 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0171       0.875      7217.51       1.530
     ANGL bond angles (degs)        6406       2.000        2.12       1.322     22376.92       3.493
     TORS split-harmonic tors       1049       0.000       24.14       1.543         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.14                  3397.50       3.239
     TRIG.onal planes (angs)         110       2.000      0.0130       0.652        93.38       0.849
     PLAN general plane (angs)       666       5.000      0.0341       1.704      9672.34      14.523
     BCORrelations (angs*2)         4718      20.000       1.832       0.313      9223.74       1.955
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5439       4.000                             68925.97
     CHIRAL (gelly semiharmon)       584       5.000                               155.76
     SIM similarity restraint for NCS and/or TARGET                              10524.59
     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                           7.82 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        13 bond lengths. Worst is    13.5 sigs     1.28 Angs B|90:CD=N (PRO)
 WARNING:        51 bond angles.  Worst is    25.7 sigs    74.35 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         9 planes.       Worst is    22.2 sigs     0.44 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        96 idealD contacts. Worst    15.2 sigs     0.64 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0171         2.115  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.285       1.474       0.189       0.014      13.522    B|90:CD=N (PRO)
       1.942       1.506      -0.436       0.039     -11.179    A|90:CB=CG (PRO)
       1.938       1.495      -0.443       0.050      -8.868    A|38:CB=CG (PRO)
       1.664       1.524      -0.140       0.020      -7.012    A|187:CA=C (PRO)
       1.716       1.502      -0.214       0.033      -6.482    A|87:CG=CD (PRO)
       1.483       1.336      -0.147       0.023      -6.370    A|185:C(THR)=A|186:N(HIS)
       1.675       1.512      -0.163       0.027      -6.038    A|187:CG=CD (PRO)
       1.371       1.525       0.154       0.026       5.928    A|86:CA=C (ASP)
       1.352       1.512       0.160       0.027       5.924    B|19:CG=CD (PRO)
       1.215       1.495       0.280       0.050       5.592    B|90:CB=CG (PRO)
       1.598       1.515      -0.083       0.015      -5.519    A|89:CG=CD (GLU)
       1.563       1.459      -0.104       0.020      -5.177    B|215:N=CA (LEU)
       1.435       1.338      -0.097       0.019      -5.131    B|186:C(HIS)=B|187:N(PRO)
       1.649       1.525      -0.124       0.026      -4.755    B|9:CA=C (ARG)
       1.260       1.495       0.235       0.050       4.707    B|216:CB=CG (PRO)
       1.656       1.502      -0.154       0.033      -4.653    B|187:CG=CD (PRO)
       1.617       1.524      -0.093       0.020      -4.645    B|187:CA=C (PRO)
       1.408       1.525       0.117       0.026       4.506    A|186:CA=C (HIS)
       1.145       1.229       0.084       0.019       4.446    A|86:C=O (ASP)
       1.312       1.229      -0.083       0.019      -4.388    A|215:C=O (LEU)
       1.419       1.338      -0.081       0.019      -4.253    A|10:C(PRO)=A|11:N(PRO)
       1.419       1.338      -0.081       0.019      -4.250    B|9:C(ARG)=B|10:N(PRO)
       1.642       1.502      -0.140       0.033      -4.244    B|90:CG=CD (PRO)
       1.433       1.336      -0.097       0.023      -4.228    B|8:C(SER)=B|9:N(ARG)
       1.309       1.229      -0.080       0.019      -4.195    B|186:C=O (HIS)
       1.379       1.326      -0.053       0.013      -4.045    B|9:CZ=NH2 (ARG)
       1.414       1.338      -0.076       0.019      -3.977    A|215:C(LEU)=A|216:N(PRO)
       1.622       1.535      -0.087       0.022      -3.935    B|9:CA=CB (ARG)
       1.412       1.338      -0.074       0.019      -3.890    B|10:C(PRO)=B|11:N(PRO)
       1.424       1.525       0.101       0.026       3.866    A|203:CA=C (GLU)
       1.616       1.512      -0.104       0.027      -3.864    A|90:CG=CD (PRO)
       1.425       1.525       0.100       0.026       3.834    B|203:CA=C (GLU)
       1.581       1.486      -0.095       0.025      -3.811    B|22:CE=NZ (LYS)
       1.533       1.459      -0.074       0.020      -3.688    A|186:N=CA (HIS)
       1.408       1.338      -0.070       0.019      -3.677    A|18:C(VAL)=A|19:N(PRO)
       1.599       1.533      -0.066       0.018      -3.656    B|19:CA=CB (PRO)
       1.407       1.338      -0.069       0.019      -3.630    A|89:C(GLU)=A|90:N(PRO)
       1.529       1.468      -0.061       0.017      -3.603    A|90:N=CA (PRO)
       1.395       1.509       0.114       0.032       3.565    A|220:CB=CG (MET)
       1.617       1.543      -0.074       0.021      -3.501    B|18:CA=CB (VAL)
       1.523       1.474      -0.049       0.014      -3.482    A|38:CD=N (PRO)
       1.595       1.533      -0.062       0.018      -3.426    A|90:CA=CB (PRO)
       1.613       1.525      -0.088       0.026      -3.402    B|89:CA=C (GLU)
       1.638       1.506      -0.132       0.039      -3.379    A|187:CB=CG (PRO)
       1.375       1.506       0.131       0.039       3.363    B|19:CB=CG (PRO)
       1.391       1.514       0.123       0.037       3.315    B|104:CG=CD2 (LEU)
       1.428       1.474       0.046       0.014       3.252    B|19:CD=N (PRO)
       1.399       1.338      -0.061       0.019      -3.228    B|29:C(GLY)=B|30:N(PRO)
       1.399       1.338      -0.061       0.019      -3.224    A|9:C(ARG)=A|10:N(PRO)
       1.262       1.336       0.074       0.023       3.202    B|155:C(TRP)=B|156:N(ASP)
       1.429       1.474       0.045       0.014       3.202    B|187:CD=N (PRO)
       1.612       1.529      -0.083       0.026      -3.201    B|154:CA=CB (THR)
       1.588       1.524      -0.064       0.020      -3.190    B|10:CA=C (PRO)
       1.442       1.525       0.083       0.026       3.189    A|217:CA=C (GLU)
       1.408       1.336      -0.072       0.023      -3.122    A|187:C(PRO)=A|188:N(VAL)
       1.521       1.468      -0.053       0.017      -3.114    A|87:N=CA (PRO)
       1.265       1.336       0.071       0.023       3.102    A|155:C(TRP)=A|156:N(ASP)
       1.445       1.525       0.080       0.026       3.082    B|186:CA=C (HIS)
       1.445       1.525       0.080       0.026       3.070    B|13:CA=C (GLU)
       1.266       1.336       0.070       0.023       3.062    A|154:C(THR)=A|155:N(TRP)
       1.398       1.459       0.061       0.020       3.056    A|89:N=CA (GLU)
       1.519       1.459      -0.060       0.020      -3.015    B|9:N=CA (ARG)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      74.354     128.400      54.046       2.100      25.736    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      84.002     128.400      44.398       2.100      21.142    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      84.551     111.700      27.149       1.400      19.392    B|187:CA=N=CD (PRO)
      77.273     103.200      25.927       1.500      17.284    A|87:CG=CD=N (PRO)
     144.208     119.300     -24.908       1.500     -16.605    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      93.635     120.100      26.465       2.100      12.602    B|215:CA=C=O (LEU)
      94.410     111.500      17.090       1.400      12.207    B|19:CA=N=CD (PRO)
      94.892     120.600      25.708       2.200      11.685    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     103.874     128.400      24.526       2.100      11.679    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      99.046     121.100      22.054       1.900      11.607    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.028     103.800      10.772       1.200       8.976    A|187:CG=CD=N (PRO)
     143.666     121.700     -21.966       2.500      -8.786    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     147.389     127.000     -20.389       2.400      -8.496    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
      85.935     105.400      19.465       2.300       8.463    B|19:CB=CG=CD (PRO)
      88.878     111.000      22.122       2.700       8.193    B|185:N=CA=C (THR)
      91.447     112.100      20.653       2.600       7.944    A|216:N=CA=C (PRO)
      90.664     111.000      20.336       2.700       7.532    B|218:N=CA=C (GLU)
     137.007     117.100     -19.907       2.800      -7.110    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.722     119.300     -10.422       1.500      -6.948    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     138.864     121.700     -17.164       2.500      -6.866    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     116.997     120.300       3.303       0.500       6.606    B|9:NE=CZ=NH2 (ARG)
     131.892     114.200     -17.692       2.700      -6.553    A|89:CB=CG=CD (GLU)
     106.506     120.100      13.594       2.100       6.473    B|86:CA=C=O (ASP)
     106.579     120.100      13.521       2.100       6.439    A|186:CA=C=O (HIS)
     137.505     121.700     -15.805       2.500      -6.322    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     102.675     111.500       8.825       1.400       6.303    A|187:CA=N=CD (PRO)
     128.346     119.300      -9.046       1.500      -6.031    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      94.842     111.000      16.158       2.700       5.984    B|222:N=CA=C (PHE)
     100.373     117.100      16.727       2.800       5.974    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     117.390     120.300       2.910       0.500       5.820    A|72:NE=CZ=NH2 (ARG)
     136.199     121.700     -14.499       2.500      -5.800    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      97.129     112.100      14.971       2.600       5.758    A|90:N=CA=C (PRO)
      95.647     111.000      15.353       2.700       5.686    B|155:N=CA=C (TRP)
     135.755     121.700     -14.055       2.500      -5.622    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     100.720     110.600       9.880       1.800       5.489    A|186:N=CA=CB (HIS)
     135.297     121.700     -13.597       2.500      -5.439    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
      96.355     111.000      14.645       2.700       5.424    A|204:N=CA=C (ILE)
      99.556     110.400      10.844       2.000       5.422    B|208:N=CA=CB (LEU)
     101.960     117.100      15.140       2.800       5.407    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     104.163     111.700       7.537       1.400       5.384    B|90:CA=N=CD (PRO)
      96.620     111.000      14.380       2.700       5.326    A|242:N=CA=C (THR)
      96.706     111.000      14.294       2.700       5.294    B|204:N=CA=C (ILE)
      98.536     112.100      13.564       2.600       5.217    A|187:N=CA=C (PRO)
     109.280     120.100      10.820       2.100       5.152    B|186:CA=C=O (HIS)
      97.100     111.000      13.900       2.700       5.148    A|186:N=CA=C (HIS)
     104.542     111.700       7.158       1.400       5.113    B|10:CA=N=CD (PRO)
     134.441     121.700     -12.741       2.500      -5.096    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.412     121.700     -12.712       2.500      -5.085    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     104.663     111.700       7.037       1.400       5.026    B|11:CA=N=CD (PRO)
     130.641     121.100      -9.541       1.900      -5.022    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     122.808     120.300      -2.508       0.500      -5.017    B|9:NE=CZ=NH1 (ARG)
     134.142     121.700     -12.442       2.500      -4.977    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     123.119     111.700     -11.419       2.300      -4.965    B|22:CD=CE=NZ (LYS)
      97.610     111.000      13.390       2.700       4.959    A|86:N=CA=C (ASP)
     134.058     121.700     -12.358       2.500      -4.943    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     133.790     121.700     -12.090       2.500      -4.836    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     133.608     121.700     -11.908       2.500      -4.763    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     105.044     111.700       6.656       1.400       4.754    B|216:CA=N=CD (PRO)
     105.052     111.700       6.648       1.400       4.748    A|11:CA=N=CD (PRO)
     102.152     110.600       8.448       1.800       4.693    B|94:N=CA=CB (GLU)
     130.147     117.100     -13.047       2.800      -4.660    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     133.283     121.700     -11.583       2.500      -4.633    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     133.269     121.700     -11.569       2.500      -4.627    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     101.110     111.700      10.590       2.300       4.604    A|283:CD=CE=NZ (LYS)
     133.201     121.700     -11.501       2.500      -4.600    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     132.977     121.700     -11.277       2.500      -4.511    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     122.964     111.000     -11.964       2.700      -4.431    B|86:N=CA=C (ASP)
     102.645     110.600       7.955       1.800       4.420    B|205:N=CA=CB (GLN)
     100.777     112.100      11.323       2.600       4.355    B|187:N=CA=C (PRO)
     112.856     121.100       8.244       1.900       4.339    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     101.871     111.400       9.529       2.200       4.331    B|204:CG1=CB=CG2 (ILE)
     117.763     111.700      -6.063       1.400      -4.331    A|38:CA=N=CD (PRO)
     102.880     110.600       7.720       1.800       4.289    A|218:N=CA=CB (GLU)
     132.409     121.700     -10.709       2.500      -4.283    B|17:C(GLY)=B|18:N(VAL)=B|18:CA(VAL)
     102.906     110.600       7.694       1.800       4.275    B|121:N=CA=CB (GLN)
     137.371     128.400      -8.971       2.100      -4.272    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
     128.891     120.100      -8.791       2.100      -4.186    A|215:CA=C=O (LEU)
     105.387     117.100      11.713       2.800       4.183    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     119.651     128.400       8.749       2.100       4.166    B|86:C(ASP)=B|87:N(PRO)=B|87:CD(PRO)
      99.780     111.000      11.220       2.700       4.155    A|217:N=CA=C (GLU)
      90.300     106.500      16.200       3.900       4.154    B|187:CB=CG=CD (PRO)
     132.080     121.700     -10.380       2.500      -4.152    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     132.043     121.700     -10.343       2.500      -4.137    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     132.035     121.700     -10.335       2.500      -4.134    A|214:C(SER)=A|215:N(LEU)=A|215:CA(LEU)
      90.392     106.500      16.108       3.900       4.130    A|38:CB=CG=CD (PRO)
     103.197     110.600       7.403       1.800       4.113    A|205:N=CA=CB (GLN)
     131.980     121.700     -10.280       2.500      -4.112    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     131.924     121.700     -10.224       2.500      -4.090    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     131.908     121.700     -10.208       2.500      -4.083    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     131.863     121.700     -10.163       2.500      -4.065    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     109.291     103.200      -6.091       1.500      -4.061    B|90:CG=CD=N (PRO)
     103.507     111.600       8.093       2.000       4.047    B|204:CB=CA=C (ILE)
     102.582     111.400       8.818       2.200       4.008    A|204:CG1=CB=CG2 (ILE)
     100.217     111.000      10.783       2.700       3.994    B|93:N=CA=C (LEU)
     125.259     119.300      -5.959       1.500      -3.973    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     100.318     111.000      10.682       2.700       3.956    A|59:N=CA=C (ASP)
     118.291     110.400      -7.891       2.000      -3.945    B|89:CB=CA=C (GLU)
     101.020     111.600      10.580       2.700       3.919    A|242:CB=CA=C (THR)
     102.580     110.400       7.820       2.000       3.910    B|120:CB=CA=C (ASP)
      97.396     104.800       7.404       1.900       3.897    A|87:CA=CB=CG (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.423      90.000      87.577      20.000       4.379    A|81:CA=CB=CG=CD1 (PHE)
       6.470      90.000      83.530      20.000       4.177    B|81:CA=CB=CG=CD1 (PHE)
       6.908      90.000      83.092      20.000       4.155    B|53:CA=CB=CG=CD1 (TRP)
       7.174      90.000      82.826      20.000       4.141    A|53:CA=CB=CG=CD1 (TRP)
     120.318     180.000      59.682      15.000       3.979    B|94:CA=CB=CG=CD (GLU)
     119.514      60.000     -59.514      15.000      -3.968    B|154:N=CA=CB=CG2 (THR)
     119.258      60.000     -59.258      15.000      -3.951    A|283:CG=CD=CE=NZ (LYS)
       0.867      60.000      59.133      15.000       3.942    B|31:CA=CB=CG=CD2 (LEU)
    -119.105     -60.000      59.105      15.000       3.940    A|58:CA=CB=CG=CD2 (LEU)
    -118.909     -60.000      58.909      15.000       3.927    A|184:N=CA=CB=CG (ARG)
      -1.685     -60.000     -58.315      15.000      -3.888    B|230:CG=CD=CE=NZ (LYS)
    -118.077     -60.000      58.077      15.000       3.872    B|31:N=CA=CB=CG (LEU)
    -122.360    -180.000     -57.640      15.000      -3.843    A|181:N=CA=CB=CG (GLU)
     122.609     180.000      57.391      15.000       3.826    B|260:CA=CB=CG=SD (MET)
      13.921      90.000      76.079      20.000       3.804    A|139:CA=CB=CG=CD1 (TYR)
    -122.962    -180.000     -57.038      15.000      -3.803    A|234:CA=CB=CG=CD (LYS)
     123.319     180.000      56.681      15.000       3.779    B|217:N=CA=CB=CG (GLU)
      14.641      90.000      75.359      20.000       3.768    B|139:CA=CB=CG=CD1 (TYR)
    -116.444     -60.000      56.444      15.000       3.763    B|209:N=CA=CB=CG (GLU)
     123.583     180.000      56.417      15.000       3.761    B|57:N=CA=CB=CG2 (ILE)
    -116.395     -60.000      56.395      15.000       3.760    B|260:CB=CG=SD=CE (MET)
     123.693     180.000      56.307      15.000       3.754    B|122:CG=CD=CE=NZ (LYS)
    -115.550     -60.000      55.550      15.000       3.703    B|13:CA=CB=CG=CD (GLU)
     124.643     180.000      55.357      15.000       3.690    B|217:CA=CB=CG=CD (GLU)
    -163.173     -90.000      73.173      20.000       3.659    A|186:CA=CB=CG=ND1 (HIS)
    -125.566    -180.000     -54.434      15.000      -3.629    A|106:CA=CB=CG=CD (LYS)
     125.817     180.000      54.183      15.000       3.612    A|89:CA=CB=CG=CD (GLU)
    -114.044     -60.000      54.044      15.000       3.603    A|209:N=CA=CB=CG (GLU)
    -127.039    -180.000     -52.961      15.000      -3.531    B|58:CA=CB=CG=CD2 (LEU)
     127.107     180.000      52.893      15.000       3.526    A|94:CA=CB=CG=CD (GLU)
     127.114     180.000      52.886      15.000       3.526    A|111:CA=CB=CG=CD2 (LEU)
     112.631      60.000     -52.631      15.000      -3.509    B|89:N=CA=CB=CG (GLU)
    -127.632    -180.000     -52.368      15.000      -3.491    A|12:N=CA=CB=CG (LEU)
     127.891     180.000      52.109      15.000       3.474    B|234:CG=CD=CE=NZ (LYS)
     127.918     180.000      52.082      15.000       3.472    B|111:CA=CB=CG=CD2 (LEU)
    -128.191    -180.000     -51.809      15.000      -3.454    B|184:CB=CG=CD=NE (ARG)
    -111.683     -60.000      51.683      15.000       3.446    B|186:N=CA=CB=CG (HIS)
     128.652     180.000      51.348      15.000       3.423    A|204:N=CA=CB=CG2 (ILE)
     111.094      60.000     -51.094      15.000      -3.406    A|147:CA=CB=CG=CD (LYS)
    -110.340     -60.000      50.340      15.000       3.356    B|9:N=CA=CB=CG (ARG)
    -129.899    -180.000     -50.101      15.000      -3.340    A|182:CA=CB=CG=CD2 (LEU)
    -129.900    -180.000     -50.100      15.000      -3.340    B|287:N=CA=CB=SG (CYS)
    -130.118    -180.000     -49.882      15.000      -3.325    A|287:N=CA=CB=SG (CYS)
    -130.250    -180.000     -49.750      15.000      -3.317    B|182:CA=CB=CG=CD2 (LEU)
     130.261     180.000      49.739      15.000       3.316    A|223:CB=CG=SD=CE (MET)
    -130.375    -180.000     -49.625      15.000      -3.308    A|275:CA=CB=CG=CD (ARG)
    -130.706    -180.000     -49.294      15.000      -3.286    A|289:N=CA=CB=CG (LEU)
    -109.293     -60.000      49.293      15.000       3.286    B|178:N=CA=CB=CG (GLU)
     130.878     180.000      49.122      15.000       3.275    A|289:CA=CB=CG=CD2 (LEU)
     109.034      60.000     -49.034      15.000      -3.269    A|209:CA=CB=CG=CD (GLU)
    -108.707     -60.000      48.707      15.000       3.247    A|206:CB=CG=CD=CE (LYS)
     108.674      60.000     -48.674      15.000      -3.245    B|209:CA=CB=CG=CD (GLU)
    -108.618     -60.000      48.618      15.000       3.241    B|41:CA=CB=CG=CD2 (LEU)
    -131.552    -180.000     -48.448      15.000      -3.230    A|60:N=CA=CB=CG (MET)
    -131.827    -180.000     -48.173      15.000      -3.212    B|242:N=CA=CB=CG2 (THR)
    -131.836    -180.000     -48.164      15.000      -3.211    B|60:N=CA=CB=CG (MET)
    -108.077     -60.000      48.077      15.000       3.205    B|206:CB=CG=CD=CE (LYS)
    -131.942    -180.000     -48.058      15.000      -3.204    B|289:N=CA=CB=CG (LEU)
    -132.004    -180.000     -47.996      15.000      -3.200    A|184:CB=CG=CD=NE (ARG)
    -132.055    -180.000     -47.945      15.000      -3.196    B|260:N=CA=CB=CG (MET)
    -107.881     -60.000      47.881      15.000       3.192    A|41:CA=CB=CG=CD2 (LEU)
     132.151     180.000      47.849      15.000       3.190    B|147:CA=CB=CG=CD (LYS)
    -107.013     -60.000      47.013      15.000       3.134    B|181:CA=CB=CG=CD (GLU)
     134.335     180.000      45.665      15.000       3.044    A|266:N=CA=CB=CG2 (THR)
    -134.339    -180.000     -45.661      15.000      -3.044    A|151:N=CA=CB=CG (GLU)
    -134.754    -180.000     -45.246      15.000      -3.016    B|275:CA=CB=CG=CD (ARG)
    -105.196     -60.000      45.196      15.000       3.013    A|230:N=CA=CB=CG (LYS)
    -105.192     -60.000      45.192      15.000       3.013    A|93:CA=CB=CG=CD2 (LEU)
     134.944     180.000      45.056      15.000       3.004    A|234:N=CA=CB=CG (LYS)
     134.986     180.000      45.014      15.000       3.001    B|174:CA=CB=CG=CD (GLN)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.445       0.020      22.237    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.220       0.020      11.021    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.213       0.020      10.648    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.211       0.020      10.530    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.151       0.020       7.532    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.142       0.020       7.121    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.139       0.020       6.927    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.138       0.020       6.877    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.107       0.020       5.374    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.100       0.020       4.987    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.098       0.020       4.915    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.096       0.020       4.782    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.089       0.020       4.443    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.086       0.020       4.277    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.085       0.020       4.271    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.084       0.020       4.221    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.083       0.020       4.127    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.073       0.020       3.637    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.071       0.020       3.551    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.071       0.020       3.527    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.068       0.020       3.412    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.066       0.020       3.290    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.064       0.020       3.192    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.062       0.020       3.096    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.060       0.020       3.004    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
       0.638       3.670       3.032       0.200      15.158    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.828       3.670       2.842       0.200      14.210    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.204       3.840       2.636       0.200      13.179    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.838       3.440       2.602       0.200      13.009    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.948       3.520       2.572       0.200      12.862    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.247       3.670       2.423       0.200      12.115    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.115       3.520       2.405       0.200      12.025    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.454       3.840       2.386       0.200      11.932    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.449       2.820       2.371       0.200      11.854    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.213       3.520       2.307       0.200      11.533    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.559       3.670       2.111       0.200      10.557    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.648       3.670       2.022       0.200      10.109    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.475       3.470       1.995       0.200       9.974    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.381       3.350       1.969       0.200       9.846    B|13:CD(GLU)=B|22:NZ(LYS)
       1.567       3.520       1.953       0.200       9.764    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.511       3.440       1.929       0.200       9.643    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.536       3.440       1.904       0.200       9.520    B|13:OE2(GLU)=B|22:CE(LYS)
       1.592       3.440       1.848       0.200       9.238    A|13:OE1(GLU)=A|22:CE(LYS)
       1.619       3.440       1.821       0.200       9.107    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.633       3.440       1.807       0.200       9.035    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.817       3.570       1.753       0.200       8.764    B|18:CA(VAL)=B|19:CD(PRO)
       1.947       3.700       1.753       0.200       8.764    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.818       3.550       1.732       0.200       8.660    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.540       3.270       1.730       0.200       8.651    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.124       3.840       1.716       0.200       8.578    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.733       3.440       1.707       0.200       8.536    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.968       3.670       1.702       0.200       8.509    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.879       3.550       1.671       0.200       8.355    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.693       3.350       1.657       0.200       8.285    A|13:CD(GLU)=A|22:NZ(LYS)
       2.215       3.870       1.655       0.200       8.273    B|18:CA(VAL)=B|19:CG(PRO)
       1.430       3.040       1.610       0.200       8.049    A|86:O(ASP)=A|87:O(PRO)
       1.916       3.520       1.604       0.200       8.022    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.103       3.700       1.597       0.200       7.986    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.298       3.840       1.542       0.200       7.712    B|89:CG(GLU)=B|90:CD(PRO)
       1.505       3.040       1.535       0.200       7.676    B|203:O(GLU)=B|204:O(ILE)
       1.910       3.440       1.530       0.200       7.649    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.911       3.440       1.529       0.200       7.645    A|13:OE1(GLU)=A|22:CD(LYS)
       2.014       3.540       1.526       0.200       7.630    A|204:CG2(ILE)=A|205:N(GLN)
       2.363       3.860       1.497       0.200       7.486    A|215:CD2(LEU)=A|220:CG(MET)
       1.682       3.120       1.438       0.200       7.190    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.611       3.040       1.429       0.200       7.146    A|203:O(GLU)=A|204:O(ILE)
       2.113       3.540       1.427       0.200       7.136    B|204:CG2(ILE)=B|205:N(GLN)
       1.399       2.820       1.421       0.200       7.105    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.938       3.350       1.412       0.200       7.060    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.262       3.670       1.408       0.200       7.041    B|13:CD(GLU)=B|22:CE(LYS)
       1.966       3.350       1.384       0.200       6.918    A|279:CG(ASP)=A|283:NZ(LYS)
       2.160       3.520       1.360       0.200       6.800    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.487       3.840       1.353       0.200       6.766    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.099       3.440       1.341       0.200       6.705    A|214:O(SER)=A|216:CD(PRO)
       1.864       3.200       1.336       0.200       6.681    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.485       3.820       1.335       0.200       6.674    A|215:CD2(LEU)=A|220:SD(MET)
       1.710       3.040       1.330       0.200       6.649    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.539       3.840       1.301       0.200       6.503    B|13:CG(GLU)=B|22:CE(LYS)
       1.895       3.190       1.295       0.200       6.477    B|215:O(LEU)=B|216:CD(PRO)
       2.159       3.440       1.281       0.200       6.406    B|7:O(THR)=B|11:CD(PRO)
       1.760       3.040       1.280       0.200       6.402    A|241:O(THR)=A|242:O(THR)
       2.562       3.840       1.278       0.200       6.389    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.092       3.350       1.258       0.200       6.288    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.603       3.860       1.257       0.200       6.287    B|18:CG1(VAL)=B|19:CG(PRO)
       1.786       3.040       1.254       0.200       6.269    B|219:O(THR)=B|222:O(PHE)
       1.789       3.040       1.251       0.200       6.257    B|216:O(PRO)=B|218:O(GLU)
       2.643       3.880       1.237       0.200       6.186    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.811       3.040       1.229       0.200       6.147    B|92:O(GLY)=B|93:O(LEU)
       1.992       3.190       1.198       0.200       5.990    B|89:O(GLU)=B|90:CD(PRO)
       1.546       2.740       1.194       0.200       5.970    B|14:OH(TYR)=B|166:OE2(GLU)
       2.477       3.670       1.193       0.200       5.965    A|13:CD(GLU)=A|22:CE(LYS)
       2.000       3.190       1.190       0.200       5.952    B|186:O(HIS)=B|187:CD(PRO)
       2.257       3.440       1.183       0.200       5.915    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.857       3.040       1.183       0.200       5.915    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.347       3.520       1.173       0.200       5.865    A|217:CG(GLU)=A|218:N(GLU)
       2.407       3.570       1.163       0.200       5.815    B|89:CA(GLU)=B|90:CD(PRO)
       2.364       3.520       1.156       0.200       5.782    B|13:CG(GLU)=B|22:NZ(LYS)
       2.692       3.840       1.148       0.200       5.740    A|10:CD(PRO)=A|11:CD(PRO)
       1.674       2.820       1.146       0.200       5.732    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.374       3.520       1.146       0.200       5.730    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.697       3.840       1.143       0.200       5.716    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.615       2.740       1.125       0.200       5.626    A|14:OH(TYR)=A|166:OE2(GLU)
       2.749       3.870       1.121       0.200       5.605    B|18:CB(VAL)=B|19:CG(PRO)
       2.367       3.470       1.103       0.200       5.516    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.178       3.270       1.092       0.200       5.460    B|203:C(GLU)=B|204:O(ILE)
       1.732       2.820       1.088       0.200       5.438    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.433       3.520       1.087       0.200       5.433    B|18:N(VAL)=B|19:CD(PRO)
       2.587       3.670       1.083       0.200       5.416    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.767       3.840       1.073       0.200       5.363    B|89:CB(GLU)=B|90:CD(PRO)
       2.376       3.440       1.064       0.200       5.320    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.982       3.040       1.058       0.200       5.288    B|29:O(GLY)=B|30:O(PRO)
       2.314       3.370       1.056       0.200       5.279    B|187:C=CD (PRO)
       2.406       3.460       1.054       0.200       5.270    A|57:O=CG2 (ILE)
       2.469       3.520       1.051       0.200       5.256    A|9:N(ARG)=A|10:CD(PRO)
       2.799       3.840       1.041       0.200       5.205    B|13:CG(GLU)=B|22:CD(LYS)
       2.401       3.440       1.039       0.200       5.193    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       2.405       3.440       1.035       0.200       5.173    B|207:O(ILE)=B|210:CB(PHE)
       2.243       3.270       1.027       0.200       5.134    A|86:C(ASP)=A|87:O(PRO)
       2.250       3.270       1.020       0.200       5.100    A|203:C(GLU)=A|204:O(ILE)
       2.852       3.870       1.018       0.200       5.091    B|7:CB(THR)=B|10:CG(PRO)
       2.502       3.520       1.018       0.200       5.090    A|187:CD(PRO)=A|188:N(VAL)
       2.520       3.520       1.000       0.200       5.000    B|184:CG=NH1 (ARG)
       2.272       3.270       0.998       0.200       4.989    A|86:O(ASP)=A|87:C(PRO)
       2.573       3.570       0.997       0.200       4.984    A|86:CA(ASP)=A|87:CD(PRO)
       2.868       3.860       0.992       0.200       4.962    A|187:CD(PRO)=A|188:CG2(VAL)
 

  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   -11.078   -25.000   -13.922     3.000    -4.641  (half harmonic - active)
                                             B|86:CA     ASP     1.00    55.68
                                              B|86:N     ASP     1.00    53.86
                                             B|86:CB     ASP     1.00    56.39
                                              B|86:C     ASP     1.00    66.35
  
 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)
             5.29                B|178:CB (GLU)       
             5.14                B|178:O (GLU)        
             4.54                A|183:OG (SER)       
             4.39                B|18:O (VAL)         
             4.19                A|99:OG1 (THR)       
             4.17                A|18:O (VAL)         
             4.01                A|183:CB (SER)       
             3.93                B|99:OG1 (THR)       
             3.84                A|156:N (ASP)        
             3.83                B|207:CG1 (ILE)      
             3.83                B|207:C (ILE)        
             3.82                B|156:N (ASP)        
             3.75                B|104:CG (LEU)       
             3.73                B|252:CD1 (ILE)      
             3.72                A|104:CG (LEU)       
             3.68                B|92:CA (GLY)        
             3.60                A|92:CA (GLY)        
             3.43                A|92:O (GLY)         
             3.42                A|18:CA (VAL)        
             3.39                B|92:O (GLY)         
             3.36                A|252:CD1 (ILE)      
             3.35                A|18:C (VAL)         
             3.33                B|23:O (TYR)         
             3.31                B|207:CD1 (ILE)      
             3.30                B|207:CB (ILE)       
             3.27                B|207:N (ILE)        
             3.22                B|18:CA (VAL)        
             3.16                A|23:O (TYR)         
             3.09                B|272:O (GLN)        
             3.08                A|272:O (GLN)        
             3.04                B|18:C (VAL)         
             3.02                A|183:CA (SER)       
             3.01                A|243:CG2 (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
            99.05                B|35:CG (GLN)        
            99.05                A|35:CG (GLN)        
            98.24                A|23:OH (TYR)        
            98.24                B|23:OH (TYR)        
            94.97                A|154:CG2 (THR)      
            94.97                B|154:CG2 (THR)      
            93.65                B|154:OG1 (THR)      
            93.65                A|154:OG1 (THR)      
            92.09                B|177:NE2 (GLN)      
            92.09                A|177:NE2 (GLN)      
            91.55                B|26:OE2 (GLU)       
            91.55                A|26:OE2 (GLU)       
            91.07                B|177:OE1 (GLN)      
            91.07                A|177:OE1 (GLN)      
            87.95                B|35:OE1 (GLN)       
            87.95                A|35:OE1 (GLN)       
            87.86                B|104:CD2 (LEU)      
            87.86                A|104:CD2 (LEU)      
            87.55                A|181:OE1 (GLU)      
            87.55                B|181:OE1 (GLU)      
            87.07                B|234:CG (LYS)       
            87.07                A|234:CG (LYS)       
            86.90                A|260:CG (MET)       
            86.90                B|260:CG (MET)       
            86.38                A|283:NZ (LYS)       
            86.38                B|283:NZ (LYS)       
            85.61                A|104:CD1 (LEU)      
            85.61                B|104:CD1 (LEU)      
            85.51                B|63:OE1 (GLN)       
            85.51                A|63:OE1 (GLN)       
            84.75                A|260:CE (MET)       
            84.75                B|260:CE (MET)       
            84.13                B|22:CG (LYS)        
            84.13                A|22:CG (LYS)        
            83.58                B|181:CD (GLU)       
            83.58                A|181:CD (GLU)       
            83.19                B|234:CD (LYS)       
            83.19                A|234:CD (LYS)       
            81.91                A|7:O (THR)          
            78.13                B|207:O (ILE)        
            77.80                A|22:CE (LYS)        
            77.80                B|22:CE (LYS)        
            77.43                B|26:OE1 (GLU)       
            77.43                A|26:OE1 (GLU)       
            76.02                B|35:NE2 (GLN)       
            76.02                A|35:NE2 (GLN)       
            74.19                B|234:NZ (LYS)       
            74.19                A|234:NZ (LYS)       
            67.38                A|63:NE2 (GLN)       
            67.38                B|63:NE2 (GLN)       
            66.25                B|178:OE1 (GLU)      
            65.81                B|178:OE2 (GLU)      
            65.52                B|234:CE (LYS)       
            65.52                A|234:CE (LYS)       
            64.10                A|7:CA (THR)         
            63.22                B|156:OD1 (ASP)      
            63.22                A|156:OD1 (ASP)      
            63.00                A|183:O (SER)        
            62.73                A|7:C (THR)          
            62.58                B|178:CD (GLU)       
            60.54                B|151:OE1 (GLU)      
            60.54                A|151:OE1 (GLU)      
            60.02                B|181:OE2 (GLU)      
            60.02                A|181:OE2 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.117
       117.6     B|90:CD(PRO)        
       111.2     A|90:CG(PRO)        
       106.6     A|89:CD(GLU)        
       106.1     A|38:CB(PRO)        
        92.7     B|90:N(PRO)         
        89.9     B|9:NH2(ARG)        
        83.0     A|89:OE2(GLU)       
        82.3     A|90:CB(PRO)        
        80.3     A|89:CG(GLU)        
        78.2     B|89:C(GLU)         
        73.0     A|90:CD(PRO)        
        71.8     B|9:CZ(ARG)         
        70.7     A|87:CG(PRO)        
        70.5     B|187:N(PRO)        
        66.3     B|187:CD(PRO)       
        56.5     B|19:CD(PRO)        
        55.4     B|186:C(HIS)        
        55.0     A|38:CG(PRO)        
        49.0     A|89:OE1(GLU)       
        48.0     B|22:NZ(LYS)        
        46.1     A|90:CA(PRO)        
        45.8     B|9:NH1(ARG)        
        44.8     B|187:CA(PRO)       
        44.8     B|89:O(GLU)         
        44.4     B|89:CA(GLU)        
        42.9     B|90:CA(PRO)        
        41.9     B|13:OE2(GLU)       
        41.3     B|215:C(LEU)        
        40.4     B|18:CA(VAL)        
        39.7     A|38:CA(PRO)        
        36.2     B|215:O(LEU)        
        34.9     B|19:CG(PRO)        
        34.7     A|87:CD(PRO)        
        33.2     B|22:CE(LYS)        
        32.9     A|187:CD(PRO)       
        32.1     B|216:N(PRO)        
        31.9     A|90:N(PRO)         
        31.8     B|19:N(PRO)         
        30.7     A|13:OE1(GLU)       
        30.1     A|86:CG(ASP)        
        28.0     B|13:CD(GLU)        
        26.8     A|87:O(PRO)         
        26.3     B|215:CA(LEU)       
        26.2     B|18:C(VAL)         
        25.4     B|216:CD(PRO)       
        25.2     A|22:NZ(LYS)        
        24.9     A|86:O(ASP)         
        24.7     A|87:N(PRO)         
        24.7     A|38:CD(PRO)        
        24.5     A|10:CD(PRO)        
        23.9     B|19:CA(PRO)        
        23.9     A|89:CB(GLU)        
        22.7     A|90:C(PRO)         
        22.4     A|86:OD1(ASP)       
        22.0     A|22:CE(LYS)        
        21.7     A|13:CD(GLU)        
        21.3     B|9:NE(ARG)         
        21.2     A|86:CA(ASP)        
        20.7     A|186:CA(HIS)       
        20.4     A|187:N(PRO)        
        20.2     A|86:C(ASP)         
        20.0     A|187:CA(PRO)       
        19.8     B|204:O(ILE)        
        19.6     A|215:CD2(LEU)      
        19.5     A|204:O(ILE)        
        19.4     A|186:O(HIS)        
        19.4     B|218:O(GLU)        
        19.3     B|13:CG(GLU)        
        18.8     A|216:CD(PRO)       
        18.4     B|186:CA(HIS)       
        18.2     A|205:N(GLN)        
        18.0     B|222:O(PHE)        
        18.0     A|204:CG2(ILE)      
        17.8     A|11:CD(PRO)        
        17.5     A|283:NZ(LYS)       
        17.1     A|242:O(THR)        
        16.8     B|205:N(GLN)        
        16.4     A|186:C(HIS)        
        16.2     B|186:O(HIS)        
        16.1     A|220:CG(MET)       
        15.9     B|89:CG(GLU)        
        15.8     B|93:O(LEU)         
        15.7     B|203:O(GLU)        
        15.6     A|215:C(LEU)        
        15.6     A|217:O(GLU)        
        15.5     B|10:CD(PRO)        
        15.4     B|216:CA(PRO)       
        14.8     A|87:CB(PRO)        
        14.7     B|11:CD(PRO)        
        14.7     A|86:CB(ASP)        
        14.4     A|204:C(ILE)        
        14.4     B|204:C(ILE)        
        14.2     B|86:C(ASP)         
        14.0     A|203:O(GLU)        
        14.0     A|216:C(PRO)        
        13.8     B|204:CG2(ILE)      
        13.7     B|22:CD(LYS)        
        13.5     A|10:CG(PRO)        
        13.3     B|86:CA(ASP)        
        13.2     A|87:CA(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
