 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0135       0.691      4499.54       0.954
     ANGL bond angles (degs)        6406       2.000        1.59       0.991     12573.11       1.963
     TORS split-harmonic tors       1049       0.000       23.58       1.507         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.58                  3272.47       3.120
     TRIG.onal planes (angs)         110       2.000      0.0150       0.751       124.08       1.128
     PLAN general plane (angs)       666       5.000      0.0217       1.084      3913.60       5.876
     BCORrelations (angs*2)         4718      20.000       1.583       0.270      6880.31       1.458
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5281       4.000                             42778.20
     CHIRAL (gelly semiharmon)       584       5.000                                30.93
     SIM similarity restraint for NCS and/or TARGET                               8021.91
     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                           4.18 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         5 bond lengths. Worst is     8.4 sigs     1.91 Angs B|187:CB=CG (PRO)
 WARNING:        21 bond angles.  Worst is     8.9 sigs    99.29 degs B|90:CA=N=CD (PRO)
 WARNING:         1 planes.       Worst is     6.4 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        20 idealD contacts. Worst    11.4 sigs     1.15 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0135         1.586  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.914       1.495      -0.419       0.050      -8.378    B|187:CB=CG (PRO)
       1.828       1.495      -0.333       0.050      -6.653    A|87:CB=CG (PRO)
       1.464       1.338      -0.126       0.019      -6.646    B|89:C(GLU)=B|90:N(PRO)
       1.342       1.229      -0.113       0.019      -5.967    B|89:C=O (GLU)
       1.673       1.525      -0.148       0.026      -5.704    B|89:CA=C (GLU)
       1.444       1.533       0.089       0.018       4.967    A|90:CA=CB (PRO)
       1.738       1.495      -0.243       0.050      -4.859    B|90:CB=CG (PRO)
       1.345       1.502       0.157       0.033       4.747    A|38:CG=CD (PRO)
       1.398       1.515       0.117       0.025       4.689    B|9:CG=CD (ARG)
       1.635       1.525      -0.110       0.026      -4.235    B|215:CA=C (LEU)
       1.445       1.535       0.090       0.022       4.073    B|9:CA=CB (ARG)
       1.413       1.521       0.108       0.027       4.011    B|9:CB=CG (ARG)
       1.625       1.533      -0.092       0.023      -4.006    B|215:CA=CB (LEU)
       1.380       1.459       0.079       0.020       3.974    A|91:N=CA (SER)
       1.246       1.336       0.090       0.023       3.895    A|90:C(PRO)=A|91:N(SER)
       1.653       1.506      -0.147       0.039      -3.764    A|90:CB=CG (PRO)
       1.409       1.338      -0.071       0.019      -3.735    B|215:C(LEU)=B|216:N(PRO)
       1.279       1.326       0.047       0.013       3.578    B|9:NE=CZ (ARG)
       1.400       1.460       0.060       0.017       3.502    B|9:CD=NE (ARG)
       1.613       1.543      -0.070       0.021      -3.356    A|188:CA=CB (VAL)
       1.618       1.544      -0.074       0.023      -3.214    B|204:CA=CB (ILE)
       1.607       1.525      -0.082       0.026      -3.160    B|186:CA=C (HIS)
       1.409       1.336      -0.073       0.023      -3.158    A|185:C(THR)=A|186:N(HIS)
       1.522       1.459      -0.063       0.020      -3.157    B|91:N=CA (SER)
       1.278       1.338       0.060       0.019       3.151    A|37:C(ARG)=A|38:N(PRO)
       1.606       1.525      -0.081       0.026      -3.101    A|7:CA=C (THR)
       1.586       1.524      -0.062       0.020      -3.097    B|90:CA=C (PRO)
       1.591       1.531      -0.060       0.020      -3.022    B|216:CA=CB (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      99.288     111.700      12.412       1.400       8.866    B|90:CA=N=CD (PRO)
     142.373     121.700     -20.673       2.500      -8.269    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     125.136     110.200     -14.936       1.900      -7.861    B|215:CB=CA=C (LEU)
     105.458     120.600      15.142       2.200       6.883    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      92.988     111.000      18.012       2.700       6.671    B|218:N=CA=C (GLU)
     135.630     117.100     -18.530       2.800      -6.618    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
      95.451     103.300       7.849       1.200       6.541    B|187:N=CA=CB (PRO)
     137.841     121.700     -16.141       2.500      -6.456    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     135.053     117.100     -17.953       2.800      -6.412    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     100.162     113.400      13.238       2.200       6.017    A|86:CA=CB=CG (ASP)
     100.344     113.400      13.056       2.200       5.935    B|9:CA=CB=CG (ARG)
      84.620     106.500      21.880       3.900       5.610    B|90:CB=CG=CD (PRO)
     110.642     121.100      10.458       1.900       5.504    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      97.364     111.600      14.236       2.600       5.475    B|9:CB=CG=CD (ARG)
     140.024     127.000     -13.024       2.400      -5.427    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.555     111.000      14.445       2.700       5.350    A|186:N=CA=C (HIS)
     101.099     110.600       9.501       1.800       5.278    B|94:N=CA=CB (GLU)
      96.979     111.000      14.021       2.700       5.193    B|222:N=CA=C (PHE)
     131.515     117.100     -14.415       2.800      -5.148    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.006     111.800      10.794       2.100       5.140    B|9:CG=CD=NE (ARG)
      97.358     111.000      13.642       2.700       5.053    B|185:N=CA=C (THR)
     134.039     121.700     -12.339       2.500      -4.935    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      97.729     111.000      13.271       2.700       4.915    A|204:N=CA=C (ILE)
      97.760     111.000      13.240       2.700       4.904    B|204:N=CA=C (ILE)
      94.735     104.000       9.265       1.900       4.876    A|90:CA=CB=CG (PRO)
      97.840     111.000      13.160       2.700       4.874    A|242:N=CA=C (THR)
     130.640     117.100     -13.540       2.800      -4.836    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     109.947     120.100      10.153       2.100       4.835    B|215:CA=C=O (LEU)
     123.968     111.000     -12.968       2.700      -4.803    B|86:N=CA=C (ASP)
      99.726     112.100      12.374       2.600       4.759    A|216:N=CA=C (PRO)
     102.078     110.600       8.522       1.800       4.734    A|205:N=CA=CB (GLN)
      99.855     112.100      12.245       2.600       4.710    A|90:N=CA=C (PRO)
     133.443     121.700     -11.743       2.500      -4.697    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     133.377     121.700     -11.677       2.500      -4.671    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     102.208     110.600       8.392       1.800       4.662    B|205:N=CA=CB (GLN)
     129.833     121.100      -8.733       1.900      -4.597    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     101.801     114.200      12.399       2.700       4.592    A|13:CB=CG=CD (GLU)
     105.843     113.600       7.757       1.700       4.563    B|186:CA=CB=CG (HIS)
      98.703     111.000      12.297       2.700       4.554    B|155:N=CA=C (TRP)
     133.073     121.700     -11.373       2.500      -4.549    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      98.732     111.000      12.268       2.700       4.544    A|86:N=CA=C (ASP)
     107.355     117.200       9.845       2.200       4.475    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     123.077     111.000     -12.077       2.700      -4.473    B|122:N=CA=C (LYS)
     123.793     110.500     -13.293       3.000      -4.431    B|104:CD1=CG=CD2 (LEU)
     110.814     120.100       9.286       2.100       4.422    B|186:CA=C=O (HIS)
     101.617     110.400       8.783       2.000       4.392    B|208:N=CA=CB (LEU)
     103.769     113.400       9.631       2.200       4.378    A|89:CA=CB=CG (GLU)
     102.565     111.700       9.135       2.100       4.350    B|90:CB=CA=C (PRO)
     102.823     110.600       7.777       1.800       4.321    A|218:N=CA=CB (GLU)
     132.461     121.700     -10.761       2.500      -4.304    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     125.165     115.300      -9.865       2.300      -4.289    B|215:CA=CB=CG (LEU)
     132.158     121.700     -10.458       2.500      -4.183    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
      99.771     111.000      11.229       2.700       4.159    A|37:N=CA=C (ARG)
     132.005     121.700     -10.305       2.500      -4.122    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      98.379     103.300       4.921       1.200       4.101    A|38:N=CA=CB (PRO)
     113.381     121.100       7.719       1.900       4.063    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     113.410     121.100       7.690       1.900       4.047    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     122.459     111.600     -10.859       2.700      -4.022    B|185:CB=CA=C (THR)
     105.878     117.100      11.222       2.800       4.008    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     121.806     111.600     -10.206       2.600      -3.925    B|22:CB=CG=CD (LYS)
      99.095     103.800       4.705       1.200       3.921    A|90:CG=CD=N (PRO)
     131.398     121.700      -9.698       2.500      -3.879    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.091     119.300      -5.791       1.500      -3.860    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     131.188     121.700      -9.488       2.500      -3.795    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     125.472     117.200      -8.272       2.200      -3.760    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     102.335     112.100       9.765       2.600       3.756    A|187:N=CA=C (PRO)
     130.984     121.700      -9.284       2.500      -3.714    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.021     111.000     -10.021       2.700      -3.711    A|147:N=CA=C (LYS)
     100.992     111.000      10.008       2.700       3.707    B|93:N=CA=C (LEU)
     120.956     111.000      -9.956       2.700      -3.687    B|147:N=CA=C (LYS)
     130.910     121.700      -9.210       2.500      -3.684    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     130.867     121.700      -9.167       2.500      -3.667    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     130.841     121.700      -9.141       2.500      -3.657    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     130.830     121.700      -9.130       2.500      -3.652    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.644     110.400      -7.244       2.000      -3.622    B|89:CB=CA=C (GLU)
     127.143     117.100     -10.043       2.800      -3.587    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     116.989     110.600      -6.389       1.800      -3.550    A|9:N=CA=CB (ARG)
     104.214     110.600       6.386       1.800       3.548    B|121:N=CA=CB (GLN)
     101.440     111.000       9.560       2.700       3.541    B|37:N=CA=C (ARG)
     103.323     110.400       7.077       2.000       3.538    B|20:N=CA=CB (LEU)
     121.119     113.400      -7.719       2.200      -3.509    B|120:CA=CB=CG (ASP)
     121.104     113.400      -7.704       2.200      -3.502    A|234:CA=CB=CG (LYS)
     130.442     121.700      -8.742       2.500      -3.497    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
      93.084     106.500      13.416       3.900       3.440    B|187:CB=CG=CD (PRO)
     130.232     121.700      -8.532       2.500      -3.413    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     103.604     110.400       6.796       2.000       3.398    A|13:CB=CA=C (GLU)
     116.746     110.300      -6.446       1.900      -3.393    A|154:N=CA=CB (THR)
     129.969     121.700      -8.269       2.500      -3.308    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     129.954     121.700      -8.254       2.500      -3.302    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     104.142     111.400       7.258       2.200       3.299    B|204:CG1=CB=CG2 (ILE)
     103.797     112.000       8.203       2.500       3.281    A|187:CB=CA=C (PRO)
     124.214     119.300      -4.914       1.500      -3.276    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     129.867     121.700      -8.167       2.500      -3.267    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     103.880     110.400       6.520       2.000       3.260    A|220:CB=CA=C (MET)
     103.637     112.100       8.463       2.600       3.255    B|187:N=CA=C (PRO)
     102.369     111.000       8.631       2.700       3.197    A|93:N=CA=C (LEU)
     113.442     120.100       6.658       2.100       3.170    B|218:CA=C=O (GLU)
     113.443     120.100       6.657       2.100       3.170    B|86:CA=C=O (ASP)
     117.023     111.000      -6.023       1.900      -3.170    B|204:CA=CB=CG1 (ILE)
     129.585     121.700      -7.885       2.500      -3.154    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.643      90.000      86.357      20.000       4.318    A|81:CA=CB=CG=CD1 (PHE)
       5.444      90.000      84.556      20.000       4.228    B|81:CA=CB=CG=CD1 (PHE)
    -120.031    -180.000     -59.969      15.000      -3.998    B|184:CB=CG=CD=NE (ARG)
    -120.301    -180.000     -59.699      15.000      -3.980    A|58:CA=CB=CG=CD2 (LEU)
      10.743      90.000      79.257      20.000       3.963    B|53:CA=CB=CG=CD1 (TRP)
    -120.661    -180.000     -59.339      15.000      -3.956    A|184:CB=CG=CD=NE (ARG)
    -121.223    -180.000     -58.777      15.000      -3.918    A|181:N=CA=CB=CG (GLU)
     121.345     180.000      58.655      15.000       3.910    B|154:N=CA=CB=CG2 (THR)
      11.914      90.000      78.086      20.000       3.904    A|53:CA=CB=CG=CD1 (TRP)
     121.831     180.000      58.169      15.000       3.878    B|260:CA=CB=CG=SD (MET)
     122.076     180.000      57.924      15.000       3.862    B|57:N=CA=CB=CG2 (ILE)
      14.233      90.000      75.767      20.000       3.788    A|139:CA=CB=CG=CD1 (TYR)
      14.783      90.000      75.217      20.000       3.761    B|139:CA=CB=CG=CD1 (TYR)
     115.533      60.000     -55.533      15.000      -3.702    B|217:N=CA=CB=CG (GLU)
    -125.132    -180.000     -54.868      15.000      -3.658    A|106:CA=CB=CG=CD (LYS)
       5.622      60.000      54.378      15.000       3.625    B|230:CG=CD=CE=NZ (LYS)
     125.724     180.000      54.276      15.000       3.618    B|217:CA=CB=CG=CD (GLU)
     113.695      60.000     -53.695      15.000      -3.580    B|234:CG=CD=CE=NZ (LYS)
     113.686      60.000     -53.686      15.000      -3.579    A|223:CB=CG=SD=CE (MET)
     126.445     180.000      53.555      15.000       3.570    B|94:CA=CB=CG=CD (GLU)
     126.767     180.000      53.233      15.000       3.549    A|111:CA=CB=CG=CD2 (LEU)
     113.209      60.000     -53.209      15.000      -3.547    B|122:CG=CD=CE=NZ (LYS)
    -126.955    -180.000     -53.045      15.000      -3.536    B|287:N=CA=CB=SG (CYS)
     127.216     180.000      52.784      15.000       3.519    A|204:N=CA=CB=CG2 (ILE)
      -7.250     -60.000     -52.750      15.000      -3.517    B|31:CA=CB=CG=CD2 (LEU)
    -160.211     -90.000      70.211      20.000       3.511    A|186:CA=CB=CG=ND1 (HIS)
    -127.558    -180.000     -52.442      15.000      -3.496    A|182:CA=CB=CG=CD2 (LEU)
    -112.192     -60.000      52.192      15.000       3.479    B|31:N=CA=CB=CG (LEU)
     128.114     180.000      51.886      15.000       3.459    A|289:CA=CB=CG=CD2 (LEU)
     128.406     180.000      51.594      15.000       3.440    B|111:CA=CB=CG=CD2 (LEU)
    -111.417     -60.000      51.417      15.000       3.428    A|93:CA=CB=CG=CD2 (LEU)
    -128.744    -180.000     -51.256      15.000      -3.417    A|287:N=CA=CB=SG (CYS)
    -128.749    -180.000     -51.251      15.000      -3.417    B|182:CA=CB=CG=CD2 (LEU)
    -129.257    -180.000     -50.743      15.000      -3.383    A|289:N=CA=CB=CG (LEU)
    -110.716     -60.000      50.716      15.000       3.381    B|209:N=CA=CB=CG (GLU)
    -129.338    -180.000     -50.662      15.000      -3.377    B|289:N=CA=CB=CG (LEU)
     110.457      60.000     -50.457      15.000      -3.364    B|220:CA=CB=CG=SD (MET)
     129.709     180.000      50.291      15.000       3.353    A|283:CG=CD=CE=NZ (LYS)
     129.902     180.000      50.098      15.000       3.340    B|289:CA=CB=CG=CD2 (LEU)
    -110.076     -60.000      50.076      15.000       3.338    A|209:N=CA=CB=CG (GLU)
    -129.926    -180.000     -50.074      15.000      -3.338    B|58:CA=CB=CG=CD2 (LEU)
    -130.611    -180.000     -49.389      15.000      -3.293    A|60:N=CA=CB=CG (MET)
     109.309      60.000     -49.309      15.000      -3.287    B|147:CA=CB=CG=CD (LYS)
    -130.821    -180.000     -49.179      15.000      -3.279    B|242:N=CA=CB=CG2 (THR)
     108.837      60.000     -48.837      15.000      -3.256    B|209:CA=CB=CG=CD (GLU)
    -131.171    -180.000     -48.829      15.000      -3.255    B|275:CA=CB=CG=CD (ARG)
    -108.787     -60.000      48.787      15.000       3.252    A|206:CB=CG=CD=CE (LYS)
    -108.782     -60.000      48.782      15.000       3.252    B|12:N=CA=CB=CG (LEU)
    -131.645    -180.000     -48.355      15.000      -3.224    A|184:N=CA=CB=CG (ARG)
    -131.749    -180.000     -48.251      15.000      -3.217    A|275:CA=CB=CG=CD (ARG)
     108.247      60.000     -48.247      15.000      -3.216    A|209:CA=CB=CG=CD (GLU)
    -108.188     -60.000      48.188      15.000       3.213    B|9:N=CA=CB=CG (ARG)
    -132.026    -180.000     -47.974      15.000      -3.198    B|60:N=CA=CB=CG (MET)
    -107.968     -60.000      47.968      15.000       3.198    A|220:N=CA=CB=CG (MET)
    -132.053    -180.000     -47.947      15.000      -3.196    A|223:N=CA=CB=CG (MET)
    -132.262    -180.000     -47.738      15.000      -3.183    A|12:N=CA=CB=CG (LEU)
    -107.594     -60.000      47.594      15.000       3.173    B|206:CB=CG=CD=CE (LYS)
    -132.819    -180.000     -47.181      15.000      -3.145    A|234:CA=CB=CG=CD (LYS)
    -107.053     -60.000      47.053      15.000       3.137    B|41:CA=CB=CG=CD2 (LEU)
     132.963     180.000      47.037      15.000       3.136    A|94:CA=CB=CG=CD (GLU)
    -106.667     -60.000      46.667      15.000       3.111    A|41:CA=CB=CG=CD2 (LEU)
    -106.656     -60.000      46.656      15.000       3.110    B|181:CA=CB=CG=CD (GLU)
     106.171      60.000     -46.171      15.000      -3.078    A|147:CA=CB=CG=CD (LYS)
    -106.150     -60.000      46.150      15.000       3.077    B|260:CB=CG=SD=CE (MET)
     134.147     180.000      45.853      15.000       3.057    A|234:N=CA=CB=CG (LYS)
    -105.456     -60.000      45.456      15.000       3.030    B|181:N=CA=CB=CG (GLU)
      14.952      60.000      45.048      15.000       3.003    A|230:CB=CG=CD=CE (LYS)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.072       0.020       3.600    A|13:CD=CG=OE1=OE2 (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.129       0.020       6.426    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.096       0.020       4.820    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.095       0.020       4.765    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.092       0.020       4.607    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.092       0.020       4.601    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.092       0.020       4.580    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.085       0.020       4.269    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.075       0.020       3.748    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.074       0.020       3.699    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.071       0.020       3.549    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.067       0.020       3.337    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.064       0.020       3.204    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.062       0.020       3.106    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.152       3.440       2.288       0.200      11.440    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.398       3.520       2.122       0.200      10.610    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.845       3.670       1.825       0.200       9.124    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.865       3.520       1.655       0.200       8.277    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.049       3.670       1.621       0.200       8.105    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.358       3.670       1.312       0.200       6.561    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.562       3.840       1.278       0.200       6.390    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.687       3.840       1.153       0.200       5.763    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.371       3.520       1.149       0.200       5.744    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.899       3.040       1.141       0.200       5.706    B|214:O(SER)=B|215:O(LEU)
       2.322       3.440       1.118       0.200       5.592    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.457       3.570       1.113       0.200       5.566    B|18:CA(VAL)=B|19:CD(PRO)
       1.929       3.040       1.111       0.200       5.554    B|219:O(THR)=B|222:O(PHE)
       2.770       3.880       1.110       0.200       5.548    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.344       3.440       1.096       0.200       5.478    A|90:O=CG (PRO)
       2.351       3.440       1.089       0.200       5.444    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.373       3.440       1.067       0.200       5.334    A|214:O(SER)=A|216:CD(PRO)
       2.495       3.540       1.045       0.200       5.225    A|204:CG2(ILE)=A|205:N(GLN)
       2.428       3.440       1.012       0.200       5.060    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.182       3.190       1.008       0.200       5.038    A|186:O(HIS)=A|187:CD(PRO)
       2.863       3.840       0.977       0.200       4.886    B|19:CG(PRO)=B|170:CA(GLY)
       2.468       3.440       0.972       0.200       4.858    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.893       3.860       0.967       0.200       4.836    A|201:CG(LYS)=A|220:CE(MET)
       2.503       3.440       0.937       0.200       4.686    B|222:O(PHE)=B|223:CB(MET)
       1.905       2.820       0.915       0.200       4.576    A|87:O(PRO)=A|89:N(GLU)
       2.555       3.470       0.915       0.200       4.573    B|218:O(GLU)=B|219:CB(THR)
       2.632       3.540       0.908       0.200       4.542    B|204:CG2(ILE)=B|205:N(GLN)
       2.464       3.370       0.906       0.200       4.528    A|90:C=CG (PRO)
       2.774       3.670       0.896       0.200       4.480    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.626       3.520       0.894       0.200       4.468    A|187:CD(PRO)=A|188:N(VAL)
       2.785       3.670       0.885       0.200       4.427    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.686       3.550       0.864       0.200       4.319    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.659       3.520       0.861       0.200       4.306    B|184:CG=NH1 (ARG)
       2.412       3.270       0.858       0.200       4.290    A|185:C(THR)=A|186:O(HIS)
       2.991       3.840       0.849       0.200       4.247    B|86:CB(ASP)=B|90:CD(PRO)
       3.012       3.860       0.848       0.200       4.241    A|215:CD2(LEU)=A|220:CG(MET)
       2.195       3.040       0.845       0.200       4.224    B|203:O(GLU)=B|204:O(ILE)
       1.901       2.740       0.839       0.200       4.197    A|14:OH(TYR)=A|166:OE2(GLU)
       1.903       2.740       0.837       0.200       4.185    B|14:OH(TYR)=B|166:OE2(GLU)
       2.549       3.370       0.821       0.200       4.105    A|89:C=CG (GLU)
       2.221       3.040       0.819       0.200       4.097    A|86:O(ASP)=A|87:O(PRO)
       3.035       3.840       0.805       0.200       4.024    A|10:CD(PRO)=A|11:CD(PRO)
       3.056       3.860       0.804       0.200       4.022    A|187:CD(PRO)=A|188:CG2(VAL)
       3.078       3.880       0.802       0.200       4.008    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.639       3.440       0.801       0.200       4.007    A|93:O(LEU)=A|94:CB(GLU)
       2.241       3.040       0.799       0.200       3.994    A|242:O(THR)=A|243:O(VAL)
       2.733       3.520       0.787       0.200       3.936    A|9:N(ARG)=A|10:CD(PRO)
       2.267       3.040       0.773       0.200       3.864    A|216:O(PRO)=A|217:O(GLU)
       2.271       3.040       0.769       0.200       3.846    B|92:O(GLY)=B|93:O(LEU)
       2.692       3.460       0.768       0.200       3.838    A|57:O=CG2 (ILE)
       2.604       3.370       0.766       0.200       3.832    A|90:C=CD (PRO)
       2.804       3.570       0.766       0.200       3.828    A|37:CA(ARG)=A|38:CD(PRO)
       2.275       3.040       0.765       0.200       3.826    A|85:O(ASN)=A|86:OD1(ASP)
       2.276       3.040       0.764       0.200       3.819    B|185:O(THR)=B|186:O(HIS)
       2.507       3.270       0.763       0.200       3.815    A|86:O(ASP)=A|87:C(PRO)
       2.708       3.470       0.762       0.200       3.811    A|87:O(PRO)=A|89:CA(GLU)
       2.511       3.270       0.759       0.200       3.796    B|93:O(LEU)=B|94:C(GLU)
       2.831       3.590       0.759       0.200       3.796    B|111:CA=CD1 (LEU)
       2.283       3.040       0.757       0.200       3.787    A|203:O(GLU)=A|204:O(ILE)
       2.285       3.040       0.755       0.200       3.775    A|241:O(THR)=A|242:O(THR)
       2.290       3.040       0.750       0.200       3.752    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.520       3.270       0.750       0.200       3.748    A|85:O(ASN)=A|86:CG(ASP)
       2.842       3.590       0.748       0.200       3.742    A|111:CA=CD1 (LEU)
       3.095       3.840       0.745       0.200       3.724    B|89:CG(GLU)=B|90:CG(PRO)
       2.704       3.440       0.736       0.200       3.680    B|17:O(GLY)=B|19:CD(PRO)
       2.487       3.220       0.733       0.200       3.667    A|86:CA=OD1 (ASP)
       2.711       3.440       0.729       0.200       3.643    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.542       3.270       0.728       0.200       3.639    A|185:O(THR)=A|186:C(HIS)
       2.865       3.590       0.725       0.200       3.627    B|31:CA=CD2 (LEU)
       2.815       3.540       0.725       0.200       3.625    B|122:CB=CE (LYS)
       3.099       3.820       0.721       0.200       3.605    A|215:CD2(LEU)=A|220:SD(MET)
       2.651       3.370       0.719       0.200       3.597    A|187:C=CD (PRO)
       2.804       3.520       0.716       0.200       3.579    B|146:CG(GLU)=B|149:ND1(HIS)
       2.890       3.600       0.710       0.200       3.549    A|89:CA(GLU)=A|90:CA(PRO)
       2.212       2.920       0.708       0.200       3.539    B|218:N=O (GLU)
       2.643       3.350       0.707       0.200       3.536    A|87:C(PRO)=A|89:N(GLU)
       2.564       3.270       0.706       0.200       3.530    B|214:C(SER)=B|215:O(LEU)
       2.886       3.590       0.704       0.200       3.519    A|215:CA=CD2 (LEU)
       2.866       3.570       0.704       0.200       3.518    A|86:CA(ASP)=A|87:CD(PRO)
       2.576       3.270       0.694       0.200       3.472    A|217:O(GLU)=A|218:C(GLU)
       3.147       3.840       0.693       0.200       3.463    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.829       3.520       0.691       0.200       3.455    B|9:N(ARG)=B|10:CD(PRO)
       2.835       3.520       0.685       0.200       3.426    A|217:CG(GLU)=A|218:N(GLU)
       2.712       3.390       0.678       0.200       3.390    B|57:C=CG2 (ILE)
       3.165       3.840       0.675       0.200       3.377    A|10:CG(PRO)=A|11:CD(PRO)
       2.370       3.040       0.670       0.200       3.351    B|182:O(LEU)=B|185:O(THR)
       2.771       3.440       0.669       0.200       3.344    B|7:O(THR)=B|11:CD(PRO)
       2.681       3.350       0.669       0.200       3.343    A|85:CG(ASN)=A|86:N(ASP)
       2.633       3.300       0.667       0.200       3.337    A|242:CB(THR)=A|243:N(VAL)
       2.904       3.570       0.666       0.200       3.330    A|18:CA(VAL)=A|19:CD(PRO)
       2.675       3.340       0.665       0.200       3.327    B|222:O=CD2 (PHE)
       3.230       3.890       0.660       0.200       3.302    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.932       3.590       0.658       0.200       3.288    B|289:CA=CD1 (LEU)
       3.184       3.840       0.656       0.200       3.282    B|89:CG(GLU)=B|90:CD(PRO)
       3.204       3.860       0.656       0.200       3.281    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.784       3.440       0.656       0.200       3.279    B|117:O(THR)=B|121:CB(GLN)
       2.785       3.440       0.655       0.200       3.273    B|155:O(TRP)=B|156:CB(ASP)
       2.616       3.270       0.654       0.200       3.268    B|214:O(SER)=B|215:C(LEU)
       2.938       3.590       0.652       0.200       3.259    A|289:CA=CD1 (LEU)
       2.920       3.570       0.650       0.200       3.248    A|100:CA(PRO)=A|101:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            6 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)
             6.20                B|178:O (GLU)        
             5.07                B|178:CB (GLU)       
             4.97                B|207:CG1 (ILE)      
             4.89                B|207:C (ILE)        
             4.71                A|183:CB (SER)       
             4.61                B|99:OG1 (THR)       
             4.54                A|99:OG1 (THR)       
             3.89                B|207:CD1 (ILE)      
             3.87                B|156:N (ASP)        
             3.82                A|183:OG (SER)       
             3.81                A|156:N (ASP)        
             3.61                B|207:CA (ILE)       
             3.32                B|22:CD (LYS)        
             3.31                B|207:CG2 (ILE)      
             3.29                A|22:CD (LYS)        
             3.27                B|207:CB (ILE)       
 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
            98.78                A|35:CG (GLN)        
            98.78                B|35:CG (GLN)        
            94.62                B|154:CG2 (THR)      
            94.62                A|154:CG2 (THR)      
            91.10                A|177:NE2 (GLN)      
            91.10                B|177:NE2 (GLN)      
            89.49                B|177:OE1 (GLN)      
            89.49                A|177:OE1 (GLN)      
            89.11                A|154:OG1 (THR)      
            89.11                B|154:OG1 (THR)      
            89.01                B|35:OE1 (GLN)       
            89.01                A|35:OE1 (GLN)       
            88.60                B|104:CD2 (LEU)      
            88.60                A|104:CD2 (LEU)      
            88.54                B|234:CG (LYS)       
            88.54                A|234:CG (LYS)       
            87.14                A|104:CD1 (LEU)      
            87.14                B|104:CD1 (LEU)      
            86.88                B|22:CG (LYS)        
            86.88                A|22:CG (LYS)        
            85.66                A|260:CG (MET)       
            85.66                B|260:CG (MET)       
            85.10                B|26:OE2 (GLU)       
            85.10                A|26:OE2 (GLU)       
            82.48                B|234:CD (LYS)       
            82.48                A|234:CD (LYS)       
            81.51                B|181:OE1 (GLU)      
            81.51                A|181:OE1 (GLU)      
            80.30                A|22:CE (LYS)        
            80.30                B|22:CE (LYS)        
            79.47                B|181:CD (GLU)       
            79.47                A|181:CD (GLU)       
            77.90                B|260:CE (MET)       
            77.90                A|260:CE (MET)       
            77.14                B|26:OE1 (GLU)       
            77.14                A|26:OE1 (GLU)       
            74.00                B|63:OE1 (GLN)       
            74.00                A|63:OE1 (GLN)       
            73.68                A|7:O (THR)          
            72.48                B|234:NZ (LYS)       
            72.48                A|234:NZ (LYS)       
            71.82                A|35:NE2 (GLN)       
            71.82                B|35:NE2 (GLN)       
            70.50                B|178:OE2 (GLU)      
            68.17                B|283:NZ (LYS)       
            68.17                A|283:NZ (LYS)       
            66.13                B|178:CD (GLU)       
            65.62                B|207:O (ILE)        
            65.17                A|183:O (SER)        
            64.63                B|178:OE1 (GLU)      
            64.61                A|234:CE (LYS)       
            64.61                B|234:CE (LYS)       
            61.75                B|63:NE2 (GLN)       
            61.75                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.710
        64.5     A|90:CG(PRO)        
        42.6     A|38:CB(PRO)        
        38.7     B|9:NH2(ARG)        
        36.6     A|89:OE2(GLU)       
        28.5     A|89:CD(GLU)        
        28.5     A|90:CB(PRO)        
        24.1     A|90:CD(PRO)        
        23.2     A|187:CD(PRO)       
        23.1     A|89:CG(GLU)        
        19.1     A|186:C(HIS)        
        18.9     B|215:C(LEU)        
        18.5     A|38:CG(PRO)        
        17.4     A|187:N(PRO)        
        17.2     B|9:CZ(ARG)         
        17.0     A|186:O(HIS)        
        16.0     B|215:CA(LEU)       
        16.0     A|90:C(PRO)         
        15.7     B|90:CD(PRO)        
        15.6     A|87:O(PRO)         
        15.2     B|222:O(PHE)        
        14.8     A|86:CA(ASP)        
        14.3     B|215:O(LEU)        
        14.3     B|89:C(GLU)         
        14.3     A|87:CG(PRO)        
        14.1     B|186:CA(HIS)       
        13.4     A|90:O(PRO)         
        13.2     A|86:CG(ASP)        
        12.7     A|90:CA(PRO)        
        12.7     A|10:CD(PRO)        
        12.7     A|187:CA(PRO)       
        12.5     B|186:C(HIS)        
        12.4     B|19:CD(PRO)        
        12.2     B|90:N(PRO)         
        12.2     A|86:N(ASP)         
        12.0     B|187:N(PRO)        
        11.9     A|217:O(GLU)        
        11.7     B|187:CB(PRO)       
        11.6     A|205:N(GLN)        
        11.5     A|86:OD1(ASP)       
        11.5     B|218:O(GLU)        
        11.2     B|90:CA(PRO)        
        10.8     B|18:CA(VAL)        
        10.7     B|93:O(LEU)         
        10.6     B|215:CB(LEU)       
        10.5     A|215:CD2(LEU)      
        10.3     B|205:N(GLN)        
        10.2     A|86:O(ASP)         
        10.0     A|85:C(ASN)         
         9.8     B|122:N(LYS)        
         9.7     A|89:CA(GLU)        
         9.7     A|204:O(ILE)        
         9.7     A|38:CA(PRO)        
         9.6     B|9:CG(ARG)         
         9.5     A|242:O(THR)        
         9.3     A|205:CA(GLN)       
         9.3     B|216:N(PRO)        
         9.2     A|204:CG2(ILE)      
         9.2     A|87:CB(PRO)        
         9.2     B|9:CD(ARG)         
         9.2     A|187:C(PRO)        
         9.2     B|9:NH1(ARG)        
         9.2     A|186:CA(HIS)       
         9.1     B|214:O(SER)        
         9.1     B|204:O(ILE)        
         8.7     B|122:CA(LYS)       
         8.7     A|204:C(ILE)        
         8.7     B|186:O(HIS)        
         8.7     B|218:N(GLU)        
         8.6     B|90:CG(PRO)        
         8.4     B|187:CG(PRO)       
         8.3     B|204:C(ILE)        
         8.3     A|11:CD(PRO)        
         8.3     B|86:CA(ASP)        
         8.2     B|187:CA(PRO)       
         8.2     B|219:O(THR)        
         8.1     A|188:N(VAL)        
         8.1     A|216:CD(PRO)       
         8.1     A|89:N(GLU)         
         8.1     B|9:CA(ARG)         
         8.0     B|90:CB(PRO)        
         8.0     A|185:C(THR)        
         7.8     B|89:CA(GLU)        
         7.7     B|9:CB(ARG)         
         7.6     A|87:C(PRO)         
         7.5     A|216:C(PRO)        
         7.5     A|38:CD(PRO)        
         7.4     B|121:C(GLN)        
         7.4     A|85:O(ASN)         
         7.4     B|218:CA(GLU)       
         7.3     B|185:C(THR)        
         7.3     B|187:CD(PRO)       
         7.3     A|89:OE1(GLU)       
         7.3     B|243:CG1(VAL)      
         7.3     B|204:CA(ILE)       
         7.3     A|185:O(THR)        
         7.2     A|242:C(THR)        
         7.2     B|155:C(TRP)        
         7.2     B|121:CA(GLN)       
         7.0     A|216:O(PRO)        
         7.0     A|218:C(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
