 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0174       0.887      7431.29       1.575
     ANGL bond angles (degs)        6406       2.000        2.11       1.318     22242.72       3.472
     TORS split-harmonic tors       1049       0.000       24.08       1.539         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.08                  3383.94       3.226
     TRIG.onal planes (angs)         110       2.000      0.0130       0.651        93.19       0.847
     PLAN general plane (angs)       666       5.000      0.0334       1.670      9285.20      13.942
     BCORrelations (angs*2)         4718      20.000       1.820       0.311      9102.30       1.929
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5413       4.000                             66382.27
     CHIRAL (gelly semiharmon)       584       5.000                               153.75
     SIM similarity restraint for NCS and/or TARGET                              10378.94
     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                           7.70 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        16 bond lengths. Worst is    13.9 sigs     1.28 Angs B|90:CD=N (PRO)
 WARNING:        53 bond angles.  Worst is    25.4 sigs    75.04 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         9 planes.       Worst is    22.0 sigs     0.44 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        95 idealD contacts. Worst    14.7 sigs     0.73 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0174         2.109  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.279       1.474       0.195       0.014      13.904    B|90:CD=N (PRO)
       1.950       1.506      -0.444       0.039     -11.376    A|90:CB=CG (PRO)
       1.924       1.495      -0.429       0.050      -8.586    A|38:CB=CG (PRO)
       1.330       1.525       0.195       0.026       7.502    A|86:CA=C (ASP)
       1.475       1.338      -0.137       0.019      -7.215    B|186:C(HIS)=B|187:N(PRO)
       1.664       1.524      -0.140       0.020      -6.980    A|187:CA=C (PRO)
       1.494       1.336      -0.158       0.023      -6.890    A|185:C(THR)=A|186:N(HIS)
       1.328       1.512       0.184       0.027       6.818    B|19:CG=CD (PRO)
       1.724       1.502      -0.222       0.033      -6.735    A|87:CG=CD (PRO)
       1.354       1.229      -0.125       0.019      -6.596    B|186:C=O (HIS)
       1.752       1.506      -0.246       0.039      -6.295    A|187:CB=CG (PRO)
       1.201       1.495       0.294       0.050       5.883    B|90:CB=CG (PRO)
       1.400       1.474       0.074       0.014       5.266    B|187:CD=N (PRO)
       1.591       1.515      -0.076       0.015      -5.055    A|89:CG=CD (GLU)
       1.648       1.512      -0.136       0.027      -5.045    A|187:CG=CD (PRO)
       1.624       1.524      -0.100       0.020      -5.006    B|187:CA=C (PRO)
       1.655       1.525      -0.130       0.026      -4.984    B|9:CA=C (ARG)
       1.430       1.338      -0.092       0.019      -4.826    B|9:C(ARG)=B|10:N(PRO)
       1.428       1.338      -0.090       0.019      -4.751    A|10:C(PRO)=A|11:N(PRO)
       1.553       1.459      -0.094       0.020      -4.724    B|215:N=CA (LEU)
       1.423       1.338      -0.085       0.019      -4.474    A|215:C(LEU)=A|216:N(PRO)
       1.649       1.502      -0.147       0.033      -4.457    B|187:CG=CD (PRO)
       1.647       1.502      -0.145       0.033      -4.397    B|90:CG=CD (PRO)
       1.310       1.229      -0.081       0.019      -4.269    A|215:C=O (LEU)
       1.431       1.336      -0.095       0.023      -4.126    B|8:C(SER)=B|9:N(ARG)
       1.416       1.338      -0.078       0.019      -4.087    B|10:C(PRO)=B|11:N(PRO)
       1.421       1.525       0.104       0.026       4.009    A|186:CA=C (HIS)
       1.414       1.338      -0.076       0.019      -3.995    A|18:C(VAL)=A|19:N(PRO)
       1.295       1.495       0.200       0.050       3.994    B|216:CB=CG (PRO)
       1.536       1.468      -0.068       0.017      -3.979    A|90:N=CA (PRO)
       1.423       1.525       0.102       0.026       3.905    A|203:CA=C (GLU)
       1.411       1.338      -0.073       0.019      -3.830    A|89:C(GLU)=A|90:N(PRO)
       1.426       1.525       0.099       0.026       3.811    B|203:CA=C (GLU)
       1.598       1.533      -0.065       0.018      -3.621    B|19:CA=CB (PRO)
       1.529       1.468      -0.061       0.017      -3.572    B|187:N=CA (PRO)
       1.433       1.525       0.092       0.026       3.535    B|215:CA=C (LEU)
       1.404       1.338      -0.066       0.019      -3.496    B|29:C(GLY)=B|30:N(PRO)
       1.523       1.474      -0.049       0.014      -3.478    A|38:CD=N (PRO)
       1.404       1.338      -0.066       0.019      -3.462    A|9:C(ARG)=A|10:N(PRO)
       1.610       1.535      -0.075       0.022      -3.427    B|9:CA=CB (ARG)
       1.403       1.509       0.106       0.032       3.326    A|220:CB=CG (MET)
       1.260       1.336       0.076       0.023       3.322    A|155:C(TRP)=A|156:N(ASP)
       1.611       1.543      -0.068       0.021      -3.249    B|18:CA=CB (VAL)
       1.394       1.514       0.120       0.037       3.234    B|104:CG=CD2 (LEU)
       1.567       1.486      -0.081       0.025      -3.224    B|22:CE=NZ (LYS)
       1.613       1.529      -0.084       0.026      -3.222    B|154:CA=CB (THR)
       1.523       1.459      -0.064       0.020      -3.206    A|186:N=CA (HIS)
       1.410       1.336      -0.074       0.023      -3.205    A|187:C(PRO)=A|188:N(VAL)
       1.429       1.474       0.045       0.014       3.195    B|19:CD=N (PRO)
       1.263       1.336       0.073       0.023       3.192    B|155:C(TRP)=B|156:N(ASP)
       1.285       1.326       0.041       0.013       3.152    B|144:CZ=NH2 (ARG)
       1.444       1.525       0.081       0.026       3.128    B|186:CA=C (HIS)
       1.285       1.326       0.041       0.013       3.123    B|9:NE=CZ (ARG)
       1.264       1.336       0.072       0.023       3.111    A|154:C(THR)=A|155:N(TRP)
       1.588       1.533      -0.055       0.018      -3.079    A|90:CA=CB (PRO)
       1.397       1.459       0.062       0.020       3.077    A|89:N=CA (GLU)
       1.342       1.495       0.153       0.050       3.067    A|10:CB=CG (PRO)
       1.519       1.459      -0.060       0.020      -3.005    B|9:N=CA (ARG)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      75.039     128.400      53.361       2.100      25.410    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      86.042     128.400      42.358       2.100      20.171    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      76.525     103.200      26.675       1.500      17.783    A|87:CG=CD=N (PRO)
      87.885     111.700      23.815       1.400      17.011    B|187:CA=N=CD (PRO)
     139.298     119.300     -19.998       1.500     -13.332    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      93.174     120.100      26.926       2.100      12.822    B|215:CA=C=O (LEU)
      98.415     121.100      22.685       1.900      11.940    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      95.221     111.500      16.279       1.400      11.628    B|19:CA=N=CD (PRO)
      98.990     120.600      21.610       2.200       9.823    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     143.881     121.700     -22.181       2.500      -8.873    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     110.187     128.400      18.213       2.100       8.673    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
     140.880     117.100     -23.780       2.800      -8.493    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      86.005     105.400      19.395       2.300       8.432    B|19:CB=CG=CD (PRO)
     124.488     120.300      -4.188       0.500      -8.375    B|144:NE=CZ=NH2 (ARG)
     146.594     127.000     -19.594       2.400      -8.164    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
      89.300     111.000      21.700       2.700       8.037    B|185:N=CA=C (THR)
      94.311     103.800       9.489       1.200       7.907    A|187:CG=CD=N (PRO)
      91.905     112.100      20.195       2.600       7.767    A|216:N=CA=C (PRO)
      90.844     111.000      20.156       2.700       7.465    B|218:N=CA=C (GLU)
     116.680     120.300       3.620       0.500       7.241    B|144:NE=CZ=NH1 (ARG)
     139.582     121.700     -17.882       2.500      -7.153    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     105.094     120.100      15.006       2.100       7.146    A|186:CA=C=O (HIS)
     123.789     120.300      -3.489       0.500      -6.979    A|144:NE=CZ=NH1 (ARG)
     129.629     119.300     -10.329       1.500      -6.886    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     116.904     120.300       3.396       0.500       6.793    A|144:NE=CZ=NH2 (ARG)
     123.626     120.300      -3.326       0.500      -6.651    A|184:NE=CZ=NH2 (ARG)
     106.517     120.100      13.583       2.100       6.468    B|186:CA=C=O (HIS)
     102.701     111.500       8.799       1.400       6.285    A|187:CA=N=CD (PRO)
     117.160     120.300       3.140       0.500       6.280    A|184:NE=CZ=NH1 (ARG)
      95.977     112.100      16.123       2.600       6.201    B|187:N=CA=C (PRO)
     130.518     114.200     -16.318       2.700      -6.044    A|89:CB=CG=CD (GLU)
      94.999     111.000      16.001       2.700       5.926    B|222:N=CA=C (PHE)
     136.152     121.700     -14.452       2.500      -5.781    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
      95.441     111.000      15.559       2.700       5.763    A|186:N=CA=C (HIS)
      97.179     112.100      14.921       2.600       5.739    A|90:N=CA=C (PRO)
     117.432     120.300       2.868       0.500       5.736    B|9:NE=CZ=NH2 (ARG)
     108.108     120.100      11.992       2.100       5.711    B|86:CA=C=O (ASP)
     135.728     121.700     -14.028       2.500      -5.611    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     101.395     117.100      15.705       2.800       5.609    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
      95.894     111.000      15.106       2.700       5.595    B|155:N=CA=C (TRP)
     103.913     111.700       7.787       1.400       5.562    B|90:CA=N=CD (PRO)
      97.799     112.100      14.301       2.600       5.500    A|187:N=CA=C (PRO)
      99.500     110.400      10.900       2.000       5.450    B|208:N=CA=CB (LEU)
     101.892     117.100      15.208       2.800       5.431    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
      96.358     111.000      14.642       2.700       5.423    A|242:N=CA=C (THR)
     135.140     121.700     -13.440       2.500      -5.376    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
      99.359     111.700      12.341       2.300       5.365    A|283:CD=CE=NZ (LYS)
      96.579     111.000      14.421       2.700       5.341    A|204:N=CA=C (ILE)
     135.045     121.700     -13.345       2.500      -5.338    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.671     111.000      14.329       2.700       5.307    B|204:N=CA=C (ILE)
     123.780     111.700     -12.080       2.300      -5.252    B|22:CD=CE=NZ (LYS)
     134.678     121.700     -12.978       2.500      -5.191    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     101.310     110.600       9.290       1.800       5.161    A|186:N=CA=CB (HIS)
     130.972     117.100     -13.872       2.800      -4.954    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     134.083     121.700     -12.383       2.500      -4.953    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     101.703     110.600       8.897       1.800       4.943    B|94:N=CA=CB (GLU)
     133.954     121.700     -12.254       2.500      -4.901    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     104.891     111.700       6.809       1.400       4.864    B|10:CA=N=CD (PRO)
     123.916     111.000     -12.916       2.700      -4.784    B|86:N=CA=C (ASP)
     105.010     111.700       6.690       1.400       4.778    B|11:CA=N=CD (PRO)
     133.617     121.700     -11.917       2.500      -4.767    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     133.553     121.700     -11.853       2.500      -4.741    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     126.398     119.300      -7.098       1.500      -4.732    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     133.511     121.700     -11.811       2.500      -4.724    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     105.264     111.700       6.436       1.400       4.597    A|11:CA=N=CD (PRO)
     133.082     121.700     -11.382       2.500      -4.553    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     102.443     110.600       8.157       1.800       4.532    B|205:N=CA=CB (GLN)
     132.919     121.700     -11.219       2.500      -4.488    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     129.525     121.100      -8.425       1.900      -4.434    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
      99.032     111.000      11.968       2.700       4.433    A|86:N=CA=C (ASP)
     102.660     110.600       7.940       1.800       4.411    A|218:N=CA=CB (GLU)
     102.712     110.600       7.888       1.800       4.382    B|121:N=CA=CB (GLN)
     101.826     111.400       9.574       2.200       4.352    B|204:CG1=CB=CG2 (ILE)
     125.725     119.300      -6.425       1.500      -4.283    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     132.381     121.700     -10.681       2.500      -4.272    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
      97.955     102.600       4.645       1.100       4.222    B|19:N=CA=CB (PRO)
     103.011     110.600       7.589       1.800       4.216    A|205:N=CA=CB (GLN)
     113.109     121.100       7.991       1.900       4.206    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
      90.118     106.500      16.382       3.900       4.201    A|38:CB=CG=CD (PRO)
     117.559     111.700      -5.859       1.400      -4.185    A|38:CA=N=CD (PRO)
     128.877     120.100      -8.777       2.100      -4.180    A|215:CA=C=O (LEU)
     129.437     123.600      -5.837       1.400      -4.169    B|144:CD=NE=CZ (ARG)
     132.112     121.700     -10.412       2.500      -4.165    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     122.380     120.300      -2.080       0.500      -4.161    A|9:NE=CZ=NH1 (ARG)
     131.994     121.700     -10.294       2.500      -4.118    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     105.951     111.700       5.749       1.400       4.107    B|216:CA=N=CD (PRO)
     131.945     121.700     -10.245       2.500      -4.098    B|17:C(GLY)=B|18:N(VAL)=B|18:CA(VAL)
     136.946     128.400      -8.546       2.100      -4.069    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
     131.826     121.700     -10.126       2.500      -4.051    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     100.070     111.000      10.930       2.700       4.048    A|217:N=CA=C (GLU)
     118.278     120.300       2.022       0.500       4.044    A|9:NE=CZ=NH2 (ARG)
     131.766     121.700     -10.066       2.500      -4.026    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     116.259     122.700       6.441       1.600       4.026    A|187:O(PRO)=A|187:C(PRO)=A|188:N(VAL)
     102.632     111.400       8.768       2.200       3.985    A|204:CG1=CB=CG2 (ILE)
     124.170     116.200      -7.970       2.000      -3.985    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     131.656     121.700      -9.956       2.500      -3.983    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     131.629     121.700      -9.929       2.500      -3.971    A|214:C(SER)=A|215:N(LEU)=A|215:CA(LEU)
     131.547     121.700      -9.847       2.500      -3.939    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     106.110     117.100      10.990       2.800       3.925    A|100:CA(PRO)=A|100:C(PRO)=A|101:N(PRO)
     118.248     110.400      -7.848       2.000      -3.924    B|89:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.432      90.000      87.568      20.000       4.378    A|81:CA=CB=CG=CD1 (PHE)
       6.394      90.000      83.606      20.000       4.180    B|81:CA=CB=CG=CD1 (PHE)
       7.075      90.000      82.925      20.000       4.146    B|53:CA=CB=CG=CD1 (TRP)
       7.435      90.000      82.565      20.000       4.128    A|53:CA=CB=CG=CD1 (TRP)
     120.254     180.000      59.746      15.000       3.983    A|283:CG=CD=CE=NZ (LYS)
       0.287      60.000      59.713      15.000       3.981    B|31:CA=CB=CG=CD2 (LEU)
     120.332     180.000      59.668      15.000       3.978    B|94:CA=CB=CG=CD (GLU)
    -119.427     -60.000      59.427      15.000       3.962    A|184:N=CA=CB=CG (ARG)
     119.319      60.000     -59.319      15.000      -3.955    B|154:N=CA=CB=CG2 (THR)
    -119.280     -60.000      59.280      15.000       3.952    A|58:CA=CB=CG=CD2 (LEU)
      -1.309     -60.000     -58.691      15.000      -3.913    B|230:CG=CD=CE=NZ (LYS)
     122.429     180.000      57.571      15.000       3.838    B|260:CA=CB=CG=SD (MET)
    -122.459    -180.000     -57.541      15.000      -3.836    A|181:N=CA=CB=CG (GLU)
    -117.173     -60.000      57.173      15.000       3.812    B|31:N=CA=CB=CG (LEU)
      13.897      90.000      76.103      20.000       3.805    A|139:CA=CB=CG=CD1 (TYR)
     123.282     180.000      56.718      15.000       3.781    B|122:CG=CD=CE=NZ (LYS)
     123.290     180.000      56.710      15.000       3.781    B|57:N=CA=CB=CG2 (ILE)
      14.592      90.000      75.408      20.000       3.770    B|139:CA=CB=CG=CD1 (TYR)
     123.495     180.000      56.505      15.000       3.767    B|217:N=CA=CB=CG (GLU)
    -123.562    -180.000     -56.438      15.000      -3.763    A|234:CA=CB=CG=CD (LYS)
     123.747     180.000      56.253      15.000       3.750    B|217:CA=CB=CG=CD (GLU)
    -115.903     -60.000      55.903      15.000       3.727    B|209:N=CA=CB=CG (GLU)
    -115.746     -60.000      55.746      15.000       3.716    B|260:CB=CG=SD=CE (MET)
    -162.808     -90.000      72.808      20.000       3.640    A|186:CA=CB=CG=ND1 (HIS)
    -125.754    -180.000     -54.246      15.000      -3.616    A|106:CA=CB=CG=CD (LYS)
    -113.863     -60.000      53.863      15.000       3.591    B|13:CA=CB=CG=CD (GLU)
    -113.614     -60.000      53.614      15.000       3.574    A|209:N=CA=CB=CG (GLU)
    -126.958    -180.000     -53.042      15.000      -3.536    B|184:CB=CG=CD=NE (ARG)
     127.379     180.000      52.621      15.000       3.508    B|234:CG=CD=CE=NZ (LYS)
     127.392     180.000      52.608      15.000       3.507    A|111:CA=CB=CG=CD2 (LEU)
    -127.444    -180.000     -52.556      15.000      -3.504    B|58:CA=CB=CG=CD2 (LEU)
    -127.650    -180.000     -52.350      15.000      -3.490    A|12:N=CA=CB=CG (LEU)
     112.253      60.000     -52.253      15.000      -3.484    B|89:N=CA=CB=CG (GLU)
     127.806     180.000      52.194      15.000       3.480    A|94:CA=CB=CG=CD (GLU)
     127.914     180.000      52.086      15.000       3.472    B|111:CA=CB=CG=CD2 (LEU)
     127.959     180.000      52.041      15.000       3.469    A|89:CA=CB=CG=CD (GLU)
    -128.716    -180.000     -51.284      15.000      -3.419    A|182:CA=CB=CG=CD2 (LEU)
     128.915     180.000      51.085      15.000       3.406    A|204:N=CA=CB=CG2 (ILE)
    -110.731     -60.000      50.731      15.000       3.382    B|186:N=CA=CB=CG (HIS)
     129.424     180.000      50.576      15.000       3.372    A|223:CB=CG=SD=CE (MET)
    -129.860    -180.000     -50.140      15.000      -3.343    A|287:N=CA=CB=SG (CYS)
    -129.946    -180.000     -50.054      15.000      -3.337    B|287:N=CA=CB=SG (CYS)
    -130.179    -180.000     -49.821      15.000      -3.321    A|289:N=CA=CB=CG (LEU)
    -109.792     -60.000      49.792      15.000       3.319    B|9:N=CA=CB=CG (ARG)
     109.774      60.000     -49.774      15.000      -3.318    A|147:CA=CB=CG=CD (LYS)
    -130.293    -180.000     -49.707      15.000      -3.314    B|182:CA=CB=CG=CD2 (LEU)
    -130.592    -180.000     -49.408      15.000      -3.294    A|275:CA=CB=CG=CD (ARG)
     109.122      60.000     -49.122      15.000      -3.275    A|209:CA=CB=CG=CD (GLU)
     108.891      60.000     -48.891      15.000      -3.259    B|209:CA=CB=CG=CD (GLU)
    -108.876     -60.000      48.876      15.000       3.258    B|178:N=CA=CB=CG (GLU)
    -108.830     -60.000      48.830      15.000       3.255    A|206:CB=CG=CD=CE (LYS)
     131.304     180.000      48.696      15.000       3.246    B|147:CA=CB=CG=CD (LYS)
    -131.403    -180.000     -48.597      15.000      -3.240    A|60:N=CA=CB=CG (MET)
     131.422     180.000      48.578      15.000       3.239    A|289:CA=CB=CG=CD2 (LEU)
    -108.529     -60.000      48.529      15.000       3.235    B|41:CA=CB=CG=CD2 (LEU)
    -131.678    -180.000     -48.322      15.000      -3.221    A|184:CB=CG=CD=NE (ARG)
    -131.735    -180.000     -48.265      15.000      -3.218    B|242:N=CA=CB=CG2 (THR)
    -131.744    -180.000     -48.256      15.000      -3.217    B|289:N=CA=CB=CG (LEU)
    -108.246     -60.000      48.246      15.000       3.216    B|206:CB=CG=CD=CE (LYS)
    -131.763    -180.000     -48.237      15.000      -3.216    B|60:N=CA=CB=CG (MET)
    -107.901     -60.000      47.901      15.000       3.193    A|41:CA=CB=CG=CD2 (LEU)
    -132.156    -180.000     -47.844      15.000      -3.190    B|260:N=CA=CB=CG (MET)
    -107.149     -60.000      47.149      15.000       3.143    B|181:CA=CB=CG=CD (GLU)
     134.293     180.000      45.707      15.000       3.047    A|266:N=CA=CB=CG2 (THR)
    -134.561    -180.000     -45.439      15.000      -3.029    A|151:N=CA=CB=CG (GLU)
    -105.210     -60.000      45.210      15.000       3.014    A|93:CA=CB=CG=CD2 (LEU)
    -134.930    -180.000     -45.070      15.000      -3.005    B|275:CA=CB=CG=CD (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.441       0.020      22.039    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.207       0.020      10.360    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.203       0.020      10.138    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.184       0.020       9.223    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.174       0.020       8.709    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.135       0.020       6.762    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.130       0.020       6.487    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.106       0.020       5.281    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.104       0.020       5.218    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.096       0.020       4.812    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.095       0.020       4.749    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.094       0.020       4.689    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.090       0.020       4.486    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.084       0.020       4.200    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.081       0.020       4.039    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.079       0.020       3.963    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.079       0.020       3.953    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.075       0.020       3.773    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.072       0.020       3.612    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.071       0.020       3.536    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.070       0.020       3.521    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.066       0.020       3.306    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.061       0.020       3.052    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.061       0.020       3.026    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.729       3.670       2.941       0.200      14.705    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.742       3.670       2.928       0.200      14.642    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.233       3.840       2.607       0.200      13.033    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.945       3.520       2.575       0.200      12.875    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.922       3.440       2.518       0.200      12.589    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.047       3.520       2.473       0.200      12.367    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.291       3.670       2.379       0.200      11.893    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.500       2.820       2.320       0.200      11.598    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.525       3.840       2.315       0.200      11.575    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.274       3.520       2.246       0.200      11.230    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.588       3.670       2.082       0.200      10.412    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.680       3.670       1.990       0.200       9.948    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.462       3.440       1.978       0.200       9.889    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.547       3.470       1.923       0.200       9.614    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.646       3.520       1.874       0.200       9.372    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.490       3.350       1.860       0.200       9.298    B|13:CD(GLU)=B|22:NZ(LYS)
       1.611       3.440       1.829       0.200       9.146    B|13:OE2(GLU)=B|22:CE(LYS)
       1.631       3.440       1.809       0.200       9.045    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.644       3.440       1.796       0.200       8.981    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.715       3.440       1.725       0.200       8.625    A|13:OE1(GLU)=A|22:CE(LYS)
       1.729       3.440       1.711       0.200       8.556    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.761       3.440       1.679       0.200       8.396    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.911       3.570       1.659       0.200       8.294    B|18:CA(VAL)=B|19:CD(PRO)
       2.184       3.840       1.656       0.200       8.278    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.045       3.700       1.655       0.200       8.273    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.018       3.670       1.652       0.200       8.260    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.912       3.550       1.638       0.200       8.192    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.921       3.550       1.629       0.200       8.144    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.645       3.270       1.625       0.200       8.126    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.511       3.040       1.529       0.200       7.646    A|86:O(ASP)=A|87:O(PRO)
       2.342       3.870       1.528       0.200       7.641    B|18:CA(VAL)=B|19:CG(PRO)
       1.823       3.350       1.527       0.200       7.636    A|13:CD(GLU)=A|22:NZ(LYS)
       2.328       3.840       1.512       0.200       7.560    B|89:CG(GLU)=B|90:CD(PRO)
       2.190       3.700       1.510       0.200       7.551    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.011       3.520       1.509       0.200       7.547    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.050       3.540       1.490       0.200       7.452    A|204:CG2(ILE)=A|205:N(GLN)
       1.567       3.040       1.473       0.200       7.365    B|203:O(GLU)=B|204:O(ILE)
       1.977       3.440       1.463       0.200       7.316    A|13:OE1(GLU)=A|22:CD(LYS)
       2.412       3.860       1.448       0.200       7.238    A|215:CD2(LEU)=A|220:CG(MET)
       1.697       3.120       1.423       0.200       7.113    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.154       3.540       1.386       0.200       6.932    B|204:CG2(ILE)=B|205:N(GLN)
       1.677       3.040       1.363       0.200       6.816    A|203:O(GLU)=A|204:O(ILE)
       1.999       3.350       1.351       0.200       6.755    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.106       3.440       1.334       0.200       6.668    A|214:O(SER)=A|216:CD(PRO)
       2.346       3.670       1.324       0.200       6.621    B|13:CD(GLU)=B|22:CE(LYS)
       2.521       3.840       1.319       0.200       6.594    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.042       3.350       1.308       0.200       6.538    A|279:CG(ASP)=A|283:NZ(LYS)
       1.744       3.040       1.296       0.200       6.479    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       1.531       2.820       1.289       0.200       6.445    A|13:OE2(GLU)=A|22:NZ(LYS)
       2.233       3.520       1.287       0.200       6.434    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.535       3.820       1.285       0.200       6.425    A|215:CD2(LEU)=A|220:SD(MET)
       1.949       3.200       1.251       0.200       6.257    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.593       3.840       1.247       0.200       6.234    B|13:CG(GLU)=B|22:CE(LYS)
       2.195       3.440       1.245       0.200       6.224    B|7:O(THR)=B|11:CD(PRO)
       1.799       3.040       1.241       0.200       6.203    B|219:O(THR)=B|222:O(PHE)
       1.803       3.040       1.237       0.200       6.183    A|241:O(THR)=A|242:O(THR)
       2.615       3.840       1.225       0.200       6.125    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.659       3.880       1.221       0.200       6.103    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.842       3.040       1.198       0.200       5.989    B|216:O(PRO)=B|218:O(GLU)
       2.676       3.860       1.184       0.200       5.921    B|18:CG1(VAL)=B|19:CG(PRO)
       1.865       3.040       1.175       0.200       5.875    B|92:O(GLY)=B|93:O(LEU)
       2.181       3.350       1.169       0.200       5.845    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.578       2.740       1.162       0.200       5.810    B|14:OH(TYR)=B|166:OE2(GLU)
       2.359       3.520       1.161       0.200       5.803    A|217:CG(GLU)=A|218:N(GLU)
       2.030       3.190       1.160       0.200       5.801    B|215:O(LEU)=B|216:CD(PRO)
       1.882       3.040       1.158       0.200       5.789    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.289       3.440       1.151       0.200       5.753    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.428       3.570       1.142       0.200       5.710    B|89:CA(GLU)=B|90:CD(PRO)
       2.721       3.840       1.119       0.200       5.593    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.632       2.740       1.108       0.200       5.539    A|14:OH(TYR)=A|166:OE2(GLU)
       2.089       3.190       1.101       0.200       5.507    B|186:O(HIS)=B|187:CD(PRO)
       2.423       3.520       1.097       0.200       5.487    B|13:CG(GLU)=B|22:NZ(LYS)
       2.428       3.520       1.092       0.200       5.458    A|187:CD(PRO)=A|188:N(VAL)
       2.750       3.840       1.090       0.200       5.450    A|10:CD(PRO)=A|11:CD(PRO)
       2.102       3.190       1.088       0.200       5.440    B|89:O(GLU)=B|90:CD(PRO)
       1.739       2.820       1.081       0.200       5.404    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.597       3.670       1.073       0.200       5.363    A|13:CD(GLU)=A|22:CE(LYS)
       2.315       3.370       1.055       0.200       5.275    B|187:C=CD (PRO)
       2.468       3.520       1.052       0.200       5.262    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.790       3.840       1.050       0.200       5.248    B|89:CB(GLU)=B|90:CD(PRO)
       2.625       3.670       1.045       0.200       5.224    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.226       3.270       1.044       0.200       5.221    B|203:C(GLU)=B|204:O(ILE)
       2.427       3.460       1.033       0.200       5.164    A|57:O=CG2 (ILE)
       2.496       3.520       1.024       0.200       5.122    B|18:N(VAL)=B|19:CD(PRO)
       1.796       2.820       1.024       0.200       5.119    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.837       3.860       1.023       0.200       5.117    A|187:CD(PRO)=A|188:CG2(VAL)
       2.498       3.520       1.022       0.200       5.111    A|9:N(ARG)=A|10:CD(PRO)
       2.449       3.470       1.021       0.200       5.105    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.356       3.370       1.014       0.200       5.072    A|187:C=CD (PRO)
       2.827       3.840       1.013       0.200       5.067    B|13:CG(GLU)=B|22:CD(LYS)
       2.430       3.440       1.010       0.200       5.051    B|207:O(ILE)=B|210:CB(PHE)
       2.430       3.440       1.010       0.200       5.051    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.866       3.870       1.004       0.200       5.020    B|7:CB(THR)=B|10:CG(PRO)
       2.866       3.870       1.004       0.200       5.019    B|18:CB(VAL)=B|19:CG(PRO)
       2.037       3.040       1.003       0.200       5.014    B|29:O(GLY)=B|30:O(PRO)
       2.533       3.520       0.987       0.200       4.935    B|184:CG=NH1 (ARG)
       2.298       3.270       0.972       0.200       4.860    A|203:C(GLU)=A|204:O(ILE)
       1.860       2.820       0.960       0.200       4.801    A|87:O(PRO)=A|89:N(GLU)
       2.312       3.270       0.958       0.200       4.792    A|86:C(ASP)=A|87:O(PRO)
       2.086       3.040       0.954       0.200       4.772    B|182:O(LEU)=B|185:O(THR)
 

  Have      0 atom centres with inverted chirality and 
            6 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   -11.741   -25.000   -13.259     3.000    -4.420  (half harmonic - active)
                                             B|86:CA     ASP     1.00    54.98
                                              B|86:N     ASP     1.00    53.59
                                             B|86:CB     ASP     1.00    56.23
                                              B|86:C     ASP     1.00    64.70
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.25                B|178:CB (GLU)       
             5.19                B|178:O (GLU)        
             4.51                B|272:O (GLN)        
             4.49                A|99:OG1 (THR)       
             4.48                A|272:O (GLN)        
             4.46                A|183:OG (SER)       
             4.26                B|99:OG1 (THR)       
             4.21                B|18:O (VAL)         
             4.03                A|183:CB (SER)       
             4.00                B|252:CD1 (ILE)      
             3.97                B|207:C (ILE)        
             3.95                A|18:O (VAL)         
             3.93                B|207:CG1 (ILE)      
             3.88                A|156:N (ASP)        
             3.86                B|156:N (ASP)        
             3.67                A|252:CD1 (ILE)      
             3.67                B|92:CA (GLY)        
             3.59                A|92:CA (GLY)        
             3.42                A|92:O (GLY)         
             3.42                B|104:CG (LEU)       
             3.40                B|92:O (GLY)         
             3.40                A|104:CG (LEU)       
             3.39                A|18:CA (VAL)        
             3.34                B|207:N (ILE)        
             3.28                A|18:C (VAL)         
             3.27                B|207:CD1 (ILE)      
             3.21                B|207:CB (ILE)       
             3.20                B|18:CA (VAL)        
             3.17                B|283:CE (LYS)       
             3.16                A|183:CA (SER)       
             3.14                A|151:OE1 (GLU)      
             3.00                B|151:OE1 (GLU)      
 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
            99.00                B|35:CG (GLN)        
            99.00                A|35:CG (GLN)        
            97.46                B|23:OH (TYR)        
            97.46                A|23:OH (TYR)        
            94.94                A|154:CG2 (THR)      
            94.94                B|154:CG2 (THR)      
            93.67                B|154:OG1 (THR)      
            93.67                A|154:OG1 (THR)      
            91.73                B|177:NE2 (GLN)      
            91.73                A|177:NE2 (GLN)      
            91.36                B|26:OE2 (GLU)       
            91.36                A|26:OE2 (GLU)       
            90.79                B|177:OE1 (GLN)      
            90.79                A|177:OE1 (GLN)      
            88.04                A|35:OE1 (GLN)       
            88.04                B|35:OE1 (GLN)       
            88.02                B|104:CD2 (LEU)      
            88.02                A|104:CD2 (LEU)      
            86.99                B|234:CG (LYS)       
            86.99                A|234:CG (LYS)       
            86.91                B|260:CG (MET)       
            86.91                A|260:CG (MET)       
            86.66                B|181:OE1 (GLU)      
            86.66                A|181:OE1 (GLU)      
            86.37                B|283:NZ (LYS)       
            86.37                A|283:NZ (LYS)       
            85.55                B|104:CD1 (LEU)      
            85.55                A|104:CD1 (LEU)      
            84.90                B|63:OE1 (GLN)       
            84.90                A|63:OE1 (GLN)       
            84.57                B|22:CG (LYS)        
            84.57                A|22:CG (LYS)        
            83.93                A|260:CE (MET)       
            83.93                B|260:CE (MET)       
            83.14                B|234:CD (LYS)       
            83.14                A|234:CD (LYS)       
            82.88                B|181:CD (GLU)       
            82.88                A|181:CD (GLU)       
            81.32                A|7:O (THR)          
            78.71                A|22:CE (LYS)        
            78.71                B|22:CE (LYS)        
            77.70                B|207:O (ILE)        
            77.22                B|26:OE1 (GLU)       
            77.22                A|26:OE1 (GLU)       
            75.61                B|35:NE2 (GLN)       
            75.61                A|35:NE2 (GLN)       
            73.96                A|234:NZ (LYS)       
            73.96                B|234:NZ (LYS)       
            67.36                B|63:NE2 (GLN)       
            67.36                A|63:NE2 (GLN)       
            66.45                B|178:OE1 (GLU)      
            66.18                B|178:OE2 (GLU)      
            65.34                A|234:CE (LYS)       
            65.34                B|234:CE (LYS)       
            63.02                B|178:CD (GLU)       
            62.99                A|183:O (SER)        
            62.68                A|156:OD1 (ASP)      
            62.68                B|156:OD1 (ASP)      
            62.63                A|7:CA (THR)         
            61.86                A|7:C (THR)          
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.072
       116.9     B|90:CD(PRO)        
       113.6     A|90:CG(PRO)        
       104.3     A|89:CD(GLU)        
       102.4     A|38:CB(PRO)        
        92.3     B|90:N(PRO)         
        87.8     B|9:NH2(ARG)        
        82.7     A|89:OE2(GLU)       
        79.9     A|90:CB(PRO)        
        76.4     A|89:CG(GLU)        
        76.0     B|89:C(GLU)         
        70.2     A|90:CD(PRO)        
        70.2     A|87:CG(PRO)        
        65.4     B|187:N(PRO)        
        65.2     B|9:CZ(ARG)         
        61.4     B|187:CD(PRO)       
        55.4     B|186:C(HIS)        
        53.3     A|38:CG(PRO)        
        52.1     B|19:CD(PRO)        
        46.3     A|89:OE1(GLU)       
        44.4     B|22:NZ(LYS)        
        43.6     B|89:CA(GLU)        
        42.3     A|90:CA(PRO)        
        42.2     B|90:CA(PRO)        
        41.7     B|9:NH1(ARG)        
        41.3     B|89:O(GLU)         
        39.6     B|13:OE2(GLU)       
        37.9     B|187:CA(PRO)       
        37.8     B|215:C(LEU)        
        37.2     A|38:CA(PRO)        
        36.5     B|18:CA(VAL)        
        33.8     B|215:O(LEU)        
        33.1     A|87:CD(PRO)        
        31.4     B|19:CG(PRO)        
        31.0     A|187:CD(PRO)       
        30.6     A|90:N(PRO)         
        30.4     B|22:CE(LYS)        
        28.9     A|86:CG(ASP)        
        28.1     B|19:N(PRO)         
        28.0     B|216:N(PRO)        
        27.5     A|13:OE1(GLU)       
        27.1     B|215:CA(LEU)       
        25.6     A|87:O(PRO)         
        25.0     B|13:CD(GLU)        
        24.2     A|10:CD(PRO)        
        23.6     A|87:N(PRO)         
        23.0     A|38:CD(PRO)        
        22.7     B|18:C(VAL)         
        22.4     A|89:CB(GLU)        
        22.3     B|19:CA(PRO)        
        21.3     B|186:CA(HIS)       
        21.2     A|22:NZ(LYS)        
        21.2     A|86:OD1(ASP)       
        20.8     A|90:C(PRO)         
        20.5     B|216:CD(PRO)       
        19.9     B|186:O(HIS)        
        19.9     A|86:CA(ASP)        
        19.3     A|86:O(ASP)         
        19.2     A|186:CA(HIS)       
        18.8     A|216:CD(PRO)       
        18.8     A|13:CD(GLU)        
        18.6     A|187:CA(PRO)       
        18.6     A|22:CE(LYS)        
        18.5     B|9:NE(ARG)         
        18.5     B|204:O(ILE)        
        18.5     A|186:O(HIS)        
        18.5     A|204:O(ILE)        
        18.5     B|218:O(GLU)        
        18.5     A|215:CD2(LEU)      
        17.7     B|13:CG(GLU)        
        17.6     A|187:N(PRO)        
        17.6     A|205:N(GLN)        
        17.5     B|222:O(PHE)        
        17.0     A|204:CG2(ILE)      
        16.9     A|11:CD(PRO)        
        16.7     A|86:C(ASP)         
        16.6     A|242:O(THR)        
        16.2     B|10:CD(PRO)        
        16.2     A|283:NZ(LYS)       
        16.0     B|205:N(GLN)        
        15.3     B|89:CG(GLU)        
        15.2     B|93:O(LEU)         
        15.2     A|186:C(HIS)        
        15.0     A|217:O(GLU)        
        14.8     A|220:CG(MET)       
        14.7     A|215:C(LEU)        
        14.7     B|203:O(GLU)        
        14.6     B|11:CD(PRO)        
        14.4     A|187:C(PRO)        
        14.0     A|186:N(HIS)        
        14.0     A|87:CB(PRO)        
        13.6     A|204:C(ILE)        
        13.6     A|86:CB(ASP)        
        13.5     A|10:CG(PRO)        
        13.5     A|187:CG(PRO)       
        13.4     B|204:C(ILE)        
        13.2     B|216:CA(PRO)       
        13.0     B|22:CD(LYS)        
        13.0     B|185:C(THR)        
        12.9     A|203:O(GLU)        
        12.8     B|204:CG2(ILE)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
