------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 9 | Run on 07/16/2009 at 17:33:32 [-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=0, 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 &end Ibelly residues 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 more FIND N * * * H * * * C * * * O * * * CG * * * SEARCH RES 197 END Ibelly side 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 | FFTW_FFT | 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 = 140 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: Ibelly residues 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 more 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 side 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 11049062 | Integers 7925871 | 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 = 648173.4353 EKtot = 272791.2705 EPtot = 375382.1649 BOND = 1396.3660 ANGLE = 3712.0802 DIHED = 4722.7619 1-4 NB = 1764.1612 1-4 EEL = 26004.6524 VDWAALS = 1477448.5454 EELEC = -1139668.4784 EHBOND = 0.0000 RESTRAINT = 2.0761 EAMBER (non-restraint) = 375380.0888 EKCMT = 88804.2611 VIRIAL = 102885.3450 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 = 582546.3157 EKtot = 207164.1509 EPtot = 375382.1649 BOND = 1396.3660 ANGLE = 3712.0802 DIHED = 4722.7619 1-4 NB = 1764.1612 1-4 EEL = 26004.6524 VDWAALS = 1477448.5454 EELEC = -1139668.4784 EHBOND = 0.0000 RESTRAINT = 2.0761 EAMBER (non-restraint) = 375380.0888 EKCMT = 88922.1257 VIRIAL = 102885.3450 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 = -296286.0120 EKtot = 518969.8268 EPtot = -815255.8388 BOND = 12977.4267 ANGLE = 7846.6845 DIHED = 4874.2699 1-4 NB = 2216.5924 1-4 EEL = 25970.4165 VDWAALS = 269749.9191 EELEC = -1138893.2278 EHBOND = 0.0000 RESTRAINT = 2.0798 EAMBER (non-restraint) = -815257.9186 EKCMT = 88912.9917 VIRIAL = 102868.3455 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 = -329759.3883 EKtot = 463406.7438 EPtot = -793166.1321 BOND = 43808.8669 ANGLE = 13993.3930 DIHED = 5053.9474 1-4 NB = 21085.5137 1-4 EEL = 25970.7670 VDWAALS = 235494.8801 EELEC = -1138575.5840 EHBOND = 0.0000 RESTRAINT = 2.0837 EAMBER (non-restraint) = -793168.2159 EKCMT = 88861.9282 VIRIAL = 102573.4936 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 = -342582.6543 EKtot = 388473.9385 EPtot = -731056.5928 BOND = 86429.9171 ANGLE = 21765.0373 DIHED = 5234.9008 1-4 NB = 23789.1713 1-4 EEL = 25984.1970 VDWAALS = 244283.8375 EELEC = -1138545.7420 EHBOND = 0.0000 RESTRAINT = 2.0881 EAMBER (non-restraint) = -731058.6809 EKCMT = 88847.1450 VIRIAL = 97889.7576 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 = -346362.1700 EKtot = 336275.5590 EPtot = -682637.7290 BOND = 128566.6765 ANGLE = 26322.2626 DIHED = 5312.2531 1-4 NB = 12087.6428 1-4 EEL = 25994.6178 VDWAALS = 257659.7926 EELEC = -1138583.0676 EHBOND = 0.0000 RESTRAINT = 2.0931 EAMBER (non-restraint) = -682639.8221 EKCMT = 88829.4371 VIRIAL = 56450.9779 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 = -347388.5006 EKtot = 319647.1595 EPtot = -667035.6601 BOND = 155606.7426 ANGLE = 27801.9400 DIHED = 5343.9267 1-4 NB = 8964.1143 1-4 EEL = 25995.0493 VDWAALS = 247881.5089 EELEC = -1138631.0429 EHBOND = 0.0000 RESTRAINT = 2.1011 EAMBER (non-restraint) = -667037.7612 EKCMT = 89706.0755 VIRIAL = 72880.1298 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 = -349204.6327 EKtot = 314300.4349 EPtot = -663505.0676 BOND = 169171.2056 ANGLE = 27546.2420 DIHED = 5402.3512 1-4 NB = 9603.2068 1-4 EEL = 25925.4657 VDWAALS = 237537.4126 EELEC = -1138693.0602 EHBOND = 0.0000 RESTRAINT = 2.1086 EAMBER (non-restraint) = -663507.1763 EKCMT = 90010.7866 VIRIAL = 75773.9045 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 = -352198.4564 EKtot = 312858.2483 EPtot = -665056.7047 BOND = 168600.9219 ANGLE = 25993.8357 DIHED = 5477.8407 1-4 NB = 6919.6020 1-4 EEL = 25903.4372 VDWAALS = 240820.3399 EELEC = -1138774.7985 EHBOND = 0.0000 RESTRAINT = 2.1164 EAMBER (non-restraint) = -665058.8211 EKCMT = 90187.0000 VIRIAL = 90627.5242 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 = -341401.7415 EKtot = 319977.9587 EPtot = -661379.7001 BOND = 156051.2682 ANGLE = 23943.5348 DIHED = 5594.8645 1-4 NB = 5949.2201 1-4 EEL = 25894.3049 VDWAALS = 259988.5598 EELEC = -1138803.5761 EHBOND = 0.0000 RESTRAINT = 2.1237 EAMBER (non-restraint) = -661381.8238 EKCMT = 90274.6099 VIRIAL = 95187.4145 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 = -356516.2311 EKtot = 341498.2496 EPtot = -698014.4807 BOND = 137200.6963 ANGLE = 22107.2169 DIHED = 5694.7223 1-4 NB = 6054.8961 1-4 EEL = 25915.9094 VDWAALS = 243794.0893 EELEC = -1138784.1418 EHBOND = 0.0000 RESTRAINT = 2.1309 EAMBER (non-restraint) = -698016.6116 EKCMT = 90280.7977 VIRIAL = 87942.5120 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 = -359261.2736 EKtot = 360523.2524 EPtot = -719784.5260 BOND = 118448.8749 ANGLE = 20896.5503 DIHED = 5768.0822 1-4 NB = 4641.6630 1-4 EEL = 25973.1706 VDWAALS = 243253.5516 EELEC = -1138768.5571 EHBOND = 0.0000 RESTRAINT = 2.1385 EAMBER (non-restraint) = -719786.6645 EKCMT = 90293.8075 VIRIAL = 96129.7692 VOLUME = 3436814.7907 Density = 0.8988 Ewald error estimate: 0.3279E-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 = -128164.9938 EKtot = 371935.8974 EPtot = -500100.8913 BOND = 101483.5917 ANGLE = 19813.0257 DIHED = 5858.4704 1-4 NB = 238615.2612 1-4 EEL = 26062.9803 VDWAALS = 246888.9277 EELEC = -1138825.2938 EHBOND = 0.0000 RESTRAINT = 2.1455 EAMBER (non-restraint) = -500103.0368 EKCMT = 90820.9547 VIRIAL = 110392.7530 VOLUME = 3436808.6866 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 = -364108.2844 EKtot = 371732.4778 EPtot = -735840.7622 BOND = 88167.5569 ANGLE = 19589.5831 DIHED = 5966.7532 1-4 NB = 4401.1950 1-4 EEL = 26138.5453 VDWAALS = 258821.1585 EELEC = -1138927.7057 EHBOND = 0.0000 RESTRAINT = 2.1514 EAMBER (non-restraint) = -735842.9136 EKCMT = 91448.2247 VIRIAL = 92802.7109 VOLUME = 3436788.3957 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 = -347008.6762 EKtot = 360990.1171 EPtot = -707998.7933 BOND = 82237.7002 ANGLE = 20514.1718 DIHED = 6176.0187 1-4 NB = 14086.4289 1-4 EEL = 26184.6237 VDWAALS = 281788.8584 EELEC = -1138988.7528 EHBOND = 0.0000 RESTRAINT = 2.1577 EAMBER (non-restraint) = -708000.9510 EKCMT = 91661.4287 VIRIAL = 94345.9107 VOLUME = 3436786.9201 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 = -321511.0906 EKtot = 363944.8371 EPtot = -685455.9277 BOND = 81385.6770 ANGLE = 21838.7854 DIHED = 6243.0262 1-4 NB = 5422.3261 1-4 EEL = 26093.4880 VDWAALS = 312517.2610 EELEC = -1138958.6547 EHBOND = 0.0000 RESTRAINT = 2.1633 EAMBER (non-restraint) = -685458.0910 EKCMT = 91764.6604 VIRIAL = 97544.9181 VOLUME = 3436784.0708 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 = -363200.9455 EKtot = 388864.8222 EPtot = -752065.7677 BOND = 78296.1079 ANGLE = 22836.2108 DIHED = 6319.3547 1-4 NB = 8064.4325 1-4 EEL = 25992.6110 VDWAALS = 245243.1107 EELEC = -1138819.7629 EHBOND = 0.0000 RESTRAINT = 2.1676 EAMBER (non-restraint) = -752067.9353 EKCMT = 91899.7808 VIRIAL = 97870.0485 VOLUME = 3436778.0242 Density = 0.8988 Ewald error estimate: 0.3257E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.168 Angle = 0.000 Torsion = 0.000 ===============================================================================