 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0153       0.779      5719.98       1.212
     ANGL bond angles (degs)        6406       2.000        1.82       1.135     16500.20       2.576
     TORS split-harmonic tors       1049       0.000       23.80       1.521         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.80                  3305.06       3.151
     TRIG.onal planes (angs)         110       2.000      0.0151       0.754       125.00       1.136
     PLAN general plane (angs)       666       5.000      0.0248       1.242      5138.03       7.715
     BCORrelations (angs*2)         4718      20.000       1.716       0.293      8087.84       1.714
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5327       4.000                             51007.52
     CHIRAL (gelly semiharmon)       584       5.000                                63.33
     SIM similarity restraint for NCS and/or TARGET                               8700.61
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           5.15 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         9 bond lengths. Worst is    10.0 sigs     1.90 Angs A|90:CB=CG (PRO)
 WARNING:        44 bond angles.  Worst is    13.4 sigs    83.08 degs B|90:CG=CD=N (PRO)
 WARNING:         5 planes.       Worst is    11.2 sigs     0.22 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        33 idealD contacts. Worst    14.5 sigs     0.53 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0153         1.816  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.896       1.506      -0.390       0.039     -10.004    A|90:CB=CG (PRO)
       1.713       1.502      -0.211       0.033      -6.382    B|90:CG=CD (PRO)
       1.754       1.506      -0.248       0.039      -6.360    A|187:CB=CG (PRO)
       1.457       1.338      -0.119       0.019      -6.288    B|86:C(ASP)=B|87:N(PRO)
       1.687       1.525      -0.162       0.026      -6.221    B|86:CA=C (ASP)
       1.310       1.502       0.192       0.033       5.826    A|87:CG=CD (PRO)
       1.633       1.524      -0.109       0.020      -5.466    B|90:CA=C (PRO)
       1.452       1.336      -0.116       0.023      -5.043    A|185:C(THR)=A|186:N(HIS)
       1.655       1.525      -0.130       0.026      -5.017    B|89:CA=C (GLU)
       1.397       1.515       0.118       0.025       4.719    B|9:CG=CD (ARG)
       1.265       1.326       0.061       0.013       4.655    B|9:NE=CZ (ARG)
       1.440       1.336      -0.104       0.023      -4.531    B|214:C(SER)=B|215:N(LEU)
       1.424       1.338      -0.086       0.019      -4.509    B|215:C(LEU)=B|216:N(PRO)
       1.717       1.495      -0.222       0.050      -4.436    A|87:CB=CG (PRO)
       1.628       1.512      -0.116       0.027      -4.306    A|90:CG=CD (PRO)
       1.705       1.495      -0.210       0.050      -4.195    B|187:CB=CG (PRO)
       1.418       1.338      -0.080       0.019      -4.186    A|86:C(ASP)=A|87:N(PRO)
       1.542       1.459      -0.083       0.020      -4.162    B|89:N=CA (GLU)
       1.702       1.495      -0.207       0.050      -4.139    B|216:CB=CG (PRO)
       1.664       1.506      -0.158       0.039      -4.057    B|19:CB=CG (PRO)
       1.690       1.495      -0.195       0.050      -3.910    A|38:CB=CG (PRO)
       1.433       1.513       0.080       0.021       3.817    A|86:CB=CG (ASP)
       1.426       1.525       0.099       0.026       3.800    A|186:CA=C (HIS)
       1.427       1.525       0.098       0.026       3.763    A|85:CA=C (ASN)
       1.599       1.524      -0.075       0.020      -3.762    B|187:CA=C (PRO)
       1.267       1.338       0.071       0.019       3.717    A|37:C(ARG)=A|38:N(PRO)
       1.249       1.500       0.251       0.069       3.642    B|204:CG1=CD1 (ILE)
       1.317       1.495       0.178       0.050       3.563    B|90:CB=CG (PRO)
       1.414       1.336      -0.078       0.023      -3.392    A|187:C(PRO)=A|188:N(VAL)
       1.390       1.502       0.112       0.033       3.385    A|38:CG=CD (PRO)
       1.613       1.543      -0.070       0.021      -3.356    A|188:CA=CB (VAL)
       1.615       1.529      -0.086       0.026      -3.297    B|154:CA=CB (THR)
       1.260       1.336       0.076       0.023       3.295    A|85:C(ASN)=A|86:N(ASP)
       1.405       1.460       0.055       0.017       3.232    B|9:CD=NE (ARG)
       1.168       1.229       0.061       0.019       3.199    B|186:C=O (HIS)
       1.409       1.486       0.077       0.025       3.088    A|283:CE=NZ (LYS)
       1.607       1.543      -0.064       0.021      -3.044    B|188:CA=CB (VAL)
       1.406       1.336      -0.070       0.023      -3.038    B|88:C(GLY)=B|89:N(GLU)
       1.601       1.535      -0.066       0.022      -3.016    B|89:CA=CB (GLU)
       1.519       1.468      -0.051       0.017      -3.002    B|90:N=CA (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      83.080     103.200      20.120       1.500      13.413    B|90:CG=CD=N (PRO)
      96.366     120.100      23.734       2.100      11.302    B|215:CA=C=O (LEU)
     145.186     117.100     -28.086       2.800     -10.031    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     144.555     117.100     -27.455       2.800      -9.805    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      89.154     103.200      14.046       1.500       9.364    B|187:CG=CD=N (PRO)
     143.354     121.700     -21.654       2.500      -8.661    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     124.907     110.200     -14.707       1.900      -7.741    B|215:CB=CA=C (LEU)
      90.578     111.000      20.422       2.700       7.564    B|218:N=CA=C (GLU)
     140.112     121.700     -18.412       2.500      -7.365    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     101.461     111.700      10.239       1.400       7.314    B|90:CA=N=CD (PRO)
     124.859     110.400     -14.459       2.000      -7.230    B|89:CB=CA=C (GLU)
     108.259     121.100      12.841       1.900       6.758    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     106.109     120.100      13.991       2.100       6.662    B|186:CA=C=O (HIS)
      95.419     102.600       7.181       1.100       6.528    A|187:N=CA=CB (PRO)
      95.399     112.100      16.701       2.600       6.423    A|216:N=CA=C (PRO)
      93.864     111.000      17.136       2.700       6.347    A|186:N=CA=C (HIS)
      97.373     111.700      14.327       2.300       6.229    A|283:CD=CE=NZ (LYS)
      95.849     103.300       7.451       1.200       6.209    A|87:N=CA=CB (PRO)
      94.575     111.000      16.425       2.700       6.083    A|242:N=CA=C (THR)
     117.285     120.300       3.015       0.500       6.030    A|130:NE=CZ=NH2 (ARG)
     100.231     117.100      16.869       2.800       6.025    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     100.336     113.400      13.064       2.200       5.938    A|86:CA=CB=CG (ASP)
     103.420     111.700       8.280       1.400       5.915    A|87:CA=N=CD (PRO)
     128.124     119.300      -8.824       1.500      -5.883    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
      95.152     111.000      15.848       2.700       5.870    B|204:N=CA=C (ILE)
      95.380     111.000      15.620       2.700       5.785    A|204:N=CA=C (ILE)
      95.709     111.000      15.291       2.700       5.663    B|222:N=CA=C (PHE)
     123.049     120.300      -2.749       0.500      -5.498    A|130:NE=CZ=NH1 (ARG)
     104.253     113.600       9.347       1.700       5.498    B|186:CA=CB=CG (HIS)
     132.273     117.100     -15.173       2.800      -5.419    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     132.064     117.100     -14.964       2.800      -5.344    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     135.018     121.700     -13.318       2.500      -5.327    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     134.959     121.700     -13.259       2.500      -5.304    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     139.546     127.000     -12.546       2.400      -5.227    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     117.891     121.000       3.109       0.600       5.182    A|14:CB=CG=CD1 (TYR)
     122.876     120.300      -2.576       0.500      -5.153    B|130:NE=CZ=NH2 (ARG)
     102.136     113.400      11.264       2.200       5.120    A|89:CA=CB=CG (GLU)
     134.491     121.700     -12.791       2.500      -5.116    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.480     121.700     -12.780       2.500      -5.112    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      97.689     103.800       6.111       1.200       5.093    A|187:CG=CD=N (PRO)
      97.326     111.000      13.674       2.700       5.065    B|185:N=CA=C (THR)
     100.616     114.200      13.584       2.700       5.031    A|13:CB=CG=CD (GLU)
     130.642     121.100      -9.542       1.900      -5.022    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     106.179     117.200      11.021       2.200       5.010    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
      95.376     104.800       9.424       1.900       4.960    B|187:CA=CB=CG (PRO)
      99.250     112.100      12.850       2.600       4.942    A|187:N=CA=C (PRO)
     117.831     120.300       2.469       0.500       4.938    B|130:NE=CZ=NH1 (ARG)
     109.742     120.100      10.358       2.100       4.932    B|86:CA=C=O (ASP)
     101.878     110.600       8.722       1.800       4.846    B|94:N=CA=CB (GLU)
     133.798     121.700     -12.098       2.500      -4.839    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
      98.026     111.000      12.974       2.700       4.805    B|155:N=CA=C (TRP)
     110.089     120.600      10.511       2.200       4.778    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.018     110.600       8.582       1.800       4.768    A|218:N=CA=CB (GLU)
     127.649     117.200     -10.449       2.200      -4.750    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     102.137     110.600       8.463       1.800       4.701    B|205:N=CA=CB (GLN)
     133.364     121.700     -11.664       2.500      -4.666    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.228     110.600       8.372       1.800       4.651    A|205:N=CA=CB (GLN)
     118.660     128.400       9.740       2.100       4.638    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
     101.257     110.400       9.143       2.000       4.572    B|208:N=CA=CB (LEU)
     123.727     121.000      -2.727       0.600      -4.544    A|14:CB=CG=CD2 (TYR)
     126.095     119.300      -6.795       1.500      -4.530    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     133.014     121.700     -11.314       2.500      -4.525    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     132.962     121.700     -11.262       2.500      -4.505    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     101.473     110.400       8.927       2.000       4.464    B|20:N=CA=CB (LEU)
     122.530     120.300      -2.230       0.500      -4.460    A|78:NE=CZ=NH2 (ARG)
      89.124     106.500      17.376       3.900       4.456    B|90:CB=CG=CD (PRO)
     122.946     111.000     -11.946       2.700      -4.424    B|122:N=CA=C (LYS)
     110.853     120.100       9.247       2.100       4.403    A|186:CA=C=O (HIS)
     132.676     121.700     -10.976       2.500      -4.390    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     100.821     112.100      11.279       2.600       4.338    A|90:N=CA=C (PRO)
     122.469     120.300      -2.169       0.500      -4.338    B|78:NE=CZ=NH1 (ARG)
     119.067     110.400      -8.667       2.000      -4.334    B|186:CB=CA=C (HIS)
     118.138     120.300       2.162       0.500       4.324    A|72:NE=CZ=NH2 (ARG)
     102.703     111.700       8.997       2.100       4.284    B|90:CB=CA=C (PRO)
     132.270     121.700     -10.570       2.500      -4.228    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     118.191     120.300       2.109       0.500       4.218    A|78:NE=CZ=NH1 (ARG)
     101.169     112.100      10.931       2.600       4.204    B|187:N=CA=C (PRO)
     132.199     121.700     -10.499       2.500      -4.199    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     122.234     111.000     -11.234       2.700      -4.161    B|86:N=CA=C (ASP)
      98.312     103.300       4.988       1.200       4.157    B|90:N=CA=CB (PRO)
     131.869     121.700     -10.169       2.500      -4.068    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     100.033     111.000      10.967       2.700       4.062    A|86:N=CA=C (ASP)
     100.120     111.000      10.880       2.700       4.030    B|215:N=CA=C (LEU)
     118.287     120.300       2.013       0.500       4.027    B|78:NE=CZ=NH2 (ARG)
     128.730     121.100      -7.630       1.900      -4.016    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     102.577     111.400       8.823       2.200       4.011    B|204:CG1=CB=CG2 (ILE)
     121.753     111.000     -10.753       2.700      -3.983    B|147:N=CA=C (LYS)
     102.436     110.400       7.964       2.000       3.982    A|220:CB=CA=C (MET)
     131.561     121.700      -9.861       2.500      -3.944    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     122.259     120.300      -1.959       0.500      -3.918    A|257:NE=CZ=NH1 (ARG)
     118.430     111.000      -7.430       1.900      -3.911    B|204:CA=CB=CG1 (ILE)
     131.462     121.700      -9.762       2.500      -3.905    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     121.482     111.000     -10.482       2.700      -3.882    A|147:N=CA=C (LYS)
     100.536     111.000      10.464       2.700       3.876    B|93:N=CA=C (LEU)
     113.769     121.100       7.331       1.900       3.858    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     121.886     113.400      -8.486       2.200      -3.857    A|234:CA=CB=CG (LYS)
     100.695     111.000      10.305       2.700       3.817    A|37:N=CA=C (ARG)
     118.717     121.000       2.283       0.600       3.805    A|190:CB=CG=CD1 (TYR)
     103.789     110.600       6.811       1.800       3.784    B|121:N=CA=CB (GLN)
     124.386     114.200     -10.186       2.700      -3.773    A|89:CB=CG=CD (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.564      90.000      87.436      20.000       4.372    A|81:CA=CB=CG=CD1 (PHE)
       5.924      90.000      84.076      20.000       4.204    B|81:CA=CB=CG=CD1 (PHE)
       9.493      90.000      80.507      20.000       4.025    B|53:CA=CB=CG=CD1 (TRP)
      10.304      90.000      79.696      20.000       3.985    A|53:CA=CB=CG=CD1 (TRP)
     119.146      60.000     -59.146      15.000      -3.943    B|147:CA=CB=CG=CD (LYS)
     120.989     180.000      59.011      15.000       3.934    B|234:CG=CD=CE=NZ (LYS)
    -121.065    -180.000     -58.935      15.000      -3.929    B|184:CB=CG=CD=NE (ARG)
     118.915      60.000     -58.915      15.000      -3.928    B|122:CG=CD=CE=NZ (LYS)
     121.335     180.000      58.665      15.000       3.911    B|217:CA=CB=CG=CD (GLU)
     118.489      60.000     -58.489      15.000      -3.899    B|154:N=CA=CB=CG2 (THR)
    -118.476     -60.000      58.476      15.000       3.898    A|58:CA=CB=CG=CD2 (LEU)
     121.695     180.000      58.305      15.000       3.887    B|94:CA=CB=CG=CD (GLU)
      -1.879     -60.000     -58.121      15.000      -3.875    B|31:CA=CB=CG=CD2 (LEU)
     122.108     180.000      57.892      15.000       3.859    B|260:CA=CB=CG=SD (MET)
       2.180      60.000      57.820      15.000       3.855    B|230:CG=CD=CE=NZ (LYS)
     122.237     180.000      57.763      15.000       3.851    B|57:N=CA=CB=CG2 (ILE)
     122.298     180.000      57.702      15.000       3.847    A|223:CB=CG=SD=CE (MET)
     122.907     180.000      57.093      15.000       3.806    A|283:CG=CD=CE=NZ (LYS)
    -122.996    -180.000     -57.004      15.000      -3.800    A|181:N=CA=CB=CG (GLU)
      14.524      90.000      75.476      20.000       3.774    A|139:CA=CB=CG=CD1 (TYR)
      14.816      90.000      75.184      20.000       3.759    B|139:CA=CB=CG=CD1 (TYR)
     123.657     180.000      56.343      15.000       3.756    B|217:N=CA=CB=CG (GLU)
    -124.900    -180.000     -55.100      15.000      -3.673    A|184:CB=CG=CD=NE (ARG)
    -114.427     -60.000      54.427      15.000       3.628    B|31:N=CA=CB=CG (LEU)
    -125.596    -180.000     -54.404      15.000      -3.627    A|106:CA=CB=CG=CD (LYS)
    -125.847    -180.000     -54.153      15.000      -3.610    A|182:CA=CB=CG=CD2 (LEU)
    -126.240    -180.000     -53.760      15.000      -3.584    A|184:N=CA=CB=CG (ARG)
    -113.399     -60.000      53.399      15.000       3.560    B|209:N=CA=CB=CG (GLU)
    -160.799     -90.000      70.799      20.000       3.540    A|186:CA=CB=CG=ND1 (HIS)
     127.671     180.000      52.329      15.000       3.489    A|204:N=CA=CB=CG2 (ILE)
     127.837     180.000      52.163      15.000       3.478    B|111:CA=CB=CG=CD2 (LEU)
    -128.067    -180.000     -51.933      15.000      -3.462    B|58:CA=CB=CG=CD2 (LEU)
     128.335     180.000      51.665      15.000       3.444    A|111:CA=CB=CG=CD2 (LEU)
    -128.737    -180.000     -51.263      15.000      -3.418    A|234:CA=CB=CG=CD (LYS)
    -128.837    -180.000     -51.163      15.000      -3.411    B|287:N=CA=CB=SG (CYS)
    -128.986    -180.000     -51.014      15.000      -3.401    A|287:N=CA=CB=SG (CYS)
    -110.925     -60.000      50.925      15.000       3.395    A|209:N=CA=CB=CG (GLU)
    -129.192    -180.000     -50.808      15.000      -3.387    B|182:CA=CB=CG=CD2 (LEU)
    -129.218    -180.000     -50.782      15.000      -3.385    B|289:N=CA=CB=CG (LEU)
    -129.559    -180.000     -50.441      15.000      -3.363    A|289:N=CA=CB=CG (LEU)
    -110.108     -60.000      50.108      15.000       3.341    B|260:CB=CG=SD=CE (MET)
    -130.043    -180.000     -49.957      15.000      -3.330    A|12:N=CA=CB=CG (LEU)
     130.304     180.000      49.696      15.000       3.313    B|289:CA=CB=CG=CD2 (LEU)
     109.247      60.000     -49.247      15.000      -3.283    B|209:CA=CB=CG=CD (GLU)
    -130.844    -180.000     -49.156      15.000      -3.277    B|242:N=CA=CB=CG2 (THR)
    -130.982    -180.000     -49.018      15.000      -3.268    A|275:CA=CB=CG=CD (ARG)
    -131.055    -180.000     -48.945      15.000      -3.263    A|60:N=CA=CB=CG (MET)
    -108.932     -60.000      48.932      15.000       3.262    A|206:CB=CG=CD=CE (LYS)
     108.650      60.000     -48.650      15.000      -3.243    A|209:CA=CB=CG=CD (GLU)
     131.702     180.000      48.298      15.000       3.220    A|289:CA=CB=CG=CD2 (LEU)
    -108.198     -60.000      48.198      15.000       3.213    B|206:CB=CG=CD=CE (LYS)
    -108.133     -60.000      48.133      15.000       3.209    A|93:CA=CB=CG=CD2 (LEU)
    -131.973    -180.000     -48.027      15.000      -3.202    B|60:N=CA=CB=CG (MET)
     131.987     180.000      48.013      15.000       3.201    A|94:CA=CB=CG=CD (GLU)
    -107.942     -60.000      47.942      15.000       3.196    A|41:CA=CB=CG=CD2 (LEU)
    -132.455    -180.000     -47.545      15.000      -3.170    B|275:CA=CB=CG=CD (ARG)
    -107.234     -60.000      47.234      15.000       3.149    B|41:CA=CB=CG=CD2 (LEU)
    -107.012     -60.000      47.012      15.000       3.134    B|181:CA=CB=CG=CD (GLU)
    -107.006     -60.000      47.006      15.000       3.134    B|12:N=CA=CB=CG (LEU)
     106.937      60.000     -46.937      15.000      -3.129    B|89:N=CA=CB=CG (GLU)
     106.836      60.000     -46.836      15.000      -3.122    B|220:CA=CB=CG=SD (MET)
    -134.082    -180.000     -45.918      15.000      -3.061    B|260:N=CA=CB=CG (MET)
    -105.717     -60.000      45.717      15.000       3.048    B|9:N=CA=CB=CG (ARG)
     105.709      60.000     -45.709      15.000      -3.047    A|147:CA=CB=CG=CD (LYS)
    -134.772    -180.000     -45.228      15.000      -3.015    A|186:N=CA=CB=CG (HIS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.223       0.020      11.168    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.128       0.020       6.387    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.124       0.020       6.189    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.117       0.020       5.843    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.108       0.020       5.386    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.099       0.020       4.947    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.096       0.020       4.805    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.095       0.020       4.740    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.090       0.020       4.498    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.089       0.020       4.440    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.089       0.020       4.430    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.086       0.020       4.325    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.081       0.020       4.047    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.079       0.020       3.970    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.073       0.020       3.633    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.065       0.020       3.227    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.062       0.020       3.125    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.062       0.020       3.121    A|90:C=A|90:CA=A|90:O=A|91:N=A|91:CA
       0.060       0.020       3.021    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.534       3.440       2.906       0.200      14.532    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.820       3.670       2.850       0.200      14.249    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.917       3.520       2.603       0.200      13.014    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.254       3.520       2.266       0.200      11.330    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.470       3.670       2.200       0.200      11.002    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.898       3.840       1.942       0.200       9.712    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.763       3.670       1.907       0.200       9.535    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.630       3.440       1.810       0.200       9.052    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.749       3.440       1.691       0.200       8.455    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.884       3.520       1.636       0.200       8.178    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.218       3.840       1.622       0.200       8.108    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.837       3.440       1.603       0.200       8.014    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.915       3.440       1.525       0.200       7.626    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.164       3.670       1.506       0.200       7.530    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.943       3.440       1.497       0.200       7.485    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.219       3.670       1.451       0.200       7.255    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.168       3.570       1.402       0.200       7.011    B|18:CA(VAL)=B|19:CD(PRO)
       1.463       2.820       1.357       0.200       6.784    B|13:OE2(GLU)=B|22:NZ(LYS)
       2.243       3.550       1.307       0.200       6.536    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.214       3.440       1.226       0.200       6.130    A|214:O(SER)=A|216:CD(PRO)
       2.349       3.540       1.191       0.200       5.954    A|204:CG2(ILE)=A|205:N(GLN)
       1.859       3.040       1.181       0.200       5.905    B|219:O(THR)=B|222:O(PHE)
       2.533       3.670       1.137       0.200       5.683    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.750       3.880       1.130       0.200       5.652    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.390       3.520       1.130       0.200       5.650    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.373       3.470       1.097       0.200       5.487    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.763       3.860       1.097       0.200       5.483    A|215:CD2(LEU)=A|220:CG(MET)
       1.958       3.040       1.082       0.200       5.409    B|203:O(GLU)=B|204:O(ILE)
       2.479       3.540       1.061       0.200       5.304    B|204:CG2(ILE)=B|205:N(GLN)
       2.473       3.520       1.047       0.200       5.236    A|187:CD(PRO)=A|188:N(VAL)
       2.424       3.440       1.016       0.200       5.081    B|17:O(GLY)=B|19:CD(PRO)
       2.832       3.840       1.008       0.200       5.038    B|89:CG(GLU)=B|90:CD(PRO)
       2.266       3.270       1.004       0.200       5.018    A|185:C(THR)=A|186:O(HIS)
       1.764       2.740       0.976       0.200       4.882    A|14:OH(TYR)=A|166:OE2(GLU)
       1.764       2.740       0.976       0.200       4.882    B|14:OH(TYR)=B|166:OE2(GLU)
       2.066       3.040       0.974       0.200       4.871    A|203:O(GLU)=A|204:O(ILE)
       2.066       3.040       0.974       0.200       4.869    A|241:O(THR)=A|242:O(THR)
       2.850       3.820       0.970       0.200       4.850    A|215:CD2(LEU)=A|220:SD(MET)
       2.894       3.860       0.966       0.200       4.828    A|201:CG(LYS)=A|220:CE(MET)
       2.489       3.440       0.951       0.200       4.756    B|13:OE2(GLU)=B|22:CE(LYS)
       2.491       3.440       0.949       0.200       4.745    B|7:O(THR)=B|11:CD(PRO)
       2.494       3.440       0.946       0.200       4.728    A|13:OE1(GLU)=A|22:CD(LYS)
       2.499       3.440       0.941       0.200       4.707    B|222:O(PHE)=B|223:CB(MET)
       2.100       3.040       0.940       0.200       4.701    B|214:O(SER)=B|215:O(LEU)
       2.581       3.520       0.939       0.200       4.693    A|217:CG(GLU)=A|218:N(GLU)
       2.104       3.040       0.936       0.200       4.680    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.904       3.840       0.936       0.200       4.679    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.905       3.840       0.935       0.200       4.675    A|10:CD(PRO)=A|11:CD(PRO)
       2.617       3.550       0.933       0.200       4.667    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.891       2.820       0.929       0.200       4.645    A|87:O(PRO)=A|89:N(GLU)
       2.937       3.860       0.923       0.200       4.615    A|187:CD(PRO)=A|188:CG2(VAL)
       2.784       3.700       0.916       0.200       4.581    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.610       3.520       0.910       0.200       4.551    B|184:CG=NH1 (ARG)
       2.136       3.040       0.904       0.200       4.521    A|86:O(ASP)=A|87:O(PRO)
       2.137       3.040       0.903       0.200       4.514    A|242:O(THR)=A|243:O(VAL)
       2.800       3.700       0.900       0.200       4.499    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.470       3.370       0.900       0.200       4.498    A|89:C=CG (GLU)
       2.147       3.040       0.893       0.200       4.465    B|92:O(GLY)=B|93:O(LEU)
       2.948       3.840       0.892       0.200       4.459    B|86:CB(ASP)=B|90:CD(PRO)
       2.634       3.520       0.886       0.200       4.429    A|9:N(ARG)=A|10:CD(PRO)
       2.577       3.460       0.883       0.200       4.417    A|57:O=CG2 (ILE)
       2.969       3.840       0.871       0.200       4.354    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.653       3.520       0.867       0.200       4.333    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.486       3.350       0.864       0.200       4.321    B|13:CD(GLU)=B|22:NZ(LYS)
       2.606       3.470       0.864       0.200       4.320    B|218:O(GLU)=B|219:CB(THR)
       2.594       3.440       0.846       0.200       4.229    A|13:OE1(GLU)=A|22:CE(LYS)
       2.198       3.040       0.842       0.200       4.211    B|182:O(LEU)=B|185:O(THR)
       3.002       3.840       0.838       0.200       4.192    B|19:CG(PRO)=B|170:CA(GLY)
       2.439       3.270       0.831       0.200       4.156    A|86:C(ASP)=A|87:O(PRO)
       2.439       3.270       0.831       0.200       4.153    A|85:O(ASN)=A|86:CG(ASP)
       2.841       3.670       0.829       0.200       4.145    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.217       3.040       0.823       0.200       4.113    B|216:O(PRO)=B|218:O(GLU)
       2.773       3.590       0.817       0.200       4.087    A|111:CA=CD1 (LEU)
       3.025       3.840       0.815       0.200       4.075    B|13:CG(GLU)=B|22:CD(LYS)
       2.412       3.220       0.808       0.200       4.041    A|86:CA=OD1 (ASP)
       2.114       2.920       0.806       0.200       4.030    A|186:N=O (HIS)
       2.564       3.370       0.806       0.200       4.029    A|187:C=CD (PRO)
       2.719       3.520       0.801       0.200       4.005    B|146:CG(GLU)=B|149:ND1(HIS)
       2.470       3.270       0.800       0.200       3.999    B|93:O(LEU)=B|94:C(GLU)
       2.791       3.590       0.799       0.200       3.995    B|111:CA=CD1 (LEU)
       2.647       3.440       0.793       0.200       3.963    A|93:O(LEU)=A|94:CB(GLU)
       2.130       2.920       0.790       0.200       3.949    B|218:N=O (GLU)
       2.487       3.270       0.783       0.200       3.913    B|214:C(SER)=B|215:O(LEU)
       2.262       3.040       0.778       0.200       3.889    A|216:O(PRO)=A|217:O(GLU)
       2.664       3.440       0.776       0.200       3.880    B|207:O(ILE)=B|210:CB(PHE)
       3.068       3.840       0.772       0.200       3.859    A|10:CG(PRO)=A|11:CD(PRO)
       2.351       3.120       0.769       0.200       3.844    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.506       3.270       0.764       0.200       3.821    B|203:C(GLU)=B|204:O(ILE)
       2.589       3.350       0.761       0.200       3.806    A|279:CG(ASP)=A|283:NZ(LYS)
       2.539       3.300       0.761       0.200       3.804    A|242:CB(THR)=A|243:N(VAL)
       2.913       3.670       0.757       0.200       3.784    B|17:C(GLY)=B|19:CD(PRO)
       2.842       3.590       0.748       0.200       3.741    B|31:CA=CD2 (LEU)
       2.695       3.440       0.745       0.200       3.725    B|117:O(THR)=B|121:CB(GLN)
       2.829       3.570       0.741       0.200       3.707    A|100:CA(PRO)=A|101:CD(PRO)
       2.830       3.570       0.740       0.200       3.698    A|37:CA(ARG)=A|38:CD(PRO)
       2.600       3.340       0.740       0.200       3.698    B|222:O=CD2 (PHE)
       2.704       3.440       0.736       0.200       3.682    B|187:O=CD (PRO)
       2.729       3.460       0.731       0.200       3.656    B|57:O=CG2 (ILE)
       2.839       3.570       0.731       0.200       3.654    B|100:CA(PRO)=B|101:CD(PRO)
       2.466       3.190       0.724       0.200       3.622    A|186:O(HIS)=A|187:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           10 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.89                B|178:O (GLU)        
             5.13                B|178:CB (GLU)       
             4.91                B|207:C (ILE)        
             4.82                B|207:CG1 (ILE)      
             4.50                A|183:CB (SER)       
             4.16                A|183:OG (SER)       
             3.95                B|156:N (ASP)        
             3.92                A|252:CD1 (ILE)      
             3.87                B|252:CD1 (ILE)      
             3.83                A|156:N (ASP)        
             3.50                B|207:CD1 (ILE)      
             3.33                B|207:N (ILE)        
             3.32                A|183:CA (SER)       
             3.27                B|207:CA (ILE)       
             3.17                B|207:CB (ILE)       
             3.15                A|92:CA (GLY)        
             3.15                B|92:CA (GLY)        
             3.10                B|207:CG2 (ILE)      
             3.07                A|8:O (SER)          
             3.03                B|8:O (SER)          
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.85                A|35:CG (GLN)        
            98.85                B|35:CG (GLN)        
            94.74                B|154:CG2 (THR)      
            94.74                A|154:CG2 (THR)      
            92.27                A|154:OG1 (THR)      
            92.27                B|154:OG1 (THR)      
            91.11                B|177:NE2 (GLN)      
            91.11                A|177:NE2 (GLN)      
            89.52                A|177:OE1 (GLN)      
            89.52                B|177:OE1 (GLN)      
            88.87                B|104:CD2 (LEU)      
            88.87                A|104:CD2 (LEU)      
            88.50                B|26:OE2 (GLU)       
            88.50                A|26:OE2 (GLU)       
            88.34                B|35:OE1 (GLN)       
            88.34                A|35:OE1 (GLN)       
            87.49                A|234:CG (LYS)       
            87.49                B|234:CG (LYS)       
            86.73                B|104:CD1 (LEU)      
            86.73                A|104:CD1 (LEU)      
            86.52                B|22:CG (LYS)        
            86.52                A|22:CG (LYS)        
            86.29                B|260:CG (MET)       
            86.29                A|260:CG (MET)       
            82.72                A|234:CD (LYS)       
            82.72                B|234:CD (LYS)       
            81.41                B|181:OE1 (GLU)      
            81.41                A|181:OE1 (GLU)      
            81.34                B|22:CE (LYS)        
            81.34                A|22:CE (LYS)        
            81.14                A|283:NZ (LYS)       
            81.14                B|283:NZ (LYS)       
            79.43                B|181:CD (GLU)       
            79.43                A|181:CD (GLU)       
            79.11                A|260:CE (MET)       
            79.11                B|260:CE (MET)       
            78.53                B|63:OE1 (GLN)       
            78.53                A|63:OE1 (GLN)       
            77.28                B|26:OE1 (GLU)       
            77.28                A|26:OE1 (GLU)       
            76.54                A|23:OH (TYR)        
            76.54                B|23:OH (TYR)        
            76.29                A|7:O (THR)          
            73.47                B|234:NZ (LYS)       
            73.47                A|234:NZ (LYS)       
            72.79                A|35:NE2 (GLN)       
            72.79                B|35:NE2 (GLN)       
            72.14                B|207:O (ILE)        
            69.39                B|178:OE2 (GLU)      
            66.42                B|178:OE1 (GLU)      
            66.11                A|183:O (SER)        
            65.47                B|178:CD (GLU)       
            64.86                A|234:CE (LYS)       
            64.86                B|234:CE (LYS)       
            64.36                A|22:NZ (LYS)        
            64.36                B|22:NZ (LYS)        
            64.12                A|63:NE2 (GLN)       
            64.12                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.330
       117.2     A|90:CG(PRO)        
        76.2     A|89:OE2(GLU)       
        69.6     A|38:CB(PRO)        
        69.5     A|89:CD(GLU)        
        67.5     B|9:NH2(ARG)        
        53.7     A|90:CB(PRO)        
        44.8     A|90:CD(PRO)        
        43.9     A|89:CG(GLU)        
        39.7     B|90:CD(PRO)        
        34.1     B|9:CZ(ARG)         
        32.3     A|38:CG(PRO)        
        29.5     B|90:N(PRO)         
        29.2     A|87:CG(PRO)        
        26.2     B|215:CA(LEU)       
        25.9     B|215:C(LEU)        
        24.8     B|19:CD(PRO)        
        23.3     B|187:N(PRO)        
        23.2     A|89:OE1(GLU)       
        22.4     A|86:CG(ASP)        
        21.9     B|186:C(HIS)        
        21.4     B|186:CA(HIS)       
        21.4     A|187:CD(PRO)       
        21.1     B|89:C(GLU)         
        21.1     B|90:CA(PRO)        
        20.9     B|89:CA(GLU)        
        19.9     B|18:CA(VAL)        
        19.9     B|215:O(LEU)        
        19.5     B|90:CG(PRO)        
        19.2     B|9:NH1(ARG)        
        19.1     A|38:CA(PRO)        
        18.5     A|186:C(HIS)        
        18.1     A|90:CA(PRO)        
        17.3     A|10:CD(PRO)        
        17.2     A|87:O(PRO)         
        17.2     A|187:N(PRO)        
        17.2     A|86:OD1(ASP)       
        17.0     A|186:O(HIS)        
        17.0     B|187:CD(PRO)       
        15.9     B|222:O(PHE)        
        15.0     B|86:C(ASP)         
        14.9     B|86:CA(ASP)        
        14.1     B|218:O(GLU)        
        13.9     A|205:N(GLN)        
        13.8     A|86:CA(ASP)        
        13.8     B|13:OE2(GLU)       
        13.6     B|155:CG(TRP)       
        13.6     B|22:NZ(LYS)        
        13.3     B|186:O(HIS)        
        13.2     B|216:N(PRO)        
        12.9     A|215:CD2(LEU)      
        12.8     A|242:O(THR)        
        12.7     A|90:C(PRO)         
        12.6     A|187:CA(PRO)       
        12.4     A|86:N(ASP)         
        12.4     A|204:O(ILE)        
        12.4     A|216:CD(PRO)       
        12.2     B|93:O(LEU)         
        12.2     A|155:CG(TRP)       
        12.2     B|205:N(GLN)        
        12.1     B|204:O(ILE)        
        11.9     A|217:O(GLU)        
        11.9     A|204:CG2(ILE)      
        11.4     A|87:CB(PRO)        
        11.3     B|187:CA(PRO)       
        11.2     A|89:CB(GLU)        
        11.1     A|186:CA(HIS)       
        11.1     A|90:N(PRO)         
        11.1     A|86:C(ASP)         
        11.1     A|86:O(ASP)         
        10.9     A|11:CD(PRO)        
        10.9     A|204:C(ILE)        
        10.9     A|85:C(ASN)         
        10.8     B|89:O(GLU)         
        10.8     B|187:CG(PRO)       
        10.7     B|18:C(VAL)         
        10.6     A|38:CD(PRO)        
        10.5     B|204:C(ILE)        
        10.4     A|90:O(PRO)         
        10.3     B|122:N(LYS)        
        10.3     A|89:CA(GLU)        
        10.2     B|218:N(GLU)        
        10.2     A|87:CA(PRO)        
        10.2     A|205:CA(GLN)       
        10.2     A|185:C(THR)        
        10.0     A|87:CD(PRO)        
         9.9     A|188:N(VAL)        
         9.9     A|13:OE1(GLU)       
         9.8     B|122:CA(LYS)       
         9.7     A|87:N(PRO)         
         9.7     A|242:C(THR)        
         9.6     A|186:N(HIS)        
         9.4     A|216:C(PRO)        
         9.3     B|10:CD(PRO)        
         9.2     A|86:CB(ASP)        
         9.2     A|187:C(PRO)        
         9.1     A|220:CG(MET)       
         8.9     B|187:C(PRO)        
         8.9     B|9:NE(ARG)         
         8.9     B|19:CG(PRO)        
         8.9     B|185:C(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
