------------------------------------------------------- Amber 5 SANDER Scripps/UCSF 1997 ------------------------------------------------------- | Run at 10:33:12 on 2 day of month 4, 1999 [-O]verwriting output File Assignments: |MDIN : f36g003rmd.in |MDOUT: monrmd.f36g003.out |INPCR: monmin.f36g003.xyz |PARM : prmtop.leap91 |RESTR: monrmd.f36g003.xyz |REFC : refc |MDVEL: mdvel |MDEN : mden |MDCRD: mdcrd |MDINF: monrmd.f36g003.info Here is the input file: simulated annealing # simulated annealing protocol &cntrl nstlim=20000, pencut=0.1, nmrmax=1, temp0 = 0.5, tautp=0.02, ntpr=200, ntt=1, nsnb=50, cut=8.0, idiel=0, scnb=2.0, scee=2.0, &end #Simple simulated annealing algorithm: #From steps 1 to 1000: use initial values of temp0 and tautp, which # will effective minimize the energy; #from steps 1000 to 5000: heat the system to 1200K with a slower # temperature coupling paramter: #from steps 5000-9000: re-cool to low temperatures #from steps 9000-10000: final cooling with short tautp &wt type='TEMP0', istep1=0,istep2=10000,value1=1200., value2=1200., &end &wt type='TEMP0', istep1=10001, istep2=12000, value1=1200., value2=0.0, &end &wt type='TEMP0', istep1=12001, istep2=20000, value1=0., value2=0.0, &end &wt type='TAUTP', istep1=0,istep2=4000,value1=0.2, value2=0.2, &end &wt type='TAUTP', istep1=4001,istep2=10000,value1=0.5, value2=0.2, &end &wt type='TAUTP', istep1=10001,istep2=17000,value1=1.2, value2=1.2, &end &wt type='TAUTP', istep1=17001,istep2=19000,value1=0.5, value2=0.5, &end &wt type='TAUTP', istep1=19001,istep2=20000,value1=0.05, value2=0.05, &end #Turn the NMR restraints on slowly during the first 3000 steps. &wt type='REST', istep1=0, istep2=2000, value1=0.0, value2=1.0, &end &wt type='REST', istep1=2001, istep2=10000, value1=1.0, value2=1.0, &end &wt type='END' &end DISANG=f36g.RST LISTOUT=POUT ------------------------------------------------------------------------------- simulated annealing | Reading &cntrl namelist w/ portable lib 1. RESOURCE USE: NATOM = 1194 NTYPES = 13 NBONH = 598 MBONA = 603 NTHETH = 1391 MTHETA = 808 NPHIH = 2477 MPHIA = 1101 NHPARM = 0 NPARM = 0 NNB = 6655 NRES = 75 NBONA = 603 NTHETA = 808 NPHIA = 1101 NUMBND = 19 NUMANG = 41 NPTRA = 14 NATYP = 14 NPHB = 12 IFBOX = 0 NMXRS = 24 IFCAP = 0 | Memory Use Allocated Used | Real 3000000 50804 | Hollerith 1000000 9629 | Integer 3000000 156953 (static) | Max Nonbonded Pairs:10000000 packed 2 to a machine word 2. CONTROL DATA FOR THE RUN TIMLIM= 999999. IREST = 0 IBELLY= 0 KFORM = 1 ICHDNA= 0 IMIN = 0 IPOL = 0 IEWALD= 0 NTX = 1 NTXO = 1 IG = 71277 TEMPI = 0.00 HEAT = 0.000 NTB = 0 IFTRES= 1 BOXX = 0.000 BOXY = 0.000 BOXZ = 0.000 NRUN = 1 NTT = 1 TEMP0 = 0.500 DTEMP = 0.000 TAUTP = 0.020 TAUTS = 0.200 ISOLVP= 0 VLIMIT= 0.000 NTP = 0 PRES0 = 1.000 COMP = 44.600 TAUP = 0.200 NPSCAL= 0 NTCM = 0 NSCM = 9999999 NSTLIM=20000 INIT = 3 NTU = 1 T = 0.000 DT = 0.00100 NTC = 1 TOL = 0.00050 JFASTW = 0 NTF = 1 NTID = 0 NTNB = 1 NSNB = 50 IDIEL = 0 IMGSLT= 0 IPRR = 0 IPRW = 0 ITRSLU= 1 CUT = 8.000 SCNB = 2.000 SCEE = 2.000 DIELC = 1.000 CUT2ND= 0.00000 NTPR = 200 NTWR = 50 NTWX = 0 NTWV = 0 NTWE = 0 NTWXM = 999999 NTWVM = 999999 NTWEM = 999999 IOUTFM= 0 NTWPRT= 0 NTWPR0= 0 NTR = 0 NTRX = 1 TAUR = 0.00000 NMRMAX= 1 ISFTRP= 0 RWELL = 1.00000 PENCUT= 0.10000 IVCAP = 0 MATCAP= 0 FCAP = 1.500 OTHER DATA: IFCAP = 0 NATCAP= 0 CUTCAP= 0.000 XCAP = 0.000 YCAP = 0.000 ZCAP = 0.000 NATOM = 1194 NRES = 75 Water definition for fast triangulated model: Resname = WAT ; Oxygen_name = O ; Hyd1_name = H1 ; Hyd2_name = H2 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 10000 1200.000000 1200.000000 0 0 TEMP0 10001 12000 1200.000000 0.000000 0 0 TEMP0 12001 20000 0.000000 0.000000 0 0 TAUTP 0 4000 0.200000 0.200000 0 0 TAUTP 4001 10000 0.500000 0.200000 0 0 TAUTP 10001 17000 1.200000 1.200000 0 0 TAUTP 17001 19000 0.500000 0.500000 0 0 TAUTP 19001 20000 0.050000 0.050000 0 0 REST 0 2000 0.000000 1.000000 0 0 REST 2001 10000 1.000000 1.000000 0 0 RESTRAINTS: Requested file redirections: DISANG = f36g.RST LISTOUT = POUT Restraints will be read from file: f36g.RST Here are comments from the DISANG input file: # f36g.noe.RST # # 4 GLU HN 5 GLU HN 3.5 Number of restraints read = 516 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 Solute/solvent pointers: IPTSOL= 75 NATRCM= 1194 IPTRES= 0 IPTATM= 0 NSPSOL= 0 NSPSTR= 0 NSOLUT= 1194 NATOM = 1194 | Running shared memory version on 1 processors KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NB-update: NPAIRS = 241713 HBPAIR = 4837 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.00 Etot = -663.6738 EKtot = 0.0000 EPtot = -663.6738 BOND = 19.2455 ANGLE = 130.9137 DIHED = 151.7974 1-4 NB = 155.8252 1-4 EEL = 1049.3132 VDWAALS = -350.5088 EELEC = -1792.2668 EHBOND = -27.9931 CONSTRAINT = 0.0000 EAMBER (non-constraint) = -663.6738 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 0 Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 0.000 Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 0.000 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 0.929 1.176 0.000 0.000 0.011 0.023 0.000 0.000 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 7.617 12.559 0.000 0.000 0.326 1.218 0.000 0.000 =============================================================================== NB-update: NPAIRS = 242014 HBPAIR = 4854 NB-update: NPAIRS = 239822 HBPAIR = 4806 NB-update: NPAIRS = 230776 HBPAIR = 4654 NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 521.66 PRESS = 0.00 Etot = 2732.0086 EKtot = 1856.6355 EPtot = 875.3731 BOND = 451.4793 ANGLE = 734.0945 DIHED = 318.1235 1-4 NB = 209.8118 1-4 EEL = 1039.4596 VDWAALS = -280.4898 EELEC = -1752.2166 EHBOND = -19.4783 CONSTRAINT = 174.5891 EAMBER (non-constraint) = 700.7840 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 200 Energy (this step): Bond = 152.208 Angle = 0.000 Torsion = 22.381 Energy (tot. run) : Bond = 53.482 Angle = 0.000 Torsion = 7.620 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.400 1.903 1.197 1.590 0.379 0.801 0.232 0.538 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 9.903 17.145 8.949 15.142 1.863 6.709 1.312 4.694 =============================================================================== NB-update: NPAIRS = 225605 HBPAIR = 4510 NB-update: NPAIRS = 214209 HBPAIR = 4337 NB-update: NPAIRS = 204084 HBPAIR = 4125 NB-update: NPAIRS = 194102 HBPAIR = 3965 NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 787.90 PRESS = 0.00 Etot = 4879.7594 EKtot = 2804.1767 EPtot = 2075.5827 BOND = 737.7410 ANGLE = 1095.3387 DIHED = 427.9003 1-4 NB = 204.1453 1-4 EEL = 1053.0376 VDWAALS = -227.6429 EELEC = -1723.8247 EHBOND = -20.1900 CONSTRAINT = 529.0775 EAMBER (non-constraint) = 1546.5053 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 400 Energy (this step): Bond = 495.214 Angle = 0.000 Torsion = 33.863 Energy (tot. run) : Bond = 190.229 Angle = 0.000 Torsion = 18.158 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.645 2.371 1.374 1.885 0.565 1.297 0.364 0.815 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 10.264 16.782 9.631 16.132 1.893 5.734 1.590 5.475 =============================================================================== NB-update: NPAIRS = 186249 HBPAIR = 3807 NB-update: NPAIRS = 175460 HBPAIR = 3627 NB-update: NPAIRS = 172586 HBPAIR = 3566 NB-update: NPAIRS = 167603 HBPAIR = 3463 NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 966.63 PRESS = 0.00 Etot = 6345.0629 EKtot = 3440.2894 EPtot = 2904.7735 BOND = 912.9776 ANGLE = 1329.6960 DIHED = 487.7861 1-4 NB = 234.4643 1-4 EEL = 1016.5822 VDWAALS = -131.8416 EELEC = -1637.6697 EHBOND = -14.9069 CONSTRAINT = 707.6853 EAMBER (non-constraint) = 2197.0883 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 600 Energy (this step): Bond = 643.384 Angle = 0.000 Torsion = 64.301 Energy (tot. run) : Bond = 328.944 Angle = 0.000 Torsion = 28.027 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.607 2.276 1.471 2.053 0.494 1.237 0.428 0.986 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 10.403 16.514 10.015 16.551 2.253 6.970 1.727 5.892 =============================================================================== NB-update: NPAIRS = 167458 HBPAIR = 3443 NB-update: NPAIRS = 166377 HBPAIR = 3426 NB-update: NPAIRS = 168903 HBPAIR = 3438 NB-update: NPAIRS = 167144 HBPAIR = 3423 NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 1119.28 PRESS = 0.00 Etot = 7163.4649 EKtot = 3983.5758 EPtot = 3179.8891 BOND = 1066.9463 ANGLE = 1462.3315 DIHED = 530.2518 1-4 NB = 219.5178 1-4 EEL = 1013.4236 VDWAALS = -121.0385 EELEC = -1624.1068 EHBOND = -12.6439 CONSTRAINT = 645.2074 EAMBER (non-constraint) = 2534.6817 ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 800 Energy (this step): Bond = 581.426 Angle = 0.000 Torsion = 63.782 Energy (tot. run) : Bond = 401.627 Angle = 0.000 Torsion = 34.883 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond 1.464 2.048 1.487 2.076 0.355 1.028 0.428 1.013 Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 10.685 16.461 10.212 16.619 1.848 5.741 1.778 5.855 =============================================================================== NB-update: NPAIRS = 168747 HBPAIR = 3415 NB-update: NPAIRS = 169266 HBPAIR = 3441 NB-update: NPAIRS = 7174 HBPAIR = 232 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 173669.0466 DIHED = 1186.9858 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 103.2605 EELEC = 3.7281 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 5170.188 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 660.958 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.857 106.473 20.866 28.588 76.885 94.059 11.542 17.655 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 180546.2155 DIHED = 1237.4763 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0721 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 6505.973 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 1520.145 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 96.188 110.337 32.995 41.849 81.221 98.009 22.724 30.691 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 184988.1352 DIHED = 1100.7716 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0708 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 7192.517 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 2310.611 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.932 107.548 41.832 51.473 78.370 95.629 30.871 40.126 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 189992.2851 DIHED = 1144.5988 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0011 EELEC = 0.1645 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8361.295 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 3051.069 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.459 107.347 48.606 58.798 78.669 95.440 37.147 47.325 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 200514.2062 DIHED = 1119.7850 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0122 EELEC = 0.2916 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 1800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9962.832 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 3760.487 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.328 110.619 54.012 64.608 82.273 98.674 42.154 53.085 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 203165.0174 DIHED = 1003.7924 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0004 EELEC = 0.0737 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11123.677 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 4436.061 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.682 110.872 58.353 69.229 82.572 99.161 46.169 57.681 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 1.271E+24 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 214414.4292 DIHED = 1136.4847 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.1304 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11964.911 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 5059.140 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 102.617 114.614 61.987 73.068 87.243 102.237 49.536 61.475 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 216216.5796 DIHED = 1236.2625 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.1015 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11996.952 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 5584.606 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 100.796 113.664 65.014 76.247 85.781 100.902 52.349 64.591 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 216854.5244 DIHED = 1275.4226 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2443.9032 EELEC = 0.4782 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10490.968 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 6035.089 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.671 107.214 67.576 78.933 78.403 94.737 54.736 67.216 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 221134.0158 DIHED = 1252.2770 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0337 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 2800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11533.154 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 6410.525 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 98.899 112.449 69.707 81.184 84.132 100.082 56.716 69.407 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 221289.3599 DIHED = 1164.2017 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0088 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11329.188 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 6734.269 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.812 111.230 71.541 83.126 83.337 98.985 58.421 71.294 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 223036.2581 DIHED = 1190.8293 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.1232 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11353.488 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7009.967 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 97.060 110.058 73.102 84.792 82.263 97.278 59.866 72.910 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 220627.7919 DIHED = 1313.2686 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0004 EELEC = 0.0700 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10738.333 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7244.244 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.241 107.142 74.427 86.217 78.206 94.365 61.088 74.286 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 220306.0080 DIHED = 1349.6471 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0036 EELEC = 0.1527 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10696.087 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7453.946 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.993 107.900 75.606 87.479 80.016 95.543 62.172 75.501 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 225474.6237 DIHED = 1478.9467 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0003 EELEC = 0.1995 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 3800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10289.040 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7639.436 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.925 104.877 76.651 88.597 76.199 92.110 63.134 76.575 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 219296.7762 DIHED = 1462.4901 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0396 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10814.555 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7800.019 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.077 106.464 77.554 89.567 78.886 93.105 63.959 77.503 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 5.524E+23 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 222347.5564 DIHED = 1287.9948 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0102 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10637.379 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 7945.490 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.774 106.465 78.368 90.446 76.847 93.203 64.703 78.338 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 224599.5329 DIHED = 1375.9395 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0296 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10392.794 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8068.521 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.918 106.736 79.071 91.212 78.220 94.232 65.345 79.071 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228123.5383 DIHED = 1329.3955 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0311 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10728.012 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8180.015 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.951 106.530 79.725 91.921 78.885 93.590 65.944 79.751 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228301.0652 DIHED = 1547.0019 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0223 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 4800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11035.258 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8272.104 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.230 108.020 80.272 92.524 79.126 94.704 66.442 80.334 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 226628.0259 DIHED = 1424.8791 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0475 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11146.343 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8363.729 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 99.253 111.963 80.807 93.106 84.357 99.485 66.930 80.893 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228201.6873 DIHED = 1374.2745 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0170 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10448.939 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8450.491 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.647 105.358 81.308 93.647 76.490 92.773 67.391 81.415 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 222573.7901 DIHED = 1500.0509 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0003 EELEC = 0.0387 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11037.537 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8525.432 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 95.978 108.917 81.752 94.128 80.636 95.775 67.793 81.874 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229647.3359 DIHED = 1325.5685 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0007 EELEC = 0.0261 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 11110.768 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8591.722 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 98.248 111.054 82.149 94.564 83.359 98.100 68.153 82.294 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230095.7530 DIHED = 1417.6545 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0004 EELEC = 0.0496 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 5800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10380.798 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8647.207 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.302 106.944 82.493 94.943 77.397 94.190 68.466 82.662 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 225803.6349 DIHED = 1446.6731 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0008 EELEC = 0.0819 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10724.692 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8701.707 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 94.661 107.708 82.823 95.306 79.677 95.167 68.763 83.012 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 5.470E+21 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232349.0799 DIHED = 1424.8750 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0197 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10178.751 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8750.235 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.068 104.199 83.102 95.630 74.947 90.898 69.015 83.321 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229023.2625 DIHED = 1531.1347 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0412 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10582.526 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8797.168 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.084 106.507 83.374 95.937 77.837 93.549 69.260 83.611 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230446.6488 DIHED = 1545.9625 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0007 EELEC = 0.2583 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9755.579 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8839.326 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.917 102.635 83.620 96.213 74.043 89.957 69.479 83.870 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228619.4025 DIHED = 1479.5905 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0122 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 6800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9486.694 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8878.176 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.503 102.229 83.844 96.470 73.552 89.657 69.681 84.111 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229825.3088 DIHED = 1501.4944 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0039 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10084.222 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8918.426 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.239 104.465 84.071 96.723 76.281 91.312 69.882 84.345 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 231427.5931 DIHED = 1408.7386 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0152 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10407.366 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8951.037 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 92.173 106.743 84.258 96.941 77.397 93.756 70.046 84.545 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230696.9074 DIHED = 1444.5490 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0797 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10086.026 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 8982.461 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.132 103.797 84.442 97.152 75.511 90.939 70.209 84.740 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228648.2520 DIHED = 1473.5295 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0087 EELEC = 0.0805 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10204.962 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9013.662 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.265 105.618 84.613 97.348 76.645 92.667 70.361 84.917 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 231616.4431 DIHED = 1617.3626 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0003 EELEC = 0.1983 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 7800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10620.935 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9039.715 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 95.761 108.334 84.754 97.514 80.628 95.215 70.482 85.064 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230401.9993 DIHED = 1521.9894 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0196 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9485.033 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9060.352 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.925 99.823 84.877 97.664 69.977 86.656 70.587 85.200 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 6.135E+20 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235329.7351 DIHED = 1466.7806 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0300 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9678.526 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9078.573 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.091 103.485 84.987 97.797 74.177 90.752 70.680 85.318 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228563.1604 DIHED = 1625.7820 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0305 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10425.607 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9094.851 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.018 105.676 85.077 97.911 77.904 92.155 70.755 85.417 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228024.6954 DIHED = 1586.8882 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0010 EELEC = 0.0552 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9423.777 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9116.256 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.999 102.300 85.195 98.046 73.518 90.043 70.858 85.539 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 226738.6272 DIHED = 1447.2149 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0984 EELEC = 0.2009 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 8800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9259.817 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9133.246 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.953 99.463 85.286 98.164 71.121 86.447 70.937 85.646 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228819.1014 DIHED = 1644.3293 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0120 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9863.451 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9147.435 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.258 101.881 85.369 98.272 72.659 89.298 71.006 85.740 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228632.9149 DIHED = 1697.1990 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0023 EELEC = 0.0577 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10034.320 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9159.919 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.217 103.605 85.437 98.364 74.397 90.593 71.061 85.818 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233073.3227 DIHED = 1566.2157 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0080 EELEC = 0.0661 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9714.021 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9173.358 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.949 102.721 85.516 98.464 72.643 88.974 71.127 85.906 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 225015.9094 DIHED = 1693.9501 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0005 EELEC = 0.0488 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9991.987 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9186.474 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.742 104.043 85.589 98.556 74.847 91.136 71.188 85.987 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229907.0460 DIHED = 1536.1013 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0100 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 9800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9488.566 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9197.402 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.447 101.859 85.653 98.639 72.607 89.207 71.241 86.058 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229164.8914 DIHED = 1427.4982 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = -0.0001 EELEC = 0.0588 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10306.756 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9212.835 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.425 106.014 85.730 98.737 76.690 92.916 71.308 86.145 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 3.046E+19 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 231129.8670 DIHED = 1399.0918 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0158 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9163.675 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9221.005 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.733 100.063 85.774 98.798 70.470 87.096 71.342 86.194 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233396.7973 DIHED = 1658.4667 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0001 EELEC = 0.0304 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9357.616 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9229.821 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.909 100.059 85.819 98.857 71.833 86.286 71.375 86.236 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237384.6895 DIHED = 1675.7394 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0096 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8942.252 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9234.074 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.417 98.173 85.842 98.900 68.409 84.483 71.387 86.263 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230360.3768 DIHED = 1567.4148 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0047 EELEC = 0.0493 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 10800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9443.848 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9239.337 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.609 100.199 85.872 98.948 70.634 86.362 71.406 86.295 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 228901.6823 DIHED = 1749.0466 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0030 EELEC = 0.0398 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10134.656 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9243.334 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.473 106.204 85.900 98.994 78.570 92.656 71.423 86.328 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232563.1135 DIHED = 1679.2680 1-4 NB = 0.0000 1-4 EEL = -0.0002 VDWAALS = 0.0000 EELEC = 0.0054 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8958.322 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9251.295 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.108 99.239 85.942 99.054 69.356 86.287 71.456 86.374 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232070.9139 DIHED = 1426.9584 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -0.0024 EELEC = 0.0438 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9547.203 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9256.315 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.101 102.171 85.972 99.102 73.110 89.282 71.477 86.410 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230859.3069 DIHED = 1589.8495 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = 0.0000 EELEC = 0.0039 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9778.178 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9262.628 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.289 102.165 86.007 99.154 73.453 88.667 71.502 86.449 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234092.1279 DIHED = 1515.5720 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0160 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 11800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9059.225 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9265.504 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.022 99.867 86.024 99.188 69.401 86.812 71.511 86.470 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235910.6826 DIHED = 1715.3038 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0086 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8812.856 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9267.885 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.148 97.348 86.041 99.223 68.117 84.003 71.520 86.494 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 7.481E+17 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12200 TIME(PS) = 12.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 230904.1897 DIHED = 1545.1137 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = -0.0004 EELEC = 0.0354 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9379.599 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9267.914 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.535 101.372 86.049 99.247 72.611 88.299 71.521 86.509 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12400 TIME(PS) = 12.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237761.3460 DIHED = 1585.5390 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0052 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8698.796 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9268.975 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.632 98.826 86.060 99.275 70.050 86.211 71.524 86.526 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12600 TIME(PS) = 12.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 227242.5349 DIHED = 1508.8070 1-4 NB = 0.0000 1-4 EEL = -0.0008 VDWAALS = 0.0000 EELEC = 0.0065 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9332.459 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9268.673 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.060 101.859 86.063 99.297 73.300 88.294 71.521 86.538 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 12800 TIME(PS) = 12.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234786.2101 DIHED = 1526.7693 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0042 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 12800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9865.112 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9271.650 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.553 102.371 86.080 99.329 72.584 88.517 71.531 86.559 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13000 TIME(PS) = 13.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235250.0871 DIHED = 1672.7977 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0059 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9916.098 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9273.013 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.096 103.787 86.088 99.354 75.972 90.178 71.532 86.573 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13200 TIME(PS) = 13.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237840.7311 DIHED = 1531.5109 1-4 NB = 0.0000 1-4 EEL = -0.0002 VDWAALS = 0.0000 EELEC = 0.0037 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8851.461 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9274.096 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.394 100.006 86.093 99.374 70.724 87.237 71.531 86.583 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13400 TIME(PS) = 13.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234579.1736 DIHED = 1788.0523 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.1058 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10804.873 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9276.929 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.984 106.903 86.107 99.402 78.564 92.651 71.538 86.601 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13600 TIME(PS) = 13.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 236917.1027 DIHED = 1617.2365 1-4 NB = 0.0000 1-4 EEL = -0.0014 VDWAALS = -0.0001 EELEC = 0.0203 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9443.544 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9277.954 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.102 101.133 86.112 99.421 72.134 87.951 71.537 86.609 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 13800 TIME(PS) = 13.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 242438.1720 DIHED = 1461.4740 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 0.0000 EELEC = 0.0060 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 13800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8574.218 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9281.561 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.419 97.536 86.131 99.450 68.666 84.304 71.549 86.627 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14000 TIME(PS) = 14.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 240349.3721 DIHED = 1590.1210 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0097 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9229.291 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9281.383 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.402 100.239 86.133 99.465 70.499 86.652 71.545 86.633 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 3.239E+17 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14200 TIME(PS) = 14.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237638.6614 DIHED = 1559.4011 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0076 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9403.788 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9281.809 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.680 100.654 86.137 99.482 71.870 87.119 71.543 86.641 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14400 TIME(PS) = 14.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 242430.2350 DIHED = 1661.5775 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = -0.0001 EELEC = 0.0324 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9317.611 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9284.082 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.741 101.024 86.149 99.505 71.978 87.650 71.550 86.654 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14600 TIME(PS) = 14.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232769.4294 DIHED = 1554.1693 1-4 NB = 0.0000 1-4 EEL = -0.0035 VDWAALS = 0.0000 EELEC = 0.0164 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10095.474 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9284.019 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.750 104.567 86.147 99.514 76.746 91.186 71.542 86.653 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 14800 TIME(PS) = 14.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234887.0960 DIHED = 1607.4404 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 0.0000 EELEC = 0.0063 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 14800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9725.959 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9287.373 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.444 102.502 86.168 99.543 74.236 89.062 71.556 86.672 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15000 TIME(PS) = 15.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235078.7471 DIHED = 1703.6770 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0068 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9184.442 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9288.621 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.362 99.070 86.175 99.561 69.695 85.912 71.559 86.683 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15200 TIME(PS) = 15.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 238697.9739 DIHED = 1629.3879 1-4 NB = 0.0000 1-4 EEL = -0.0002 VDWAALS = 0.0000 EELEC = 0.0095 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9789.112 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9291.251 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 90.030 104.298 86.188 99.585 74.986 91.125 71.567 86.697 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15400 TIME(PS) = 15.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 239176.8947 DIHED = 1631.9490 1-4 NB = 0.0000 1-4 EEL = -0.0009 VDWAALS = 0.0000 EELEC = 0.0097 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10030.864 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9294.077 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.570 104.379 86.205 99.609 76.484 90.675 71.578 86.713 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15600 TIME(PS) = 15.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 236716.5795 DIHED = 1733.4765 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0130 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9723.792 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9296.875 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.313 102.696 86.218 99.635 73.467 89.386 71.586 86.731 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 15800 TIME(PS) = 15.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233813.5880 DIHED = 1630.4962 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = -0.0013 EELEC = 0.0436 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 15800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10197.091 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9300.688 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 93.251 106.421 86.237 99.663 77.981 92.867 71.600 86.751 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 16000 TIME(PS) = 16.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 240501.1323 DIHED = 1572.8054 1-4 NB = 0.0000 1-4 EEL = -0.0017 VDWAALS = -0.0008 EELEC = 0.2735 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 16000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9872.482 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9305.116 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.229 101.842 86.261 99.695 71.977 87.820 71.619 86.774 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 2.188E+17 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 16200 TIME(PS) = 16.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 243493.5886 DIHED = 1795.2717 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 0.0000 EELEC = 0.0230 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 16200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9156.164 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9306.516 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.666 99.632 86.271 99.713 70.754 86.282 71.625 86.788 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 16400 TIME(PS) = 16.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 240229.6751 DIHED = 1602.6091 1-4 NB = 0.0000 1-4 EEL = -0.0001 VDWAALS = 0.0000 EELEC = 0.0207 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 16400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9561.766 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9308.509 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.249 100.177 86.283 99.733 70.227 86.226 71.632 86.802 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 16600 TIME(PS) = 16.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 243331.9867 DIHED = 1559.4263 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = 0.0000 EELEC = 0.0089 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 16600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8588.477 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9310.036 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 81.681 96.385 86.295 99.756 67.081 83.355 71.641 86.820 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 16800 TIME(PS) = 16.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237286.6827 DIHED = 1658.0043 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = 0.0000 EELEC = 0.0206 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 16800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9409.614 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9309.774 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.870 101.409 86.296 99.770 72.753 87.994 71.639 86.829 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 17000 TIME(PS) = 17.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235719.0136 DIHED = 1565.7506 1-4 NB = 0.0000 1-4 EEL = -0.0012 VDWAALS = -0.0001 EELEC = 0.0273 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 17000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10216.467 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9309.813 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.571 104.000 86.298 99.783 74.500 90.116 71.637 86.838 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 17200 TIME(PS) = 17.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 238258.3175 DIHED = 1528.9518 1-4 NB = 0.0000 1-4 EEL = -0.0077 VDWAALS = -0.0086 EELEC = 0.0606 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 17200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9584.017 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9310.172 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 86.017 100.841 86.299 99.794 71.003 87.156 71.634 86.844 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 17400 TIME(PS) = 17.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 235991.5704 DIHED = 1502.0662 1-4 NB = 0.0000 1-4 EEL = -0.0024 VDWAALS = -0.0002 EELEC = 0.0413 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 17400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9733.200 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9310.589 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.458 102.248 86.300 99.804 73.285 88.777 71.630 86.848 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 17600 TIME(PS) = 17.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 234928.0295 DIHED = 1486.1129 1-4 NB = 0.0000 1-4 EEL = -0.0003 VDWAALS = 0.0000 EELEC = 0.0133 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 17600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9576.003 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9312.241 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 88.146 102.986 86.308 99.823 73.134 89.378 71.635 86.861 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 17800 TIME(PS) = 17.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 236473.3910 DIHED = 1460.1902 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0191 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 17800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9788.405 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9312.121 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.031 101.815 86.307 99.834 72.135 87.851 71.631 86.867 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 18000 TIME(PS) = 18.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 236291.5276 DIHED = 1539.2009 1-4 NB = 0.0000 1-4 EEL = -0.0007 VDWAALS = 0.0000 EELEC = 0.0326 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 18000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9028.564 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9311.702 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.573 98.908 86.305 99.839 69.649 85.577 71.625 86.867 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = 1.004E+17 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 18200 TIME(PS) = 18.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 240417.3042 DIHED = 1496.4794 1-4 NB = 0.0000 1-4 EEL = -0.0015 VDWAALS = -0.0001 EELEC = 0.0367 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 18200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9590.147 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9312.313 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 89.123 102.657 86.305 99.848 73.726 89.051 71.622 86.870 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 18400 TIME(PS) = 18.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233638.0571 DIHED = 1532.9613 1-4 NB = 0.0000 1-4 EEL = -0.0086 VDWAALS = 0.0000 EELEC = 0.0227 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 18400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9063.526 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9313.515 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.356 99.830 86.310 99.862 70.339 86.389 71.623 86.878 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 18600 TIME(PS) = 18.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233972.8108 DIHED = 1777.9758 1-4 NB = 0.0000 1-4 EEL = -0.0008 VDWAALS = 0.0000 EELEC = 0.0094 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 18600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 10307.971 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9316.855 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 91.943 104.965 86.324 99.882 76.578 91.095 71.634 86.892 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 18800 TIME(PS) = 18.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 233828.3301 DIHED = 1672.4723 1-4 NB = 0.0000 1-4 EEL = -0.0004 VDWAALS = 0.0000 EELEC = 0.0170 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 18800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9725.306 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9321.164 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.853 101.149 86.344 99.906 72.646 87.376 71.650 86.909 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 19000 TIME(PS) = 19.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237365.0146 DIHED = 1559.1176 1-4 NB = 0.0000 1-4 EEL = -0.0024 VDWAALS = 0.0000 EELEC = 0.0140 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 19000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9246.048 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9325.103 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 85.145 99.130 86.361 99.927 69.943 85.836 71.663 86.924 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 19200 TIME(PS) = 19.200 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 237491.3834 DIHED = 1424.8093 1-4 NB = 0.0000 1-4 EEL = -0.0079 VDWAALS = -0.0005 EELEC = 0.0727 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 19200 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8082.671 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9328.633 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 78.001 93.433 86.370 99.941 63.365 80.226 71.668 86.932 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 19400 TIME(PS) = 19.400 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 232677.3472 DIHED = 1802.3618 1-4 NB = 0.0000 1-4 EEL = -0.0185 VDWAALS = -0.0018 EELEC = 0.1709 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 19400 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9033.643 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9327.996 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 84.106 97.374 86.349 99.930 69.077 84.130 71.644 86.914 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 19600 TIME(PS) = 19.600 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 229810.1956 DIHED = 1290.6982 1-4 NB = 0.0000 1-4 EEL = -0.2427 VDWAALS = -0.0003 EELEC = -0.0284 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 19600 Energy (this step): Bond =********* Angle = 0.000 Torsion = 8957.921 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9324.529 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 81.433 97.916 86.314 99.907 66.482 84.021 71.606 86.882 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 19800 TIME(PS) = 19.800 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 205410.5146 DIHED = 1274.1268 1-4 NB = -0.0015 1-4 EEL = -0.2941 VDWAALS = 0.0000 EELEC = 0.0574 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 19800 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9736.012 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9319.305 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 87.501 102.210 86.267 99.880 72.381 87.993 71.556 86.846 =============================================================================== NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NB-update: NPAIRS = 4152 HBPAIR = 178 NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 188261.7156 DIHED = 1151.0205 1-4 NB = -0.0171 1-4 EEL = -0.8429 VDWAALS = -0.0001 EELEC = -0.1062 EHBOND = 0.0000 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 20000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9035.106 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9314.875 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.802 99.552 86.227 99.867 68.963 86.248 71.515 86.830 =============================================================================== RESULT OF LEAST SQUARE FIT OVER 2000 STEPS ENERGY DRIFT PER STEP =************** ETOT(AT X=0) = -1.646E+21 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) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 218480.3598 DIHED = 1445.9418 1-4 NB = ************ 1-4 EEL = 44.5054 VDWAALS = ************ EELEC = -73.5009 EHBOND = 26.0703 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ =============================================================================== NMR restraints for step 20000 Energy (this step): Bond =********* Angle = 0.000 Torsion = 9035.106 Energy (tot. run) : Bond =********* Angle = 0.000 Torsion = 9314.875 DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3 This step Entire run This step Entire run ave. rms ave. rms ave. rms ave. rms Bond ******* ******* ******* ******* ******* ******* ******* ******* Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Torsion 83.802 99.552 86.227 99.867 68.963 86.248 71.515 86.830 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 20000 TIME(PS) = 20.000 TEMP(K) =********* PRESS = 0.00 Etot = ************ EKtot = ************ EPtot = ************ BOND = ************ ANGLE = 48062.4588 DIHED = 281.4091 1-4 NB = ************ 1-4 EEL = 208.9669 VDWAALS = ************ EELEC = 344.9237 EHBOND = 3784.3303 CONSTRAINT = ************ EAMBER (non-constraint) = ************ ------------------------------------------------------------------------------ NMR restraints on final step: ------------------------------------------------------------------------------ Final Restraint Analysis for coords: monrmd.f36g003.xyz Restraints, deviations, and energy contributions: pencut = 0.10 ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ H GLU 4 -- H GLU 5: 493.957 3.500 490.457 15686.633 d H GLU 5 -- H LEU 6: 788.437 3.500 784.937 25109.971 d H LEU 6 -- H LYS 7: 327.851 3.500 324.351 10371.224 d H LYS 7 -- H GLY 8: 571.316 3.500 567.816 18162.128 d H ILE 9 -- H PHE 10: 546.157 3.500 542.657 17357.037 d H PHE 10 -- H GLU 11: 690.418 3.500 686.918 21973.390 d H GLU 11 -- H LYS 12: 184.204 3.500 180.704 5774.534 d H LYS 12 -- H TYR 13: 399.273 3.500 395.773 12656.731 d H TYR 13 -- H ALA 14: 455.872 3.500 452.372 14467.905 d H ALA 14 -- H ALA 15: 338.715 3.500 335.215 10718.864 d HA ALA 14 -- H ALA 15: 229.997 3.500 226.497 7239.915 d H ALA 15 -- H LYS 16: 618.865 3.500 615.365 19683.672 d H LYS 16 -- H GLU 17: 281.743 3.500 278.243 8895.770 d H GLU 17 -- H GLY 18: 1036.248 4.500 1031.748 33007.927 d *HA3 GLY 18 -- H ASP 19: 317.098 3.880 313.218 10014.971 d H ASN 21 -- H GLN 22: 2597.134 3.500 2593.634 82988.285 d HA ASN 21 -- H GLN 22: 1728.834 3.500 1725.334 55202.681 d HA GLN 22 -- H LEU 23: 317.183 3.500 313.683 10029.850 d H GLN 22 -- H LEU 23: 1230.114 4.500 1225.614 39211.642 d HA LEU 23 -- H SER 24: 993.961 3.500 990.461 31686.749 d H LYS 25 -- H GLU 26: 1607.968 3.500 1604.468 51334.973 d H GLU 26 -- H GLU 27: 4435.437 3.500 4431.937141813.985 d H GLU 27 -- H LEU 28: 3707.409 3.500 3703.909118517.098 d H LEU 28 -- H LYS 29: 2896.885 3.500 2893.385 92580.319 d H LYS 29 -- H LEU 30: 3955.607 4.500 3951.107126427.425 d H LEU 30 -- H LEU 31: 5016.246 3.500 5012.746160399.884 d H LEU 31 -- H LEU 32: 4785.758 3.500 4782.258153024.241 d H GLN 33 -- H THR 34: 5810.815 3.500 5807.315185826.087 d H THR 34 -- H GLU 35: 5026.277 3.500 5022.777160720.851 d H GLU 35 -- H GLY 36: 6579.518 3.500 6576.018210424.563 d H SER 38 -- H LEU 39: 5838.842 3.500 5835.342186722.948 d H LEU 40 -- H LYS 41: 7217.035 3.500 7213.535230825.113 d HA LYS 41 -- H GLY 42: 3743.760 3.500 3740.260119680.315 d H SER 44 -- H THR 45: 25265.270 3.500 25261.770808368.648 d H THR 45 -- H LEU 46: 24209.464 3.500 24205.964774582.849 d H LEU 46 -- H ASP 47: 38474.134 3.500 38470.634********** d H GLU 48 -- H LEU 49: 52540.698 3.500 52537.198********** d H LEU 49 -- H PHE 50: 267329.027 3.500267325.527********** d H PHE 50 -- H GLU 51: ********** 3.500******************** d H LEU 53 -- H ASP 54: 44350.512 3.500 44347.012********** d H ASN 56 -- H GLY 57: 110141.225 3.500110137.725********** d H GLY 57 -- H ASP 58: 6445.651 3.500 6442.151206140.818 d H GLY 59 -- H GLU 60: 8023.864 3.500 8020.364256643.653 d *HA3 GLY 59 -- H GLU 60: 4131.254 3.880 4127.374132067.956 d HA GLU 60 -- H VAL 61: 1127.081 3.500 1123.581 35946.586 d H VAL 61 -- H SER 62: 2226.902 4.500 2222.402 71108.875 d HA SER 62 -- H PHE 63: 6013.860 3.500 6010.360192323.516 d H PHE 63 -- H GLU 64: 25718.867 3.500 25715.367822883.747 d HA PHE 63 -- H GLU 64: 20387.066 4.500 20382.566652234.126 d H GLU 64 -- H GLU 65: 47888.931 3.500 47885.431********** d H GLU 65 -- H PHE 66: 76722.535 3.500 76719.035********** d H PHE 66 -- H GLN 67: 118539.640 3.500118536.140********** d H GLN 67 -- H VAL 68: 96969.356 3.500 96965.856********** d H VAL 70 -- H LYS 71: 536885.778 3.500536882.278********** d H LYS 72 -- H ILE 73: ********** 3.500******************** d H GLY 36 -- *HD3 PRO 37: 5395.384 3.880 5391.504172520.125 d H ILE 9 -- HA PHE 10: 814.972 4.500 810.472 25927.092 d H ILE 9 -- HZ PHE 10: 1284.281 4.500 1279.781 40944.986 d H PHE 10 -- *HD13 ILE 9: 346.183 5.160 341.023 10904.724 d H GLN 22 -- CG LEU 23: 2074.101 6.700 2067.401 66148.821 d H SER 24 -- CG LEU 23: 725.583 6.700 718.883 22996.255 d H SER 38 -- *HD3 PRO 37: 6695.338 4.950 6690.388214084.407 d H LEU 49 -- *HB3 PHE 50: 610897.489 4.950610892.539********** d H VAL 61 -- HA SER 62: 3002.019 4.500 2997.519 95912.598 d H GLU 65 -- *HB3 PHE 66: 116552.923 4.950116547.973********** d H PHE 66 -- *HE22 GLN 67: 259380.410 6.520259373.890********** d H LEU 69 -- CB VAL 70: 53586.317 6.700 53579.617********** d H LEU 69 -- HA VAL 68: 207961.249 4.500207956.749********** d H LYS 71 -- CB VAL 70: 378380.289 6.700378373.589********** d H ILE 73 -- HA SER 74: ********** 6.000******************** d HA GLU 5 -- H GLY 8: 1295.474 4.500 1290.974 41303.160 d HA LEU 6 -- H ILE 9: 1739.654 3.500 1736.154 55548.933 d *HA3 GLY 8 -- H GLU 11: 2029.573 3.880 2025.693 64814.186 d HA PHE 10 -- H TYR 13: 983.155 4.500 978.655 31308.960 d HA TYR 13 -- H LYS 16: 437.678 4.500 433.178 13853.710 d HA GLU 26 -- H LYS 29: 9255.058 3.500 9251.558296041.849 d HA LEU 28 -- H LEU 31: 11046.323 4.500 11041.823353330.351 d HA LEU 31 -- H THR 34: 15255.422 6.000 15249.422487973.512 d HA LEU 32 -- H GLU 35: 14878.652 4.500 14874.152475964.872 d HA GLN 33 -- H GLY 36: 15566.422 4.500 15561.922497973.498 d HA THR 45 -- H GLU 48: 97139.333 4.500 97134.833********** d HA LEU 46 -- H LEU 49: 98147.459 3.500 98143.959********** d HA ASP 47 -- H PHE 50: 218830.873 4.500218826.373********** d HA ASP 47 -- H PHE 50: 218830.873 4.500218826.373********** d HA PHE 50 -- H LEU 53: 963369.832 4.500963365.332********** d HA GLU 51 -- H ASP 54: 439490.546 3.500439487.046********** d HA LEU 53 -- H ASN 56: 155647.416 4.500155642.916********** d HA ASP 54 -- H GLY 57: 75980.771 6.000 75974.771********** d HA GLU 64 -- H GLN 67: 230545.911 4.500230541.411********** d HA GLU 65 -- H VAL 68: 79810.428 4.500 79805.928********** d HA PHE 66 -- H LEU 69: 330907.653 3.500330904.153********** d HA VAL 68 -- H LYS 71: 639926.153 4.500639921.653********** d HA VAL 70 -- H ILE 73: ********** 4.500******************** d H PHE 63 -- *HB3 PHE 66: 190087.569 4.950190082.619********** d H LEU 40 -- H SER 38: 11540.959 4.500 11536.459369158.681 d H ASP 47 -- H PHE 50: 159206.893 4.500159202.393********** d H ASP 47 -- *HB3 PHE 50: 502489.441 4.950502484.491********** d H LEU 49 -- *HG23 THR 45: 36594.830 5.160 36589.670********** d H GLU 51 -- H LEU 53: 949851.329 6.000949845.329********** d H GLU 60 -- HA SER 62: 4006.768 6.000 4000.768128016.573 d H GLU 64 -- *HB3 PHE 66: 164440.666 6.520164434.146********** d H GLU 64 -- HA SER 62: 31720.168 4.500 31715.668********** d H GLU 64 -- *HE22 GLN 67: 383984.107 6.520383977.587********** d H GLU 65 -- HA SER 62: 79534.911 6.000 79528.911********** d H GLN 67 -- CB VAL 70: 459161.195 8.200459152.995********** d H LYS 72 -- HA VAL 68: 381550.639 6.000381544.639********** d H LYS 72 -- CB VAL 70: 120004.337 8.200119996.137********** d H ALA 14 -- HA PHE 10: 1378.957 6.000 1372.957 43926.639 d H LYS 12 -- *HB3 LEU 31: 30467.573 4.950 30462.623974795.932 d H ASN 21 -- *HE2 PHE 10: 1377.324 5.040 1372.284 43905.102 d H LEU 31 -- CG LEU 23: 24050.804 6.700 24044.104769403.321 d H THR 34 -- HA LEU 6: 43131.667 4.500 43127.167********** d H PHE 63 -- HZ PHE 50: 36963.746 4.500 36959.246********** d H PHE 66 -- *HE2 PHE 10: 213953.057 6.690213946.367********** d H ILE 9 -- CG LEU 31: 28968.289 8.200 28960.089926714.842 d H PHE 10 -- CG LEU 23: 4528.441 6.700 4521.741144687.706 d H GLU 11 -- CG LEU 23: 5113.568 8.200 5105.368163363.775 d H LYS 12 -- CG LEU 23: 5260.273 8.200 5252.073168058.337 d H TYR 13 -- CG LEU 23: 5625.265 6.700 5618.565179786.071 d H TYR 13 -- *HB3 LEU 31: 30856.754 4.950 30851.804987249.732 d H ALA 14 -- CG LEU 23: 5902.305 5.700 5896.605188683.370 d H LEU 23 -- HZ PHE 63: 165146.556 4.500165142.056********** d H SER 24 -- HA VAL 61: 158527.397 4.500158522.897********** d H LYS 25 -- HA VAL 61: 156817.215 3.500156813.715********** d H GLU 27 -- CG LEU 23: 8477.192 6.700 8470.492271047.733 d H LEU 28 -- CG LEU 23: 12183.787 6.700 12177.087389658.800 d H LEU 32 -- CG LEU 23: 28836.047 6.700 28829.347922531.109 d H THR 34 -- *HD13 ILE 9: 45067.324 6.740 45060.584********** d H GLY 36 -- H LEU 40: 23631.428 4.500 23626.928756053.702 d H ASP 47 -- CB VAL 70: 209516.274 8.200209508.074********** d H LEU 49 -- CB VAL 70: 171958.374 8.200171950.174********** d H PHE 50 -- *HB3 ASN 56: 241407.126 6.520241400.606********** d H VAL 61 -- CG LEU 23: 158480.752 6.700158474.052********** d H VAL 61 -- HG LEU 23: 158474.896 6.000158468.896********** d H GLU 65 -- H ASP 54: 84928.784 6.000 84922.784********** d H LEU 23 -- H VAL 61: 159324.594 6.000159318.594********** d *HG3 GLU 4 -- H GLU 35: 47910.105 6.520 47903.585********** d HG LEU 6 -- HZ PHE 63: 166288.738 6.000166282.738********** d HG LEU 23 -- *HE2 PHE 10: 5323.753 6.690 5317.063170138.023 d *HE2 PHE 63 -- HZ PHE 10: 169471.690 6.690169465.000********** d *HD2 PHE 66 -- *HD2 PHE 10: 237140.483 7.460237133.023********** d CG LEU 23 -- *HD2 PHE 10: 5129.966 8.890 5121.076163866.419 d H PHE 63 -- HA GLN 22: 161678.529 6.000161672.529********** d *HE2 PHE 10 -- HA GLN 22: 4186.900 6.690 4180.210133758.726 d *HE2 PHE 10 -- HA ASN 21: 1853.816 6.690 1847.126 59100.031 d *HD2 PHE 10 -- *HD2 PHE 63: 168827.165 4.400168822.765********** d *HD2 TYR 13 -- HA LEU 31: 31397.829 5.040 31392.789********** d *HD2 PHE 10 -- *HB3 PHE 66: 239876.374 5.530239870.844********** d *HE2 TYR 13 -- HA LEU 31: 33242.869 5.040 33237.829********** d *HD2 PHE 66 -- HA PHE 63: 181509.160 5.040181504.120********** d HZ PHE 50 -- CB VAL 70: 178891.834 5.700178886.134********** d *HD2 PHE 66 -- CB VAL 70: 377157.979 6.120377151.859********** d *HE2 TYR 13 -- CG LEU 31: 32577.413 7.240 32570.173********** d HZ PHE 10 -- CG LEU 23: 5209.397 6.700 5202.697166478.308 d *HE2 PHE 63 -- HA PHE 63: 12127.952 5.040 12122.912387925.181 d H LEU 23 -- CG LEU 23: 844.722 6.700 838.022 26808.691 d H PHE 50 -- *HB3 PHE 50: 343612.633 3.880343608.753********** d H PHE 50 -- *HE2 PHE 50: 110441.891 5.040110436.851********** d H ASN 56 -- *HB3 ASN 56: 107446.663 3.880107442.783********** d H PHE 63 -- HZ PHE 63: 7566.395 4.500 7561.895241972.624 d H ILE 73 -- *HD13 ILE 73: ********** 5.160******************** d H GLN 67 -- *HE22 GLN 67: 140841.650 6.520140835.130********** d N GLU 4 -- CA GLU 4: -155.709 -80.000 75.709 55.479 t CA GLU 4 -- C GLU 4: -152.792 -80.000 72.792 52.814 t N GLU 5 -- CA GLU 5: 4.274 0.000 4.274 0.278 t N LEU 6 -- CA LEU 6: -179.538 -80.000 99.538 77.255 t N LYS 7 -- CA LYS 7: 122.192 0.000 122.192 97.957 t CA LYS 7 -- C LYS 7: 126.334 0.000 126.334 101.743 t CA PHE 10 -- C PHE 10: -175.015 -80.000 95.015 73.122 t N GLU 11 -- CA GLU 11: 37.121 0.000 37.121 20.216 t CA GLU 11 -- C GLU 11: 18.844 0.000 18.844 5.409 t N LYS 12 -- CA LYS 12: -180.609 -80.000 100.609 78.234 t N TYR 13 -- CA TYR 13: -90.084 -80.000 10.084 1.549 t CA TYR 13 -- C TYR 13: -188.515 -80.000 108.515 85.459 t CA ALA 15 -- C ALA 15: 77.502 0.000 77.502 57.118 t N GLU 26 -- CA GLU 26: -172.369 -80.000 92.369 70.704 t CA GLU 26 -- C GLU 26: -189.510 -80.000 109.510 86.368 t N GLU 27 -- CA GLU 27: 130.168 0.000 130.168 105.247 t CA GLU 27 -- C GLU 27: 127.721 0.000 127.721 103.011 t N LEU 28 -- CA LEU 28: -194.062 -80.000 114.062 90.528 t CA LEU 28 -- C LEU 28: -182.908 -80.000 102.908 80.335 t N LYS 29 -- CA LYS 29: 130.320 0.000 130.320 105.385 t CA LYS 29 -- C LYS 29: -160.111 -80.000 80.111 59.502 t N LEU 30 -- CA LEU 30: -98.724 -80.000 18.724 5.340 t CA LEU 30 -- C LEU 30: 132.500 0.000 132.500 107.378 t N LEU 31 -- CA LEU 31: -202.054 -80.000 122.054 97.831 t CA LEU 31 -- C LEU 31: -185.022 -80.000 105.022 82.266 t CA LEU 32 -- C LEU 32: -183.811 -80.000 103.811 81.160 t N GLN 33 -- CA GLN 33: 114.383 0.000 114.383 90.822 t N ASP 47 -- CA ASP 47: -179.563 -80.000 99.563 77.278 t CA ASP 47 -- C ASP 47: -180.072 -80.000 100.072 77.743 t N LEU 49 -- CA LEU 49: -180.012 -80.000 100.012 77.689 t N PHE 50 -- CA PHE 50: -179.806 -80.000 99.806 77.500 t CA GLU 51 -- C GLU 51: -181.873 -80.000 101.873 79.389 t CA GLU 52 -- C GLU 52: -179.706 -80.000 99.706 77.409 t N ASP 54 -- CA ASP 54: -180.537 -80.000 100.537 78.168 t CA ASP 54 -- C ASP 54: -182.160 -80.000 102.160 79.652 t N LYS 55 -- CA LYS 55: -180.117 -80.000 100.117 77.784 t CA GLU 64 -- C GLU 64: -182.149 -80.000 102.149 79.641 t N GLU 65 -- CA GLU 65: -181.409 -80.000 101.409 78.965 t CA PHE 66 -- C PHE 66: -177.980 -80.000 97.980 75.832 t N GLN 67 -- CA GLN 67: 126.276 0.000 126.276 101.690 t CA GLN 67 -- C GLN 67: 126.702 0.000 126.702 102.079 t CA VAL 68 -- C VAL 68: -179.846 -80.000 99.846 77.537 t N LEU 69 -- CA LEU 69: -168.198 -80.000 88.198 66.892 t CA VAL 70 -- C VAL 70: -181.994 -80.000 101.994 79.499 t N LYS 71 -- CA LYS 71: -178.849 -80.000 98.849 76.625 t CG LYS 1 -- HB2 LYS 1: -52.101 60.000 112.101 26.533 t CD LYS 1 -- HG2 LYS 1: 124.152 80.000 44.152 5.938 t NZ LYS 1 -- HE2 LYS 1: 11.608 60.000 48.392 7.133 t CE LYS 1 -- HD2 LYS 1: -90.613 60.000 150.613 38.264 t C LYS 1 -- HA LYS 1: 94.830 80.000 14.830 0.670 t OG SER 2 -- HB2 SER 2: 177.558 80.000 97.558 22.103 t C SER 2 -- HA SER 2: 155.225 80.000 75.225 15.300 t CG PRO 3 -- HB2 PRO 3: 196.415 80.000 116.415 27.847 t N PRO 3 -- HD2 PRO 3: 39.222 60.000 20.778 1.315 t C PRO 3 -- HA PRO 3: -1.295 60.000 61.295 11.056 t CG GLU 4 -- HB2 GLU 4: -8.008 60.000 68.008 13.101 t CD GLU 4 -- HG2 GLU 4: 140.370 80.000 60.370 10.774 t C GLU 4 -- HA GLU 4: 45.235 60.000 14.765 0.664 t CG GLU 5 -- HB2 GLU 5: 112.690 80.000 32.690 3.255 t CD GLU 5 -- HG2 GLU 5: 104.502 80.000 24.502 1.829 t C GLU 5 -- HA GLU 5: 4.089 60.000 55.911 9.416 t CG LEU 6 -- HB2 LEU 6: 107.892 80.000 27.892 2.370 t CD1 LEU 6 -- CD2 LEU 6: -1.384 60.000 61.384 11.083 t C LEU 6 -- HA LEU 6: 10.928 60.000 49.072 7.335 t CG LYS 7 -- HB2 LYS 7: 101.748 80.000 21.748 1.441 t CD LYS 7 -- HG2 LYS 7: 111.075 80.000 31.075 2.942 t NZ LYS 7 -- HE2 LYS 7: 235.041 80.000 155.041 39.613 t CE LYS 7 -- HD2 LYS 7: 233.937 80.000 153.937 39.276 t C GLY 8 -- HA2 GLY 8: 49.116 60.000 10.884 0.361 t CD1 ILE 9 -- HG12 ILE 9: 129.943 80.000 49.943 7.598 t C ILE 9 -- HA ILE 9: 246.552 80.000 166.552 43.119 t CG PHE 10 -- HB2 PHE 10: 141.619 80.000 61.619 11.155 t C PHE 10 -- HA PHE 10: 18.534 60.000 41.466 5.238 t CG GLU 11 -- HB2 GLU 11: -79.891 60.000 139.891 34.998 t CD GLU 11 -- HG2 GLU 11: 231.651 80.000 151.651 38.580 t C GLU 11 -- HA GLU 11: 10.351 60.000 49.649 7.509 t CD LYS 12 -- HG2 LYS 12: 98.455 80.000 18.455 1.038 t NZ LYS 12 -- HE2 LYS 12: -101.755 60.000 161.755 41.658 t CE LYS 12 -- HD2 LYS 12: -1.386 60.000 61.386 11.084 t C LYS 12 -- HA LYS 12: 3.406 60.000 56.594 9.624 t CG TYR 13 -- HB2 TYR 13: -18.604 60.000 78.604 16.329 t C TYR 13 -- HA TYR 13: -82.362 60.000 142.362 35.751 t C ALA 14 -- HA ALA 14: 181.817 80.000 101.817 23.400 t CG LYS 16 -- HB2 LYS 16: 245.857 80.000 165.857 42.907 t CD LYS 16 -- HG2 LYS 16: 108.225 80.000 28.225 2.427 t NZ LYS 16 -- HE2 LYS 16: 14.108 60.000 45.892 6.415 t CE LYS 16 -- HD2 LYS 16: -68.313 60.000 128.313 31.471 t C LYS 16 -- HA LYS 16: -8.889 60.000 68.889 13.369 t CG GLU 17 -- HB2 GLU 17: 134.859 80.000 54.859 9.096 t CD GLU 17 -- HG2 GLU 17: -107.835 60.000 167.835 43.510 t C GLU 17 -- HA GLU 17: 1.062 60.000 58.938 10.338 t C GLY 18 -- HA2 GLY 18: 45.177 60.000 14.823 0.669 t CG ASP 19 -- HB2 ASP 19: -63.792 60.000 123.792 30.094 t C ASP 19 -- HA ASP 19: 244.344 80.000 164.344 42.447 t CG PRO 20 -- HB2 PRO 20: 224.606 80.000 144.606 36.434 t CD PRO 20 -- HG2 PRO 20: 2.243 60.000 57.757 9.978 t N PRO 20 -- HD2 PRO 20: 98.525 80.000 18.525 1.045 t C PRO 20 -- HA PRO 20: 206.567 80.000 126.567 30.939 t CG ASN 21 -- HB2 ASN 21: 209.077 80.000 129.077 31.704 t C ASN 21 -- HA ASN 21: -27.990 60.000 87.990 19.188 t CG GLN 22 -- HB2 GLN 22: 123.303 80.000 43.303 5.712 t CD GLN 22 -- HG2 GLN 22: 4.545 60.000 55.455 9.277 t C GLN 22 -- HA GLN 22: 162.532 80.000 82.532 17.525 t CG LEU 23 -- HB2 LEU 23: 228.016 80.000 148.016 37.473 t CD1 LEU 23 -- CD2 LEU 23: -0.270 60.000 60.270 10.744 t C LEU 23 -- HA LEU 23: 157.263 80.000 77.263 15.920 t OG SER 24 -- HB2 SER 24: 22.370 60.000 37.630 4.313 t C SER 24 -- HA SER 24: 194.231 80.000 114.231 27.181 t CG LYS 25 -- HB2 LYS 25: 106.843 80.000 26.843 2.195 t CD LYS 25 -- HG2 LYS 25: 127.408 80.000 47.408 6.846 t NZ LYS 25 -- HE2 LYS 25: 11.996 60.000 48.004 7.020 t CE LYS 25 -- HD2 LYS 25: -53.272 60.000 113.272 26.889 t C LYS 25 -- HA LYS 25: 181.815 80.000 101.815 23.399 t CG GLU 26 -- HB2 GLU 26: 23.351 60.000 36.649 4.091 t CD GLU 26 -- HG2 GLU 26: -105.293 60.000 165.293 42.736 t C GLU 26 -- HA GLU 26: 8.894 60.000 51.106 7.952 t CG GLU 27 -- HB2 GLU 27: -20.632 60.000 80.632 16.946 t C GLU 27 -- HA GLU 27: 192.921 80.000 112.921 26.782 t CG LEU 28 -- HB2 LEU 28: 97.690 80.000 17.690 0.953 t CD1 LEU 28 -- CD2 LEU 28: 0.954 60.000 59.046 10.371 t C LEU 28 -- HA LEU 28: -2.235 60.000 62.235 11.342 t CG LYS 29 -- HB2 LYS 29: 41.975 60.000 18.025 0.990 t CD LYS 29 -- HG2 LYS 29: -87.907 60.000 147.907 37.440 t NZ LYS 29 -- HE2 LYS 29: -17.019 60.000 77.019 15.846 t CE LYS 29 -- HD2 LYS 29: 16.335 60.000 43.665 5.808 t C LYS 29 -- HA LYS 29: -65.212 60.000 125.212 30.526 t CG LEU 30 -- HB2 LEU 30: 146.004 80.000 66.004 12.491 t CD1 LEU 30 -- CD2 LEU 30: -0.271 60.000 60.271 10.744 t C LEU 30 -- HA LEU 30: 178.642 80.000 98.642 22.433 t CG LEU 31 -- HB2 LEU 31: -31.467 60.000 91.467 20.247 t CD1 LEU 31 -- CD2 LEU 31: -0.472 60.000 60.472 10.805 t C LEU 31 -- HA LEU 31: 2.670 60.000 57.330 9.848 t CG LEU 32 -- HB2 LEU 32: 39.696 60.000 20.304 1.256 t CD1 LEU 32 -- CD2 LEU 32: -7.323 60.000 67.323 12.892 t C LEU 32 -- HA LEU 32: 10.143 60.000 49.857 7.572 t CG GLN 33 -- HB2 GLN 33: 142.061 80.000 62.061 11.289 t CD GLN 33 -- HG2 GLN 33: 26.286 60.000 33.714 3.462 t C GLN 33 -- HA GLN 33: -58.385 60.000 118.385 28.447 t CG2 THR 34 -- OG1 THR 34: 89.764 80.000 9.764 0.290 t C THR 34 -- HA THR 34: 116.216 80.000 36.216 3.995 t CG GLU 35 -- HB2 GLU 35: 242.102 80.000 162.102 41.764 t CD GLU 35 -- HG2 GLU 35: 17.205 60.000 42.795 5.579 t C GLU 35 -- HA GLU 35: -35.346 60.000 95.346 21.429 t C GLY 36 -- HA2 GLY 36: 105.198 80.000 25.198 1.934 t CG PRO 37 -- HB2 PRO 37: 225.681 80.000 145.681 36.762 t CD PRO 37 -- HG2 PRO 37: 161.758 80.000 81.758 17.290 t N PRO 37 -- HD2 PRO 37: -4.484 60.000 64.484 12.028 t C PRO 37 -- HA PRO 37: 4.965 60.000 55.035 9.149 t C SER 38 -- HA SER 38: -18.194 60.000 78.194 16.204 t CG LEU 39 -- HB2 LEU 39: 231.753 80.000 151.753 38.611 t C LEU 39 -- HA LEU 39: 131.330 80.000 51.330 8.020 t CG LEU 40 -- HB2 LEU 40: 230.255 80.000 150.255 38.155 t CD1 LEU 40 -- CD2 LEU 40: 49.355 60.000 10.645 0.345 t C LEU 40 -- HA LEU 40: -95.970 60.000 155.970 39.896 t CG LYS 41 -- HB2 LYS 41: 211.878 80.000 131.878 32.557 t CD LYS 41 -- HG2 LYS 41: -93.788 60.000 153.788 39.231 t CE LYS 41 -- HD2 LYS 41: 244.448 80.000 164.448 42.478 t C LYS 41 -- HA LYS 41: -105.954 60.000 165.954 42.937 t C GLY 42 -- HA2 GLY 42: -62.894 60.000 122.894 29.820 t CG MET 43 -- HB2 MET 43: -49.177 60.000 109.177 25.642 t SD MET 43 -- HG2 MET 43: 197.039 80.000 117.039 28.037 t C MET 43 -- HA MET 43: 178.236 80.000 98.236 22.309 t OG SER 44 -- HB2 SER 44: -51.789 60.000 111.789 26.438 t C SER 44 -- HA SER 44: -0.839 60.000 60.839 10.917 t CG2 THR 45 -- OG1 THR 45: -0.073 60.000 60.073 10.684 t C THR 45 -- HA THR 45: 179.931 80.000 99.931 22.825 t CG LEU 46 -- HB2 LEU 46: 131.127 80.000 51.127 7.959 t CD1 LEU 46 -- CD2 LEU 46: -0.027 60.000 60.027 10.670 t C LEU 46 -- HA LEU 46: 179.860 80.000 99.860 22.804 t CG ASP 47 -- HB2 ASP 47: 211.313 80.000 131.313 32.385 t C ASP 47 -- HA ASP 47: -0.190 60.000 60.190 10.719 t CG GLU 48 -- HB2 GLU 48: 13.106 60.000 46.894 6.699 t CD GLU 48 -- HG2 GLU 48: 224.069 80.000 144.069 36.270 t C GLU 48 -- HA GLU 48: -0.047 60.000 60.047 10.676 t CG LEU 49 -- HB2 LEU 49: 109.450 80.000 29.450 2.642 t CD1 LEU 49 -- CD2 LEU 49: 0.115 60.000 59.885 10.627 t C LEU 49 -- HA LEU 49: -0.153 60.000 60.153 10.708 t CG PHE 50 -- HB2 PHE 50: 99.732 80.000 19.732 1.186 t C PHE 50 -- HA PHE 50: 0.244 60.000 59.756 10.587 t CG GLU 51 -- HB2 GLU 51: 18.020 60.000 41.980 5.368 t CD GLU 51 -- HG2 GLU 51: 182.912 80.000 102.912 23.733 t C GLU 51 -- HA GLU 51: 1.217 60.000 58.783 10.291 t CG GLU 52 -- HB2 GLU 52: 223.179 80.000 143.179 35.999 t CD GLU 52 -- HG2 GLU 52: 23.181 60.000 36.819 4.130 t C GLU 52 -- HA GLU 52: 179.320 80.000 99.320 22.639 t CG LEU 53 -- HB2 LEU 53: 100.894 80.000 20.894 1.330 t CD1 LEU 53 -- CD2 LEU 53: -0.206 60.000 60.206 10.724 t C LEU 53 -- HA LEU 53: 0.028 60.000 59.972 10.653 t C ASP 54 -- HA ASP 54: -0.142 60.000 60.142 10.705 t CG LYS 55 -- HB2 LYS 55: -59.812 60.000 119.812 28.881 t CD LYS 55 -- HG2 LYS 55: 101.620 80.000 21.620 1.424 t NZ LYS 55 -- HE2 LYS 55: 169.269 80.000 89.269 19.577 t CE LYS 55 -- HD2 LYS 55: 101.394 80.000 21.394 1.394 t C LYS 55 -- HA LYS 55: 180.016 80.000 100.016 22.851 t CG ASN 56 -- HB2 ASN 56: -76.312 60.000 136.312 33.907 t C ASN 56 -- HA ASN 56: 181.264 80.000 101.264 23.231 t C GLY 57 -- HA2 GLY 57: 142.550 80.000 62.550 11.439 t C ASP 58 -- HA ASP 58: 194.577 80.000 114.577 27.287 t CG GLU 60 -- HB2 GLU 60: 243.468 80.000 163.468 42.180 t CD GLU 60 -- HG2 GLU 60: -2.759 60.000 62.759 11.502 t C GLU 60 -- HA GLU 60: 197.298 80.000 117.298 28.116 t CG1 VAL 61 -- CG2 VAL 61: 217.669 80.000 137.669 34.321 t C VAL 61 -- HA VAL 61: 113.195 80.000 33.195 3.357 t OG SER 62 -- HB2 SER 62: 216.507 80.000 136.507 33.967 t C SER 62 -- HA SER 62: 4.955 60.000 55.045 9.152 t CG PHE 63 -- HB2 PHE 63: -50.776 60.000 110.776 26.129 t C PHE 63 -- HA PHE 63: 179.489 80.000 99.489 22.691 t C GLU 64 -- HA GLU 64: 171.542 80.000 91.542 20.270 t CG GLU 65 -- HB2 GLU 65: -96.832 60.000 156.832 40.158 t CD GLU 65 -- HG2 GLU 65: 94.020 80.000 14.020 0.599 t C GLU 65 -- HA GLU 65: 182.160 80.000 102.160 23.504 t C PHE 66 -- HA PHE 66: -1.983 60.000 61.983 11.266 t CG GLN 67 -- HB2 GLN 67: -106.614 60.000 166.614 43.138 t CD GLN 67 -- HG2 GLN 67: 88.031 80.000 8.031 0.196 t CG1 VAL 68 -- CG2 VAL 68: 0.158 60.000 59.842 10.614 t C VAL 68 -- HA VAL 68: 1.088 60.000 58.912 10.330 t CG LEU 69 -- HB2 LEU 69: 107.058 80.000 27.058 2.230 t CD1 LEU 69 -- CD2 LEU 69: -0.051 60.000 60.051 10.677 t C LEU 69 -- HA LEU 69: -44.135 60.000 104.135 24.106 t CG1 VAL 70 -- CG2 VAL 70: 0.394 60.000 59.606 10.541 t C VAL 70 -- HA VAL 70: 181.421 80.000 101.421 23.279 t CG LYS 71 -- HB2 LYS 71: -55.033 60.000 115.033 27.426 t CD LYS 71 -- HG2 LYS 71: -63.363 60.000 123.363 29.963 t NZ LYS 71 -- HE2 LYS 71: 95.949 80.000 15.949 0.775 t CE LYS 71 -- HD2 LYS 71: -57.393 60.000 117.393 28.145 t C LYS 71 -- HA LYS 71: 179.905 80.000 99.905 22.817 t CG LYS 72 -- HB2 LYS 72: 41.572 60.000 18.428 1.034 t CD LYS 72 -- HG2 LYS 72: -2.222 60.000 62.222 11.339 t NZ LYS 72 -- HE2 LYS 72: -10.716 60.000 70.716 13.926 t C LYS 72 -- HA LYS 72: 207.829 80.000 127.829 31.323 t CG2 ILE 73 -- CG1 ILE 73: -0.043 60.000 60.043 10.675 t CD1 ILE 73 -- HG12 ILE 73: 8.789 60.000 51.211 7.984 t C ILE 73 -- HA ILE 73: 4.472 60.000 55.528 9.299 t OG SER 74 -- HB2 SER 74: 155.846 80.000 75.846 15.489 t C SER 74 -- HA SER 74: 0.397 60.000 59.603 10.541 t CG GLN 75 -- HB2 GLN 75: -91.340 60.000 151.340 38.485 t CD GLN 75 -- HG2 GLN 75: 100.260 80.000 20.260 1.250 t C GLN 75 -- HA GLN 75: 187.935 80.000 107.935 25.264 t N SER 2 -- C LYS 1: 9.506 170.000 160.494 91.686 t N GLU 4 -- C PRO 3: 0.806 170.000 169.194 96.987 t N LYS 7 -- C LEU 6: 4.042 170.000 165.958 95.015 t N GLY 8 -- C LYS 7: 34.568 170.000 135.432 76.417 t N ILE 9 -- C GLY 8: 28.287 170.000 141.713 80.244 t N PHE 10 -- C ILE 9: 202.441 190.000 12.441 2.357 t N GLU 11 -- C PHE 10: 139.954 170.000 30.046 12.212 t N LYS 12 -- C GLU 11: 30.788 170.000 139.212 78.721 t N TYR 13 -- C LYS 12: 304.708 190.000 114.708 63.792 t N ALA 14 -- C TYR 13: 256.738 190.000 66.738 34.567 t N ALA 15 -- C ALA 14: 164.958 170.000 5.042 0.387 t N LYS 16 -- C ALA 15: 57.604 170.000 112.396 62.383 t N GLU 17 -- C LYS 16: 222.779 190.000 32.779 13.878 t N GLY 18 -- C GLU 17: 258.753 190.000 68.753 35.795 t N PRO 20 -- C ASP 19: 195.353 190.000 5.353 0.436 t N ASN 21 -- C PRO 20: 320.795 190.000 130.795 73.592 t N LEU 23 -- C GLN 22: 223.518 190.000 33.518 14.328 t N GLU 26 -- C LYS 25: 23.666 170.000 146.334 83.059 t N LEU 28 -- C GLU 27: 119.717 170.000 50.283 24.542 t N LEU 30 -- C LYS 29: 154.452 170.000 15.548 3.682 t N LEU 31 -- C LEU 30: 210.388 190.000 20.388 6.328 t N LEU 32 -- C LEU 31: 241.242 190.000 51.242 25.126 t N GLN 33 -- C LEU 32: 154.936 170.000 15.064 3.456 t N THR 34 -- C GLN 33: 220.324 190.000 30.324 12.382 t N GLY 36 -- C GLU 35: 39.729 170.000 130.271 73.273 t N LEU 39 -- C SER 38: 213.248 190.000 23.248 8.071 t N LEU 40 -- C LEU 39: 307.957 190.000 117.957 65.771 t N LYS 41 -- C LEU 40: 91.671 170.000 78.329 41.628 t N GLY 42 -- C LYS 41: 254.700 190.000 64.700 33.325 t N MET 43 -- C GLY 42: 356.063 190.000 166.063 95.079 t N SER 44 -- C MET 43: 0.316 170.000 169.684 97.285 t N ASP 47 -- C LEU 46: 0.034 170.000 169.966 97.457 t N PHE 50 -- C LEU 49: 359.502 190.000 169.502 97.174 t N GLU 51 -- C PHE 50: 2.350 170.000 167.650 96.046 t N LEU 53 -- C GLU 52: 359.880 190.000 169.880 97.404 t N ASP 54 -- C LEU 53: 359.625 190.000 169.625 97.249 t N LYS 55 -- C ASP 54: 357.744 190.000 167.744 96.103 t N GLY 57 -- C ASN 56: 0.405 170.000 169.595 97.231 t N GLY 59 -- C ASP 58: 2.072 170.000 167.928 96.215 t N GLU 60 -- C GLY 59: 355.306 190.000 165.306 94.618 t N VAL 61 -- C GLU 60: 119.808 170.000 50.192 24.486 t N PHE 66 -- C GLU 65: 359.011 190.000 169.011 96.875 t N LEU 69 -- C VAL 68: 1.297 170.000 168.703 96.688 t N VAL 70 -- C LEU 69: 353.310 190.000 163.310 93.402 t N LYS 72 -- C LYS 71: 1.350 170.000 168.650 96.655 t N ILE 73 -- C LYS 72: 151.878 170.000 18.122 5.002 t N SER 74 -- C ILE 73: 347.216 190.000 157.216 89.689 t Total distance penalty: ********** Total torsion penalty: 9431.797 RMS deviation from ideal bonds : *********** RMS deviation from ideal angles: ********** ------------------------------------------------------------------------------ | ELAPSED TIME = 542.636 TOTAL TIME = 542.636 Routine Sec % ---------------------------- | Pairlist 23.51 4.33 | Nonbond 67.12 12.37 | Bond 14.81 2.73 | Angle 66.71 12.29 | Dihedral 300.00 55.28 | Shake 0.00 0.00 | Quick3 0.00 0.00 | Force 0.00 0.00 | Other 70.49 12.99 ---------------------------- | Total 542.64 0.15 Hours | Nonsetup 540.62 99.63% | Setup wallclock 3 seconds | Nonsetup wallclock 678 seconds