 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0129       0.659      4095.70       0.868
     ANGL bond angles (degs)        6406       2.000        1.56       0.975     12171.20       1.900
     TORS split-harmonic tors       1049       0.000       23.58       1.506         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.58                  3271.80       3.119
     TRIG.onal planes (angs)         110       2.000      0.0143       0.713       111.90       1.017
     PLAN general plane (angs)       666       5.000      0.0212       1.060      3744.81       5.623
     BCORrelations (angs*2)         4718      20.000       1.557       0.266      6658.90       1.411
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5296       4.000                             42165.28
     CHIRAL (gelly semiharmon)       584       5.000                                27.21
     SIM similarity restraint for NCS and/or TARGET                               7843.22
     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                           4.12 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         5 bond lengths. Worst is     7.9 sigs     1.89 Angs B|187:CB=CG (PRO)
 WARNING:        21 bond angles.  Worst is     8.3 sigs   142.39 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     6.3 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        17 idealD contacts. Worst    10.5 sigs     1.33 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0129         1.560  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.889       1.495      -0.394       0.050      -7.883    B|187:CB=CG (PRO)
       1.796       1.495      -0.301       0.050      -6.029    A|87:CB=CG (PRO)
       1.451       1.338      -0.113       0.019      -5.941    B|89:C(GLU)=B|90:N(PRO)
       1.673       1.525      -0.148       0.026      -5.686    B|89:CA=C (GLU)
       1.746       1.495      -0.251       0.050      -5.016    B|90:CB=CG (PRO)
       1.393       1.515       0.122       0.025       4.874    B|9:CG=CD (ARG)
       1.358       1.502       0.144       0.033       4.352    A|38:CG=CD (PRO)
       1.388       1.460       0.072       0.017       4.208    B|9:CD=NE (ARG)
       1.409       1.521       0.112       0.027       4.163    B|9:CB=CG (ARG)
       1.630       1.525      -0.105       0.026      -4.051    B|215:CA=C (LEU)
       1.446       1.535       0.089       0.022       4.029    B|9:CA=CB (ARG)
       1.463       1.533       0.070       0.018       3.909    A|90:CA=CB (PRO)
       1.381       1.459       0.078       0.020       3.898    A|91:N=CA (SER)
       1.603       1.531      -0.072       0.020      -3.606    B|90:CA=CB (PRO)
       1.615       1.533      -0.082       0.023      -3.578    B|215:CA=CB (LEU)
       1.404       1.338      -0.066       0.019      -3.466    B|215:C(LEU)=B|216:N(PRO)
       1.412       1.336      -0.076       0.023      -3.307    A|185:C(THR)=A|186:N(HIS)
       1.261       1.336       0.075       0.023       3.276    A|90:C(PRO)=A|91:N(SER)
       1.461       1.524       0.063       0.020       3.171    A|90:CA=C (PRO)
       1.280       1.338       0.058       0.019       3.078    A|37:C(ARG)=A|38:N(PRO)
       1.605       1.525      -0.080       0.026      -3.064    A|7:CA=C (THR)
       1.607       1.543      -0.064       0.021      -3.046    A|188:CA=CB (VAL)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     142.386     121.700     -20.686       2.500      -8.274    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     124.091     110.200     -13.891       1.900      -7.311    B|215:CB=CA=C (LEU)
      93.166     111.000      17.834       2.700       6.605    B|218:N=CA=C (GLU)
     135.446     117.100     -18.346       2.800      -6.552    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     135.290     117.100     -18.190       2.800      -6.496    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     106.523     120.600      14.077       2.200       6.399    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.958     111.700       8.742       1.400       6.245    B|90:CA=N=CD (PRO)
     137.251     121.700     -15.551       2.500      -6.220    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     109.518     121.100      11.582       1.900       6.096    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     100.558     113.400      12.842       2.200       5.837    A|86:CA=CB=CG (ASP)
     100.582     113.400      12.818       2.200       5.826    B|9:CA=CB=CG (ARG)
     140.040     127.000     -13.040       2.400      -5.434    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     132.140     117.100     -15.040       2.800      -5.372    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      93.810     104.000      10.190       1.900       5.363    A|90:CA=CB=CG (PRO)
     100.786     111.800      11.014       2.100       5.245    B|9:CG=CD=NE (ARG)
     120.838     110.400     -10.438       2.000      -5.219    B|89:CB=CA=C (GLU)
      98.046     111.600      13.554       2.600       5.213    B|9:CB=CG=CD (ARG)
      96.926     111.000      14.074       2.700       5.212    A|186:N=CA=C (HIS)
     101.225     110.600       9.375       1.800       5.208    B|94:N=CA=CB (GLU)
      97.018     111.000      13.982       2.700       5.178    B|185:N=CA=C (THR)
      97.044     111.000      13.956       2.700       5.169    B|222:N=CA=C (PHE)
     111.828     121.100       9.272       1.900       4.880    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     133.763     121.700     -12.063       2.500      -4.825    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      98.042     111.000      12.958       2.700       4.799    B|204:N=CA=C (ILE)
      98.068     111.000      12.932       2.700       4.790    A|242:N=CA=C (THR)
      98.185     111.000      12.815       2.700       4.746    A|86:N=CA=C (ASP)
      88.000     106.500      18.500       3.900       4.744    B|90:CB=CG=CD (PRO)
      98.278     111.000      12.722       2.700       4.712    A|204:N=CA=C (ILE)
     133.415     121.700     -11.715       2.500      -4.686    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     112.251     121.100       8.849       1.900       4.657    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.443     111.000      12.557       2.700       4.651    B|155:N=CA=C (TRP)
     123.509     111.000     -12.509       2.700      -4.633    B|122:N=CA=C (LYS)
     133.230     121.700     -11.530       2.500      -4.612    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     100.116     112.100      11.984       2.600       4.609    A|90:N=CA=C (PRO)
     133.187     121.700     -11.487       2.500      -4.595    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     102.335     110.600       8.265       1.800       4.591    B|205:N=CA=CB (GLN)
     100.222     112.100      11.878       2.600       4.569    A|216:N=CA=C (PRO)
     123.287     111.000     -12.287       2.700      -4.551    B|86:N=CA=C (ASP)
     102.435     110.600       8.165       1.800       4.536    A|205:N=CA=CB (GLN)
     129.556     117.100     -12.456       2.800      -4.449    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     107.453     117.200       9.747       2.200       4.431    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     132.770     121.700     -11.070       2.500      -4.428    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     102.269     114.200      11.931       2.700       4.419    A|13:CB=CG=CD (GLU)
     125.458     115.300     -10.158       2.300      -4.417    B|215:CA=CB=CG (LEU)
     132.680     121.700     -10.980       2.500      -4.392    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     110.959     120.100       9.141       2.100       4.353    B|215:CA=C=O (LEU)
     123.529     110.500     -13.029       3.000      -4.343    B|104:CD1=CG=CD2 (LEU)
     132.243     121.700     -10.543       2.500      -4.217    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
      98.257     103.300       5.043       1.200       4.202    A|38:N=CA=CB (PRO)
     103.147     110.600       7.453       1.800       4.140    A|218:N=CA=CB (GLU)
     102.174     110.400       8.226       2.000       4.113    B|208:N=CA=CB (LEU)
      99.940     111.000      11.060       2.700       4.096    A|37:N=CA=C (ARG)
     122.545     111.600     -10.945       2.700      -4.054    B|185:CB=CA=C (THR)
     125.168     119.300      -5.868       1.500      -3.912    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      98.622     103.300       4.678       1.200       3.898    B|187:N=CA=CB (PRO)
      98.656     103.300       4.644       1.200       3.870    B|90:N=CA=CB (PRO)
      98.358     102.600       4.242       1.100       3.857    A|187:N=CA=CB (PRO)
     131.319     121.700      -9.619       2.500      -3.848    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     131.247     121.700      -9.547       2.500      -3.819    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.197     121.700      -9.497       2.500      -3.799    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     128.250     121.100      -7.150       1.900      -3.763    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
      99.284     103.800       4.516       1.200       3.763    A|90:CG=CD=N (PRO)
     130.971     121.700      -9.271       2.500      -3.709    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.009     111.000     -10.009       2.700      -3.707    B|147:N=CA=C (LYS)
     120.995     111.000      -9.995       2.700      -3.702    A|147:N=CA=C (LYS)
     127.461     117.100     -10.361       2.800      -3.700    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     130.943     121.700      -9.243       2.500      -3.697    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.087     111.000       9.913       2.700       3.671    B|93:N=CA=C (LEU)
     125.217     117.200      -8.017       2.200      -3.644    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     130.776     121.700      -9.076       2.500      -3.631    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     102.674     112.100       9.426       2.600       3.625    A|187:N=CA=C (PRO)
     121.001     111.600      -9.401       2.600      -3.616    B|22:CB=CG=CD (LYS)
     117.082     110.600      -6.482       1.800      -3.601    A|9:N=CA=CB (ARG)
     121.273     113.400      -7.873       2.200      -3.579    B|120:CA=CB=CG (ASP)
     101.409     111.000       9.591       2.700       3.552    B|37:N=CA=C (ARG)
     105.643     113.400       7.757       2.200       3.526    A|89:CA=CB=CG (GLU)
     130.482     121.700      -8.782       2.500      -3.513    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.433     121.700      -8.733       2.500      -3.493    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.431     121.700      -8.731       2.500      -3.493    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     107.327     117.100       9.773       2.800       3.490    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     103.334     112.000       8.666       2.500       3.467    A|90:CB=CA=C (PRO)
     103.470     110.400       6.930       2.000       3.465    A|13:CB=CA=C (GLU)
     120.987     113.400      -7.587       2.200      -3.449    A|234:CA=CB=CG (LYS)
     112.865     120.100       7.235       2.100       3.445    B|186:CA=C=O (HIS)
     130.303     121.700      -8.603       2.500      -3.441    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     107.772     113.600       5.828       1.700       3.428    B|186:CA=CB=CG (HIS)
     104.429     110.600       6.171       1.800       3.428    B|121:N=CA=CB (GLN)
     104.536     111.700       7.164       2.100       3.412    B|90:CB=CA=C (PRO)
     130.129     121.700      -8.429       2.500      -3.371    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     116.684     110.300      -6.384       1.900      -3.360    A|154:N=CA=CB (THR)
     130.041     121.700      -8.341       2.500      -3.337    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     103.751     110.400       6.649       2.000       3.325    B|20:N=CA=CB (LEU)
     104.094     111.400       7.306       2.200       3.321    B|204:CG1=CB=CG2 (ILE)
     103.858     110.400       6.542       2.000       3.271    A|220:CB=CA=C (MET)
     103.613     112.100       8.487       2.600       3.264    B|187:N=CA=C (PRO)
     129.773     121.700      -8.073       2.500      -3.229    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
      93.999     106.500      12.501       3.900       3.205    B|187:CB=CG=CD (PRO)
     102.372     111.000       8.628       2.700       3.196    A|93:N=CA=C (LEU)
     105.762     114.200       8.438       2.700       3.125    B|94:CB=CG=CD (GLU)
     129.501     121.700      -7.801       2.500      -3.120    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.954      90.000      86.046      20.000       4.302    A|81:CA=CB=CG=CD1 (PHE)
       5.379      90.000      84.621      20.000       4.231    B|81:CA=CB=CG=CD1 (PHE)
    -119.822     -60.000      59.822      15.000       3.988    A|184:CB=CG=CD=NE (ARG)
    -120.237    -180.000     -59.763      15.000      -3.984    B|184:CB=CG=CD=NE (ARG)
    -120.273    -180.000     -59.727      15.000      -3.982    A|58:CA=CB=CG=CD2 (LEU)
      10.685      90.000      79.315      20.000       3.966    B|53:CA=CB=CG=CD1 (TRP)
    -121.024    -180.000     -58.976      15.000      -3.932    A|181:N=CA=CB=CG (GLU)
     121.197     180.000      58.803      15.000       3.920    B|154:N=CA=CB=CG2 (THR)
      11.840      90.000      78.160      20.000       3.908    A|53:CA=CB=CG=CD1 (TRP)
     121.798     180.000      58.202      15.000       3.880    B|260:CA=CB=CG=SD (MET)
     121.998     180.000      58.002      15.000       3.867    B|57:N=CA=CB=CG2 (ILE)
      14.124      90.000      75.876      20.000       3.794    A|139:CA=CB=CG=CD1 (TYR)
      14.732      90.000      75.268      20.000       3.763    B|139:CA=CB=CG=CD1 (TYR)
    -125.183    -180.000     -54.817      15.000      -3.654    A|106:CA=CB=CG=CD (LYS)
     114.745      60.000     -54.745      15.000      -3.650    B|217:N=CA=CB=CG (GLU)
       6.103      60.000      53.897      15.000       3.593    B|230:CG=CD=CE=NZ (LYS)
     126.505     180.000      53.495      15.000       3.566    A|111:CA=CB=CG=CD2 (LEU)
     126.774     180.000      53.226      15.000       3.548    B|94:CA=CB=CG=CD (GLU)
     126.801     180.000      53.199      15.000       3.547    B|217:CA=CB=CG=CD (GLU)
    -126.939    -180.000     -53.061      15.000      -3.537    B|287:N=CA=CB=SG (CYS)
     112.839      60.000     -52.839      15.000      -3.523    B|234:CG=CD=CE=NZ (LYS)
     127.358     180.000      52.642      15.000       3.509    A|204:N=CA=CB=CG2 (ILE)
     112.562      60.000     -52.562      15.000      -3.504    A|223:CB=CG=SD=CE (MET)
     112.547      60.000     -52.547      15.000      -3.503    B|122:CG=CD=CE=NZ (LYS)
    -159.890     -90.000      69.890      20.000       3.495    A|186:CA=CB=CG=ND1 (HIS)
      -7.660     -60.000     -52.340      15.000      -3.489    B|31:CA=CB=CG=CD2 (LEU)
    -112.243     -60.000      52.243      15.000       3.483    B|31:N=CA=CB=CG (LEU)
    -128.047    -180.000     -51.953      15.000      -3.464    A|182:CA=CB=CG=CD2 (LEU)
     128.165     180.000      51.835      15.000       3.456    B|111:CA=CB=CG=CD2 (LEU)
     128.175     180.000      51.825      15.000       3.455    A|289:CA=CB=CG=CD2 (LEU)
    -111.601     -60.000      51.601      15.000       3.440    A|93:CA=CB=CG=CD2 (LEU)
    -128.452    -180.000     -51.548      15.000      -3.437    A|287:N=CA=CB=SG (CYS)
     111.239      60.000     -51.239      15.000      -3.416    B|220:CA=CB=CG=SD (MET)
    -128.767    -180.000     -51.233      15.000      -3.416    B|182:CA=CB=CG=CD2 (LEU)
     129.030     180.000      50.970      15.000       3.398    B|289:CA=CB=CG=CD2 (LEU)
    -129.159    -180.000     -50.841      15.000      -3.389    A|289:N=CA=CB=CG (LEU)
    -129.321    -180.000     -50.679      15.000      -3.379    B|289:N=CA=CB=CG (LEU)
    -110.295     -60.000      50.295      15.000       3.353    B|209:N=CA=CB=CG (GLU)
    -130.028    -180.000     -49.972      15.000      -3.331    B|58:CA=CB=CG=CD2 (LEU)
    -109.625     -60.000      49.625      15.000       3.308    A|209:N=CA=CB=CG (GLU)
    -130.591    -180.000     -49.409      15.000      -3.294    A|60:N=CA=CB=CG (MET)
    -130.762    -180.000     -49.238      15.000      -3.283    B|242:N=CA=CB=CG2 (THR)
    -108.885     -60.000      48.885      15.000       3.259    B|12:N=CA=CB=CG (LEU)
     108.813      60.000     -48.813      15.000      -3.254    B|209:CA=CB=CG=CD (GLU)
    -131.214    -180.000     -48.786      15.000      -3.252    B|275:CA=CB=CG=CD (ARG)
    -108.778     -60.000      48.778      15.000       3.252    A|206:CB=CG=CD=CE (LYS)
    -131.396    -180.000     -48.604      15.000      -3.240    A|223:N=CA=CB=CG (MET)
     131.414     180.000      48.586      15.000       3.239    A|283:CG=CD=CE=NZ (LYS)
    -108.557     -60.000      48.557      15.000       3.237    B|9:N=CA=CB=CG (ARG)
    -108.245     -60.000      48.245      15.000       3.216    A|220:N=CA=CB=CG (MET)
    -131.849    -180.000     -48.151      15.000      -3.210    A|275:CA=CB=CG=CD (ARG)
     108.100      60.000     -48.100      15.000      -3.207    A|209:CA=CB=CG=CD (GLU)
    -131.903    -180.000     -48.097      15.000      -3.206    B|60:N=CA=CB=CG (MET)
     108.094      60.000     -48.094      15.000      -3.206    B|147:CA=CB=CG=CD (LYS)
    -132.077    -180.000     -47.923      15.000      -3.195    A|184:N=CA=CB=CG (ARG)
    -107.662     -60.000      47.662      15.000       3.177    B|206:CB=CG=CD=CE (LYS)
    -132.581    -180.000     -47.419      15.000      -3.161    A|12:N=CA=CB=CG (LEU)
    -107.101     -60.000      47.101      15.000       3.140    B|41:CA=CB=CG=CD2 (LEU)
    -132.954    -180.000     -47.046      15.000      -3.136    A|234:CA=CB=CG=CD (LYS)
     132.973     180.000      47.027      15.000       3.135    A|94:CA=CB=CG=CD (GLU)
    -106.807     -60.000      46.807      15.000       3.120    B|181:CA=CB=CG=CD (GLU)
    -106.529     -60.000      46.529      15.000       3.102    A|41:CA=CB=CG=CD2 (LEU)
     106.207      60.000     -46.207      15.000      -3.080    A|147:CA=CB=CG=CD (LYS)
     134.050     180.000      45.950      15.000       3.063    A|234:N=CA=CB=CG (LYS)
    -105.607     -60.000      45.607      15.000       3.040    B|260:CB=CG=SD=CE (MET)
    -105.435     -60.000      45.435      15.000       3.029    B|181:N=CA=CB=CG (GLU)
      14.596      60.000      45.404      15.000       3.027    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
       0.069       0.020       3.449    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
       0.126       0.020       6.307    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.094       0.020       4.721    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.092       0.020       4.595    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.090       0.020       4.486    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.088       0.020       4.419    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.085       0.020       4.233    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.074       0.020       3.718    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.070       0.020       3.490    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.068       0.020       3.414    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.066       0.020       3.277    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.066       0.020       3.275    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.062       0.020       3.086    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.060       0.020       3.004    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
       1.334       3.440       2.106       0.200      10.531    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.450       3.520       2.070       0.200      10.350    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.978       3.670       1.692       0.200       8.460    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.915       3.520       1.605       0.200       8.023    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.097       3.670       1.573       0.200       7.867    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.424       3.670       1.246       0.200       6.228    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.634       3.840       1.206       0.200       6.028    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.278       3.440       1.162       0.200       5.808    A|90:O=CG (PRO)
       2.710       3.840       1.130       0.200       5.648    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.911       3.040       1.129       0.200       5.643    B|214:O(SER)=B|215:O(LEU)
       2.406       3.520       1.114       0.200       5.568    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.458       3.570       1.112       0.200       5.560    B|18:CA(VAL)=B|19:CD(PRO)
       2.776       3.880       1.104       0.200       5.522    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.940       3.040       1.100       0.200       5.498    B|219:O(THR)=B|222:O(PHE)
       2.397       3.440       1.043       0.200       5.217    A|214:O(SER)=A|216:CD(PRO)
       2.509       3.540       1.031       0.200       5.153    A|204:CG2(ILE)=A|205:N(GLN)
       2.415       3.440       1.025       0.200       5.125    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.207       3.190       0.983       0.200       4.915    A|186:O(HIS)=A|187:CD(PRO)
       2.404       3.370       0.966       0.200       4.831    A|90:C=CG (PRO)
       2.895       3.860       0.965       0.200       4.824    A|201:CG(LYS)=A|220:CE(MET)
       2.876       3.840       0.964       0.200       4.822    B|19:CG(PRO)=B|170:CA(GLY)
       2.482       3.440       0.958       0.200       4.791    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.484       3.440       0.956       0.200       4.780    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.503       3.440       0.937       0.200       4.687    B|222:O(PHE)=B|223:CB(MET)
       2.540       3.470       0.930       0.200       4.649    B|218:O(GLU)=B|219:CB(THR)
       2.532       3.440       0.908       0.200       4.542    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.641       3.540       0.899       0.200       4.495    B|204:CG2(ILE)=B|205:N(GLN)
       1.939       2.820       0.881       0.200       4.403    A|87:O(PRO)=A|89:N(GLU)
       2.640       3.520       0.880       0.200       4.399    A|187:CD(PRO)=A|188:N(VAL)
       2.661       3.520       0.859       0.200       4.296    B|184:CG=NH1 (ARG)
       2.184       3.040       0.856       0.200       4.280    A|86:O(ASP)=A|87:O(PRO)
       2.993       3.840       0.847       0.200       4.233    B|86:CB(ASP)=B|90:CD(PRO)
       2.428       3.270       0.842       0.200       4.209    A|185:C(THR)=A|186:O(HIS)
       2.716       3.550       0.834       0.200       4.172    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       3.033       3.860       0.827       0.200       4.136    A|215:CD2(LEU)=A|220:CG(MET)
       2.218       3.040       0.822       0.200       4.110    B|203:O(GLU)=B|204:O(ILE)
       1.921       2.740       0.819       0.200       4.097    A|14:OH(TYR)=A|166:OE2(GLU)
       1.923       2.740       0.817       0.200       4.083    B|14:OH(TYR)=B|166:OE2(GLU)
       2.857       3.670       0.813       0.200       4.067    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.859       3.670       0.811       0.200       4.056    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       3.072       3.880       0.808       0.200       4.041    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.054       3.860       0.806       0.200       4.028    A|187:CD(PRO)=A|188:CG2(VAL)
       2.473       3.270       0.797       0.200       3.984    A|86:O(ASP)=A|87:C(PRO)
       2.644       3.440       0.796       0.200       3.981    A|93:O(LEU)=A|94:CB(GLU)
       3.046       3.840       0.794       0.200       3.970    A|10:CD(PRO)=A|11:CD(PRO)
       2.734       3.520       0.786       0.200       3.928    A|9:N(ARG)=A|10:CD(PRO)
       2.257       3.040       0.783       0.200       3.913    A|242:O(THR)=A|243:O(VAL)
       2.262       3.040       0.778       0.200       3.890    A|216:O(PRO)=A|217:O(GLU)
       2.594       3.370       0.776       0.200       3.879    A|89:C=CG (GLU)
       2.599       3.370       0.771       0.200       3.854    A|90:C=CD (PRO)
       2.271       3.040       0.769       0.200       3.843    B|92:O(GLY)=B|93:O(LEU)
       2.272       3.040       0.768       0.200       3.840    A|85:O(ASN)=A|86:OD1(ASP)
       2.273       3.040       0.767       0.200       3.833    B|185:O(THR)=B|186:O(HIS)
       2.810       3.570       0.760       0.200       3.800    A|37:CA(ARG)=A|38:CD(PRO)
       2.833       3.590       0.757       0.200       3.787    B|111:CA=CD1 (LEU)
       2.704       3.460       0.756       0.200       3.780    A|57:O=CG2 (ILE)
       2.718       3.470       0.752       0.200       3.762    A|87:O(PRO)=A|89:CA(GLU)
       2.520       3.270       0.750       0.200       3.752    B|93:O(LEU)=B|94:C(GLU)
       2.841       3.590       0.749       0.200       3.745    A|111:CA=CD1 (LEU)
       2.522       3.270       0.748       0.200       3.741    A|85:O(ASN)=A|86:CG(ASP)
       2.300       3.040       0.740       0.200       3.698    A|203:O(GLU)=A|204:O(ILE)
       2.307       3.040       0.733       0.200       3.663    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.310       3.040       0.730       0.200       3.649    A|241:O(THR)=A|242:O(THR)
       2.493       3.220       0.727       0.200       3.634    A|86:CA=OD1 (ASP)
       2.817       3.540       0.723       0.200       3.616    B|122:CB=CE (LYS)
       2.648       3.370       0.722       0.200       3.610    A|187:C=CD (PRO)
       2.871       3.590       0.719       0.200       3.595    B|31:CA=CD2 (LEU)
       3.124       3.840       0.716       0.200       3.582    B|89:CG(GLU)=B|90:CG(PRO)
       2.635       3.350       0.715       0.200       3.577    A|87:C(PRO)=A|89:N(GLU)
       2.877       3.590       0.713       0.200       3.564    A|215:CA=CD2 (LEU)
       2.891       3.600       0.709       0.200       3.546    A|89:CA(GLU)=A|90:CA(PRO)
       3.132       3.840       0.708       0.200       3.539    B|89:CG(GLU)=B|90:CD(PRO)
       2.563       3.270       0.707       0.200       3.533    A|185:O(THR)=A|186:C(HIS)
       2.817       3.520       0.703       0.200       3.515    B|146:CG(GLU)=B|149:ND1(HIS)
       3.117       3.820       0.703       0.200       3.514    A|215:CD2(LEU)=A|220:SD(MET)
       2.820       3.520       0.700       0.200       3.500    B|9:N(ARG)=B|10:CD(PRO)
       2.576       3.270       0.694       0.200       3.472    A|217:O(GLU)=A|218:C(GLU)
       2.876       3.570       0.694       0.200       3.468    A|86:CA(ASP)=A|87:CD(PRO)
       2.229       2.920       0.691       0.200       3.455    B|218:N=O (GLU)
       3.158       3.840       0.682       0.200       3.410    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.668       3.350       0.682       0.200       3.409    A|85:CG(ASN)=A|86:N(ASP)
       2.761       3.440       0.679       0.200       3.396    B|17:O(GLY)=B|19:CD(PRO)
       2.713       3.390       0.677       0.200       3.386    B|57:C=CG2 (ILE)
       2.598       3.270       0.672       0.200       3.362    B|214:C(SER)=B|215:O(LEU)
       3.168       3.840       0.672       0.200       3.360    A|10:CG(PRO)=A|11:CD(PRO)
       2.598       3.270       0.672       0.200       3.358    B|214:O(SER)=B|215:C(LEU)
       3.189       3.860       0.671       0.200       3.353    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.903       3.570       0.667       0.200       3.337    A|18:CA(VAL)=A|19:CD(PRO)
       2.639       3.300       0.661       0.200       3.304    A|242:CB(THR)=A|243:N(VAL)
       2.683       3.340       0.657       0.200       3.285    B|222:O=CD2 (PHE)
       2.933       3.590       0.657       0.200       3.283    A|289:CA=CD1 (LEU)
       2.864       3.520       0.656       0.200       3.282    A|217:CG(GLU)=A|218:N(GLU)
       2.789       3.440       0.651       0.200       3.257    B|155:O(TRP)=B|156:CB(ASP)
       2.941       3.590       0.649       0.200       3.246    B|289:CA=CD1 (LEU)
       2.792       3.440       0.648       0.200       3.242    B|117:O(THR)=B|121:CB(GLN)
       2.724       3.370       0.646       0.200       3.232    B|187:C=CD (PRO)
       2.629       3.270       0.641       0.200       3.207    A|90:O(PRO)=A|91:C(SER)
       3.219       3.860       0.641       0.200       3.205    A|34:CB(PHE)=A|93:CD1(LEU)
       2.399       3.040       0.641       0.200       3.203    B|182:O(LEU)=B|185:O(THR)
       2.930       3.570       0.640       0.200       3.202    A|100:CA(PRO)=A|101:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            7 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)
             6.28                B|178:O (GLU)        
             5.07                B|178:CB (GLU)       
             4.96                B|207:CG1 (ILE)      
             4.92                B|207:C (ILE)        
             4.72                A|183:CB (SER)       
             4.00                B|207:CD1 (ILE)      
             3.94                B|156:N (ASP)        
             3.92                B|99:OG1 (THR)       
             3.90                A|156:N (ASP)        
             3.89                A|183:OG (SER)       
             3.87                A|99:OG1 (THR)       
             3.69                B|207:CA (ILE)       
             3.35                B|207:CG2 (ILE)      
             3.29                B|207:CB (ILE)       
             3.28                B|22:CD (LYS)        
             3.24                A|22:CD (LYS)        
             3.03                A|183:C (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
            98.70                A|35:CG (GLN)        
            98.70                B|35:CG (GLN)        
            94.65                B|154:CG2 (THR)      
            94.65                A|154:CG2 (THR)      
            91.07                A|177:NE2 (GLN)      
            91.07                B|177:NE2 (GLN)      
            89.47                B|177:OE1 (GLN)      
            89.47                A|177:OE1 (GLN)      
            89.04                A|35:OE1 (GLN)       
            89.04                B|35:OE1 (GLN)       
            88.68                B|154:OG1 (THR)      
            88.68                A|154:OG1 (THR)      
            88.65                A|234:CG (LYS)       
            88.65                B|234:CG (LYS)       
            88.50                A|104:CD2 (LEU)      
            88.50                B|104:CD2 (LEU)      
            87.16                B|22:CG (LYS)        
            87.16                A|22:CG (LYS)        
            87.03                A|104:CD1 (LEU)      
            87.03                B|104:CD1 (LEU)      
            85.74                A|260:CG (MET)       
            85.74                B|260:CG (MET)       
            84.71                B|26:OE2 (GLU)       
            84.71                A|26:OE2 (GLU)       
            82.51                B|234:CD (LYS)       
            82.51                A|234:CD (LYS)       
            81.26                B|181:OE1 (GLU)      
            81.26                A|181:OE1 (GLU)      
            80.33                B|22:CE (LYS)        
            80.33                A|22:CE (LYS)        
            78.93                A|181:CD (GLU)       
            78.93                B|181:CD (GLU)       
            77.88                A|260:CE (MET)       
            77.88                B|260:CE (MET)       
            77.16                B|26:OE1 (GLU)       
            77.16                A|26:OE1 (GLU)       
            73.34                A|7:O (THR)          
            73.32                B|63:OE1 (GLN)       
            73.32                A|63:OE1 (GLN)       
            72.16                B|234:NZ (LYS)       
            72.16                A|234:NZ (LYS)       
            71.78                A|35:NE2 (GLN)       
            71.78                B|35:NE2 (GLN)       
            70.61                B|178:OE2 (GLU)      
            66.25                B|178:CD (GLU)       
            65.89                B|283:NZ (LYS)       
            65.89                A|283:NZ (LYS)       
            64.74                A|183:O (SER)        
            64.69                B|207:O (ILE)        
            64.59                B|234:CE (LYS)       
            64.59                A|234:CE (LYS)       
            64.38                B|178:OE1 (GLU)      
            61.60                B|63:NE2 (GLN)       
            61.60                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.638
        58.0     A|90:CG(PRO)        
        40.4     A|38:CB(PRO)        
        36.4     B|9:NH2(ARG)        
        30.8     A|89:OE2(GLU)       
        25.3     A|90:CB(PRO)        
        24.9     A|89:CD(GLU)        
        22.1     A|187:CD(PRO)       
        21.9     A|90:CD(PRO)        
        21.4     A|89:CG(GLU)        
        18.6     A|186:C(HIS)        
        17.8     B|215:C(LEU)        
        17.3     A|38:CG(PRO)        
        17.2     A|187:N(PRO)        
        17.0     A|186:O(HIS)        
        16.6     A|90:C(PRO)         
        15.8     A|87:O(PRO)         
        15.5     B|9:CZ(ARG)         
        15.0     B|222:O(PHE)        
        14.6     B|215:CA(LEU)       
        14.2     A|90:O(PRO)         
        13.7     B|215:O(LEU)        
        13.3     A|86:CA(ASP)        
        12.6     B|186:CA(HIS)       
        12.4     B|90:CD(PRO)        
        12.4     A|90:CA(PRO)        
        12.2     A|86:CG(ASP)        
        12.1     A|10:CD(PRO)        
        12.0     A|187:CA(PRO)       
        11.9     A|217:O(GLU)        
        11.9     A|86:N(ASP)         
        11.7     A|87:CG(PRO)        
        11.6     B|19:CD(PRO)        
        11.5     A|205:N(GLN)        
        11.4     B|186:C(HIS)        
        11.3     B|218:O(GLU)        
        10.9     A|86:OD1(ASP)       
        10.7     B|18:CA(VAL)        
        10.7     B|93:O(LEU)         
        10.3     A|215:CD2(LEU)      
        10.3     B|205:N(GLN)        
        10.2     B|187:N(PRO)        
        10.1     B|89:C(GLU)         
        10.1     A|85:C(ASN)         
         9.9     A|86:O(ASP)         
         9.9     B|215:CB(LEU)       
         9.8     B|9:CG(ARG)         
         9.7     B|122:N(LYS)        
         9.7     B|9:CD(ARG)         
         9.5     A|204:O(ILE)        
         9.3     A|205:CA(GLN)       
         9.3     A|186:CA(HIS)       
         9.1     A|242:O(THR)        
         9.1     B|187:CB(PRO)       
         9.1     A|204:CG2(ILE)      
         9.1     A|187:C(PRO)        
         9.1     B|214:O(SER)        
         9.1     A|89:CA(GLU)        
         9.0     A|38:CA(PRO)        
         9.0     B|90:CA(PRO)        
         8.9     B|90:N(PRO)         
         8.8     B|204:O(ILE)        
         8.8     A|204:C(ILE)        
         8.8     B|122:CA(LYS)       
         8.7     B|9:NH1(ARG)        
         8.7     B|89:CA(GLU)        
         8.7     B|216:N(PRO)        
         8.7     A|87:CB(PRO)        
         8.6     B|9:CA(ARG)         
         8.6     B|186:O(HIS)        
         8.3     B|204:C(ILE)        
         8.3     B|218:N(GLU)        
         8.3     B|90:CB(PRO)        
         8.1     B|90:CG(PRO)        
         8.1     B|219:O(THR)        
         8.0     A|87:C(PRO)         
         7.9     A|11:CD(PRO)        
         7.8     A|188:N(VAL)        
         7.8     B|86:CA(ASP)        
         7.7     A|89:N(GLU)         
         7.7     A|216:CD(PRO)       
         7.7     A|185:C(THR)        
         7.7     B|9:CB(ARG)         
         7.6     B|187:CG(PRO)       
         7.5     B|187:CD(PRO)       
         7.4     A|242:C(THR)        
         7.3     B|243:CG1(VAL)      
         7.3     B|121:C(GLN)        
         7.3     A|85:O(ASN)         
         7.3     B|155:C(TRP)        
         7.2     B|187:CA(PRO)       
         7.1     B|218:CA(GLU)       
         7.0     A|216:O(PRO)        
         7.0     B|204:CA(ILE)       
         7.0     A|185:O(THR)        
         7.0     A|216:C(PRO)        
         6.9     B|222:C(PHE)        
         6.9     A|38:CD(PRO)        
         6.8     B|121:CA(GLN)       
         6.7     B|185:C(THR)        
         6.6     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)
