 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0172       0.876      7246.03       1.536
     ANGL bond angles (degs)        6406       2.000        2.02       1.261     20384.39       3.182
     TORS split-harmonic tors       1049       0.000       24.05       1.537         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.05                  3375.21       3.218
     TRIG.onal planes (angs)         110       2.000      0.0128       0.639        89.96       0.818
     PLAN general plane (angs)       666       5.000      0.0329       1.645      9010.41      13.529
     BCORrelations (angs*2)         4718      20.000       1.781       0.304      8717.75       1.848
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5405       4.000                             64994.34
     CHIRAL (gelly semiharmon)       584       5.000                               140.44
     SIM similarity restraint for NCS and/or TARGET                              10181.10
     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    13.7 sigs     1.28 Angs B|90:CD=N (PRO)
 WARNING:        48 bond angles.  Worst is    25.2 sigs    75.40 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         8 planes.       Worst is    21.9 sigs     0.44 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        84 idealD contacts. Worst    15.0 sigs     0.66 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0172         2.019  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.282       1.474       0.192       0.014      13.712    B|90:CD=N (PRO)
       1.939       1.506      -0.433       0.039     -11.108    A|90:CB=CG (PRO)
       1.497       1.338      -0.159       0.019      -8.363    B|186:C(HIS)=B|187:N(PRO)
       1.832       1.506      -0.326       0.039      -8.356    A|187:CB=CG (PRO)
       1.313       1.525       0.212       0.026       8.162    A|86:CA=C (ASP)
       1.898       1.495      -0.403       0.050      -8.066    A|38:CB=CG (PRO)
       1.376       1.229      -0.147       0.019      -7.745    B|186:C=O (HIS)
       1.370       1.474       0.104       0.014       7.423    B|187:CD=N (PRO)
       1.321       1.512       0.191       0.027       7.078    B|19:CG=CD (PRO)
       1.497       1.336      -0.161       0.023      -6.987    A|185:C(THR)=A|186:N(HIS)
       1.650       1.524      -0.126       0.020      -6.281    A|187:CA=C (PRO)
       1.198       1.495       0.297       0.050       5.937    B|90:CB=CG (PRO)
       1.694       1.502      -0.192       0.033      -5.819    A|87:CG=CD (PRO)
       1.629       1.524      -0.105       0.020      -5.272    B|187:CA=C (PRO)
       1.656       1.525      -0.131       0.026      -5.041    B|9:CA=C (ARG)
       1.433       1.338      -0.095       0.019      -5.022    B|9:C(ARG)=B|10:N(PRO)
       1.431       1.338      -0.093       0.019      -4.907    A|10:C(PRO)=A|11:N(PRO)
       1.551       1.468      -0.083       0.017      -4.878    B|187:N=CA (PRO)
       1.424       1.338      -0.086       0.019      -4.511    A|215:C(LEU)=A|216:N(PRO)
       1.581       1.515      -0.066       0.015      -4.398    A|89:CG=CD (GLU)
       1.542       1.468      -0.074       0.017      -4.377    A|90:N=CA (PRO)
       1.642       1.502      -0.140       0.033      -4.237    B|90:CG=CD (PRO)
       1.416       1.474       0.058       0.014       4.120    B|19:CD=N (PRO)
       1.417       1.474       0.057       0.014       4.101    A|87:CD=N (PRO)
       1.415       1.338      -0.077       0.019      -4.078    A|18:C(VAL)=A|19:N(PRO)
       1.415       1.338      -0.077       0.019      -4.038    B|10:C(PRO)=B|11:N(PRO)
       1.635       1.502      -0.133       0.033      -4.024    B|187:CG=CD (PRO)
       1.427       1.336      -0.091       0.023      -3.969    B|8:C(SER)=B|9:N(ARG)
       1.422       1.525       0.103       0.026       3.960    B|215:CA=C (LEU)
       1.537       1.459      -0.078       0.020      -3.924    B|215:N=CA (LEU)
       1.303       1.229      -0.074       0.019      -3.869    A|215:C=O (LEU)
       1.426       1.525       0.099       0.026       3.790    A|203:CA=C (GLU)
       1.431       1.525       0.094       0.026       3.618    B|203:CA=C (GLU)
       1.406       1.338      -0.068       0.019      -3.578    A|89:C(GLU)=A|90:N(PRO)
       1.608       1.512      -0.096       0.027      -3.555    A|187:CG=CD (PRO)
       1.405       1.338      -0.067       0.019      -3.532    B|29:C(GLY)=B|30:N(PRO)
       1.404       1.338      -0.066       0.019      -3.484    A|9:C(ARG)=A|10:N(PRO)
       1.403       1.460       0.057       0.017       3.347    B|9:CD=NE (ARG)
       1.593       1.533      -0.060       0.018      -3.338    B|19:CA=CB (PRO)
       1.260       1.336       0.076       0.023       3.290    A|155:C(TRP)=A|156:N(ASP)
       1.520       1.474      -0.046       0.014      -3.282    A|38:CD=N (PRO)
       1.333       1.495       0.162       0.050       3.238    B|216:CB=CG (PRO)
       1.442       1.525       0.083       0.026       3.206    A|186:CA=C (HIS)
       1.408       1.509       0.101       0.032       3.153    A|220:CB=CG (MET)
       1.430       1.474       0.044       0.014       3.125    A|187:CD=N (PRO)
       1.408       1.336      -0.072       0.023      -3.124    B|214:C(SER)=B|215:N(LEU)
       1.610       1.529      -0.081       0.026      -3.119    B|154:CA=CB (THR)
       1.399       1.514       0.115       0.037       3.107    B|104:CG=CD2 (LEU)
       1.341       1.495       0.154       0.050       3.079    A|10:CB=CG (PRO)
       1.407       1.336      -0.071       0.023      -3.075    A|187:C(PRO)=A|188:N(VAL)
       1.396       1.338      -0.058       0.019      -3.053    B|89:C(GLU)=B|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      75.397     128.400      53.003       2.100      25.239    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      86.618     128.400      41.782       2.100      19.896    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      78.644     103.200      24.556       1.500      16.371    A|87:CG=CD=N (PRO)
      91.745     111.700      19.955       1.400      14.254    B|187:CA=N=CD (PRO)
      93.919     120.100      26.181       2.100      12.467    B|215:CA=C=O (LEU)
      99.159     121.100      21.941       1.900      11.548    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     135.762     119.300     -16.462       1.500     -10.975    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      96.895     111.500      14.605       1.400      10.432    B|19:CA=N=CD (PRO)
     143.742     117.100     -26.642       2.800      -9.515    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     100.674     120.600      19.926       2.200       9.057    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     143.908     121.700     -22.208       2.500      -8.883    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      86.922     105.400      18.478       2.300       8.034    B|19:CB=CG=CD (PRO)
      89.713     111.000      21.287       2.700       7.884    B|185:N=CA=C (THR)
      92.323     112.100      19.777       2.600       7.607    A|216:N=CA=C (PRO)
     145.158     127.000     -18.158       2.400      -7.566    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     104.250     120.100      15.850       2.100       7.547    A|186:CA=C=O (HIS)
     140.471     121.700     -18.771       2.500      -7.508    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      90.910     111.000      20.090       2.700       7.441    B|218:N=CA=C (GLU)
      92.803     112.100      19.297       2.600       7.422    B|187:N=CA=C (PRO)
     104.617     120.100      15.483       2.100       7.373    B|186:CA=C=O (HIS)
     113.458     128.400      14.942       2.100       7.115    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
     128.816     119.300      -9.516       1.500      -6.344    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     102.765     111.500       8.735       1.400       6.240    A|187:CA=N=CD (PRO)
      94.228     111.000      16.772       2.700       6.212    A|186:N=CA=C (HIS)
      94.970     111.000      16.030       2.700       5.937    B|222:N=CA=C (PHE)
      98.484     111.700      13.216       2.300       5.746    A|283:CD=CE=NZ (LYS)
      97.357     112.100      14.743       2.600       5.670    A|90:N=CA=C (PRO)
      95.785     111.000      15.215       2.700       5.635    A|242:N=CA=C (THR)
     129.210     114.200     -15.010       2.700      -5.559    A|89:CB=CG=CD (GLU)
     103.946     111.700       7.754       1.400       5.538    B|90:CA=N=CD (PRO)
      96.058     111.000      14.942       2.700       5.534    B|155:N=CA=C (TRP)
      97.775     112.100      14.325       2.600       5.510    A|187:N=CA=C (PRO)
      97.210     103.800       6.590       1.200       5.491    A|187:CG=CD=N (PRO)
     135.315     121.700     -13.615       2.500      -5.446    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     110.758     121.100      10.342       1.900       5.443    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
      96.360     111.000      14.640       2.700       5.422    B|204:N=CA=C (ILE)
      96.397     111.000      14.603       2.700       5.409    A|204:N=CA=C (ILE)
     135.194     121.700     -13.494       2.500      -5.398    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     102.226     117.100      14.874       2.800       5.312    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
      99.813     110.400      10.587       2.000       5.294    B|208:N=CA=CB (LEU)
     123.873     111.700     -12.173       2.300      -5.293    B|22:CD=CE=NZ (LYS)
     134.802     121.700     -13.102       2.500      -5.241    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     102.651     117.100      14.449       2.800       5.160    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     134.487     121.700     -12.787       2.500      -5.115    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     131.241     117.100     -14.141       2.800      -5.050    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     101.523     110.600       9.077       1.800       5.043    B|94:N=CA=CB (GLU)
     124.573     111.000     -13.573       2.700      -5.027    B|86:N=CA=C (ASP)
     134.204     121.700     -12.504       2.500      -5.001    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     109.786     120.100      10.314       2.100       4.911    B|86:CA=C=O (ASP)
     133.730     121.700     -12.030       2.500      -4.812    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     133.672     121.700     -11.972       2.500      -4.789    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     133.640     121.700     -11.940       2.500      -4.776    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     133.558     121.700     -11.858       2.500      -4.743    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     133.443     121.700     -11.743       2.500      -4.697    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     133.339     121.700     -11.639       2.500      -4.655    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     115.371     122.700       7.329       1.600       4.580    A|187:O(PRO)=A|187:C(PRO)=A|188:N(VAL)
     102.389     110.600       8.211       1.800       4.562    A|186:N=CA=CB (HIS)
     102.397     110.600       8.203       1.800       4.557    B|205:N=CA=CB (GLN)
      97.656     102.600       4.944       1.100       4.494    B|19:N=CA=CB (PRO)
     125.184     116.200      -8.984       2.000      -4.492    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     125.967     119.300      -6.667       1.500      -4.444    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     102.636     110.600       7.964       1.800       4.424    A|218:N=CA=CB (GLU)
     102.659     110.600       7.941       1.800       4.412    B|121:N=CA=CB (GLN)
     105.549     111.700       6.151       1.400       4.393    B|11:CA=N=CD (PRO)
     125.852     119.300      -6.552       1.500      -4.368    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     105.618     111.700       6.082       1.400       4.344    B|10:CA=N=CD (PRO)
     105.651     111.700       6.049       1.400       4.321    A|87:CA=N=CD (PRO)
     105.722     111.700       5.978       1.400       4.270    A|11:CA=N=CD (PRO)
     102.032     111.400       9.368       2.200       4.258    B|204:CG1=CB=CG2 (ILE)
     132.342     121.700     -10.642       2.500      -4.257    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     102.942     110.600       7.658       1.800       4.254    A|205:N=CA=CB (GLN)
     132.324     121.700     -10.624       2.500      -4.250    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
      90.376     106.500      16.124       3.900       4.134    A|38:CB=CG=CD (PRO)
      99.903     111.000      11.097       2.700       4.110    A|217:N=CA=C (GLU)
     128.642     120.100      -8.542       2.100      -4.068    A|215:CA=C=O (LEU)
     104.503     113.400       8.897       2.200       4.044    A|86:CA=CB=CG (ASP)
     103.324     114.200      10.876       2.700       4.028    A|13:CB=CG=CD (GLU)
     131.742     121.700     -10.042       2.500      -4.017    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     125.039     114.200     -10.839       2.700      -4.014    B|89:CB=CG=CD (GLU)
     131.666     121.700      -9.966       2.500      -3.986    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     131.620     121.700      -9.920       2.500      -3.968    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     131.591     121.700      -9.891       2.500      -3.956    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     100.350     111.000      10.650       2.700       3.945    A|86:N=CA=C (ASP)
     118.262     110.400      -7.862       2.000      -3.931    B|89:CB=CA=C (GLU)
      96.379     105.400       9.021       2.300       3.922    A|187:CB=CG=CD (PRO)
     121.983     113.400      -8.583       2.200      -3.902    A|234:CA=CB=CG (LYS)
     131.437     121.700      -9.737       2.500      -3.895    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     106.228     117.100      10.872       2.800       3.883    A|100:CA(PRO)=A|100:C(PRO)=A|101:N(PRO)
     131.396     121.700      -9.696       2.500      -3.878    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     102.911     111.400       8.489       2.200       3.859    A|204:CG1=CB=CG2 (ILE)
     117.091     111.700      -5.391       1.400      -3.851    A|38:CA=N=CD (PRO)
     102.705     110.400       7.695       2.000       3.847    A|220:CB=CA=C (MET)
     128.409     121.100      -7.309       1.900      -3.847    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     117.517     111.000      -6.517       1.700      -3.834    B|104:CB=CG=CD1 (LEU)
     100.698     111.000      10.302       2.700       3.816    B|93:N=CA=C (LEU)
     131.193     121.700      -9.493       2.500      -3.797    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     136.294     128.400      -7.894       2.100      -3.759    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
     131.066     121.700      -9.366       2.500      -3.746    B|17:C(GLY)=B|18:N(VAL)=B|18:CA(VAL)
     112.248     120.100       7.852       2.100       3.739    B|203:CA=C=O (GLU)
     103.307     111.500       8.193       2.200       3.724    B|270:N=CA=CB (VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.435      90.000      87.565      20.000       4.378    A|81:CA=CB=CG=CD1 (PHE)
       6.326      90.000      83.674      20.000       4.184    B|81:CA=CB=CG=CD1 (PHE)
       7.221      90.000      82.779      20.000       4.139    B|53:CA=CB=CG=CD1 (TRP)
       7.659      90.000      82.341      20.000       4.117    A|53:CA=CB=CG=CD1 (TRP)
      -0.063     -60.000     -59.937      15.000      -3.996    B|31:CA=CB=CG=CD2 (LEU)
    -119.932     -60.000      59.932      15.000       3.995    A|184:N=CA=CB=CG (ARG)
     120.275     180.000      59.725      15.000       3.982    B|94:CA=CB=CG=CD (GLU)
     120.525     180.000      59.475      15.000       3.965    A|283:CG=CD=CE=NZ (LYS)
    -119.314     -60.000      59.314      15.000       3.954    A|58:CA=CB=CG=CD2 (LEU)
     119.209      60.000     -59.209      15.000      -3.947    B|154:N=CA=CB=CG2 (THR)
      -1.046     -60.000     -58.954      15.000      -3.930    B|230:CG=CD=CE=NZ (LYS)
     122.461     180.000      57.539      15.000       3.836    B|260:CA=CB=CG=SD (MET)
    -122.558    -180.000     -57.442      15.000      -3.829    A|181:N=CA=CB=CG (GLU)
      13.921      90.000      76.079      20.000       3.804    A|139:CA=CB=CG=CD1 (TYR)
     122.998     180.000      57.002      15.000       3.800    B|122:CG=CD=CE=NZ (LYS)
     123.056     180.000      56.944      15.000       3.796    B|57:N=CA=CB=CG2 (ILE)
     123.220     180.000      56.780      15.000       3.785    B|217:N=CA=CB=CG (GLU)
     123.262     180.000      56.738      15.000       3.783    B|217:CA=CB=CG=CD (GLU)
    -116.690     -60.000      56.690      15.000       3.779    B|31:N=CA=CB=CG (LEU)
      14.593      90.000      75.407      20.000       3.770    B|139:CA=CB=CG=CD1 (TYR)
    -123.975    -180.000     -56.025      15.000      -3.735    A|234:CA=CB=CG=CD (LYS)
    -115.290     -60.000      55.290      15.000       3.686    B|209:N=CA=CB=CG (GLU)
    -115.215     -60.000      55.215      15.000       3.681    B|260:CB=CG=SD=CE (MET)
    -162.818     -90.000      72.818      20.000       3.641    A|186:CA=CB=CG=ND1 (HIS)
    -125.876    -180.000     -54.124      15.000      -3.608    A|106:CA=CB=CG=CD (LYS)
    -126.178    -180.000     -53.822      15.000      -3.588    B|184:CB=CG=CD=NE (ARG)
    -113.044     -60.000      53.044      15.000       3.536    A|209:N=CA=CB=CG (GLU)
     126.984     180.000      53.016      15.000       3.534    B|234:CG=CD=CE=NZ (LYS)
    -112.748     -60.000      52.748      15.000       3.517    B|13:CA=CB=CG=CD (GLU)
    -127.585    -180.000     -52.415      15.000      -3.494    A|12:N=CA=CB=CG (LEU)
     127.641     180.000      52.359      15.000       3.491    A|111:CA=CB=CG=CD2 (LEU)
    -127.706    -180.000     -52.294      15.000      -3.486    B|58:CA=CB=CG=CD2 (LEU)
     127.910     180.000      52.090      15.000       3.473    B|111:CA=CB=CG=CD2 (LEU)
     112.023      60.000     -52.023      15.000      -3.468    B|89:N=CA=CB=CG (GLU)
    -128.070    -180.000     -51.930      15.000      -3.462    A|182:CA=CB=CG=CD2 (LEU)
     128.345     180.000      51.655      15.000       3.444    A|94:CA=CB=CG=CD (GLU)
     128.817     180.000      51.183      15.000       3.412    A|223:CB=CG=SD=CE (MET)
     128.995     180.000      51.005      15.000       3.400    A|204:N=CA=CB=CG2 (ILE)
     129.567     180.000      50.433      15.000       3.362    A|89:CA=CB=CG=CD (GLU)
    -129.669    -180.000     -50.331      15.000      -3.355    A|287:N=CA=CB=SG (CYS)
    -129.872    -180.000     -50.128      15.000      -3.342    A|289:N=CA=CB=CG (LEU)
    -129.989    -180.000     -50.011      15.000      -3.334    B|287:N=CA=CB=SG (CYS)
    -109.798     -60.000      49.798      15.000       3.320    B|186:N=CA=CB=CG (HIS)
    -130.215    -180.000     -49.785      15.000      -3.319    B|182:CA=CB=CG=CD2 (LEU)
     130.305     180.000      49.695      15.000       3.313    B|147:CA=CB=CG=CD (LYS)
    -130.600    -180.000     -49.400      15.000      -3.293    A|184:CB=CG=CD=NE (ARG)
    -130.715    -180.000     -49.285      15.000      -3.286    A|275:CA=CB=CG=CD (ARG)
    -109.177     -60.000      49.177      15.000       3.278    B|9:N=CA=CB=CG (ARG)
     109.134      60.000     -49.134      15.000      -3.276    A|209:CA=CB=CG=CD (GLU)
     109.066      60.000     -49.066      15.000      -3.271    B|209:CA=CB=CG=CD (GLU)
     108.964      60.000     -48.964      15.000      -3.264    A|147:CA=CB=CG=CD (LYS)
    -108.881     -60.000      48.881      15.000       3.259    A|206:CB=CG=CD=CE (LYS)
    -131.302    -180.000     -48.698      15.000      -3.247    A|60:N=CA=CB=CG (MET)
    -108.585     -60.000      48.585      15.000       3.239    B|178:N=CA=CB=CG (GLU)
    -108.471     -60.000      48.471      15.000       3.231    B|41:CA=CB=CG=CD2 (LEU)
    -131.579    -180.000     -48.421      15.000      -3.228    B|289:N=CA=CB=CG (LEU)
    -108.356     -60.000      48.356      15.000       3.224    B|206:CB=CG=CD=CE (LYS)
    -131.664    -180.000     -48.336      15.000      -3.222    B|242:N=CA=CB=CG2 (THR)
    -131.717    -180.000     -48.283      15.000      -3.219    B|60:N=CA=CB=CG (MET)
    -107.924     -60.000      47.924      15.000       3.195    A|41:CA=CB=CG=CD2 (LEU)
     132.185     180.000      47.815      15.000       3.188    A|289:CA=CB=CG=CD2 (LEU)
    -132.393    -180.000     -47.607      15.000      -3.174    B|260:N=CA=CB=CG (MET)
    -107.168     -60.000      47.168      15.000       3.145    B|181:CA=CB=CG=CD (GLU)
     134.234     180.000      45.766      15.000       3.051    A|266:N=CA=CB=CG2 (THR)
     134.288     180.000      45.712      15.000       3.047    B|289:CA=CB=CG=CD2 (LEU)
    -134.600    -180.000     -45.400      15.000      -3.027    A|151:N=CA=CB=CG (GLU)
    -105.284     -60.000      45.284      15.000       3.019    A|93:CA=CB=CG=CD2 (LEU)
    -134.923    -180.000     -45.077      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
       0.438       0.020      21.893    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.198       0.020       9.912    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.197       0.020       9.836    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.187       0.020       9.329    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.175       0.020       8.740    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.133       0.020       6.674    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.122       0.020       6.088    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.104       0.020       5.199    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.094       0.020       4.706    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.094       0.020       4.687    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.093       0.020       4.635    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.089       0.020       4.465    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.084       0.020       4.214    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.084       0.020       4.179    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.078       0.020       3.908    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.078       0.020       3.886    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.072       0.020       3.621    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.072       0.020       3.617    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.071       0.020       3.557    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.069       0.020       3.455    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.066       0.020       3.290    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.065       0.020       3.249    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.061       0.020       3.063    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.661       3.670       3.009       0.200      15.047    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.802       3.670       2.868       0.200      14.342    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.267       3.840       2.573       0.200      12.866    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.950       3.520       2.570       0.200      12.849    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.993       3.520       2.527       0.200      12.634    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.983       3.440       2.457       0.200      12.283    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.319       3.670       2.351       0.200      11.757    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.559       3.840       2.281       0.200      11.403    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.555       2.820       2.265       0.200      11.323    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.325       3.520       2.195       0.200      10.974    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.614       3.670       2.056       0.200      10.279    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.446       3.440       1.994       0.200       9.971    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.699       3.670       1.971       0.200       9.854    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.599       3.470       1.871       0.200       9.356    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.697       3.520       1.823       0.200       9.113    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.625       3.440       1.815       0.200       9.076    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.642       3.440       1.798       0.200       8.988    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.649       3.440       1.791       0.200       8.954    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.565       3.350       1.785       0.200       8.925    B|13:CD(GLU)=B|22:NZ(LYS)
       1.667       3.440       1.773       0.200       8.867    B|13:OE2(GLU)=B|22:CE(LYS)
       1.723       3.440       1.717       0.200       8.585    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.791       3.440       1.649       0.200       8.244    A|13:OE1(GLU)=A|22:CE(LYS)
       2.026       3.670       1.644       0.200       8.220    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.922       3.550       1.628       0.200       8.141    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.945       3.570       1.625       0.200       8.124    B|18:CA(VAL)=B|19:CD(PRO)
       2.235       3.840       1.605       0.200       8.026    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.108       3.700       1.592       0.200       7.962    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.985       3.550       1.565       0.200       7.823    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.717       3.270       1.553       0.200       7.763    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.341       3.840       1.499       0.200       7.494    B|89:CG(GLU)=B|90:CD(PRO)
       1.560       3.040       1.480       0.200       7.398    A|86:O(ASP)=A|87:O(PRO)
       2.068       3.540       1.472       0.200       7.359    A|204:CG2(ILE)=A|205:N(GLN)
       2.243       3.700       1.457       0.200       7.283    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.415       3.870       1.455       0.200       7.277    B|18:CA(VAL)=B|19:CG(PRO)
       1.908       3.350       1.442       0.200       7.212    A|13:CD(GLU)=A|22:NZ(LYS)
       2.079       3.520       1.441       0.200       7.207    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.601       3.040       1.439       0.200       7.193    B|203:O(GLU)=B|204:O(ILE)
       2.017       3.440       1.423       0.200       7.113    A|13:OE1(GLU)=A|22:CD(LYS)
       2.439       3.860       1.421       0.200       7.104    A|215:CD2(LEU)=A|220:CG(MET)
       1.719       3.120       1.401       0.200       7.007    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.173       3.540       1.367       0.200       6.833    B|204:CG2(ILE)=B|205:N(GLN)
       1.712       3.040       1.328       0.200       6.640    A|203:O(GLU)=A|204:O(ILE)
       2.114       3.440       1.326       0.200       6.631    A|214:O(SER)=A|216:CD(PRO)
       2.041       3.350       1.309       0.200       6.543    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.546       3.840       1.294       0.200       6.472    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.774       3.040       1.266       0.200       6.331    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.084       3.350       1.266       0.200       6.328    A|279:CG(ASP)=A|283:NZ(LYS)
       2.406       3.670       1.264       0.200       6.320    B|13:CD(GLU)=B|22:CE(LYS)
       2.560       3.820       1.260       0.200       6.302    A|215:CD2(LEU)=A|220:SD(MET)
       2.271       3.520       1.249       0.200       6.244    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.804       3.040       1.236       0.200       6.180    B|219:O(THR)=B|222:O(PHE)
       2.218       3.440       1.222       0.200       6.112    B|7:O(THR)=B|11:CD(PRO)
       1.823       3.040       1.217       0.200       6.084    A|241:O(THR)=A|242:O(THR)
       2.670       3.880       1.210       0.200       6.048    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.631       3.840       1.209       0.200       6.047    B|13:CG(GLU)=B|22:CE(LYS)
       1.618       2.820       1.202       0.200       6.012    A|13:OE2(GLU)=A|22:NZ(LYS)
       2.638       3.840       1.202       0.200       6.008    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.001       3.200       1.199       0.200       5.995    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.874       3.040       1.166       0.200       5.828    B|216:O(PRO)=B|218:O(GLU)
       2.366       3.520       1.154       0.200       5.769    A|217:CG(GLU)=A|218:N(GLU)
       1.892       3.040       1.148       0.200       5.741    B|92:O(GLY)=B|93:O(LEU)
       1.896       3.040       1.144       0.200       5.718    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.719       3.860       1.141       0.200       5.706    B|18:CG1(VAL)=B|19:CG(PRO)
       1.601       2.740       1.139       0.200       5.696    B|14:OH(TYR)=B|166:OE2(GLU)
       2.437       3.570       1.133       0.200       5.667    B|89:CA(GLU)=B|90:CD(PRO)
       2.317       3.440       1.123       0.200       5.615    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.231       3.350       1.119       0.200       5.594    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.406       3.520       1.114       0.200       5.572    A|187:CD(PRO)=A|188:N(VAL)
       2.728       3.840       1.112       0.200       5.558    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.643       2.740       1.097       0.200       5.484    A|14:OH(TYR)=A|166:OE2(GLU)
       2.109       3.190       1.081       0.200       5.404    B|215:O(LEU)=B|216:CD(PRO)
       2.112       3.190       1.078       0.200       5.392    B|186:O(HIS)=B|187:CD(PRO)
       2.769       3.840       1.071       0.200       5.354    A|10:CD(PRO)=A|11:CD(PRO)
       2.461       3.520       1.059       0.200       5.297    B|13:CG(GLU)=B|22:NZ(LYS)
       1.772       2.820       1.048       0.200       5.238    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.329       3.370       1.041       0.200       5.206    A|187:C=CD (PRO)
       2.801       3.840       1.039       0.200       5.196    B|89:CB(GLU)=B|90:CD(PRO)
       2.341       3.370       1.029       0.200       5.147    B|187:C=CD (PRO)
       2.646       3.670       1.024       0.200       5.122    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.248       3.270       1.022       0.200       5.108    B|203:C(GLU)=B|204:O(ILE)
       2.441       3.460       1.019       0.200       5.095    A|57:O=CG2 (ILE)
       2.851       3.860       1.009       0.200       5.047    A|187:CD(PRO)=A|188:CG2(VAL)
       2.512       3.520       1.008       0.200       5.041    A|9:N(ARG)=A|10:CD(PRO)
       2.189       3.190       1.001       0.200       5.003    B|89:O(GLU)=B|90:CD(PRO)
       2.841       3.840       0.999       0.200       4.997    B|13:CG(GLU)=B|22:CD(LYS)
       2.521       3.520       0.999       0.200       4.993    B|18:N(VAL)=B|19:CD(PRO)
       2.673       3.670       0.997       0.200       4.984    A|13:CD(GLU)=A|22:CE(LYS)
       2.445       3.440       0.995       0.200       4.974    B|207:O(ILE)=B|210:CB(PHE)
       2.879       3.870       0.991       0.200       4.955    B|7:CB(THR)=B|10:CG(PRO)
       2.540       3.520       0.980       0.200       4.900    B|184:CG=NH1 (ARG)
       1.841       2.820       0.979       0.200       4.897    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.542       3.520       0.978       0.200       4.891    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.065       3.040       0.975       0.200       4.876    B|29:O(GLY)=B|30:O(PRO)
       2.465       3.440       0.975       0.200       4.873    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.506       3.470       0.964       0.200       4.819    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.869       2.820       0.951       0.200       4.754    A|87:O(PRO)=A|89:N(GLU)
       2.320       3.270       0.950       0.200       4.749    A|203:C(GLU)=A|204:O(ILE)
       2.098       3.040       0.942       0.200       4.711    B|182:O(LEU)=B|185:O(THR)
       2.334       3.270       0.936       0.200       4.678    A|85:O(ASN)=A|86:CG(ASP)
       2.932       3.860       0.928       0.200       4.641    A|201:CG(LYS)=A|220:CE(MET)
 

  Have      0 atom centres with inverted chirality and 
            7 atom centres with approaching-planar chirality
 
    CHIRAL (gelly) improper torsions for chirality around 1st atom listed
          Model  Standard    Delta     Sigma     Delta/
          Value     Value                        Sigma   Type   Occ.      B
        -------  --------    ------    ------    ------  ----   -----   ------

    1   -12.639   -25.000   -12.361     3.000    -4.120  (half harmonic - active)
                                             B|86:CA     ASP     1.00    54.64
                                              B|86:N     ASP     1.00    53.78
                                             B|86:CB     ASP     1.00    56.78
                                              B|86:C     ASP     1.00    62.82
  
 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)
             5.24                B|178:O (GLU)        
             5.23                B|178:CB (GLU)       
             5.14                B|272:O (GLN)        
             5.09                A|272:O (GLN)        
             4.71                A|99:OG1 (THR)       
             4.51                B|99:OG1 (THR)       
             4.43                A|183:OG (SER)       
             4.09                B|252:CD1 (ILE)      
             4.07                A|183:CB (SER)       
             4.05                B|207:C (ILE)        
             4.04                B|18:O (VAL)         
             4.00                B|207:CG1 (ILE)      
             3.91                A|156:N (ASP)        
             3.90                B|156:N (ASP)        
             3.81                A|252:CD1 (ILE)      
             3.76                A|18:O (VAL)         
             3.67                B|92:CA (GLY)        
             3.60                A|92:CA (GLY)        
             3.37                B|207:N (ILE)        
             3.36                A|92:O (GLY)         
             3.34                B|92:O (GLY)         
             3.34                B|283:CE (LYS)       
             3.32                A|151:OE1 (GLU)      
             3.30                A|18:CA (VAL)        
             3.27                B|207:CD1 (ILE)      
             3.27                A|183:CA (SER)       
             3.24                B|104:CG (LEU)       
             3.23                A|104:CG (LEU)       
             3.20                B|151:OE1 (GLU)      
             3.20                A|283:CE (LYS)       
             3.19                A|18:C (VAL)         
             3.18                B|207:CB (ILE)       
             3.11                B|18:CA (VAL)        
 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
            98.95                B|35:CG (GLN)        
            98.95                A|35:CG (GLN)        
            96.65                B|23:OH (TYR)        
            96.65                A|23:OH (TYR)        
            94.90                A|154:CG2 (THR)      
            94.90                B|154:CG2 (THR)      
            93.62                A|154:OG1 (THR)      
            93.62                B|154:OG1 (THR)      
            91.54                B|177:NE2 (GLN)      
            91.54                A|177:NE2 (GLN)      
            91.18                B|26:OE2 (GLU)       
            91.18                A|26:OE2 (GLU)       
            90.61                B|177:OE1 (GLN)      
            90.61                A|177:OE1 (GLN)      
            88.17                B|104:CD2 (LEU)      
            88.17                A|104:CD2 (LEU)      
            88.07                B|35:OE1 (GLN)       
            88.07                A|35:OE1 (GLN)       
            86.99                B|234:CG (LYS)       
            86.99                A|234:CG (LYS)       
            86.97                B|260:CG (MET)       
            86.97                A|260:CG (MET)       
            86.22                B|283:NZ (LYS)       
            86.22                A|283:NZ (LYS)       
            85.96                A|181:OE1 (GLU)      
            85.96                B|181:OE1 (GLU)      
            85.59                B|104:CD1 (LEU)      
            85.59                A|104:CD1 (LEU)      
            84.91                B|22:CG (LYS)        
            84.91                A|22:CG (LYS)        
            84.34                A|63:OE1 (GLN)       
            84.34                B|63:OE1 (GLN)       
            83.41                A|260:CE (MET)       
            83.41                B|260:CE (MET)       
            83.12                B|234:CD (LYS)       
            83.12                A|234:CD (LYS)       
            82.30                B|181:CD (GLU)       
            82.30                A|181:CD (GLU)       
            80.90                A|7:O (THR)          
            79.24                B|22:CE (LYS)        
            79.24                A|22:CE (LYS)        
            77.41                B|207:O (ILE)        
            77.12                B|26:OE1 (GLU)       
            77.12                A|26:OE1 (GLU)       
            75.32                A|35:NE2 (GLN)       
            75.32                B|35:NE2 (GLN)       
            73.87                A|234:NZ (LYS)       
            73.87                B|234:NZ (LYS)       
            67.40                B|63:NE2 (GLN)       
            67.40                A|63:NE2 (GLN)       
            66.56                B|178:OE1 (GLU)      
            66.46                B|178:OE2 (GLU)      
            65.26                A|234:CE (LYS)       
            65.26                B|234:CE (LYS)       
            63.29                B|178:CD (GLU)       
            63.07                A|183:O (SER)        
            62.37                B|156:OD1 (ASP)      
            62.37                A|156:OD1 (ASP)      
            61.67                A|7:CA (THR)         
            61.37                A|7:C (THR)          
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.808
       116.9     A|90:CG(PRO)        
       116.6     B|90:CD(PRO)        
       104.5     A|89:CD(GLU)        
       101.6     A|38:CB(PRO)        
        92.7     B|90:N(PRO)         
        86.7     B|9:NH2(ARG)        
        84.0     A|89:OE2(GLU)       
        79.1     A|90:CB(PRO)        
        77.4     B|89:C(GLU)         
        75.4     A|89:CG(GLU)        
        69.8     A|90:CD(PRO)        
        66.8     A|87:CG(PRO)        
        65.2     B|187:N(PRO)        
        59.9     B|9:CZ(ARG)         
        59.3     B|187:CD(PRO)       
        58.0     B|186:C(HIS)        
        52.8     A|38:CG(PRO)        
        50.6     B|19:CD(PRO)        
        45.3     A|89:OE1(GLU)       
        43.4     B|89:CA(GLU)        
        42.4     B|22:NZ(LYS)        
        41.1     B|90:CA(PRO)        
        40.9     B|89:O(GLU)         
        40.7     A|90:CA(PRO)        
        39.2     B|9:NH1(ARG)        
        38.4     B|13:OE2(GLU)       
        37.1     B|215:C(LEU)        
        36.4     A|38:CA(PRO)        
        34.8     B|18:CA(VAL)        
        33.5     B|187:CA(PRO)       
        32.1     B|215:O(LEU)        
        30.1     A|90:N(PRO)         
        29.9     A|87:CD(PRO)        
        29.5     B|19:CG(PRO)        
        29.4     A|187:CD(PRO)       
        28.9     B|22:CE(LYS)        
        28.9     A|86:CG(ASP)        
        27.4     B|215:CA(LEU)       
        26.4     B|216:N(PRO)        
        26.3     B|19:N(PRO)         
        26.0     A|13:OE1(GLU)       
        25.1     A|87:O(PRO)         
        23.7     A|10:CD(PRO)        
        23.5     B|186:O(HIS)        
        23.4     B|13:CD(GLU)        
        23.2     B|186:CA(HIS)       
        22.3     A|87:N(PRO)         
        22.2     A|38:CD(PRO)        
        21.9     A|89:CB(GLU)        
        21.1     A|86:OD1(ASP)       
        21.1     B|18:C(VAL)         
        20.3     B|19:CA(PRO)        
        19.9     A|90:C(PRO)         
        19.3     A|86:CA(ASP)        
        19.2     A|22:NZ(LYS)        
        19.1     A|186:O(HIS)        
        18.4     A|216:CD(PRO)       
        18.4     A|186:CA(HIS)       
        18.3     A|204:O(ILE)        
        18.3     A|187:CA(PRO)       
        18.3     A|215:CD2(LEU)      
        18.3     B|218:O(GLU)        
        18.3     B|204:O(ILE)        
        18.0     A|86:O(ASP)         
        17.7     B|216:CD(PRO)       
        17.5     A|205:N(GLN)        
        17.4     B|222:O(PHE)        
        17.3     A|13:CD(GLU)        
        17.0     B|13:CG(GLU)        
        16.9     A|22:CE(LYS)        
        16.9     A|86:C(ASP)         
        16.7     A|204:CG2(ILE)      
        16.4     A|11:CD(PRO)        
        16.4     A|242:O(THR)        
        16.0     A|187:N(PRO)        
        15.8     B|205:N(GLN)        
        15.8     A|283:NZ(LYS)       
        15.4     A|217:O(GLU)        
        15.3     B|10:CD(PRO)        
        15.3     B|93:O(LEU)         
        15.2     A|186:C(HIS)        
        15.2     B|89:CG(GLU)        
        15.0     B|9:NE(ARG)         
        14.7     A|186:N(HIS)        
        14.6     A|187:C(PRO)        
        14.2     B|203:O(GLU)        
        14.1     A|215:C(LEU)        
        14.1     A|220:CG(MET)       
        14.1     A|187:CG(PRO)       
        13.9     B|9:CA(ARG)         
        13.9     B|11:CD(PRO)        
        13.7     A|87:CB(PRO)        
        13.6     A|204:C(ILE)        
        13.4     B|86:C(ASP)         
        13.3     B|185:C(THR)        
        13.3     A|86:CB(ASP)        
        13.2     B|204:C(ILE)        
        13.0     A|10:CG(PRO)        
        12.9     B|22:CD(LYS)        
        12.6     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)
