 
 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      7322.32       1.552
     ANGL bond angles (degs)        6406       2.000        2.19       1.367     23938.98       3.737
     TORS split-harmonic tors       1049       0.000       24.29       1.552         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.29                  3429.56       3.269
     TRIG.onal planes (angs)         110       2.000      0.0129       0.644        91.11       0.828
     PLAN general plane (angs)       666       5.000      0.0368       1.842     11293.68      16.957
     BCORrelations (angs*2)         4718      20.000       1.996       0.341     10945.60       2.320
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5481       4.000                             75901.17
     CHIRAL (gelly semiharmon)       584       5.000                               142.42
     SIM similarity restraint for NCS and/or TARGET                              11173.87
     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                           8.02 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        14 bond lengths. Worst is    11.1 sigs     1.32 Angs B|90:CD=N (PRO)
 WARNING:        51 bond angles.  Worst is    26.2 sigs    73.29 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:        11 planes.       Worst is    22.7 sigs     0.45 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:       110 idealD contacts. Worst    16.3 sigs     0.40 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0173         2.188  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.319       1.474       0.155       0.014      11.062    B|90:CD=N (PRO)
       1.904       1.506      -0.398       0.039     -10.216    A|90:CB=CG (PRO)
       1.937       1.495      -0.442       0.050      -8.832    A|38:CB=CG (PRO)
       1.738       1.512      -0.226       0.027      -8.357    A|90:CG=CD (PRO)
       1.081       1.229       0.148       0.019       7.789    A|86:C=O (ASP)
       1.717       1.512      -0.205       0.027      -7.579    A|187:CG=CD (PRO)
       1.207       1.338       0.131       0.019       6.900    A|86:C(ASP)=A|87:N(PRO)
       1.600       1.515      -0.085       0.015      -5.637    A|89:CG=CD (GLU)
       1.671       1.525      -0.146       0.026      -5.600    B|89:CA=C (GLU)
       1.215       1.495       0.280       0.050       5.593    B|216:CB=CG (PRO)
       1.634       1.524      -0.110       0.020      -5.524    A|187:CA=C (PRO)
       1.614       1.486      -0.128       0.025      -5.137    B|22:CE=NZ (LYS)
       1.657       1.525      -0.132       0.026      -5.076    B|18:CA=C (VAL)
       1.560       1.459      -0.101       0.020      -5.030    B|215:N=CA (LEU)
       1.639       1.535      -0.104       0.022      -4.748    B|9:CA=CB (ARG)
       1.655       1.502      -0.153       0.033      -4.640    B|187:CG=CD (PRO)
       1.264       1.495       0.231       0.050       4.624    B|90:CB=CG (PRO)
       1.442       1.336      -0.106       0.023      -4.612    A|185:C(THR)=A|186:N(HIS)
       1.550       1.459      -0.091       0.020      -4.556    A|186:N=CA (HIS)
       1.351       1.249      -0.102       0.023      -4.448    A|86:CG=OD1 (ASP)
       1.410       1.525       0.115       0.026       4.440    A|186:CA=C (HIS)
       1.632       1.535      -0.097       0.022      -4.391    B|89:CA=CB (GLU)
       1.435       1.336      -0.099       0.023      -4.298    B|8:C(SER)=B|9:N(ARG)
       1.309       1.229      -0.080       0.019      -4.190    A|215:C=O (LEU)
       1.438       1.533       0.095       0.023       4.138    B|215:CA=CB (LEU)
       1.378       1.509       0.131       0.032       4.080    A|220:CB=CG (MET)
       1.605       1.524      -0.081       0.020      -4.069    B|187:CA=C (PRO)
       1.537       1.468      -0.069       0.017      -4.036    A|87:N=CA (PRO)
       1.605       1.524      -0.081       0.020      -4.028    A|90:CA=C (PRO)
       1.629       1.525      -0.104       0.026      -4.004    B|9:CA=C (ARG)
       1.605       1.533      -0.072       0.018      -3.990    A|90:CA=CB (PRO)
       1.352       1.506       0.154       0.039       3.948    B|19:CB=CG (PRO)
       1.604       1.533      -0.071       0.018      -3.942    B|19:CA=CB (PRO)
       1.601       1.524      -0.077       0.020      -3.840    B|87:CA=C (PRO)
       1.627       1.502      -0.125       0.033      -3.782    A|87:CG=CD (PRO)
       1.600       1.524      -0.076       0.020      -3.776    B|10:CA=C (PRO)
       1.427       1.525       0.098       0.026       3.754    A|217:CA=C (GLU)
       1.622       1.543      -0.079       0.021      -3.742    B|18:CA=CB (VAL)
       1.299       1.229      -0.070       0.019      -3.703    A|18:C=O (VAL)
       1.436       1.525       0.089       0.026       3.427    B|203:CA=C (GLU)
       1.436       1.525       0.089       0.026       3.417    A|203:CA=C (GLU)
       1.376       1.506       0.130       0.039       3.337    A|187:CB=CG (PRO)
       1.611       1.521      -0.090       0.027      -3.318    B|9:CB=CG (ARG)
       1.391       1.514       0.123       0.037       3.315    B|104:CG=CD2 (LEU)
       1.394       1.459       0.065       0.020       3.258    A|218:N=CA (GLU)
       1.609       1.502      -0.107       0.033      -3.236    B|90:CG=CD (PRO)
       1.292       1.228      -0.064       0.020      -3.220    A|90:C=O (PRO)
       1.368       1.326      -0.042       0.013      -3.209    B|9:CZ=NH2 (ARG)
       1.588       1.524      -0.064       0.020      -3.192    A|11:CA=C (PRO)
       1.442       1.525       0.083       0.026       3.178    A|205:CA=C (GLN)
       1.520       1.468      -0.052       0.017      -3.050    A|90:N=CA (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      73.288     128.400      55.112       2.100      26.244    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      77.352     128.400      51.048       2.100      24.309    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      80.676     111.700      31.024       1.400      22.160    B|187:CA=N=CD (PRO)
     151.844     119.300     -32.544       1.500     -21.696    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      87.094     128.400      41.306       2.100      19.670    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      83.193     120.600      37.407       2.200      17.003    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      82.722     103.200      20.478       1.500      13.652    A|87:CG=CD=N (PRO)
      94.950     111.500      16.550       1.400      11.821    B|19:CA=N=CD (PRO)
      97.063     120.100      23.037       2.100      10.970    B|215:CA=C=O (LEU)
      92.376     103.800      11.424       1.200       9.520    A|187:CG=CD=N (PRO)
     103.176     121.100      17.924       1.900       9.434    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     142.796     121.700     -21.096       2.500      -8.438    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.906     119.300     -12.606       1.500      -8.404    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      88.404     111.000      22.596       2.700       8.369    B|185:N=CA=C (THR)
      90.461     112.100      21.639       2.600       8.323    A|216:N=CA=C (PRO)
     111.500     128.400      16.900       2.100       8.047    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      90.066     111.000      20.934       2.700       7.753    B|218:N=CA=C (GLU)
     145.333     127.000     -18.333       2.400      -7.639    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     104.090     120.100      16.010       2.100       7.624    B|86:CA=C=O (ASP)
      88.117     105.400      17.283       2.300       7.514    B|19:CB=CG=CD (PRO)
     140.402     121.700     -18.702       2.500      -7.481    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     134.290     114.200     -20.090       2.700      -7.441    A|89:CB=CG=CD (GLU)
     138.195     121.700     -16.495       2.500      -6.598    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     102.582     111.500       8.918       1.400       6.370    A|187:CA=N=CD (PRO)
      99.369     117.100      17.731       2.800       6.332    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
      94.260     111.000      16.740       2.700       6.200    B|222:N=CA=C (PHE)
     137.081     121.700     -15.381       2.500      -6.152    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      96.596     112.100      15.504       2.600       5.963    B|19:N=CA=C (PRO)
     132.332     121.100     -11.232       1.900      -5.912    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
      95.066     111.000      15.934       2.700       5.901    A|204:N=CA=C (ILE)
      95.077     111.000      15.923       2.700       5.897    B|155:N=CA=C (TRP)
     136.426     121.700     -14.726       2.500      -5.890    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      95.306     111.000      15.694       2.700       5.813    A|86:N=CA=C (ASP)
     127.942     119.300      -8.642       1.500      -5.761    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     103.700     111.700       8.000       1.400       5.714    B|216:CA=N=CD (PRO)
      97.298     112.100      14.802       2.600       5.693    A|90:N=CA=C (PRO)
     110.472     121.100      10.628       1.900       5.594    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
      96.191     111.000      14.809       2.700       5.485    B|204:N=CA=C (ILE)
      96.326     111.000      14.674       2.700       5.435    A|242:N=CA=C (THR)
     139.997     127.000     -12.997       2.400      -5.416    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     100.853     110.600       9.747       1.800       5.415    A|186:N=CA=CB (HIS)
     134.753     121.700     -13.053       2.500      -5.221    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     134.702     121.700     -13.002       2.500      -5.201    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     134.689     121.700     -12.989       2.500      -5.195    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     104.434     111.700       7.266       1.400       5.190    B|11:CA=N=CD (PRO)
     134.565     121.700     -12.865       2.500      -5.146    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     134.562     121.700     -12.862       2.500      -5.145    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
      93.607     105.400      11.793       2.300       5.127    A|90:CB=CG=CD (PRO)
     117.752     128.400      10.648       2.100       5.071    B|86:C(ASP)=B|87:N(PRO)=B|87:CD(PRO)
      99.055     112.100      13.045       2.600       5.017    A|87:N=CA=C (PRO)
     134.230     121.700     -12.530       2.500      -5.012    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     134.154     121.700     -12.454       2.500      -4.981    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     100.443     110.400       9.957       2.000       4.978    B|208:N=CA=CB (LEU)
     104.784     111.700       6.916       1.400       4.940    B|10:CA=N=CD (PRO)
     103.316     117.100      13.784       2.800       4.923    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     133.994     121.700     -12.294       2.500      -4.917    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     119.388     110.600      -8.788       1.800      -4.882    B|86:N=CA=CB (ASP)
      97.874     111.000      13.126       2.700       4.862    B|93:N=CA=C (LEU)
     101.919     111.600       9.681       2.000       4.840    B|204:CB=CA=C (ILE)
     133.721     121.700     -12.021       2.500      -4.808    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     133.696     121.700     -11.996       2.500      -4.798    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     105.017     111.700       6.683       1.400       4.774    B|90:CA=N=CD (PRO)
     110.146     120.100       9.954       2.100       4.740    B|89:CA=C=O (GLU)
      98.420     111.000      12.580       2.700       4.659    A|217:N=CA=C (GLU)
     105.189     111.700       6.511       1.400       4.650    A|11:CA=N=CD (PRO)
     110.126     103.200      -6.926       1.500      -4.617    B|90:CG=CD=N (PRO)
     133.199     121.700     -11.499       2.500      -4.600    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     133.102     121.700     -11.402       2.500      -4.561    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     133.058     121.700     -11.358       2.500      -4.543    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     100.614     112.100      11.486       2.600       4.418    A|10:N=CA=C (PRO)
     110.899     120.100       9.201       2.100       4.381    A|186:CA=C=O (HIS)
     132.647     121.700     -10.947       2.500      -4.379    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      89.625     106.500      16.875       3.900       4.327    B|187:CB=CG=CD (PRO)
     104.986     117.100      12.114       2.800       4.327    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     132.496     121.700     -10.796       2.500      -4.319    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     122.619     111.000     -11.619       2.700      -4.303    B|18:N=CA=C (VAL)
      99.389     111.000      11.611       2.700       4.300    A|59:N=CA=C (ASP)
     105.181     117.100      11.919       2.800       4.257    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     132.273     121.700     -10.573       2.500      -4.229    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     137.250     128.400      -8.850       2.100      -4.214    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
     101.170     112.100      10.930       2.600       4.204    A|187:N=CA=C (PRO)
      96.813     104.800       7.987       1.900       4.204    A|87:CA=CB=CG (PRO)
     132.128     121.700     -10.428       2.500      -4.171    B|17:C(GLY)=B|18:N(VAL)=B|18:CA(VAL)
     132.058     121.700     -10.358       2.500      -4.143    A|214:C(SER)=A|215:N(LEU)=A|215:CA(LEU)
     100.443     111.600      11.157       2.700       4.132    A|242:CB=CA=C (THR)
      99.883     111.000      11.117       2.700       4.117    B|59:N=CA=C (ASP)
      99.894     111.000      11.106       2.700       4.113    B|269:N=CA=C (THR)
     117.435     111.700      -5.735       1.400      -4.097    A|38:CA=N=CD (PRO)
     102.434     111.400       8.966       2.200       4.076    B|204:CG1=CB=CG2 (ILE)
     118.500     110.400      -8.100       2.000      -4.050    B|9:CB=CA=C (ARG)
     103.343     110.600       7.257       1.800       4.032    B|205:N=CA=CB (GLN)
     118.419     110.400      -8.019       2.000      -4.010    B|89:CB=CA=C (GLU)
     128.303     117.100     -11.203       2.800      -4.001    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.687     121.700      -9.987       2.500      -3.995    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     131.671     121.700      -9.971       2.500      -3.988    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     131.660     121.700      -9.960       2.500      -3.984    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     120.856     111.700      -9.156       2.300      -3.981    B|22:CD=CE=NZ (LYS)
     103.435     110.600       7.165       1.800       3.981    B|121:N=CA=CB (GLN)
     131.611     121.700      -9.911       2.500      -3.965    A|222:C(PHE)=A|223:N(MET)=A|223:CA(MET)
     102.516     110.400       7.884       2.000       3.942    B|120:CB=CA=C (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.399      90.000      87.601      20.000       4.380    A|81:CA=CB=CG=CD1 (PHE)
       6.612      90.000      83.388      20.000       4.169    B|81:CA=CB=CG=CD1 (PHE)
       6.618      90.000      83.382      20.000       4.169    B|53:CA=CB=CG=CD1 (TRP)
       6.690      90.000      83.310      20.000       4.165    A|53:CA=CB=CG=CD1 (TRP)
     119.909      60.000     -59.909      15.000      -3.994    B|154:N=CA=CB=CG2 (THR)
     120.150     180.000      59.850      15.000       3.990    B|94:CA=CB=CG=CD (GLU)
    -120.412    -180.000     -59.588      15.000      -3.973    B|31:N=CA=CB=CG (LEU)
    -119.357     -60.000      59.357      15.000       3.957    B|13:CA=CB=CG=CD (GLU)
     121.123     180.000      58.877      15.000       3.925    A|89:CA=CB=CG=CD (GLU)
    -118.510     -60.000      58.510      15.000       3.901    A|58:CA=CB=CG=CD2 (LEU)
    -121.623    -180.000     -58.377      15.000      -3.892    A|234:CA=CB=CG=CD (LYS)
    -118.059     -60.000      58.059      15.000       3.871    A|184:N=CA=CB=CG (ARG)
    -122.184    -180.000     -57.816      15.000      -3.854    A|181:N=CA=CB=CG (GLU)
     122.320     180.000      57.680      15.000       3.845    B|217:N=CA=CB=CG (GLU)
    -117.670     -60.000      57.670      15.000       3.845    B|260:CB=CG=SD=CE (MET)
       2.330      60.000      57.670      15.000       3.845    B|31:CA=CB=CG=CD2 (LEU)
      -2.507     -60.000     -57.493      15.000      -3.833    B|230:CG=CD=CE=NZ (LYS)
    -117.260     -60.000      57.260      15.000       3.817    B|209:N=CA=CB=CG (GLU)
      14.101      90.000      75.899      20.000       3.795    A|139:CA=CB=CG=CD1 (TYR)
     123.316     180.000      56.684      15.000       3.779    B|260:CA=CB=CG=SD (MET)
      14.815      90.000      75.185      20.000       3.759    B|139:CA=CB=CG=CD1 (TYR)
     116.005      60.000     -56.005      15.000      -3.734    A|283:CG=CD=CE=NZ (LYS)
    -164.533     -90.000      74.533      20.000       3.727    A|186:CA=CB=CG=ND1 (HIS)
     124.173     180.000      55.827      15.000       3.722    B|57:N=CA=CB=CG2 (ILE)
     124.602     180.000      55.398      15.000       3.693    B|122:CG=CD=CE=NZ (LYS)
    -125.114    -180.000     -54.886      15.000      -3.659    A|106:CA=CB=CG=CD (LYS)
    -114.481     -60.000      54.481      15.000       3.632    A|209:N=CA=CB=CG (GLU)
     125.622     180.000      54.378      15.000       3.625    A|94:CA=CB=CG=CD (GLU)
     114.361      60.000     -54.361      15.000      -3.624    A|147:CA=CB=CG=CD (LYS)
    -126.092    -180.000     -53.908      15.000      -3.594    B|58:CA=CB=CG=CD2 (LEU)
    -113.497     -60.000      53.497      15.000       3.566    B|186:N=CA=CB=CG (HIS)
     126.608     180.000      53.392      15.000       3.559    A|111:CA=CB=CG=CD2 (LEU)
     113.318      60.000     -53.318      15.000      -3.555    B|89:N=CA=CB=CG (GLU)
     126.977     180.000      53.023      15.000       3.535    B|217:CA=CB=CG=CD (GLU)
    -127.488    -180.000     -52.512      15.000      -3.501    A|12:N=CA=CB=CG (LEU)
     127.774     180.000      52.226      15.000       3.482    A|204:N=CA=CB=CG2 (ILE)
     127.918     180.000      52.082      15.000       3.472    B|111:CA=CB=CG=CD2 (LEU)
     128.922     180.000      51.078      15.000       3.405    B|234:CG=CD=CE=NZ (LYS)
    -111.013     -60.000      51.013      15.000       3.401    B|9:N=CA=CB=CG (ARG)
    -129.811    -180.000     -50.189      15.000      -3.346    B|287:N=CA=CB=SG (CYS)
    -110.182     -60.000      50.182      15.000       3.345    B|178:N=CA=CB=CG (GLU)
    -129.869    -180.000     -50.131      15.000      -3.342    A|275:CA=CB=CG=CD (ARG)
    -129.941    -180.000     -50.059      15.000      -3.337    B|182:CA=CB=CG=CD2 (LEU)
     130.404     180.000      49.596      15.000       3.306    A|289:CA=CB=CG=CD2 (LEU)
    -130.671    -180.000     -49.329      15.000      -3.289    A|287:N=CA=CB=SG (CYS)
    -131.080    -180.000     -48.920      15.000      -3.261    B|184:CB=CG=CD=NE (ARG)
    -108.810     -60.000      48.810      15.000       3.254    B|41:CA=CB=CG=CD2 (LEU)
     108.750      60.000     -48.750      15.000      -3.250    A|209:CA=CB=CG=CD (GLU)
    -108.350     -60.000      48.350      15.000       3.223    A|206:CB=CG=CD=CE (LYS)
     108.287      60.000     -48.287      15.000      -3.219    B|209:CA=CB=CG=CD (GLU)
    -131.904    -180.000     -48.096      15.000      -3.206    A|60:N=CA=CB=CG (MET)
    -132.015    -180.000     -47.985      15.000      -3.199    B|60:N=CA=CB=CG (MET)
    -132.023    -180.000     -47.977      15.000      -3.198    B|242:N=CA=CB=CG2 (THR)
     132.076     180.000      47.924      15.000       3.195    A|223:CB=CG=SD=CE (MET)
    -132.092    -180.000     -47.908      15.000      -3.194    A|289:N=CA=CB=CG (LEU)
    -107.847     -60.000      47.847      15.000       3.190    A|41:CA=CB=CG=CD2 (LEU)
    -132.167    -180.000     -47.833      15.000      -3.189    B|260:N=CA=CB=CG (MET)
    -132.290    -180.000     -47.710      15.000      -3.181    B|289:N=CA=CB=CG (LEU)
    -107.672     -60.000      47.672      15.000       3.178    B|206:CB=CG=CD=CE (LYS)
    -132.963    -180.000     -47.037      15.000      -3.136    A|182:CA=CB=CG=CD2 (LEU)
     133.236     180.000      46.764      15.000       3.118    B|147:CA=CB=CG=CD (LYS)
    -106.550     -60.000      46.550      15.000       3.103    B|181:CA=CB=CG=CD (GLU)
    -133.497    -180.000     -46.503      15.000      -3.100    A|184:CB=CG=CD=NE (ARG)
    -133.619    -180.000     -46.381      15.000      -3.092    A|151:N=CA=CB=CG (GLU)
     133.783     180.000      46.217      15.000       3.081    B|174:CA=CB=CG=CD (GLN)
    -133.956    -180.000     -46.044      15.000      -3.070    B|275:CA=CB=CG=CD (ARG)
    -105.771     -60.000      45.771      15.000       3.051    A|230:N=CA=CB=CG (LYS)
     105.723      60.000     -45.723      15.000      -3.048    B|205:CA=CB=CG=CD (GLN)
     134.427     180.000      45.573      15.000       3.038    A|266:N=CA=CB=CG2 (THR)
    -105.522     -60.000      45.522      15.000       3.035    A|147:N=CA=CB=CG (LYS)
     134.540     180.000      45.460      15.000       3.031    A|234:N=CA=CB=CG (LYS)
     134.659     180.000      45.341      15.000       3.023    B|266:N=CA=CB=CG2 (THR)
    -105.323     -60.000      45.323      15.000       3.022    A|93:CA=CB=CG=CD2 (LEU)
    -134.708    -180.000     -45.292      15.000      -3.019    A|22:N=CA=CB=CG (LYS)
    -105.262     -60.000      45.262      15.000       3.017    B|181:N=CA=CB=CG (GLU)
    -134.931    -180.000     -45.069      15.000      -3.005    A|13:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.454       0.020      22.686    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.312       0.020      15.609    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.245       0.020      12.227    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.242       0.020      12.105    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.231       0.020      11.572    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.157       0.020       7.860    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.156       0.020       7.820    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.143       0.020       7.151    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.114       0.020       5.719    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.112       0.020       5.598    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.109       0.020       5.432    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.097       0.020       4.874    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.092       0.020       4.581    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.089       0.020       4.459    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.088       0.020       4.379    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.084       0.020       4.215    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.071       0.020       3.536    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.071       0.020       3.528    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.069       0.020       3.465    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.067       0.020       3.368    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.066       0.020       3.292    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.065       0.020       3.258    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.065       0.020       3.234    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.064       0.020       3.194    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.155    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.061       0.020       3.075    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.402       3.670       3.268       0.200      16.342    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.665       3.440       2.775       0.200      13.877    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.208       3.840       2.632       0.200      13.158    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.071       3.670       2.599       0.200      12.994    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.272       3.840       2.568       0.200      12.839    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.008       3.520       2.512       0.200      12.562    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.162       3.670       2.508       0.200      12.541    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.138       3.520       2.382       0.200      11.909    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.467       2.820       2.353       0.200      11.765    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.278       3.520       2.242       0.200      11.211    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.144       3.350       2.206       0.200      11.029    B|13:CD(GLU)=B|22:NZ(LYS)
       1.531       3.670       2.139       0.200      10.695    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.308       3.440       2.132       0.200      10.659    A|13:OE1(GLU)=A|22:CE(LYS)
       1.339       3.470       2.131       0.200      10.657    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.395       3.520       2.125       0.200      10.625    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.572       3.670       2.098       0.200      10.488    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.387       3.440       2.053       0.200      10.265    B|13:OE2(GLU)=B|22:CE(LYS)
       1.557       3.570       2.013       0.200      10.063    B|18:CA(VAL)=B|19:CD(PRO)
       1.717       3.700       1.983       0.200       9.916    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.575       3.550       1.975       0.200       9.876    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.312       3.270       1.958       0.200       9.791    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.912       3.870       1.958       0.200       9.789    B|18:CA(VAL)=B|19:CG(PRO)
       1.401       3.350       1.949       0.200       9.743    A|13:CD(GLU)=A|22:NZ(LYS)
       1.567       3.440       1.873       0.200       9.367    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.817       3.670       1.853       0.200       9.264    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.609       3.440       1.831       0.200       9.154    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.025       3.840       1.815       0.200       9.074    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.716       3.520       1.804       0.200       9.022    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.896       3.700       1.804       0.200       9.019    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.262       3.040       1.778       0.200       8.892    A|86:O(ASP)=A|87:O(PRO)
       1.667       3.440       1.773       0.200       8.865    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.790       3.550       1.760       0.200       8.799    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.101       2.820       1.719       0.200       8.595    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.351       3.040       1.689       0.200       8.443    B|203:O(GLU)=B|204:O(ILE)
       1.752       3.440       1.688       0.200       8.438    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.762       3.440       1.678       0.200       8.390    A|13:OE1(GLU)=A|22:CD(LYS)
       2.210       3.840       1.630       0.200       8.149    B|89:CG(GLU)=B|90:CD(PRO)
       2.239       3.860       1.621       0.200       8.103    A|215:CD2(LEU)=A|220:CG(MET)
       1.924       3.540       1.616       0.200       8.082    A|204:CG2(ILE)=A|205:N(GLN)
       1.579       3.190       1.611       0.200       8.056    B|215:O(LEU)=B|216:CD(PRO)
       1.445       3.040       1.595       0.200       7.975    A|203:O(GLU)=A|204:O(ILE)
       2.083       3.670       1.587       0.200       7.935    B|13:CD(GLU)=B|22:CE(LYS)
       1.777       3.350       1.573       0.200       7.865    A|279:CG(ASP)=A|283:NZ(LYS)
       1.973       3.520       1.547       0.200       7.735    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.665       3.200       1.535       0.200       7.674    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.815       3.350       1.535       0.200       7.674    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.008       3.540       1.532       0.200       7.662    B|204:CG2(ILE)=B|205:N(GLN)
       1.868       3.350       1.482       0.200       7.408    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.198       3.670       1.472       0.200       7.358    A|13:CD(GLU)=A|22:CE(LYS)
       1.721       3.190       1.469       0.200       7.345    B|186:O(HIS)=B|187:CD(PRO)
       2.357       3.820       1.463       0.200       7.316    A|215:CD2(LEU)=A|220:SD(MET)
       2.430       3.860       1.430       0.200       7.150    B|18:CG1(VAL)=B|19:CG(PRO)
       1.692       3.120       1.428       0.200       7.142    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.417       3.840       1.423       0.200       7.117    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.424       3.840       1.416       0.200       7.078    B|13:CG(GLU)=B|22:CE(LYS)
       2.426       3.840       1.414       0.200       7.072    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.782       3.190       1.408       0.200       7.039    B|89:O(GLU)=B|90:CD(PRO)
       1.643       3.040       1.397       0.200       6.985    A|241:O(THR)=A|242:O(THR)
       2.488       3.870       1.382       0.200       6.909    B|18:CB(VAL)=B|19:CG(PRO)
       1.663       3.040       1.377       0.200       6.884    B|216:O(PRO)=B|218:O(GLU)
       1.668       3.040       1.372       0.200       6.861    B|92:O(GLY)=B|93:O(LEU)
       2.069       3.440       1.371       0.200       6.856    B|7:O(THR)=B|11:CD(PRO)
       1.669       3.040       1.371       0.200       6.855    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.211       3.570       1.359       0.200       6.795    A|86:CA(ASP)=A|87:CD(PRO)
       2.091       3.440       1.349       0.200       6.743    A|214:O(SER)=A|216:CD(PRO)
       2.185       3.520       1.335       0.200       6.676    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.519       3.840       1.321       0.200       6.605    A|10:CD(PRO)=A|11:CD(PRO)
       1.511       2.820       1.309       0.200       6.544    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.748       3.040       1.292       0.200       6.462    B|219:O(THR)=B|222:O(PHE)
       2.185       3.470       1.285       0.200       6.426    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.236       3.520       1.284       0.200       6.418    B|13:CG(GLU)=B|22:NZ(LYS)
       2.605       3.880       1.275       0.200       6.375    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.475       2.740       1.265       0.200       6.324    B|14:OH(TYR)=B|166:OE2(GLU)
       2.268       3.520       1.252       0.200       6.258    B|18:N(VAL)=B|19:CD(PRO)
       1.796       3.040       1.244       0.200       6.220    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.201       3.440       1.239       0.200       6.196    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.203       3.440       1.237       0.200       6.183    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       2.049       3.270       1.221       0.200       6.107    B|203:C(GLU)=B|204:O(ILE)
       2.355       3.570       1.215       0.200       6.075    B|89:CA(GLU)=B|90:CD(PRO)
       2.227       3.440       1.213       0.200       6.067    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.628       3.840       1.212       0.200       6.062    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.318       3.520       1.202       0.200       6.010    A|217:CG(GLU)=A|218:N(GLU)
       1.619       2.820       1.201       0.200       6.004    A|13:OE1(GLU)=A|22:NZ(LYS)
       1.841       3.040       1.199       0.200       5.995    B|29:O(GLY)=B|30:O(PRO)
       2.082       3.270       1.188       0.200       5.939    A|86:C(ASP)=A|87:O(PRO)
       2.256       3.440       1.184       0.200       5.921    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.494       3.670       1.176       0.200       5.881    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.574       2.740       1.166       0.200       5.832    A|14:OH(TYR)=A|166:OE2(GLU)
       2.119       3.270       1.151       0.200       5.754    A|203:C(GLU)=A|204:O(ILE)
       2.134       3.270       1.136       0.200       5.679    A|86:O(ASP)=A|87:C(PRO)
       2.706       3.840       1.134       0.200       5.671    B|89:CB(GLU)=B|90:CD(PRO)
       2.395       3.520       1.125       0.200       5.626    A|9:N(ARG)=A|10:CD(PRO)
       2.716       3.840       1.124       0.200       5.622    A|10:CG(PRO)=A|11:CD(PRO)
       2.729       3.840       1.111       0.200       5.554    B|13:CG(GLU)=B|22:CD(LYS)
       2.357       3.460       1.103       0.200       5.517    A|57:O=CG2 (ILE)
       2.351       3.440       1.089       0.200       5.445    B|207:O(ILE)=B|210:CB(PHE)
       2.206       3.270       1.064       0.200       5.322    B|216:C(PRO)=B|218:O(GLU)
       2.210       3.270       1.060       0.200       5.301    A|241:C(THR)=A|242:O(THR)
       2.795       3.840       1.045       0.200       5.224    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.829       3.870       1.041       0.200       5.203    B|7:CB(THR)=B|10:CG(PRO)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -25.080      -0.470      24.610       6.380       3.857    B|10:C=O (PRO)
     -21.163      -0.470      20.693       6.380       3.243    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   -10.633   -25.000   -14.367     3.000    -4.789  (half harmonic - active)
                                             B|86:CA     ASP     1.00    57.46
                                              B|86:N     ASP     1.00    55.18
                                             B|86:CB     ASP     1.00    58.21
                                              B|86:C     ASP     1.00    68.68
  
 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)
             5.26                B|178:CB (GLU)       
             4.90                B|178:O (GLU)        
             4.78                B|272:O (GLN)        
             4.77                A|272:O (GLN)        
             4.52                A|183:OG (SER)       
             4.49                B|18:O (VAL)         
             4.39                A|18:O (VAL)         
             4.23                B|104:CG (LEU)       
             4.19                A|104:CG (LEU)       
             3.93                A|183:CB (SER)       
             3.81                A|289:CD1 (LEU)      
             3.81                B|289:CD1 (LEU)      
             3.65                A|156:N (ASP)        
             3.63                B|156:N (ASP)        
             3.60                B|92:CA (GLY)        
             3.49                B|207:CG1 (ILE)      
             3.49                A|92:CA (GLY)        
             3.44                B|207:CB (ILE)       
             3.42                A|99:OG1 (THR)       
             3.41                B|23:O (TYR)         
             3.34                B|207:CD1 (ILE)      
             3.32                B|207:C (ILE)        
             3.30                A|18:C (VAL)         
             3.27                B|147:CD (LYS)       
             3.25                A|147:CD (LYS)       
             3.23                A|18:CA (VAL)        
             3.23                A|23:O (TYR)         
             3.17                A|92:O (GLY)         
             3.11                B|99:OG1 (THR)       
             3.10                B|92:O (GLY)         
             3.08                A|99:O (THR)         
             3.05                B|18:CA (VAL)        
             3.04                B|154:O (THR)        
 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
            99.20                B|23:OH (TYR)        
            99.20                A|23:OH (TYR)        
            99.13                A|35:CG (GLN)        
            99.13                B|35:CG (GLN)        
            95.02                A|154:CG2 (THR)      
            95.02                B|154:CG2 (THR)      
            93.42                A|154:OG1 (THR)      
            93.42                B|154:OG1 (THR)      
            93.08                A|177:NE2 (GLN)      
            93.08                B|177:NE2 (GLN)      
            91.86                B|26:OE2 (GLU)       
            91.86                A|26:OE2 (GLU)       
            91.73                A|177:OE1 (GLN)      
            91.73                B|177:OE1 (GLN)      
            89.30                A|181:OE1 (GLU)      
            89.30                B|181:OE1 (GLU)      
            87.64                B|35:OE1 (GLN)       
            87.64                A|35:OE1 (GLN)       
            87.55                B|104:CD2 (LEU)      
            87.55                A|104:CD2 (LEU)      
            87.46                B|234:CG (LYS)       
            87.46                A|234:CG (LYS)       
            86.91                B|260:CG (MET)       
            86.91                A|260:CG (MET)       
            86.71                A|260:CE (MET)       
            86.71                B|260:CE (MET)       
            86.36                A|63:OE1 (GLN)       
            86.36                B|63:OE1 (GLN)       
            86.23                A|104:CD1 (LEU)      
            86.23                B|104:CD1 (LEU)      
            85.39                B|283:NZ (LYS)       
            85.39                A|283:NZ (LYS)       
            84.87                B|181:CD (GLU)       
            84.87                A|181:CD (GLU)       
            83.39                B|22:CG (LYS)        
            83.39                A|22:CG (LYS)        
            83.33                B|234:CD (LYS)       
            83.33                A|234:CD (LYS)       
            83.14                A|7:O (THR)          
            79.02                B|207:O (ILE)        
            78.40                B|26:OE1 (GLU)       
            78.40                A|26:OE1 (GLU)       
            76.84                A|35:NE2 (GLN)       
            76.84                B|35:NE2 (GLN)       
            75.77                A|22:CE (LYS)        
            75.77                B|22:CE (LYS)        
            74.87                A|234:NZ (LYS)       
            74.87                B|234:NZ (LYS)       
            72.96                B|151:OE1 (GLU)      
            72.96                A|151:OE1 (GLU)      
            67.61                B|63:NE2 (GLN)       
            67.61                A|63:NE2 (GLN)       
            67.24                A|7:CA (THR)         
            66.17                B|234:CE (LYS)       
            66.17                A|234:CE (LYS)       
            65.69                B|178:OE1 (GLU)      
            65.14                B|178:OE2 (GLU)      
            64.89                A|7:C (THR)          
            64.80                B|156:OD1 (ASP)      
            64.80                A|156:OD1 (ASP)      
            63.42                A|183:O (SER)        
            61.60                B|178:CD (GLU)       
            60.83                B|99:OG1 (THR)       
            60.83                A|99:OG1 (THR)       
            60.68                B|181:OE2 (GLU)      
            60.68                A|181:OE2 (GLU)      
            60.64                B|22:CD (LYS)        
            60.64                A|22:CD (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.225
       118.4     B|90:CD(PRO)        
       112.8     A|38:CB(PRO)        
       110.0     A|89:CD(GLU)        
       107.4     A|90:CG(PRO)        
        89.5     B|90:N(PRO)         
        89.4     A|89:CG(GLU)        
        89.0     B|9:NH2(ARG)        
        88.4     B|89:C(GLU)         
        87.5     B|187:N(PRO)        
        87.3     A|90:CB(PRO)        
        82.6     A|89:OE2(GLU)       
        81.8     A|90:CD(PRO)        
        80.3     B|9:CZ(ARG)         
        79.4     B|187:CD(PRO)       
        69.1     B|19:CD(PRO)        
        67.5     A|87:CG(PRO)        
        65.5     B|186:C(HIS)        
        57.6     A|38:CG(PRO)        
        57.2     B|89:O(GLU)         
        57.2     A|90:CA(PRO)        
        56.7     B|187:CA(PRO)       
        56.0     B|215:C(LEU)        
        54.8     A|89:OE1(GLU)       
        54.5     B|22:NZ(LYS)        
        53.1     B|9:NH1(ARG)        
        52.3     B|18:CA(VAL)        
        50.4     B|89:CA(GLU)        
        47.2     B|216:N(PRO)        
        47.0     B|216:CD(PRO)       
        46.4     A|38:CA(PRO)        
        44.7     A|87:CD(PRO)        
        44.2     B|19:CG(PRO)        
        44.1     B|13:OE2(GLU)       
        41.9     B|90:CA(PRO)        
        41.4     A|86:O(ASP)         
        40.7     A|187:CD(PRO)       
        40.6     B|19:N(PRO)         
        40.4     B|215:O(LEU)        
        39.4     B|22:CE(LYS)        
        38.9     A|86:C(ASP)         
        38.5     A|13:OE1(GLU)       
        37.6     B|18:C(VAL)         
        35.7     A|22:NZ(LYS)        
        35.7     A|90:N(PRO)         
        35.0     B|13:CD(GLU)        
        34.2     A|87:N(PRO)         
        33.7     A|86:CG(ASP)        
        31.8     A|22:CE(LYS)        
        30.0     A|187:N(PRO)        
        29.5     A|87:O(PRO)         
        29.3     A|13:CD(GLU)        
        29.1     A|86:CA(ASP)        
        29.0     A|90:C(PRO)         
        28.5     A|38:CD(PRO)        
        28.3     A|10:CD(PRO)        
        27.8     A|89:CB(GLU)        
        27.5     A|187:CA(PRO)       
        27.2     A|186:CA(HIS)       
        26.4     A|186:O(HIS)        
        26.4     B|215:CA(LEU)       
        26.0     A|86:OD1(ASP)       
        25.1     B|19:CA(PRO)        
        24.1     A|186:C(HIS)        
        23.5     B|204:O(ILE)        
        23.2     B|13:CG(GLU)        
        22.7     A|215:CD2(LEU)      
        22.2     A|204:O(ILE)        
        21.7     B|9:NE(ARG)         
        21.6     A|283:NZ(LYS)       
        21.6     B|218:O(GLU)        
        21.5     A|216:CD(PRO)       
        21.3     A|11:CD(PRO)        
        21.1     B|86:C(ASP)         
        20.5     A|204:CG2(ILE)      
        20.2     A|87:CA(PRO)        
        20.0     B|216:CA(PRO)       
        19.5     A|205:N(GLN)        
        19.0     B|222:O(PHE)        
        18.9     B|205:N(GLN)        
        18.7     A|86:CB(ASP)        
        18.7     A|220:CG(MET)       
        18.7     A|215:C(LEU)        
        18.2     A|242:O(THR)        
        18.1     B|203:O(GLU)        
        18.1     B|10:CD(PRO)        
        18.1     B|10:C(PRO)         
        18.0     A|217:O(GLU)        
        17.8     B|89:CG(GLU)        
        17.6     A|87:CB(PRO)        
        17.6     B|93:O(LEU)         
        17.5     B|204:C(ILE)        
        17.3     B|216:O(PRO)        
        17.0     A|216:C(PRO)        
        16.9     B|11:CD(PRO)        
        16.7     A|204:C(ILE)        
        16.6     A|10:CG(PRO)        
        16.5     A|203:O(GLU)        
        16.5     B|204:CG2(ILE)      
        16.2     B|86:O(ASP)         
        16.0     B|86:CA(ASP)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
