 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0197       1.004      9511.43       2.016
     ANGL bond angles (degs)        6406       2.000        2.92       1.823     42581.96       6.647
     TORS split-harmonic tors       1049       0.000       24.62       1.573         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.62                  3504.94       3.341
     TRIG.onal planes (angs)         110       2.000      0.0059       0.295        19.18       0.174
     PLAN general plane (angs)       666       5.000      0.0613       3.064     31268.14      46.949
     BCORrelations (angs*2)         4718      20.000       3.754       0.641     38711.41       8.205
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5657       4.000                            109214.83
     CHIRAL (gelly semiharmon)       584       5.000                                35.56
     SIM similarity restraint for NCS and/or TARGET                              19332.68
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                          11.13 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:        70 bond angles.  Worst is    48.1 sigs    27.42 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        40 planes.       Worst is    30.5 sigs     0.61 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       190 idealD contacts. Worst    17.3 sigs     0.39 Angs A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
 WARNING:         3 Bcorrel.      Worst is     6.4 sigs   -53.89 Angs**2 B|9:CA=CB (ARG)

 Weighted rms      0.0197         2.918  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.326       1.474       0.148       0.014      10.576    A|187:CD=N (PRO)
       1.758       1.515      -0.243       0.025      -9.722    B|9:CG=CD (ARG)
       1.740       1.521      -0.219       0.027      -8.126    B|9:CB=CG (ARG)
       1.423       1.326      -0.097       0.013      -7.469    B|9:NE=CZ (ARG)
       1.421       1.326      -0.095       0.013      -7.332    B|9:CZ=NH2 (ARG)
       1.372       1.474       0.102       0.014       7.252    A|87:CD=N (PRO)
       1.566       1.460      -0.106       0.017      -6.223    B|9:CD=NE (ARG)
       1.601       1.515      -0.086       0.015      -5.733    A|89:CG=CD (GLU)
       1.376       1.525       0.149       0.026       5.725    B|155:CA=C (TRP)
       1.658       1.535      -0.123       0.022      -5.585    A|89:CA=CB (GLU)
       1.400       1.474       0.074       0.014       5.286    B|87:CD=N (PRO)
       1.402       1.474       0.072       0.014       5.166    B|90:CD=N (PRO)
       1.356       1.459       0.103       0.020       5.132    B|269:N=CA (THR)
       1.554       1.459      -0.095       0.020      -4.770    B|20:N=CA (LEU)
       1.430       1.524       0.094       0.020       4.682    B|101:CA=C (PRO)
       1.367       1.459       0.092       0.020       4.594    A|20:N=CA (LEU)
       1.604       1.517      -0.087       0.019      -4.573    A|89:CB=CG (GLU)
       1.406       1.525       0.119       0.026       4.561    B|31:CA=C (LEU)
       1.268       1.326       0.058       0.013       4.439    B|9:CZ=NH1 (ARG)
       1.313       1.229      -0.084       0.019      -4.399    B|186:C=O (HIS)
       1.411       1.525       0.114       0.026       4.396    B|217:CA=C (GLU)
       1.411       1.525       0.114       0.026       4.381    A|217:CA=C (GLU)
       1.639       1.525      -0.114       0.026      -4.377    B|18:CA=C (VAL)
       1.637       1.525      -0.112       0.026      -4.315    B|85:CA=C (ASN)
       1.414       1.525       0.111       0.026       4.282    B|185:CA=C (THR)
       1.542       1.459      -0.083       0.020      -4.125    B|186:N=CA (HIS)
       1.272       1.326       0.054       0.013       4.119    B|144:CZ=NH1 (ARG)
       1.421       1.525       0.104       0.026       4.008    A|218:CA=C (GLU)
       1.442       1.524       0.082       0.021       3.907    A|211:CB=CG1 (VAL)
       1.626       1.525      -0.101       0.026      -3.884    B|20:CA=C (LEU)
       1.302       1.229      -0.073       0.019      -3.820    B|215:C=O (LEU)
       1.426       1.525       0.099       0.026       3.819    A|93:CA=C (LEU)
       1.383       1.459       0.076       0.020       3.798    B|218:N=CA (GLU)
       1.158       1.229       0.071       0.019       3.761    B|18:C=O (VAL)
       1.447       1.517       0.070       0.019       3.698    B|13:CB=CG (GLU)
       1.334       1.389       0.055       0.015       3.696    B|14:CD2=CE2 (TYR)
       1.423       1.474       0.051       0.014       3.639    B|10:CD=N (PRO)
       1.431       1.525       0.094       0.026       3.601    A|155:CA=C (TRP)
       1.432       1.525       0.093       0.026       3.577    B|94:CA=C (GLU)
       1.407       1.468       0.061       0.017       3.564    A|87:N=CA (PRO)
       1.462       1.544       0.082       0.023       3.548    A|204:CA=CB (ILE)
       1.451       1.524       0.073       0.021       3.484    A|123:CB=CG2 (VAL)
       1.390       1.459       0.069       0.020       3.464    A|242:N=CA (THR)
       1.386       1.514       0.128       0.037       3.454    A|20:CG=CD1 (LEU)
       1.426       1.474       0.048       0.014       3.442    A|216:CD=N (PRO)
       1.436       1.525       0.089       0.026       3.439    B|204:CA=C (ILE)
       1.528       1.459      -0.069       0.020      -3.434    B|9:N=CA (ARG)
       1.614       1.525      -0.089       0.026      -3.430    B|186:CA=C (HIS)
       1.429       1.521       0.092       0.027       3.423    B|174:CB=CG (GLN)
       1.391       1.459       0.068       0.020       3.404    A|217:N=CA (GLU)
       1.274       1.338       0.064       0.019       3.393    B|101:C(PRO)=B|102:N(PRO)
       1.453       1.524       0.071       0.021       3.359    B|123:CB=CG2 (VAL)
       1.608       1.535      -0.073       0.022      -3.299    B|9:CA=CB (ARG)
       1.582       1.513      -0.069       0.021      -3.292    A|156:CB=CG (ASP)
       1.276       1.338       0.062       0.019       3.288    A|215:C(LEU)=A|216:N(PRO)
       1.393       1.459       0.066       0.020       3.286    B|93:N=CA (LEU)
       1.469       1.544       0.075       0.023       3.269    B|252:CA=CB (ILE)
       1.633       1.506      -0.127       0.039      -3.265    B|19:CB=CG (PRO)
       1.276       1.338       0.062       0.019       3.264    A|86:C(ASP)=A|87:N(PRO)
       1.424       1.512       0.088       0.027       3.249    B|19:CG=CD (PRO)
       1.441       1.525       0.084       0.026       3.214    A|20:CA=C (LEU)
       1.434       1.521       0.087       0.027       3.213    A|174:CB=CG (GLN)
       1.396       1.514       0.118       0.037       3.191    A|58:CG=CD2 (LEU)
       1.476       1.533       0.057       0.018       3.190    A|187:CA=CB (PRO)
       1.433       1.506       0.073       0.023       3.177    B|272:CG=CD (GLN)
       1.286       1.252      -0.034       0.011      -3.098    A|89:CD=OE1 (GLU)
       1.469       1.515       0.046       0.015       3.095    A|94:CG=CD (GLU)
       1.459       1.524       0.065       0.021       3.092    B|123:CB=CG1 (VAL)
       1.400       1.514       0.114       0.037       3.091    B|58:CG=CD2 (LEU)
       1.521       1.468      -0.053       0.017      -3.089    A|30:N=CA (PRO)
       1.459       1.524       0.065       0.021       3.088    A|123:CB=CG1 (VAL)
       1.563       1.486      -0.077       0.025      -3.086    A|283:CE=NZ (LYS)
       1.366       1.326      -0.040       0.013      -3.070    B|144:CZ=NH2 (ARG)
       1.439       1.521       0.082       0.027       3.055    B|272:CB=CG (GLN)
       1.343       1.389       0.046       0.015       3.048    B|190:CD2=CE2 (TYR)
       1.280       1.338       0.058       0.019       3.033    B|89:C(GLU)=B|90:N(PRO)
       1.467       1.512       0.045       0.015       3.002    A|14:CB=CG (TYR)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      27.421     128.400     100.979       2.100      48.085    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      20.226     120.600     100.374       2.200      45.625    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      32.873     128.400      95.527       2.100      45.489    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      35.463     128.400      92.937       2.100      44.256    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      43.878     128.400      84.522       2.100      40.249    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      87.110     128.400      41.290       2.100      19.662    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     111.611     120.300       8.689       0.500      17.378    B|9:NE=CZ=NH2 (ARG)
     128.813     120.300      -8.513       0.500     -17.026    B|9:NE=CZ=NH1 (ARG)
     126.214     120.300      -5.914       0.500     -11.829    B|144:NE=CZ=NH1 (ARG)
     114.521     120.300       5.779       0.500      11.559    B|144:NE=CZ=NH2 (ARG)
     139.562     111.000     -28.562       2.700     -10.579    B|186:N=CA=C (HIS)
      83.140     111.000      27.860       2.700      10.319    A|217:N=CA=C (GLU)
     134.769     119.300     -15.469       1.500     -10.313    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      84.696     111.000      26.304       2.700       9.742    B|185:N=CA=C (THR)
      85.276     111.000      25.724       2.700       9.527    B|93:N=CA=C (LEU)
      86.993     111.000      24.007       2.700       8.892    B|222:N=CA=C (PHE)
      87.527     111.000      23.473       2.700       8.694    A|204:N=CA=C (ILE)
      87.888     111.000      23.112       2.700       8.560    B|204:N=CA=C (ILE)
     101.998     120.600      18.602       2.200       8.456    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      88.323     111.000      22.677       2.700       8.399    A|242:N=CA=C (THR)
     131.783     119.300     -12.483       1.500      -8.322    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     116.369     120.300       3.931       0.500       7.862    A|144:NE=CZ=NH2 (ARG)
     116.409     120.300       3.891       0.500       7.782    A|184:NE=CZ=NH1 (ARG)
     124.157     120.300      -3.857       0.500      -7.714    A|144:NE=CZ=NH1 (ARG)
      91.118     111.000      19.882       2.700       7.364    B|218:N=CA=C (GLU)
      97.025     111.600      14.575       2.000       7.287    B|204:CB=CA=C (ILE)
     139.555     121.700     -17.855       2.500      -7.142    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     129.816     119.300     -10.516       1.500      -7.011    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
     139.209     121.700     -17.509       2.500      -7.003    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     129.464     111.000     -18.464       2.700      -6.838    A|122:N=CA=C (LYS)
      94.372     112.100      17.728       2.600       6.818    A|87:N=CA=C (PRO)
     123.648     120.300      -3.348       0.500      -6.696    A|184:NE=CZ=NH2 (ARG)
      93.134     111.000      17.866       2.700       6.617    B|217:N=CA=C (GLU)
     128.615     111.000     -17.615       2.700      -6.524    B|122:N=CA=C (LYS)
      98.846     117.100      18.254       2.800       6.519    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     133.469     121.100     -12.369       1.900      -6.510    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     137.965     121.700     -16.265       2.500      -6.506    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     137.631     121.700     -15.931       2.500      -6.373    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
      93.984     111.000      17.016       2.700       6.302    B|269:N=CA=C (THR)
     129.670     115.300     -14.370       2.300      -6.248    B|20:CA=CB=CG (LEU)
     111.208     103.800      -7.408       1.200      -6.174    A|187:CG=CD=N (PRO)
      96.464     112.100      15.636       2.600       6.014    B|19:N=CA=C (PRO)
     136.565     121.700     -14.865       2.500      -5.946    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     116.010     128.400      12.390       2.100       5.900    B|9:C(ARG)=B|10:N(PRO)=B|10:CD(PRO)
     136.291     121.700     -14.591       2.500      -5.836    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     136.258     121.700     -14.558       2.500      -5.823    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     100.042     111.600      11.558       2.000       5.779    A|252:CB=CA=C (ILE)
     127.960     119.300      -8.660       1.500      -5.774    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     126.068     113.400     -12.668       2.200      -5.758    B|9:CA=CB=CG (ARG)
     136.009     121.700     -14.309       2.500      -5.724    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.286     112.100      14.814       2.600       5.698    A|216:N=CA=C (PRO)
     104.679     117.200      12.521       2.200       5.691    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     126.329     111.000     -15.329       2.700      -5.677    B|20:N=CA=C (LEU)
     101.352     111.000       9.648       1.700       5.676    A|20:CB=CG=CD1 (LEU)
      95.707     111.000      15.293       2.700       5.664    B|155:N=CA=C (TRP)
     110.833     119.300       8.467       1.500       5.645    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     116.628     128.400      11.772       2.100       5.606    B|100:C(PRO)=B|101:N(PRO)=B|101:CD(PRO)
     135.695     121.700     -13.995       2.500      -5.598    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     120.566     110.600      -9.966       1.800      -5.537    B|155:N=CA=CB (TRP)
     105.040     117.200      12.160       2.200       5.527    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
     135.248     121.700     -13.548       2.500      -5.419    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     135.003     121.700     -13.303       2.500      -5.321    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
      99.808     111.400      11.592       2.200       5.269    A|57:CG1=CB=CG2 (ILE)
     105.738     117.200      11.462       2.200       5.210    B|154:CA(THR)=B|154:C(THR)=B|155:N(TRP)
     134.638     121.700     -12.938       2.500      -5.175    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     105.872     117.200      11.328       2.200       5.149    B|207:CA(ILE)=B|207:C(ILE)=B|208:N(LEU)
     105.894     117.200      11.306       2.200       5.139    B|184:CA(ARG)=B|184:C(ARG)=B|185:N(THR)
     118.654     111.500      -7.154       1.400      -5.110    B|19:CA=N=CD (PRO)
     100.232     110.400      10.168       2.000       5.084    B|155:CB=CA=C (TRP)
     111.682     119.300       7.618       1.500       5.078    B|29:C(GLY)=B|30:N(PRO)=B|30:CA(PRO)
     132.792     122.300     -10.492       2.100      -4.996    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     134.164     121.700     -12.464       2.500      -4.986    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     134.120     121.700     -12.420       2.500      -4.968    A|266:C(THR)=A|267:N(THR)=A|267:CA(THR)
     134.027     121.700     -12.327       2.500      -4.931    B|13:C(GLU)=B|14:N(TYR)=B|14:CA(TYR)
     133.999     121.700     -12.299       2.500      -4.920    A|154:C(THR)=A|155:N(TRP)=A|155:CA(TRP)
     124.258     111.600     -12.658       2.600      -4.868    B|9:CB=CG=CD (ARG)
     106.573     117.200      10.627       2.200       4.831    A|13:CA(GLU)=A|13:C(GLU)=A|14:N(TYR)
     101.983     111.600       9.617       2.000       4.808    B|252:CB=CA=C (ILE)
     130.215     121.100      -9.115       1.900      -4.797    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     133.609     121.700     -11.909       2.500      -4.764    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     126.436     119.300      -7.136       1.500      -4.757    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
     106.755     117.200      10.445       2.200       4.748    B|217:CA(GLU)=B|217:C(GLU)=B|218:N(GLU)
     106.824     117.200      10.376       2.200       4.716    B|13:CA(GLU)=B|13:C(GLU)=B|14:N(TYR)
     133.441     121.700     -11.741       2.500      -4.697    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     126.427     112.400     -14.027       3.000      -4.676    B|223:CB=CG=SD (MET)
     133.380     121.700     -11.680       2.500      -4.672    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
     133.365     121.700     -11.665       2.500      -4.666    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     126.213     119.300      -6.913       1.500      -4.609    A|29:C(GLY)=A|30:N(PRO)=A|30:CA(PRO)
     107.125     117.200      10.075       2.200       4.579    B|155:CA(TRP)=B|155:C(TRP)=B|156:N(ASP)
     133.106     121.700     -11.406       2.500      -4.562    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     122.165     111.700     -10.465       2.300      -4.550    A|283:CD=CE=NZ (LYS)
     107.318     117.200       9.882       2.200       4.492    B|146:CA(GLU)=B|146:C(GLU)=B|147:N(LYS)
     105.416     111.700       6.284       1.400       4.488    B|187:CA=N=CD (PRO)
      99.531     111.600      12.069       2.700       4.470    B|185:CB=CA=C (THR)
     107.390     117.200       9.810       2.200       4.459    B|116:CA(GLN)=B|116:C(GLN)=B|117:N(THR)
     132.837     121.700     -11.137       2.500      -4.455    A|56:C(GLN)=A|57:N(ILE)=A|57:CA(ILE)
     102.711     111.600       8.889       2.000       4.445    A|204:CB=CA=C (ILE)
     107.503     117.200       9.697       2.200       4.408    B|272:CA(GLN)=B|272:C(GLN)=B|273:N(ASN)
     132.674     121.700     -10.974       2.500      -4.390    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     129.700     122.700      -7.000       1.600      -4.375    A|217:O(GLU)=A|217:C(GLU)=A|218:N(GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.127      90.000      87.873      20.000       4.394    A|81:CA=CB=CG=CD1 (PHE)
       6.118      90.000      83.882      20.000       4.194    B|53:CA=CB=CG=CD1 (TRP)
       6.227      90.000      83.773      20.000       4.189    B|81:CA=CB=CG=CD1 (PHE)
       6.552      90.000      83.448      20.000       4.172    A|53:CA=CB=CG=CD1 (TRP)
    -170.108     -90.000      80.108      20.000       4.005    A|186:CA=CB=CG=ND1 (HIS)
    -119.533     -60.000      59.533      15.000       3.969    A|234:CA=CB=CG=CD (LYS)
     120.681     180.000      59.319      15.000       3.955    A|147:CA=CB=CG=CD (LYS)
    -119.292     -60.000      59.292      15.000       3.953    A|184:N=CA=CB=CG (ARG)
     121.473     180.000      58.527      15.000       3.902    B|89:N=CA=CB=CG (GLU)
     118.107      60.000     -58.107      15.000      -3.874    B|94:CA=CB=CG=CD (GLU)
    -121.920    -180.000     -58.080      15.000      -3.872    A|12:N=CA=CB=CG (LEU)
    -117.438     -60.000      57.438      15.000       3.829    A|58:CA=CB=CG=CD2 (LEU)
    -117.344     -60.000      57.344      15.000       3.823    B|260:CB=CG=SD=CE (MET)
    -122.668    -180.000     -57.332      15.000      -3.822    A|13:N=CA=CB=CG (GLU)
     123.190     180.000      56.810      15.000       3.787    A|204:N=CA=CB=CG2 (ILE)
       3.362      60.000      56.638      15.000       3.776    B|31:CA=CB=CG=CD2 (LEU)
     123.468     180.000      56.532      15.000       3.769    B|57:N=CA=CB=CG2 (ILE)
    -123.601    -180.000     -56.399      15.000      -3.760    A|181:N=CA=CB=CG (GLU)
      14.835      90.000      75.165      20.000       3.758    A|139:CA=CB=CG=CD1 (TYR)
     123.673     180.000      56.327      15.000       3.755    B|185:N=CA=CB=CG2 (THR)
    -116.283     -60.000      56.283      15.000       3.752    A|147:N=CA=CB=CG (LYS)
      15.428      90.000      74.572      20.000       3.729    B|139:CA=CB=CG=CD1 (TYR)
      -4.246     -60.000     -55.754      15.000      -3.717    B|230:CG=CD=CE=NZ (LYS)
     124.334     180.000      55.666      15.000       3.711    A|89:CA=CB=CG=CD (GLU)
    -115.481     -60.000      55.481      15.000       3.699    A|121:N=CA=CB=CG (GLN)
    -124.741    -180.000     -55.259      15.000      -3.684    A|106:CA=CB=CG=CD (LYS)
     125.982     180.000      54.018      15.000       3.601    B|122:CG=CD=CE=NZ (LYS)
     126.135     180.000      53.865      15.000       3.591    B|154:N=CA=CB=CG2 (THR)
     126.290     180.000      53.710      15.000       3.581    A|94:CA=CB=CG=CD (GLU)
     126.339     180.000      53.661      15.000       3.577    A|111:CA=CB=CG=CD2 (LEU)
    -126.459    -180.000     -53.541      15.000      -3.569    B|31:N=CA=CB=CG (LEU)
    -126.703    -180.000     -53.297      15.000      -3.553    B|58:CA=CB=CG=CD2 (LEU)
     126.719     180.000      53.281      15.000       3.552    B|147:CA=CB=CG=CD (LYS)
    -126.769    -180.000     -53.231      15.000      -3.549    B|182:CA=CB=CG=CD2 (LEU)
    -113.161     -60.000      53.161      15.000       3.544    B|178:N=CA=CB=CG (GLU)
     127.212     180.000      52.788      15.000       3.519    B|111:CA=CB=CG=CD2 (LEU)
    -127.519    -180.000     -52.481      15.000      -3.499    A|151:N=CA=CB=CG (GLU)
    -112.208     -60.000      52.208      15.000       3.481    B|9:N=CA=CB=CG (ARG)
    -128.561    -180.000     -51.439      15.000      -3.429    B|13:CA=CB=CG=CD (GLU)
     129.077     180.000      50.923      15.000       3.395    B|260:CA=CB=CG=SD (MET)
    -129.275    -180.000     -50.725      15.000      -3.382    A|275:CA=CB=CG=CD (ARG)
     130.162     180.000      49.838      15.000       3.323    B|234:CG=CD=CE=NZ (LYS)
    -130.200    -180.000     -49.800      15.000      -3.320    B|287:N=CA=CB=SG (CYS)
    -109.664     -60.000      49.664      15.000       3.311    B|41:CA=CB=CG=CD2 (LEU)
     130.395     180.000      49.605      15.000       3.307    A|266:N=CA=CB=CG2 (THR)
    -130.773    -180.000     -49.227      15.000      -3.282    B|275:CA=CB=CG=CD (ARG)
    -109.174     -60.000      49.174      15.000       3.278    B|104:N=CA=CB=CG (LEU)
     130.879     180.000      49.121      15.000       3.275    B|289:CA=CB=CG=CD2 (LEU)
    -130.938    -180.000     -49.062      15.000      -3.271    A|186:N=CA=CB=CG (HIS)
    -130.941    -180.000     -49.059      15.000      -3.271    B|20:N=CA=CB=CG (LEU)
    -108.862     -60.000      48.862      15.000       3.257    A|41:CA=CB=CG=CD2 (LEU)
     131.223     180.000      48.777      15.000       3.252    B|266:N=CA=CB=CG2 (THR)
    -131.382    -180.000     -48.618      15.000      -3.241    A|289:N=CA=CB=CG (LEU)
    -131.425    -180.000     -48.575      15.000      -3.238    A|287:N=CA=CB=SG (CYS)
    -131.660    -180.000     -48.340      15.000      -3.223    A|146:N=CA=CB=CG (GLU)
     108.276      60.000     -48.276      15.000      -3.218    B|205:CA=CB=CG=CD (GLN)
    -131.835    -180.000     -48.165      15.000      -3.211    A|60:N=CA=CB=CG (MET)
    -132.118    -180.000     -47.882      15.000      -3.192    B|60:N=CA=CB=CG (MET)
    -107.474     -60.000      47.474      15.000       3.165    A|230:N=CA=CB=CG (LYS)
    -132.528    -180.000     -47.472      15.000      -3.165    B|242:N=CA=CB=CG2 (THR)
    -107.411     -60.000      47.411      15.000       3.161    B|206:CB=CG=CD=CE (LYS)
    -107.385     -60.000      47.385      15.000       3.159    A|206:CB=CG=CD=CE (LYS)
     107.370      60.000     -47.370      15.000      -3.158    B|209:CA=CB=CG=CD (GLU)
    -107.115     -60.000      47.115      15.000       3.141    B|186:N=CA=CB=CG (HIS)
     133.027     180.000      46.973      15.000       3.132    A|234:N=CA=CB=CG (LYS)
     106.950      60.000     -46.950      15.000      -3.130    A|209:CA=CB=CG=CD (GLU)
    -133.167    -180.000     -46.833      15.000      -3.122    A|22:N=CA=CB=CG (LYS)
     133.265     180.000      46.735      15.000       3.116    B|204:N=CA=CB=CG2 (ILE)
     133.352     180.000      46.648      15.000       3.110    B|174:CA=CB=CG=CD (GLN)
    -133.373    -180.000     -46.627      15.000      -3.108    A|184:CB=CG=CD=NE (ARG)
     133.643     180.000      46.357      15.000       3.090    A|223:CB=CG=SD=CE (MET)
    -133.704    -180.000     -46.296      15.000      -3.086    B|289:N=CA=CB=CG (LEU)
    -133.704    -180.000     -46.296      15.000      -3.086    A|174:N=CA=CB=CG (GLN)
    -106.228     -60.000      46.228      15.000       3.082    B|209:N=CA=CB=CG (GLU)
    -105.707     -60.000      45.707      15.000       3.047    A|209:N=CA=CB=CG (GLU)
     134.560     180.000      45.440      15.000       3.029    A|116:N=CA=CB=CG (GLN)
     134.791     180.000      45.209      15.000       3.014    A|252:CA=CB=CG1=CD1 (ILE)
    -105.075     -60.000      45.075      15.000       3.005    B|111:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.611       0.020      30.536    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.538       0.020      26.901    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.407       0.020      20.371    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.322       0.020      16.123    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.296       0.020      14.804    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.290       0.020      14.512    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.280       0.020      13.977    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.247       0.020      12.336    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.226       0.020      11.282    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.222       0.020      11.092    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.218       0.020      10.909    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.215       0.020      10.728    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.201       0.020      10.033    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.182       0.020       9.119    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.166       0.020       8.291    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.165       0.020       8.260    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.161       0.020       8.060    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.154       0.020       7.691    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.150       0.020       7.493    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.147       0.020       7.335    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.146       0.020       7.276    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.144       0.020       7.213    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.143       0.020       7.137    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.142       0.020       7.077    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.141       0.020       7.060    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.135       0.020       6.755    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.131       0.020       6.566    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.125       0.020       6.248    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.125       0.020       6.228    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.123       0.020       6.134    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.121       0.020       6.075    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.121       0.020       6.046    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.120       0.020       5.984    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.118       0.020       5.915    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.117       0.020       5.861    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.116       0.020       5.804    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.111       0.020       5.546    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.108       0.020       5.417    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.108       0.020       5.397    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.107       0.020       5.362    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.099       0.020       4.943    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.098       0.020       4.891    B|273:C=B|273:CA=B|273:O=B|274:N=B|274:CA
       0.097       0.020       4.850    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.095       0.020       4.774    B|270:C=B|270:CA=B|270:O=B|271:N=B|271:CA
       0.095       0.020       4.748    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.093       0.020       4.646    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.092       0.020       4.616    A|154:C=A|154:CA=A|154:O=A|155:N=A|155:CA
       0.092       0.020       4.614    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.091       0.020       4.568    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.088       0.020       4.410    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.087       0.020       4.362    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.087       0.020       4.348    A|156:C=A|156:CA=A|156:O=A|157:N=A|157:CA
       0.087       0.020       4.348    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.087       0.020       4.334    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.086       0.020       4.316    A|265:C=A|265:CA=A|265:O=A|266:N=A|266:CA
       0.086       0.020       4.299    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.086       0.020       4.284    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.085       0.020       4.246    A|147:C=A|147:CA=A|147:O=A|148:N=A|148:CA
       0.084       0.020       4.192    B|29:C=B|29:CA=B|29:O=B|30:N=B|30:CA=B|30:CD
       0.082       0.020       4.124    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.082       0.020       4.123    B|156:C=B|156:CA=B|156:O=B|157:N=B|157:CA
       0.081       0.020       4.064    A|205:C=A|205:CA=A|205:O=A|206:N=A|206:CA
       0.079       0.020       3.957    B|117:C=B|117:CA=B|117:O=B|118:N=B|118:CA
       0.079       0.020       3.946    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.078       0.020       3.923    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.078       0.020       3.886    B|94:C=B|94:CA=B|94:O=B|95:N=B|95:CA
       0.077       0.020       3.862    B|269:C=B|269:CA=B|269:O=B|270:N=B|270:CA
       0.076       0.020       3.798    A|208:C=A|208:CA=A|208:O=A|209:N=A|209:CA
       0.075       0.020       3.765    A|13:C=A|13:CA=A|13:O=A|14:N=A|14:CA
       0.072       0.020       3.605    A|19:C=A|19:CA=A|19:O=A|20:N=A|20:CA
       0.071       0.020       3.540    A|18:C=A|18:CA=A|18:O=A|19:N=A|19:CA=A|19:CD
       0.068       0.020       3.417    A|95:C=A|95:CA=A|95:O=A|96:N=A|96:CA
       0.067       0.020       3.363    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.066       0.020       3.309    A|219:C=A|219:CA=A|219:O=A|220:N=A|220:CA
       0.066       0.020       3.297    B|218:C=B|218:CA=B|218:O=B|219:N=B|219:CA
       0.064       0.020       3.210    A|221:C=A|221:CA=A|221:O=A|222:N=A|222:CA
       0.063       0.020       3.152    A|268:C=A|268:CA=A|268:O=A|269:N=A|269:CA
       0.063       0.020       3.150    A|72:C=A|72:CA=A|72:O=A|73:N=A|73:CA
       0.063       0.020       3.141    A|93:C=A|93:CA=A|93:O=A|94:N=A|94:CA
       0.063       0.020       3.136    A|273:C=A|273:CA=A|273:O=A|274:N=A|274:CA
       0.062       0.020       3.085    B|116:C=B|116:CA=B|116:O=B|117:N=B|117:CA
       0.061       0.020       3.065    A|260:C=A|260:CA=A|260:O=A|261:N=A|261:CA
       0.061       0.020       3.063    B|115:C=B|115:CA=B|115:O=B|116:N=B|116:CA
       0.060       0.020       3.014    B|100:C=B|100:CA=B|100:O=B|101:N=B|101:CA=B|101:CD
       0.060       0.020       3.013    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
       0.060       0.020       3.002    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.386       3.840       3.454       0.200      17.271    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.269       3.670       3.401       0.200      17.004    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.391       3.440       3.049       0.200      15.244    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.534       3.440       2.906       0.200      14.530    A|13:OE1(GLU)=A|22:CE(LYS)
       1.050       3.870       2.820       0.200      14.099    B|18:CA(VAL)=B|19:CG(PRO)
       0.576       3.350       2.774       0.200      13.872    B|13:CD(GLU)=B|22:NZ(LYS)
       0.989       3.670       2.681       0.200      13.403    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.906       3.520       2.614       0.200      13.069    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.110       3.700       2.590       0.200      12.948    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.995       3.550       2.555       0.200      12.773    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.126       3.670       2.544       0.200      12.720    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       0.817       3.350       2.533       0.200      12.664    A|13:CD(GLU)=A|22:NZ(LYS)
       0.915       3.440       2.525       0.200      12.626    B|13:OE2(GLU)=B|22:CE(LYS)
       0.974       3.470       2.496       0.200      12.482    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.829       3.270       2.441       0.200      12.204    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.083       3.520       2.437       0.200      12.184    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.678       3.040       2.362       0.200      11.809    A|86:O(ASP)=A|87:O(PRO)
       1.482       3.840       2.358       0.200      11.790    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.346       3.700       2.354       0.200      11.769    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.842       3.190       2.348       0.200      11.741    B|186:O(HIS)=B|187:CD(PRO)
       1.185       3.520       2.335       0.200      11.676    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.242       3.570       2.328       0.200      11.642    B|18:CA(VAL)=B|19:CD(PRO)
       1.514       3.840       2.326       0.200      11.632    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.358       3.670       2.312       0.200      11.558    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.161       3.440       2.279       0.200      11.394    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.073       3.350       2.277       0.200      11.384    A|279:CG(ASP)=A|283:NZ(LYS)
       1.405       3.670       2.265       0.200      11.325    A|13:CD(GLU)=A|22:CE(LYS)
       0.949       3.190       2.241       0.200      11.204    B|215:O(LEU)=B|216:CD(PRO)
       0.589       2.820       2.231       0.200      11.155    A|13:OE2(GLU)=A|22:NZ(LYS)
       0.821       3.040       2.219       0.200      11.097    B|203:O(GLU)=B|204:O(ILE)
       0.840       3.040       2.200       0.200      11.000    A|203:O(GLU)=A|204:O(ILE)
       1.491       3.670       2.179       0.200      10.896    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.342       3.520       2.178       0.200      10.888    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.279       3.440       2.161       0.200      10.804    A|13:OE1(GLU)=A|22:CD(LYS)
       1.360       3.520       2.160       0.200      10.802    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.721       3.860       2.139       0.200      10.695    A|215:CD2(LEU)=A|220:CG(MET)
       1.772       3.870       2.098       0.200      10.492    B|18:CB(VAL)=B|19:CG(PRO)
       1.288       3.350       2.062       0.200      10.310    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.620       3.670       2.050       0.200      10.252    B|13:CD(GLU)=B|22:CE(LYS)
       1.491       3.540       2.049       0.200      10.245    B|204:CG2(ILE)=B|205:N(GLN)
       1.628       3.670       2.042       0.200      10.209    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.571       3.570       1.999       0.200       9.995    A|86:CA(ASP)=A|87:CD(PRO)
       1.543       3.540       1.997       0.200       9.983    A|204:CG2(ILE)=A|205:N(GLN)
       1.450       3.440       1.990       0.200       9.952    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.832       3.820       1.988       0.200       9.940    A|215:CD2(LEU)=A|220:SD(MET)
       1.867       3.840       1.973       0.200       9.866    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.076       3.040       1.964       0.200       9.820    B|92:O(GLY)=B|93:O(LEU)
       1.899       3.840       1.941       0.200       9.705    A|10:CD(PRO)=A|11:CD(PRO)
       1.279       3.200       1.921       0.200       9.606    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.119       3.040       1.921       0.200       9.603    A|241:O(THR)=A|242:O(THR)
       1.529       3.440       1.911       0.200       9.557    B|186:O(HIS)=B|187:CG(PRO)
       1.944       3.840       1.896       0.200       9.480    B|89:CG(GLU)=B|90:CD(PRO)
       1.625       3.520       1.895       0.200       9.475    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.928       2.820       1.892       0.200       9.460    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.631       3.520       1.889       0.200       9.445    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       0.942       2.820       1.878       0.200       9.390    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.982       3.840       1.858       0.200       9.288    A|10:CG(PRO)=A|11:CD(PRO)
       1.601       3.440       1.839       0.200       9.193    B|215:O(LEU)=B|216:CG(PRO)
       2.029       3.860       1.831       0.200       9.157    B|18:CG1(VAL)=B|19:CG(PRO)
       1.519       3.350       1.831       0.200       9.155    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.737       3.550       1.813       0.200       9.064    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.765       3.570       1.805       0.200       9.027    A|215:CA(LEU)=A|216:CD(PRO)
       2.040       3.840       1.800       0.200       8.999    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.397       3.190       1.793       0.200       8.963    B|89:O(GLU)=B|90:CD(PRO)
       1.677       3.440       1.763       0.200       8.815    A|185:O(THR)=A|187:CD(PRO)
       1.629       3.370       1.741       0.200       8.707    B|18:C(VAL)=B|19:CG(PRO)
       1.699       3.440       1.741       0.200       8.704    B|89:O(GLU)=B|90:CG(PRO)
       2.100       3.840       1.740       0.200       8.698    B|13:CG(GLU)=B|22:CE(LYS)
       1.833       3.570       1.737       0.200       8.685    B|89:CA(GLU)=B|90:CD(PRO)
       1.303       3.040       1.737       0.200       8.684    B|216:O(PRO)=B|218:O(GLU)
       1.466       3.190       1.724       0.200       8.619    B|18:O(VAL)=B|19:CD(PRO)
       1.321       3.040       1.719       0.200       8.595    B|29:O(GLY)=B|30:O(PRO)
       1.569       3.270       1.701       0.200       8.503    B|203:C(GLU)=B|204:O(ILE)
       1.587       3.270       1.683       0.200       8.415    B|216:C(PRO)=B|218:O(GLU)
       2.002       3.670       1.668       0.200       8.338    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.611       3.270       1.659       0.200       8.297    A|203:C(GLU)=A|204:O(ILE)
       1.879       3.520       1.641       0.200       8.205    B|13:CG(GLU)=B|22:NZ(LYS)
       1.862       3.470       1.608       0.200       8.040    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.671       3.270       1.599       0.200       7.993    A|86:O(ASP)=A|87:C(PRO)
       1.844       3.440       1.596       0.200       7.978    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.857       3.440       1.583       0.200       7.917    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.703       3.270       1.567       0.200       7.833    B|92:C(GLY)=B|93:O(LEU)
       2.317       3.870       1.553       0.200       7.764    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.738       3.270       1.532       0.200       7.659    A|86:C(ASP)=A|87:O(PRO)
       1.914       3.440       1.526       0.200       7.632    B|7:O(THR)=B|11:CD(PRO)
       1.759       3.270       1.511       0.200       7.554    A|241:C(THR)=A|242:O(THR)
       1.533       3.040       1.507       0.200       7.537    B|219:O(THR)=B|222:O(PHE)
       1.533       3.040       1.507       0.200       7.534    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.343       3.840       1.497       0.200       7.486    B|89:CB(GLU)=B|90:CD(PRO)
       1.570       3.040       1.470       0.200       7.351    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.374       3.840       1.466       0.200       7.331    B|89:CG(GLU)=B|90:CG(PRO)
       2.078       3.540       1.462       0.200       7.311    B|215:CD1(LEU)=B|216:N(PRO)
       2.429       3.890       1.461       0.200       7.305    A|204:CG2(ILE)=A|205:CA(GLN)
       2.381       3.840       1.459       0.200       7.297    A|86:CB(ASP)=A|87:CD(PRO)
       2.384       3.840       1.456       0.200       7.279    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.993       3.440       1.447       0.200       7.237    A|279:OD2(ASP)=A|283:CE(LYS)
       2.395       3.840       1.445       0.200       7.227    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.003       3.440       1.437       0.200       7.185    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.237       3.670       1.433       0.200       7.165    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.453       3.870       1.417       0.200       7.083    B|18:CB(VAL)=B|19:CD(PRO)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -53.894       0.350      54.244       8.520       6.367    B|9:CA=CB (ARG)
     -44.093       0.350      44.443       8.520       5.216    A|9:CA=CB (ARG)
     -62.714       8.150      70.864      13.690       5.176    A|7:CA=CB (THR)
      24.851      -1.540     -26.391       5.600      -4.713    B|10:CD=N (PRO)
     -18.846       4.740      23.586       5.390       4.376    B|289:CB=CG (LEU)
     -20.012       4.450      24.462       5.870       4.167    B|10:CB=CG (PRO)
     -19.190      -0.220      18.970       4.690       4.045    B|89:N=CA (GLU)
     -16.722       4.740      21.462       5.390       3.982    B|215:CB=CG (LEU)
      20.096      -1.540     -21.636       5.600      -3.864    B|90:CD=N (PRO)
     -28.935      -3.500      25.435       6.670       3.813    B|9:C(ARG)=B|10:N(PRO)
      19.549      -1.540     -21.089       5.600      -3.766    A|10:CD=N (PRO)
      19.544      -1.540     -21.084       5.600      -3.765    B|87:CD=N (PRO)
     -15.435       4.740      20.175       5.390       3.743    A|215:CB=CG (LEU)
      19.209      -1.540     -20.749       5.600      -3.705    B|11:CD=N (PRO)
     -12.278       3.650      15.928       4.350       3.662    B|220:CB=CG (MET)
     -14.773       4.740      19.513       5.390       3.620    B|247:CB=CG (LEU)
     -16.669       4.450      21.119       5.870       3.598    B|87:CB=CG (PRO)
     -16.396       4.450      20.846       5.870       3.551    B|90:CB=CG (PRO)
     -16.552      -0.220      16.332       4.690       3.482    B|289:N=CA (LEU)
     -39.341       8.150      47.491      13.690       3.469    B|219:CA=CB (THR)
      17.721      -1.540     -19.261       5.600      -3.440    B|216:CD=N (PRO)
     -16.221      -0.220      16.001       4.690       3.412    B|218:N=CA (GLU)
      28.978       3.720     -25.258       7.440      -3.395    B|87:CA=C (PRO)
     -28.449       0.350      28.799       8.520       3.380    B|72:CA=CB (ARG)
     -15.890      -0.220      15.670       4.690       3.341    B|217:N=CA (GLU)
     -12.120       3.930      16.050       4.880       3.289    B|243:CA=CB (VAL)
      16.819      -1.540     -18.359       5.600      -3.278    A|216:CD=N (PRO)
     -14.589       4.450      19.039       5.870       3.243    A|10:CB=CG (PRO)
     -25.070      -3.500      21.570       6.670       3.234    A|9:C(ARG)=A|10:N(PRO)
     -15.241      -0.220      15.021       4.690       3.203    B|215:N=CA (LEU)
     -14.341       4.450      18.791       5.870       3.201    B|11:CB=CG (PRO)
     -15.197      -0.220      14.977       4.690       3.193    B|220:N=CA (MET)
     -12.441       4.740      17.181       5.390       3.188    A|247:CB=CG (LEU)
     -14.186       4.450      18.636       5.870       3.175    B|216:CB=CG (PRO)
     -12.843       1.570      14.413       4.540       3.175    B|222:CB=CG (PHE)
     -14.983      -0.220      14.763       4.690       3.148    A|217:N=CA (GLU)
     -14.969      -0.220      14.749       4.690       3.145    A|218:N=CA (GLU)
     -14.878      -0.220      14.658       4.690       3.125    B|247:N=CA (LEU)
     -26.267       0.350      26.617       8.520       3.124    A|72:CA=CB (ARG)
     -31.294      10.490      41.784      13.570       3.079    B|89:CB=CG (GLU)
     -11.043       3.930      14.973       4.880       3.068    A|243:CA=CB (VAL)
      -9.627       3.650      13.277       4.350       3.052    A|220:CB=CG (MET)
     -13.314       4.450      17.764       5.870       3.026    A|216:CB=CG (PRO)
     -23.649      -3.500      20.149       6.670       3.021    B|10:C(PRO)=B|11:N(PRO)
     -14.345      -0.220      14.125       4.690       3.012    A|215:N=CA (LEU)
 

  Have      0 atom centres with inverted chirality and 
            3 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             4.89                B|154:O (THR)        
             4.86                A|154:O (THR)        
             4.48                A|272:C (GLN)        
             4.39                A|76:CE2 (TYR)       
             4.38                B|289:CD1 (LEU)      
             4.38                B|272:C (GLN)        
             4.38                A|289:CD1 (LEU)      
             4.35                A|42:CD1 (LEU)       
             4.34                B|42:CD1 (LEU)       
             4.32                B|76:CE2 (TYR)       
             4.25                B|178:CB (GLU)       
             3.91                A|289:CD2 (LEU)      
             3.86                A|237:O (MET)        
             3.85                B|289:CD2 (LEU)      
             3.81                B|237:O (MET)        
             3.79                B|178:O (GLU)        
             3.75                A|23:O (TYR)         
             3.72                B|128:CG1 (VAL)      
             3.70                A|128:CG1 (VAL)      
             3.69                A|76:CD2 (TYR)       
             3.69                A|44:OD1 (ASN)       
             3.68                B|44:OD1 (ASN)       
             3.67                B|23:O (TYR)         
             3.63                B|76:CD2 (TYR)       
             3.60                A|80:O (PRO)         
             3.56                B|283:CG (LYS)       
             3.55                B|80:O (PRO)         
             3.52                A|190:CE2 (TYR)      
             3.49                B|190:CE2 (TYR)      
             3.47                A|283:CG (LYS)       
             3.38                B|283:CD (LYS)       
             3.24                A|283:CD (LYS)       
             3.20                A|23:C (TYR)         
             3.19                B|207:CB (ILE)       
             3.19                B|190:OH (TYR)       
             3.18                B|180:CB (TRP)       
             3.15                A|180:CB (TRP)       
             3.14                B|23:C (TYR)         
             3.14                A|190:OH (TYR)       
             3.12                B|92:CA (GLY)        
             3.08                B|243:CG1 (VAL)      
             3.07                A|270:N (VAL)        
             3.05                A|156:N (ASP)        
             3.03                B|250:CD2 (HIS)      
             3.03                A|243:CG1 (VAL)      
             3.03                A|92:CA (GLY)        
             3.01                B|180:CE2 (TRP)      
             3.00                A|180:CE2 (TRP)      
 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
            98.84                A|23:OH (TYR)        
            98.84                B|23:OH (TYR)        
            98.71                A|35:CG (GLN)        
            98.71                B|35:CG (GLN)        
            95.52                B|177:NE2 (GLN)      
            95.52                A|177:NE2 (GLN)      
            94.51                B|154:CG2 (THR)      
            94.51                A|154:CG2 (THR)      
            93.34                B|177:OE1 (GLN)      
            93.34                A|177:OE1 (GLN)      
            92.12                B|154:OG1 (THR)      
            92.12                A|154:OG1 (THR)      
            91.95                B|26:OE2 (GLU)       
            91.95                A|26:OE2 (GLU)       
            91.63                A|181:OE1 (GLU)      
            91.63                B|181:OE1 (GLU)      
            91.03                B|260:CE (MET)       
            91.03                A|260:CE (MET)       
            90.06                B|234:CG (LYS)       
            90.06                A|234:CG (LYS)       
            89.89                B|260:CG (MET)       
            89.89                A|260:CG (MET)       
            89.17                A|104:CD1 (LEU)      
            89.17                B|104:CD1 (LEU)      
            87.48                A|104:CD2 (LEU)      
            87.48                B|104:CD2 (LEU)      
            87.24                B|151:OE1 (GLU)      
            87.24                A|151:OE1 (GLU)      
            86.80                B|35:OE1 (GLN)       
            86.80                A|35:OE1 (GLN)       
            86.27                A|63:OE1 (GLN)       
            86.27                B|63:OE1 (GLN)       
            84.94                B|181:CD (GLU)       
            84.94                A|181:CD (GLU)       
            84.87                A|7:O (THR)          
            84.64                A|234:CD (LYS)       
            84.64                B|234:CD (LYS)       
            83.98                B|22:CG (LYS)        
            83.98                A|22:CG (LYS)        
            82.84                A|283:NZ (LYS)       
            82.84                B|283:NZ (LYS)       
            81.73                B|207:O (ILE)        
            80.57                A|26:OE1 (GLU)       
            80.57                B|26:OE1 (GLU)       
            78.59                B|35:NE2 (GLN)       
            78.59                A|35:NE2 (GLN)       
            78.00                B|180:CZ2 (TRP)      
            78.00                A|180:CZ2 (TRP)      
            77.14                B|234:NZ (LYS)       
            77.14                A|234:NZ (LYS)       
            76.03                B|22:CE (LYS)        
            76.03                A|22:CE (LYS)        
            73.62                B|63:NE2 (GLN)       
            73.62                A|63:NE2 (GLN)       
            73.48                A|156:OD1 (ASP)      
            73.48                B|156:OD1 (ASP)      
            72.69                B|283:CE (LYS)       
            72.69                A|283:CE (LYS)       
            72.27                A|99:OG1 (THR)       
            72.27                B|99:OG1 (THR)       
            71.79                A|7:CA (THR)         
            69.65                B|234:CE (LYS)       
            69.65                A|234:CE (LYS)       
            69.40                A|7:C (THR)          
            68.94                A|14:CE2 (TYR)       
            68.94                B|14:CE2 (TYR)       
            67.57                B|14:CE1 (TYR)       
            67.57                A|14:CE1 (TYR)       
            66.04                B|272:O (GLN)        
            66.04                A|272:O (GLN)        
            65.39                A|183:O (SER)        
            65.24                B|178:OE1 (GLU)      
            65.06                B|156:CG (ASP)       
            65.06                A|156:CG (ASP)       
            64.82                B|156:OD2 (ASP)      
            64.82                A|156:OD2 (ASP)      
            64.71                A|101:CD (PRO)       
            64.71                B|101:CD (PRO)       
            64.49                A|181:OE2 (GLU)      
            64.49                B|181:OE2 (GLU)      
            64.10                B|207:C (ILE)        
            64.08                B|178:OE2 (GLU)      
            63.62                A|181:CG (GLU)       
            63.62                B|181:CG (GLU)       
            63.36                A|14:CZ (TYR)        
            63.36                B|14:CZ (TYR)        
            63.17                B|23:CE1 (TYR)       
            63.17                A|23:CE1 (TYR)       
            63.04                A|14:CD2 (TYR)       
            63.04                B|14:CD2 (TYR)       
            62.28                A|104:CG (LEU)       
            62.28                B|104:CG (LEU)       
            61.50                B|207:CG2 (ILE)      
            61.15                B|22:CD (LYS)        
            61.15                A|22:CD (LYS)        
            61.11                B|237:CE (MET)       
            61.11                A|237:CE (MET)       
            61.08                B|14:OH (TYR)        
            61.08                A|14:OH (TYR)        
            60.13                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        14.279
       169.6     B|90:CD(PRO)        
       152.3     B|19:CD(PRO)        
       142.7     B|187:CD(PRO)       
       140.7     A|87:CD(PRO)        
       136.6     B|216:CD(PRO)       
       135.1     B|186:C(HIS)        
       130.8     B|89:C(GLU)         
       130.6     B|9:CZ(ARG)         
       130.3     B|90:N(PRO)         
       124.3     B|216:N(PRO)        
       122.4     B|187:N(PRO)        
       120.2     B|18:C(VAL)         
       120.0     B|215:C(LEU)        
       115.5     A|89:CG(GLU)        
       114.0     A|90:CD(PRO)        
       108.4     A|86:C(ASP)         
       108.2     A|89:CD(GLU)        
       108.0     B|19:N(PRO)         
       102.2     B|9:NH2(ARG)        
       101.0     A|87:N(PRO)         
        96.3     A|38:CB(PRO)        
        90.4     A|187:CD(PRO)       
        89.8     A|90:CA(PRO)        
        80.0     B|9:NH1(ARG)        
        77.7     B|19:CG(PRO)        
        77.5     A|90:CB(PRO)        
        75.8     A|87:CG(PRO)        
        75.7     A|89:OE2(GLU)       
        75.3     A|187:N(PRO)        
        73.0     A|90:CG(PRO)        
        70.0     B|9:NE(ARG)         
        65.8     A|90:N(PRO)         
        65.4     A|186:CA(HIS)       
        63.3     A|186:C(HIS)        
        62.7     B|18:CA(VAL)        
        62.5     A|216:CD(PRO)       
        62.0     A|187:CA(PRO)       
        60.8     B|87:N(PRO)         
        59.9     A|89:OE1(GLU)       
        59.3     A|22:CE(LYS)        
        59.1     A|10:CD(PRO)        
        58.9     A|186:O(HIS)        
        58.7     B|87:CD(PRO)        
        57.7     A|38:CA(PRO)        
        57.4     B|22:NZ(LYS)        
        56.8     B|87:CA(PRO)        
        56.2     A|86:O(ASP)         
        55.0     A|13:OE1(GLU)       
        54.0     A|38:CG(PRO)        
        52.9     B|9:CA(ARG)         
        51.5     A|22:NZ(LYS)        
        49.8     B|22:CE(LYS)        
        49.6     B|13:CD(GLU)        
        49.0     A|11:CD(PRO)        
        48.9     B|86:C(ASP)         
        48.5     B|10:CD(PRO)        
        47.9     A|13:CD(GLU)        
        47.4     B|10:N(PRO)         
        45.1     B|86:CA(ASP)        
        43.3     B|86:O(ASP)         
        42.6     B|89:CA(GLU)        
        42.2     B|89:O(GLU)         
        41.8     A|283:NZ(LYS)       
        41.4     A|89:CB(GLU)        
        41.3     B|13:OE2(GLU)       
        41.0     A|87:O(PRO)         
        40.6     A|86:CG(ASP)        
        40.3     A|216:N(PRO)        
        39.7     B|186:CA(HIS)       
        39.5     A|89:CA(GLU)        
        39.1     A|215:C(LEU)        
        38.5     B|90:CG(PRO)        
        38.2     B|9:CB(ARG)         
        37.8     A|89:C(GLU)         
        37.6     B|186:O(HIS)        
        36.4     B|217:CA(GLU)       
        35.9     B|215:O(LEU)        
        35.1     B|11:CD(PRO)        
        34.7     B|204:O(ILE)        
        34.6     A|10:CG(PRO)        
        34.5     A|215:CD2(LEU)      
        34.4     A|38:CD(PRO)        
        34.1     A|86:CA(ASP)        
        34.0     A|204:O(ILE)        
        33.7     B|13:CG(GLU)        
        33.2     B|89:CG(GLU)        
        32.9     B|10:CA(PRO)        
        32.7     B|218:O(GLU)        
        32.5     A|87:CB(PRO)        
        32.5     B|215:CA(LEU)       
        32.2     A|220:CG(MET)       
        32.0     A|11:N(PRO)         
        31.5     A|89:O(GLU)         
        31.3     A|215:CA(LEU)       
        31.2     A|90:C(PRO)         
        31.1     A|86:OD1(ASP)       
        30.4     A|86:CB(ASP)        
        29.8     A|204:CG2(ILE)      
        29.7     A|9:CA(ARG)         
        29.7     B|216:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
