 4: -15.270 2.600 0.000 0.000 t C3' DT 4 -- C4' DT 4: -5.752 5.000 0.000 0.000 t C4' DT 4 -- O4' DT 4: 26.690 43.500 0.000 0.000 t O4' DT 5 -- C1' DT 5: -37.968 -22.100 0.000 0.000 t C1' DT 5 -- C2' DT 5: 29.366 45.000 0.000 0.000 t C2' DT 5 -- C3' DT 5: -10.392 2.600 0.000 0.000 t C3' DT 5 -- C4' DT 5: -11.905 5.000 0.000 0.000 t C4' DT 5 -- O4' DT 5: 31.755 43.500 0.000 0.000 t O4' DA 6 -- C1' DA 6: -39.450 -13.900 0.000 0.000 t C1' DA 6 -- C2' DA 6: 34.980 52.200 0.000 0.000 t C2' DA 6 -- C3' DA 6: -17.697 -14.600 0.000 0.000 t C3' DA 6 -- C4' DA 6: -5.068 -3.200 1.868 0.027 t C4' DA 6 -- O4' DA 6: 28.190 25.600 2.590 0.041 t O4' DA 7 -- C1' DA 7: -20.265 -13.900 0.000 0.000 t C1' DA 7 -- C2' DA 7: 31.228 52.200 0.000 0.000 t C2' DA 7 -- C3' DA 7: -28.890 -14.600 0.000 0.000 t C3' DA 7 -- C4' DA 7: 18.169 26.800 0.000 0.000 t C4' DA 7 -- O4' DA 7: 1.071 25.600 0.000 0.000 t O4' DC 8 -- C1' DC 8: -40.283 -22.100 0.000 0.000 t C1' DC 8 -- C2' DC 8: 30.065 45.000 0.000 0.000 t C2' DC 8 -- C3' DC 8: -9.539 2.600 0.000 0.000 t C3' DC 8 -- C4' DC 8: -13.982 5.000 0.000 0.000 t C4' DC 8 -- O4' DC 8: 34.540 43.500 0.000 0.000 t O4' DG 9 -- C1' DG 9: -40.507 -14.700 0.000 0.000 t C1' DG 9 -- C2' DG 9: 40.860 48.100 0.000 0.000 t C2' DG 9 -- C3' DG 9: -25.699 -6.700 0.000 0.000 t C3' DG 9 -- C4' DG 9: 3.059 24.200 0.000 0.000 t C4' DG 9 -- O4' DG 9: 23.320 34.000 0.000 0.000 t O4' DG5 11 -- C1' DG5 11: -40.979 -14.700 0.000 0.000 t C1' DG5 11 -- C2' DG5 11: 36.654 48.100 0.000 0.000 t C2' DG5 11 -- C3' DG5 11: -19.280 -6.700 0.000 0.000 t C3' DG5 11 -- C4' DG5 11: -4.074 24.200 0.000 0.000 t C4' DG5 11 -- O4' DG5 11: 28.441 34.000 0.000 0.000 t O4' DC 12 -- C1' DC 12: -37.549 -14.700 0.000 0.000 t C1' DC 12 -- C2' DC 12: 26.714 48.100 0.000 0.000 t C2' DC 12 -- C3' DC 12: -6.293 -6.700 0.407 0.002 t C3' DC 12 -- C4' DC 12: -16.338 24.200 0.000 0.000 t C4' DC 12 -- O4' DC 12: 34.817 34.000 0.817 0.007 t O4' DG 13 -- C1' DG 13: -38.550 -13.900 0.000 0.000 t C1' DG 13 -- C2' DG 13: 37.790 52.200 0.000 0.000 t C2' DG 13 -- C3' DG 13: -22.679 -14.600 0.000 0.000 t C3' DG 13 -- C4' DG 13: 0.716 26.800 0.000 0.000 t C4' DG 13 -- O4' DG 13: 23.893 25.600 0.000 0.000 t O4' DT 14 -- C1' DT 14: -37.957 -22.100 0.000 0.000 t C1' DT 14 -- C2' DT 14: 32.168 45.000 0.000 0.000 t C2' DT 14 -- C3' DT 14: -14.864 2.600 0.000 0.000 t C3' DT 14 -- C4' DT 14: -7.193 5.000 0.000 0.000 t C4' DT 14 -- O4' DT 14: 28.717 43.500 0.000 0.000 t O4' DT 15 -- C1' DT 15: -34.715 -22.100 0.000 0.000 t C1' DT 15 -- C2' DT 15: 33.235 45.000 0.000 0.000 t C2' DT 15 -- C3' DT 15: -19.090 2.600 0.000 0.000 t C3' DT 15 -- C4' DT 15: -0.845 5.000 0.000 0.000 t C4' DT 15 -- O4' DT 15: 22.608 43.500 0.000 0.000 t O4' DA 16 -- C1' DA 16: -42.492 -13.900 0.000 0.000 t C1' DA 16 -- C2' DA 16: 45.359 52.200 0.000 0.000 t C2' DA 16 -- C3' DA 16: -30.782 -14.600 0.000 0.000 t C3' DA 16 -- C4' DA 16: 7.116 26.800 0.000 0.000 t C4' DA 16 -- O4' DA 16: 22.126 25.600 0.000 0.000 t O4' DA 17 -- C1' DA 17: -17.031 -13.900 0.000 0.000 t C1' DA 17 -- C2' DA 17: 30.760 52.200 0.000 0.000 t C2' DA 17 -- C3' DA 17: -31.398 -14.600 0.000 0.000 t C3' DA 17 -- C4' DA 17: 22.508 26.800 0.000 0.000 t C4' DA 17 -- O4' DA 17: -3.682 25.600 0.000 0.000 t O4' DC 18 -- C1' DC 18: -41.846 -22.100 0.000 0.000 t C1' DC 18 -- C2' DC 18: 35.269 45.000 0.000 0.000 t C2' DC 18 -- C3' DC 18: -15.870 2.600 0.000 0.000 t C3' DC 18 -- C4' DC 18: -8.309 5.000 0.000 0.000 t C4' DC 18 -- O4' DC 18: 31.717 43.500 0.000 0.000 t O4' DG 19 -- C1' DG 19: -43.628 -14.700 0.000 0.000 t C1' DG 19 -- C2' DG 19: 36.539 48.100 0.000 0.000 t C2' DG 19 -- C3' DG 19: -15.997 -6.700 0.000 0.000 t C3' DG 19 -- C4' DG 19: -9.347 24.200 0.000 0.000 t C4' DG 19 -- O4' DG 19: 33.455 34.000 0.000 0.000 t C5' DG5 1 -- C4' DG5 1: 56.567 140.000 0.000 0.000 t C5' DG 3 -- C4' DG 3: 54.428 120.000 0.000 0.000 t C5' DT 4 -- C4' DT 4: 52.075 120.000 0.000 0.000 t C5' DT 5 -- C4' DT 5: 61.471 120.000 0.000 0.000 t C5' DA 6 -- C4' DA 6: 57.764 120.000 0.000 0.000 t C5' DA 7 -- C4' DA 7: 57.517 120.000 0.000 0.000 t C5' DC 8 -- C4' DC 8: 57.692 120.000 0.000 0.000 t C5' DG 9 -- C4' DG 9: 44.412 120.000 0.000 0.000 t C1' DC 2 -- N1 DC 2: 229.363 340.000 0.000 0.000 t C1' DG 3 -- N9 DG 3: 231.960 340.000 0.000 0.000 t C1' DT 4 -- N1 DT 4: 221.968 340.000 0.000 0.000 t C1' DT 5 -- N1 DT 5: 222.817 340.000 0.000 0.000 t C1' DA 6 -- N9 DA 6: 216.125 340.000 0.000 0.000 t C1' DA 7 -- N9 DA 7: 248.819 340.000 0.000 0.000 t C1' DC 8 -- N1 DC 8: 225.892 340.000 0.000 0.000 t C1' DG 9 -- N9 DG 9: 277.031 340.000 0.000 0.000 t C3' DC 2 -- O3' DC 2: -177.232 10.000 0.000 0.000 t C3' DG 3 -- O3' DG 3: -175.811 10.000 0.000 0.000 t C3' DT 4 -- O3' DT 4: -171.889 10.000 0.000 0.000 t C3' DT 5 -- O3' DT 5: -177.520 10.000 0.000 0.000 t C3' DA 6 -- O3' DA 6: -179.758 10.000 0.000 0.000 t C3' DA 7 -- O3' DA 7: -177.484 10.000 0.000 0.000 t C3' DC 8 -- O3' DC 8: -278.290 -240.000 38.290 0.737 t C3' DG 9 -- O3' DG 9: -156.475 10.000 0.000 0.000 t O5' DG5 1 -- C5' DG5 1: 320.259 240.000 80.259 1.555 t O5' DG 3 -- C5' DG 3: 169.001 240.000 0.000 0.000 t O5' DT 4 -- C5' DT 4: 182.492 240.000 0.000 0.000 t O5' DA 7 -- C5' DA 7: 186.874 240.000 0.000 0.000 t O5' DC 8 -- C5' DC 8: 169.313 240.000 0.000 0.000 t O5' DG 9 -- C5' DG 9: 162.072 240.000 0.000 0.000 t C5' DG5 11 -- C4' DG5 11: 184.650 140.000 44.650 0.861 t C5' DG 13 -- C4' DG 13: 55.101 120.000 0.000 0.000 t C5' DT 14 -- C4' DT 14: 54.884 120.000 0.000 0.000 t C5' DT 15 -- C4' DT 15: 61.228 120.000 0.000 0.000 t C5' DA 16 -- C4' DA 16: 53.379 120.000 0.000 0.000 t C5' DA 17 -- C4' DA 17: 194.847 120.000 74.847 1.449 t C5' DC 18 -- C4' DC 18: 57.357 120.000 0.000 0.000 t C5' DG 19 -- C4' DG 19: 40.991 120.000 0.000 0.000 t C1' DC 12 -- N1 DC 12: 228.811 340.000 0.000 0.000 t C1' DG 13 -- N9 DG 13: 234.219 340.000 0.000 0.000 t C1' DT 14 -- N1 DT 14: 223.456 340.000 0.000 0.000 t C1' DT 15 -- N1 DT 15: 225.605 340.000 0.000 0.000 t C1' DA 16 -- N9 DA 16: 230.279 340.000 0.000 0.000 t C1' DA 17 -- N9 DA 17: 239.387 340.000 0.000 0.000 t C1' DC 18 -- N1 DC 18: 226.333 340.000 0.000 0.000 t C1' DG 19 -- N9 DG 19: 244.985 340.000 0.000 0.000 t C3' DC 12 -- O3' DC 12: -179.178 10.000 0.000 0.000 t C3' DG 13 -- O3' DG 13: -176.159 10.000 0.000 0.000 t C3' DT 14 -- O3' DT 14: -178.567 10.000 0.000 0.000 t C3' DT 15 -- O3' DT 15: -171.641 10.000 0.000 0.000 t C3' DA 16 -- O3' DA 16: -79.553 10.000 0.000 0.000 t C3' DA 17 -- O3' DA 17: -172.771 10.000 0.000 0.000 t C3' DC 18 -- O3' DC 18: -153.578 10.000 0.000 0.000 t C3' DG 19 -- O3' DG 19: -182.284 10.000 0.000 0.000 t O5' DG5 11 -- C5' DG5 11: 43.752 90.000 46.248 0.892 t O5' DG 13 -- C5' DG 13: 168.115 240.000 0.000 0.000 t O5' DT 14 -- C5' DT 14: 174.853 240.000 0.000 0.000 t O5' DA 17 -- C5' DA 17: 211.059 240.000 0.000 0.000 t O5' DC 18 -- C5' DC 18: 167.673 240.000 0.000 0.000 t O5' DG 19 -- C5' DG 19: 168.987 240.000 0.000 0.000 t H1 DG5 1 -- N3 DC3 20: 1.960 2.040 0.000 0.000 d 0: 0 H22 DG5 1 -- O2 DC3 20: 1.848 1.950 0.000 0.000 d 0: 0 N1 DG5 1 -- N3 DC3 20: 2.959 3.050 0.000 0.000 d 0: 0 O6 DG5 1 -- H42 DC3 20: 1.891 2.000 0.000 0.000 d 0: 0 O6 DG5 1 -- N4 DC3 20: 2.900 3.010 0.000 0.000 d 0: 0 H42 DC 2 -- O6 DG 19: 1.896 2.000 0.000 0.000 d 0: 0 N3 DC 2 -- H1 DG 19: 1.939 2.040 0.000 0.000 d 0: 0 N3 DC 2 -- N1 DG 19: 2.928 3.050 0.000 0.000 d 0: 0 N4 DC 2 -- O6 DG 19: 2.902 3.010 0.000 0.000 d 0: 0 O2 DC 2 -- H22 DG 19: 1.810 1.950 0.000 0.000 d 0: 0 H1 DG 3 -- N3 DC 18: 1.915 2.040 0.000 0.000 d 0: 0 H22 DG 3 -- O2 DC 18: 1.818 1.950 0.000 0.000 d 0: 0 N1 DG 3 -- N3 DC 18: 2.916 3.050 0.000 0.000 d 0: 0 O6 DG 3 -- H42 DC 18: 1.946 2.000 0.000 0.000 d 0: 0 O6 DG 3 -- N4 DC 18: 2.958 3.010 0.000 0.000 d 0: 0 H3 DT 4 -- N1 DA 17: 1.933 1.910 0.023 0.017 d 0: 0 N3 DT 4 -- N1 DA 17: 2.943 2.920 0.023 0.016 d 0: 0 O4