 
 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       1.142     12308.47       2.609
     ANGL bond angles (degs)        6406       2.000        3.11       1.944     48431.16       7.560
     TORS split-harmonic tors       1049       0.000       24.68       1.577         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.68                  3511.78       3.348
     TRIG.onal planes (angs)         110       2.000      0.0059       0.295        19.13       0.174
     PLAN general plane (angs)       666       5.000      0.0677       3.384     38127.96      57.249
     BCORrelations (angs*2)         4718      20.000       7.429       1.268    151612.43      32.135
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5658       4.000                            113661.12
     CHIRAL (gelly semiharmon)       584       5.000                                26.83
     SIM similarity restraint for NCS and/or TARGET                              21573.60
     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                          11.81 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        22 bond lengths. Worst is    11.1 sigs     1.79 Angs B|9:CG=CD (ARG)
 WARNING:        87 bond angles.  Worst is    53.1 sigs    16.96 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        49 planes.       Worst is    33.7 sigs     0.67 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       197 idealD contacts. Worst    17.6 sigs     0.33 Angs A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
 WARNING:        69 Bcorrel.      Worst is    16.4 sigs   -63.59 Angs**2 B|10:CA=CB (PRO)

 Weighted rms      0.0224         3.112  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.793       1.515      -0.278       0.025     -11.100    B|9:CG=CD (ARG)
       1.749       1.521      -0.228       0.027      -8.451    B|9:CB=CG (ARG)
       1.621       1.459      -0.162       0.020      -8.092    B|186:N=CA (HIS)
       1.723       1.525      -0.198       0.026      -7.598    B|186:CA=C (HIS)
       1.329       1.459       0.130       0.020       6.475    B|269:N=CA (THR)
       1.395       1.524       0.129       0.020       6.452    B|101:CA=C (PRO)
       1.392       1.524       0.132       0.021       6.268    A|211:CB=CG1 (VAL)
       1.630       1.517      -0.113       0.019      -5.960    A|89:CB=CG (GLU)
       1.301       1.389       0.088       0.015       5.871    B|190:CD2=CE2 (TYR)
       1.302       1.389       0.087       0.015       5.818    B|14:CD2=CE2 (TYR)
       1.375       1.525       0.150       0.026       5.765    B|155:CA=C (TRP)
       1.574       1.459      -0.115       0.020      -5.750    B|20:N=CA (LEU)
       1.671       1.525      -0.146       0.026      -5.613    B|20:CA=C (LEU)
       1.408       1.524       0.116       0.021       5.525    B|123:CB=CG2 (VAL)
       1.191       1.252       0.061       0.011       5.514    A|146:CD=OE1 (GLU)
       1.382       1.525       0.143       0.026       5.491    B|185:CA=C (THR)
       1.311       1.381       0.070       0.013       5.395    B|14:CZ=CE2 (TYR)
       1.309       1.389       0.080       0.015       5.322    A|23:CD2=CE2 (TYR)
       1.424       1.544       0.120       0.023       5.225    A|204:CA=CB (ILE)
       1.312       1.389       0.077       0.015       5.139    B|14:CD1=CE1 (TYR)
       1.196       1.252       0.056       0.011       5.097    B|146:CD=OE2 (GLU)
       1.440       1.515       0.075       0.015       5.029    A|94:CG=CD (GLU)
       1.544       1.460      -0.084       0.017      -4.964    B|9:CD=NE (ARG)
       1.421       1.524       0.103       0.021       4.925    A|123:CB=CG2 (VAL)
       1.425       1.517       0.092       0.019       4.849    B|178:CB=CG (GLU)
       1.363       1.459       0.096       0.020       4.825    A|20:N=CA (LEU)
       1.423       1.524       0.101       0.021       4.809    A|123:CB=CG1 (VAL)
       1.320       1.381       0.061       0.013       4.712    A|14:CZ=CE2 (TYR)
       1.583       1.515      -0.068       0.015      -4.562    A|89:CG=CD (GLU)
       1.407       1.525       0.118       0.026       4.552    A|218:CA=C (GLU)
       1.407       1.525       0.118       0.026       4.548    B|31:CA=C (LEU)
       1.431       1.517       0.086       0.019       4.535    B|13:CB=CG (GLU)
       1.392       1.512       0.120       0.027       4.431    B|19:CG=CD (PRO)
       1.324       1.389       0.065       0.015       4.350    B|190:CD1=CE1 (TYR)
       1.638       1.525      -0.113       0.026      -4.338    B|85:CA=C (ASN)
       1.675       1.506      -0.169       0.039      -4.336    B|19:CB=CG (PRO)
       1.630       1.535      -0.095       0.022      -4.329    B|9:CA=CB (ARG)
       1.324       1.389       0.065       0.015       4.329    A|76:CD1=CE1 (TYR)
       1.451       1.515       0.064       0.015       4.296    B|13:CG=CD (GLU)
       1.325       1.389       0.064       0.015       4.271    A|23:CD1=CE1 (TYR)
       1.435       1.524       0.089       0.021       4.248    B|123:CB=CG1 (VAL)
       1.327       1.389       0.062       0.015       4.162    A|190:CD2=CE2 (TYR)
       1.418       1.525       0.107       0.026       4.112    B|217:CA=C (GLU)
       1.328       1.389       0.061       0.015       4.070    A|14:CD1=CE1 (TYR)
       1.440       1.524       0.084       0.021       4.019    A|270:CB=CG2 (VAL)
       1.208       1.252       0.044       0.011       3.980    A|146:CD=OE2 (GLU)
       1.414       1.521       0.107       0.027       3.974    A|174:CB=CG (GLN)
       1.208       1.252       0.044       0.011       3.958    B|146:CD=OE1 (GLU)
       1.414       1.521       0.107       0.027       3.945    B|174:CB=CG (GLN)
       1.453       1.544       0.091       0.023       3.940    B|252:CA=CB (ILE)
       1.441       1.524       0.083       0.021       3.939    A|243:CB=CG2 (VAL)
       1.263       1.338       0.075       0.019       3.931    B|101:C(PRO)=B|102:N(PRO)
       1.381       1.459       0.078       0.020       3.914    A|217:N=CA (GLU)
       1.442       1.524       0.082       0.021       3.892    B|270:CB=CG2 (VAL)
       1.442       1.524       0.082       0.021       3.891    A|128:CB=CG2 (VAL)
       1.424       1.525       0.101       0.026       3.881    A|155:CA=C (TRP)
       1.156       1.229       0.073       0.019       3.834    A|105:C=O (ILE)
       1.426       1.525       0.099       0.026       3.823    A|93:CA=C (LEU)
       1.403       1.468       0.065       0.017       3.797    A|87:N=CA (PRO)
       1.426       1.525       0.099       0.026       3.789    B|94:CA=C (GLU)
       1.332       1.389       0.057       0.015       3.788    A|14:CD2=CE2 (TYR)
       1.383       1.459       0.076       0.020       3.783    A|269:N=CA (THR)
       1.581       1.486      -0.095       0.025      -3.781    A|283:CE=NZ (LYS)
       1.445       1.524       0.079       0.021       3.775    A|84:CB=CG2 (VAL)
       1.384       1.459       0.075       0.020       3.752    B|204:N=CA (ILE)
       1.384       1.459       0.075       0.020       3.735    A|242:N=CA (THR)
       1.458       1.544       0.086       0.023       3.721    B|204:CA=CB (ILE)
       1.158       1.229       0.071       0.019       3.719    B|273:C=O (ASN)
       1.334       1.389       0.055       0.015       3.682    B|76:CD2=CE2 (TYR)
       1.334       1.389       0.055       0.015       3.664    A|76:CD2=CE2 (TYR)
       1.447       1.524       0.077       0.021       3.658    A|270:CB=CG1 (VAL)
       1.340       1.387       0.047       0.013       3.653    B|14:CG=CD2 (TYR)
       1.386       1.459       0.073       0.020       3.626    B|93:N=CA (LEU)
       1.334       1.381       0.047       0.013       3.619    A|23:CZ=CE1 (TYR)
       1.461       1.515       0.054       0.015       3.580    B|146:CG=CD (GLU)
       1.424       1.521       0.097       0.027       3.578    A|272:CB=CG (GLN)
       1.449       1.524       0.075       0.021       3.551    B|211:CB=CG1 (VAL)
       1.450       1.517       0.067       0.019       3.531    A|94:CB=CG (GLU)
       1.450       1.524       0.074       0.021       3.519    A|84:CB=CG1 (VAL)
       1.426       1.521       0.095       0.027       3.515    B|272:CB=CG (GLN)
       1.336       1.381       0.045       0.013       3.437    B|190:CZ=CE2 (TYR)
       1.452       1.517       0.065       0.019       3.435    B|94:CB=CG (GLU)
       1.336       1.381       0.045       0.013       3.427    A|190:CZ=CE2 (TYR)
       1.164       1.229       0.065       0.019       3.410    A|104:C=O (LEU)
       1.452       1.524       0.072       0.021       3.410    B|84:CB=CG2 (VAL)
       1.428       1.506       0.078       0.023       3.406    B|272:CG=CD (GLN)
       1.388       1.514       0.126       0.037       3.397    A|20:CG=CD1 (LEU)
       1.453       1.524       0.071       0.021       3.391    A|77:CB=CG2 (VAL)
       1.338       1.389       0.051       0.015       3.390    A|190:CD1=CE1 (TYR)
       1.441       1.529       0.088       0.026       3.367    A|242:CA=CB (THR)
       1.161       1.228       0.067       0.020       3.343    A|19:C=O (PRO)
       1.411       1.468       0.057       0.017       3.343    B|19:N=CA (PRO)
       1.369       1.326      -0.043       0.013      -3.340    B|9:NE=CZ (ARG)
       1.391       1.514       0.123       0.037       3.338    A|58:CG=CD2 (LEU)
       1.166       1.229       0.063       0.019       3.335    A|42:C=O (LEU)
       1.454       1.517       0.063       0.019       3.324    A|178:CB=CG (GLU)
       1.166       1.229       0.063       0.019       3.323    B|44:C=O (ASN)
       1.525       1.459      -0.066       0.020      -3.306    B|9:N=CA (ARG)
       1.430       1.506       0.076       0.023       3.296    A|272:CG=CD (GLN)
       1.338       1.381       0.043       0.013       3.285    B|76:CZ=CE2 (TYR)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      16.959     128.400     111.441       2.100      53.067    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      23.985     128.400     104.415       2.100      49.722    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      11.354     120.600     109.246       2.200      49.657    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      25.956     128.400     102.444       2.100      48.783    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      36.332     128.400      92.068       2.100      43.842    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      79.625     128.400      48.775       2.100      23.226    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
      80.624     111.000      30.376       2.700      11.250    A|217:N=CA=C (GLU)
      98.249     120.600      22.351       2.200      10.159    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      83.615     111.000      27.385       2.700      10.143    B|93:N=CA=C (LEU)
      84.272     111.000      26.728       2.700       9.899    B|185:N=CA=C (THR)
     137.527     111.000     -26.527       2.700      -9.825    B|186:N=CA=C (HIS)
     125.079     120.300      -4.779       0.500      -9.558    B|9:NE=CZ=NH1 (ARG)
      86.145     111.000      24.855       2.700       9.206    B|222:N=CA=C (PHE)
      86.329     111.000      24.671       2.700       9.137    A|204:N=CA=C (ILE)
      86.642     111.000      24.358       2.700       9.021    A|242:N=CA=C (THR)
      86.889     111.000      24.111       2.700       8.930    B|204:N=CA=C (ILE)
     132.169     119.300     -12.869       1.500      -8.579    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
     110.641     128.400      17.759       2.100       8.457    B|9:C(ARG)=B|10:N(PRO)=B|10:CD(PRO)
     107.445     119.300      11.855       1.500       7.903    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     130.986     119.300     -11.686       1.500      -7.791    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      89.971     111.000      21.029       2.700       7.788    B|217:N=CA=C (GLU)
      96.148     111.600      15.452       2.000       7.726    B|204:CB=CA=C (ILE)
     130.805     119.300     -11.505       1.500      -7.670    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     131.294     111.000     -20.294       2.700      -7.516    A|122:N=CA=C (LYS)
      91.404     111.000      19.596       2.700       7.258    B|218:N=CA=C (GLU)
     111.231     122.700      11.469       1.600       7.168    B|185:O(THR)=B|185:C(THR)=B|186:N(HIS)
     101.503     117.200      15.697       2.200       7.135    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
      98.905     111.000      12.095       1.700       7.115    A|20:CB=CG=CD1 (LEU)
      93.796     112.100      18.304       2.600       7.040    A|87:N=CA=C (PRO)
     129.920     111.000     -18.920       2.700      -7.007    B|122:N=CA=C (LYS)
     113.820     128.400      14.580       2.100       6.943    B|100:C(PRO)=B|101:N(PRO)=B|101:CD(PRO)
      92.734     111.000      18.266       2.700       6.765    B|269:N=CA=C (THR)
     109.169     119.300      10.131       1.500       6.754    B|29:C(GLY)=B|30:N(PRO)=B|30:CA(PRO)
     133.864     121.100     -12.764       1.900      -6.718    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     102.593     117.200      14.607       2.200       6.639    B|154:CA(THR)=B|154:C(THR)=B|155:N(TRP)
     130.472     115.300     -15.172       2.300      -6.596    B|20:CA=CB=CG (LEU)
     129.162     119.300      -9.862       1.500      -6.574    A|29:C(GLY)=A|30:N(PRO)=A|30:CA(PRO)
      98.661     111.600      12.939       2.000       6.469    A|252:CB=CA=C (ILE)
     103.118     117.200      14.082       2.200       6.401    B|13:CA(GLU)=B|13:C(GLU)=B|14:N(TYR)
     103.244     117.200      13.956       2.200       6.343    A|13:CA(GLU)=A|13:C(GLU)=A|14:N(TYR)
     103.321     117.200      13.879       2.200       6.309    B|207:CA(ILE)=B|207:C(ILE)=B|208:N(LEU)
     103.470     117.200      13.730       2.200       6.241    B|184:CA(ARG)=B|184:C(ARG)=B|185:N(THR)
     103.577     117.200      13.623       2.200       6.192    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
      99.940     117.100      17.160       2.800       6.128    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     103.740     117.200      13.460       2.200       6.118    B|272:CA(GLN)=B|272:C(GLN)=B|273:N(ASN)
     132.336     122.700      -9.636       1.600      -6.023    B|13:O(GLU)=B|13:C(GLU)=B|14:N(TYR)
     136.630     121.700     -14.930       2.500      -5.972    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     127.086     111.000     -16.086       2.700      -5.958    B|20:N=CA=C (LEU)
     101.035     111.000       9.965       1.700       5.862    B|111:CB=CG=CD1 (LEU)
      98.608     111.400      12.792       2.200       5.814    A|57:CG1=CB=CG2 (ILE)
      98.787     110.400      11.613       2.000       5.806    B|155:CB=CA=C (TRP)
     131.724     123.600      -8.124       1.400      -5.803    B|9:CD=NE=CZ (ARG)
     116.243     128.400      12.157       2.100       5.789    B|99:C(THR)=B|100:N(PRO)=B|100:CD(PRO)
     132.201     120.100     -12.101       2.100      -5.763    A|121:CA=C=O (GLN)
     104.605     117.200      12.595       2.200       5.725    B|155:CA(TRP)=B|155:C(TRP)=B|156:N(ASP)
     116.378     128.400      12.022       2.100       5.725    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
      95.701     111.000      15.299       2.700       5.666    B|155:N=CA=C (TRP)
     135.803     121.700     -14.103       2.500      -5.641    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     104.851     117.200      12.349       2.200       5.613    B|116:CA(GLN)=B|116:C(GLN)=B|117:N(THR)
      97.508     112.100      14.592       2.600       5.612    B|19:N=CA=C (PRO)
     120.661     110.600     -10.061       1.800      -5.590    B|155:N=CA=CB (TRP)
     131.576     122.700      -8.876       1.600      -5.547    A|13:O(GLU)=A|13:C(GLU)=A|14:N(TYR)
     131.502     122.700      -8.802       1.600      -5.501    A|217:O(GLU)=A|217:C(GLU)=A|218:N(GLU)
     105.158     117.200      12.042       2.200       5.474    B|146:CA(GLU)=B|146:C(GLU)=B|147:N(LYS)
     116.912     128.400      11.488       2.100       5.471    B|199:C(ASN)=B|200:N(PRO)=B|200:CD(PRO)
     116.969     128.400      11.431       2.100       5.444    B|86:C(ASP)=B|87:N(PRO)=B|87:CD(PRO)
      96.914     111.600      14.686       2.700       5.439    B|185:CB=CA=C (THR)
     135.181     121.700     -13.481       2.500      -5.392    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     105.348     117.200      11.852       2.200       5.387    B|266:CA(THR)=B|266:C(THR)=B|267:N(THR)
     105.348     117.200      11.852       2.200       5.387    B|122:CA(LYS)=B|122:C(LYS)=B|123:N(VAL)
     105.555     117.200      11.645       2.200       5.293    A|207:CA(ILE)=A|207:C(ILE)=A|208:N(LEU)
     105.668     117.200      11.532       2.200       5.242    B|269:CA(THR)=B|269:C(THR)=B|270:N(VAL)
     134.803     121.700     -13.103       2.500      -5.241    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     134.795     121.700     -13.095       2.500      -5.238    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     124.783     113.400     -11.383       2.200      -5.174    B|9:CA=CB=CG (ARG)
     118.729     111.500      -7.229       1.400      -5.164    B|19:CA=N=CD (PRO)
     101.290     111.600      10.310       2.000       5.155    B|252:CB=CA=C (ILE)
     134.572     121.700     -12.872       2.500      -5.149    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     134.522     121.700     -12.822       2.500      -5.129    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     130.836     122.700      -8.136       1.600      -5.085    B|93:O(LEU)=B|93:C(LEU)=B|94:N(GLU)
     132.947     122.300     -10.647       2.100      -5.070    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     117.798     128.400      10.602       2.100       5.048    A|29:C(GLY)=A|30:N(PRO)=A|30:CD(PRO)
     123.307     111.700     -11.607       2.300      -5.046    A|283:CD=CE=NZ (LYS)
     117.818     128.400      10.582       2.100       5.039    A|73:C(ALA)=A|74:N(PRO)=A|74:CD(PRO)
     106.122     117.200      11.078       2.200       5.035    A|266:CA(THR)=A|266:C(THR)=A|267:N(THR)
     127.448     112.400     -15.048       3.000      -5.016    B|223:CB=CG=SD (MET)
     106.199     117.200      11.001       2.200       5.001    A|146:CA(GLU)=A|146:C(GLU)=A|147:N(LYS)
     134.137     121.700     -12.437       2.500      -4.975    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     134.119     121.700     -12.419       2.500      -4.968    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     132.040     120.200     -11.840       2.400      -4.933    A|30:CA=C=O (PRO)
     130.562     122.700      -7.862       1.600      -4.914    B|154:O(THR)=B|154:C(THR)=B|155:N(TRP)
      99.437     112.100      12.663       2.600       4.871    A|216:N=CA=C (PRO)
     114.931     122.700       7.769       1.600       4.856    B|214:O(SER)=B|214:C(SER)=B|215:N(LEU)
     106.531     117.200      10.669       2.200       4.850    A|20:CA(LEU)=A|20:C(LEU)=A|21:N(ILE)
     124.196     111.600     -12.596       2.600      -4.845    B|9:CB=CG=CD (ARG)
     106.556     117.200      10.644       2.200       4.838    B|84:CA(VAL)=B|84:C(VAL)=B|85:N(ASN)
     130.200     120.100     -10.100       2.100      -4.809    B|146:CA=C=O (GLU)
     133.695     121.700     -11.995       2.500      -4.798    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     102.346     111.400       9.054       1.900       4.765    B|270:CB=CA=C (VAL)
     122.552     118.300      -4.252       0.900      -4.725    A|156:CB=CG=OD1 (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.130      90.000      87.870      20.000       4.393    A|81:CA=CB=CG=CD1 (PHE)
       6.084      90.000      83.916      20.000       4.196    B|53:CA=CB=CG=CD1 (TRP)
       6.155      90.000      83.845      20.000       4.192    B|81:CA=CB=CG=CD1 (PHE)
       6.563      90.000      83.437      20.000       4.172    A|53:CA=CB=CG=CD1 (TRP)
    -170.021     -90.000      80.021      20.000       4.001    A|186:CA=CB=CG=ND1 (HIS)
     120.325     180.000      59.675      15.000       3.978    B|185:N=CA=CB=CG2 (THR)
     120.523     180.000      59.477      15.000       3.965    A|147:CA=CB=CG=CD (LYS)
    -119.405     -60.000      59.405      15.000       3.960    A|234:CA=CB=CG=CD (LYS)
    -119.247     -60.000      59.247      15.000       3.950    A|184:N=CA=CB=CG (ARG)
    -121.129    -180.000     -58.871      15.000      -3.925    A|12:N=CA=CB=CG (LEU)
     121.257     180.000      58.743      15.000       3.916    B|89:N=CA=CB=CG (GLU)
     121.936     180.000      58.064      15.000       3.871    A|204:N=CA=CB=CG2 (ILE)
    -117.798     -60.000      57.798      15.000       3.853    A|147:N=CA=CB=CG (LYS)
     117.716      60.000     -57.716      15.000      -3.848    B|94:CA=CB=CG=CD (GLU)
    -117.638     -60.000      57.638      15.000       3.843    A|58:CA=CB=CG=CD2 (LEU)
    -117.609     -60.000      57.609      15.000       3.841    A|121:N=CA=CB=CG (GLN)
    -122.548    -180.000     -57.452      15.000      -3.830    A|13:N=CA=CB=CG (GLU)
     123.064     180.000      56.936      15.000       3.796    B|57:N=CA=CB=CG2 (ILE)
       3.116      60.000      56.884      15.000       3.792    B|31:CA=CB=CG=CD2 (LEU)
    -116.855     -60.000      56.855      15.000       3.790    B|260:CB=CG=SD=CE (MET)
      14.876      90.000      75.124      20.000       3.756    A|139:CA=CB=CG=CD1 (TYR)
    -123.917    -180.000     -56.083      15.000      -3.739    A|181:N=CA=CB=CG (GLU)
      15.491      90.000      74.509      20.000       3.725    B|139:CA=CB=CG=CD1 (TYR)
      -4.303     -60.000     -55.697      15.000      -3.713    B|230:CG=CD=CE=NZ (LYS)
     124.391     180.000      55.609      15.000       3.707    A|89:CA=CB=CG=CD (GLU)
    -124.830    -180.000     -55.170      15.000      -3.678    A|106:CA=CB=CG=CD (LYS)
     125.506     180.000      54.494      15.000       3.633    A|111:CA=CB=CG=CD2 (LEU)
     125.855     180.000      54.145      15.000       3.610    B|122:CG=CD=CE=NZ (LYS)
     125.871     180.000      54.129      15.000       3.609    B|147:CA=CB=CG=CD (LYS)
    -125.999    -180.000     -54.001      15.000      -3.600    B|31:N=CA=CB=CG (LEU)
     126.440     180.000      53.560      15.000       3.571    A|94:CA=CB=CG=CD (GLU)
    -126.492    -180.000     -53.508      15.000      -3.567    B|182:CA=CB=CG=CD2 (LEU)
     126.551     180.000      53.449      15.000       3.563    B|111:CA=CB=CG=CD2 (LEU)
    -113.253     -60.000      53.253      15.000       3.550    B|9:N=CA=CB=CG (ARG)
    -126.907    -180.000     -53.093      15.000      -3.540    A|151:N=CA=CB=CG (GLU)
    -112.930     -60.000      52.930      15.000       3.529    B|178:N=CA=CB=CG (GLU)
     127.213     180.000      52.787      15.000       3.519    B|154:N=CA=CB=CG2 (THR)
    -127.291    -180.000     -52.709      15.000      -3.514    B|58:CA=CB=CG=CD2 (LEU)
    -127.923    -180.000     -52.077      15.000      -3.472    B|13:CA=CB=CG=CD (GLU)
    -128.716    -180.000     -51.284      15.000      -3.419    B|20:N=CA=CB=CG (LEU)
    -129.305    -180.000     -50.695      15.000      -3.380    A|275:CA=CB=CG=CD (ARG)
     129.387     180.000      50.613      15.000       3.374    B|260:CA=CB=CG=SD (MET)
     129.478     180.000      50.522      15.000       3.368    A|266:N=CA=CB=CG2 (THR)
    -130.008    -180.000     -49.992      15.000      -3.333    A|186:N=CA=CB=CG (HIS)
     130.027     180.000      49.973      15.000       3.332    B|234:CG=CD=CE=NZ (LYS)
     130.168     180.000      49.832      15.000       3.322    B|289:CA=CB=CG=CD2 (LEU)
    -130.186    -180.000     -49.814      15.000      -3.321    B|287:N=CA=CB=SG (CYS)
    -109.628     -60.000      49.628      15.000       3.309    B|41:CA=CB=CG=CD2 (LEU)
    -130.530    -180.000     -49.470      15.000      -3.298    B|275:CA=CB=CG=CD (ARG)
    -109.466     -60.000      49.466      15.000       3.298    B|104:N=CA=CB=CG (LEU)
    -130.566    -180.000     -49.434      15.000      -3.296    A|289:N=CA=CB=CG (LEU)
    -109.200     -60.000      49.200      15.000       3.280    B|186:N=CA=CB=CG (HIS)
    -109.105     -60.000      49.105      15.000       3.274    A|41:CA=CB=CG=CD2 (LEU)
     130.967     180.000      49.033      15.000       3.269    B|266:N=CA=CB=CG2 (THR)
     131.482     180.000      48.518      15.000       3.235    B|204:N=CA=CB=CG2 (ILE)
    -131.547    -180.000     -48.453      15.000      -3.230    A|287:N=CA=CB=SG (CYS)
    -131.556    -180.000     -48.444      15.000      -3.230    A|146:N=CA=CB=CG (GLU)
    -131.740    -180.000     -48.260      15.000      -3.217    A|60:N=CA=CB=CG (MET)
     108.259      60.000     -48.259      15.000      -3.217    B|205:CA=CB=CG=CD (GLN)
    -132.085    -180.000     -47.915      15.000      -3.194    B|60:N=CA=CB=CG (MET)
     107.759      60.000     -47.759      15.000      -3.184    B|209:CA=CB=CG=CD (GLU)
    -132.488    -180.000     -47.512      15.000      -3.167    A|174:N=CA=CB=CG (GLN)
    -107.435     -60.000      47.435      15.000       3.162    B|206:CB=CG=CD=CE (LYS)
     132.634     180.000      47.366      15.000       3.158    A|234:N=CA=CB=CG (LYS)
    -107.356     -60.000      47.356      15.000       3.157    A|206:CB=CG=CD=CE (LYS)
    -107.306     -60.000      47.306      15.000       3.154    A|230:N=CA=CB=CG (LYS)
    -132.827    -180.000     -47.173      15.000      -3.145    B|242:N=CA=CB=CG2 (THR)
     107.165      60.000     -47.165      15.000      -3.144    A|209:CA=CB=CG=CD (GLU)
    -133.167    -180.000     -46.833      15.000      -3.122    A|184:CB=CG=CD=NE (ARG)
     133.319     180.000      46.681      15.000       3.112    A|223:CB=CG=SD=CE (MET)
     133.434     180.000      46.566      15.000       3.104    B|174:CA=CB=CG=CD (GLN)
    -133.451    -180.000     -46.549      15.000      -3.103    A|22:N=CA=CB=CG (LYS)
     133.707     180.000      46.293      15.000       3.086    A|116:N=CA=CB=CG (GLN)
    -133.835    -180.000     -46.165      15.000      -3.078    B|289:N=CA=CB=CG (LEU)
     133.988     180.000      46.012      15.000       3.067    A|252:CA=CB=CG1=CD1 (ILE)
    -105.824     -60.000      45.824      15.000       3.055    B|111:N=CA=CB=CG (LEU)
    -134.970    -180.000     -45.030      15.000      -3.002    B|220:N=CA=CB=CG (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.675       0.020      33.748    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.600       0.020      30.022    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.464       0.020      23.181    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.366       0.020      18.311    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.316       0.020      15.797    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.285       0.020      14.238    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.284       0.020      14.191    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.277       0.020      13.827    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.264       0.020      13.222    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.253       0.020      12.664    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.246       0.020      12.322    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.243       0.020      12.157    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.197       0.020       9.871    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.194       0.020       9.707    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.191       0.020       9.558    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.190       0.020       9.511    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.178       0.020       8.909    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.178       0.020       8.896    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.162       0.020       8.085    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.161       0.020       8.071    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.160       0.020       8.019    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.159       0.020       7.968    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.158       0.020       7.883    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.156       0.020       7.809    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.152       0.020       7.583    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.149       0.020       7.471    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.148       0.020       7.384    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.143       0.020       7.163    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.141       0.020       7.063    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.140       0.020       6.985    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.138       0.020       6.899    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.134       0.020       6.722    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.134       0.020       6.716    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.134       0.020       6.702    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.132       0.020       6.613    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.130       0.020       6.492    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.123       0.020       6.165    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.123       0.020       6.141    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.120       0.020       5.977    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.113       0.020       5.648    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.113       0.020       5.641    B|273:C=B|273:CA=B|273:O=B|274:N=B|274:CA
       0.112       0.020       5.608    B|270:C=B|270:CA=B|270:O=B|271:N=B|271:CA
       0.110       0.020       5.484    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.107       0.020       5.368    A|154:C=A|154:CA=A|154:O=A|155:N=A|155:CA
       0.106       0.020       5.285    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.104       0.020       5.218    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.104       0.020       5.206    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.102       0.020       5.090    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.100       0.020       5.001    A|156:C=A|156:CA=A|156:O=A|157:N=A|157:CA
       0.098       0.020       4.894    A|265:C=A|265:CA=A|265:O=A|266:N=A|266:CA
       0.098       0.020       4.880    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.095       0.020       4.773    A|147:C=A|147:CA=A|147:O=A|148:N=A|148:CA
       0.095       0.020       4.749    B|29:C=B|29:CA=B|29:O=B|30:N=B|30:CA=B|30:CD
       0.095       0.020       4.732    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.093       0.020       4.672    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.093       0.020       4.649    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.092       0.020       4.597    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.092       0.020       4.580    B|156:C=B|156:CA=B|156:O=B|157:N=B|157:CA
       0.091       0.020       4.565    B|117:C=B|117:CA=B|117:O=B|118:N=B|118:CA
       0.091       0.020       4.564    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.089       0.020       4.474    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.088       0.020       4.402    B|269:C=B|269:CA=B|269:O=B|270:N=B|270:CA
       0.088       0.020       4.398    A|205:C=A|205:CA=A|205:O=A|206:N=A|206:CA
       0.088       0.020       4.395    B|94:C=B|94:CA=B|94:O=B|95:N=B|95:CA
       0.087       0.020       4.361    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.087       0.020       4.356    A|208:C=A|208:CA=A|208:O=A|209:N=A|209:CA
       0.086       0.020       4.322    A|13:C=A|13:CA=A|13:O=A|14:N=A|14:CA
       0.083       0.020       4.148    A|19:C=A|19:CA=A|19:O=A|20:N=A|20:CA
       0.083       0.020       4.128    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.081       0.020       4.056    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.079       0.020       3.965    A|95:C=A|95:CA=A|95:O=A|96:N=A|96:CA
       0.078       0.020       3.909    B|218:C=B|218:CA=B|218:O=B|219:N=B|219:CA
       0.078       0.020       3.883    A|221:C=A|221:CA=A|221:O=A|222:N=A|222:CA
       0.077       0.020       3.834    A|219:C=A|219:CA=A|219:O=A|220:N=A|220:CA
       0.076       0.020       3.820    A|18:C=A|18:CA=A|18:O=A|19:N=A|19:CA=A|19:CD
       0.074       0.020       3.684    A|273:C=A|273:CA=A|273:O=A|274:N=A|274:CA
       0.072       0.020       3.616    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.070       0.020       3.503    A|93:C=A|93:CA=A|93:O=A|94:N=A|94:CA
       0.069       0.020       3.473    A|260:C=A|260:CA=A|260:O=A|261:N=A|261:CA
       0.069       0.020       3.431    B|116:C=B|116:CA=B|116:O=B|117:N=B|117:CA
       0.068       0.020       3.409    A|72:C=A|72:CA=A|72:O=A|73:N=A|73:CA
       0.067       0.020       3.351    B|115:C=B|115:CA=B|115:O=B|116:N=B|116:CA
       0.067       0.020       3.346    A|270:C=A|270:CA=A|270:O=A|271:N=A|271:CA
       0.067       0.020       3.330    B|95:C=B|95:CA=B|95:O=B|96:N=B|96:CA
       0.065       0.020       3.260    A|115:C=A|115:CA=A|115:O=A|116:N=A|116:CA
       0.065       0.020       3.252    A|268:C=A|268:CA=A|268:O=A|269:N=A|269:CA
       0.065       0.020       3.229    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.065       0.020       3.229    B|266:C=B|266:CA=B|266:O=B|267:N=B|267:CA
       0.064       0.020       3.205    A|12:C=A|12:CA=A|12:O=A|13:N=A|13:CA
       0.063       0.020       3.170    B|30:C=B|30:CA=B|30:O=B|31:N=B|31:CA
       0.063       0.020       3.161    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.063       0.020       3.157    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
       0.063       0.020       3.156    B|267:C=B|267:CA=B|267:O=B|268:N=B|268:CA
       0.063       0.020       3.145    B|12:C=B|12:CA=B|12:O=B|13:N=B|13:CA
       0.063       0.020       3.126    A|149:C=A|149:CA=A|149:O=A|150:N=A|150:CA=A|150:CD
       0.062       0.020       3.076    A|131:C=A|131:CA=A|131:O=A|132:N=A|132:CA=A|132:CD
       0.061       0.020       3.063    B|206:C=B|206:CA=B|206:O=B|207:N=B|207:CA
       0.061       0.020       3.047    B|21:C=B|21:CA=B|21:O=B|22:N=B|22:CA
       0.061       0.020       3.038    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.328       3.840       3.512       0.200      17.561    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.285       3.670       3.385       0.200      16.923    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.367       3.440       3.073       0.200      15.367    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.480       3.440       2.960       0.200      14.801    A|13:OE1(GLU)=A|22:CE(LYS)
       0.976       3.870       2.894       0.200      14.469    B|18:CA(VAL)=B|19:CG(PRO)
       0.533       3.350       2.817       0.200      14.087    B|13:CD(GLU)=B|22:NZ(LYS)
       0.974       3.670       2.696       0.200      13.482    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.076       3.700       2.624       0.200      13.120    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.934       3.550       2.616       0.200      13.079    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.911       3.520       2.609       0.200      13.046    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.073       3.670       2.597       0.200      12.987    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       0.864       3.440       2.576       0.200      12.880    B|13:OE2(GLU)=B|22:CE(LYS)
       0.902       3.470       2.568       0.200      12.839    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.789       3.350       2.561       0.200      12.806    A|13:CD(GLU)=A|22:NZ(LYS)
       0.798       3.270       2.472       0.200      12.361    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.097       3.520       2.423       0.200      12.116    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.629       3.040       2.411       0.200      12.056    A|86:O(ASP)=A|87:O(PRO)
       1.459       3.840       2.381       0.200      11.905    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.143       3.520       2.377       0.200      11.885    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.464       3.840       2.376       0.200      11.878    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.338       3.700       2.362       0.200      11.811    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.323       3.670       2.347       0.200      11.736    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.009       3.350       2.341       0.200      11.703    A|279:CG(ASP)=A|283:NZ(LYS)
       0.857       3.190       2.333       0.200      11.663    B|186:O(HIS)=B|187:CD(PRO)
       1.343       3.670       2.327       0.200      11.633    A|13:CD(GLU)=A|22:CE(LYS)
       1.244       3.570       2.326       0.200      11.629    B|18:CA(VAL)=B|19:CD(PRO)
       1.122       3.440       2.318       0.200      11.588    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.379       3.670       2.291       0.200      11.457    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.547       2.820       2.273       0.200      11.364    A|13:OE2(GLU)=A|22:NZ(LYS)
       0.926       3.190       2.264       0.200      11.318    B|215:O(LEU)=B|216:CD(PRO)
       0.780       3.040       2.260       0.200      11.302    B|203:O(GLU)=B|204:O(ILE)
       0.789       3.040       2.251       0.200      11.253    A|203:O(GLU)=A|204:O(ILE)
       1.280       3.520       2.240       0.200      11.200    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.665       3.860       2.195       0.200      10.975    A|215:CD2(LEU)=A|220:CG(MET)
       1.255       3.440       2.185       0.200      10.927    A|13:OE1(GLU)=A|22:CD(LYS)
       1.710       3.870       2.160       0.200      10.800    B|18:CB(VAL)=B|19:CG(PRO)
       1.369       3.520       2.151       0.200      10.755    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.244       3.350       2.106       0.200      10.532    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.434       3.540       2.106       0.200      10.530    B|204:CG2(ILE)=B|205:N(GLN)
       1.567       3.670       2.103       0.200      10.513    B|13:CD(GLU)=B|22:CE(LYS)
       1.497       3.540       2.043       0.200      10.217    A|204:CG2(ILE)=A|205:N(GLN)
       1.782       3.820       2.038       0.200      10.191    A|215:CD2(LEU)=A|220:SD(MET)
       1.632       3.670       2.038       0.200      10.190    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.545       3.570       2.025       0.200      10.126    A|86:CA(ASP)=A|87:CD(PRO)
       1.027       3.040       2.013       0.200      10.066    B|92:O(GLY)=B|93:O(LEU)
       1.436       3.440       2.004       0.200      10.020    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.852       3.840       1.988       0.200       9.941    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.858       3.840       1.982       0.200       9.912    A|10:CD(PRO)=A|11:CD(PRO)
       1.224       3.200       1.976       0.200       9.881    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.072       3.040       1.968       0.200       9.842    A|241:O(THR)=A|242:O(THR)
       1.486       3.440       1.954       0.200       9.769    B|186:O(HIS)=B|187:CG(PRO)
       1.900       3.840       1.940       0.200       9.701    B|89:CG(GLU)=B|90:CD(PRO)
       1.581       3.520       1.939       0.200       9.696    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.882       2.820       1.938       0.200       9.691    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.917       3.840       1.923       0.200       9.615    A|10:CG(PRO)=A|11:CD(PRO)
       1.526       3.440       1.914       0.200       9.570    A|185:O(THR)=A|187:CD(PRO)
       1.610       3.520       1.910       0.200       9.552    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.676       3.570       1.894       0.200       9.469    A|215:CA(LEU)=A|216:CD(PRO)
       1.663       3.550       1.887       0.200       9.437    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.940       2.820       1.880       0.200       9.398    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.475       3.350       1.875       0.200       9.375    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.569       3.440       1.871       0.200       9.353    B|215:O(LEU)=B|216:CG(PRO)
       1.515       3.370       1.855       0.200       9.277    B|18:C(VAL)=B|19:CG(PRO)
       2.009       3.860       1.851       0.200       9.255    B|18:CG1(VAL)=B|19:CG(PRO)
       2.003       3.840       1.837       0.200       9.185    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.357       3.190       1.833       0.200       9.167    B|89:O(GLU)=B|90:CD(PRO)
       1.373       3.190       1.817       0.200       9.084    B|18:O(VAL)=B|19:CD(PRO)
       1.773       3.570       1.797       0.200       8.985    B|89:CA(GLU)=B|90:CD(PRO)
       2.055       3.840       1.785       0.200       8.923    B|13:CG(GLU)=B|22:CE(LYS)
       1.663       3.440       1.777       0.200       8.887    B|89:O(GLU)=B|90:CG(PRO)
       1.503       3.270       1.767       0.200       8.834    B|216:C(PRO)=B|218:O(GLU)
       1.275       3.040       1.765       0.200       8.826    B|29:O(GLY)=B|30:O(PRO)
       1.510       3.270       1.760       0.200       8.800    B|203:C(GLU)=B|204:O(ILE)
       1.282       3.040       1.758       0.200       8.788    B|216:O(PRO)=B|218:O(GLU)
       1.939       3.670       1.731       0.200       8.655    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.552       3.270       1.718       0.200       8.592    A|203:C(GLU)=A|204:O(ILE)
       1.816       3.520       1.704       0.200       8.518    B|13:CG(GLU)=B|22:NZ(LYS)
       1.629       3.270       1.641       0.200       8.204    A|86:O(ASP)=A|87:C(PRO)
       1.832       3.470       1.638       0.200       8.191    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.635       3.270       1.635       0.200       8.177    B|92:C(GLY)=B|93:O(LEU)
       1.816       3.440       1.624       0.200       8.120    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.826       3.440       1.614       0.200       8.069    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.278       3.870       1.592       0.200       7.958    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.271       3.840       1.569       0.200       7.846    B|89:CB(GLU)=B|90:CD(PRO)
       1.713       3.270       1.557       0.200       7.787    A|241:C(THR)=A|242:O(THR)
       1.716       3.270       1.554       0.200       7.769    A|86:C(ASP)=A|87:O(PRO)
       1.499       3.040       1.541       0.200       7.704    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.901       3.440       1.539       0.200       7.693    B|7:O(THR)=B|11:CD(PRO)
       2.142       3.670       1.528       0.200       7.642    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.843       3.370       1.527       0.200       7.634    B|186:C(HIS)=B|187:CG(PRO)
       1.517       3.040       1.523       0.200       7.617    B|219:O(THR)=B|222:O(PHE)
       2.030       3.540       1.510       0.200       7.549    B|215:CD1(LEU)=B|216:N(PRO)
       2.335       3.840       1.505       0.200       7.524    B|89:CG(GLU)=B|90:CG(PRO)
       2.336       3.840       1.504       0.200       7.518    A|86:CB(ASP)=A|87:CD(PRO)
       2.391       3.890       1.499       0.200       7.494    A|204:CG2(ILE)=A|205:CA(GLN)
       1.947       3.440       1.493       0.200       7.465    A|279:OD2(ASP)=A|283:CE(LYS)
       1.549       3.040       1.491       0.200       7.453    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.080       3.570       1.490       0.200       7.451    B|186:CA(HIS)=B|187:CD(PRO)
       2.354       3.840       1.486       0.200       7.428    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.969       3.440       1.471       0.200       7.354    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -63.590       1.760      65.350       3.990      16.378    B|10:CA=CB (PRO)
     -56.900       1.380      58.280       3.560      16.371    B|89:CA=CB (GLU)
     -51.480       0.070      51.550       3.610      14.280    B|289:CA=CB (LEU)
     -48.370       1.380      49.750       3.560      13.975    B|218:CA=CB (GLU)
     -48.250       1.380      49.630       3.560      13.941    B|217:CA=CB (GLU)
     -53.650       1.760      55.410       3.990      13.887    B|87:CA=CB (PRO)
     -52.900       1.760      54.660       3.990      13.699    B|90:CA=CB (PRO)
     -47.820       0.070      47.890       3.610      13.266    B|215:CA=CB (LEU)
     -44.540       1.380      45.920       3.560      12.899    A|217:CA=CB (GLU)
     -42.310       2.340      44.650       3.480      12.830    B|220:CA=CB (MET)
     -48.560       1.760      50.320       3.990      12.612    A|10:CA=CB (PRO)
     -47.900       1.760      49.660       3.990      12.446    B|11:CA=CB (PRO)
     -47.560       1.760      49.320       3.990      12.361    B|216:CA=CB (PRO)
     -44.040       0.070      44.110       3.610      12.219    A|215:CA=CB (LEU)
      66.280      -1.540     -67.820       5.600     -12.111    B|10:CD=N (PRO)
     -41.700       1.380      43.080       3.560      12.101    A|218:CA=CB (GLU)
     -42.430       0.070      42.500       3.610      11.773    B|247:CA=CB (LEU)
     -44.000       1.760      45.760       3.990      11.469    A|216:CA=CB (PRO)
     -34.270       2.340      36.610       3.480      10.520    A|220:CA=CB (MET)
     -36.250       0.070      36.320       3.610      10.061    A|247:CA=CB (LEU)
      53.820      -1.540     -55.360       5.600      -9.886    B|90:CD=N (PRO)
     -36.220       1.810      38.030       3.890       9.776    B|222:CA=CB (PHE)
      52.360      -1.540     -53.900       5.600      -9.625    B|87:CD=N (PRO)
      51.690      -1.540     -53.230       5.600      -9.505    A|10:CD=N (PRO)
     -35.650       0.760      36.410       3.870       9.408    B|186:CA=CB (HIS)
      50.890      -1.540     -52.430       5.600      -9.363    B|11:CD=N (PRO)
     -29.740       2.340      32.080       3.480       9.218    B|223:CA=CB (MET)
      48.150      -1.540     -49.690       5.600      -8.873    B|216:CD=N (PRO)
     -75.020       0.350      75.370       8.520       8.846    B|9:CA=CB (ARG)
     -28.100       2.340      30.440       3.480       8.747    B|237:CA=CB (MET)
     -31.380       0.070      31.450       3.610       8.712    A|289:CA=CB (LEU)
     -32.520       3.130      35.650       4.200       8.488    B|252:CA=CB (ILE)
     -28.410       1.380      29.790       3.560       8.368    B|94:CA=CB (GLU)
      44.330      -1.540     -45.870       5.600      -8.191    A|216:CD=N (PRO)
     -25.870       2.340      28.210       3.480       8.106    A|237:CA=CB (MET)
     -29.610       0.760      30.370       3.870       7.848    B|250:CA=CB (HIS)
     -29.260       0.760      30.020       3.870       7.757    A|186:CA=CB (HIS)
     -28.340       1.810      30.150       3.890       7.751    A|222:CA=CB (PHE)
     -33.590       3.930      37.520       4.880       7.689    B|243:CA=CB (VAL)
     -24.310       2.340      26.650       3.480       7.658    A|223:CA=CB (MET)
     -28.730       1.760      30.490       3.990       7.642    A|11:CA=CB (PRO)
     -28.850       3.130      31.980       4.200       7.614    A|252:CA=CB (ILE)
     -28.030       1.760      29.790       3.990       7.466    B|74:CA=CB (PRO)
     -61.940       0.350      62.290       8.520       7.311    A|9:CA=CB (ARG)
     -27.450       0.760      28.210       3.870       7.289    A|250:CA=CB (HIS)
     -22.780       2.340      25.120       3.480       7.218    A|260:CA=CB (MET)
     -24.080       1.380      25.460       3.560       7.152    A|89:CA=CB (GLU)
     -30.150       3.930      34.080       4.880       6.984    A|243:CA=CB (VAL)
     -28.620       1.830      30.450       4.520       6.737    B|98:CA=CB (ASP)
     -24.570       1.760      26.330       3.990       6.599    A|74:CA=CB (PRO)
     -23.740       0.070      23.810       3.610       6.596    B|93:CA=CB (LEU)
     -24.360       1.760      26.120       3.990       6.546    A|87:CA=CB (PRO)
     -24.200       1.760      25.960       3.990       6.506    B|30:CA=CB (PRO)
     -23.260       0.070      23.330       3.610       6.463    B|31:CA=CB (LEU)
     -20.030       2.340      22.370       3.480       6.428    B|260:CA=CB (MET)
     -20.820       1.380      22.200       3.560       6.236    B|26:CA=CB (GLU)
     -20.570       1.380      21.950       3.560       6.166    B|13:CA=CB (GLU)
     -20.240       1.380      21.620       3.560       6.073    B|151:CA=CB (GLU)
      32.400      -1.540     -33.940       5.600      -6.061    A|11:CD=N (PRO)
     -72.380       8.150      80.530      13.690       5.882    A|7:CA=CB (THR)
     -19.080       1.380      20.460       3.560       5.747    B|146:CA=CB (GLU)
      28.750      -1.540     -30.290       5.600      -5.409    B|74:CD=N (PRO)
     -19.580       1.760      21.340       3.990       5.348    B|100:CA=CB (PRO)
     -21.800       1.830      23.630       4.520       5.228    A|98:CA=CB (ASP)
     -27.740       2.560      30.300       5.800       5.224    A|234:CA=CB (LYS)
     -23.380       1.190      24.570       4.720       5.206    B|76:CA=CB (TYR)
     -21.350       3.930      25.280       4.880       5.180    B|77:CA=CB (VAL)
     -27.220       2.560      29.780       5.800       5.134    B|234:CA=CB (LYS)
     -18.670       1.760      20.430       3.990       5.120    B|187:CA=CB (PRO)
     -18.970       1.360      20.330       4.110       4.946    B|205:CA=CB (GLN)
     -17.830       1.760      19.590       3.990       4.910    B|200:CA=CB (PRO)
      25.860      -1.540     -27.400       5.600      -4.893    A|74:CD=N (PRO)
     -17.990       0.760      18.750       3.870       4.845    B|149:CA=CB (HIS)
     -19.690       3.930      23.620       4.880       4.840    A|211:CA=CB (VAL)
     -16.690       3.130      19.820       4.200       4.719    B|204:CA=CB (ILE)
     -39.770       0.350      40.120       8.520       4.709    B|72:CA=CB (ARG)
     -16.630       3.130      19.760       4.200       4.705    A|204:CA=CB (ILE)
     -16.740       0.070      16.810       3.610       4.657    B|208:CA=CB (LEU)
     -16.750       1.760      18.510       3.990       4.639    A|90:CA=CB (PRO)
      24.380      -1.540     -25.920       5.600      -4.629    B|30:CD=N (PRO)
     -16.360       0.070      16.430       3.610       4.551    B|182:CA=CB (LEU)
     -14.820       1.380      16.200       3.560       4.551    A|151:CA=CB (GLU)
     -23.080       2.560      25.640       5.800       4.421    B|147:CA=CB (LYS)
     -37.290       0.350      37.640       8.520       4.418    A|72:CA=CB (ARG)
     -15.380       3.130      18.510       4.200       4.407    B|207:CA=CB (ILE)
     -22.850       2.560      25.410       5.800       4.381    B|283:CA=CB (LYS)
      22.970      -1.540     -24.510       5.600      -4.377    B|187:CD=N (PRO)
     -15.550       1.760      17.310       3.990       4.338    A|100:CA=CB (PRO)
      22.600      -1.540     -24.140       5.600      -4.311    A|87:CD=N (PRO)
     -16.950       3.930      20.880       4.880       4.279    B|211:CA=CB (VAL)
     -16.150       1.360      17.510       4.110       4.260    A|63:CA=CB (GLN)
     -16.610       3.930      20.540       4.880       4.209    B|15:CA=CB (VAL)
     -16.400       3.930      20.330       4.880       4.166    B|84:CA=CB (VAL)
     -15.700       1.360      17.060       4.110       4.151    B|63:CA=CB (GLN)
     -14.560       1.760      16.320       3.990       4.090    A|187:CA=CB (PRO)
     -15.320       1.360      16.680       4.110       4.058    A|205:CA=CB (GLN)
     -20.720       2.560      23.280       5.800       4.014    B|230:CA=CB (LYS)
     -46.360       8.150      54.510      13.690       3.982    B|219:CA=CB (THR)
      20.660      -1.540     -22.200       5.600      -3.964    B|100:CD=N (PRO)
     -14.240       0.070      14.310       3.610       3.964    A|208:CA=CB (LEU)
 

  Have      0 atom centres with inverted chirality and 
            3 atom centres with approaching-planar chirality
  
 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)
             4.43                B|154:O (THR)        
             4.38                A|154:O (THR)        
             4.31                A|44:OD1 (ASN)       
             4.30                B|44:OD1 (ASN)       
             4.14                A|76:CE2 (TYR)       
             4.09                A|272:C (GLN)        
             4.07                B|76:CE2 (TYR)       
             3.99                B|272:C (GLN)        
             3.95                B|178:CB (GLU)       
             3.92                B|128:CG1 (VAL)      
             3.92                A|42:CD1 (LEU)       
             3.91                B|42:CD1 (LEU)       
             3.90                A|128:CG1 (VAL)      
             3.89                A|190:CE2 (TYR)      
             3.85                B|190:CE2 (TYR)      
             3.80                B|289:CD1 (LEU)      
             3.80                A|289:CD1 (LEU)      
             3.69                A|76:CD2 (TYR)       
             3.64                A|289:CD2 (LEU)      
             3.63                A|237:O (MET)        
             3.63                B|76:CD2 (TYR)       
             3.59                B|289:CD2 (LEU)      
             3.58                B|237:O (MET)        
             3.54                B|178:O (GLU)        
             3.53                A|80:O (PRO)         
             3.48                B|80:O (PRO)         
             3.43                B|190:OH (TYR)       
             3.43                A|23:C (TYR)         
             3.37                A|190:OH (TYR)       
             3.35                B|23:C (TYR)         
             3.34                B|180:CB (TRP)       
             3.32                A|180:CB (TRP)       
             3.26                A|15:N (VAL)         
             3.25                A|23:O (TYR)         
             3.24                B|190:CZ (TYR)       
             3.23                A|190:CZ (TYR)       
             3.21                B|15:N (VAL)         
             3.20                B|283:CG (LYS)       
             3.20                B|42:CG (LEU)        
             3.18                A|111:CD1 (LEU)      
             3.17                B|23:O (TYR)         
             3.16                B|154:C (THR)        
             3.15                A|42:CG (LEU)        
             3.14                A|42:CD2 (LEU)       
             3.14                B|111:CD1 (LEU)      
             3.14                B|248:O (MET)        
             3.13                B|283:CD (LYS)       
             3.13                B|42:CD2 (LEU)       
             3.11                A|283:CG (LYS)       
             3.11                A|154:C (THR)        
             3.11                A|248:O (MET)        
             3.09                B|250:CD2 (HIS)      
             3.08                A|76:O (TYR)         
             3.07                B|92:CA (GLY)        
             3.05                A|111:CG (LEU)       
             3.04                B|76:O (TYR)         
             3.02                B|207:CB (ILE)       
             3.01                B|111:CG (LEU)       
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.63                B|35:CG (GLN)        
            98.63                A|35:CG (GLN)        
            98.46                B|23:OH (TYR)        
            98.46                A|23:OH (TYR)        
            95.65                A|177:NE2 (GLN)      
            95.65                B|177:NE2 (GLN)      
            94.51                A|154:CG2 (THR)      
            94.51                B|154:CG2 (THR)      
            93.43                B|177:OE1 (GLN)      
            93.43                A|177:OE1 (GLN)      
            92.08                B|154:OG1 (THR)      
            92.08                A|154:OG1 (THR)      
            92.05                B|181:OE1 (GLU)      
            92.05                A|181:OE1 (GLU)      
            91.92                B|26:OE2 (GLU)       
            91.92                A|26:OE2 (GLU)       
            91.14                B|260:CE (MET)       
            91.14                A|260:CE (MET)       
            90.28                B|234:CG (LYS)       
            90.28                A|234:CG (LYS)       
            90.27                A|260:CG (MET)       
            90.27                B|260:CG (MET)       
            89.31                B|104:CD1 (LEU)      
            89.31                A|104:CD1 (LEU)      
            87.88                A|151:OE1 (GLU)      
            87.88                B|151:OE1 (GLU)      
            87.51                A|104:CD2 (LEU)      
            87.51                B|104:CD2 (LEU)      
            86.72                A|35:OE1 (GLN)       
            86.72                B|35:OE1 (GLN)       
            86.34                B|63:OE1 (GLN)       
            86.34                A|63:OE1 (GLN)       
            84.98                B|181:CD (GLU)       
            84.98                A|181:CD (GLU)       
            84.82                A|234:CD (LYS)       
            84.82                B|234:CD (LYS)       
            84.77                A|7:O (THR)          
            84.33                B|22:CG (LYS)        
            84.33                A|22:CG (LYS)        
            83.53                B|283:NZ (LYS)       
            83.53                A|283:NZ (LYS)       
            81.89                B|207:O (ILE)        
            81.71                A|180:CZ2 (TRP)      
            81.71                B|180:CZ2 (TRP)      
            80.55                B|26:OE1 (GLU)       
            80.55                A|26:OE1 (GLU)       
            78.57                B|35:NE2 (GLN)       
            78.57                A|35:NE2 (GLN)       
            77.24                A|234:NZ (LYS)       
            77.24                B|234:NZ (LYS)       
            75.71                B|22:CE (LYS)        
            75.71                A|22:CE (LYS)        
            75.07                B|156:OD1 (ASP)      
            75.07                A|156:OD1 (ASP)      
            74.30                B|63:NE2 (GLN)       
            74.30                A|63:NE2 (GLN)       
            73.75                B|283:CE (LYS)       
            73.75                A|283:CE (LYS)       
            72.36                B|99:OG1 (THR)       
            72.36                A|99:OG1 (THR)       
            71.74                A|7:CA (THR)         
            70.69                B|101:CD (PRO)       
            70.69                A|101:CD (PRO)       
            70.50                A|14:CE1 (TYR)       
            70.50                B|14:CE1 (TYR)       
            70.00                B|234:CE (LYS)       
            70.00                A|234:CE (LYS)       
            69.33                A|7:C (THR)          
            69.13                A|14:CE2 (TYR)       
            69.13                B|14:CE2 (TYR)       
            67.00                B|272:O (GLN)        
            67.00                A|272:O (GLN)        
            66.44                B|156:OD2 (ASP)      
            66.44                A|156:OD2 (ASP)      
            65.71                B|23:CE1 (TYR)       
            65.71                A|23:CE1 (TYR)       
            65.24                A|156:CG (ASP)       
            65.24                B|156:CG (ASP)       
            65.19                B|181:OE2 (GLU)      
            65.19                A|181:OE2 (GLU)      
            65.16                B|207:C (ILE)        
            65.14                B|178:OE1 (GLU)      
            65.08                A|183:O (SER)        
            64.35                B|178:OE2 (GLU)      
            64.18                A|181:CG (GLU)       
            64.18                B|181:CG (GLU)       
            64.13                A|14:CZ (TYR)        
            64.13                B|14:CZ (TYR)        
            63.97                B|104:CG (LEU)       
            63.97                A|104:CG (LEU)       
            63.47                B|14:CD2 (TYR)       
            63.47                A|14:CD2 (TYR)       
            62.58                A|237:CE (MET)       
            62.58                B|237:CE (MET)       
            62.33                B|207:CG2 (ILE)      
            61.61                A|14:OH (TYR)        
            61.61                B|14:OH (TYR)        
            60.69                B|22:CD (LYS)        
            60.69                A|22:CD (LYS)        
            60.44                B|23:O (TYR)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        14.814
       234.9     B|90:CD(PRO)        
       211.1     B|10:CA(PRO)        
       206.0     B|89:CA(GLU)        
       195.3     B|216:CD(PRO)       
       191.5     B|89:CB(GLU)        
       191.0     B|90:N(PRO)         
       185.7     B|87:CA(PRO)        
       183.1     B|10:CB(PRO)        
       177.9     B|216:N(PRO)        
       171.2     B|187:CD(PRO)       
       166.1     B|19:CD(PRO)        
       158.6     B|217:CA(GLU)       
       158.4     A|87:CD(PRO)        
       149.7     B|186:C(HIS)        
       144.8     B|187:N(PRO)        
       142.4     B|90:CA(PRO)        
       142.1     B|218:CA(GLU)       
       140.9     B|289:CA(LEU)       
       139.2     B|289:CB(LEU)       
       138.8     B|215:CA(LEU)       
       136.7     B|89:C(GLU)         
       134.4     B|217:CB(GLU)       
       133.3     B|18:C(VAL)         
       132.7     B|218:CB(GLU)       
       132.2     B|90:CB(PRO)        
       132.2     A|10:CA(PRO)        
       131.8     B|87:CB(PRO)        
       131.1     B|10:CD(PRO)        
       130.3     A|217:CA(GLU)       
       129.7     B|215:CB(LEU)       
       128.3     A|90:CD(PRO)        
       125.3     B|215:C(LEU)        
       124.8     B|216:CA(PRO)       
       123.3     B|10:N(PRO)         
       122.5     A|215:CA(LEU)       
       121.9     B|19:N(PRO)         
       120.4     A|86:C(ASP)         
       118.8     A|87:N(PRO)         
       117.9     B|87:N(PRO)         
       117.7     A|217:CB(GLU)       
       116.3     B|11:CA(PRO)        
       115.6     B|87:CD(PRO)        
       115.2     B|220:CB(MET)       
       114.8     B|220:CA(MET)       
       114.3     A|89:CG(GLU)        
       111.3     A|10:CB(PRO)        
       110.0     A|218:CA(GLU)       
       109.6     A|186:CA(HIS)       
       109.5     A|90:CA(PRO)        
       109.3     A|10:CD(PRO)        
       106.2     B|216:CB(PRO)       
       105.6     A|89:CD(GLU)        
       105.4     B|11:CB(PRO)        
       105.1     A|215:CB(LEU)       
       105.0     A|216:CD(PRO)       
       101.9     A|218:CB(GLU)       
       100.3     A|187:CD(PRO)       
       100.2     B|9:CZ(ARG)         
        99.8     A|216:CA(PRO)       
        99.1     B|186:CA(HIS)       
        95.9     B|247:CA(LEU)       
        95.2     B|247:CB(LEU)       
        93.3     A|38:CB(PRO)        
        89.8     A|90:CB(PRO)        
        89.6     A|216:CB(PRO)       
        84.3     B|9:NH2(ARG)        
        83.2     B|11:CD(PRO)        
        82.3     A|220:CB(MET)       
        81.9     B|19:CG(PRO)        
        81.4     A|187:CA(PRO)       
        80.6     A|187:N(PRO)        
        78.6     A|220:CA(MET)       
        78.5     A|216:N(PRO)        
        78.1     B|9:CA(ARG)         
        78.0     A|90:N(PRO)         
        76.2     A|89:CA(GLU)        
        75.5     A|89:OE2(GLU)       
        74.2     A|87:CG(PRO)        
        73.6     B|222:CA(PHE)       
        73.6     A|89:CB(GLU)        
        72.6     A|10:N(PRO)         
        72.0     A|90:CG(PRO)        
        72.0     A|11:CD(PRO)        
        71.8     A|186:C(HIS)        
        70.4     B|11:N(PRO)         
        70.1     B|9:NH1(ARG)        
        69.6     A|247:CA(LEU)       
        69.4     A|247:CB(LEU)       
        68.1     B|223:CB(MET)       
        68.0     B|222:CB(PHE)       
        68.0     A|186:O(HIS)        
        65.2     B|186:CB(HIS)       
        62.3     B|223:CA(MET)       
        61.8     B|9:CB(ARG)         
        60.6     B|18:CA(VAL)        
        60.5     A|87:CB(PRO)        
        60.1     A|22:CE(LYS)        
        59.2     A|89:OE1(GLU)       
        58.3     A|11:CA(PRO)        
        57.9     B|237:CA(MET)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
