 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0173       0.881      7318.28       1.551
     ANGL bond angles (degs)        6406       2.000        2.28       1.425     26033.04       4.064
     TORS split-harmonic tors       1049       0.000       24.36       1.557         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.36                  3449.15       3.288
     TRIG.onal planes (angs)         110       2.000      0.0119       0.594        77.69       0.706
     PLAN general plane (angs)       666       5.000      0.0397       1.983     13097.11      19.665
     BCORrelations (angs*2)         4718      20.000       1.903       0.325      9952.82       2.110
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5528       4.000                             81758.70
     CHIRAL (gelly semiharmon)       584       5.000                               121.77
     SIM similarity restraint for NCS and/or TARGET                              11719.73
     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                           8.08 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        16 bond lengths. Worst is    10.8 sigs     1.80 Angs A|90:CG=CD (PRO)
 WARNING:        57 bond angles.  Worst is    27.7 sigs    70.22 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        12 planes.       Worst is    22.6 sigs     0.45 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:       124 idealD contacts. Worst    17.1 sigs     0.24 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0173         2.281  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.805       1.512      -0.293       0.027     -10.837    A|90:CG=CD (PRO)
       1.347       1.474       0.127       0.014       9.085    B|90:CD=N (PRO)
       1.836       1.506      -0.330       0.039      -8.465    A|90:CB=CG (PRO)
       1.886       1.495      -0.391       0.050      -7.818    A|38:CB=CG (PRO)
       1.725       1.525      -0.200       0.026      -7.709    B|18:CA=C (VAL)
       1.412       1.326      -0.086       0.013      -6.629    B|9:NE=CZ (ARG)
       1.690       1.512      -0.178       0.027      -6.592    A|187:CG=CD (PRO)
       1.687       1.525      -0.162       0.026      -6.217    B|89:CA=C (GLU)
       1.275       1.506       0.231       0.039       5.911    A|187:CB=CG (PRO)
       1.631       1.486      -0.145       0.025      -5.792    B|22:CE=NZ (LYS)
       1.120       1.229       0.109       0.019       5.736    A|86:C=O (ASP)
       1.637       1.524      -0.113       0.020      -5.645    A|90:CA=C (PRO)
       1.233       1.338       0.105       0.019       5.524    A|86:C(ASP)=A|87:N(PRO)
       1.594       1.515      -0.079       0.015      -5.279    A|89:CG=CD (GLU)
       1.239       1.495       0.256       0.050       5.129    B|216:CB=CG (PRO)
       1.364       1.249      -0.115       0.023      -5.015    A|86:CG=OD1 (ASP)
       1.263       1.326       0.063       0.013       4.822    B|144:CZ=NH2 (ARG)
       1.619       1.533      -0.086       0.018      -4.754    A|90:CA=CB (PRO)
       1.321       1.228      -0.093       0.020      -4.658    A|90:C=O (PRO)
       1.351       1.502       0.151       0.033       4.566    B|216:CG=CD (PRO)
       1.428       1.533       0.105       0.023       4.566    B|215:CA=CB (LEU)
       1.411       1.474       0.063       0.014       4.493    A|187:CD=N (PRO)
       1.632       1.535      -0.097       0.022      -4.417    B|9:CA=CB (ARG)
       1.373       1.509       0.136       0.032       4.259    A|220:CB=CG (MET)
       1.629       1.535      -0.094       0.022      -4.251    B|89:CA=CB (GLU)
       1.430       1.336      -0.094       0.023      -4.071    B|8:C(SER)=B|9:N(ARG)
       1.630       1.521      -0.109       0.027      -4.037    B|9:CB=CG (ARG)
       1.418       1.474       0.056       0.014       4.008    B|19:CD=N (PRO)
       1.422       1.525       0.103       0.026       3.957    A|217:CA=C (GLU)
       1.538       1.459      -0.079       0.020      -3.954    A|186:N=CA (HIS)
       1.374       1.502       0.128       0.033       3.887    A|216:CG=CD (PRO)
       1.602       1.533      -0.069       0.018      -3.848    B|19:CA=CB (PRO)
       1.597       1.524      -0.073       0.020      -3.671    B|187:CA=C (PRO)
       1.532       1.459      -0.073       0.020      -3.670    B|215:N=CA (LEU)
       1.530       1.468      -0.062       0.017      -3.664    A|90:N=CA (PRO)
       1.374       1.326      -0.048       0.013      -3.661    B|9:CZ=NH1 (ARG)
       1.317       1.495       0.178       0.050       3.554    B|90:CB=CG (PRO)
       1.295       1.229      -0.066       0.019      -3.497    A|18:C=O (VAL)
       1.435       1.525       0.090       0.026       3.477    B|185:CA=C (THR)
       1.593       1.524      -0.069       0.020      -3.470    B|10:CA=C (PRO)
       1.371       1.506       0.135       0.039       3.466    B|19:CB=CG (PRO)
       1.592       1.524      -0.068       0.020      -3.422    B|87:CA=C (PRO)
       1.436       1.525       0.089       0.026       3.411    A|205:CA=C (GLN)
       1.613       1.543      -0.070       0.021      -3.312    B|18:CA=CB (VAL)
       1.610       1.525      -0.085       0.026      -3.260    B|9:CA=C (ARG)
       1.609       1.502      -0.107       0.033      -3.245    B|187:CG=CD (PRO)
       1.609       1.502      -0.107       0.033      -3.229    A|38:CG=CD (PRO)
       1.395       1.459       0.064       0.020       3.181    B|218:N=CA (GLU)
       1.395       1.459       0.064       0.020       3.180    A|218:N=CA (GLU)
       1.408       1.336      -0.072       0.023      -3.146    A|185:C(THR)=A|186:N(HIS)
       1.466       1.535       0.069       0.022       3.131    B|186:CA=CB (HIS)
       1.576       1.517      -0.059       0.019      -3.129    A|89:CB=CG (GLU)
       1.521       1.468      -0.053       0.017      -3.113    A|87:N=CA (PRO)
       1.563       1.486      -0.077       0.025      -3.065    A|22:CE=NZ (LYS)
       1.401       1.514       0.113       0.037       3.061    B|104:CG=CD2 (LEU)
       1.431       1.474       0.043       0.014       3.060    B|216:CD=N (PRO)
       1.591       1.515      -0.076       0.025      -3.053    B|9:CG=CD (ARG)
       1.366       1.326      -0.040       0.013      -3.050    B|144:CZ=NH1 (ARG)
       1.446       1.525       0.079       0.026       3.041    B|217:CA=C (GLU)
       1.446       1.525       0.079       0.026       3.020    A|203:CA=C (GLU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      70.224     128.400      58.176       2.100      27.703    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      71.354     128.400      57.046       2.100      27.165    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      75.650     128.400      52.750       2.100      25.119    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      73.012     120.600      47.588       2.200      21.631    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      82.105     111.700      29.595       1.400      21.139    B|187:CA=N=CD (PRO)
     149.819     119.300     -30.519       1.500     -20.346    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      97.183     128.400      31.217       2.100      14.865    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
     114.193     120.300       6.107       0.500      12.215    B|144:NE=CZ=NH1 (ARG)
     136.171     119.300     -16.871       1.500     -11.247    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     124.903     120.300      -4.603       0.500      -9.206    B|144:NE=CZ=NH2 (ARG)
      99.127     111.500      12.373       1.400       8.838    B|19:CA=N=CD (PRO)
     142.951     121.700     -21.251       2.500      -8.500    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      88.196     111.000      22.804       2.700       8.446    B|185:N=CA=C (THR)
      90.733     112.100      21.367       2.600       8.218    A|216:N=CA=C (PRO)
      90.990     103.200      12.210       1.500       8.140    A|87:CG=CD=N (PRO)
     142.011     121.700     -20.311       2.500      -8.124    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     103.345     120.100      16.755       2.100       7.979    B|215:CA=C=O (LEU)
      89.732     111.000      21.268       2.700       7.877    B|218:N=CA=C (GLU)
     133.906     114.200     -19.706       2.700      -7.299    A|89:CB=CG=CD (GLU)
     107.381     121.100      13.719       1.900       7.221    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.705     112.100      18.395       2.600       7.075    B|19:N=CA=C (PRO)
     105.338     120.100      14.762       2.100       7.030    B|86:CA=C=O (ASP)
     139.161     121.700     -17.461       2.500      -6.985    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     116.831     120.300       3.469       0.500       6.938    B|9:NE=CZ=NH1 (ARG)
     142.912     127.000     -15.912       2.400      -6.630    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      93.398     111.000      17.602       2.700       6.519    B|222:N=CA=C (PHE)
      93.538     111.000      17.462       2.700       6.467    A|204:N=CA=C (ILE)
     102.785     111.700       8.915       1.400       6.368    B|216:CA=N=CD (PRO)
     137.583     121.700     -15.883       2.500      -6.353    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      93.899     111.000      17.101       2.700       6.334    A|86:N=CA=C (ASP)
     102.832     111.500       8.668       1.400       6.191    A|187:CA=N=CD (PRO)
     100.025     117.100      17.075       2.800       6.098    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
      94.846     111.000      16.154       2.700       5.983    B|155:N=CA=C (TRP)
      95.033     111.000      15.967       2.700       5.914    B|204:N=CA=C (ILE)
      96.717     103.800       7.083       1.200       5.903    A|187:CG=CD=N (PRO)
      91.865     105.400      13.535       2.300       5.885    B|19:CB=CG=CD (PRO)
      95.194     111.000      15.806       2.700       5.854    A|242:N=CA=C (THR)
      95.337     111.000      15.663       2.700       5.801    B|93:N=CA=C (LEU)
     136.104     121.700     -14.404       2.500      -5.761    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     132.001     121.100     -10.901       1.900      -5.738    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
      97.308     112.100      14.792       2.600       5.689    A|87:N=CA=C (PRO)
     110.418     121.100      10.682       1.900       5.622    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     135.665     121.700     -13.965       2.500      -5.586    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
      97.609     112.100      14.491       2.600       5.574    A|90:N=CA=C (PRO)
     135.512     121.700     -13.812       2.500      -5.525    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     135.254     121.700     -13.554       2.500      -5.422    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
      96.395     111.000      14.605       2.700       5.409    A|217:N=CA=C (GLU)
     135.111     121.700     -13.411       2.500      -5.365    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     135.092     121.700     -13.392       2.500      -5.357    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     101.015     111.600      10.585       2.000       5.292    B|204:CB=CA=C (ILE)
     134.829     121.700     -13.129       2.500      -5.252    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     134.764     121.700     -13.064       2.500      -5.226    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     102.531     117.100      14.569       2.800       5.203    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     139.461     127.000     -12.461       2.400      -5.192    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     109.216     120.100      10.884       2.100       5.183    B|89:CA=C=O (GLU)
      93.527     105.400      11.873       2.300       5.162    A|90:CB=CG=CD (PRO)
     118.780     111.700      -7.080       1.400      -5.057    A|87:CA=N=CD (PRO)
     117.803     120.300       2.497       0.500       4.995    A|72:NE=CZ=NH2 (ARG)
     110.681     103.200      -7.481       1.500      -4.987    B|90:CG=CD=N (PRO)
      97.779     111.000      13.221       2.700       4.897    B|269:N=CA=C (THR)
     133.928     121.700     -12.228       2.500      -4.891    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      96.031     103.200       7.169       1.500       4.779    B|10:CG=CD=N (PRO)
     119.160     110.600      -8.560       1.800      -4.756    B|86:N=CA=CB (ASP)
     133.579     121.700     -11.879       2.500      -4.752    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     119.885     110.400      -9.485       2.000      -4.742    B|89:CB=CA=C (GLU)
     101.206     110.200       8.994       1.900       4.734    B|215:CB=CA=C (LEU)
     133.515     121.700     -11.815       2.500      -4.726    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
      99.922     112.100      12.178       2.600       4.684    A|10:N=CA=C (PRO)
     133.322     121.700     -11.622       2.500      -4.649    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     118.799     128.400       9.601       2.100       4.572    B|86:C(ASP)=B|87:N(PRO)=B|87:CD(PRO)
     123.224     111.000     -12.224       2.700      -4.528    B|186:N=CA=C (HIS)
     122.553     120.300      -2.253       0.500      -4.506    A|72:NE=CZ=NH1 (ARG)
     105.413     111.700       6.287       1.400       4.490    B|11:CA=N=CD (PRO)
     129.810     123.600      -6.210       1.400      -4.436    B|144:CD=NE=CZ (ARG)
     104.683     117.100      12.417       2.800       4.435    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     132.786     121.700     -11.086       2.500      -4.434    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     112.840     121.100       8.260       1.900       4.347    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     132.483     121.700     -10.783       2.500      -4.313    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     110.933     121.700      10.767       2.500       4.307    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     118.993     110.400      -8.593       2.000      -4.297    B|9:CB=CA=C (ARG)
     100.975     112.100      11.125       2.600       4.279    B|30:N=CA=C (PRO)
     132.398     121.700     -10.698       2.500      -4.279    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     105.712     111.700       5.988       1.400       4.277    B|90:CA=N=CD (PRO)
     105.135     117.100      11.965       2.800       4.273    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     132.345     121.700     -10.645       2.500      -4.258    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     132.293     121.700     -10.593       2.500      -4.237    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     132.268     121.700     -10.568       2.500      -4.227    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     129.096     121.100      -7.996       1.900      -4.208    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     100.312     111.600      11.288       2.700       4.181    A|242:CB=CA=C (THR)
     132.100     121.700     -10.400       2.500      -4.160    A|222:C(PHE)=A|223:N(MET)=A|223:CA(MET)
      99.773     111.000      11.227       2.700       4.158    A|59:N=CA=C (ASP)
     102.098     110.400       8.302       2.000       4.151    B|208:N=CA=CB (LEU)
     108.128     117.200       9.072       2.200       4.124    B|216:CA(PRO)=B|216:C(PRO)=B|217:N(GLU)
     103.214     110.600       7.386       1.800       4.103    A|186:N=CA=CB (HIS)
     108.176     117.200       9.024       2.200       4.102    B|122:CA(LYS)=B|122:C(LYS)=B|123:N(VAL)
      97.014     104.800       7.786       1.900       4.098    A|87:CA=CB=CG (PRO)
     117.963     110.600      -7.363       1.800      -4.091    B|9:N=CA=CB (ARG)
     131.834     121.700     -10.134       2.500      -4.054    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     121.899     111.000     -10.899       2.700      -4.037    B|18:N=CA=C (VAL)
     136.737     128.400      -8.337       2.100      -3.970    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.358      90.000      87.642      20.000       4.382    A|81:CA=CB=CG=CD1 (PHE)
       6.494      90.000      83.506      20.000       4.175    B|53:CA=CB=CG=CD1 (TRP)
       6.518      90.000      83.482      20.000       4.174    A|53:CA=CB=CG=CD1 (TRP)
       6.636      90.000      83.364      20.000       4.168    B|81:CA=CB=CG=CD1 (PHE)
     119.904      60.000     -59.904      15.000      -3.994    B|94:CA=CB=CG=CD (GLU)
     120.255     180.000      59.745      15.000       3.983    B|154:N=CA=CB=CG2 (THR)
     119.744      60.000     -59.744      15.000      -3.983    A|89:CA=CB=CG=CD (GLU)
     120.257     180.000      59.743      15.000       3.983    B|217:N=CA=CB=CG (GLU)
    -120.883    -180.000     -59.117      15.000      -3.941    A|234:CA=CB=CG=CD (LYS)
    -118.241     -60.000      58.241      15.000       3.883    B|260:CB=CG=SD=CE (MET)
    -118.048     -60.000      58.048      15.000       3.870    A|58:CA=CB=CG=CD2 (LEU)
    -117.998     -60.000      57.998      15.000       3.867    A|184:N=CA=CB=CG (ARG)
    -122.026    -180.000     -57.974      15.000      -3.865    B|13:CA=CB=CG=CD (GLU)
    -122.166    -180.000     -57.834      15.000      -3.856    A|181:N=CA=CB=CG (GLU)
    -122.227    -180.000     -57.773      15.000      -3.852    B|31:N=CA=CB=CG (LEU)
    -166.113     -90.000      76.113      20.000       3.806    A|186:CA=CB=CG=ND1 (HIS)
      -3.011     -60.000     -56.989      15.000      -3.799    B|230:CG=CD=CE=NZ (LYS)
    -116.902     -60.000      56.902      15.000       3.793    B|209:N=CA=CB=CG (GLU)
       3.199      60.000      56.801      15.000       3.787    B|31:CA=CB=CG=CD2 (LEU)
      14.307      90.000      75.693      20.000       3.785    A|139:CA=CB=CG=CD1 (TYR)
     116.515      60.000     -56.515      15.000      -3.768    A|147:CA=CB=CG=CD (LYS)
      14.973      90.000      75.027      20.000       3.751    B|139:CA=CB=CG=CD1 (TYR)
     124.281     180.000      55.719      15.000       3.715    B|260:CA=CB=CG=SD (MET)
     124.416     180.000      55.584      15.000       3.706    B|57:N=CA=CB=CG2 (ILE)
    -124.865    -180.000     -55.135      15.000      -3.676    A|106:CA=CB=CG=CD (LYS)
     125.083     180.000      54.917      15.000       3.661    A|94:CA=CB=CG=CD (GLU)
     125.174     180.000      54.826      15.000       3.655    B|122:CG=CD=CE=NZ (LYS)
    -125.609    -180.000     -54.391      15.000      -3.626    B|58:CA=CB=CG=CD2 (LEU)
     114.250      60.000     -54.250      15.000      -3.617    B|89:N=CA=CB=CG (GLU)
    -113.865     -60.000      53.865      15.000       3.591    A|209:N=CA=CB=CG (GLU)
     126.700     180.000      53.300      15.000       3.553    A|111:CA=CB=CG=CD2 (LEU)
    -127.010    -180.000     -52.990      15.000      -3.533    A|12:N=CA=CB=CG (LEU)
    -112.914     -60.000      52.914      15.000       3.528    B|186:N=CA=CB=CG (HIS)
     127.139     180.000      52.861      15.000       3.524    A|204:N=CA=CB=CG2 (ILE)
     112.801      60.000     -52.801      15.000      -3.520    A|283:CG=CD=CE=NZ (LYS)
     128.062     180.000      51.938      15.000       3.463    B|111:CA=CB=CG=CD2 (LEU)
     129.023     180.000      50.977      15.000       3.398    B|217:CA=CB=CG=CD (GLU)
    -110.912     -60.000      50.912      15.000       3.394    B|178:N=CA=CB=CG (GLU)
    -110.617     -60.000      50.617      15.000       3.374    B|9:N=CA=CB=CG (ARG)
    -129.454    -180.000     -50.546      15.000      -3.370    B|182:CA=CB=CG=CD2 (LEU)
     129.492     180.000      50.508      15.000       3.367    B|234:CG=CD=CE=NZ (LYS)
    -129.566    -180.000     -50.434      15.000      -3.362    A|275:CA=CB=CG=CD (ARG)
    -129.845    -180.000     -50.155      15.000      -3.344    B|287:N=CA=CB=SG (CYS)
    -130.921    -180.000     -49.079      15.000      -3.272    A|287:N=CA=CB=SG (CYS)
    -108.999     -60.000      48.999      15.000       3.267    B|41:CA=CB=CG=CD2 (LEU)
    -131.499    -180.000     -48.501      15.000      -3.233    A|13:N=CA=CB=CG (GLU)
     131.578     180.000      48.422      15.000       3.228    A|289:CA=CB=CG=CD2 (LEU)
     108.375      60.000     -48.375      15.000      -3.225    A|209:CA=CB=CG=CD (GLU)
    -108.055     -60.000      48.055      15.000       3.204    A|206:CB=CG=CD=CE (LYS)
     108.046      60.000     -48.046      15.000      -3.203    B|209:CA=CB=CG=CD (GLU)
    -132.035    -180.000     -47.965      15.000      -3.198    B|242:N=CA=CB=CG2 (THR)
    -132.071    -180.000     -47.929      15.000      -3.195    A|60:N=CA=CB=CG (MET)
    -132.105    -180.000     -47.895      15.000      -3.193    B|60:N=CA=CB=CG (MET)
    -107.844     -60.000      47.844      15.000       3.190    A|41:CA=CB=CG=CD2 (LEU)
    -107.674     -60.000      47.674      15.000       3.178    A|147:N=CA=CB=CG (LYS)
    -132.504    -180.000     -47.496      15.000      -3.166    B|289:N=CA=CB=CG (LEU)
    -107.448     -60.000      47.448      15.000       3.163    B|206:CB=CG=CD=CE (LYS)
    -132.726    -180.000     -47.274      15.000      -3.152    B|184:CB=CG=CD=NE (ARG)
    -132.741    -180.000     -47.259      15.000      -3.151    A|151:N=CA=CB=CG (GLU)
    -132.770    -180.000     -47.230      15.000      -3.149    B|260:N=CA=CB=CG (MET)
     132.794     180.000      47.206      15.000       3.147    B|147:CA=CB=CG=CD (LYS)
    -132.966    -180.000     -47.034      15.000      -3.136    A|289:N=CA=CB=CG (LEU)
     133.061     180.000      46.939      15.000       3.129    A|223:CB=CG=SD=CE (MET)
    -133.246    -180.000     -46.754      15.000      -3.117    B|275:CA=CB=CG=CD (ARG)
     133.246     180.000      46.754      15.000       3.117    B|174:CA=CB=CG=CD (GLN)
     106.626      60.000     -46.626      15.000      -3.108    B|205:CA=CB=CG=CD (GLN)
    -106.307     -60.000      46.307      15.000       3.087    A|230:N=CA=CB=CG (LYS)
    -133.701    -180.000     -46.299      15.000      -3.087    A|22:N=CA=CB=CG (LYS)
     133.817     180.000      46.183      15.000       3.079    B|266:N=CA=CB=CG2 (THR)
    -133.859    -180.000     -46.141      15.000      -3.076    A|184:CB=CG=CD=NE (ARG)
    -106.041     -60.000      46.041      15.000       3.069    B|181:CA=CB=CG=CD (GLU)
     134.232     180.000      45.768      15.000       3.051    A|266:N=CA=CB=CG2 (THR)
     134.327     180.000      45.673      15.000       3.045    A|234:N=CA=CB=CG (LYS)
    -105.410     -60.000      45.410      15.000       3.027    A|93:CA=CB=CG=CD2 (LEU)
    -105.253     -60.000      45.253      15.000       3.017    B|181:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.452       0.020      22.621    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.403       0.020      20.143    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.309       0.020      15.453    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.244       0.020      12.180    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.234       0.020      11.705    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.212       0.020      10.581    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.162       0.020       8.092    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.142       0.020       7.094    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.141       0.020       7.070    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.113       0.020       5.663    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.112       0.020       5.619    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.107       0.020       5.358    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.096       0.020       4.824    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.093       0.020       4.661    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.092       0.020       4.607    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.083       0.020       4.167    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.077       0.020       3.838    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.076       0.020       3.804    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.073       0.020       3.658    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.071       0.020       3.552    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.070       0.020       3.479    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.069       0.020       3.461    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.068       0.020       3.395    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.067       0.020       3.326    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.066       0.020       3.281    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.065       0.020       3.269    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.064       0.020       3.181    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
       0.062       0.020       3.110    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
       0.242       3.670       3.428       0.200      17.142    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.567       3.440       2.873       0.200      14.364    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.115       3.840       2.725       0.200      13.625    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.274       3.840       2.566       0.200      12.830    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.109       3.670       2.561       0.200      12.806    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.049       3.520       2.471       0.200      12.354    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.212       3.670       2.458       0.200      12.289    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.152       3.520       2.368       0.200      11.838    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.995       3.350       2.355       0.200      11.776    B|13:CD(GLU)=B|22:NZ(LYS)
       1.114       3.440       2.326       0.200      11.628    A|13:OE1(GLU)=A|22:CE(LYS)
       0.563       2.820       2.257       0.200      11.287    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.282       3.520       2.238       0.200      11.192    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.365       3.570       2.205       0.200      11.027    B|18:CA(VAL)=B|19:CD(PRO)
       1.275       3.470       2.195       0.200      10.974    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.699       3.870       2.171       0.200      10.853    B|18:CA(VAL)=B|19:CG(PRO)
       1.501       3.670       2.169       0.200      10.844    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.295       3.440       2.145       0.200      10.723    B|13:OE2(GLU)=B|22:CE(LYS)
       1.385       3.520       2.135       0.200      10.677    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.218       3.350       2.132       0.200      10.659    A|13:CD(GLU)=A|22:NZ(LYS)
       1.546       3.670       2.124       0.200      10.618    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.577       3.700       2.123       0.200      10.617    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.438       3.550       2.112       0.200      10.562    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.173       3.270       2.097       0.200      10.484    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.729       3.700       1.971       0.200       9.856    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.700       3.670       1.970       0.200       9.849    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.491       3.440       1.949       0.200       9.744    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.598       3.520       1.922       0.200       9.611    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.138       3.040       1.902       0.200       9.512    A|86:O(ASP)=A|87:O(PRO)
       0.925       2.820       1.895       0.200       9.475    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.577       3.440       1.863       0.200       9.313    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.990       3.840       1.850       0.200       9.251    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.376       3.190       1.814       0.200       9.069    B|215:O(LEU)=B|216:CD(PRO)
       1.236       3.040       1.804       0.200       9.021    B|203:O(GLU)=B|204:O(ILE)
       1.750       3.550       1.800       0.200       8.998    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.655       3.440       1.785       0.200       8.925    A|13:OE1(GLU)=A|22:CD(LYS)
       1.449       3.190       1.741       0.200       8.704    B|186:O(HIS)=B|187:CD(PRO)
       1.318       3.040       1.722       0.200       8.612    A|203:O(GLU)=A|204:O(ILE)
       1.628       3.350       1.722       0.200       8.609    A|279:CG(ASP)=A|283:NZ(LYS)
       2.143       3.860       1.717       0.200       8.586    A|215:CD2(LEU)=A|220:CG(MET)
       1.824       3.520       1.696       0.200       8.481    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.144       3.840       1.696       0.200       8.481    B|89:CG(GLU)=B|90:CD(PRO)
       1.975       3.670       1.695       0.200       8.473    B|13:CD(GLU)=B|22:CE(LYS)
       1.851       3.540       1.689       0.200       8.446    A|204:CG2(ILE)=A|205:N(GLN)
       1.775       3.440       1.665       0.200       8.324    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.006       3.670       1.664       0.200       8.320    A|13:CD(GLU)=A|22:CE(LYS)
       1.550       3.200       1.650       0.200       8.250    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.813       3.440       1.627       0.200       8.137    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.917       3.540       1.623       0.200       8.113    B|204:CG2(ILE)=B|205:N(GLN)
       1.728       3.350       1.622       0.200       8.108    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.961       3.570       1.609       0.200       8.046    A|86:CA(ASP)=A|87:CD(PRO)
       1.748       3.350       1.602       0.200       8.011    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.253       3.820       1.567       0.200       7.837    A|215:CD2(LEU)=A|220:SD(MET)
       2.278       3.840       1.562       0.200       7.809    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.324       3.870       1.546       0.200       7.729    B|18:CB(VAL)=B|19:CG(PRO)
       2.314       3.860       1.546       0.200       7.729    B|18:CG1(VAL)=B|19:CG(PRO)
       1.679       3.190       1.511       0.200       7.554    B|89:O(GLU)=B|90:CD(PRO)
       1.543       3.040       1.497       0.200       7.485    A|241:O(THR)=A|242:O(THR)
       1.552       3.040       1.488       0.200       7.441    B|92:O(GLY)=B|93:O(LEU)
       2.356       3.840       1.484       0.200       7.418    B|13:CG(GLU)=B|22:CE(LYS)
       2.357       3.840       1.483       0.200       7.413    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.367       3.840       1.473       0.200       7.363    A|10:CD(PRO)=A|11:CD(PRO)
       1.575       3.040       1.465       0.200       7.323    B|216:O(PRO)=B|218:O(GLU)
       2.085       3.520       1.435       0.200       7.176    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.385       2.820       1.435       0.200       7.174    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.014       3.440       1.426       0.200       7.131    B|7:O(THR)=B|11:CD(PRO)
       1.727       3.120       1.393       0.200       6.965    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.661       3.040       1.379       0.200       6.893    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.092       3.470       1.378       0.200       6.889    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.155       3.520       1.365       0.200       6.824    B|18:N(VAL)=B|19:CD(PRO)
       2.163       3.520       1.357       0.200       6.784    B|13:CG(GLU)=B|22:NZ(LYS)
       2.102       3.440       1.338       0.200       6.689    A|214:O(SER)=A|216:CD(PRO)
       1.709       3.040       1.331       0.200       6.655    B|219:O(THR)=B|222:O(PHE)
       1.947       3.270       1.323       0.200       6.617    B|203:C(GLU)=B|204:O(ILE)
       1.730       3.040       1.310       0.200       6.550    B|29:O(GLY)=B|30:O(PRO)
       1.440       2.740       1.300       0.200       6.498    B|14:OH(TYR)=B|166:OE2(GLU)
       2.582       3.880       1.298       0.200       6.491    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.748       3.040       1.292       0.200       6.461    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.152       3.440       1.288       0.200       6.441    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       1.988       3.270       1.282       0.200       6.408    A|86:C(ASP)=A|87:O(PRO)
       2.563       3.840       1.277       0.200       6.383    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.294       3.570       1.276       0.200       6.379    B|89:CA(GLU)=B|90:CD(PRO)
       2.566       3.840       1.274       0.200       6.372    A|10:CG(PRO)=A|11:CD(PRO)
       2.173       3.440       1.267       0.200       6.337    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.177       3.440       1.263       0.200       6.317    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.015       3.270       1.255       0.200       6.277    A|203:C(GLU)=A|204:O(ILE)
       2.417       3.670       1.253       0.200       6.264    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.029       3.270       1.241       0.200       6.207    A|86:O(ASP)=A|87:C(PRO)
       1.585       2.820       1.235       0.200       6.177    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.297       3.520       1.223       0.200       6.113    A|217:CG(GLU)=A|218:N(GLU)
       1.549       2.740       1.191       0.200       5.956    A|14:OH(TYR)=A|166:OE2(GLU)
       2.652       3.840       1.188       0.200       5.942    B|89:CB(GLU)=B|90:CD(PRO)
       2.089       3.270       1.181       0.200       5.905    B|216:C(PRO)=B|218:O(GLU)
       2.343       3.520       1.177       0.200       5.884    A|9:N(ARG)=A|10:CD(PRO)
       2.268       3.440       1.172       0.200       5.860    B|89:O(GLU)=B|90:CG(PRO)
       2.674       3.840       1.166       0.200       5.828    B|13:CG(GLU)=B|22:CD(LYS)
       2.281       3.440       1.159       0.200       5.797    B|186:O(HIS)=B|187:CG(PRO)
       2.412       3.570       1.158       0.200       5.792    A|215:CA(LEU)=A|216:CD(PRO)
       2.683       3.840       1.157       0.200       5.783    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.515       3.670       1.155       0.200       5.773    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.721       3.870       1.149       0.200       5.747    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
 

  Have      0 atom centres with inverted chirality and 
            6 atom centres with approaching-planar chirality
 
    CHIRAL (gelly) improper torsions for chirality around 1st atom listed
          Model  Standard    Delta     Sigma     Delta/
          Value     Value                        Sigma   Type   Occ.      B
        -------  --------    ------    ------    ------  ----   -----   ------

    1   -10.925   -25.000   -14.075     3.000    -4.692  (half harmonic - active)
                                             B|86:CA     ASP     1.00    58.90
                                              B|86:N     ASP     1.00    57.69
                                             B|86:CB     ASP     1.00    61.47
                                              B|86:C     ASP     1.00    64.39
  
 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)
             5.21                B|178:CB (GLU)       
             5.20                A|272:O (GLN)        
             5.19                B|272:O (GLN)        
             4.74                B|178:O (GLU)        
             4.40                A|183:OG (SER)       
             4.39                A|18:O (VAL)         
             4.39                B|18:O (VAL)         
             4.28                B|104:CG (LEU)       
             4.25                A|104:CG (LEU)       
             3.86                A|183:CB (SER)       
             3.58                B|147:CD (LYS)       
             3.56                A|156:N (ASP)        
             3.55                B|92:CA (GLY)        
             3.55                A|147:CD (LYS)       
             3.54                B|156:N (ASP)        
             3.54                B|207:CB (ILE)       
             3.42                A|92:CA (GLY)        
             3.36                B|207:CD1 (ILE)      
             3.26                B|207:CG1 (ILE)      
             3.22                A|99:O (THR)         
             3.21                A|237:CE (MET)       
             3.20                A|18:C (VAL)         
             3.15                B|154:O (THR)        
             3.15                A|154:O (THR)        
             3.09                B|99:O (THR)         
             3.08                A|289:CD1 (LEU)      
             3.08                B|237:CE (MET)       
             3.07                B|289:CD1 (LEU)      
 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
            99.43                B|23:OH (TYR)        
            99.43                A|23:OH (TYR)        
            99.12                B|35:CG (GLN)        
            99.12                A|35:CG (GLN)        
            94.96                B|154:CG2 (THR)      
            94.96                A|154:CG2 (THR)      
            93.79                A|177:NE2 (GLN)      
            93.79                B|177:NE2 (GLN)      
            93.13                B|154:OG1 (THR)      
            93.13                A|154:OG1 (THR)      
            92.16                B|177:OE1 (GLN)      
            92.16                A|177:OE1 (GLN)      
            91.95                B|26:OE2 (GLU)       
            91.95                A|26:OE2 (GLU)       
            90.01                A|181:OE1 (GLU)      
            90.01                B|181:OE1 (GLU)      
            88.00                A|260:CE (MET)       
            88.00                B|260:CE (MET)       
            87.94                B|234:CG (LYS)       
            87.94                A|234:CG (LYS)       
            87.44                A|104:CD2 (LEU)      
            87.44                B|104:CD2 (LEU)      
            87.39                A|35:OE1 (GLN)       
            87.39                B|35:OE1 (GLN)       
            87.15                B|260:CG (MET)       
            87.15                A|260:CG (MET)       
            86.95                A|104:CD1 (LEU)      
            86.95                B|104:CD1 (LEU)      
            86.48                B|63:OE1 (GLN)       
            86.48                A|63:OE1 (GLN)       
            85.21                B|181:CD (GLU)       
            85.21                A|181:CD (GLU)       
            84.23                A|283:NZ (LYS)       
            84.23                B|283:NZ (LYS)       
            83.88                A|7:O (THR)          
            83.48                B|234:CD (LYS)       
            83.48                A|234:CD (LYS)       
            83.12                B|22:CG (LYS)        
            83.12                A|22:CG (LYS)        
            79.60                B|207:O (ILE)        
            79.19                B|26:OE1 (GLU)       
            79.19                A|26:OE1 (GLU)       
            78.07                B|151:OE1 (GLU)      
            78.07                A|151:OE1 (GLU)      
            77.32                B|35:NE2 (GLN)       
            77.32                A|35:NE2 (GLN)       
            75.44                A|234:NZ (LYS)       
            75.44                B|234:NZ (LYS)       
            75.04                B|22:CE (LYS)        
            75.04                A|22:CE (LYS)        
            68.98                A|7:CA (THR)         
            68.22                A|63:NE2 (GLN)       
            68.22                B|63:NE2 (GLN)       
            66.82                B|234:CE (LYS)       
            66.82                A|234:CE (LYS)       
            66.42                A|7:C (THR)          
            66.29                B|156:OD1 (ASP)      
            66.29                A|156:OD1 (ASP)      
            65.37                B|178:OE1 (GLU)      
            64.99                B|99:OG1 (THR)       
            64.99                A|99:OG1 (THR)       
            64.64                B|178:OE2 (GLU)      
            63.74                A|183:O (SER)        
            62.38                A|14:CE2 (TYR)       
            62.38                B|14:CE2 (TYR)       
            61.45                A|22:CD (LYS)        
            61.45                B|22:CD (LYS)        
            61.14                B|181:OE2 (GLU)      
            61.14                A|181:OE2 (GLU)      
            60.98                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.295
       120.1     B|90:CD(PRO)        
       115.4     A|38:CB(PRO)        
       111.3     A|89:CD(GLU)        
       103.9     A|90:CG(PRO)        
        98.4     B|9:CZ(ARG)         
        96.2     A|89:CG(GLU)        
        91.0     B|187:N(PRO)        
        90.0     B|9:NH2(ARG)        
        89.6     A|90:CD(PRO)        
        88.6     A|90:CB(PRO)        
        87.9     B|89:C(GLU)         
        87.8     B|90:N(PRO)         
        86.9     B|187:CD(PRO)       
        81.7     A|89:OE2(GLU)       
        81.5     B|19:CD(PRO)        
        71.0     B|186:C(HIS)        
        65.7     A|90:CA(PRO)        
        65.6     B|216:CD(PRO)       
        65.0     A|87:CG(PRO)        
        64.4     B|215:C(LEU)        
        63.2     B|216:N(PRO)        
        63.0     B|18:CA(VAL)        
        61.0     B|9:NH1(ARG)        
        60.7     A|87:CD(PRO)        
        58.3     A|89:OE1(GLU)       
        58.1     A|38:CG(PRO)        
        57.7     B|22:NZ(LYS)        
        57.6     B|89:O(GLU)         
        53.7     B|89:CA(GLU)        
        51.5     B|19:CG(PRO)        
        51.2     A|38:CA(PRO)        
        51.0     A|86:C(ASP)         
        50.9     B|18:C(VAL)         
        50.4     B|187:CA(PRO)       
        49.3     A|86:O(ASP)         
        49.1     A|187:CD(PRO)       
        48.0     B|19:N(PRO)         
        44.2     B|13:OE2(GLU)       
        44.0     A|13:OE1(GLU)       
        43.4     B|22:CE(LYS)        
        43.0     A|22:NZ(LYS)        
        41.4     A|87:N(PRO)         
        40.1     A|22:CE(LYS)        
        39.8     B|13:CD(GLU)        
        39.7     A|90:N(PRO)         
        39.5     B|90:CA(PRO)        
        39.2     A|187:N(PRO)        
        38.1     A|86:CA(ASP)        
        36.5     A|86:CG(ASP)        
        36.4     A|187:CA(PRO)       
        35.6     B|215:O(LEU)        
        35.4     A|186:O(HIS)        
        35.2     A|13:CD(GLU)        
        34.9     A|186:CA(HIS)       
        33.7     A|186:C(HIS)        
        33.6     A|90:C(PRO)         
        32.2     A|10:CD(PRO)        
        31.4     B|9:NE(ARG)         
        31.3     A|38:CD(PRO)        
        31.1     A|87:O(PRO)         
        30.8     A|89:CB(GLU)        
        28.5     A|86:OD1(ASP)       
        26.8     A|87:CA(PRO)        
        26.3     B|204:O(ILE)        
        26.0     B|13:CG(GLU)        
        25.7     A|283:NZ(LYS)       
        25.5     A|215:CD2(LEU)      
        25.2     A|216:CD(PRO)       
        24.9     A|204:O(ILE)        
        24.5     B|215:CA(LEU)       
        24.4     A|11:CD(PRO)        
        23.9     B|218:O(GLU)        
        23.5     B|216:CA(PRO)       
        22.6     A|86:CB(ASP)        
        22.5     A|204:CG2(ILE)      
        21.7     B|19:CA(PRO)        
        20.7     B|205:N(GLN)        
        20.6     B|89:CG(GLU)        
        20.4     A|205:N(GLN)        
        20.4     B|10:CD(PRO)        
        20.2     B|204:C(ILE)        
        20.2     A|242:O(THR)        
        20.2     A|220:CG(MET)       
        20.1     A|87:CB(PRO)        
        20.0     B|203:O(GLU)        
        20.0     B|86:C(ASP)         
        19.9     B|186:O(HIS)        
        19.7     B|222:O(PHE)        
        19.4     A|204:C(ILE)        
        19.1     B|93:O(LEU)         
        19.0     A|13:OE2(GLU)       
        19.0     B|204:CG2(ILE)      
        19.0     A|217:O(GLU)        
        18.7     A|203:O(GLU)        
        18.5     A|10:CG(PRO)        
        18.4     A|22:CD(LYS)        
        18.1     B|11:CD(PRO)        
        17.9     B|86:CA(ASP)        
        17.6     A|38:N(PRO)         
        17.3     B|144:CZ(ARG)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
