 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0193       0.984      9138.29       1.937
     ANGL bond angles (degs)        6406       2.000        2.91       1.818     42349.60       6.611
     TORS split-harmonic tors       1049       0.000       24.59       1.572         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.59                  3501.14       3.338
     TRIG.onal planes (angs)         110       2.000      0.0060       0.299        19.61       0.178
     PLAN general plane (angs)       666       5.000      0.0598       2.991     29793.00      44.734
     BCORrelations (angs*2)         4718      20.000       3.399       0.580     31738.66       6.727
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5661       4.000                            107911.63
     CHIRAL (gelly semiharmon)       584       5.000                                35.22
     SIM similarity restraint for NCS and/or TARGET                              18701.51
     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                          10.89 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        13 bond lengths. Worst is    10.6 sigs     1.33 Angs A|187:CD=N (PRO)
 WARNING:        71 bond angles.  Worst is    47.0 sigs    29.73 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        40 planes.       Worst is    30.2 sigs     0.60 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       185 idealD contacts. Worst    17.1 sigs     0.41 Angs A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
 WARNING:         2 Bcorrel.      Worst is     5.9 sigs   -49.86 Angs**2 B|9:CA=CB (ARG)

 Weighted rms      0.0193         2.910  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.325       1.474       0.149       0.014      10.633    A|187:CD=N (PRO)
       1.746       1.515      -0.231       0.025      -9.244    B|9:CG=CD (ARG)
       1.446       1.326      -0.120       0.013      -9.217    B|9:CZ=NH1 (ARG)
       1.736       1.521      -0.215       0.027      -7.968    B|9:CB=CG (ARG)
       1.372       1.474       0.102       0.014       7.307    A|87:CD=N (PRO)
       1.418       1.326      -0.092       0.013      -7.102    B|9:NE=CZ (ARG)
       1.250       1.326       0.076       0.013       5.817    B|144:CZ=NH2 (ARG)
       1.602       1.515      -0.087       0.015      -5.813    A|89:CG=CD (GLU)
       1.663       1.535      -0.128       0.022      -5.801    A|89:CA=CB (GLU)
       1.379       1.525       0.146       0.026       5.633    B|155:CA=C (TRP)
       1.397       1.326      -0.071       0.013      -5.423    B|144:CZ=NH1 (ARG)
       1.400       1.474       0.074       0.014       5.308    B|90:CD=N (PRO)
       1.661       1.525      -0.136       0.026      -5.218    B|18:CA=C (VAL)
       1.364       1.459       0.095       0.020       4.770    B|269:N=CA (THR)
       1.319       1.229      -0.090       0.019      -4.739    B|186:C=O (HIS)
       1.408       1.474       0.066       0.014       4.729    B|87:CD=N (PRO)
       1.408       1.525       0.117       0.026       4.504    A|217:CA=C (GLU)
       1.268       1.326       0.058       0.013       4.481    B|9:CZ=NH2 (ARG)
       1.409       1.525       0.116       0.026       4.479    B|31:CA=C (LEU)
       1.409       1.525       0.116       0.026       4.470    B|217:CA=C (GLU)
       1.548       1.459      -0.089       0.020      -4.460    B|20:N=CA (LEU)
       1.370       1.459       0.089       0.020       4.430    A|20:N=CA (LEU)
       1.601       1.517      -0.084       0.019      -4.405    A|89:CB=CG (GLU)
       1.439       1.524       0.085       0.020       4.269    B|101:CA=C (PRO)
       1.636       1.525      -0.111       0.026      -4.265    B|85:CA=C (ASN)
       1.308       1.229      -0.079       0.019      -4.142    B|215:C=O (LEU)
       1.272       1.326       0.054       0.013       4.131    A|144:CZ=NH2 (ARG)
       1.418       1.525       0.107       0.026       4.099    B|185:CA=C (THR)
       1.154       1.229       0.075       0.019       3.954    B|18:C=O (VAL)
       1.423       1.525       0.102       0.026       3.937    A|218:CA=C (GLU)
       1.381       1.459       0.078       0.020       3.907    B|218:N=CA (GLU)
       1.376       1.326      -0.050       0.013      -3.859    A|144:CZ=NH1 (ARG)
       1.428       1.525       0.097       0.026       3.745    A|93:CA=C (LEU)
       1.622       1.525      -0.097       0.026      -3.714    B|20:CA=C (LEU)
       1.449       1.517       0.068       0.019       3.556    B|13:CB=CG (GLU)
       1.433       1.525       0.092       0.026       3.548    A|155:CA=C (TRP)
       1.433       1.525       0.092       0.026       3.541    B|94:CA=C (GLU)
       1.425       1.474       0.049       0.014       3.502    B|10:CD=N (PRO)
       1.409       1.468       0.059       0.017       3.484    A|87:N=CA (PRO)
       1.451       1.524       0.073       0.021       3.467    A|211:CB=CG1 (VAL)
       1.387       1.514       0.127       0.037       3.434    A|20:CG=CD1 (LEU)
       1.527       1.459      -0.068       0.020      -3.411    B|9:N=CA (ARG)
       1.338       1.389       0.051       0.015       3.398    B|14:CD2=CE2 (TYR)
       1.437       1.525       0.088       0.026       3.395    B|204:CA=C (ILE)
       1.274       1.338       0.064       0.019       3.352    B|101:C(PRO)=B|102:N(PRO)
       1.392       1.459       0.067       0.020       3.338    A|242:N=CA (THR)
       1.432       1.521       0.089       0.027       3.289    B|174:CB=CG (GLN)
       1.393       1.459       0.066       0.020       3.286    A|217:N=CA (GLU)
       1.276       1.338       0.062       0.019       3.266    A|215:C(LEU)=A|216:N(PRO)
       1.441       1.525       0.084       0.026       3.229    A|20:CA=C (LEU)
       1.284       1.326       0.042       0.013       3.211    A|184:CZ=NH1 (ARG)
       1.168       1.229       0.061       0.019       3.203    A|89:C=O (GLU)
       1.470       1.544       0.074       0.023       3.201    A|204:CA=CB (ILE)
       1.367       1.326      -0.041       0.013      -3.188    A|184:CZ=NH2 (ARG)
       1.429       1.474       0.045       0.014       3.185    A|216:CD=N (PRO)
       1.605       1.535      -0.070       0.022      -3.169    B|9:CA=CB (ARG)
       1.522       1.459      -0.063       0.020      -3.166    B|186:N=CA (HIS)
       1.398       1.514       0.116       0.037       3.131    A|58:CG=CD2 (LEU)
       1.473       1.544       0.071       0.023       3.107    B|252:CA=CB (ILE)
       1.459       1.524       0.065       0.021       3.104    A|123:CB=CG2 (VAL)
       1.397       1.459       0.062       0.020       3.103    B|93:N=CA (LEU)
       1.435       1.506       0.071       0.023       3.096    B|272:CG=CD (GLN)
       1.401       1.514       0.113       0.037       3.064    B|58:CG=CD2 (LEU)
       1.439       1.521       0.082       0.027       3.035    A|174:CB=CG (GLN)
       1.430       1.512       0.082       0.027       3.033    B|19:CG=CD (PRO)
       1.468       1.535       0.067       0.022       3.032    B|13:CA=CB (GLU)
       1.285       1.252      -0.033       0.011      -3.008    A|89:CD=OE1 (GLU)
       1.479       1.533       0.054       0.018       3.007    A|187:CA=CB (PRO)
       1.447       1.525       0.078       0.026       3.001    B|93:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      29.726     128.400      98.674       2.100      46.988    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      22.613     120.600      97.987       2.200      44.539    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      35.404     128.400      92.996       2.100      44.284    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      37.602     128.400      90.798       2.100      43.237    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      45.909     128.400      82.491       2.100      39.281    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      88.661     128.400      39.739       2.100      18.924    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     129.300     120.300      -9.000       0.500     -17.999    B|9:NE=CZ=NH2 (ARG)
     111.890     120.300       8.410       0.500      16.819    B|9:NE=CZ=NH1 (ARG)
     127.632     120.300      -7.332       0.500     -14.664    B|144:NE=CZ=NH2 (ARG)
     113.273     120.300       7.027       0.500      14.054    B|144:NE=CZ=NH1 (ARG)
     139.758     123.600     -16.158       1.400     -11.541    B|9:CD=NE=CZ (ARG)
     135.358     119.300     -16.058       1.500     -10.706    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     139.348     111.000     -28.348       2.700     -10.499    B|186:N=CA=C (HIS)
     115.171     120.300       5.129       0.500      10.259    A|184:NE=CZ=NH2 (ARG)
      83.834     111.000      27.166       2.700      10.062    A|217:N=CA=C (GLU)
      84.839     111.000      26.161       2.700       9.689    B|185:N=CA=C (THR)
     125.114     120.300      -4.814       0.500      -9.628    A|144:NE=CZ=NH2 (ARG)
     115.537     120.300       4.763       0.500       9.526    A|144:NE=CZ=NH1 (ARG)
      85.708     111.000      25.292       2.700       9.367    B|93:N=CA=C (LEU)
     124.946     120.300      -4.646       0.500      -9.292    A|184:NE=CZ=NH1 (ARG)
      87.294     111.000      23.706       2.700       8.780    B|222:N=CA=C (PHE)
     132.451     119.300     -13.151       1.500      -8.768    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      87.802     111.000      23.198       2.700       8.592    A|204:N=CA=C (ILE)
     101.798     120.600      18.802       2.200       8.546    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      88.205     111.000      22.795       2.700       8.443    B|204:N=CA=C (ILE)
      88.709     111.000      22.291       2.700       8.256    A|242:N=CA=C (THR)
      91.012     111.000      19.988       2.700       7.403    B|218:N=CA=C (GLU)
     139.875     121.700     -18.175       2.500      -7.270    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     139.848     121.700     -18.148       2.500      -7.259    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      97.256     111.600      14.344       2.000       7.172    B|204:CB=CA=C (ILE)
     129.528     119.300     -10.228       1.500      -6.819    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
      94.733     112.100      17.367       2.600       6.680    A|87:N=CA=C (PRO)
     128.924     111.000     -17.924       2.700      -6.638    A|122:N=CA=C (LYS)
     138.273     121.700     -16.573       2.500      -6.629    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     138.262     121.700     -16.562       2.500      -6.625    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
      98.924     117.100      18.176       2.800       6.491    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     128.209     111.000     -17.209       2.700      -6.374    B|122:N=CA=C (LYS)
     133.031     121.100     -11.931       1.900      -6.280    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
      94.078     111.000      16.922       2.700       6.267    B|217:N=CA=C (GLU)
      94.133     111.000      16.867       2.700       6.247    B|269:N=CA=C (THR)
      96.054     112.100      16.046       2.600       6.171    B|19:N=CA=C (PRO)
     129.417     115.300     -14.117       2.300      -6.138    B|20:CA=CB=CG (LEU)
     111.146     103.800      -7.346       1.200      -6.121    A|187:CG=CD=N (PRO)
     136.719     121.700     -15.019       2.500      -6.007    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     136.705     121.700     -15.005       2.500      -6.002    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.964     123.600      -8.364       1.400      -5.975    B|144:CD=NE=CZ (ARG)
     136.574     121.700     -14.874       2.500      -5.950    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     128.172     119.300      -8.872       1.500      -5.915    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
      96.874     112.100      15.226       2.600       5.856    A|216:N=CA=C (PRO)
     126.262     113.400     -12.862       2.200      -5.846    B|9:CA=CB=CG (ARG)
     136.137     121.700     -14.437       2.500      -5.775    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     135.933     121.700     -14.233       2.500      -5.693    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
      95.667     111.000      15.333       2.700       5.679    B|155:N=CA=C (TRP)
     103.814     111.700       7.886       1.400       5.633    B|187:CA=N=CD (PRO)
     100.400     111.600      11.200       2.000       5.600    A|252:CB=CA=C (ILE)
     135.697     121.700     -13.997       2.500      -5.599    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     110.935     119.300       8.365       1.500       5.577    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     125.980     111.000     -14.980       2.700      -5.548    B|20:N=CA=C (LEU)
     105.168     117.200      12.032       2.200       5.469    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     135.279     121.700     -13.579       2.500      -5.432    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     117.023     128.400      11.377       2.100       5.418    B|9:C(ARG)=B|10:N(PRO)=B|10:CD(PRO)
     117.073     128.400      11.327       2.100       5.394    B|100:C(PRO)=B|101:N(PRO)=B|101:CD(PRO)
     105.346     117.200      11.854       2.200       5.388    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
     120.239     110.600      -9.639       1.800      -5.355    B|155:N=CA=CB (TRP)
     102.006     111.000       8.994       1.700       5.291    A|20:CB=CG=CD1 (LEU)
     134.897     121.700     -13.197       2.500      -5.279    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     100.159     111.400      11.241       2.200       5.110    A|57:CG1=CB=CG2 (ILE)
     134.412     121.700     -12.712       2.500      -5.085    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     126.917     119.300      -7.617       1.500      -5.078    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
     106.167     117.200      11.033       2.200       5.015    B|154:CA(THR)=B|154:C(THR)=B|155:N(TRP)
     134.212     121.700     -12.512       2.500      -5.005    A|266:C(THR)=A|267:N(THR)=A|267:CA(THR)
     134.161     121.700     -12.461       2.500      -4.985    B|13:C(GLU)=B|14:N(TYR)=B|14:CA(TYR)
     100.474     110.400       9.926       2.000       4.963    B|155:CB=CA=C (TRP)
     134.079     121.700     -12.379       2.500      -4.952    A|154:C(THR)=A|155:N(TRP)=A|155:CA(TRP)
     106.385     117.200      10.815       2.200       4.916    B|184:CA(ARG)=B|184:C(ARG)=B|185:N(THR)
     106.404     117.200      10.796       2.200       4.907    B|207:CA(ILE)=B|207:C(ILE)=B|208:N(LEU)
     124.343     111.600     -12.743       2.600      -4.901    B|9:CB=CG=CD (ARG)
     111.978     119.300       7.322       1.500       4.881    B|29:C(GLY)=B|30:N(PRO)=B|30:CA(PRO)
     132.520     122.300     -10.220       2.100      -4.867    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     122.717     120.300      -2.417       0.500      -4.835    A|9:NE=CZ=NH2 (ARG)
     130.271     121.100      -9.171       1.900      -4.827    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     133.766     121.700     -12.066       2.500      -4.827    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     117.903     120.300       2.397       0.500       4.794    A|9:NE=CZ=NH1 (ARG)
     133.671     121.700     -11.971       2.500      -4.789    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     133.591     121.700     -11.891       2.500      -4.756    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
     106.766     117.200      10.434       2.200       4.743    B|217:CA(GLU)=B|217:C(GLU)=B|218:N(GLU)
     133.549     121.700     -11.849       2.500      -4.740    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     102.183     111.600       9.417       2.000       4.709    B|252:CB=CA=C (ILE)
     122.654     120.300      -2.354       0.500      -4.708    B|72:NE=CZ=NH2 (ARG)
     118.087     111.500      -6.587       1.400      -4.705    B|19:CA=N=CD (PRO)
     133.446     121.700     -11.746       2.500      -4.698    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     126.330     119.300      -7.030       1.500      -4.687    A|29:C(GLY)=A|30:N(PRO)=A|30:CA(PRO)
     107.032     117.200      10.168       2.200       4.622    A|13:CA(GLU)=A|13:C(GLU)=A|14:N(TYR)
     126.125     112.400     -13.725       3.000      -4.575    B|223:CB=CG=SD (MET)
     107.599     102.600      -4.999       1.100      -4.544    A|187:N=CA=CB (PRO)
     107.228     117.200       9.972       2.200       4.533    B|13:CA(GLU)=B|13:C(GLU)=B|14:N(TYR)
     133.020     121.700     -11.320       2.500      -4.528    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     118.071     120.300       2.229       0.500       4.457    B|72:NE=CZ=NH1 (ARG)
     107.415     117.200       9.785       2.200       4.448    B|155:CA(TRP)=B|155:C(TRP)=B|156:N(ASP)
     102.725     111.600       8.875       2.000       4.438    A|204:CB=CA=C (ILE)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.132      90.000      87.868      20.000       4.393    A|81:CA=CB=CG=CD1 (PHE)
       6.132      90.000      83.868      20.000       4.193    B|53:CA=CB=CG=CD1 (TRP)
       6.253      90.000      83.747      20.000       4.187    B|81:CA=CB=CG=CD1 (PHE)
       6.544      90.000      83.456      20.000       4.173    A|53:CA=CB=CG=CD1 (TRP)
    -170.045     -90.000      80.045      20.000       4.002    A|186:CA=CB=CG=ND1 (HIS)
    -119.565     -60.000      59.565      15.000       3.971    A|234:CA=CB=CG=CD (LYS)
     120.657     180.000      59.343      15.000       3.956    A|147:CA=CB=CG=CD (LYS)
    -119.258     -60.000      59.258      15.000       3.951    A|184:N=CA=CB=CG (ARG)
     121.296     180.000      58.704      15.000       3.914    B|89:N=CA=CB=CG (GLU)
     118.188      60.000     -58.188      15.000      -3.879    B|94:CA=CB=CG=CD (GLU)
    -122.184    -180.000     -57.816      15.000      -3.854    A|12:N=CA=CB=CG (LEU)
    -117.465     -60.000      57.465      15.000       3.831    B|260:CB=CG=SD=CE (MET)
    -117.416     -60.000      57.416      15.000       3.828    A|58:CA=CB=CG=CD2 (LEU)
    -122.867    -180.000     -57.133      15.000      -3.809    A|13:N=CA=CB=CG (GLU)
       3.443      60.000      56.557      15.000       3.770    B|31:CA=CB=CG=CD2 (LEU)
     123.469     180.000      56.531      15.000       3.769    A|204:N=CA=CB=CG2 (ILE)
    -123.505    -180.000     -56.495      15.000      -3.766    A|181:N=CA=CB=CG (GLU)
     123.564     180.000      56.436      15.000       3.762    B|57:N=CA=CB=CG2 (ILE)
      14.819      90.000      75.181      20.000       3.759    A|139:CA=CB=CG=CD1 (TYR)
      15.418      90.000      74.582      20.000       3.729    B|139:CA=CB=CG=CD1 (TYR)
     124.066     180.000      55.934      15.000       3.729    A|89:CA=CB=CG=CD (GLU)
    -115.885     -60.000      55.885      15.000       3.726    A|147:N=CA=CB=CG (LYS)
      -4.217     -60.000     -55.783      15.000      -3.719    B|230:CG=CD=CE=NZ (LYS)
     124.608     180.000      55.392      15.000       3.693    B|185:N=CA=CB=CG2 (THR)
    -124.723    -180.000     -55.277      15.000      -3.685    A|106:CA=CB=CG=CD (LYS)
    -114.759     -60.000      54.759      15.000       3.651    A|121:N=CA=CB=CG (GLN)
     125.772     180.000      54.228      15.000       3.615    B|154:N=CA=CB=CG2 (THR)
     125.999     180.000      54.001      15.000       3.600    B|122:CG=CD=CE=NZ (LYS)
     126.237     180.000      53.763      15.000       3.584    A|94:CA=CB=CG=CD (GLU)
    -126.458    -180.000     -53.542      15.000      -3.569    B|31:N=CA=CB=CG (LEU)
     126.483     180.000      53.517      15.000       3.568    A|111:CA=CB=CG=CD2 (LEU)
    -126.567    -180.000     -53.433      15.000      -3.562    B|58:CA=CB=CG=CD2 (LEU)
    -113.147     -60.000      53.147      15.000       3.543    B|178:N=CA=CB=CG (GLU)
    -126.876    -180.000     -53.124      15.000      -3.542    B|182:CA=CB=CG=CD2 (LEU)
     127.004     180.000      52.996      15.000       3.533    B|147:CA=CB=CG=CD (LYS)
     127.349     180.000      52.651      15.000       3.510    B|111:CA=CB=CG=CD2 (LEU)
    -127.746    -180.000     -52.254      15.000      -3.484    A|151:N=CA=CB=CG (GLU)
    -111.968     -60.000      51.968      15.000       3.465    B|9:N=CA=CB=CG (ARG)
    -128.507    -180.000     -51.493      15.000      -3.433    B|13:CA=CB=CG=CD (GLU)
     128.916     180.000      51.084      15.000       3.406    B|260:CA=CB=CG=SD (MET)
    -129.266    -180.000     -50.734      15.000      -3.382    A|275:CA=CB=CG=CD (ARG)
     130.184     180.000      49.816      15.000       3.321    B|234:CG=CD=CE=NZ (LYS)
    -130.195    -180.000     -49.805      15.000      -3.320    B|287:N=CA=CB=SG (CYS)
    -109.658     -60.000      49.658      15.000       3.311    B|41:CA=CB=CG=CD2 (LEU)
     130.643     180.000      49.357      15.000       3.290    A|266:N=CA=CB=CG2 (THR)
    -130.849    -180.000     -49.151      15.000      -3.277    B|275:CA=CB=CG=CD (ARG)
    -109.052     -60.000      49.052      15.000       3.270    B|104:N=CA=CB=CG (LEU)
     131.094     180.000      48.906      15.000       3.260    B|289:CA=CB=CG=CD2 (LEU)
    -108.789     -60.000      48.789      15.000       3.253    A|41:CA=CB=CG=CD2 (LEU)
     131.293     180.000      48.707      15.000       3.247    B|266:N=CA=CB=CG2 (THR)
    -131.294    -180.000     -48.706      15.000      -3.247    A|186:N=CA=CB=CG (HIS)
    -131.400    -180.000     -48.600      15.000      -3.240    A|287:N=CA=CB=SG (CYS)
    -131.601    -180.000     -48.399      15.000      -3.227    A|289:N=CA=CB=CG (LEU)
    -131.632    -180.000     -48.368      15.000      -3.225    B|20:N=CA=CB=CG (LEU)
     108.260      60.000     -48.260      15.000      -3.217    B|205:CA=CB=CG=CD (GLN)
    -131.806    -180.000     -48.194      15.000      -3.213    A|146:N=CA=CB=CG (GLU)
    -131.864    -180.000     -48.136      15.000      -3.209    A|60:N=CA=CB=CG (MET)
    -132.125    -180.000     -47.875      15.000      -3.192    B|60:N=CA=CB=CG (MET)
    -132.287    -180.000     -47.713      15.000      -3.181    A|184:CB=CG=CD=NE (ARG)
    -132.462    -180.000     -47.538      15.000      -3.169    B|242:N=CA=CB=CG2 (THR)
    -107.485     -60.000      47.485      15.000       3.166    A|230:N=CA=CB=CG (LYS)
    -107.396     -60.000      47.396      15.000       3.160    B|206:CB=CG=CD=CE (LYS)
    -107.394     -60.000      47.394      15.000       3.160    A|206:CB=CG=CD=CE (LYS)
     107.337      60.000     -47.337      15.000      -3.156    B|209:CA=CB=CG=CD (GLU)
     106.960      60.000     -46.960      15.000      -3.131    A|209:CA=CB=CG=CD (GLU)
    -133.102    -180.000     -46.898      15.000      -3.127    A|22:N=CA=CB=CG (LYS)
    -106.889     -60.000      46.889      15.000       3.126    B|209:N=CA=CB=CG (GLU)
     133.120     180.000      46.880      15.000       3.125    A|234:N=CA=CB=CG (LYS)
    -106.837     -60.000      46.837      15.000       3.122    B|186:N=CA=CB=CG (HIS)
     133.315     180.000      46.685      15.000       3.112    B|174:CA=CB=CG=CD (GLN)
    -133.640    -180.000     -46.360      15.000      -3.091    B|289:N=CA=CB=CG (LEU)
     133.713     180.000      46.287      15.000       3.086    A|223:CB=CG=SD=CE (MET)
     133.784     180.000      46.216      15.000       3.081    B|204:N=CA=CB=CG2 (ILE)
    -106.142     -60.000      46.142      15.000       3.076    A|209:N=CA=CB=CG (GLU)
    -134.040    -180.000     -45.960      15.000      -3.064    A|174:N=CA=CB=CG (GLN)
     134.786     180.000      45.214      15.000       3.014    A|116:N=CA=CB=CG (GLN)
     134.988     180.000      45.012      15.000       3.001    A|252:CA=CB=CG1=CD1 (ILE)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.604       0.020      30.183    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.521       0.020      26.066    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.392       0.020      19.613    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.311       0.020      15.556    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.303       0.020      15.151    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.297       0.020      14.873    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.270       0.020      13.478    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.240       0.020      11.984    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.216       0.020      10.808    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.213       0.020      10.652    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.211       0.020      10.526    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.206       0.020      10.324    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.203       0.020      10.146    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.178       0.020       8.891    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.158       0.020       7.925    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.158       0.020       7.900    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.158       0.020       7.890    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.156       0.020       7.776    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.144       0.020       7.182    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.143       0.020       7.134    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.142       0.020       7.078    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.140       0.020       7.019    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.138       0.020       6.879    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.137       0.020       6.853    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.135       0.020       6.760    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.131       0.020       6.534    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.127       0.020       6.339    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.120       0.020       6.002    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.119       0.020       5.967    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.118       0.020       5.882    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.117       0.020       5.867    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.117       0.020       5.851    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.117       0.020       5.839    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.114       0.020       5.682    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.113       0.020       5.638    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.112       0.020       5.604    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.109       0.020       5.434    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.108       0.020       5.375    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.104       0.020       5.192    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.103       0.020       5.142    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.095       0.020       4.754    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.095       0.020       4.754    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.094       0.020       4.706    B|273:C=B|273:CA=B|273:O=B|274:N=B|274:CA
       0.093       0.020       4.665    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.091       0.020       4.555    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.091       0.020       4.554    B|270:C=B|270:CA=B|270:O=B|271:N=B|271:CA
       0.090       0.020       4.483    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.089       0.020       4.462    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.088       0.020       4.397    A|154:C=A|154:CA=A|154:O=A|155:N=A|155:CA
       0.087       0.020       4.341    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.086       0.020       4.294    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.086       0.020       4.282    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.085       0.020       4.269    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.084       0.020       4.210    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.084       0.020       4.200    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.083       0.020       4.174    A|156:C=A|156:CA=A|156:O=A|157:N=A|157:CA
       0.083       0.020       4.143    A|265:C=A|265:CA=A|265:O=A|266:N=A|266:CA
       0.082       0.020       4.102    A|147:C=A|147:CA=A|147:O=A|148:N=A|148:CA
       0.081       0.020       4.038    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.080       0.020       4.022    B|29:C=B|29:CA=B|29:O=B|30:N=B|30:CA=B|30:CD
       0.080       0.020       3.982    B|156:C=B|156:CA=B|156:O=B|157:N=B|157:CA
       0.079       0.020       3.952    A|205:C=A|205:CA=A|205:O=A|206:N=A|206:CA
       0.077       0.020       3.849    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.077       0.020       3.843    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.076       0.020       3.800    B|117:C=B|117:CA=B|117:O=B|118:N=B|118:CA
       0.075       0.020       3.743    B|94:C=B|94:CA=B|94:O=B|95:N=B|95:CA
       0.074       0.020       3.699    B|269:C=B|269:CA=B|269:O=B|270:N=B|270:CA
       0.073       0.020       3.637    A|208:C=A|208:CA=A|208:O=A|209:N=A|209:CA
       0.072       0.020       3.606    A|13:C=A|13:CA=A|13:O=A|14:N=A|14:CA
       0.069       0.020       3.473    A|19:C=A|19:CA=A|19:O=A|20:N=A|20:CA
       0.069       0.020       3.434    A|18:C=A|18:CA=A|18:O=A|19:N=A|19:CA=A|19:CD
       0.066       0.020       3.297    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.065       0.020       3.265    A|95:C=A|95:CA=A|95:O=A|96:N=A|96:CA
       0.063       0.020       3.171    A|219:C=A|219:CA=A|219:O=A|220:N=A|220:CA
       0.063       0.020       3.127    B|218:C=B|218:CA=B|218:O=B|219:N=B|219:CA
       0.062       0.020       3.105    A|268:C=A|268:CA=A|268:O=A|269:N=A|269:CA
       0.061       0.020       3.060    A|72:C=A|72:CA=A|72:O=A|73:N=A|73:CA
       0.061       0.020       3.050    A|93:C=A|93:CA=A|93:O=A|94:N=A|94:CA
       0.060       0.020       3.017    A|221:C=A|221:CA=A|221:O=A|222:N=A|222:CA
       0.060       0.020       3.008    B|100:C=B|100:CA=B|100:O=B|101:N=B|101:CA=B|101:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.411       3.840       3.429       0.200      17.143    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.354       3.670       3.316       0.200      16.578    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.394       3.440       3.046       0.200      15.229    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.552       3.440       2.888       0.200      14.438    A|13:OE1(GLU)=A|22:CE(LYS)
       1.072       3.870       2.798       0.200      13.989    B|18:CA(VAL)=B|19:CG(PRO)
       0.586       3.350       2.764       0.200      13.821    B|13:CD(GLU)=B|22:NZ(LYS)
       0.992       3.670       2.678       0.200      13.392    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.934       3.520       2.586       0.200      12.931    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.130       3.700       2.570       0.200      12.850    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.822       3.350       2.528       0.200      12.640    A|13:CD(GLU)=A|22:NZ(LYS)
       1.143       3.670       2.527       0.200      12.637    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       0.931       3.440       2.509       0.200      12.546    B|13:OE2(GLU)=B|22:CE(LYS)
       1.060       3.550       2.490       0.200      12.452    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.992       3.470       2.478       0.200      12.389    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.836       3.270       2.434       0.200      12.169    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.130       3.520       2.390       0.200      11.950    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.482       3.840       2.358       0.200      11.788    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.833       3.190       2.357       0.200      11.783    B|186:O(HIS)=B|187:CD(PRO)
       0.695       3.040       2.345       0.200      11.725    A|86:O(ASP)=A|87:O(PRO)
       1.181       3.520       2.339       0.200      11.696    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.231       3.570       2.339       0.200      11.696    B|18:CA(VAL)=B|19:CD(PRO)
       1.333       3.670       2.337       0.200      11.685    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.362       3.670       2.308       0.200      11.541    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.537       3.840       2.303       0.200      11.514    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.420       3.700       2.280       0.200      11.402    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.173       3.440       2.267       0.200      11.333    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.093       3.350       2.257       0.200      11.287    A|279:CG(ASP)=A|283:NZ(LYS)
       1.422       3.670       2.248       0.200      11.241    A|13:CD(GLU)=A|22:CE(LYS)
       0.952       3.190       2.238       0.200      11.188    B|215:O(LEU)=B|216:CD(PRO)
       0.596       2.820       2.224       0.200      11.118    A|13:OE2(GLU)=A|22:NZ(LYS)
       0.835       3.040       2.205       0.200      11.024    B|203:O(GLU)=B|204:O(ILE)
       0.858       3.040       2.182       0.200      10.912    A|203:O(GLU)=A|204:O(ILE)
       1.360       3.520       2.160       0.200      10.802    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.364       3.520       2.156       0.200      10.779    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.292       3.440       2.148       0.200      10.741    A|13:OE1(GLU)=A|22:CD(LYS)
       1.739       3.860       2.121       0.200      10.605    A|215:CD2(LEU)=A|220:CG(MET)
       1.792       3.870       2.078       0.200      10.388    B|18:CB(VAL)=B|19:CG(PRO)
       1.627       3.670       2.043       0.200      10.216    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.632       3.670       2.038       0.200      10.192    B|13:CD(GLU)=B|22:CE(LYS)
       1.315       3.350       2.035       0.200      10.177    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.509       3.540       2.031       0.200      10.153    B|204:CG2(ILE)=B|205:N(GLN)
       1.577       3.570       1.993       0.200       9.964    A|86:CA(ASP)=A|87:CD(PRO)
       1.453       3.440       1.987       0.200       9.936    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.557       3.540       1.983       0.200       9.916    A|204:CG2(ILE)=A|205:N(GLN)
       1.849       3.820       1.971       0.200       9.857    A|215:CD2(LEU)=A|220:SD(MET)
       1.874       3.840       1.966       0.200       9.832    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.240       3.200       1.960       0.200       9.799    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.094       3.040       1.946       0.200       9.728    B|92:O(GLY)=B|93:O(LEU)
       1.911       3.840       1.929       0.200       9.647    A|10:CD(PRO)=A|11:CD(PRO)
       1.136       3.040       1.904       0.200       9.521    A|241:O(THR)=A|242:O(THR)
       1.618       3.520       1.902       0.200       9.510    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.549       3.440       1.891       0.200       9.457    B|186:O(HIS)=B|187:CG(PRO)
       1.950       3.840       1.890       0.200       9.448    B|89:CG(GLU)=B|90:CD(PRO)
       0.932       2.820       1.888       0.200       9.438    B|13:OE2(GLU)=B|22:NZ(LYS)
       0.943       2.820       1.877       0.200       9.383    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.695       3.550       1.855       0.200       9.275    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.003       3.840       1.837       0.200       9.186    A|10:CG(PRO)=A|11:CD(PRO)
       2.036       3.860       1.824       0.200       9.122    B|18:CG1(VAL)=B|19:CG(PRO)
       1.531       3.350       1.819       0.200       9.096    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.621       3.440       1.819       0.200       9.094    B|215:O(LEU)=B|216:CG(PRO)
       1.730       3.520       1.790       0.200       8.948    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.054       3.840       1.786       0.200       8.931    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.408       3.190       1.782       0.200       8.911    B|89:O(GLU)=B|90:CD(PRO)
       1.790       3.570       1.780       0.200       8.901    A|215:CA(LEU)=A|216:CD(PRO)
       1.702       3.440       1.738       0.200       8.691    A|185:O(THR)=A|187:CD(PRO)
       1.311       3.040       1.729       0.200       8.643    B|216:O(PRO)=B|218:O(GLU)
       1.714       3.440       1.726       0.200       8.632    B|89:O(GLU)=B|90:CG(PRO)
       2.114       3.840       1.726       0.200       8.632    B|13:CG(GLU)=B|22:CE(LYS)
       1.855       3.570       1.715       0.200       8.574    B|89:CA(GLU)=B|90:CD(PRO)
       1.656       3.370       1.714       0.200       8.569    B|18:C(VAL)=B|19:CG(PRO)
       1.337       3.040       1.703       0.200       8.517    B|29:O(GLY)=B|30:O(PRO)
       1.585       3.270       1.685       0.200       8.425    B|203:C(GLU)=B|204:O(ILE)
       1.507       3.190       1.683       0.200       8.414    B|18:O(VAL)=B|19:CD(PRO)
       1.608       3.270       1.662       0.200       8.309    B|216:C(PRO)=B|218:O(GLU)
       2.022       3.670       1.648       0.200       8.239    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.627       3.270       1.643       0.200       8.213    A|203:C(GLU)=A|204:O(ILE)
       1.896       3.520       1.624       0.200       8.120    B|13:CG(GLU)=B|22:NZ(LYS)
       1.872       3.470       1.598       0.200       7.992    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.848       3.440       1.592       0.200       7.959    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.685       3.270       1.585       0.200       7.924    A|86:O(ASP)=A|87:C(PRO)
       1.870       3.440       1.570       0.200       7.848    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.101       3.670       1.569       0.200       7.844    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.720       3.270       1.550       0.200       7.752    B|92:C(GLY)=B|93:O(LEU)
       2.332       3.870       1.538       0.200       7.689    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.914       3.440       1.526       0.200       7.628    B|7:O(THR)=B|11:CD(PRO)
       1.745       3.270       1.525       0.200       7.625    A|86:C(ASP)=A|87:O(PRO)
       1.539       3.040       1.501       0.200       7.505    B|219:O(THR)=B|222:O(PHE)
       1.542       3.040       1.498       0.200       7.492    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.774       3.270       1.496       0.200       7.481    A|241:C(THR)=A|242:O(THR)
       2.360       3.840       1.480       0.200       7.402    B|89:CB(GLU)=B|90:CD(PRO)
       1.576       3.040       1.464       0.200       7.321    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.386       3.840       1.454       0.200       7.269    A|86:CB(ASP)=A|87:CD(PRO)
       2.389       3.840       1.451       0.200       7.254    B|89:CG(GLU)=B|90:CG(PRO)
       2.391       3.840       1.449       0.200       7.247    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.442       3.890       1.448       0.200       7.238    A|204:CG2(ILE)=A|205:CA(GLN)
       2.094       3.540       1.446       0.200       7.230    B|215:CD1(LEU)=B|216:N(PRO)
       2.400       3.840       1.440       0.200       7.201    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.009       3.440       1.431       0.200       7.156    A|279:OD2(ASP)=A|283:CE(LYS)
       2.013       3.440       1.427       0.200       7.135    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.098       3.520       1.422       0.200       7.112    B|18:N(VAL)=B|19:CD(PRO)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -49.857       0.350      50.207       8.520       5.893    B|9:CA=CB (ARG)
     -60.460       8.150      68.610      13.690       5.012    A|7:CA=CB (THR)
     -40.688       0.350      41.038       8.520       4.817    A|9:CA=CB (ARG)
      20.507      -1.540     -22.047       5.600      -3.937    B|10:CD=N (PRO)
     -29.430      -3.500      25.930       6.670       3.888    B|9:C(ARG)=B|10:N(PRO)
     -10.951       2.340      13.291       3.480       3.819    B|220:CA=CB (MET)
     -13.133       0.070      13.203       3.610       3.657    B|289:CA=CB (LEU)
     -13.473       3.930      17.403       4.880       3.566    B|243:CA=CB (VAL)
     -12.026       0.070      12.096       3.610       3.351    B|215:CA=CB (LEU)
     -37.662       8.150      45.812      13.690       3.346    B|219:CA=CB (THR)
     -12.218       3.930      16.148       4.880       3.309    A|243:CA=CB (VAL)
     -25.427      -3.500      21.927       6.670       3.287    A|9:C(ARG)=A|10:N(PRO)
     -12.825       4.740      17.565       5.390       3.259    B|289:CB=CG (LEU)
      -8.715       2.340      11.055       3.480       3.177    A|220:CA=CB (MET)
      16.178      -1.540     -17.718       5.600      -3.164    B|90:CD=N (PRO)
      16.081      -1.540     -17.621       5.600      -3.147    A|10:CD=N (PRO)
     -26.336       0.350      26.686       8.520       3.132    B|72:CA=CB (ARG)
      15.863      -1.540     -17.403       5.600      -3.108    B|87:CD=N (PRO)
     -11.044       0.070      11.114       3.610       3.079    A|215:CA=CB (LEU)
      15.696      -1.540     -17.236       5.600      -3.078    B|11:CD=N (PRO)
 

  Have      0 atom centres with inverted chirality and 
            4 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             4.96                B|154:O (THR)        
             4.94                A|154:O (THR)        
             4.57                B|289:CD1 (LEU)      
             4.57                A|289:CD1 (LEU)      
             4.53                A|272:C (GLN)        
             4.48                A|42:CD1 (LEU)       
             4.47                B|42:CD1 (LEU)       
             4.44                B|272:C (GLN)        
             4.44                A|76:CE2 (TYR)       
             4.36                B|76:CE2 (TYR)       
             4.34                B|178:CB (GLU)       
             3.96                A|289:CD2 (LEU)      
             3.93                A|23:O (TYR)         
             3.92                A|237:O (MET)        
             3.91                B|289:CD2 (LEU)      
             3.87                B|237:O (MET)        
             3.87                B|178:O (GLU)        
             3.85                B|23:O (TYR)         
             3.66                B|283:CG (LYS)       
             3.62                A|76:CD2 (TYR)       
             3.60                B|128:CG1 (VAL)      
             3.60                A|80:O (PRO)         
             3.58                A|128:CG1 (VAL)      
             3.57                A|283:CG (LYS)       
             3.57                B|76:CD2 (TYR)       
             3.55                B|80:O (PRO)         
             3.45                B|283:CD (LYS)       
             3.43                A|44:OD1 (ASN)       
             3.43                B|44:OD1 (ASN)       
             3.35                A|190:CE2 (TYR)      
             3.33                B|190:CE2 (TYR)      
             3.32                A|283:CD (LYS)       
             3.24                B|207:CB (ILE)       
             3.15                B|92:CA (GLY)        
             3.15                B|243:CG1 (VAL)      
             3.13                A|270:N (VAL)        
             3.12                A|23:C (TYR)         
             3.11                A|243:CG1 (VAL)      
             3.08                A|156:N (ASP)        
             3.07                B|23:C (TYR)         
             3.06                B|180:CB (TRP)       
             3.06                A|92:CA (GLY)        
             3.05                B|190:OH (TYR)       
             3.05                B|207:CD1 (ILE)      
             3.04                A|183:OG (SER)       
             3.04                B|250:CD2 (HIS)      
             3.03                A|180:CB (TRP)       
             3.03                B|180:CE2 (TRP)      
             3.02                B|243:CG2 (VAL)      
             3.02                A|180:CE2 (TRP)      
             3.00                A|190:OH (TYR)       
 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
            98.92                B|23:OH (TYR)        
            98.92                A|23:OH (TYR)        
            98.73                A|35:CG (GLN)        
            98.73                B|35:CG (GLN)        
            95.48                B|177:NE2 (GLN)      
            95.48                A|177:NE2 (GLN)      
            94.52                A|154:CG2 (THR)      
            94.52                B|154:CG2 (THR)      
            93.31                B|177:OE1 (GLN)      
            93.31                A|177:OE1 (GLN)      
            92.15                B|154:OG1 (THR)      
            92.15                A|154:OG1 (THR)      
            91.94                B|26:OE2 (GLU)       
            91.94                A|26:OE2 (GLU)       
            91.53                A|181:OE1 (GLU)      
            91.53                B|181:OE1 (GLU)      
            90.98                B|260:CE (MET)       
            90.98                A|260:CE (MET)       
            89.98                A|234:CG (LYS)       
            89.98                B|234:CG (LYS)       
            89.76                A|260:CG (MET)       
            89.76                B|260:CG (MET)       
            89.12                A|104:CD1 (LEU)      
            89.12                B|104:CD1 (LEU)      
            87.47                A|104:CD2 (LEU)      
            87.47                B|104:CD2 (LEU)      
            87.03                A|151:OE1 (GLU)      
            87.03                B|151:OE1 (GLU)      
            86.82                A|35:OE1 (GLN)       
            86.82                B|35:OE1 (GLN)       
            86.26                A|63:OE1 (GLN)       
            86.26                B|63:OE1 (GLN)       
            84.95                B|181:CD (GLU)       
            84.95                A|181:CD (GLU)       
            84.87                A|7:O (THR)          
            84.58                B|234:CD (LYS)       
            84.58                A|234:CD (LYS)       
            83.88                B|22:CG (LYS)        
            83.88                A|22:CG (LYS)        
            82.65                A|283:NZ (LYS)       
            82.65                B|283:NZ (LYS)       
            81.66                B|207:O (ILE)        
            80.56                B|26:OE1 (GLU)       
            80.56                A|26:OE1 (GLU)       
            78.57                A|35:NE2 (GLN)       
            78.57                B|35:NE2 (GLN)       
            77.10                A|234:NZ (LYS)       
            77.10                B|234:NZ (LYS)       
            76.46                B|180:CZ2 (TRP)      
            76.46                A|180:CZ2 (TRP)      
            76.07                B|22:CE (LYS)        
            76.07                A|22:CE (LYS)        
            73.38                B|63:NE2 (GLN)       
            73.38                A|63:NE2 (GLN)       
            73.09                B|156:OD1 (ASP)      
            73.09                A|156:OD1 (ASP)      
            72.28                B|283:CE (LYS)       
            72.28                A|283:CE (LYS)       
            72.19                A|99:OG1 (THR)       
            72.19                B|99:OG1 (THR)       
            71.78                A|7:CA (THR)         
            69.54                B|234:CE (LYS)       
            69.54                A|234:CE (LYS)       
            69.38                A|7:C (THR)          
            68.94                B|14:CE2 (TYR)       
            68.94                A|14:CE2 (TYR)       
            66.68                B|14:CE1 (TYR)       
            66.68                A|14:CE1 (TYR)       
            65.62                A|272:O (GLN)        
            65.62                B|272:O (GLN)        
            65.44                A|183:O (SER)        
            65.25                B|178:OE1 (GLU)      
            64.67                B|156:CG (ASP)       
            64.67                A|156:CG (ASP)       
            64.50                A|156:OD2 (ASP)      
            64.50                B|156:OD2 (ASP)      
            64.33                A|181:OE2 (GLU)      
            64.33                B|181:OE2 (GLU)      
            64.01                B|178:OE2 (GLU)      
            63.84                B|207:C (ILE)        
            63.44                A|181:CG (GLU)       
            63.44                B|181:CG (GLU)       
            63.12                A|14:CZ (TYR)        
            63.12                B|14:CZ (TYR)        
            62.92                A|14:CD2 (TYR)       
            62.92                B|14:CD2 (TYR)       
            62.50                A|23:CE1 (TYR)       
            62.50                B|23:CE1 (TYR)       
            62.21                B|101:CD (PRO)       
            62.21                A|101:CD (PRO)       
            61.68                A|104:CG (LEU)       
            61.68                B|104:CG (LEU)       
            61.29                A|22:CD (LYS)        
            61.29                B|22:CD (LYS)        
            61.25                B|207:CG2 (ILE)      
            60.88                B|14:OH (TYR)        
            60.88                A|14:OH (TYR)        
            60.55                B|237:CE (MET)       
            60.55                A|237:CE (MET)       
            60.11                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        14.031
       162.0     B|90:CD(PRO)        
       149.9     B|19:CD(PRO)        
       141.9     B|9:CZ(ARG)         
       139.2     B|187:CD(PRO)       
       138.4     A|87:CD(PRO)        
       131.9     B|186:C(HIS)        
       130.2     B|216:CD(PRO)       
       124.4     B|89:C(GLU)         
       123.3     B|90:N(PRO)         
       119.4     B|187:N(PRO)        
       119.2     B|216:N(PRO)        
       118.1     B|18:C(VAL)         
       115.9     B|215:C(LEU)        
       115.8     A|89:CG(GLU)        
       112.1     A|90:CD(PRO)        
       109.4     A|89:CD(GLU)        
       106.9     A|86:C(ASP)         
       105.2     B|19:N(PRO)         
       102.9     B|9:NH2(ARG)        
        98.8     A|87:N(PRO)         
        96.2     A|38:CB(PRO)        
        89.5     A|187:CD(PRO)       
        89.0     A|90:CA(PRO)        
        83.3     B|9:NH1(ARG)        
        78.3     A|90:CB(PRO)        
        77.2     B|19:CG(PRO)        
        76.6     A|89:OE2(GLU)       
        75.0     A|187:N(PRO)        
        74.7     A|87:CG(PRO)        
        74.0     B|9:NE(ARG)         
        73.2     A|90:CG(PRO)        
        65.0     A|186:CA(HIS)       
        64.3     B|18:CA(VAL)        
        63.8     A|90:N(PRO)         
        62.8     A|186:C(HIS)        
        62.1     A|187:CA(PRO)       
        60.6     A|89:OE1(GLU)       
        59.4     A|22:CE(LYS)        
        58.9     A|186:O(HIS)        
        58.0     B|22:NZ(LYS)        
        57.6     A|216:CD(PRO)       
        57.1     A|86:O(ASP)         
        57.1     A|38:CA(PRO)        
        55.7     B|87:N(PRO)         
        55.5     B|87:CA(PRO)        
        55.3     A|13:OE1(GLU)       
        55.2     A|38:CG(PRO)        
        54.2     A|10:CD(PRO)        
        52.1     A|22:NZ(LYS)        
        51.8     B|87:CD(PRO)        
        50.0     B|22:CE(LYS)        
        49.8     B|13:CD(GLU)        
        48.2     A|13:CD(GLU)        
        48.2     B|9:CA(ARG)         
        48.0     B|86:C(ASP)         
        46.2     A|11:CD(PRO)        
        43.6     B|89:O(GLU)         
        43.5     B|86:CA(ASP)        
        42.5     A|89:CB(GLU)        
        41.7     B|13:OE2(GLU)       
        41.7     A|283:NZ(LYS)       
        41.6     B|86:O(ASP)         
        40.9     A|87:O(PRO)         
        40.8     A|86:CG(ASP)        
        40.4     B|10:CD(PRO)        
        40.3     B|10:N(PRO)         
        38.6     B|186:O(HIS)        
        38.4     B|186:CA(HIS)       
        36.8     B|215:O(LEU)        
        36.8     A|89:CA(GLU)        
        36.4     A|216:N(PRO)        
        36.3     A|215:C(LEU)        
        36.0     A|89:C(GLU)         
        35.8     B|89:CA(GLU)        
        35.6     A|38:CD(PRO)        
        35.2     A|86:CA(ASP)        
        35.0     B|9:CB(ARG)         
        34.7     A|215:CD2(LEU)      
        34.7     B|204:O(ILE)        
        33.9     A|204:O(ILE)        
        33.4     B|13:CG(GLU)        
        32.7     B|218:O(GLU)        
        32.3     B|89:CG(GLU)        
        31.6     A|90:C(PRO)         
        31.5     A|87:CB(PRO)        
        31.4     B|90:CG(PRO)        
        31.3     A|86:OD1(ASP)       
        31.3     B|215:CA(LEU)       
        31.2     B|10:CA(PRO)        
        30.6     A|89:O(GLU)         
        30.5     A|86:CB(ASP)        
        30.3     B|217:CA(GLU)       
        30.2     B|11:CD(PRO)        
        30.1     A|87:CA(PRO)        
        29.9     A|215:CA(LEU)       
        29.6     A|204:CG2(ILE)      
        29.2     B|216:CA(PRO)       
        28.8     A|11:N(PRO)         
        28.8     A|10:CG(PRO)        
        28.4     A|220:CG(MET)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
