 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0146       0.743      5205.44       1.103
     ANGL bond angles (degs)        6406       2.000        1.72       1.075     14792.76       2.309
     TORS split-harmonic tors       1049       0.000       23.77       1.519         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.77                  3298.46       3.144
     TRIG.onal planes (angs)         110       2.000      0.0157       0.784       135.21       1.229
     PLAN general plane (angs)       666       5.000      0.0236       1.181      4643.33       6.972
     BCORrelations (angs*2)         4718      20.000       1.629       0.278      7294.21       1.546
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5324       4.000                             49168.66
     CHIRAL (gelly semiharmon)       584       5.000                                53.37
     SIM similarity restraint for NCS and/or TARGET                               8578.75
     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                           4.89 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         7 bond lengths. Worst is     9.0 sigs     1.86 Angs A|90:CB=CG (PRO)
 WARNING:        35 bond angles.  Worst is    14.7 sigs    81.15 degs B|90:CG=CD=N (PRO)
 WARNING:         6 planes.       Worst is     7.6 sigs     0.15 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        28 idealD contacts. Worst    15.4 sigs     0.36 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0146         1.720  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.858       1.506      -0.352       0.039      -9.031    A|90:CB=CG (PRO)
       1.718       1.502      -0.216       0.033      -6.532    B|90:CG=CD (PRO)
       1.651       1.524      -0.127       0.020      -6.357    B|90:CA=C (PRO)
       1.684       1.525      -0.159       0.026      -6.102    B|86:CA=C (ASP)
       1.783       1.495      -0.288       0.050      -5.755    B|187:CB=CG (PRO)
       1.442       1.338      -0.104       0.019      -5.481    B|86:C(ASP)=B|87:N(PRO)
       1.752       1.495      -0.257       0.050      -5.144    A|87:CB=CG (PRO)
       1.432       1.338      -0.094       0.019      -4.967    B|215:C(LEU)=B|216:N(PRO)
       1.379       1.460       0.081       0.017       4.790    B|9:CD=NE (ARG)
       1.444       1.336      -0.108       0.023      -4.699    B|214:C(SER)=B|215:N(LEU)
       1.443       1.336      -0.107       0.023      -4.664    A|185:C(THR)=A|186:N(HIS)
       1.719       1.495      -0.224       0.050      -4.487    B|216:CB=CG (PRO)
       1.679       1.506      -0.173       0.039      -4.438    A|187:CB=CG (PRO)
       1.405       1.515       0.110       0.025       4.420    B|9:CG=CD (ARG)
       1.545       1.459      -0.086       0.020      -4.288    B|89:N=CA (GLU)
       1.668       1.506      -0.162       0.039      -4.164    B|19:CB=CG (PRO)
       1.368       1.502       0.134       0.033       4.069    A|87:CG=CD (PRO)
       1.628       1.525      -0.103       0.026      -3.952    B|89:CA=C (GLU)
       1.426       1.336      -0.090       0.023      -3.911    A|187:C(PRO)=A|188:N(VAL)
       1.375       1.502       0.127       0.033       3.859    A|38:CG=CD (PRO)
       1.156       1.229       0.073       0.019       3.839    B|186:C=O (HIS)
       1.432       1.513       0.081       0.021       3.835    A|86:CB=CG (ASP)
       1.422       1.336      -0.086       0.023      -3.720    B|88:C(GLY)=B|89:N(GLU)
       1.267       1.338       0.071       0.019       3.711    A|37:C(ARG)=A|38:N(PRO)
       1.395       1.486       0.091       0.025       3.657    A|283:CE=NZ (LYS)
       1.250       1.500       0.250       0.069       3.620    B|204:CG1=CD1 (ILE)
       1.612       1.535      -0.077       0.022      -3.514    B|89:CA=CB (GLU)
       1.434       1.525       0.091       0.026       3.511    A|85:CA=C (ASN)
       1.615       1.543      -0.072       0.021      -3.443    A|188:CA=CB (VAL)
       1.614       1.543      -0.071       0.021      -3.376    B|188:CA=CB (VAL)
       1.663       1.495      -0.168       0.050      -3.351    A|38:CB=CG (PRO)
       1.401       1.338      -0.063       0.019      -3.336    A|86:C(ASP)=A|87:N(PRO)
       1.284       1.326       0.042       0.013       3.238    B|9:NE=CZ (ARG)
       1.524       1.459      -0.065       0.020      -3.230    B|215:N=CA (LEU)
       1.429       1.474       0.045       0.014       3.222    B|187:CD=N (PRO)
       1.399       1.338      -0.061       0.019      -3.208    B|89:C(GLU)=B|90:N(PRO)
       1.595       1.512      -0.083       0.027      -3.075    A|90:CG=CD (PRO)
       1.398       1.459       0.061       0.020       3.041    A|91:N=CA (SER)
       1.471       1.531       0.060       0.020       3.016    A|38:CA=CB (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      81.153     103.200      22.047       1.500      14.698    B|90:CG=CD=N (PRO)
      98.431     120.100      21.669       2.100      10.319    B|215:CA=C=O (LEU)
     145.730     117.100     -28.630       2.800     -10.225    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     142.302     117.100     -25.202       2.800      -9.001    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     143.267     121.700     -21.567       2.500      -8.627    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     125.594     110.200     -15.394       1.900      -8.102    B|215:CB=CA=C (LEU)
     106.292     121.100      14.808       1.900       7.794    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     101.011     111.700      10.689       1.400       7.635    B|90:CA=N=CD (PRO)
      91.092     111.000      19.908       2.700       7.373    B|218:N=CA=C (GLU)
      94.964     103.300       8.336       1.200       6.947    A|87:N=CA=CB (PRO)
     138.872     121.700     -17.172       2.500      -6.869    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     124.109     110.400     -13.709       2.000      -6.854    B|89:CB=CA=C (GLU)
      93.773     103.200       9.427       1.500       6.285    B|187:CG=CD=N (PRO)
      94.493     111.000      16.507       2.700       6.114    A|186:N=CA=C (HIS)
     103.225     113.600      10.375       1.700       6.103    B|186:CA=CB=CG (HIS)
      94.959     111.000      16.041       2.700       5.941    A|242:N=CA=C (THR)
     107.722     120.600      12.878       2.200       5.854    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      95.246     111.000      15.754       2.700       5.835    A|204:N=CA=C (ILE)
      95.306     111.000      15.694       2.700       5.813    B|204:N=CA=C (ILE)
      97.010     112.100      15.090       2.600       5.804    A|216:N=CA=C (PRO)
     107.943     120.100      12.157       2.100       5.789    B|186:CA=C=O (HIS)
     136.119     121.700     -14.419       2.500      -5.767    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      95.771     111.000      15.229       2.700       5.640    B|222:N=CA=C (PHE)
      96.711     103.300       6.589       1.200       5.490    B|90:N=CA=CB (PRO)
     101.410     113.400      11.990       2.200       5.450    A|89:CA=CB=CG (GLU)
     132.110     117.100     -15.010       2.800      -5.361    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     139.700     127.000     -12.700       2.400      -5.292    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.792     113.400      11.608       2.200       5.277    A|86:CA=CB=CG (ASP)
      85.927     106.500      20.573       3.900       5.275    B|90:CB=CG=CD (PRO)
     134.725     121.700     -13.025       2.500      -5.210    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     109.207     120.100      10.893       2.100       5.187    B|86:CA=C=O (ASP)
     105.809     117.200      11.391       2.200       5.178    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     100.304     114.200      13.896       2.700       5.147    A|13:CB=CG=CD (GLU)
     102.703     117.100      14.397       2.800       5.142    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     101.557     110.600       9.043       1.800       5.024    B|94:N=CA=CB (GLU)
     134.143     121.700     -12.443       2.500      -4.977    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      97.696     111.000      13.304       2.700       4.927    B|185:N=CA=C (THR)
     101.384     111.700      10.316       2.100       4.912    B|90:CB=CA=C (PRO)
     130.801     117.100     -13.701       2.800      -4.893    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     100.502     111.700      11.198       2.300       4.869    A|283:CD=CE=NZ (LYS)
     133.811     121.700     -12.111       2.500      -4.844    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     101.890     110.600       8.710       1.800       4.839    A|218:N=CA=CB (GLU)
     101.981     110.600       8.619       1.800       4.788    A|205:N=CA=CB (GLN)
      98.123     111.000      12.877       2.700       4.769    B|155:N=CA=C (TRP)
     127.665     117.200     -10.465       2.200      -4.757    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     102.216     110.600       8.384       1.800       4.658    B|205:N=CA=CB (GLN)
     133.308     121.700     -11.608       2.500      -4.643    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      96.013     104.800       8.787       1.900       4.625    B|187:CA=CB=CG (PRO)
     133.224     121.700     -11.524       2.500      -4.610    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     133.201     121.700     -11.501       2.500      -4.600    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     101.302     110.400       9.098       2.000       4.549    B|208:N=CA=CB (LEU)
     101.384     110.400       9.016       2.000       4.508    B|20:N=CA=CB (LEU)
     132.923     121.700     -11.223       2.500      -4.489    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     123.088     111.000     -12.088       2.700      -4.477    B|86:N=CA=C (ASP)
     123.053     111.000     -12.053       2.700      -4.464    B|122:N=CA=C (LYS)
      98.449     103.800       5.351       1.200       4.459    A|187:CG=CD=N (PRO)
     100.525     112.100      11.575       2.600       4.452    A|187:N=CA=C (PRO)
      97.852     102.600       4.748       1.100       4.317    A|187:N=CA=CB (PRO)
     132.466     121.700     -10.766       2.500      -4.306    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      99.735     111.000      11.265       2.700       4.172    A|86:N=CA=C (ASP)
     118.563     110.400      -8.163       2.000      -4.081    B|186:CB=CA=C (HIS)
     101.554     112.100      10.546       2.600       4.056    A|90:N=CA=C (PRO)
     128.781     121.100      -7.681       1.900      -4.043    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     100.091     111.000      10.909       2.700       4.041    B|93:N=CA=C (LEU)
     131.776     121.700     -10.076       2.500      -4.031    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     121.779     111.000     -10.779       2.700      -3.992    B|147:N=CA=C (LYS)
     122.455     110.500     -11.955       3.000      -3.985    B|104:CD1=CG=CD2 (LEU)
     121.699     111.000     -10.699       2.700      -3.963    A|147:N=CA=C (LYS)
     131.569     121.700      -9.869       2.500      -3.948    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     131.534     121.700      -9.834       2.500      -3.934    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     100.406     111.000      10.594       2.700       3.924    A|37:N=CA=C (ARG)
     106.242     111.700       5.458       1.400       3.898    A|87:CA=N=CD (PRO)
     102.615     110.400       7.785       2.000       3.892    A|220:CB=CA=C (MET)
     118.374     111.000      -7.374       1.900      -3.881    B|204:CA=CB=CG1 (ILE)
     100.534     111.000      10.466       2.700       3.876    B|215:N=CA=C (LEU)
     131.373     121.700      -9.673       2.500      -3.869    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     102.918     111.400       8.482       2.200       3.856    B|204:CG1=CB=CG2 (ILE)
     131.239     121.700      -9.539       2.500      -3.816    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     131.203     121.700      -9.503       2.500      -3.801    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     124.993     119.300      -5.693       1.500      -3.795    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     121.731     113.400      -8.331       2.200      -3.787    A|234:CA=CB=CG (LYS)
     112.198     120.100       7.902       2.100       3.763    A|86:CA=C=O (ASP)
     131.004     121.700      -9.304       2.500      -3.722    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.995     121.700      -9.295       2.500      -3.718    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     127.508     117.100     -10.408       2.800      -3.717    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     112.309     120.100       7.791       2.100       3.710    A|186:CA=C=O (HIS)
     112.488     120.100       7.612       2.100       3.625    B|218:CA=C=O (GLU)
     106.628     111.700       5.072       1.400       3.623    B|187:CA=N=CD (PRO)
     123.599     115.300      -8.299       2.300      -3.608    B|215:CA=CB=CG (LEU)
     117.121     110.300      -6.821       1.900      -3.590    A|154:N=CA=CB (THR)
     130.539     121.700      -8.839       2.500      -3.536    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     112.840     120.600       7.760       2.200       3.527    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     130.506     121.700      -8.806       2.500      -3.522    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     104.403     111.800       7.397       2.100       3.522    B|9:CG=CD=NE (ARG)
     104.262     110.600       6.338       1.800       3.521    B|121:N=CA=CB (GLN)
     127.466     120.100      -7.366       2.100      -3.508    B|18:CA=C=O (VAL)
     103.496     110.400       6.904       2.000       3.452    A|13:CB=CA=C (GLU)
     130.329     121.700      -8.629       2.500      -3.452    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     130.315     121.700      -8.615       2.500      -3.446    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      99.165     103.300       4.135       1.200       3.446    A|38:N=CA=CB (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.651      90.000      87.349      20.000       4.367    A|81:CA=CB=CG=CD1 (PHE)
       5.836      90.000      84.164      20.000       4.208    B|81:CA=CB=CG=CD1 (PHE)
       9.904      90.000      80.096      20.000       4.005    B|53:CA=CB=CG=CD1 (TRP)
     119.471      60.000     -59.471      15.000      -3.965    B|234:CG=CD=CE=NZ (LYS)
    -120.566    -180.000     -59.434      15.000      -3.962    B|184:CB=CG=CD=NE (ARG)
      10.786      90.000      79.214      20.000       3.961    A|53:CA=CB=CG=CD1 (TRP)
     120.665     180.000      59.335      15.000       3.956    A|223:CB=CG=SD=CE (MET)
     119.052      60.000     -59.052      15.000      -3.937    B|154:N=CA=CB=CG2 (THR)
    -118.886     -60.000      58.886      15.000       3.926    A|58:CA=CB=CG=CD2 (LEU)
     121.946     180.000      58.054      15.000       3.870    B|217:N=CA=CB=CG (GLU)
     121.970     180.000      58.030      15.000       3.869    B|217:CA=CB=CG=CD (GLU)
     122.073     180.000      57.927      15.000       3.862    B|260:CA=CB=CG=SD (MET)
     122.196     180.000      57.804      15.000       3.854    B|57:N=CA=CB=CG2 (ILE)
     117.795      60.000     -57.795      15.000      -3.853    B|122:CG=CD=CE=NZ (LYS)
     122.682     180.000      57.318      15.000       3.821    B|94:CA=CB=CG=CD (GLU)
    -122.820    -180.000     -57.180      15.000      -3.812    A|181:N=CA=CB=CG (GLU)
      -2.825     -60.000     -57.175      15.000      -3.812    B|31:CA=CB=CG=CD2 (LEU)
       2.852      60.000      57.148      15.000       3.810    B|230:CG=CD=CE=NZ (LYS)
     116.869      60.000     -56.869      15.000      -3.791    B|147:CA=CB=CG=CD (LYS)
      14.522      90.000      75.478      20.000       3.774    A|139:CA=CB=CG=CD1 (TYR)
     123.420     180.000      56.580      15.000       3.772    A|283:CG=CD=CE=NZ (LYS)
      14.906      90.000      75.094      20.000       3.755    B|139:CA=CB=CG=CD1 (TYR)
    -123.857    -180.000     -56.143      15.000      -3.743    A|184:CB=CG=CD=NE (ARG)
    -125.416    -180.000     -54.584      15.000      -3.639    A|106:CA=CB=CG=CD (LYS)
    -113.975     -60.000      53.975      15.000       3.598    B|31:N=CA=CB=CG (LEU)
    -126.033    -180.000     -53.967      15.000      -3.598    A|182:CA=CB=CG=CD2 (LEU)
    -160.837     -90.000      70.837      20.000       3.542    A|186:CA=CB=CG=ND1 (HIS)
    -112.781     -60.000      52.781      15.000       3.519    B|209:N=CA=CB=CG (GLU)
     127.257     180.000      52.743      15.000       3.516    A|204:N=CA=CB=CG2 (ILE)
    -127.505    -180.000     -52.495      15.000      -3.500    A|184:N=CA=CB=CG (ARG)
     127.982     180.000      52.018      15.000       3.468    B|111:CA=CB=CG=CD2 (LEU)
     128.015     180.000      51.985      15.000       3.466    A|111:CA=CB=CG=CD2 (LEU)
    -128.341    -180.000     -51.659      15.000      -3.444    B|287:N=CA=CB=SG (CYS)
    -128.468    -180.000     -51.532      15.000      -3.435    B|58:CA=CB=CG=CD2 (LEU)
    -128.960    -180.000     -51.040      15.000      -3.403    B|182:CA=CB=CG=CD2 (LEU)
    -129.111    -180.000     -50.889      15.000      -3.393    A|287:N=CA=CB=SG (CYS)
    -129.158    -180.000     -50.842      15.000      -3.389    B|289:N=CA=CB=CG (LEU)
    -110.785     -60.000      50.785      15.000       3.386    A|209:N=CA=CB=CG (GLU)
    -129.521    -180.000     -50.479      15.000      -3.365    A|289:N=CA=CB=CG (LEU)
    -129.748    -180.000     -50.252      15.000      -3.350    A|234:CA=CB=CG=CD (LYS)
     130.450     180.000      49.550      15.000       3.303    B|289:CA=CB=CG=CD2 (LEU)
    -130.519    -180.000     -49.481      15.000      -3.299    A|12:N=CA=CB=CG (LEU)
    -130.696    -180.000     -49.304      15.000      -3.287    B|242:N=CA=CB=CG2 (THR)
     130.711     180.000      49.289      15.000       3.286    A|289:CA=CB=CG=CD2 (LEU)
    -109.252     -60.000      49.252      15.000       3.283    B|260:CB=CG=SD=CE (MET)
     109.047      60.000     -49.047      15.000      -3.270    B|209:CA=CB=CG=CD (GLU)
    -130.982    -180.000     -49.018      15.000      -3.268    A|60:N=CA=CB=CG (MET)
    -131.084    -180.000     -48.916      15.000      -3.261    A|275:CA=CB=CG=CD (ARG)
    -108.911     -60.000      48.911      15.000       3.261    A|93:CA=CB=CG=CD2 (LEU)
    -108.871     -60.000      48.871      15.000       3.258    A|206:CB=CG=CD=CE (LYS)
     108.545      60.000     -48.545      15.000      -3.236    A|209:CA=CB=CG=CD (GLU)
    -131.944    -180.000     -48.056      15.000      -3.204    B|275:CA=CB=CG=CD (ARG)
    -107.955     -60.000      47.955      15.000       3.197    B|206:CB=CG=CD=CE (LYS)
    -132.064    -180.000     -47.936      15.000      -3.196    B|60:N=CA=CB=CG (MET)
    -107.798     -60.000      47.798      15.000       3.187    A|41:CA=CB=CG=CD2 (LEU)
     132.336     180.000      47.664      15.000       3.178    A|94:CA=CB=CG=CD (GLU)
    -107.442     -60.000      47.442      15.000       3.163    B|12:N=CA=CB=CG (LEU)
     107.367      60.000     -47.367      15.000      -3.158    B|220:CA=CB=CG=SD (MET)
    -107.053     -60.000      47.053      15.000       3.137    B|41:CA=CB=CG=CD2 (LEU)
    -106.753     -60.000      46.753      15.000       3.117    B|181:CA=CB=CG=CD (GLU)
    -106.154     -60.000      46.154      15.000       3.077    B|9:N=CA=CB=CG (ARG)
     105.789      60.000     -45.789      15.000      -3.053    A|147:CA=CB=CG=CD (LYS)
    -134.401    -180.000     -45.599      15.000      -3.040    B|260:N=CA=CB=CG (MET)
    -134.548    -180.000     -45.452      15.000      -3.030    A|186:N=CA=CB=CG (HIS)
     134.846     180.000      45.154      15.000       3.010    A|234:N=CA=CB=CG (LYS)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.065       0.020       3.262    A|86:CG=CB=OD1=OD2 (ASP)
       0.064       0.020       3.188    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
       0.152       0.020       7.592    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.117       0.020       5.871    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.112       0.020       5.624    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.108       0.020       5.384    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.107       0.020       5.347    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.105       0.020       5.265    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.094       0.020       4.707    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.091       0.020       4.560    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.090       0.020       4.510    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.089       0.020       4.452    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.088       0.020       4.383    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.085       0.020       4.242    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.076       0.020       3.784    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.072       0.020       3.605    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.064       0.020       3.216    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.063       0.020       3.154    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.062       0.020       3.088    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.061       0.020       3.059    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.362       3.440       3.078       0.200      15.389    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.995       3.670       2.675       0.200      13.374    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.977       3.520       2.543       0.200      12.717    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.388       3.520       2.132       0.200      10.661    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.576       3.670       2.094       0.200      10.468    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.858       3.670       1.812       0.200       9.058    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.041       3.840       1.799       0.200       8.995    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.724       3.440       1.716       0.200       8.579    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.881       3.440       1.559       0.200       7.793    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.972       3.520       1.548       0.200       7.738    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.897       3.440       1.543       0.200       7.714    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.321       3.840       1.519       0.200       7.596    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.013       3.440       1.427       0.200       7.136    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.264       3.670       1.406       0.200       7.029    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.075       3.440       1.365       0.200       6.823    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.218       3.570       1.352       0.200       6.758    B|18:CA(VAL)=B|19:CD(PRO)
       2.326       3.670       1.344       0.200       6.722    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.323       3.550       1.227       0.200       6.133    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.242       3.440       1.198       0.200       5.991    A|214:O(SER)=A|216:CD(PRO)
       1.638       2.820       1.182       0.200       5.908    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.867       3.040       1.173       0.200       5.866    B|219:O(THR)=B|222:O(PHE)
       2.380       3.540       1.160       0.200       5.799    A|204:CG2(ILE)=A|205:N(GLN)
       2.754       3.880       1.126       0.200       5.631    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.810       3.860       1.050       0.200       5.249    A|215:CD2(LEU)=A|220:CG(MET)
       2.626       3.670       1.044       0.200       5.218    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.007       3.040       1.033       0.200       5.163    B|203:O(GLU)=B|204:O(ILE)
       2.516       3.540       1.024       0.200       5.122    B|204:CG2(ILE)=B|205:N(GLN)
       2.022       3.040       1.018       0.200       5.089    B|214:O(SER)=B|215:O(LEU)
       2.525       3.520       0.995       0.200       4.976    A|187:CD(PRO)=A|188:N(VAL)
       2.293       3.270       0.977       0.200       4.886    A|185:C(THR)=A|186:O(HIS)
       2.463       3.440       0.977       0.200       4.886    B|17:O(GLY)=B|19:CD(PRO)
       2.543       3.520       0.977       0.200       4.883    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.893       3.860       0.967       0.200       4.837    A|201:CG(LYS)=A|220:CE(MET)
       1.783       2.740       0.957       0.200       4.786    B|14:OH(TYR)=B|166:OE2(GLU)
       1.784       2.740       0.956       0.200       4.782    A|14:OH(TYR)=A|166:OE2(GLU)
       2.496       3.440       0.944       0.200       4.720    B|222:O(PHE)=B|223:CB(MET)
       1.882       2.820       0.938       0.200       4.692    A|87:O(PRO)=A|89:N(GLU)
       2.103       3.040       0.937       0.200       4.683    A|241:O(THR)=A|242:O(THR)
       2.109       3.040       0.931       0.200       4.655    A|203:O(GLU)=A|204:O(ILE)
       2.896       3.820       0.924       0.200       4.619    A|215:CD2(LEU)=A|220:SD(MET)
       2.918       3.840       0.922       0.200       4.609    B|86:CB(ASP)=B|90:CD(PRO)
       2.918       3.840       0.922       0.200       4.608    A|10:CD(PRO)=A|11:CD(PRO)
       2.550       3.470       0.920       0.200       4.602    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.453       3.370       0.917       0.200       4.583    A|89:C=CG (GLU)
       2.939       3.840       0.901       0.200       4.505    B|19:CG(PRO)=B|170:CA(GLY)
       2.620       3.520       0.900       0.200       4.499    B|184:CG=NH1 (ARG)
       2.141       3.040       0.899       0.200       4.494    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.628       3.520       0.892       0.200       4.460    A|217:CG(GLU)=A|218:N(GLU)
       2.551       3.440       0.889       0.200       4.443    B|7:O(THR)=B|11:CD(PRO)
       2.156       3.040       0.884       0.200       4.421    A|242:O(THR)=A|243:O(VAL)
       2.598       3.470       0.872       0.200       4.360    B|218:O(GLU)=B|219:CB(THR)
       2.569       3.440       0.871       0.200       4.355    A|13:OE1(GLU)=A|22:CD(LYS)
       2.990       3.860       0.870       0.200       4.348    A|187:CD(PRO)=A|188:CG2(VAL)
       2.174       3.040       0.866       0.200       4.329    B|92:O(GLY)=B|93:O(LEU)
       2.655       3.520       0.865       0.200       4.326    A|9:N(ARG)=A|10:CD(PRO)
       2.601       3.460       0.859       0.200       4.296    A|57:O=CG2 (ILE)
       2.184       3.040       0.856       0.200       4.281    A|86:O(ASP)=A|87:O(PRO)
       2.985       3.840       0.855       0.200       4.273    B|89:CG(GLU)=B|90:CD(PRO)
       2.700       3.550       0.850       0.200       4.248    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       3.001       3.840       0.839       0.200       4.197    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.363       3.190       0.827       0.200       4.135    A|186:O(HIS)=A|187:CD(PRO)
       2.223       3.040       0.817       0.200       4.086    B|182:O(LEU)=B|185:O(THR)
       2.885       3.700       0.815       0.200       4.073    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.783       3.590       0.807       0.200       4.035    A|111:CA=CD1 (LEU)
       2.466       3.270       0.804       0.200       4.019    A|85:O(ASN)=A|86:CG(ASP)
       2.643       3.440       0.797       0.200       3.987    B|13:OE2(GLU)=B|22:CE(LYS)
       2.423       3.220       0.797       0.200       3.986    A|86:CA=OD1 (ASP)
       2.645       3.440       0.795       0.200       3.977    A|93:O(LEU)=A|94:CB(GLU)
       2.479       3.270       0.791       0.200       3.957    B|93:O(LEU)=B|94:C(GLU)
       2.800       3.590       0.790       0.200       3.950    B|111:CA=CD1 (LEU)
       2.881       3.670       0.789       0.200       3.945    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       3.052       3.840       0.788       0.200       3.938    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.736       3.520       0.784       0.200       3.922    B|146:CG(GLU)=B|149:ND1(HIS)
       3.057       3.840       0.783       0.200       3.915    B|13:CG(GLU)=B|22:CD(LYS)
       2.492       3.270       0.778       0.200       3.890    A|86:C(ASP)=A|87:O(PRO)
       2.143       2.920       0.777       0.200       3.887    B|218:N=O (GLU)
       2.493       3.270       0.777       0.200       3.886    B|214:C(SER)=B|215:O(LEU)
       2.265       3.040       0.775       0.200       3.877    A|216:O(PRO)=A|217:O(GLU)
       2.265       3.040       0.775       0.200       3.875    B|216:O(PRO)=B|218:O(GLU)
       3.076       3.840       0.764       0.200       3.822    A|10:CG(PRO)=A|11:CD(PRO)
       2.938       3.700       0.762       0.200       3.812    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.608       3.370       0.762       0.200       3.808    A|187:C=CD (PRO)
       2.817       3.570       0.753       0.200       3.766    A|37:CA(ARG)=A|38:CD(PRO)
       2.843       3.590       0.747       0.200       3.734    B|31:CA=CD2 (LEU)
       2.775       3.520       0.745       0.200       3.726    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       3.147       3.890       0.743       0.200       3.716    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.698       3.440       0.742       0.200       3.712    B|207:O(ILE)=B|210:CB(PHE)
       2.560       3.300       0.740       0.200       3.701    A|242:CB(THR)=A|243:N(VAL)
       2.703       3.440       0.737       0.200       3.684    A|13:OE1(GLU)=A|22:CE(LYS)
       2.737       3.470       0.733       0.200       3.667    A|87:O(PRO)=A|89:CA(GLU)
       2.190       2.920       0.730       0.200       3.650    A|186:N=O (HIS)
       3.153       3.880       0.727       0.200       3.636    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.613       3.340       0.727       0.200       3.636    B|222:O=CD2 (PHE)
       2.544       3.270       0.726       0.200       3.632    B|203:C(GLU)=B|204:O(ILE)
       2.714       3.440       0.726       0.200       3.632    B|117:O(THR)=B|121:CB(GLN)
       2.850       3.570       0.720       0.200       3.598    A|100:CA(PRO)=A|101:CD(PRO)
       2.722       3.440       0.718       0.200       3.588    B|187:O=CD (PRO)
       2.858       3.570       0.712       0.200       3.560    B|100:CA(PRO)=B|101:CD(PRO)
       2.749       3.460       0.711       0.200       3.556    B|57:O=CG2 (ILE)
       2.570       3.270       0.700       0.200       3.501    A|185:O(THR)=A|186:C(HIS)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             5.98                B|178:O (GLU)        
             5.14                B|178:CB (GLU)       
             4.93                B|207:C (ILE)        
             4.90                B|207:CG1 (ILE)      
             4.58                A|183:CB (SER)       
             4.13                B|99:OG1 (THR)       
             4.09                A|99:OG1 (THR)       
             4.08                A|183:OG (SER)       
             3.88                B|156:N (ASP)        
             3.82                A|252:CD1 (ILE)      
             3.77                A|156:N (ASP)        
             3.77                B|252:CD1 (ILE)      
             3.74                A|272:O (GLN)        
             3.73                B|272:O (GLN)        
             3.58                B|207:CD1 (ILE)      
             3.43                B|207:CA (ILE)       
             3.28                A|183:CA (SER)       
             3.23                B|207:CB (ILE)       
             3.21                B|207:N (ILE)        
             3.18                B|207:CG2 (ILE)      
             3.08                A|8:O (SER)          
             3.04                A|147:CG (LYS)       
             3.04                B|8:O (SER)          
             3.04                A|92:CA (GLY)        
             3.02                B|147:CG (LYS)       
             3.01                B|92:CA (GLY)        
 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
            98.87                B|35:CG (GLN)        
            98.87                A|35:CG (GLN)        
            94.70                B|154:CG2 (THR)      
            94.70                A|154:CG2 (THR)      
            91.65                A|154:OG1 (THR)      
            91.65                B|154:OG1 (THR)      
            91.15                B|177:NE2 (GLN)      
            91.15                A|177:NE2 (GLN)      
            89.52                A|177:OE1 (GLN)      
            89.52                B|177:OE1 (GLN)      
            88.86                B|104:CD2 (LEU)      
            88.86                A|104:CD2 (LEU)      
            88.48                A|35:OE1 (GLN)       
            88.48                B|35:OE1 (GLN)       
            87.87                B|26:OE2 (GLU)       
            87.87                A|26:OE2 (GLU)       
            87.71                A|234:CG (LYS)       
            87.71                B|234:CG (LYS)       
            86.87                B|104:CD1 (LEU)      
            86.87                A|104:CD1 (LEU)      
            86.41                A|22:CG (LYS)        
            86.41                B|22:CG (LYS)        
            86.10                A|260:CG (MET)       
            86.10                B|260:CG (MET)       
            82.63                B|234:CD (LYS)       
            82.63                A|234:CD (LYS)       
            81.51                A|181:OE1 (GLU)      
            81.51                B|181:OE1 (GLU)      
            81.05                B|22:CE (LYS)        
            81.05                A|22:CE (LYS)        
            79.63                A|181:CD (GLU)       
            79.63                B|181:CD (GLU)       
            79.26                A|283:NZ (LYS)       
            79.26                B|283:NZ (LYS)       
            78.71                B|260:CE (MET)       
            78.71                A|260:CE (MET)       
            77.69                B|63:OE1 (GLN)       
            77.69                A|63:OE1 (GLN)       
            77.23                B|26:OE1 (GLU)       
            77.23                A|26:OE1 (GLU)       
            75.71                A|7:O (THR)          
            73.38                B|234:NZ (LYS)       
            73.38                A|234:NZ (LYS)       
            72.53                A|35:NE2 (GLN)       
            72.53                B|35:NE2 (GLN)       
            71.06                B|207:O (ILE)        
            69.65                B|178:OE2 (GLU)      
            67.99                B|23:OH (TYR)        
            67.99                A|23:OH (TYR)        
            66.18                A|183:O (SER)        
            66.18                B|178:OE1 (GLU)      
            65.64                B|178:CD (GLU)       
            64.82                A|234:CE (LYS)       
            64.82                B|234:CE (LYS)       
            63.31                A|22:NZ (LYS)        
            63.31                B|22:NZ (LYS)        
            63.26                A|63:NE2 (GLN)       
            63.26                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.000
       113.9     A|90:CG(PRO)        
        76.4     A|89:OE2(GLU)       
        65.6     A|38:CB(PRO)        
        62.2     B|9:NH2(ARG)        
        61.8     A|89:CD(GLU)        
        49.1     A|90:CB(PRO)        
        40.5     A|90:CD(PRO)        
        39.9     A|89:CG(GLU)        
        37.2     B|90:CD(PRO)        
        29.8     B|9:CZ(ARG)         
        29.3     A|38:CG(PRO)        
        27.5     B|90:N(PRO)         
        25.1     B|215:C(LEU)        
        25.0     A|87:CG(PRO)        
        24.9     B|215:CA(LEU)       
        22.7     B|19:CD(PRO)        
        22.6     B|90:CG(PRO)        
        22.2     A|187:CD(PRO)       
        21.5     B|186:C(HIS)        
        21.1     B|186:CA(HIS)       
        20.7     A|86:CG(ASP)        
        20.4     B|187:N(PRO)        
        19.7     A|89:OE1(GLU)       
        19.3     B|215:O(LEU)        
        18.5     A|186:C(HIS)        
        18.0     B|18:CA(VAL)        
        17.6     B|90:CA(PRO)        
        17.5     A|186:O(HIS)        
        17.3     B|9:NH1(ARG)        
        17.2     A|10:CD(PRO)        
        17.1     A|38:CA(PRO)        
        17.0     A|87:O(PRO)         
        16.2     A|86:OD1(ASP)       
        16.1     B|222:O(PHE)        
        16.1     A|187:N(PRO)        
        15.6     A|90:CA(PRO)        
        14.1     B|186:O(HIS)        
        13.7     B|218:O(GLU)        
        13.6     B|89:CA(GLU)        
        13.5     B|187:CD(PRO)       
        13.4     A|205:N(GLN)        
        13.3     B|89:C(GLU)         
        13.3     A|86:CA(ASP)        
        13.2     A|90:C(PRO)         
        13.2     B|86:CA(ASP)        
        13.0     A|86:N(ASP)         
        12.8     B|86:C(ASP)         
        12.5     A|215:CD2(LEU)      
        12.4     B|93:O(LEU)         
        12.4     A|216:CD(PRO)       
        12.4     A|242:O(THR)        
        12.3     A|87:CB(PRO)        
        12.3     B|216:N(PRO)        
        12.1     A|217:O(GLU)        
        12.0     A|204:O(ILE)        
        11.9     B|205:N(GLN)        
        11.7     B|204:O(ILE)        
        11.5     A|187:CA(PRO)       
        11.4     A|204:CG2(ILE)      
        11.3     A|85:C(ASN)         
        10.9     A|86:O(ASP)         
        10.8     A|90:O(PRO)         
        10.8     A|11:CD(PRO)        
        10.6     B|13:OE2(GLU)       
        10.6     A|188:N(VAL)        
        10.6     A|89:CA(GLU)        
        10.5     A|204:C(ILE)        
        10.4     B|122:N(LYS)        
        10.2     A|205:CA(GLN)       
        10.2     B|204:C(ILE)        
        10.1     B|22:NZ(LYS)        
        10.0     A|186:CA(HIS)       
        10.0     A|89:CB(GLU)        
         9.9     A|86:C(ASP)         
         9.9     B|122:CA(LYS)       
         9.8     A|38:CD(PRO)        
         9.7     B|18:C(VAL)         
         9.7     A|185:C(THR)        
         9.7     B|218:N(GLU)        
         9.7     B|10:CD(PRO)        
         9.7     A|187:C(PRO)        
         9.5     B|187:CA(PRO)       
         9.4     A|87:CA(PRO)        
         9.3     B|90:C(PRO)         
         9.2     A|242:C(THR)        
         9.1     A|89:N(GLU)         
         9.1     B|215:CB(LEU)       
         8.9     B|185:C(THR)        
         8.8     B|219:O(THR)        
         8.7     B|9:CD(ARG)         
         8.7     B|19:CG(PRO)        
         8.7     B|187:CG(PRO)       
         8.6     B|121:C(GLN)        
         8.5     A|90:N(PRO)         
         8.5     B|218:CA(GLU)       
         8.5     A|13:OE1(GLU)       
         8.5     B|121:CA(GLN)       
         8.4     A|186:N(HIS)        
         8.4     A|85:O(ASN)         
         8.4     A|216:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
