 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0172       0.878      7268.17       1.541
     ANGL bond angles (degs)        6406       2.000        2.15       1.344     23140.34       3.612
     TORS split-harmonic tors       1049       0.000       24.22       1.548         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.22                  3415.82       3.256
     TRIG.onal planes (angs)         110       2.000      0.0130       0.652        93.45       0.850
     PLAN general plane (angs)       666       5.000      0.0354       1.772     10450.57      15.692
     BCORrelations (angs*2)         4718      20.000       1.911       0.326     10029.25       2.126
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5468       4.000                             72773.31
     CHIRAL (gelly semiharmon)       584       5.000                               152.97
     SIM similarity restraint for NCS and/or TARGET                              10859.79
     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                           8.05 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        14 bond lengths. Worst is    12.4 sigs     1.30 Angs B|90:CD=N (PRO)
 WARNING:        54 bond angles.  Worst is    26.0 sigs    73.90 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:        12 planes.       Worst is    22.5 sigs     0.45 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:       102 idealD contacts. Worst    15.9 sigs     0.50 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0172         2.151  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.300       1.474       0.174       0.014      12.407    B|90:CD=N (PRO)
       1.925       1.506      -0.419       0.039     -10.755    A|90:CB=CG (PRO)
       1.945       1.495      -0.450       0.050      -9.009    A|38:CB=CG (PRO)
       1.088       1.229       0.141       0.019       7.406    A|86:C=O (ASP)
       1.707       1.512      -0.195       0.027      -7.206    A|187:CG=CD (PRO)
       1.655       1.524      -0.131       0.020      -6.536    A|187:CA=C (PRO)
       1.687       1.512      -0.175       0.027      -6.500    A|90:CG=CD (PRO)
       1.602       1.515      -0.087       0.015      -5.816    A|89:CG=CD (GLU)
       1.461       1.336      -0.125       0.023      -5.429    A|185:C(THR)=A|186:N(HIS)
       1.235       1.338       0.103       0.019       5.409    A|86:C(ASP)=A|87:N(PRO)
       1.226       1.495       0.269       0.050       5.384    B|216:CB=CG (PRO)
       1.566       1.459      -0.107       0.020      -5.369    B|215:N=CA (LEU)
       1.677       1.502      -0.175       0.033      -5.309    A|87:CG=CD (PRO)
       1.241       1.495       0.254       0.050       5.081    B|90:CB=CG (PRO)
       1.390       1.326      -0.064       0.013      -4.903    B|9:CZ=NH2 (ARG)
       1.660       1.502      -0.158       0.033      -4.775    B|187:CG=CD (PRO)
       1.401       1.525       0.124       0.026       4.773    A|186:CA=C (HIS)
       1.602       1.486      -0.116       0.025      -4.628    B|22:CE=NZ (LYS)
       1.645       1.525      -0.120       0.026      -4.627    B|89:CA=C (GLU)
       1.634       1.535      -0.099       0.022      -4.496    B|9:CA=CB (ARG)
       1.312       1.229      -0.083       0.019      -4.391    A|215:C=O (LEU)
       1.638       1.525      -0.113       0.026      -4.337    B|9:CA=C (ARG)
       1.545       1.459      -0.086       0.020      -4.307    A|186:N=CA (HIS)
       1.435       1.336      -0.099       0.023      -4.307    B|8:C(SER)=B|9:N(ARG)
       1.398       1.512       0.114       0.027       4.224    B|19:CG=CD (PRO)
       1.607       1.524      -0.083       0.020      -4.161    B|187:CA=C (PRO)
       1.537       1.468      -0.069       0.017      -4.064    A|87:N=CA (PRO)
       1.627       1.525      -0.102       0.026      -3.909    B|18:CA=C (VAL)
       1.385       1.509       0.124       0.032       3.890    A|220:CB=CG (MET)
       1.354       1.506       0.152       0.039       3.888    B|19:CB=CG (PRO)
       1.338       1.249      -0.089       0.023      -3.879    A|86:CG=OD1 (ASP)
       1.601       1.533      -0.068       0.018      -3.804    B|19:CA=CB (PRO)
       1.601       1.533      -0.068       0.018      -3.788    A|90:CA=CB (PRO)
       1.627       1.502      -0.125       0.033      -3.784    B|90:CG=CD (PRO)
       1.599       1.524      -0.075       0.020      -3.763    B|87:CA=C (PRO)
       1.622       1.543      -0.079       0.021      -3.745    B|18:CA=CB (VAL)
       1.598       1.524      -0.074       0.020      -3.712    B|10:CA=C (PRO)
       1.429       1.525       0.096       0.026       3.704    B|203:CA=C (GLU)
       1.429       1.525       0.096       0.026       3.679    A|203:CA=C (GLU)
       1.431       1.525       0.094       0.026       3.624    A|217:CA=C (GLU)
       1.403       1.338      -0.065       0.019      -3.410    B|10:C(PRO)=B|11:N(PRO)
       1.455       1.533       0.078       0.023       3.395    B|215:CA=CB (LEU)
       1.293       1.229      -0.064       0.019      -3.369    A|18:C=O (VAL)
       1.390       1.514       0.124       0.037       3.355    B|104:CG=CD2 (LEU)
       1.607       1.535      -0.072       0.022      -3.295    B|89:CA=CB (GLU)
       1.520       1.474      -0.046       0.014      -3.290    A|38:CD=N (PRO)
       1.400       1.338      -0.062       0.019      -3.271    A|10:C(PRO)=A|11:N(PRO)
       1.440       1.525       0.085       0.026       3.261    A|86:CA=C (ASP)
       1.443       1.525       0.082       0.026       3.162    B|13:CA=C (GLU)
       1.396       1.459       0.063       0.020       3.155    A|218:N=CA (GLU)
       1.398       1.338      -0.060       0.019      -3.146    B|9:C(ARG)=B|10:N(PRO)
       1.521       1.468      -0.053       0.017      -3.145    A|90:N=CA (PRO)
       1.291       1.228      -0.063       0.020      -3.140    A|10:C=O (PRO)
       1.610       1.529      -0.081       0.026      -3.110    B|154:CA=CB (THR)
       1.397       1.338      -0.059       0.019      -3.107    A|18:C(VAL)=A|19:N(PRO)
       1.586       1.524      -0.062       0.020      -3.089    A|11:CA=C (PRO)
       1.602       1.521      -0.081       0.027      -3.018    B|9:CB=CG (ARG)
       1.395       1.338      -0.057       0.019      -3.007    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      73.896     128.400      54.504       2.100      25.954    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      80.583     128.400      47.817       2.100      22.770    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      81.333     111.700      30.367       1.400      21.691    B|187:CA=N=CD (PRO)
     150.149     119.300     -30.849       1.500     -20.566    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      94.410     128.400      33.990       2.100      16.185    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      79.680     103.200      23.520       1.500      15.680    A|87:CG=CD=N (PRO)
      88.503     120.600      32.097       2.200      14.589    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      94.160     111.500      17.340       1.400      12.386    B|19:CA=N=CD (PRO)
      95.078     120.100      25.022       2.100      11.915    B|215:CA=C=O (LEU)
     100.916     121.100      20.184       1.900      10.623    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      92.096     103.800      11.704       1.200       9.753    A|187:CG=CD=N (PRO)
     143.240     121.700     -21.540       2.500      -8.616    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     147.040     127.000     -20.040       2.400      -8.350    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
      88.526     111.000      22.474       2.700       8.324    B|185:N=CA=C (THR)
      90.770     112.100      21.330       2.600       8.204    A|216:N=CA=C (PRO)
      86.770     105.400      18.630       2.300       8.100    B|19:CB=CG=CD (PRO)
      90.332     111.000      20.668       2.700       7.655    B|218:N=CA=C (GLU)
     130.467     119.300     -11.167       1.500      -7.444    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     104.711     120.100      15.389       2.100       7.328    B|86:CA=C=O (ASP)
     133.542     114.200     -19.342       2.700      -7.164    A|89:CB=CG=CD (GLU)
     139.322     121.700     -17.622       2.500      -7.049    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     116.820     120.300       3.480       0.500       6.961    B|9:NE=CZ=NH2 (ARG)
     138.265     121.700     -16.565       2.500      -6.626    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     129.174     119.300      -9.874       1.500      -6.583    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     102.604     111.500       8.896       1.400       6.354    A|187:CA=N=CD (PRO)
     123.460     120.300      -3.160       0.500      -6.320    B|9:NE=CZ=NH1 (ARG)
      99.487     117.100      17.613       2.800       6.290    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
      94.561     111.000      16.439       2.700       6.089    B|222:N=CA=C (PHE)
     136.759     121.700     -15.059       2.500      -6.023    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     136.416     121.700     -14.716       2.500      -5.886    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      95.321     111.000      15.679       2.700       5.807    B|155:N=CA=C (TRP)
      97.153     112.100      14.947       2.600       5.749    A|90:N=CA=C (PRO)
     131.908     121.100     -10.808       1.900      -5.689    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     100.434     110.600      10.166       1.800       5.648    A|186:N=CA=CB (HIS)
      95.779     111.000      15.221       2.700       5.638    A|204:N=CA=C (ILE)
      96.066     111.000      14.934       2.700       5.531    A|86:N=CA=C (ASP)
     103.969     111.700       7.731       1.400       5.522    B|216:CA=N=CD (PRO)
      96.545     111.000      14.455       2.700       5.354    B|204:N=CA=C (ILE)
      96.671     111.000      14.329       2.700       5.307    A|242:N=CA=C (THR)
     134.966     121.700     -13.266       2.500      -5.306    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     108.990     120.100      11.110       2.100       5.290    A|186:CA=C=O (HIS)
     104.356     111.700       7.344       1.400       5.246    B|11:CA=N=CD (PRO)
      99.909     110.400      10.491       2.000       5.245    B|208:N=CA=CB (LEU)
     102.426     117.100      14.674       2.800       5.241    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     131.738     117.100     -14.638       2.800      -5.228    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     104.389     111.700       7.311       1.400       5.222    B|10:CA=N=CD (PRO)
     111.296     121.100       9.804       1.900       5.160    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     134.502     121.700     -12.802       2.500      -5.121    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     134.494     121.700     -12.794       2.500      -5.118    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     134.480     121.700     -12.780       2.500      -5.112    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.423     121.700     -12.723       2.500      -5.089    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     134.409     121.700     -12.709       2.500      -5.084    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     104.628     111.700       7.072       1.400       5.052    B|90:CA=N=CD (PRO)
     134.266     121.700     -12.566       2.500      -5.026    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     134.151     121.700     -12.451       2.500      -4.980    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
      99.194     112.100      12.906       2.600       4.964    B|19:N=CA=C (PRO)
     133.824     121.700     -12.124       2.500      -4.850    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     104.922     111.700       6.778       1.400       4.842    A|11:CA=N=CD (PRO)
     118.242     128.400      10.158       2.100       4.837    B|86:C(ASP)=B|87:N(PRO)=B|87:CD(PRO)
      99.864     112.100      12.236       2.600       4.706    A|187:N=CA=C (PRO)
      94.610     105.400      10.790       2.300       4.691    A|90:CB=CG=CD (PRO)
     137.954     127.000     -10.954       2.400      -4.564    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     104.435     117.100      12.665       2.800       4.523    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     133.006     121.700     -11.306       2.500      -4.522    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     102.575     111.600       9.025       2.000       4.512    B|204:CB=CA=C (ILE)
     118.709     110.600      -8.109       1.800      -4.505    B|86:N=CA=CB (ASP)
     132.929     121.700     -11.229       2.500      -4.492    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     132.920     121.700     -11.220       2.500      -4.488    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     109.897     103.200      -6.697       1.500      -4.465    B|90:CG=CD=N (PRO)
     132.857     121.700     -11.157       2.500      -4.463    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     121.924     111.700     -10.224       2.300      -4.445    B|22:CD=CE=NZ (LYS)
     132.801     121.700     -11.101       2.500      -4.441    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
      99.087     111.000      11.913       2.700       4.412    B|93:N=CA=C (LEU)
      89.300     106.500      17.200       3.900       4.410    B|187:CB=CG=CD (PRO)
      99.199     111.000      11.801       2.700       4.371    A|217:N=CA=C (GLU)
      99.250     111.000      11.750       2.700       4.352    A|186:N=CA=C (HIS)
     137.496     128.400      -9.096       2.100      -4.331    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
     132.511     121.700     -10.811       2.500      -4.324    B|17:C(GLY)=B|18:N(VAL)=B|18:CA(VAL)
     117.751     111.700      -6.051       1.400      -4.322    A|38:CA=N=CD (PRO)
     119.382     128.400       9.018       2.100       4.294    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
     102.912     110.600       7.688       1.800       4.271    B|94:N=CA=CB (GLU)
     102.093     111.400       9.307       2.200       4.231    B|204:CG1=CB=CG2 (ILE)
      99.594     111.000      11.406       2.700       4.224    A|59:N=CA=C (ASP)
     132.260     121.700     -10.560       2.500      -4.224    A|214:C(SER)=A|215:N(LEU)=A|215:CA(LEU)
     102.999     110.600       7.601       1.800       4.223    B|205:N=CA=CB (GLN)
     132.245     121.700     -10.545       2.500      -4.218    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     132.020     121.700     -10.320       2.500      -4.128    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     111.446     120.100       8.654       2.100       4.121    B|89:CA=C=O (GLU)
     103.191     110.600       7.409       1.800       4.116    B|121:N=CA=CB (GLN)
      96.992     104.800       7.808       1.900       4.109    A|87:CA=CB=CG (PRO)
     122.087     111.000     -11.087       2.700      -4.106    B|18:N=CA=C (VAL)
     131.957     121.700     -10.257       2.500      -4.103    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     131.956     121.700     -10.256       2.500      -4.102    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     131.952     121.700     -10.252       2.500      -4.101    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     100.549     111.600      11.051       2.700       4.093    A|242:CB=CA=C (THR)
     103.271     110.600       7.329       1.800       4.071    A|218:N=CA=CB (GLU)
     100.016     111.000      10.984       2.700       4.068    B|59:N=CA=C (ASP)
     128.593     120.100      -8.493       2.100      -4.044    A|215:CA=C=O (LEU)
     101.601     112.100      10.499       2.600       4.038    A|10:N=CA=C (PRO)
     118.417     110.400      -8.017       2.000      -4.009    B|89:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.410      90.000      87.590      20.000       4.379    A|81:CA=CB=CG=CD1 (PHE)
       6.563      90.000      83.437      20.000       4.172    B|81:CA=CB=CG=CD1 (PHE)
       6.721      90.000      83.279      20.000       4.164    B|53:CA=CB=CG=CD1 (TRP)
       6.865      90.000      83.135      20.000       4.157    A|53:CA=CB=CG=CD1 (TRP)
     120.251     180.000      59.749      15.000       3.983    B|94:CA=CB=CG=CD (GLU)
     119.748      60.000     -59.748      15.000      -3.983    B|154:N=CA=CB=CG2 (THR)
    -119.420     -60.000      59.420      15.000       3.961    B|31:N=CA=CB=CG (LEU)
    -118.778     -60.000      58.778      15.000       3.919    A|58:CA=CB=CG=CD2 (LEU)
    -118.337     -60.000      58.337      15.000       3.889    A|184:N=CA=CB=CG (ARG)
       1.720      60.000      58.280      15.000       3.885    B|31:CA=CB=CG=CD2 (LEU)
    -122.162    -180.000     -57.838      15.000      -3.856    A|234:CA=CB=CG=CD (LYS)
      -2.176     -60.000     -57.824      15.000      -3.855    B|230:CG=CD=CE=NZ (LYS)
    -117.816     -60.000      57.816      15.000       3.854    B|13:CA=CB=CG=CD (GLU)
    -122.241    -180.000     -57.759      15.000      -3.851    A|181:N=CA=CB=CG (GLU)
     117.544      60.000     -57.544      15.000      -3.836    A|283:CG=CD=CE=NZ (LYS)
    -117.199     -60.000      57.199      15.000       3.813    B|260:CB=CG=SD=CE (MET)
     122.909     180.000      57.091      15.000       3.806    A|89:CA=CB=CG=CD (GLU)
     122.933     180.000      57.067      15.000       3.804    B|217:N=CA=CB=CG (GLU)
    -117.062     -60.000      57.062      15.000       3.804    B|209:N=CA=CB=CG (GLU)
     122.958     180.000      57.042      15.000       3.803    B|260:CA=CB=CG=SD (MET)
      14.009      90.000      75.991      20.000       3.800    A|139:CA=CB=CG=CD1 (TYR)
      14.727      90.000      75.273      20.000       3.764    B|139:CA=CB=CG=CD1 (TYR)
     123.960     180.000      56.040      15.000       3.736    B|57:N=CA=CB=CG2 (ILE)
     124.237     180.000      55.763      15.000       3.718    B|122:CG=CD=CE=NZ (LYS)
    -163.849     -90.000      73.849      20.000       3.692    A|186:CA=CB=CG=ND1 (HIS)
    -125.296    -180.000     -54.704      15.000      -3.647    A|106:CA=CB=CG=CD (LYS)
    -114.447     -60.000      54.447      15.000       3.630    A|209:N=CA=CB=CG (GLU)
     125.964     180.000      54.036      15.000       3.602    B|217:CA=CB=CG=CD (GLU)
     126.199     180.000      53.801      15.000       3.587    A|94:CA=CB=CG=CD (GLU)
    -126.464    -180.000     -53.536      15.000      -3.569    B|58:CA=CB=CG=CD2 (LEU)
     126.788     180.000      53.212      15.000       3.547    A|111:CA=CB=CG=CD2 (LEU)
     113.071      60.000     -53.071      15.000      -3.538    B|89:N=CA=CB=CG (GLU)
     112.999      60.000     -52.999      15.000      -3.533    A|147:CA=CB=CG=CD (LYS)
    -112.829     -60.000      52.829      15.000       3.522    B|186:N=CA=CB=CG (HIS)
    -127.592    -180.000     -52.408      15.000      -3.494    A|12:N=CA=CB=CG (LEU)
     127.923     180.000      52.077      15.000       3.472    B|111:CA=CB=CG=CD2 (LEU)
     128.192     180.000      51.808      15.000       3.454    A|204:N=CA=CB=CG2 (ILE)
     128.526     180.000      51.474      15.000       3.432    B|234:CG=CD=CE=NZ (LYS)
    -110.852     -60.000      50.852      15.000       3.390    B|9:N=CA=CB=CG (ARG)
    -129.839    -180.000     -50.161      15.000      -3.344    B|287:N=CA=CB=SG (CYS)
    -129.889    -180.000     -50.111      15.000      -3.341    B|184:CB=CG=CD=NE (ARG)
    -130.080    -180.000     -49.920      15.000      -3.328    A|275:CA=CB=CG=CD (ARG)
    -130.115    -180.000     -49.885      15.000      -3.326    B|182:CA=CB=CG=CD2 (LEU)
    -109.827     -60.000      49.827      15.000       3.322    B|178:N=CA=CB=CG (GLU)
     130.393     180.000      49.607      15.000       3.307    A|289:CA=CB=CG=CD2 (LEU)
    -130.455    -180.000     -49.545      15.000      -3.303    A|287:N=CA=CB=SG (CYS)
     108.880      60.000     -48.880      15.000      -3.259    A|209:CA=CB=CG=CD (GLU)
    -108.730     -60.000      48.730      15.000       3.249    B|41:CA=CB=CG=CD2 (LEU)
     131.362     180.000      48.638      15.000       3.243    A|223:CB=CG=SD=CE (MET)
    -108.511     -60.000      48.511      15.000       3.234    A|206:CB=CG=CD=CE (LYS)
    -131.509    -180.000     -48.491      15.000      -3.233    A|289:N=CA=CB=CG (LEU)
     108.415      60.000     -48.415      15.000      -3.228    B|209:CA=CB=CG=CD (GLU)
    -131.655    -180.000     -48.345      15.000      -3.223    A|182:CA=CB=CG=CD2 (LEU)
    -131.764    -180.000     -48.236      15.000      -3.216    A|60:N=CA=CB=CG (MET)
    -131.943    -180.000     -48.057      15.000      -3.204    B|60:N=CA=CB=CG (MET)
    -131.947    -180.000     -48.053      15.000      -3.204    B|242:N=CA=CB=CG2 (THR)
    -132.040    -180.000     -47.960      15.000      -3.197    B|260:N=CA=CB=CG (MET)
    -107.858     -60.000      47.858      15.000       3.191    A|41:CA=CB=CG=CD2 (LEU)
    -132.161    -180.000     -47.839      15.000      -3.189    B|289:N=CA=CB=CG (LEU)
    -107.838     -60.000      47.838      15.000       3.189    B|206:CB=CG=CD=CE (LYS)
     132.984     180.000      47.016      15.000       3.134    B|147:CA=CB=CG=CD (LYS)
    -133.147    -180.000     -46.853      15.000      -3.124    A|184:CB=CG=CD=NE (ARG)
    -106.776     -60.000      46.776      15.000       3.118    B|181:CA=CB=CG=CD (GLU)
    -133.967    -180.000     -46.033      15.000      -3.069    A|151:N=CA=CB=CG (GLU)
     134.253     180.000      45.747      15.000       3.050    B|174:CA=CB=CG=CD (GLN)
    -134.341    -180.000     -45.659      15.000      -3.044    B|275:CA=CB=CG=CD (ARG)
     134.419     180.000      45.581      15.000       3.039    A|266:N=CA=CB=CG2 (THR)
    -105.514     -60.000      45.514      15.000       3.034    A|230:N=CA=CB=CG (LYS)
     134.711     180.000      45.289      15.000       3.019    A|234:N=CA=CB=CG (LYS)
    -105.243     -60.000      45.243      15.000       3.016    A|93:CA=CB=CG=CD2 (LEU)
    -105.160     -60.000      45.160      15.000       3.011    B|181:N=CA=CB=CG (GLU)
     105.094      60.000     -45.094      15.000      -3.006    B|205:CA=CB=CG=CD (GLN)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.450       0.020      22.521    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.264       0.020      13.212    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.236       0.020      11.790    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.222       0.020      11.124    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.200       0.020      10.003    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.149       0.020       7.466    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.141       0.020       7.034    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.129       0.020       6.471    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.110       0.020       5.514    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.110       0.020       5.499    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.105       0.020       5.244    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.102       0.020       5.117    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.097       0.020       4.830    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.089       0.020       4.448    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.087       0.020       4.366    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.077       0.020       3.861    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.071       0.020       3.574    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.070       0.020       3.487    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.069       0.020       3.436    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.067       0.020       3.362    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.066       0.020       3.307    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.065       0.020       3.248    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.064       0.020       3.200    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.063       0.020       3.155    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.063       0.020       3.132    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.062       0.020       3.114    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.062       0.020       3.085    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.061       0.020       3.053    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.496       3.670       3.174       0.200      15.871    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.733       3.440       2.707       0.200      13.536    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.972       3.670       2.698       0.200      13.490    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.194       3.840       2.646       0.200      13.230    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.970       3.520       2.550       0.200      12.748    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.353       3.840       2.487       0.200      12.435    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.195       3.670       2.475       0.200      12.377    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.438       2.820       2.382       0.200      11.912    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.155       3.520       2.365       0.200      11.825    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.214       3.520       2.306       0.200      11.530    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.537       3.670       2.133       0.200      10.667    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.239       3.350       2.111       0.200      10.555    B|13:CD(GLU)=B|22:NZ(LYS)
       1.390       3.470       2.080       0.200      10.399    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.606       3.670       2.064       0.200      10.320    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.464       3.520       2.056       0.200      10.278    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.426       3.440       2.014       0.200      10.069    A|13:OE1(GLU)=A|22:CE(LYS)
       1.445       3.440       1.995       0.200       9.974    B|13:OE2(GLU)=B|22:CE(LYS)
       1.672       3.570       1.898       0.200       9.489    B|18:CA(VAL)=B|19:CD(PRO)
       1.812       3.700       1.888       0.200       9.441    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.675       3.550       1.875       0.200       9.373    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.403       3.270       1.867       0.200       9.334    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.595       3.440       1.845       0.200       9.225    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.596       3.440       1.844       0.200       9.222    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.520       3.350       1.830       0.200       9.152    A|13:CD(GLU)=A|22:NZ(LYS)
       2.040       3.870       1.830       0.200       9.150    B|18:CA(VAL)=B|19:CG(PRO)
       1.620       3.440       1.820       0.200       9.098    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.059       3.840       1.781       0.200       8.907    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.897       3.670       1.773       0.200       8.864    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.792       3.520       1.728       0.200       8.639    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.981       3.700       1.719       0.200       8.596    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.834       3.550       1.716       0.200       8.578    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.331       3.040       1.709       0.200       8.547    A|86:O(ASP)=A|87:O(PRO)
       1.744       3.440       1.696       0.200       8.481    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.417       3.040       1.623       0.200       8.116    B|203:O(GLU)=B|204:O(ILE)
       1.823       3.440       1.617       0.200       8.083    A|13:OE1(GLU)=A|22:CD(LYS)
       1.223       2.820       1.597       0.200       7.987    A|13:OE2(GLU)=A|22:NZ(LYS)
       2.250       3.840       1.590       0.200       7.948    B|89:CG(GLU)=B|90:CD(PRO)
       1.964       3.540       1.576       0.200       7.881    A|204:CG2(ILE)=A|205:N(GLN)
       2.293       3.860       1.567       0.200       7.835    A|215:CD2(LEU)=A|220:CG(MET)
       1.517       3.040       1.523       0.200       7.617    A|203:O(GLU)=A|204:O(ILE)
       2.154       3.670       1.516       0.200       7.578    B|13:CD(GLU)=B|22:CE(LYS)
       1.859       3.350       1.491       0.200       7.455    A|279:CG(ASP)=A|283:NZ(LYS)
       1.863       3.350       1.487       0.200       7.433    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.054       3.540       1.486       0.200       7.428    B|204:CG2(ILE)=B|205:N(GLN)
       1.710       3.190       1.480       0.200       7.400    B|215:O(LEU)=B|216:CD(PRO)
       2.056       3.520       1.464       0.200       7.322    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.751       3.200       1.449       0.200       7.244    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.681       3.120       1.439       0.200       7.197    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.413       3.820       1.407       0.200       7.034    A|215:CD2(LEU)=A|220:SD(MET)
       2.446       3.840       1.394       0.200       6.972    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.965       3.350       1.385       0.200       6.926    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.471       3.840       1.369       0.200       6.845    B|13:CG(GLU)=B|22:CE(LYS)
       1.680       3.040       1.360       0.200       6.802    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.502       3.860       1.358       0.200       6.789    B|18:CG1(VAL)=B|19:CG(PRO)
       2.314       3.670       1.356       0.200       6.781    A|13:CD(GLU)=A|22:CE(LYS)
       2.487       3.840       1.353       0.200       6.764    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.092       3.440       1.348       0.200       6.738    A|214:O(SER)=A|216:CD(PRO)
       1.695       3.040       1.345       0.200       6.725    A|241:O(THR)=A|242:O(THR)
       1.852       3.190       1.338       0.200       6.690    B|186:O(HIS)=B|187:CD(PRO)
       2.104       3.440       1.336       0.200       6.682    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.107       3.440       1.333       0.200       6.666    B|7:O(THR)=B|11:CD(PRO)
       1.861       3.190       1.329       0.200       6.644    B|89:O(GLU)=B|90:CD(PRO)
       1.716       3.040       1.324       0.200       6.622    B|216:O(PRO)=B|218:O(GLU)
       1.730       3.040       1.310       0.200       6.548    B|92:O(GLY)=B|93:O(LEU)
       2.594       3.870       1.276       0.200       6.379    B|18:CB(VAL)=B|19:CG(PRO)
       1.765       3.040       1.275       0.200       6.373    B|219:O(THR)=B|222:O(PHE)
       2.251       3.520       1.269       0.200       6.346    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.620       3.880       1.260       0.200       6.298    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.599       3.840       1.241       0.200       6.207    A|10:CD(PRO)=A|11:CD(PRO)
       1.581       2.820       1.239       0.200       6.193    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.504       2.740       1.236       0.200       6.182    B|14:OH(TYR)=B|166:OE2(GLU)
       2.288       3.520       1.232       0.200       6.159    B|13:CG(GLU)=B|22:NZ(LYS)
       2.221       3.440       1.219       0.200       6.093    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.822       3.040       1.218       0.200       6.089    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.258       3.470       1.212       0.200       6.061    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.366       3.570       1.204       0.200       6.020    A|86:CA(ASP)=A|87:CD(PRO)
       2.379       3.570       1.191       0.200       5.957    B|89:CA(GLU)=B|90:CD(PRO)
       2.331       3.520       1.189       0.200       5.945    A|217:CG(GLU)=A|218:N(GLU)
       2.340       3.520       1.180       0.200       5.901    B|18:N(VAL)=B|19:CD(PRO)
       2.660       3.840       1.180       0.200       5.899    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.276       3.440       1.164       0.200       5.820    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       2.107       3.270       1.163       0.200       5.817    B|203:C(GLU)=B|204:O(ILE)
       1.660       2.820       1.160       0.200       5.800    A|13:OE1(GLU)=A|22:NZ(LYS)
       1.591       2.740       1.149       0.200       5.745    A|14:OH(TYR)=A|166:OE2(GLU)
       1.903       3.040       1.137       0.200       5.686    B|29:O(GLY)=B|30:O(PRO)
       2.534       3.670       1.136       0.200       5.681    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.305       3.440       1.135       0.200       5.676    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.147       3.270       1.123       0.200       5.616    A|86:C(ASP)=A|87:O(PRO)
       2.735       3.840       1.105       0.200       5.526    B|89:CB(GLU)=B|90:CD(PRO)
       2.427       3.520       1.093       0.200       5.466    A|9:N(ARG)=A|10:CD(PRO)
       2.178       3.270       1.092       0.200       5.461    A|203:C(GLU)=A|204:O(ILE)
       2.377       3.460       1.083       0.200       5.416    A|57:O=CG2 (ILE)
       2.760       3.840       1.080       0.200       5.401    B|13:CG(GLU)=B|22:CD(LYS)
       2.194       3.270       1.076       0.200       5.379    A|86:O(ASP)=A|87:C(PRO)
       2.374       3.440       1.066       0.200       5.332    B|207:O(ILE)=B|210:CB(PHE)
       2.791       3.840       1.049       0.200       5.246    A|10:CG(PRO)=A|11:CD(PRO)
       2.335       3.370       1.035       0.200       5.176    B|187:C=CD (PRO)
       2.837       3.870       1.033       0.200       5.163    B|7:CB(THR)=B|10:CG(PRO)
       2.499       3.520       1.021       0.200       5.106    B|184:CG=NH1 (ARG)
       2.253       3.270       1.017       0.200       5.087    A|241:C(THR)=A|242:O(THR)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -23.296      -0.470      22.826       6.380       3.578    B|10:C=O (PRO)
     -20.189      -0.470      19.719       6.380       3.091    B|9:C=O (ARG)
 

  Have      0 atom centres with inverted chirality and 
            5 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   -10.534   -25.000   -14.466     3.000    -4.822  (half harmonic - active)
                                             B|86:CA     ASP     1.00    56.77
                                              B|86:N     ASP     1.00    54.42
                                             B|86:CB     ASP     1.00    57.08
                                              B|86:C     ASP     1.00    68.45
  
 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)
             5.29                B|178:CB (GLU)       
             5.01                B|178:O (GLU)        
             4.57                A|183:OG (SER)       
             4.50                B|18:O (VAL)         
             4.34                A|18:O (VAL)         
             4.09                B|104:CG (LEU)       
             4.04                A|104:CG (LEU)       
             3.97                A|183:CB (SER)       
             3.74                A|99:OG1 (THR)       
             3.73                A|156:N (ASP)        
             3.71                B|156:N (ASP)        
             3.65                B|92:CA (GLY)        
             3.65                B|207:CG1 (ILE)      
             3.60                A|289:CD1 (LEU)      
             3.60                B|289:CD1 (LEU)      
             3.59                B|272:O (GLN)        
             3.59                B|23:O (TYR)         
             3.56                A|272:O (GLN)        
             3.56                B|207:C (ILE)        
             3.55                A|92:CA (GLY)        
             3.44                B|99:OG1 (THR)       
             3.41                A|23:O (TYR)         
             3.39                B|207:CB (ILE)       
             3.37                A|18:CA (VAL)        
             3.34                A|18:C (VAL)         
             3.33                A|92:O (GLY)         
             3.33                B|207:CD1 (ILE)      
             3.28                B|92:O (GLY)         
             3.25                B|252:CD1 (ILE)      
             3.17                B|18:CA (VAL)        
             3.12                B|207:N (ILE)        
             3.03                B|147:CD (LYS)       
             3.03                B|18:C (VAL)         
             3.01                A|147:CD (LYS)       
 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
            99.10                B|35:CG (GLN)        
            99.10                A|35:CG (GLN)        
            98.92                A|23:OH (TYR)        
            98.92                B|23:OH (TYR)        
            95.01                A|154:CG2 (THR)      
            95.01                B|154:CG2 (THR)      
            93.56                A|154:OG1 (THR)      
            93.56                B|154:OG1 (THR)      
            92.64                B|177:NE2 (GLN)      
            92.64                A|177:NE2 (GLN)      
            91.76                B|26:OE2 (GLU)       
            91.76                A|26:OE2 (GLU)       
            91.46                B|177:OE1 (GLN)      
            91.46                A|177:OE1 (GLN)      
            88.64                B|181:OE1 (GLU)      
            88.64                A|181:OE1 (GLU)      
            87.79                B|35:OE1 (GLN)       
            87.79                A|35:OE1 (GLN)       
            87.65                A|104:CD2 (LEU)      
            87.65                B|104:CD2 (LEU)      
            87.26                A|234:CG (LYS)       
            87.26                B|234:CG (LYS)       
            86.89                A|260:CG (MET)       
            86.89                B|260:CG (MET)       
            86.11                A|63:OE1 (GLN)       
            86.11                B|63:OE1 (GLN)       
            85.96                A|283:NZ (LYS)       
            85.96                B|283:NZ (LYS)       
            85.90                B|260:CE (MET)       
            85.90                A|260:CE (MET)       
            85.89                B|104:CD1 (LEU)      
            85.89                A|104:CD1 (LEU)      
            84.42                A|181:CD (GLU)       
            84.42                B|181:CD (GLU)       
            83.64                B|22:CG (LYS)        
            83.64                A|22:CG (LYS)        
            83.26                B|234:CD (LYS)       
            83.26                A|234:CD (LYS)       
            82.65                A|7:O (THR)          
            78.66                B|207:O (ILE)        
            77.94                B|26:OE1 (GLU)       
            77.94                A|26:OE1 (GLU)       
            76.55                B|22:CE (LYS)        
            76.55                A|22:CE (LYS)        
            76.52                A|35:NE2 (GLN)       
            76.52                B|35:NE2 (GLN)       
            74.56                A|234:NZ (LYS)       
            74.56                B|234:NZ (LYS)       
            68.64                B|151:OE1 (GLU)      
            68.64                A|151:OE1 (GLU)      
            67.46                A|63:NE2 (GLN)       
            67.46                B|63:NE2 (GLN)       
            66.00                A|7:CA (THR)         
            65.94                B|178:OE1 (GLU)      
            65.85                A|234:CE (LYS)       
            65.85                B|234:CE (LYS)       
            65.39                B|178:OE2 (GLU)      
            64.07                A|156:OD1 (ASP)      
            64.07                B|156:OD1 (ASP)      
            63.98                A|7:C (THR)          
            63.23                A|183:O (SER)        
            62.00                B|178:CD (GLU)       
            60.40                B|181:OE2 (GLU)      
            60.40                A|181:OE2 (GLU)      
            60.25                B|22:CD (LYS)        
            60.25                A|22:CD (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.096
       117.8     B|90:CD(PRO)        
       111.3     A|38:CB(PRO)        
       109.7     A|89:CD(GLU)        
       109.4     A|90:CG(PRO)        
        92.5     B|9:NH2(ARG)        
        92.1     B|90:N(PRO)         
        86.2     A|89:CG(GLU)        
        86.0     A|90:CB(PRO)        
        84.3     B|89:C(GLU)         
        83.5     A|89:OE2(GLU)       
        81.9     B|187:N(PRO)        
        80.7     B|9:CZ(ARG)         
        78.1     A|90:CD(PRO)        
        74.4     B|187:CD(PRO)       
        69.6     A|87:CG(PRO)        
        63.6     B|19:CD(PRO)        
        61.0     B|186:C(HIS)        
        57.2     A|38:CG(PRO)        
        54.8     B|187:CA(PRO)       
        52.8     A|89:OE1(GLU)       
        52.6     A|90:CA(PRO)        
        52.5     B|22:NZ(LYS)        
        52.4     B|89:O(GLU)         
        51.6     B|9:NH1(ARG)        
        49.6     B|215:C(LEU)        
        47.2     B|18:CA(VAL)        
        47.1     B|89:CA(GLU)        
        43.9     B|13:OE2(GLU)       
        43.7     A|38:CA(PRO)        
        43.4     B|90:CA(PRO)        
        40.3     B|19:CG(PRO)        
        40.3     B|216:N(PRO)        
        39.8     B|215:O(LEU)        
        39.0     A|87:CD(PRO)        
        37.1     B|22:CE(LYS)        
        37.1     A|187:CD(PRO)       
        37.1     B|19:N(PRO)         
        35.8     B|216:CD(PRO)       
        35.5     A|13:OE1(GLU)       
        35.1     A|86:O(ASP)         
        34.1     A|90:N(PRO)         
        32.5     B|18:C(VAL)         
        32.3     B|13:CD(GLU)        
        32.3     A|86:CG(ASP)        
        31.4     A|22:NZ(LYS)        
        30.2     A|86:C(ASP)         
        29.4     A|87:N(PRO)         
        28.6     A|87:O(PRO)         
        27.6     A|22:CE(LYS)        
        27.1     A|38:CD(PRO)        
        26.3     A|90:C(PRO)         
        26.2     A|13:CD(GLU)        
        26.2     A|89:CB(GLU)        
        26.1     B|215:CA(LEU)       
        25.5     A|187:N(PRO)        
        25.4     B|19:CA(PRO)        
        25.4     A|10:CD(PRO)        
        25.0     A|86:CA(ASP)        
        25.0     B|9:NE(ARG)         
        24.6     A|86:OD1(ASP)       
        24.0     A|186:CA(HIS)       
        23.6     A|187:CA(PRO)       
        22.7     A|186:O(HIS)        
        22.1     B|204:O(ILE)        
        21.7     B|13:CG(GLU)        
        21.5     A|215:CD2(LEU)      
        21.1     A|204:O(ILE)        
        20.8     B|218:O(GLU)        
        20.1     A|186:C(HIS)        
        19.9     A|283:NZ(LYS)       
        19.5     A|204:CG2(ILE)      
        19.5     A|11:CD(PRO)        
        19.5     A|216:CD(PRO)       
        19.1     A|205:N(GLN)        
        18.8     B|222:O(PHE)        
        18.7     B|86:C(ASP)         
        18.6     B|216:CA(PRO)       
        18.1     B|205:N(GLN)        
        17.8     A|220:CG(MET)       
        17.7     A|242:O(THR)        
        17.7     A|215:C(LEU)        
        17.2     B|203:O(GLU)        
        17.0     B|10:C(PRO)         
        17.0     B|89:CG(GLU)        
        17.0     A|217:O(GLU)        
        16.9     B|93:O(LEU)         
        16.9     A|86:CB(ASP)        
        16.9     A|87:CA(PRO)        
        16.6     A|216:C(PRO)        
        16.3     A|87:CB(PRO)        
        16.2     B|204:C(ILE)        
        15.9     B|216:O(PRO)        
        15.8     A|204:C(ILE)        
        15.5     A|203:O(GLU)        
        15.4     B|204:CG2(ILE)      
        15.1     B|11:CD(PRO)        
        15.1     B|86:CA(ASP)        
        14.9     B|10:CD(PRO)        
        14.8     B|186:CA(HIS)       
        14.7     B|22:CD(LYS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
