 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0224       1.145     12361.02       2.620
     ANGL bond angles (degs)        6406       2.000        2.72       1.701     37079.71       5.788
     TORS split-harmonic tors       1049       0.000       24.43       1.561         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.43                  3469.97       3.308
     TRIG.onal planes (angs)         110       2.000      0.0115       0.574        72.47       0.659
     PLAN general plane (angs)       666       5.000      0.0428       2.139     15232.15      22.871
     BCORrelations (angs*2)         4718      20.000       2.746       0.469     20716.24       4.391
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5568       4.000                             86359.34
     CHIRAL (gelly semiharmon)       584       5.000                               180.87
     SIM similarity restraint for NCS and/or TARGET                              13109.58
     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                           7.99 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        33 bond lengths. Worst is    19.4 sigs     1.58 Angs B|9:CZ=NH2 (ARG)
 WARNING:        91 bond angles.  Worst is    37.9 sigs   139.25 degs B|9:NE=CZ=NH1 (ARG)
 WARNING:        12 planes.       Worst is    24.0 sigs     0.48 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:       140 idealD contacts. Worst    18.1 sigs     0.04 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0224         2.723  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.578       1.326      -0.252       0.013     -19.358    B|9:CZ=NH2 (ARG)
       1.955       1.512      -0.443       0.027     -16.409    A|90:CG=CD (PRO)
       1.877       1.525      -0.352       0.026     -13.533    B|18:CA=C (VAL)
       1.636       1.460      -0.176       0.017     -10.328    B|9:CD=NE (ARG)
       1.195       1.326       0.131       0.013      10.057    B|9:CZ=NH1 (ARG)
       1.447       1.326      -0.121       0.013      -9.323    B|9:NE=CZ (ARG)
       1.699       1.524      -0.175       0.020      -8.760    A|90:CA=C (PRO)
       1.225       1.502       0.277       0.033       8.405    B|216:CG=CD (PRO)
       1.385       1.229      -0.156       0.019      -8.219    B|89:C=O (GLU)
       1.189       1.506       0.317       0.039       8.127    A|187:CB=CG (PRO)
       1.678       1.486      -0.192       0.025      -7.668    B|22:CE=NZ (LYS)
       1.671       1.533      -0.138       0.018      -7.641    A|90:CA=CB (PRO)
       1.722       1.525      -0.197       0.026      -7.592    B|89:CA=C (GLU)
       1.377       1.228      -0.149       0.020      -7.433    A|90:C=O (PRO)
       1.314       1.459       0.145       0.020       7.268    B|186:N=CA (HIS)
       1.374       1.474       0.100       0.014       7.167    B|90:CD=N (PRO)
       1.853       1.495      -0.358       0.050      -7.159    A|38:CB=CG (PRO)
       1.773       1.506      -0.267       0.039      -6.840    A|90:CB=CG (PRO)
       1.379       1.474       0.095       0.014       6.772    A|187:CD=N (PRO)
       1.559       1.474      -0.085       0.014      -6.073    A|90:CD=N (PRO)
       1.676       1.512      -0.164       0.027      -6.060    A|187:CG=CD (PRO)
       1.387       1.249      -0.138       0.023      -6.009    A|86:CG=OD1 (ASP)
       1.554       1.474      -0.080       0.014      -5.726    B|187:CD=N (PRO)
       1.565       1.468      -0.097       0.017      -5.706    A|90:N=CA (PRO)
       1.598       1.515      -0.083       0.015      -5.546    A|89:CG=CD (GLU)
       1.397       1.326      -0.071       0.013      -5.457    B|144:NE=CZ (ARG)
       1.384       1.525       0.141       0.026       5.432    A|89:CA=C (GLU)
       1.323       1.502       0.179       0.033       5.422    A|216:CG=CD (PRO)
       1.384       1.525       0.141       0.026       5.414    B|86:CA=C (ASP)
       1.393       1.326      -0.067       0.013      -5.169    A|144:CZ=NH1 (ARG)
       1.546       1.474      -0.072       0.014      -5.168    B|87:CD=N (PRO)
       1.391       1.525       0.134       0.026       5.156    B|217:CA=C (GLU)
       1.635       1.508      -0.127       0.025      -5.072    A|22:CD=CE (LYS)
       1.354       1.509       0.155       0.032       4.838    A|220:CB=CG (MET)
       1.404       1.525       0.121       0.026       4.673    A|217:CA=C (GLU)
       1.647       1.521      -0.126       0.027      -4.669    B|9:CB=CG (ARG)
       1.646       1.525      -0.121       0.026      -4.663    A|86:CA=C (ASP)
       1.229       1.336       0.107       0.023       4.649    B|185:C(THR)=B|186:N(HIS)
       1.385       1.326      -0.059       0.013      -4.563    A|184:CZ=NH2 (ARG)
       1.544       1.468      -0.076       0.017      -4.489    B|187:N=CA (PRO)
       1.597       1.486      -0.111       0.025      -4.447    A|22:CE=NZ (LYS)
       1.432       1.533       0.101       0.023       4.386    B|215:CA=CB (LEU)
       1.612       1.533      -0.079       0.018      -4.378    B|19:CA=CB (PRO)
       1.612       1.524      -0.088       0.020      -4.377    B|19:CA=C (PRO)
       1.374       1.459       0.085       0.020       4.266    B|218:N=CA (GLU)
       1.288       1.495       0.207       0.050       4.147    B|216:CB=CG (PRO)
       1.639       1.502      -0.137       0.033      -4.142    A|38:CG=CD (PRO)
       1.428       1.336      -0.092       0.023      -4.012    B|19:C(PRO)=B|20:N(LEU)
       1.262       1.338       0.076       0.019       4.006    B|18:C(VAL)=B|19:N(PRO)
       1.377       1.326      -0.051       0.013      -3.923    B|144:CZ=NH1 (ARG)
       1.423       1.525       0.102       0.026       3.916    A|205:CA=C (GLN)
       1.426       1.336      -0.090       0.023      -3.913    B|8:C(SER)=B|9:N(ARG)
       1.608       1.531      -0.077       0.020      -3.830    A|38:CA=CB (PRO)
       1.590       1.517      -0.073       0.019      -3.824    A|89:CB=CG (GLU)
       1.452       1.535       0.083       0.022       3.763    B|186:CA=CB (HIS)
       1.571       1.515      -0.056       0.015      -3.762    B|13:CG=CD (GLU)
       1.277       1.326       0.049       0.013       3.734    A|144:CZ=NH2 (ARG)
       1.457       1.531       0.074       0.020       3.711    A|87:CA=CB (PRO)
       1.598       1.524      -0.074       0.020      -3.687    B|87:CA=C (PRO)
       1.597       1.524      -0.073       0.020      -3.644    B|10:CA=C (PRO)
       1.676       1.495      -0.181       0.050      -3.623    A|87:CB=CG (PRO)
       1.418       1.336      -0.082       0.023      -3.562    B|85:C(ASN)=B|86:N(ASP)
       1.299       1.228      -0.071       0.020      -3.556    A|216:C=O (PRO)
       1.330       1.249      -0.081       0.023      -3.534    A|279:CG=OD1 (ASP)
       1.434       1.525       0.091       0.026       3.517    A|185:CA=C (THR)
       1.389       1.459       0.070       0.020       3.505    B|89:N=CA (GLU)
       1.298       1.228      -0.070       0.020      -3.489    B|100:C=O (PRO)
       1.371       1.326      -0.045       0.013      -3.482    A|144:NE=CZ (ARG)
       1.257       1.336       0.079       0.023       3.446    A|19:C(PRO)=A|20:N(LEU)
       1.387       1.514       0.127       0.037       3.433    A|93:CG=CD1 (LEU)
       1.390       1.459       0.069       0.020       3.425    A|89:N=CA (GLU)
       1.376       1.506       0.130       0.039       3.336    B|19:CB=CG (PRO)
       1.393       1.459       0.066       0.020       3.319    A|218:N=CA (GLU)
       1.412       1.468       0.056       0.017       3.305    A|11:N=CA (PRO)
       1.167       1.229       0.062       0.019       3.286    B|204:C=O (ILE)
       1.597       1.515      -0.082       0.025      -3.283    B|9:CG=CD (ARG)
       1.463       1.535       0.072       0.022       3.272    B|13:CA=CB (GLU)
       1.440       1.525       0.085       0.026       3.260    B|155:CA=C (TRP)
       1.426       1.521       0.095       0.029       3.259    B|215:CB=CG (LEU)
       1.441       1.525       0.084       0.026       3.242    B|203:CA=C (GLU)
       1.288       1.252      -0.036       0.011      -3.238    A|89:CD=OE1 (GLU)
       1.399       1.338      -0.061       0.019      -3.227    B|215:C(LEU)=B|216:N(PRO)
       1.441       1.525       0.084       0.026       3.225    A|218:CA=C (GLU)
       1.395       1.459       0.064       0.020       3.225    A|122:N=CA (LYS)
       1.442       1.525       0.083       0.026       3.210    A|203:CA=C (GLU)
       1.443       1.525       0.082       0.026       3.159    B|14:CA=C (TYR)
       1.443       1.525       0.082       0.026       3.146    B|94:CA=C (GLU)
       1.604       1.535      -0.069       0.022      -3.134    B|9:CA=CB (ARG)
       1.521       1.459      -0.062       0.020      -3.094    B|18:N=CA (VAL)
       1.401       1.502       0.101       0.033       3.060    A|30:CG=CD (PRO)
       1.285       1.252      -0.033       0.011      -3.042    A|89:CD=OE2 (GLU)
       1.607       1.543      -0.064       0.021      -3.036    B|18:CA=CB (VAL)
       1.520       1.459      -0.061       0.020      -3.032    A|186:N=CA (HIS)
       1.601       1.535      -0.066       0.022      -3.011    A|89:CA=CB (GLU)
       1.440       1.521       0.081       0.027       3.008    A|184:CB=CG (ARG)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     139.252     120.300     -18.952       0.500     -37.905    B|9:NE=CZ=NH1 (ARG)
     102.867     120.300      17.433       0.500      34.867    B|9:NE=CZ=NH2 (ARG)
      66.309     128.400      62.091       2.100      29.567    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      69.925     128.400      58.475       2.100      27.845    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      75.232     128.400      53.168       2.100      25.318    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      66.454     120.600      54.146       2.200      24.612    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      80.410     111.700      31.290       1.400      22.350    B|187:CA=N=CD (PRO)
      84.855     128.400      43.545       2.100      20.736    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
     145.868     119.300     -26.568       1.500     -17.712    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     139.755     119.300     -20.455       1.500     -13.637    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     113.869     120.300       6.431       0.500      12.862    A|144:NE=CZ=NH1 (ARG)
     126.304     120.300      -6.004       0.500     -12.009    A|144:NE=CZ=NH2 (ARG)
     115.139     120.300       5.161       0.500      10.322    B|144:NE=CZ=NH1 (ARG)
     115.196     120.300       5.104       0.500      10.207    A|184:NE=CZ=NH2 (ARG)
     145.976     121.700     -24.276       2.500      -9.710    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     102.683     121.100      18.417       1.900       9.693    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
      98.162     111.700      13.538       1.400       9.670    B|216:CA=N=CD (PRO)
     125.099     120.300      -4.799       0.500      -9.598    A|184:NE=CZ=NH1 (ARG)
     145.016     121.700     -23.316       2.500      -9.326    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     149.000     127.000     -22.000       2.400      -9.167    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      89.516     112.100      22.584       2.600       8.686    B|19:N=CA=C (PRO)
     111.609     123.600      11.991       1.400       8.565    B|9:CD=NE=CZ (ARG)
     142.743     121.700     -21.043       2.500      -8.417    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      88.416     111.000      22.584       2.700       8.364    B|185:N=CA=C (THR)
      90.570     112.100      21.530       2.600       8.281    A|216:N=CA=C (PRO)
     115.548     103.200     -12.348       1.500      -8.232    B|216:CG=CD=N (PRO)
     124.366     120.300      -4.066       0.500      -8.131    B|144:NE=CZ=NH2 (ARG)
     126.606     110.400     -16.206       2.000      -8.103    B|89:CB=CA=C (GLU)
      89.222     111.000      21.778       2.700       8.066    B|218:N=CA=C (GLU)
      89.450     111.000      21.550       2.700       7.981    A|86:N=CA=C (ASP)
     100.448     111.500      11.052       1.400       7.894    A|187:CA=N=CD (PRO)
     106.192     121.100      14.908       1.900       7.846    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     103.916     120.100      16.184       2.100       7.707    B|89:CA=C=O (GLU)
     101.052     111.500      10.448       1.400       7.463    B|19:CA=N=CD (PRO)
      92.101     103.200      11.099       1.500       7.400    B|10:CG=CD=N (PRO)
     133.820     114.200     -19.620       2.700      -7.267    A|89:CB=CG=CD (GLU)
      95.339     103.800       8.461       1.200       7.051    B|19:CG=CD=N (PRO)
     105.378     120.600      15.222       2.200       6.919    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      95.524     103.800       8.276       1.200       6.896    A|90:CG=CD=N (PRO)
      92.415     111.000      18.585       2.700       6.883    A|204:N=CA=C (ILE)
     138.759     121.700     -17.059       2.500      -6.824    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      92.902     111.000      18.098       2.700       6.703    B|222:N=CA=C (PHE)
     138.228     121.700     -16.528       2.500      -6.611    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
      97.665     110.200      12.535       1.900       6.597    B|215:CB=CA=C (LEU)
     113.072     103.200      -9.872       1.500      -6.581    B|90:CG=CD=N (PRO)
      93.468     111.000      17.532       2.700       6.493    B|93:N=CA=C (LEU)
     137.847     121.700     -16.147       2.500      -6.459    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     109.071     121.100      12.029       1.900       6.331    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     137.429     121.700     -15.729       2.500      -6.292    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
      94.087     111.000      16.913       2.700       6.264    B|204:N=CA=C (ILE)
     137.053     121.700     -15.353       2.500      -6.141    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
      99.914     117.100      17.186       2.800       6.138    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     100.053     117.100      17.047       2.800       6.088    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
      94.679     111.000      16.321       2.700       6.045    A|242:N=CA=C (THR)
      94.833     111.000      16.167       2.700       5.988    B|155:N=CA=C (TRP)
     120.026     111.700      -8.326       1.400      -5.947    A|87:CA=N=CD (PRO)
      96.766     112.100      15.334       2.600       5.898    A|90:N=CA=C (PRO)
     107.802     120.100      12.298       2.100       5.856    B|86:CA=C=O (ASP)
     136.247     121.700     -14.547       2.500      -5.819    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     136.069     121.700     -14.369       2.500      -5.748    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
      95.568     111.000      15.432       2.700       5.716    A|217:N=CA=C (GLU)
     116.414     128.400      11.986       2.100       5.708    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     135.908     121.700     -14.208       2.500      -5.683    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     126.194     111.000     -15.194       2.700      -5.627    B|186:N=CA=C (HIS)
     135.711     121.700     -14.011       2.500      -5.604    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     110.456     121.100      10.644       1.900       5.602    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
      97.754     112.100      14.346       2.600       5.518    A|87:N=CA=C (PRO)
      96.159     111.000      14.841       2.700       5.497    B|269:N=CA=C (THR)
     135.396     121.700     -13.696       2.500      -5.479    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     117.565     120.300       2.735       0.500       5.470    A|72:NE=CZ=NH1 (ARG)
     123.033     120.300      -2.733       0.500      -5.466    A|72:NE=CZ=NH2 (ARG)
     131.476     121.100     -10.376       1.900      -5.461    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     125.351     113.400     -11.951       2.200      -5.432    B|9:CA=CB=CG (ARG)
     100.740     111.600      10.860       2.000       5.430    B|204:CB=CA=C (ILE)
      93.000     105.400      12.400       2.300       5.391    A|90:CB=CG=CD (PRO)
     135.153     121.700     -13.453       2.500      -5.381    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
      95.215     103.200       7.985       1.500       5.323    A|87:CG=CD=N (PRO)
     134.995     121.700     -13.295       2.500      -5.318    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     117.674     120.300       2.626       0.500       5.252    A|9:NE=CZ=NH1 (ARG)
      98.456     112.100      13.644       2.600       5.248    B|30:N=CA=C (PRO)
     122.921     120.300      -2.621       0.500      -5.243    A|9:NE=CZ=NH2 (ARG)
     109.110     120.100      10.990       2.100       5.233    B|18:CA=C=O (VAL)
     120.856     110.400     -10.456       2.000      -5.228    B|86:CB=CA=C (ASP)
     120.815     110.400     -10.415       2.000      -5.207    B|9:CB=CA=C (ARG)
     130.975     122.700      -8.275       1.600      -5.172    B|185:O(THR)=B|185:C(THR)=B|186:N(HIS)
     104.480     111.700       7.220       1.400       5.157    B|90:CA=N=CD (PRO)
     102.823     117.100      14.277       2.800       5.099    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     117.752     120.300       2.548       0.500       5.096    B|72:NE=CZ=NH1 (ARG)
     100.637     110.300       9.663       1.900       5.086    B|185:N=CA=CB (THR)
     124.639     112.000     -12.639       2.500      -5.055    A|187:CB=CA=C (PRO)
     109.532     120.100      10.568       2.100       5.032    A|86:CA=C=O (ASP)
      99.122     112.100      12.978       2.600       4.991    A|10:N=CA=C (PRO)
     134.167     121.700     -12.467       2.500      -4.987    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     100.467     110.400       9.933       2.000       4.966    B|184:CB=CA=C (ARG)
     134.110     121.700     -12.410       2.500      -4.964    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     122.761     120.300      -2.461       0.500      -4.922    B|72:NE=CZ=NH2 (ARG)
     109.447     121.700      12.253       2.500       4.901    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     101.834     110.600       8.766       1.800       4.870    B|94:N=CA=CB (GLU)
     126.507     119.300      -7.207       1.500      -4.805    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
     119.226     110.600      -8.626       1.800      -4.792    B|9:N=CA=CB (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.304      90.000      87.696      20.000       4.385    A|81:CA=CB=CG=CD1 (PHE)
       6.397      90.000      83.603      20.000       4.180    A|53:CA=CB=CG=CD1 (TRP)
       6.422      90.000      83.578      20.000       4.179    B|53:CA=CB=CG=CD1 (TRP)
       6.684      90.000      83.316      20.000       4.166    B|81:CA=CB=CG=CD1 (PHE)
     119.848      60.000     -59.848      15.000      -3.990    B|94:CA=CB=CG=CD (GLU)
     119.765      60.000     -59.765      15.000      -3.984    B|154:N=CA=CB=CG2 (THR)
    -120.351    -180.000     -59.649      15.000      -3.977    A|234:CA=CB=CG=CD (LYS)
     120.457     180.000      59.543      15.000       3.970    B|217:N=CA=CB=CG (GLU)
     119.270      60.000     -59.270      15.000      -3.951    A|89:CA=CB=CG=CD (GLU)
    -119.076     -60.000      59.076      15.000       3.938    B|260:CB=CG=SD=CE (MET)
     118.706      60.000     -58.706      15.000      -3.914    A|147:CA=CB=CG=CD (LYS)
    -167.967     -90.000      77.967      20.000       3.898    A|186:CA=CB=CG=ND1 (HIS)
    -118.161     -60.000      58.161      15.000       3.877    A|184:N=CA=CB=CG (ARG)
    -121.952    -180.000     -58.048      15.000      -3.870    A|181:N=CA=CB=CG (GLU)
    -117.725     -60.000      57.725      15.000       3.848    B|209:N=CA=CB=CG (GLU)
    -117.520     -60.000      57.520      15.000       3.835    A|58:CA=CB=CG=CD2 (LEU)
      14.513      90.000      75.487      20.000       3.774    A|139:CA=CB=CG=CD1 (TYR)
      -3.456     -60.000     -56.544      15.000      -3.770    B|230:CG=CD=CE=NZ (LYS)
      15.104      90.000      74.896      20.000       3.745    B|139:CA=CB=CG=CD1 (TYR)
       4.191      60.000      55.809      15.000       3.721    B|31:CA=CB=CG=CD2 (LEU)
    -124.362    -180.000     -55.638      15.000      -3.709    B|31:N=CA=CB=CG (LEU)
     115.532      60.000     -55.532      15.000      -3.702    B|89:N=CA=CB=CG (GLU)
    -124.591    -180.000     -55.409      15.000      -3.694    A|106:CA=CB=CG=CD (LYS)
     124.679     180.000      55.321      15.000       3.688    A|94:CA=CB=CG=CD (GLU)
     124.850     180.000      55.150      15.000       3.677    B|57:N=CA=CB=CG2 (ILE)
    -124.861    -180.000     -55.139      15.000      -3.676    B|58:CA=CB=CG=CD2 (LEU)
    -125.040    -180.000     -54.960      15.000      -3.664    B|13:CA=CB=CG=CD (GLU)
     125.220     180.000      54.780      15.000       3.652    B|260:CA=CB=CG=SD (MET)
     125.818     180.000      54.182      15.000       3.612    B|122:CG=CD=CE=NZ (LYS)
    -113.850     -60.000      53.850      15.000       3.590    A|209:N=CA=CB=CG (GLU)
    -126.935    -180.000     -53.065      15.000      -3.538    A|12:N=CA=CB=CG (LEU)
     127.164     180.000      52.836      15.000       3.522    A|204:N=CA=CB=CG2 (ILE)
     127.532     180.000      52.468      15.000       3.498    A|111:CA=CB=CG=CD2 (LEU)
    -111.816     -60.000      51.816      15.000       3.454    B|178:N=CA=CB=CG (GLU)
    -128.449    -180.000     -51.551      15.000      -3.437    A|13:N=CA=CB=CG (GLU)
     128.746     180.000      51.254      15.000       3.417    B|111:CA=CB=CG=CD2 (LEU)
    -129.071    -180.000     -50.929      15.000      -3.395    B|182:CA=CB=CG=CD2 (LEU)
    -129.272    -180.000     -50.728      15.000      -3.382    A|275:CA=CB=CG=CD (ARG)
     110.076      60.000     -50.076      15.000      -3.338    A|283:CG=CD=CE=NZ (LYS)
    -129.940    -180.000     -50.060      15.000      -3.337    B|287:N=CA=CB=SG (CYS)
    -109.931     -60.000      49.931      15.000       3.329    B|186:N=CA=CB=CG (HIS)
     130.127     180.000      49.873      15.000       3.325    B|234:CG=CD=CE=NZ (LYS)
    -109.243     -60.000      49.243      15.000       3.283    B|41:CA=CB=CG=CD2 (LEU)
     130.960     180.000      49.040      15.000       3.269    B|217:CA=CB=CG=CD (GLU)
    -131.034    -180.000     -48.966      15.000      -3.264    A|287:N=CA=CB=SG (CYS)
    -108.943     -60.000      48.943      15.000       3.263    A|147:N=CA=CB=CG (LYS)
    -108.824     -60.000      48.824      15.000       3.255    B|9:N=CA=CB=CG (ARG)
    -131.775    -180.000     -48.225      15.000      -3.215    B|242:N=CA=CB=CG2 (THR)
    -132.064    -180.000     -47.936      15.000      -3.196    A|151:N=CA=CB=CG (GLU)
     107.838      60.000     -47.838      15.000      -3.189    A|209:CA=CB=CG=CD (GLU)
    -132.195    -180.000     -47.805      15.000      -3.187    B|60:N=CA=CB=CG (MET)
    -107.749     -60.000      47.749      15.000       3.183    A|206:CB=CG=CD=CE (LYS)
    -132.265    -180.000     -47.735      15.000      -3.182    A|60:N=CA=CB=CG (MET)
    -107.658     -60.000      47.658      15.000       3.177    A|41:CA=CB=CG=CD2 (LEU)
     107.649      60.000     -47.649      15.000      -3.177    B|209:CA=CB=CG=CD (GLU)
     132.423     180.000      47.577      15.000       3.172    B|147:CA=CB=CG=CD (LYS)
     107.491      60.000     -47.491      15.000      -3.166    B|205:CA=CB=CG=CD (GLN)
    -132.623    -180.000     -47.377      15.000      -3.158    B|289:N=CA=CB=CG (LEU)
    -132.635    -180.000     -47.365      15.000      -3.158    A|22:N=CA=CB=CG (LYS)
    -132.636    -180.000     -47.364      15.000      -3.158    B|275:CA=CB=CG=CD (ARG)
     132.672     180.000      47.328      15.000       3.155    A|289:CA=CB=CG=CD2 (LEU)
     132.769     180.000      47.231      15.000       3.149    B|174:CA=CB=CG=CD (GLN)
    -107.212     -60.000      47.212      15.000       3.147    B|206:CB=CG=CD=CE (LYS)
    -107.019     -60.000      47.019      15.000       3.135    A|230:N=CA=CB=CG (LYS)
     132.998     180.000      47.002      15.000       3.133    B|266:N=CA=CB=CG2 (THR)
    -133.167    -180.000     -46.833      15.000      -3.122    A|184:CB=CG=CD=NE (ARG)
    -133.266    -180.000     -46.734      15.000      -3.116    B|260:N=CA=CB=CG (MET)
    -133.853    -180.000     -46.147      15.000      -3.076    B|184:CB=CG=CD=NE (ARG)
     134.122     180.000      45.878      15.000       3.059    A|223:CB=CG=SD=CE (MET)
    -105.658     -60.000      45.658      15.000       3.044    A|93:CA=CB=CG=CD2 (LEU)
    -134.376    -180.000     -45.624      15.000      -3.042    A|289:N=CA=CB=CG (LEU)
     134.443     180.000      45.557      15.000       3.037    A|266:N=CA=CB=CG2 (THR)
     134.444     180.000      45.556      15.000       3.037    A|234:N=CA=CB=CG (LYS)
    -105.539     -60.000      45.539      15.000       3.036    B|181:CA=CB=CG=CD (GLU)
    -105.310     -60.000      45.310      15.000       3.021    B|181:N=CA=CB=CG (GLU)
    -105.269     -60.000      45.269      15.000       3.018    B|104:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.479       0.020      23.961    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.478       0.020      23.918    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.376       0.020      18.819    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.268       0.020      13.423    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.243       0.020      12.167    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.215       0.020      10.757    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.148       0.020       7.388    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.147       0.020       7.368    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.127       0.020       6.358    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.116       0.020       5.806    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.109       0.020       5.427    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.107       0.020       5.359    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.096       0.020       4.801    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.093       0.020       4.658    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.092       0.020       4.611    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.089       0.020       4.468    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.086       0.020       4.277    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.084       0.020       4.186    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.079       0.020       3.947    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.077       0.020       3.851    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.075       0.020       3.767    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.069       0.020       3.456    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.068       0.020       3.412    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.067       0.020       3.327    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.066       0.020       3.305    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.065       0.020       3.270    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.065       0.020       3.256    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
       0.064       0.020       3.219    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.062       0.020       3.096    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.061       0.020       3.036    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.040       3.670       3.630       0.200      18.150    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.496       3.440       2.944       0.200      14.721    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.044       3.840       2.796       0.200      13.980    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.080       3.670       2.590       0.200      12.949    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.876       3.350       2.474       0.200      12.368    B|13:CD(GLU)=B|22:NZ(LYS)
       0.975       3.440       2.465       0.200      12.324    A|13:OE1(GLU)=A|22:CE(LYS)
       1.382       3.840       2.458       0.200      12.291    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.065       3.520       2.455       0.200      12.274    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.154       3.520       2.366       0.200      11.828    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.181       3.520       2.339       0.200      11.696    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.240       3.570       2.330       0.200      11.651    B|18:CA(VAL)=B|19:CD(PRO)
       1.552       3.870       2.318       0.200      11.588    B|18:CA(VAL)=B|19:CG(PRO)
       1.363       3.670       2.307       0.200      11.533    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.066       3.350       2.284       0.200      11.422    A|13:CD(GLU)=A|22:NZ(LYS)
       1.275       3.550       2.275       0.200      11.374    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.460       3.670       2.210       0.200      11.052    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.061       3.270       2.209       0.200      11.046    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.492       3.700       2.208       0.200      11.041    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.244       3.440       2.196       0.200      10.980    B|13:OE2(GLU)=B|22:CE(LYS)
       1.287       3.470       2.183       0.200      10.917    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.689       2.820       2.131       0.200      10.653    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.639       3.700       2.061       0.200      10.306    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.480       3.520       2.040       0.200      10.199    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.633       3.670       2.037       0.200      10.185    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.804       2.820       2.016       0.200      10.078    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.439       3.440       2.001       0.200      10.005    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.053       3.040       1.987       0.200       9.935    A|86:O(ASP)=A|87:O(PRO)
       1.216       3.190       1.974       0.200       9.868    B|186:O(HIS)=B|187:CD(PRO)
       1.556       3.520       1.964       0.200       9.822    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.263       3.190       1.927       0.200       9.637    B|215:O(LEU)=B|216:CD(PRO)
       1.149       3.040       1.891       0.200       9.457    B|203:O(GLU)=B|204:O(ILE)
       1.550       3.440       1.890       0.200       9.449    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.573       3.440       1.867       0.200       9.334    A|13:OE1(GLU)=A|22:CD(LYS)
       1.988       3.840       1.852       0.200       9.261    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.514       3.350       1.836       0.200       9.182    A|279:CG(ASP)=A|283:NZ(LYS)
       1.849       3.670       1.821       0.200       9.106    A|13:CD(GLU)=A|22:CE(LYS)
       1.223       3.040       1.817       0.200       9.084    A|203:O(GLU)=A|204:O(ILE)
       1.855       3.670       1.815       0.200       9.075    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.712       3.520       1.808       0.200       9.039    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.782       3.570       1.788       0.200       8.938    A|86:CA(ASP)=A|87:CD(PRO)
       2.081       3.860       1.779       0.200       8.897    A|215:CD2(LEU)=A|220:CG(MET)
       1.903       3.670       1.767       0.200       8.833    B|13:CD(GLU)=B|22:CE(LYS)
       1.585       3.350       1.765       0.200       8.824    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.812       3.550       1.738       0.200       8.689    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.104       3.840       1.736       0.200       8.681    B|89:CG(GLU)=B|90:CD(PRO)
       1.806       3.540       1.734       0.200       8.672    A|204:CG2(ILE)=A|205:N(GLN)
       1.492       3.200       1.708       0.200       8.542    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.159       3.840       1.681       0.200       8.406    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.860       3.540       1.680       0.200       8.399    B|204:CG2(ILE)=B|205:N(GLN)
       2.217       3.870       1.653       0.200       8.263    B|18:CB(VAL)=B|19:CG(PRO)
       1.875       3.520       1.645       0.200       8.223    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.178       3.820       1.642       0.200       8.211    A|215:CD2(LEU)=A|220:SD(MET)
       2.227       3.860       1.633       0.200       8.163    B|18:CG1(VAL)=B|19:CG(PRO)
       1.724       3.350       1.626       0.200       8.130    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.832       3.440       1.608       0.200       8.038    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.248       3.840       1.592       0.200       7.959    A|10:CD(PRO)=A|11:CD(PRO)
       1.466       3.040       1.574       0.200       7.868    B|92:O(GLY)=B|93:O(LEU)
       1.469       3.040       1.571       0.200       7.854    A|241:O(THR)=A|242:O(THR)
       1.633       3.190       1.557       0.200       7.787    B|89:O(GLU)=B|90:CD(PRO)
       1.507       3.040       1.533       0.200       7.666    B|216:O(PRO)=B|218:O(GLU)
       2.320       3.840       1.520       0.200       7.601    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.301       2.820       1.519       0.200       7.595    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.326       3.840       1.514       0.200       7.568    B|13:CG(GLU)=B|22:CE(LYS)
       2.038       3.520       1.482       0.200       7.411    B|18:N(VAL)=B|19:CD(PRO)
       1.961       3.440       1.479       0.200       7.393    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.966       3.440       1.474       0.200       7.370    B|7:O(THR)=B|11:CD(PRO)
       2.048       3.470       1.422       0.200       7.108    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.447       3.840       1.393       0.200       6.966    A|10:CG(PRO)=A|11:CD(PRO)
       1.880       3.270       1.390       0.200       6.951    B|203:C(GLU)=B|204:O(ILE)
       1.650       3.040       1.390       0.200       6.949    B|29:O(GLY)=B|30:O(PRO)
       2.149       3.520       1.371       0.200       6.856    B|13:CG(GLU)=B|22:NZ(LYS)
       2.071       3.440       1.369       0.200       6.847    B|186:O(HIS)=B|187:CG(PRO)
       1.677       3.040       1.363       0.200       6.817    B|219:O(THR)=B|222:O(PHE)
       1.680       3.040       1.360       0.200       6.800    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.091       3.440       1.349       0.200       6.743    B|89:O(GLU)=B|90:CG(PRO)
       1.931       3.270       1.339       0.200       6.697    A|86:C(ASP)=A|87:O(PRO)
       2.113       3.440       1.327       0.200       6.636    A|214:O(SER)=A|216:CD(PRO)
       1.413       2.740       1.327       0.200       6.636    B|14:OH(TYR)=B|166:OE2(GLU)
       1.946       3.270       1.324       0.200       6.621    A|203:C(GLU)=A|204:O(ILE)
       1.796       3.120       1.324       0.200       6.620    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.716       3.040       1.324       0.200       6.620    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.519       3.840       1.321       0.200       6.607    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.561       3.880       1.319       0.200       6.594    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.957       3.270       1.313       0.200       6.566    A|86:O(ASP)=A|87:C(PRO)
       2.129       3.440       1.311       0.200       6.553    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.265       3.570       1.305       0.200       6.525    B|89:CA(GLU)=B|90:CD(PRO)
       2.140       3.440       1.300       0.200       6.500    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       2.380       3.670       1.290       0.200       6.452    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.299       3.570       1.271       0.200       6.353    A|215:CA(LEU)=A|216:CD(PRO)
       2.175       3.440       1.265       0.200       6.327    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.010       3.270       1.260       0.200       6.299    B|216:C(PRO)=B|218:O(GLU)
       2.183       3.440       1.257       0.200       6.287    B|215:O(LEU)=B|216:CG(PRO)
       2.588       3.840       1.252       0.200       6.261    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.639       3.870       1.231       0.200       6.157    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.217       3.440       1.223       0.200       6.117    A|185:O(THR)=A|187:CD(PRO)
       2.302       3.520       1.218       0.200       6.091    A|217:CG(GLU)=A|218:N(GLU)
       2.302       3.520       1.218       0.200       6.089    A|9:N(ARG)=A|10:CD(PRO)
       1.612       2.820       1.208       0.200       6.040    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.062       3.270       1.208       0.200       6.038    B|92:C(GLY)=B|93:O(LEU)
       2.633       3.840       1.207       0.200       6.037    A|86:CB(ASP)=A|87:CD(PRO)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
      30.033       4.450     -25.583       5.870      -4.358    B|10:CB=CG (PRO)
     -48.441      10.590      59.031      16.520       3.573    B|9:CB=CG (ARG)
      24.415       4.450     -19.965       5.870      -3.401    A|10:CB=CG (PRO)
      24.207       4.450     -19.757       5.870      -3.366    B|90:CB=CG (PRO)
      23.430       4.450     -18.980       5.870      -3.233    B|11:CB=CG (PRO)
      23.179       4.450     -18.729       5.870      -3.191    B|216:CB=CG (PRO)
      22.744       4.450     -18.294       5.870      -3.116    B|87:CB=CG (PRO)
      19.084      -0.470     -19.554       6.380      -3.065    B|9:C=O (ARG)
     -39.140      10.590      49.730      16.520       3.010    A|9:CB=CG (ARG)
 

  Have      0 atom centres with inverted chirality and 
            8 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    -7.990   -25.000   -17.010     3.000    -5.670  (half harmonic - active)
                                             B|86:CA     ASP     1.00    60.58
                                              B|86:N     ASP     1.00    61.18
                                             B|86:CB     ASP     1.00    65.86
                                              B|86:C     ASP     1.00    52.54
  
 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)
             4.85                B|178:CB (GLU)       
             4.30                B|178:O (GLU)        
             4.22                A|18:O (VAL)         
             4.18                B|18:O (VAL)         
             4.03                A|154:O (THR)        
             4.02                B|272:O (GLN)        
             4.00                A|183:OG (SER)       
             3.99                A|272:O (GLN)        
             3.99                B|154:O (THR)        
             3.82                B|104:CG (LEU)       
             3.81                A|104:CG (LEU)       
             3.55                A|183:CB (SER)       
             3.48                B|147:CD (LYS)       
             3.44                A|147:CD (LYS)       
             3.35                B|207:CB (ILE)       
             3.26                A|156:N (ASP)        
             3.25                B|156:N (ASP)        
             3.25                A|99:O (THR)         
             3.20                B|92:CA (GLY)        
             3.18                B|207:CD1 (ILE)      
             3.18                A|272:C (GLN)        
             3.18                B|23:O (TYR)         
             3.17                B|272:C (GLN)        
             3.14                B|99:O (THR)         
             3.13                A|23:O (TYR)         
             3.07                A|92:CA (GLY)        
 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
            99.61                A|23:OH (TYR)        
            99.61                B|23:OH (TYR)        
            99.13                A|35:CG (GLN)        
            99.13                B|35:CG (GLN)        
            94.85                A|154:CG2 (THR)      
            94.85                B|154:CG2 (THR)      
            94.36                B|177:NE2 (GLN)      
            94.36                A|177:NE2 (GLN)      
            92.90                A|154:OG1 (THR)      
            92.90                B|154:OG1 (THR)      
            92.44                B|177:OE1 (GLN)      
            92.44                A|177:OE1 (GLN)      
            91.99                A|26:OE2 (GLU)       
            91.99                B|26:OE2 (GLU)       
            90.20                B|181:OE1 (GLU)      
            90.20                A|181:OE1 (GLU)      
            89.03                A|260:CE (MET)       
            89.03                B|260:CE (MET)       
            88.32                B|234:CG (LYS)       
            88.32                A|234:CG (LYS)       
            87.58                B|104:CD1 (LEU)      
            87.58                A|104:CD1 (LEU)      
            87.38                B|104:CD2 (LEU)      
            87.38                A|104:CD2 (LEU)      
            87.20                A|260:CG (MET)       
            87.20                B|260:CG (MET)       
            87.18                A|35:OE1 (GLN)       
            87.18                B|35:OE1 (GLN)       
            86.48                B|63:OE1 (GLN)       
            86.48                A|63:OE1 (GLN)       
            85.26                B|181:CD (GLU)       
            85.26                A|181:CD (GLU)       
            84.54                A|7:O (THR)          
            83.57                B|234:CD (LYS)       
            83.57                A|234:CD (LYS)       
            83.16                A|283:NZ (LYS)       
            83.16                B|283:NZ (LYS)       
            82.81                B|22:CG (LYS)        
            82.81                A|22:CG (LYS)        
            81.06                B|151:OE1 (GLU)      
            81.06                A|151:OE1 (GLU)      
            80.04                B|26:OE1 (GLU)       
            80.04                A|26:OE1 (GLU)       
            79.97                B|207:O (ILE)        
            77.79                A|35:NE2 (GLN)       
            77.79                B|35:NE2 (GLN)       
            75.94                A|234:NZ (LYS)       
            75.94                B|234:NZ (LYS)       
            75.27                A|22:CE (LYS)        
            75.27                B|22:CE (LYS)        
            70.30                A|7:CA (THR)         
            68.73                B|63:NE2 (GLN)       
            68.73                A|63:NE2 (GLN)       
            68.57                B|99:OG1 (THR)       
            68.57                A|99:OG1 (THR)       
            67.93                A|7:C (THR)          
            67.78                B|156:OD1 (ASP)      
            67.78                A|156:OD1 (ASP)      
            67.39                A|234:CE (LYS)       
            67.39                B|234:CE (LYS)       
            65.36                A|14:CE2 (TYR)       
            65.36                B|14:CE2 (TYR)       
            65.20                B|178:OE1 (GLU)      
            64.75                A|183:O (SER)        
            64.02                B|178:OE2 (GLU)      
            62.92                B|22:CD (LYS)        
            62.92                A|22:CD (LYS)        
            61.99                B|283:CE (LYS)       
            61.99                A|283:CE (LYS)       
            61.54                A|181:OE2 (GLU)      
            61.54                B|181:OE2 (GLU)      
            61.28                B|14:CD2 (TYR)       
            61.28                A|14:CD2 (TYR)       
            60.54                B|178:CD (GLU)       
            60.38                A|156:OD2 (ASP)      
            60.38                B|156:OD2 (ASP)      
            60.09                B|181:CG (GLU)       
            60.09                A|181:CG (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        13.522
       262.6     B|9:CZ(ARG)         
       175.3     B|9:NE(ARG)         
       168.4     B|9:NH2(ARG)        
       135.6     B|9:NH1(ARG)        
       112.1     B|90:CD(PRO)        
       110.0     A|38:CB(PRO)        
       101.6     A|90:CG(PRO)        
       101.3     A|89:CD(GLU)        
        97.2     A|90:CD(PRO)        
        95.8     B|89:C(GLU)         
        93.3     B|187:N(PRO)        
        92.0     A|89:CG(GLU)        
        91.6     B|187:CD(PRO)       
        87.7     B|19:CD(PRO)        
        84.8     A|90:CB(PRO)        
        83.9     B|90:N(PRO)         
        80.4     A|87:CD(PRO)        
        79.0     B|216:CD(PRO)       
        77.2     B|216:N(PRO)        
        75.2     B|18:CA(VAL)        
        72.2     B|215:C(LEU)        
        72.0     A|89:OE2(GLU)       
        70.1     A|90:CA(PRO)        
        69.0     B|89:O(GLU)         
        68.4     B|186:C(HIS)        
        66.3     B|18:C(VAL)         
        65.1     A|86:C(ASP)         
        63.5     A|87:CG(PRO)        
        61.4     B|89:CA(GLU)        
        59.4     A|187:CD(PRO)       
        55.7     B|22:NZ(LYS)        
        55.4     A|89:OE1(GLU)       
        55.0     A|86:O(ASP)         
        54.4     B|19:CG(PRO)        
        54.1     B|19:N(PRO)         
        53.3     A|87:N(PRO)         
        52.6     A|38:CG(PRO)        
        51.4     A|38:CA(PRO)        
        51.2     A|187:N(PRO)        
        48.2     A|86:CA(ASP)        
        47.5     A|187:CA(PRO)       
        45.0     A|22:NZ(LYS)        
        45.0     B|187:CA(PRO)       
        44.8     A|186:C(HIS)        
        44.3     A|22:CE(LYS)        
        44.2     A|13:OE1(GLU)       
        43.9     A|90:N(PRO)         
        43.3     B|22:CE(LYS)        
        42.9     A|186:O(HIS)        
        41.6     B|13:CD(GLU)        
        40.1     B|90:CA(PRO)        
        39.8     B|13:OE2(GLU)       
        39.8     A|186:CA(HIS)       
        38.9     A|90:C(PRO)         
        37.5     A|13:CD(GLU)        
        35.9     A|86:CG(ASP)        
        35.7     B|215:O(LEU)        
        35.2     A|10:CD(PRO)        
        34.1     A|87:CA(PRO)        
        32.3     A|89:CB(GLU)        
        30.4     A|38:CD(PRO)        
        30.0     A|87:O(PRO)         
        29.9     A|216:CD(PRO)       
        28.9     B|216:CG(PRO)       
        28.2     A|10:CG(PRO)        
        27.9     A|86:OD1(ASP)       
        27.7     B|86:C(ASP)         
        27.5     A|11:CD(PRO)        
        27.2     B|204:O(ILE)        
        27.0     B|13:CG(GLU)        
        27.0     B|216:CA(PRO)       
        26.8     B|90:CG(PRO)        
        26.5     A|215:CD2(LEU)      
        26.5     A|283:NZ(LYS)       
        26.4     B|10:CG(PRO)        
        25.8     B|10:CD(PRO)        
        25.7     A|204:O(ILE)        
        25.6     B|186:O(HIS)        
        24.3     A|86:CB(ASP)        
        24.3     B|89:CG(GLU)        
        23.9     B|218:O(GLU)        
        23.9     B|86:CA(ASP)        
        22.7     A|87:CB(PRO)        
        22.3     B|19:CA(PRO)        
        22.3     A|204:CG2(ILE)      
        22.0     B|204:C(ILE)        
        21.7     B|11:CD(PRO)        
        21.3     A|204:C(ILE)        
        21.0     A|242:O(THR)        
        20.8     B|205:N(GLN)        
        20.7     B|215:CA(LEU)       
        20.5     B|185:C(THR)        
        20.3     B|222:O(PHE)        
        20.2     A|220:CG(MET)       
        20.1     A|22:CD(LYS)        
        20.0     A|13:OE2(GLU)       
        20.0     B|93:O(LEU)         
        20.0     A|216:C(PRO)        
        19.9     A|144:CZ(ARG)       
        19.9     B|203:O(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
