------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 9 | Run on 07/15/2009 at 13:09:11 [-O]verwriting output File Assignments: | MDIN: tus1.in | MDOUT: tus1.out | INPCRD: mdw.rst | PARM: tus3x24.top | RESTRT: tus1.rst | REFC: mdw.rst | MDVEL: mdvel | MDEN: mden | MDCRD: tus1.crd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: # Control section &cntrl nmropt=1, Nstlim=50000, dt=0.001, ntx=1, irest=0,ig=2858, ntpr=1, ntwr=1000,ntwx=1000, ntrx=1,tempi=298.15, temp0=298.15, ntt=1, tautp=2.0, nscm=1000, ntb=2, ntp=1, ntc=2, ntf=2, taup=2.0, cut=15.0, ntr=0, ibelly=1, &end &ewald &end &wt type='DUMPFREQ',istep1=1 / &wt type='END' / LISTIN=POUT DISANG=d1.f DUMPAVE=w1.out RES 16 RES 18 RES 20 21 RES 25 37 RES 41 46 RES 58 100 RES 104 RES 107 112 RES 113 155 RES 162 182 RES 185 RES 187 196 RES 199 247 RES 249 250 RES 252 346 RES 349 350 RES 352 354 RES 356 359 RES 361 RES 368 RES 372 374 RES 376 437 RES 439 441 RES 443 532 RES 533 150000 END ibelly atoms FIND N * * * H * * * C * * * O * * * CG * * * SEARCH RES 197 END ibelly more FIND CD * * * HA * * * OE1 * * * OE2 * * * HB2 * * * HB3 * * * HG2 * * * HG3 * * * SEARCH RES 197 END END | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | MKL | Largest sphere to fit in unit cell has radius = 68.822 | New format PARM file being parsed. | Version = 1.000 Date = 07/11/09 Time = 11:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 308147 NTYPES = 17 NBONH = 303884 MBONA = 4387 NTHETH = 9465 MTHETA = 5961 NPHIH = 18004 MPHIA = 11086 NHPARM = 0 NPARM = 0 NNB = 446288 NRES = 100441 NBONA = 4387 NTHETA = 5961 NPHIA = 11086 NUMBND = 60 NUMANG = 120 NPTRA = 49 NATYP = 42 NPHB = 1 IFBOX = 1 NMXRS = 44 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 16 16 20 | Direct force subcell size = 8.8474 8.6027 8.8193 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 1000, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 15.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 1, ntr = 0 Molecular dynamics: nstlim = 50000, nscm = 99999999, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 298.15000, tempi = 298.15000, tautp = 2.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 141.558 Box Y = 137.644 Box Z = 176.386 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 144 NFFT2 = 144 NFFT3 = 180 Cutoff= 15.000 Tol =0.100E-04 Ewald Coefficient = 0.17871 Interpolation order = 4 Warning: Although EWALD will work with belly (for equilibration), it is not strictly correct! LOADING THE BELLY ATOMS AS GROUPS ----- READING GROUP 1; TITLE: LISTIN=POUT GRP 1 RES 16 TO 16 GRP 1 RES 18 TO 18 GRP 1 RES 20 TO 21 GRP 1 RES 25 TO 37 GRP 1 RES 41 TO 46 GRP 1 RES 58 TO 100 GRP 1 RES 104 TO 104 GRP 1 RES 107 TO 112 GRP 1 RES 113 TO 155 GRP 1 RES 162 TO 182 GRP 1 RES 185 TO 185 GRP 1 RES 187 TO 196 GRP 1 RES 199 TO 247 GRP 1 RES 249 TO 250 GRP 1 RES 252 TO 346 GRP 1 RES 349 TO 350 GRP 1 RES 352 TO 354 GRP 1 RES 356 TO 359 GRP 1 RES 361 TO 361 GRP 1 RES 368 TO 368 GRP 1 RES 372 TO 374 GRP 1 RES 376 TO 437 GRP 1 RES 439 TO 441 GRP 1 RES 443 TO 532 GRP 1 RES 533 TO ***** Number of atoms in this group = ***** ----- READING GROUP 2; TITLE: ibelly atoms ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = N SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = H SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = C SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = O SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = CG SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRP 2 RES 197 TO 197 Number of atoms in this group = 5 ----- READING GROUP 3; TITLE: ibelly more ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = CD SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HA SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = OE1 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = OE2 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HB2 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HB3 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HG2 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HG3 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRP 3 RES 197 TO 197 Number of atoms in this group = 8 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 200.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: DUMPFREQ 1 0 0.000000 0.000000 0 0 ** No weight changes given ** RESTRAINTS: Requested file redirections: LISTIN = POUT DISANG = d1.f DUMPAVE = w1.out Restraints will be read from file: d1.f Here are comments from the DISANG input file: ****** COM ( -1)-COM ( -1) NSTEP1= 0 NSTEP2= 0 Atom ranges defining first Center of Mass Group: 3026 -> 3026/ 3028 -> 3028/ 6856 -> 6856/ 6858 -> 6858/ 6860 -> 6860/ 6864 -> 6864/ 6867 -> 6867/ Atom ranges defining second Center of Mass Group: 8380 -> 8380/ 8384 -> 8387/ 8389 -> 8391/ 8397 -> 8397/ 8400 -> 8400/ 8403 -> 8403/ 8405 -> 8405/ 8408 -> 8408/ 8410 -> 8414/ 8416 -> 8416/ 8418 -> 8418/ 8420 -> 8420/ 8422 -> 8422/ R1 = 0.000 R2 = 70.240 R3 = 70.240 R4 = 100.000 RK2 = 10.000 RK3 = 10.000 Rcurr: 70.696 Rcurr-(R2+R3)/2: 0.456 MIN(Rcurr-R2,Rcurr-R3): 0.456 Number of restraints read = 1 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 99908 Sum of charges from parm topology file = -0.00000039 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 11049066 | Integers 7925869 | Nonbonded Pairs Initial Allocation:42694729 | Running AMBER/MPI version on 8 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.7766E-11 at 2.666360 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.23 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- NSTEP = 0 TIME(PS) = 200.000 TEMP(K) = 444.30 PRESS = -189.8 Etot = 648173.4432 EKtot = 272791.2705 EPtot = 375382.1727 BOND = 1396.3660 ANGLE = 3712.0802 DIHED = 4722.7619 1-4 NB = 1764.1612 1-4 EEL = 26004.6524 VDWAALS = 1477448.5454 EELEC = -1139668.4706 EHBOND = 0.0000 RESTRAINT = 2.0761 EAMBER (non-restraint) = 375380.0966 EKCMT = 88804.2611 VIRIAL = 102885.3290 VOLUME = 3436805.4835 Density = 0.8988 Ewald error estimate: 0.3246E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.076 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1 TIME(PS) = 200.001 TEMP(K) = 337.41 PRESS = -188.2 Etot = 582546.3235 EKtot = 207164.1508 EPtot = 375382.1727 BOND = 1396.3660 ANGLE = 3712.0802 DIHED = 4722.7619 1-4 NB = 1764.1612 1-4 EEL = 26004.6524 VDWAALS = 1477448.5454 EELEC = -1139668.4706 EHBOND = 0.0000 RESTRAINT = 2.0761 EAMBER (non-restraint) = 375380.0966 EKCMT = 88922.1256 VIRIAL = 102885.3290 VOLUME = 3436805.4835 Density = 0.8988 Ewald error estimate: 0.3246E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.076 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2 TIME(PS) = 200.002 TEMP(K) = 845.26 PRESS = -188.1 Etot = -296286.0037 EKtot = 518969.8268 EPtot = -815255.8306 BOND = 12977.4267 ANGLE = 7846.6845 DIHED = 4874.2699 1-4 NB = 2216.5924 1-4 EEL = 25970.4165 VDWAALS = 269749.9191 EELEC = -1138893.2195 EHBOND = 0.0000 RESTRAINT = 2.0798 EAMBER (non-restraint) = -815257.9104 EKCMT = 88912.9917 VIRIAL = 102868.3242 VOLUME = 3436790.9853 Density = 0.8988 Ewald error estimate: 0.3257E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.080 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3 TIME(PS) = 200.003 TEMP(K) = 754.76 PRESS = -184.8 Etot = -329759.3804 EKtot = 463406.7436 EPtot = -793166.1240 BOND = 43808.8669 ANGLE = 13993.3929 DIHED = 5053.9474 1-4 NB = 21085.5136 1-4 EEL = 25970.7670 VDWAALS = 235494.8800 EELEC = -1138575.5757 EHBOND = 0.0000 RESTRAINT = 2.0837 EAMBER (non-restraint) = -793168.2078 EKCMT = 88861.9284 VIRIAL = 102573.4881 VOLUME = 3436776.4952 Density = 0.8988 Ewald error estimate: 0.3262E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.084 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4 TIME(PS) = 200.004 TEMP(K) = 632.71 PRESS = -121.9 Etot = -342582.6457 EKtot = 388473.9393 EPtot = -731056.5850 BOND = 86429.9169 ANGLE = 21765.0372 DIHED = 5234.9008 1-4 NB = 23789.1714 1-4 EEL = 25984.1971 VDWAALS = 244283.8372 EELEC = -1138545.7337 EHBOND = 0.0000 RESTRAINT = 2.0881 EAMBER (non-restraint) = -731058.6731 EKCMT = 88847.1454 VIRIAL = 97889.7766 VOLUME = 3436762.2569 Density = 0.8988 Ewald error estimate: 0.3257E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.088 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5 TIME(PS) = 200.005 TEMP(K) = 547.70 PRESS = 436.3 Etot = -346362.1608 EKtot = 336275.5596 EPtot = -682637.7204 BOND = 128566.6763 ANGLE = 26322.2626 DIHED = 5312.2531 1-4 NB = 12087.6426 1-4 EEL = 25994.6178 VDWAALS = 257659.7923 EELEC = -1138583.0583 EHBOND = 0.0000 RESTRAINT = 2.0931 EAMBER (non-restraint) = -682639.8135 EKCMT = 88829.4378 VIRIAL = 56450.9664 VOLUME = 3436752.8408 Density = 0.8988 Ewald error estimate: 0.3262E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.093 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6 TIME(PS) = 200.006 TEMP(K) = 520.62 PRESS = 226.8 Etot = -347388.4964 EKtot = 319647.1614 EPtot = -667035.6578 BOND = 155606.7424 ANGLE = 27801.9400 DIHED = 5343.9267 1-4 NB = 8964.1136 1-4 EEL = 25995.0494 VDWAALS = 247881.5045 EELEC = -1138631.0356 EHBOND = 0.0000 RESTRAINT = 2.1011 EAMBER (non-restraint) = -667037.7589 EKCMT = 89706.0767 VIRIAL = 72880.1335 VOLUME = 3436786.2055 Density = 0.8988 Ewald error estimate: 0.3271E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.101 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7 TIME(PS) = 200.007 TEMP(K) = 511.91 PRESS = 191.9 Etot = -349204.6335 EKtot = 314300.4374 EPtot = -663505.0709 BOND = 169171.2056 ANGLE = 27546.2422 DIHED = 5402.3512 1-4 NB = 9603.2023 1-4 EEL = 25925.4658 VDWAALS = 237537.4120 EELEC = -1138693.0586 EHBOND = 0.0000 RESTRAINT = 2.1086 EAMBER (non-restraint) = -663507.1795 EKCMT = 90010.7880 VIRIAL = 75773.9302 VOLUME = 3436803.5071 Density = 0.8988 Ewald error estimate: 0.3275E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.109 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8 TIME(PS) = 200.008 TEMP(K) = 509.56 PRESS = -5.9 Etot = -352198.4470 EKtot = 312858.2562 EPtot = -665056.7032 BOND = 168600.9224 ANGLE = 25993.8371 DIHED = 5477.8408 1-4 NB = 6919.6022 1-4 EEL = 25903.4374 VDWAALS = 240820.3396 EELEC = -1138774.7991 EHBOND = 0.0000 RESTRAINT = 2.1164 EAMBER (non-restraint) = -665058.8196 EKCMT = 90187.0018 VIRIAL = 90627.5454 VOLUME = 3436818.1347 Density = 0.8988 Ewald error estimate: 0.3277E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.116 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9 TIME(PS) = 200.009 TEMP(K) = 521.15 PRESS = -66.2 Etot = -341401.7224 EKtot = 319977.9698 EPtot = -661379.6922 BOND = 156051.2699 ANGLE = 23943.5369 DIHED = 5594.8647 1-4 NB = 5949.2202 1-4 EEL = 25894.3052 VDWAALS = 259988.5568 EELEC = -1138803.5695 EHBOND = 0.0000 RESTRAINT = 2.1237 EAMBER (non-restraint) = -661381.8158 EKCMT = 90274.6120 VIRIAL = 95187.3952 VOLUME = 3436817.6030 Density = 0.8988 Ewald error estimate: 0.3266E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.124 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10 TIME(PS) = 200.010 TEMP(K) = 556.20 PRESS = 31.5 Etot = -356516.2114 EKtot = 341498.2661 EPtot = -698014.4776 BOND = 137200.6978 ANGLE = 22107.2177 DIHED = 5694.7225 1-4 NB = 6054.8950 1-4 EEL = 25915.9096 VDWAALS = 243794.0873 EELEC = -1138784.1381 EHBOND = 0.0000 RESTRAINT = 2.1309 EAMBER (non-restraint) = -698016.6084 EKCMT = 90280.7998 VIRIAL = 87942.5343 VOLUME = 3436812.4523 Density = 0.8988 Ewald error estimate: 0.3276E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.131 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11 TIME(PS) = 200.011 TEMP(K) = 587.19 PRESS = -78.6 Etot = -359261.2572 EKtot = 360523.2653 EPtot = -719784.5225 BOND = 118448.8759 ANGLE = 20896.5504 DIHED = 5768.0819 1-4 NB = 4641.6633 1-4 EEL = 25973.1708 VDWAALS = 243253.5530 EELEC = -1138768.5563 EHBOND = 0.0000 RESTRAINT = 2.1385 EAMBER (non-restraint) = -719786.6610 EKCMT = 90293.8099 VIRIAL = 96129.8304 VOLUME = 3436814.7907 Density = 0.8988 Ewald error estimate: 0.3278E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.139 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12 TIME(PS) = 200.012 TEMP(K) = 605.78 PRESS = -263.8 Etot = -128185.3996 EKtot = 371935.8961 EPtot = -500121.2957 BOND = 101483.5932 ANGLE = 19813.0250 DIHED = 5858.4707 1-4 NB = 238594.8512 1-4 EEL = 26062.9804 VDWAALS = 246888.9297 EELEC = -1138825.2914 EHBOND = 0.0000 RESTRAINT = 2.1455 EAMBER (non-restraint) = -500123.4412 EKCMT = 90820.9575 VIRIAL = 110392.8110 VOLUME = 3436808.6865 Density = 0.8988 Ewald error estimate: 0.3272E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.146 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13 TIME(PS) = 200.013 TEMP(K) = 605.45 PRESS = -18.3 Etot = -364108.2874 EKtot = 371732.4636 EPtot = -735840.7510 BOND = 88167.5582 ANGLE = 19589.5824 DIHED = 5966.7534 1-4 NB = 4401.1945 1-4 EEL = 26138.5456 VDWAALS = 258821.1638 EELEC = -1138927.7003 EHBOND = 0.0000 RESTRAINT = 2.1514 EAMBER (non-restraint) = -735842.9023 EKCMT = 91448.2283 VIRIAL = 92802.7156 VOLUME = 3436788.3955 Density = 0.8988 Ewald error estimate: 0.3270E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.151 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14 TIME(PS) = 200.014 TEMP(K) = 587.95 PRESS = -36.2 Etot = -347008.5635 EKtot = 360990.1151 EPtot = -707998.6785 BOND = 82237.7015 ANGLE = 20514.1712 DIHED = 6176.0190 1-4 NB = 14086.5563 1-4 EEL = 26184.6240 VDWAALS = 281788.8447 EELEC = -1138988.7530 EHBOND = 0.0000 RESTRAINT = 2.1577 EAMBER (non-restraint) = -708000.8363 EKCMT = 91661.4325 VIRIAL = 94345.9972 VOLUME = 3436786.9199 Density = 0.8988 Ewald error estimate: 0.3259E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.158 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15 TIME(PS) = 200.015 TEMP(K) = 592.76 PRESS = -77.9 Etot = -321511.0760 EKtot = 363944.8343 EPtot = -685455.9103 BOND = 81385.6780 ANGLE = 21838.7854 DIHED = 6243.0265 1-4 NB = 5422.3239 1-4 EEL = 26093.4883 VDWAALS = 312517.2739 EELEC = -1138958.6496 EHBOND = 0.0000 RESTRAINT = 2.1633 EAMBER (non-restraint) = -685458.0736 EKCMT = 91764.6642 VIRIAL = 97544.9918 VOLUME = 3436784.0706 Density = 0.8988 Ewald error estimate: 0.3256E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.163 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16 TIME(PS) = 200.016 TEMP(K) = 633.35 PRESS = -80.5 Etot = -363200.9411 EKtot = 388864.8350 EPtot = -752065.7761 BOND = 78296.1072 ANGLE = 22836.2114 DIHED = 6319.3550 1-4 NB = 8064.4266 1-4 EEL = 25992.6112 VDWAALS = 245243.1015 EELEC = -1138819.7566 EHBOND = 0.0000 RESTRAINT = 2.1676 EAMBER (non-restraint) = -752067.9437 EKCMT = 91899.7847 VIRIAL = 97870.0844 VOLUME = 3436778.0239 Density = 0.8988 Ewald error estimate: 0.3257E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.168 Angle = 0.000 Torsion = 0.000 ===============================================================================