 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0197       1.005      9534.29       2.021
     ANGL bond angles (degs)        6406       2.000        2.41       1.508     29127.70       4.547
     TORS split-harmonic tors       1049       0.000       24.42       1.561         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.42                  3466.48       3.305
     TRIG.onal planes (angs)         110       2.000      0.0116       0.578        73.58       0.669
     PLAN general plane (angs)       666       5.000      0.0423       2.114     14885.08      22.350
     BCORrelations (angs*2)         4718      20.000       2.358       0.402     15272.92       3.237
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5560       4.000                             85522.48
     CHIRAL (gelly semiharmon)       584       5.000                               158.65
     SIM similarity restraint for NCS and/or TARGET                              12776.56
     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:        22 bond lengths. Worst is    15.2 sigs     1.92 Angs A|90:CG=CD (PRO)
 WARNING:        72 bond angles.  Worst is    29.3 sigs    66.87 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        12 planes.       Worst is    23.6 sigs     0.47 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:       140 idealD contacts. Worst    17.2 sigs     0.22 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0197         2.413  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.921       1.512      -0.409       0.027     -15.157    A|90:CG=CD (PRO)
       1.837       1.525      -0.312       0.026     -11.991    B|18:CA=C (VAL)
       1.431       1.326      -0.105       0.013      -8.087    B|9:NE=CZ (ARG)
       1.195       1.506       0.311       0.039       7.966    A|187:CB=CG (PRO)
       1.682       1.524      -0.158       0.020      -7.922    A|90:CA=C (PRO)
       1.258       1.502       0.244       0.033       7.409    B|216:CG=CD (PRO)
       1.717       1.525      -0.192       0.026      -7.402    B|89:CA=C (GLU)
       1.857       1.495      -0.362       0.050      -7.247    A|38:CB=CG (PRO)
       1.667       1.486      -0.181       0.025      -7.226    B|22:CE=NZ (LYS)
       1.373       1.474       0.101       0.014       7.216    B|90:CD=N (PRO)
       1.787       1.506      -0.281       0.039      -7.210    A|90:CB=CG (PRO)
       1.657       1.533      -0.124       0.018      -6.885    A|90:CA=CB (PRO)
       1.365       1.228      -0.137       0.020      -6.861    A|90:C=O (PRO)
       1.412       1.326      -0.086       0.013      -6.601    B|9:CZ=NH1 (ARG)
       1.681       1.512      -0.169       0.027      -6.253    A|187:CG=CD (PRO)
       1.338       1.459       0.121       0.020       6.036    B|186:N=CA (HIS)
       1.390       1.474       0.084       0.014       6.029    A|187:CD=N (PRO)
       1.383       1.249      -0.134       0.023      -5.838    A|86:CG=OD1 (ASP)
       1.336       1.229      -0.107       0.019      -5.653    B|89:C=O (GLU)
       1.559       1.468      -0.091       0.017      -5.332    A|90:N=CA (PRO)
       1.594       1.515      -0.079       0.015      -5.263    A|89:CG=CD (GLU)
       1.336       1.502       0.166       0.033       5.041    A|216:CG=CD (PRO)
       1.400       1.525       0.125       0.026       4.814    A|89:CA=C (GLU)
       1.401       1.525       0.124       0.026       4.778    B|217:CA=C (GLU)
       1.358       1.509       0.151       0.032       4.706    A|220:CB=CG (MET)
       1.427       1.533       0.106       0.023       4.608    B|215:CA=CB (LEU)
       1.623       1.508      -0.115       0.025      -4.585    A|22:CD=CE (LYS)
       1.643       1.521      -0.122       0.027      -4.516    B|9:CB=CG (ARG)
       1.537       1.474      -0.063       0.014      -4.484    A|90:CD=N (PRO)
       1.272       1.495       0.223       0.050       4.451    B|216:CB=CG (PRO)
       1.613       1.533      -0.080       0.018      -4.429    B|19:CA=CB (PRO)
       1.410       1.525       0.115       0.026       4.404    B|86:CA=C (ASP)
       1.412       1.525       0.113       0.026       4.362    A|217:CA=C (GLU)
       1.534       1.474      -0.060       0.014      -4.312    B|87:CD=N (PRO)
       1.633       1.525      -0.108       0.026      -4.153    A|86:CA=C (ASP)
       1.259       1.338       0.079       0.019       4.147    B|18:C(VAL)=B|19:N(PRO)
       1.590       1.486      -0.104       0.025      -4.142    A|22:CE=NZ (LYS)
       1.244       1.336       0.092       0.023       4.011    B|185:C(THR)=B|186:N(HIS)
       1.634       1.502      -0.132       0.033      -3.990    A|38:CG=CD (PRO)
       1.379       1.459       0.080       0.020       3.990    B|218:N=CA (GLU)
       1.592       1.517      -0.075       0.019      -3.967    A|89:CB=CG (GLU)
       1.427       1.336      -0.091       0.023      -3.967    B|8:C(SER)=B|9:N(ARG)
       1.426       1.336      -0.090       0.023      -3.907    B|19:C(PRO)=B|20:N(LEU)
       1.599       1.524      -0.075       0.020      -3.763    B|19:CA=C (PRO)
       1.427       1.525       0.098       0.026       3.752    A|205:CA=C (GLN)
       1.453       1.535       0.082       0.022       3.733    B|186:CA=CB (HIS)
       1.374       1.326      -0.048       0.013      -3.677    B|144:CZ=NH2 (ARG)
       1.613       1.535      -0.078       0.022      -3.550    B|9:CA=CB (ARG)
       1.528       1.468      -0.060       0.017      -3.541    B|187:N=CA (PRO)
       1.416       1.336      -0.080       0.023      -3.471    B|85:C(ASN)=B|86:N(ASP)
       1.390       1.459       0.069       0.020       3.451    B|89:N=CA (GLU)
       1.593       1.524      -0.069       0.020      -3.447    B|10:CA=C (PRO)
       1.374       1.506       0.132       0.039       3.376    B|19:CB=CG (PRO)
       1.663       1.495      -0.168       0.050      -3.369    A|87:CB=CG (PRO)
       1.326       1.249      -0.077       0.023      -3.357    A|279:CG=OD1 (ASP)
       1.295       1.228      -0.067       0.020      -3.351    B|100:C=O (PRO)
       1.591       1.524      -0.067       0.020      -3.341    B|87:CA=C (PRO)
       1.392       1.514       0.122       0.037       3.297    A|93:CG=CD1 (LEU)
       1.525       1.459      -0.066       0.020      -3.278    A|186:N=CA (HIS)
       1.466       1.531       0.065       0.020       3.273    A|87:CA=CB (PRO)
       1.440       1.525       0.085       0.026       3.267    A|218:CA=C (GLU)
       1.440       1.525       0.085       0.026       3.267    A|185:CA=C (THR)
       1.596       1.515      -0.081       0.025      -3.235    B|9:CG=CD (ARG)
       1.394       1.459       0.065       0.020       3.235    A|218:N=CA (GLU)
       1.518       1.474      -0.044       0.014      -3.168    B|187:CD=N (PRO)
       1.264       1.336       0.072       0.023       3.150    A|19:C(PRO)=A|20:N(LEU)
       1.443       1.525       0.082       0.026       3.149    B|155:CA=C (TRP)
       1.606       1.525      -0.081       0.026      -3.131    B|20:CA=C (LEU)
       1.444       1.525       0.081       0.026       3.130    B|94:CA=C (GLU)
       1.521       1.459      -0.062       0.020      -3.092    B|18:N=CA (VAL)
       1.608       1.543      -0.065       0.021      -3.077    B|18:CA=CB (VAL)
       1.445       1.525       0.080       0.026       3.066    A|203:CA=C (GLU)
       1.585       1.524      -0.061       0.020      -3.063    B|187:CA=C (PRO)
       1.446       1.525       0.079       0.026       3.037    B|203:CA=C (GLU)
       1.289       1.228      -0.061       0.020      -3.028    A|216:C=O (PRO)
       1.601       1.535      -0.066       0.022      -3.020    B|89:CA=CB (GLU)
       1.399       1.459       0.060       0.020       3.017    A|89:N=CA (GLU)
       1.417       1.468       0.051       0.017       3.015    A|11:N=CA (PRO)
       1.447       1.525       0.078       0.026       3.014    B|185:CA=C (THR)
       1.172       1.229       0.057       0.019       3.013    B|204:C=O (ILE)
       1.447       1.525       0.078       0.026       3.008    B|14:CA=C (TYR)
       1.440       1.521       0.081       0.027       3.007    A|184:CB=CG (ARG)
       1.434       1.521       0.087       0.029       3.005    B|215:CB=CG (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      66.868     128.400      61.532       2.100      29.301    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      70.199     128.400      58.201       2.100      27.715    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      74.077     128.400      54.323       2.100      25.868    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      67.684     120.600      52.916       2.200      24.053    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      81.290     111.700      30.410       1.400      21.721    B|187:CA=N=CD (PRO)
      86.948     128.400      41.452       2.100      19.739    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
     147.136     119.300     -27.836       1.500     -18.557    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     139.199     119.300     -19.899       1.500     -13.266    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     144.911     121.700     -23.211       2.500      -9.285    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     144.219     121.700     -22.519       2.500      -9.007    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     147.616     127.000     -20.616       2.400      -8.590    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.813     111.700      11.887       1.400       8.490    B|216:CA=N=CD (PRO)
     116.077     120.300       4.223       0.500       8.445    B|9:NE=CZ=NH1 (ARG)
      88.397     111.000      22.603       2.700       8.371    B|185:N=CA=C (THR)
      90.516     112.100      21.584       2.600       8.301    B|19:N=CA=C (PRO)
      90.678     112.100      21.422       2.600       8.239    A|216:N=CA=C (PRO)
     105.523     121.100      15.577       1.900       8.198    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
      89.313     111.000      21.687       2.700       8.032    B|218:N=CA=C (GLU)
     141.756     121.700     -20.056       2.500      -8.023    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     124.240     120.300      -3.940       0.500      -7.881    B|9:NE=CZ=NH2 (ARG)
      90.607     111.000      20.393       2.700       7.553    A|86:N=CA=C (ASP)
     101.106     111.500      10.394       1.400       7.424    B|19:CA=N=CD (PRO)
     133.961     114.200     -19.761       2.700      -7.319    A|89:CB=CG=CD (GLU)
     107.224     121.100      13.876       1.900       7.303    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     101.366     111.500      10.134       1.400       7.238    A|187:CA=N=CD (PRO)
     124.514     110.400     -14.114       2.000      -7.057    B|89:CB=CA=C (GLU)
     105.384     120.100      14.716       2.100       7.008    B|89:CA=C=O (GLU)
     113.690     103.200     -10.490       1.500      -6.994    B|216:CG=CD=N (PRO)
      92.931     103.200      10.269       1.500       6.846    B|10:CG=CD=N (PRO)
      92.552     111.000      18.448       2.700       6.832    A|204:N=CA=C (ILE)
     138.463     121.700     -16.763       2.500      -6.705    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      93.011     111.000      17.989       2.700       6.663    B|222:N=CA=C (PHE)
      93.716     111.000      17.284       2.700       6.401    B|93:N=CA=C (LEU)
     106.666     120.600      13.934       2.200       6.334    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     137.204     121.700     -15.504       2.500      -6.202    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     109.330     121.100      11.770       1.900       6.195    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
      94.288     111.000      16.712       2.700       6.190    B|204:N=CA=C (ILE)
     107.243     120.100      12.857       2.100       6.122    B|86:CA=C=O (ASP)
      98.577     110.200      11.623       1.900       6.118    B|215:CB=CA=C (LEU)
     112.348     103.200      -9.148       1.500      -6.099    B|90:CG=CD=N (PRO)
     100.080     117.100      17.020       2.800       6.079    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     136.876     121.700     -15.176       2.500      -6.070    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
      96.532     103.800       7.268       1.200       6.056    B|19:CG=CD=N (PRO)
      94.674     111.000      16.326       2.700       6.047    A|242:N=CA=C (THR)
     136.757     121.700     -15.057       2.500      -6.023    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
      94.767     111.000      16.233       2.700       6.012    B|155:N=CA=C (TRP)
     100.329     117.100      16.771       2.800       5.990    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     120.058     111.700      -8.358       1.400      -5.970    A|87:CA=N=CD (PRO)
     136.451     121.700     -14.751       2.500      -5.900    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
      96.741     103.800       7.059       1.200       5.883    A|90:CG=CD=N (PRO)
      96.988     112.100      15.112       2.600       5.812    A|90:N=CA=C (PRO)
     123.197     120.300      -2.897       0.500      -5.794    A|144:NE=CZ=NH1 (ARG)
     135.983     121.700     -14.283       2.500      -5.713    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      95.615     111.000      15.385       2.700       5.698    A|217:N=CA=C (GLU)
      97.506     112.100      14.594       2.600       5.613    A|87:N=CA=C (PRO)
     135.727     121.700     -14.027       2.500      -5.611    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
      94.835     103.200       8.365       1.500       5.577    A|87:CG=CD=N (PRO)
     135.395     121.700     -13.695       2.500      -5.478    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     135.362     121.700     -13.662       2.500      -5.465    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
      96.276     111.000      14.724       2.700       5.453    B|269:N=CA=C (THR)
     131.459     121.100     -10.359       1.900      -5.452    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     100.722     111.600      10.878       2.000       5.439    B|204:CB=CA=C (ILE)
      92.961     105.400      12.439       2.300       5.408    A|90:CB=CG=CD (PRO)
     117.109     128.400      11.291       2.100       5.377    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     122.936     120.300      -2.636       0.500      -5.273    B|144:NE=CZ=NH1 (ARG)
     125.145     111.000     -14.145       2.700      -5.239    B|186:N=CA=C (HIS)
     109.218     120.100      10.882       2.100       5.182    B|215:CA=C=O (LEU)
     134.551     121.700     -12.851       2.500      -5.141    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     134.497     121.700     -12.797       2.500      -5.119    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     122.856     120.300      -2.556       0.500      -5.112    A|184:NE=CZ=NH2 (ARG)
     134.444     121.700     -12.744       2.500      -5.098    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
      99.009     112.100      13.091       2.600       5.035    B|30:N=CA=C (PRO)
     103.228     117.100      13.872       2.800       4.954    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     120.290     110.400      -9.890       2.000      -4.945    B|9:CB=CA=C (ARG)
     124.261     113.400     -10.861       2.200      -4.937    B|9:CA=CB=CG (ARG)
      99.306     112.100      12.794       2.600       4.921    A|10:N=CA=C (PRO)
     104.833     111.700       6.867       1.400       4.905    B|90:CA=N=CD (PRO)
     133.798     121.700     -12.098       2.500      -4.839    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     101.141     110.300       9.159       1.900       4.821    B|185:N=CA=CB (THR)
     123.997     112.000     -11.997       2.500      -4.799    A|187:CB=CA=C (PRO)
     109.786     121.700      11.914       2.500       4.766    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     133.553     121.700     -11.853       2.500      -4.741    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     106.834     117.200      10.366       2.200       4.712    B|216:CA(PRO)=B|216:C(PRO)=B|217:N(GLU)
     101.053     110.400       9.347       2.000       4.673    B|184:CB=CA=C (ARG)
     118.951     110.600      -8.351       1.800      -4.640    B|9:N=CA=CB (ARG)
     110.370     120.100       9.730       2.100       4.633    A|86:CA=C=O (ASP)
     133.275     121.700     -11.575       2.500      -4.630    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     119.650     110.400      -9.250       2.000      -4.625    B|86:CB=CA=C (ASP)
     133.132     121.700     -11.432       2.500      -4.573    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
      96.230     104.800       8.570       1.900       4.511    A|87:CA=CB=CG (PRO)
     104.502     117.100      12.598       2.800       4.499    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     110.700     120.100       9.400       2.100       4.476    B|18:CA=C=O (VAL)
     132.850     121.700     -11.150       2.500      -4.460    B|8:C(SER)=B|9:N(ARG)=B|9:CA(ARG)
     102.582     110.600       8.018       1.800       4.454    B|94:N=CA=CB (GLU)
      95.166     105.400      10.234       2.300       4.450    B|19:CB=CG=CD (PRO)
     132.780     121.700     -11.080       2.500      -4.432    A|222:C(PHE)=A|223:N(MET)=A|223:CA(MET)
      99.655     111.600      11.945       2.700       4.424    A|242:CB=CA=C (THR)
     125.934     119.300      -6.634       1.500      -4.423    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
     112.752     121.100       8.348       1.900       4.393    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     130.687     120.200     -10.487       2.400      -4.370    B|100:CA=C=O (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.320      90.000      87.680      20.000       4.384    A|81:CA=CB=CG=CD1 (PHE)
       6.408      90.000      83.592      20.000       4.180    A|53:CA=CB=CG=CD1 (TRP)
       6.433      90.000      83.567      20.000       4.178    B|53:CA=CB=CG=CD1 (TRP)
       6.677      90.000      83.323      20.000       4.166    B|81:CA=CB=CG=CD1 (PHE)
     119.884      60.000     -59.884      15.000      -3.992    B|154:N=CA=CB=CG2 (THR)
     119.861      60.000     -59.861      15.000      -3.991    B|94:CA=CB=CG=CD (GLU)
     120.322     180.000      59.678      15.000       3.979    B|217:N=CA=CB=CG (GLU)
    -120.424    -180.000     -59.576      15.000      -3.972    A|234:CA=CB=CG=CD (LYS)
     119.114      60.000     -59.114      15.000      -3.941    A|89:CA=CB=CG=CD (GLU)
    -118.899     -60.000      58.899      15.000       3.927    B|260:CB=CG=SD=CE (MET)
     118.276      60.000     -58.276      15.000      -3.885    A|147:CA=CB=CG=CD (LYS)
    -167.621     -90.000      77.621      20.000       3.881    A|186:CA=CB=CG=ND1 (HIS)
    -118.072     -60.000      58.072      15.000       3.871    A|184:N=CA=CB=CG (ARG)
    -121.999    -180.000     -58.001      15.000      -3.867    A|181:N=CA=CB=CG (GLU)
    -117.627     -60.000      57.627      15.000       3.842    A|58:CA=CB=CG=CD2 (LEU)
    -117.519     -60.000      57.519      15.000       3.835    B|209:N=CA=CB=CG (GLU)
      14.478      90.000      75.522      20.000       3.776    A|139:CA=CB=CG=CD1 (TYR)
      -3.375     -60.000     -56.625      15.000      -3.775    B|230:CG=CD=CE=NZ (LYS)
      15.084      90.000      74.916      20.000       3.746    B|139:CA=CB=CG=CD1 (TYR)
    -123.877    -180.000     -56.123      15.000      -3.742    B|31:N=CA=CB=CG (LEU)
       4.012      60.000      55.988      15.000       3.733    B|31:CA=CB=CG=CD2 (LEU)
    -124.365    -180.000     -55.635      15.000      -3.709    B|13:CA=CB=CG=CD (GLU)
    -124.643    -180.000     -55.357      15.000      -3.690    A|106:CA=CB=CG=CD (LYS)
     124.697     180.000      55.303      15.000       3.687    A|94:CA=CB=CG=CD (GLU)
     124.755     180.000      55.245      15.000       3.683    B|57:N=CA=CB=CG2 (ILE)
     115.064      60.000     -55.064      15.000      -3.671    B|89:N=CA=CB=CG (GLU)
     124.998     180.000      55.002      15.000       3.667    B|260:CA=CB=CG=SD (MET)
    -125.020    -180.000     -54.980      15.000      -3.665    B|58:CA=CB=CG=CD2 (LEU)
     125.684     180.000      54.316      15.000       3.621    B|122:CG=CD=CE=NZ (LYS)
    -113.849     -60.000      53.849      15.000       3.590    A|209:N=CA=CB=CG (GLU)
    -126.946    -180.000     -53.054      15.000      -3.537    A|12:N=CA=CB=CG (LEU)
     127.070     180.000      52.930      15.000       3.529    A|204:N=CA=CB=CG2 (ILE)
     127.253     180.000      52.747      15.000       3.516    A|111:CA=CB=CG=CD2 (LEU)
    -111.589     -60.000      51.589      15.000       3.439    B|178:N=CA=CB=CG (GLU)
     128.533     180.000      51.467      15.000       3.431    B|111:CA=CB=CG=CD2 (LEU)
    -111.141     -60.000      51.141      15.000       3.409    B|186:N=CA=CB=CG (HIS)
    -129.012    -180.000     -50.988      15.000      -3.399    A|13:N=CA=CB=CG (GLU)
    -129.148    -180.000     -50.852      15.000      -3.390    B|182:CA=CB=CG=CD2 (LEU)
    -129.322    -180.000     -50.678      15.000      -3.379    A|275:CA=CB=CG=CD (ARG)
     110.605      60.000     -50.605      15.000      -3.374    A|283:CG=CD=CE=NZ (LYS)
    -129.908    -180.000     -50.092      15.000      -3.339    B|287:N=CA=CB=SG (CYS)
     129.999     180.000      50.001      15.000       3.333    B|234:CG=CD=CE=NZ (LYS)
     130.527     180.000      49.473      15.000       3.298    B|217:CA=CB=CG=CD (GLU)
    -109.341     -60.000      49.341      15.000       3.289    B|9:N=CA=CB=CG (ARG)
    -109.180     -60.000      49.180      15.000       3.279    B|41:CA=CB=CG=CD2 (LEU)
    -131.034    -180.000     -48.966      15.000      -3.264    A|287:N=CA=CB=SG (CYS)
    -108.794     -60.000      48.794      15.000       3.253    A|147:N=CA=CB=CG (LYS)
    -131.861    -180.000     -48.139      15.000      -3.209    B|242:N=CA=CB=CG2 (THR)
     107.987      60.000     -47.987      15.000      -3.199    A|209:CA=CB=CG=CD (GLU)
    -132.180    -180.000     -47.820      15.000      -3.188    B|60:N=CA=CB=CG (MET)
    -107.807     -60.000      47.807      15.000       3.187    A|206:CB=CG=CD=CE (LYS)
    -132.206    -180.000     -47.794      15.000      -3.186    A|151:N=CA=CB=CG (GLU)
     107.775      60.000     -47.775      15.000      -3.185    B|209:CA=CB=CG=CD (GLU)
    -132.232    -180.000     -47.768      15.000      -3.185    A|60:N=CA=CB=CG (MET)
    -107.704     -60.000      47.704      15.000       3.180    A|41:CA=CB=CG=CD2 (LEU)
     132.373     180.000      47.627      15.000       3.175    A|289:CA=CB=CG=CD2 (LEU)
     132.536     180.000      47.464      15.000       3.164    B|147:CA=CB=CG=CD (LYS)
    -132.599    -180.000     -47.401      15.000      -3.160    B|289:N=CA=CB=CG (LEU)
     107.341      60.000     -47.341      15.000      -3.156    B|205:CA=CB=CG=CD (GLN)
    -107.250     -60.000      47.250      15.000       3.150    B|206:CB=CG=CD=CE (LYS)
    -132.751    -180.000     -47.249      15.000      -3.150    B|275:CA=CB=CG=CD (ARG)
     132.830     180.000      47.170      15.000       3.145    B|174:CA=CB=CG=CD (GLN)
    -132.831    -180.000     -47.169      15.000      -3.145    A|22:N=CA=CB=CG (LYS)
    -133.144    -180.000     -46.856      15.000      -3.124    B|260:N=CA=CB=CG (MET)
     133.148     180.000      46.852      15.000       3.123    B|266:N=CA=CB=CG2 (THR)
    -106.852     -60.000      46.852      15.000       3.123    A|230:N=CA=CB=CG (LYS)
    -133.704    -180.000     -46.296      15.000      -3.086    B|184:CB=CG=CD=NE (ARG)
     133.923     180.000      46.077      15.000       3.072    A|223:CB=CG=SD=CE (MET)
    -134.082    -180.000     -45.918      15.000      -3.061    A|289:N=CA=CB=CG (LEU)
    -134.241    -180.000     -45.759      15.000      -3.051    A|184:CB=CG=CD=NE (ARG)
    -105.636     -60.000      45.636      15.000       3.042    B|181:CA=CB=CG=CD (GLU)
    -105.631     -60.000      45.631      15.000       3.042    A|93:CA=CB=CG=CD2 (LEU)
     134.377     180.000      45.623      15.000       3.042    A|266:N=CA=CB=CG2 (THR)
     134.385     180.000      45.615      15.000       3.041    A|234:N=CA=CB=CG (LYS)
    -105.324     -60.000      45.324      15.000       3.022    B|181:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.472       0.020      23.593    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.469       0.020      23.439    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.364       0.020      18.196    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.263       0.020      13.150    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.241       0.020      12.037    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.219       0.020      10.954    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.153       0.020       7.649    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.149       0.020       7.431    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.132       0.020       6.606    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.116       0.020       5.781    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.110       0.020       5.518    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.110       0.020       5.480    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.093       0.020       4.672    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.093       0.020       4.648    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.092       0.020       4.602    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.089       0.020       4.474    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.088       0.020       4.389    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.083       0.020       4.142    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.077       0.020       3.859    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.075       0.020       3.766    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.075       0.020       3.737    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.070       0.020       3.479    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.069       0.020       3.464    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.067       0.020       3.346    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.067       0.020       3.342    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.065       0.020       3.255    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
       0.065       0.020       3.244    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.158    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.060       0.020       3.012    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.224       3.670       3.446       0.200      17.231    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.506       3.440       2.934       0.200      14.672    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.051       3.840       2.789       0.200      13.943    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.084       3.670       2.586       0.200      12.928    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.357       3.840       2.483       0.200      12.417    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.897       3.350       2.453       0.200      12.265    B|13:CD(GLU)=B|22:NZ(LYS)
       0.998       3.440       2.442       0.200      12.209    A|13:OE1(GLU)=A|22:CE(LYS)
       1.115       3.520       2.405       0.200      12.025    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.335       3.670       2.335       0.200      11.673    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.195       3.520       2.325       0.200      11.625    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.197       3.520       2.323       0.200      11.617    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.261       3.570       2.309       0.200      11.545    B|18:CA(VAL)=B|19:CD(PRO)
       1.575       3.870       2.295       0.200      11.476    B|18:CA(VAL)=B|19:CG(PRO)
       1.093       3.350       2.257       0.200      11.284    A|13:CD(GLU)=A|22:NZ(LYS)
       1.466       3.670       2.204       0.200      11.018    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.352       3.550       2.198       0.200      10.988    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.504       3.700       2.196       0.200      10.982    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.278       3.470       2.192       0.200      10.960    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.080       3.270       2.190       0.200      10.949    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.252       3.440       2.188       0.200      10.940    B|13:OE2(GLU)=B|22:CE(LYS)
       0.661       2.820       2.159       0.200      10.793    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.609       3.670       2.061       0.200      10.304    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.636       3.670       2.034       0.200      10.169    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.671       3.700       2.029       0.200      10.145    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.493       3.520       2.027       0.200      10.133    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.500       3.520       2.020       0.200      10.102    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       0.820       2.820       2.000       0.200       9.999    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.448       3.440       1.992       0.200       9.961    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.069       3.040       1.971       0.200       9.856    A|86:O(ASP)=A|87:O(PRO)
       1.261       3.190       1.929       0.200       9.646    B|186:O(HIS)=B|187:CD(PRO)
       1.277       3.190       1.913       0.200       9.566    B|215:O(LEU)=B|216:CD(PRO)
       1.556       3.440       1.884       0.200       9.418    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.164       3.040       1.876       0.200       9.379    B|203:O(GLU)=B|204:O(ILE)
       1.986       3.840       1.854       0.200       9.268    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.589       3.440       1.851       0.200       9.255    A|13:OE1(GLU)=A|22:CD(LYS)
       1.534       3.350       1.816       0.200       9.081    A|279:CG(ASP)=A|283:NZ(LYS)
       1.737       3.550       1.813       0.200       9.065    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.240       3.040       1.800       0.200       9.001    A|203:O(GLU)=A|204:O(ILE)
       1.727       3.520       1.793       0.200       8.967    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.877       3.670       1.793       0.200       8.963    A|13:CD(GLU)=A|22:CE(LYS)
       2.091       3.860       1.769       0.200       8.847    A|215:CD2(LEU)=A|220:CG(MET)
       1.807       3.570       1.763       0.200       8.814    A|86:CA(ASP)=A|87:CD(PRO)
       1.913       3.670       1.757       0.200       8.783    B|13:CD(GLU)=B|22:CE(LYS)
       1.458       3.200       1.742       0.200       8.710    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.107       3.840       1.733       0.200       8.663    B|89:CG(GLU)=B|90:CD(PRO)
       1.812       3.540       1.728       0.200       8.642    A|204:CG2(ILE)=A|205:N(GLN)
       1.628       3.350       1.722       0.200       8.612    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.870       3.540       1.670       0.200       8.352    B|204:CG2(ILE)=B|205:N(GLN)
       2.187       3.840       1.653       0.200       8.265    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.233       3.870       1.637       0.200       8.184    B|18:CB(VAL)=B|19:CG(PRO)
       2.191       3.820       1.629       0.200       8.147    A|215:CD2(LEU)=A|220:SD(MET)
       1.724       3.350       1.626       0.200       8.131    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.817       3.440       1.623       0.200       8.116    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.242       3.860       1.618       0.200       8.091    B|18:CG1(VAL)=B|19:CG(PRO)
       2.270       3.840       1.570       0.200       7.852    A|10:CD(PRO)=A|11:CD(PRO)
       1.482       3.040       1.558       0.200       7.791    B|92:O(GLY)=B|93:O(LEU)
       1.483       3.040       1.557       0.200       7.787    A|241:O(THR)=A|242:O(THR)
       1.637       3.190       1.553       0.200       7.767    B|89:O(GLU)=B|90:CD(PRO)
       1.519       3.040       1.521       0.200       7.604    B|216:O(PRO)=B|218:O(GLU)
       2.326       3.840       1.514       0.200       7.568    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.328       3.840       1.512       0.200       7.559    B|13:CG(GLU)=B|22:CE(LYS)
       1.929       3.440       1.511       0.200       7.557    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.012       3.520       1.508       0.200       7.541    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.316       2.820       1.504       0.200       7.522    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.975       3.440       1.465       0.200       7.323    B|7:O(THR)=B|11:CD(PRO)
       2.067       3.520       1.453       0.200       7.266    B|18:N(VAL)=B|19:CD(PRO)
       2.050       3.470       1.420       0.200       7.098    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.888       3.270       1.382       0.200       6.908    B|203:C(GLU)=B|204:O(ILE)
       1.664       3.040       1.376       0.200       6.881    B|29:O(GLY)=B|30:O(PRO)
       2.145       3.520       1.375       0.200       6.874    B|13:CG(GLU)=B|22:NZ(LYS)
       2.468       3.840       1.372       0.200       6.860    A|10:CG(PRO)=A|11:CD(PRO)
       1.676       3.040       1.364       0.200       6.818    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       1.683       3.040       1.357       0.200       6.783    B|219:O(THR)=B|222:O(PHE)
       1.780       3.120       1.340       0.200       6.702    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.937       3.270       1.333       0.200       6.663    A|86:C(ASP)=A|87:O(PRO)
       2.110       3.440       1.330       0.200       6.649    A|214:O(SER)=A|216:CD(PRO)
       2.112       3.440       1.328       0.200       6.638    B|186:O(HIS)=B|187:CG(PRO)
       1.416       2.740       1.324       0.200       6.622    B|14:OH(TYR)=B|166:OE2(GLU)
       1.721       3.040       1.319       0.200       6.593    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.524       3.840       1.316       0.200       6.579    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.565       3.880       1.315       0.200       6.575    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.955       3.270       1.315       0.200       6.573    A|203:C(GLU)=A|204:O(ILE)
       2.128       3.440       1.312       0.200       6.562    B|89:O(GLU)=B|90:CG(PRO)
       2.136       3.440       1.304       0.200       6.520    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.968       3.270       1.302       0.200       6.510    A|86:O(ASP)=A|87:C(PRO)
       2.272       3.570       1.298       0.200       6.491    B|89:CA(GLU)=B|90:CD(PRO)
       2.142       3.440       1.298       0.200       6.491    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       2.384       3.670       1.286       0.200       6.429    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.172       3.440       1.268       0.200       6.340    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.317       3.570       1.253       0.200       6.264    A|215:CA(LEU)=A|216:CD(PRO)
       2.022       3.270       1.248       0.200       6.242    B|216:C(PRO)=B|218:O(GLU)
       2.606       3.840       1.234       0.200       6.172    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.441       3.670       1.229       0.200       6.146    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.298       3.520       1.222       0.200       6.112    A|217:CG(GLU)=A|218:N(GLU)
       2.648       3.870       1.222       0.200       6.108    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.600       2.820       1.220       0.200       6.102    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.309       3.520       1.211       0.200       6.057    A|9:N(ARG)=A|10:CD(PRO)
       2.637       3.840       1.203       0.200       6.017    B|89:CB(GLU)=B|90:CD(PRO)
       2.237       3.440       1.203       0.200       6.015    B|215:O(LEU)=B|216:CG(PRO)
       1.538       2.740       1.202       0.200       6.010    A|14:OH(TYR)=A|166:OE2(GLU)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -45.590      10.590      56.180      16.520       3.401    B|9:CB=CG (ARG)
      23.234       4.450     -18.784       5.870      -3.200    B|10:CB=CG (PRO)
 

  Have      0 atom centres with inverted chirality and 
            7 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    -8.883   -25.000   -16.117     3.000    -5.372  (half harmonic - active)
                                             B|86:CA     ASP     1.00    60.03
                                              B|86:N     ASP     1.00    60.44
                                             B|86:CB     ASP     1.00    64.99
                                              B|86:C     ASP     1.00    55.00
  
 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)
             4.94                B|178:CB (GLU)       
             4.40                B|178:O (GLU)        
             4.29                A|18:O (VAL)         
             4.28                B|272:O (GLN)        
             4.26                A|272:O (GLN)        
             4.25                B|18:O (VAL)         
             4.09                A|183:OG (SER)       
             3.97                A|154:O (THR)        
             3.93                B|154:O (THR)        
             3.92                B|104:CG (LEU)       
             3.91                A|104:CG (LEU)       
             3.63                A|183:CB (SER)       
             3.53                B|147:CD (LYS)       
             3.49                A|147:CD (LYS)       
             3.40                B|207:CB (ILE)       
             3.34                A|156:N (ASP)        
             3.33                B|156:N (ASP)        
             3.29                A|99:O (THR)         
             3.29                B|92:CA (GLY)        
             3.23                B|207:CD1 (ILE)      
             3.18                B|99:O (THR)         
             3.16                A|92:CA (GLY)        
             3.12                A|272:C (GLN)        
             3.11                B|272:C (GLN)        
 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
            99.58                A|23:OH (TYR)        
            99.58                B|23:OH (TYR)        
            99.13                B|35:CG (GLN)        
            99.13                A|35:CG (GLN)        
            94.88                B|154:CG2 (THR)      
            94.88                A|154:CG2 (THR)      
            94.27                B|177:NE2 (GLN)      
            94.27                A|177:NE2 (GLN)      
            92.93                A|154:OG1 (THR)      
            92.93                B|154:OG1 (THR)      
            92.40                B|177:OE1 (GLN)      
            92.40                A|177:OE1 (GLN)      
            91.99                B|26:OE2 (GLU)       
            91.99                A|26:OE2 (GLU)       
            90.24                B|181:OE1 (GLU)      
            90.24                A|181:OE1 (GLU)      
            88.86                B|260:CE (MET)       
            88.86                A|260:CE (MET)       
            88.25                A|234:CG (LYS)       
            88.25                B|234:CG (LYS)       
            87.47                A|104:CD1 (LEU)      
            87.47                B|104:CD1 (LEU)      
            87.38                B|104:CD2 (LEU)      
            87.38                A|104:CD2 (LEU)      
            87.21                B|35:OE1 (GLN)       
            87.21                A|35:OE1 (GLN)       
            87.18                B|260:CG (MET)       
            87.18                A|260:CG (MET)       
            86.50                B|63:OE1 (GLN)       
            86.50                A|63:OE1 (GLN)       
            85.30                B|181:CD (GLU)       
            85.30                A|181:CD (GLU)       
            84.43                A|7:O (THR)          
            83.55                A|234:CD (LYS)       
            83.55                B|234:CD (LYS)       
            83.36                A|283:NZ (LYS)       
            83.36                B|283:NZ (LYS)       
            82.88                B|22:CG (LYS)        
            82.88                A|22:CG (LYS)        
            80.62                B|151:OE1 (GLU)      
            80.62                A|151:OE1 (GLU)      
            79.90                B|207:O (ILE)        
            79.89                B|26:OE1 (GLU)       
            79.89                A|26:OE1 (GLU)       
            77.68                A|35:NE2 (GLN)       
            77.68                B|35:NE2 (GLN)       
            75.85                A|234:NZ (LYS)       
            75.85                B|234:NZ (LYS)       
            75.12                A|22:CE (LYS)        
            75.12                B|22:CE (LYS)        
            70.08                A|7:CA (THR)         
            68.62                B|63:NE2 (GLN)       
            68.62                A|63:NE2 (GLN)       
            67.89                B|99:OG1 (THR)       
            67.89                A|99:OG1 (THR)       
            67.64                A|7:C (THR)          
            67.54                B|156:OD1 (ASP)      
            67.54                A|156:OD1 (ASP)      
            67.29                B|234:CE (LYS)       
            67.29                A|234:CE (LYS)       
            65.20                B|178:OE1 (GLU)      
            64.65                A|14:CE2 (TYR)       
            64.65                B|14:CE2 (TYR)       
            64.44                A|183:O (SER)        
            64.18                B|178:OE2 (GLU)      
            62.61                B|22:CD (LYS)        
            62.61                A|22:CD (LYS)        
            61.39                A|181:OE2 (GLU)      
            61.39                B|181:OE2 (GLU)      
            61.05                B|283:CE (LYS)       
            61.05                A|283:CE (LYS)       
            60.89                B|14:CD2 (TYR)       
            60.89                A|14:CD2 (TYR)       
            60.61                B|178:CD (GLU)       
            60.09                B|156:OD2 (ASP)      
            60.09                A|156:OD2 (ASP)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        13.113
       111.2     B|90:CD(PRO)        
       108.2     A|38:CB(PRO)        
       104.3     A|89:CD(GLU)        
       104.2     B|9:CZ(ARG)         
       101.8     A|90:CG(PRO)        
        95.2     A|90:CD(PRO)        
        94.2     A|89:CG(GLU)        
        91.7     B|187:N(PRO)        
        90.3     B|89:C(GLU)         
        89.4     B|187:CD(PRO)       
        87.4     B|9:NH2(ARG)        
        86.1     A|90:CB(PRO)        
        86.1     B|19:CD(PRO)        
        84.2     B|90:N(PRO)         
        77.2     A|87:CD(PRO)        
        75.4     B|216:N(PRO)        
        74.8     A|89:OE2(GLU)       
        74.3     B|216:CD(PRO)       
        72.8     B|18:CA(VAL)        
        70.4     B|215:C(LEU)        
        69.8     A|90:CA(PRO)        
        69.1     B|186:C(HIS)        
        63.3     B|89:O(GLU)         
        63.3     A|87:CG(PRO)        
        63.2     B|9:NH1(ARG)        
        63.2     B|18:C(VAL)         
        62.8     A|86:C(ASP)         
        57.9     A|187:CD(PRO)       
        57.9     B|89:CA(GLU)        
        56.8     B|22:NZ(LYS)        
        56.7     A|89:OE1(GLU)       
        54.7     A|38:CG(PRO)        
        54.4     B|19:CG(PRO)        
        54.0     A|86:O(ASP)         
        52.4     B|19:N(PRO)         
        51.8     A|87:N(PRO)         
        51.5     A|38:CA(PRO)        
        48.9     A|187:N(PRO)        
        46.8     A|86:CA(ASP)        
        46.1     B|187:CA(PRO)       
        45.5     A|187:CA(PRO)       
        45.4     A|22:NZ(LYS)        
        44.7     A|13:OE1(GLU)       
        44.1     A|22:CE(LYS)        
        43.9     B|22:CE(LYS)        
        43.2     A|186:C(HIS)        
        42.9     A|90:N(PRO)         
        42.2     A|186:O(HIS)        
        41.4     B|13:CD(GLU)        
        41.1     B|13:OE2(GLU)       
        40.3     B|90:CA(PRO)        
        39.8     A|186:CA(HIS)       
        38.3     B|9:NE(ARG)         
        38.0     A|90:C(PRO)         
        37.4     A|13:CD(GLU)        
        36.5     A|86:CG(ASP)        
        33.7     B|215:O(LEU)        
        33.1     A|87:CA(PRO)        
        32.2     A|10:CD(PRO)        
        31.8     A|38:CD(PRO)        
        31.7     A|89:CB(GLU)        
        30.6     A|87:O(PRO)         
        28.4     A|86:OD1(ASP)       
        27.3     B|204:O(ILE)        
        26.9     A|216:CD(PRO)       
        26.8     B|13:CG(GLU)        
        26.7     A|283:NZ(LYS)       
        26.6     B|216:CA(PRO)       
        26.4     A|215:CD2(LEU)      
        25.9     A|204:O(ILE)        
        25.8     A|11:CD(PRO)        
        25.4     B|86:C(ASP)         
        24.3     A|86:CB(ASP)        
        24.2     B|218:O(GLU)        
        23.7     B|186:O(HIS)        
        23.2     B|89:CG(GLU)        
        22.6     A|204:CG2(ILE)      
        22.5     A|10:CG(PRO)        
        22.2     B|86:CA(ASP)        
        21.9     B|19:CA(PRO)        
        21.8     B|204:C(ILE)        
        21.8     A|87:CB(PRO)        
        21.5     B|216:CG(PRO)       
        21.2     A|242:O(THR)        
        21.1     A|204:C(ILE)        
        20.7     B|205:N(GLN)        
        20.7     B|215:CA(LEU)       
        20.4     B|10:CD(PRO)        
        20.4     A|220:CG(MET)       
        20.2     B|203:O(GLU)        
        20.1     B|222:O(PHE)        
        20.1     A|13:OE2(GLU)       
        19.9     A|22:CD(LYS)        
        19.9     A|205:N(GLN)        
        19.9     B|93:O(LEU)         
        19.8     B|90:CG(PRO)        
        19.7     B|204:CG2(ILE)      
        19.2     A|203:O(GLU)        
        19.2     B|185:C(THR)        
        18.6     A|216:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
