 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0187       0.954      8586.73       1.820
     ANGL bond angles (degs)        6406       2.000        2.78       1.735     38575.20       6.022
     TORS split-harmonic tors       1049       0.000       24.58       1.571         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.58                  3499.66       3.336
     TRIG.onal planes (angs)         110       2.000      0.0061       0.303        20.20       0.184
     PLAN general plane (angs)       666       5.000      0.0584       2.921     28415.99      42.667
     BCORrelations (angs*2)         4718      20.000       3.187       0.544     27912.19       5.916
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5656       4.000                            106736.07
     CHIRAL (gelly semiharmon)       584       5.000                                37.61
     SIM similarity restraint for NCS and/or TARGET                              18150.79
     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                          10.68 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        12 bond lengths. Worst is    11.5 sigs     1.31 Angs A|187:CD=N (PRO)
 WARNING:        64 bond angles.  Worst is    45.9 sigs    32.01 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        38 planes.       Worst is    29.7 sigs     0.59 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       182 idealD contacts. Worst    17.0 sigs     0.44 Angs A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
 WARNING:         1 Bcorrel.      Worst is     5.4 sigs   -45.59 Angs**2 B|9:CA=CB (ARG)

 Weighted rms      0.0187         2.777  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.313       1.474       0.161       0.014      11.469    A|187:CD=N (PRO)
       1.737       1.515      -0.222       0.025      -8.897    B|9:CG=CD (ARG)
       1.733       1.521      -0.212       0.027      -7.840    B|9:CB=CG (ARG)
       1.364       1.474       0.110       0.014       7.823    A|87:CD=N (PRO)
       1.420       1.326      -0.094       0.013      -7.212    B|9:NE=CZ (ARG)
       1.406       1.326      -0.080       0.013      -6.116    B|9:CZ=NH1 (ARG)
       1.683       1.525      -0.158       0.026      -6.095    B|18:CA=C (VAL)
       1.669       1.535      -0.134       0.022      -6.081    A|89:CA=CB (GLU)
       1.604       1.515      -0.089       0.015      -5.943    A|89:CG=CD (GLU)
       1.394       1.474       0.080       0.014       5.732    B|90:CD=N (PRO)
       1.380       1.525       0.145       0.026       5.560    B|155:CA=C (TRP)
       1.329       1.229      -0.100       0.019      -5.288    B|186:C=O (HIS)
       1.408       1.474       0.066       0.014       4.729    B|87:CD=N (PRO)
       1.404       1.525       0.121       0.026       4.656    A|217:CA=C (GLU)
       1.317       1.229      -0.088       0.019      -4.619    B|215:C=O (LEU)
       1.407       1.525       0.118       0.026       4.537    B|217:CA=C (GLU)
       1.370       1.459       0.089       0.020       4.439    B|269:N=CA (THR)
       1.410       1.525       0.115       0.026       4.420    B|31:CA=C (LEU)
       1.373       1.459       0.086       0.020       4.300    A|20:N=CA (LEU)
       1.148       1.229       0.081       0.019       4.254    B|18:C=O (VAL)
       1.635       1.525      -0.110       0.026      -4.226    B|85:CA=C (ASN)
       1.597       1.517      -0.080       0.019      -4.204    A|89:CB=CG (GLU)
       1.543       1.459      -0.084       0.020      -4.189    B|20:N=CA (LEU)
       1.379       1.459       0.080       0.020       4.021    B|218:N=CA (GLU)
       1.424       1.525       0.101       0.026       3.895    B|185:CA=C (THR)
       1.446       1.524       0.078       0.020       3.878    B|101:CA=C (PRO)
       1.425       1.525       0.100       0.026       3.855    A|218:CA=C (GLU)
       1.429       1.525       0.096       0.026       3.688    A|93:CA=C (LEU)
       1.423       1.474       0.051       0.014       3.638    B|10:CD=N (PRO)
       1.162       1.229       0.067       0.019       3.543    A|89:C=O (GLU)
       1.434       1.525       0.091       0.026       3.503    B|94:CA=C (GLU)
       1.434       1.525       0.091       0.026       3.492    A|155:CA=C (TRP)
       1.616       1.525      -0.091       0.026      -3.490    B|20:CA=C (LEU)
       1.388       1.514       0.126       0.037       3.417    A|20:CG=CD1 (LEU)
       1.527       1.459      -0.068       0.020      -3.403    B|9:N=CA (ARG)
       1.452       1.517       0.065       0.019       3.398    B|13:CB=CG (GLU)
       1.390       1.502       0.112       0.033       3.381    B|216:CG=CD (PRO)
       1.411       1.468       0.057       0.017       3.374    A|87:N=CA (PRO)
       1.437       1.525       0.088       0.026       3.371    B|204:CA=C (ILE)
       1.275       1.338       0.063       0.019       3.335    A|215:C(LEU)=A|216:N(PRO)
       1.439       1.525       0.086       0.026       3.304    B|215:CA=C (LEU)
       1.440       1.525       0.085       0.026       3.274    A|20:CA=C (LEU)
       1.276       1.338       0.062       0.019       3.267    B|101:C(PRO)=B|102:N(PRO)
       1.589       1.524      -0.065       0.020      -3.246    A|90:CA=C (PRO)
       1.429       1.474       0.045       0.014       3.234    A|216:CD=N (PRO)
       1.394       1.459       0.065       0.020       3.230    A|242:N=CA (THR)
       1.465       1.535       0.070       0.022       3.188    B|13:CA=CB (GLU)
       1.396       1.459       0.063       0.020       3.169    A|217:N=CA (GLU)
       1.287       1.252      -0.035       0.011      -3.169    A|89:CD=OE1 (GLU)
       1.436       1.521       0.085       0.027       3.163    B|174:CB=CG (GLN)
       1.444       1.525       0.081       0.026       3.099    A|205:CA=C (GLN)
       1.445       1.525       0.080       0.026       3.079    A|204:CA=C (ILE)
       1.400       1.514       0.114       0.037       3.076    A|58:CG=CD2 (LEU)
       1.445       1.525       0.080       0.026       3.066    B|93:CA=C (LEU)
       1.402       1.514       0.112       0.037       3.039    B|58:CG=CD2 (LEU)
       1.602       1.535      -0.067       0.022      -3.026    B|9:CA=CB (ARG)
       1.266       1.336       0.070       0.023       3.025    A|19:C(PRO)=A|20:N(LEU)
       1.436       1.506       0.070       0.023       3.024    B|272:CG=CD (GLN)
       1.461       1.524       0.063       0.021       3.020    A|211:CB=CG1 (VAL)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      32.008     128.400      96.392       2.100      45.901    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      24.898     120.600      95.702       2.200      43.501    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      37.792     128.400      90.608       2.100      43.147    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      39.712     128.400      88.688       2.100      42.232    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      47.869     128.400      80.531       2.100      38.348    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      90.288     128.400      38.112       2.100      18.149    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     136.009     119.300     -16.709       1.500     -11.139    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     139.276     111.000     -28.276       2.700     -10.472    B|186:N=CA=C (HIS)
      84.487     111.000      26.513       2.700       9.819    A|217:N=CA=C (GLU)
      84.982     111.000      26.018       2.700       9.636    B|185:N=CA=C (THR)
     133.320     119.300     -14.020       1.500      -9.346    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      86.123     111.000      24.877       2.700       9.214    B|93:N=CA=C (LEU)
     115.776     120.300       4.524       0.500       9.047    B|9:NE=CZ=NH1 (ARG)
     124.754     120.300      -4.454       0.500      -8.907    B|9:NE=CZ=NH2 (ARG)
     135.847     123.600     -12.247       1.400      -8.748    B|9:CD=NE=CZ (ARG)
      87.563     111.000      23.437       2.700       8.680    B|222:N=CA=C (PHE)
      88.071     111.000      22.929       2.700       8.492    A|204:N=CA=C (ILE)
     102.038     120.600      18.562       2.200       8.437    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      88.494     111.000      22.506       2.700       8.336    B|204:N=CA=C (ILE)
      89.087     111.000      21.913       2.700       8.116    A|242:N=CA=C (THR)
     140.501     121.700     -18.801       2.500      -7.520    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      90.914     111.000      20.086       2.700       7.439    B|218:N=CA=C (GLU)
     140.261     121.700     -18.561       2.500      -7.424    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
      97.469     111.600      14.131       2.000       7.066    B|204:CB=CA=C (ILE)
     138.876     121.700     -17.176       2.500      -6.871    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     138.651     121.700     -16.951       2.500      -6.780    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     102.435     111.700       9.265       1.400       6.618    B|187:CA=N=CD (PRO)
      94.999     112.100      17.101       2.600       6.577    A|87:N=CA=C (PRO)
     129.128     119.300      -9.828       1.500      -6.552    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
     111.625     103.800      -7.825       1.200      -6.521    A|187:CG=CD=N (PRO)
      98.885     117.100      18.215       2.800       6.505    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     128.418     111.000     -17.418       2.700      -6.451    A|122:N=CA=C (LYS)
      95.692     112.100      16.408       2.600       6.311    B|19:N=CA=C (PRO)
     117.158     120.300       3.142       0.500       6.285    B|144:NE=CZ=NH1 (ARG)
     127.821     111.000     -16.821       2.700      -6.230    B|122:N=CA=C (LYS)
     137.149     121.700     -15.449       2.500      -6.180    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      94.317     111.000      16.683       2.700       6.179    B|269:N=CA=C (THR)
     132.733     121.100     -11.633       1.900      -6.123    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     136.942     121.700     -15.242       2.500      -6.097    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     136.896     121.700     -15.196       2.500      -6.078    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     129.184     115.300     -13.884       2.300      -6.036    B|20:CA=CB=CG (LEU)
      96.454     112.100      15.646       2.600       6.018    A|216:N=CA=C (PRO)
      94.961     111.000      16.039       2.700       5.940    B|217:N=CA=C (GLU)
     126.457     113.400     -13.057       2.200      -5.935    B|9:CA=CB=CG (ARG)
     136.433     121.700     -14.733       2.500      -5.893    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     136.313     121.700     -14.613       2.500      -5.845    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     127.992     119.300      -8.692       1.500      -5.795    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     136.154     121.700     -14.454       2.500      -5.782    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     123.190     120.300      -2.890       0.500      -5.781    B|144:NE=CZ=NH2 (ARG)
      95.641     111.000      15.359       2.700       5.689    B|155:N=CA=C (TRP)
     135.380     121.700     -13.680       2.500      -5.472    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     125.679     111.000     -14.679       2.700      -5.437    B|20:N=CA=C (LEU)
     100.738     111.600      10.862       2.000       5.431    A|252:CB=CA=C (ILE)
     135.173     121.700     -13.473       2.500      -5.389    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     111.225     119.300       8.075       1.500       5.383    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     127.218     119.300      -7.918       1.500      -5.279    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
     105.651     117.200      11.549       2.200       5.250    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
     105.710     117.200      11.490       2.200       5.223    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     119.998     110.600      -9.398       1.800      -5.221    B|155:N=CA=CB (TRP)
     134.727     121.700     -13.027       2.500      -5.211    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     117.599     128.400      10.801       2.100       5.144    B|100:C(PRO)=B|101:N(PRO)=B|101:CD(PRO)
     134.420     121.700     -12.720       2.500      -5.088    B|13:C(GLU)=B|14:N(TYR)=B|14:CA(TYR)
     108.185     102.600      -5.585       1.100      -5.077    A|187:N=CA=CB (PRO)
     134.358     121.700     -12.658       2.500      -5.063    A|266:C(THR)=A|267:N(THR)=A|267:CA(THR)
     134.180     121.700     -12.480       2.500      -4.992    A|154:C(THR)=A|155:N(TRP)=A|155:CA(TRP)
     130.543     121.100      -9.443       1.900      -4.970    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     100.482     111.400      10.918       2.200       4.963    A|57:CG1=CB=CG2 (ILE)
     102.617     111.000       8.383       1.700       4.931    A|20:CB=CG=CD1 (LEU)
     118.081     128.400      10.319       2.100       4.914    B|9:C(ARG)=B|10:N(PRO)=B|10:CD(PRO)
     133.965     121.700     -12.265       2.500      -4.906    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     133.920     121.700     -12.220       2.500      -4.888    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     124.225     111.600     -12.625       2.600      -4.856    B|9:CB=CG=CD (ARG)
     133.836     121.700     -12.136       2.500      -4.854    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     133.830     121.700     -12.130       2.500      -4.852    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
     100.723     110.400       9.677       2.000       4.838    B|155:CB=CA=C (TRP)
     133.752     121.700     -12.052       2.500      -4.821    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     106.662     117.200      10.538       2.200       4.790    B|154:CA(THR)=B|154:C(THR)=B|155:N(TRP)
     132.296     122.300      -9.996       2.100      -4.760    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     106.745     117.200      10.455       2.200       4.752    B|217:CA(GLU)=B|217:C(GLU)=B|218:N(GLU)
     106.886     117.200      10.314       2.200       4.688    B|184:CA(ARG)=B|184:C(ARG)=B|185:N(THR)
     133.393     121.700     -11.693       2.500      -4.677    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     106.938     117.200      10.262       2.200       4.664    B|207:CA(ILE)=B|207:C(ILE)=B|208:N(LEU)
     102.368     111.600       9.232       2.000       4.616    B|252:CB=CA=C (ILE)
     105.247     111.700       6.453       1.400       4.610    B|216:CA=N=CD (PRO)
     112.390     119.300       6.910       1.500       4.607    B|29:C(GLY)=B|30:N(PRO)=B|30:CA(PRO)
     117.998     120.300       2.302       0.500       4.603    A|184:NE=CZ=NH2 (ARG)
     126.116     119.300      -6.816       1.500      -4.544    A|29:C(GLY)=A|30:N(PRO)=A|30:CA(PRO)
     132.959     121.700     -11.259       2.500      -4.504    A|13:C(GLU)=A|14:N(TYR)=A|14:CA(TYR)
     125.845     112.400     -13.445       3.000      -4.482    B|223:CB=CG=SD (MET)
     126.005     119.300      -6.705       1.500      -4.470    A|9:C(ARG)=A|10:N(PRO)=A|10:CA(PRO)
     109.893     103.200      -6.693       1.500      -4.462    B|216:CG=CD=N (PRO)
     102.722     111.600       8.878       2.000       4.439    A|204:CB=CA=C (ILE)
     110.699     121.700      11.001       2.500       4.400    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     117.646     111.500      -6.146       1.400      -4.390    B|19:CA=N=CD (PRO)
     107.565     117.200       9.635       2.200       4.379    A|13:CA(GLU)=A|13:C(GLU)=A|14:N(TYR)
     132.602     121.700     -10.902       2.500      -4.361    A|56:C(GLN)=A|57:N(ILE)=A|57:CA(ILE)
     101.786     110.400       8.614       2.000       4.307    B|186:CB=CA=C (HIS)
     107.735     117.200       9.465       2.200       4.302    B|13:CA(GLU)=B|13:C(GLU)=B|14:N(TYR)
     107.774     117.200       9.426       2.200       4.284    B|155:CA(TRP)=B|155:C(TRP)=B|156:N(ASP)
     132.336     121.700     -10.636       2.500      -4.254    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.135      90.000      87.865      20.000       4.393    A|81:CA=CB=CG=CD1 (PHE)
       6.145      90.000      83.855      20.000       4.193    B|53:CA=CB=CG=CD1 (TRP)
       6.275      90.000      83.725      20.000       4.186    B|81:CA=CB=CG=CD1 (PHE)
       6.537      90.000      83.463      20.000       4.173    A|53:CA=CB=CG=CD1 (TRP)
    -170.001     -90.000      80.001      20.000       4.000    A|186:CA=CB=CG=ND1 (HIS)
    -119.597     -60.000      59.597      15.000       3.973    A|234:CA=CB=CG=CD (LYS)
     120.643     180.000      59.357      15.000       3.957    A|147:CA=CB=CG=CD (LYS)
    -119.232     -60.000      59.232      15.000       3.949    A|184:N=CA=CB=CG (ARG)
     121.172     180.000      58.828      15.000       3.922    B|89:N=CA=CB=CG (GLU)
     118.274      60.000     -58.274      15.000      -3.885    B|94:CA=CB=CG=CD (GLU)
    -117.580     -60.000      57.580      15.000       3.839    B|260:CB=CG=SD=CE (MET)
    -122.424    -180.000     -57.576      15.000      -3.838    A|12:N=CA=CB=CG (LEU)
    -117.391     -60.000      57.391      15.000       3.826    A|58:CA=CB=CG=CD2 (LEU)
    -123.016    -180.000     -56.984      15.000      -3.799    A|13:N=CA=CB=CG (GLU)
    -123.417    -180.000     -56.583      15.000      -3.772    A|181:N=CA=CB=CG (GLU)
       3.510      60.000      56.490      15.000       3.766    B|31:CA=CB=CG=CD2 (LEU)
      14.808      90.000      75.192      20.000       3.760    A|139:CA=CB=CG=CD1 (TYR)
     123.654     180.000      56.346      15.000       3.756    B|57:N=CA=CB=CG2 (ILE)
     123.735     180.000      56.265      15.000       3.751    A|204:N=CA=CB=CG2 (ILE)
     123.898     180.000      56.102      15.000       3.740    A|89:CA=CB=CG=CD (GLU)
      15.403      90.000      74.597      20.000       3.730    B|139:CA=CB=CG=CD1 (TYR)
      -4.191     -60.000     -55.809      15.000      -3.721    B|230:CG=CD=CE=NZ (LYS)
    -115.508     -60.000      55.508      15.000       3.701    A|147:N=CA=CB=CG (LYS)
    -124.706    -180.000     -55.294      15.000      -3.686    A|106:CA=CB=CG=CD (LYS)
     125.448     180.000      54.552      15.000       3.637    B|154:N=CA=CB=CG2 (THR)
     125.453     180.000      54.547      15.000       3.636    B|185:N=CA=CB=CG2 (THR)
    -114.100     -60.000      54.100      15.000       3.607    A|121:N=CA=CB=CG (GLN)
     126.017     180.000      53.983      15.000       3.599    B|122:CG=CD=CE=NZ (LYS)
     126.175     180.000      53.825      15.000       3.588    A|94:CA=CB=CG=CD (GLU)
    -126.438    -180.000     -53.562      15.000      -3.571    B|58:CA=CB=CG=CD2 (LEU)
    -126.475    -180.000     -53.525      15.000      -3.568    B|31:N=CA=CB=CG (LEU)
     126.630     180.000      53.370      15.000       3.558    A|111:CA=CB=CG=CD2 (LEU)
    -113.146     -60.000      53.146      15.000       3.543    B|178:N=CA=CB=CG (GLU)
    -126.972    -180.000     -53.028      15.000      -3.535    B|182:CA=CB=CG=CD2 (LEU)
     127.264     180.000      52.736      15.000       3.516    B|147:CA=CB=CG=CD (LYS)
     127.485     180.000      52.515      15.000       3.501    B|111:CA=CB=CG=CD2 (LEU)
    -127.948    -180.000     -52.052      15.000      -3.470    A|151:N=CA=CB=CG (GLU)
    -111.723     -60.000      51.723      15.000       3.448    B|9:N=CA=CB=CG (ARG)
    -128.499    -180.000     -51.501      15.000      -3.433    B|13:CA=CB=CG=CD (GLU)
     128.777     180.000      51.223      15.000       3.415    B|260:CA=CB=CG=SD (MET)
    -129.259    -180.000     -50.741      15.000      -3.383    A|275:CA=CB=CG=CD (ARG)
    -130.191    -180.000     -49.809      15.000      -3.321    B|287:N=CA=CB=SG (CYS)
     130.206     180.000      49.794      15.000       3.320    B|234:CG=CD=CE=NZ (LYS)
    -109.653     -60.000      49.653      15.000       3.310    B|41:CA=CB=CG=CD2 (LEU)
     130.874     180.000      49.126      15.000       3.275    A|266:N=CA=CB=CG2 (THR)
    -130.928    -180.000     -49.072      15.000      -3.271    B|275:CA=CB=CG=CD (ARG)
    -108.938     -60.000      48.938      15.000       3.263    B|104:N=CA=CB=CG (LEU)
    -108.723     -60.000      48.723      15.000       3.248    A|41:CA=CB=CG=CD2 (LEU)
     131.301     180.000      48.699      15.000       3.247    B|289:CA=CB=CG=CD2 (LEU)
     131.361     180.000      48.639      15.000       3.243    B|266:N=CA=CB=CG2 (THR)
    -131.375    -180.000     -48.625      15.000      -3.242    A|287:N=CA=CB=SG (CYS)
    -131.614    -180.000     -48.386      15.000      -3.226    A|186:N=CA=CB=CG (HIS)
     108.246      60.000     -48.246      15.000      -3.216    B|205:CA=CB=CG=CD (GLN)
    -131.803    -180.000     -48.197      15.000      -3.213    A|289:N=CA=CB=CG (LEU)
    -131.890    -180.000     -48.110      15.000      -3.207    A|60:N=CA=CB=CG (MET)
    -131.941    -180.000     -48.059      15.000      -3.204    A|146:N=CA=CB=CG (GLU)
    -132.131    -180.000     -47.869      15.000      -3.191    B|60:N=CA=CB=CG (MET)
    -132.264    -180.000     -47.736      15.000      -3.182    B|20:N=CA=CB=CG (LEU)
    -132.398    -180.000     -47.602      15.000      -3.173    B|242:N=CA=CB=CG2 (THR)
    -107.501     -60.000      47.501      15.000       3.167    A|230:N=CA=CB=CG (LYS)
    -107.498     -60.000      47.498      15.000       3.167    B|209:N=CA=CB=CG (GLU)
    -107.404     -60.000      47.404      15.000       3.160    A|206:CB=CG=CD=CE (LYS)
    -107.385     -60.000      47.385      15.000       3.159    B|206:CB=CG=CD=CE (LYS)
    -132.629    -180.000     -47.371      15.000      -3.158    A|184:CB=CG=CD=NE (ARG)
     107.297      60.000     -47.297      15.000      -3.153    B|209:CA=CB=CG=CD (GLU)
    -133.041    -180.000     -46.959      15.000      -3.131    A|22:N=CA=CB=CG (LYS)
     106.956      60.000     -46.956      15.000      -3.130    A|209:CA=CB=CG=CD (GLU)
     133.209     180.000      46.791      15.000       3.119    A|234:N=CA=CB=CG (LYS)
     133.284     180.000      46.716      15.000       3.114    B|174:CA=CB=CG=CD (GLN)
    -106.548     -60.000      46.548      15.000       3.103    B|186:N=CA=CB=CG (HIS)
    -106.540     -60.000      46.540      15.000       3.103    A|209:N=CA=CB=CG (GLU)
    -133.589    -180.000     -46.411      15.000      -3.094    B|289:N=CA=CB=CG (LEU)
     133.778     180.000      46.222      15.000       3.081    A|223:CB=CG=SD=CE (MET)
     134.255     180.000      45.745      15.000       3.050    B|204:N=CA=CB=CG2 (ILE)
    -134.353    -180.000     -45.647      15.000      -3.043    A|174:N=CA=CB=CG (GLN)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.594       0.020      29.723    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.506       0.020      25.276    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.378       0.020      18.897    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.310       0.020      15.483    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.303       0.020      15.143    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.300       0.020      15.013    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.260       0.020      13.006    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.233       0.020      11.647    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.207       0.020      10.349    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.205       0.020      10.270    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.205       0.020      10.234    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.203       0.020      10.162    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.199       0.020       9.943    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.174       0.020       8.683    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.157       0.020       7.867    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.155       0.020       7.739    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.152       0.020       7.583    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.151       0.020       7.539    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.141       0.020       7.034    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.140       0.020       6.999    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.137       0.020       6.837    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.134       0.020       6.707    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.134       0.020       6.695    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.132       0.020       6.590    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.129       0.020       6.467    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.126       0.020       6.325    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.123       0.020       6.128    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.116       0.020       5.789    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.114       0.020       5.721    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.114       0.020       5.712    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.114       0.020       5.694    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.113       0.020       5.642    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.112       0.020       5.619    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.109       0.020       5.466    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.109       0.020       5.426    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.108       0.020       5.419    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.107       0.020       5.334    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.107       0.020       5.329    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.100       0.020       5.000    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.099       0.020       4.938    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.093       0.020       4.664    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.092       0.020       4.586    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.092       0.020       4.577    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.091       0.020       4.540    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.091       0.020       4.529    B|273:C=B|273:CA=B|273:O=B|274:N=B|274: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       4.346    B|270:C=B|270:CA=B|270:O=B|271:N=B|271:CA
       0.087       0.020       4.329    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.086       0.020       4.317    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.085       0.020       4.230    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.084       0.020       4.215    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.084       0.020       4.195    A|154:C=A|154:CA=A|154:O=A|155:N=A|155:CA
       0.083       0.020       4.164    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.082       0.020       4.122    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.082       0.020       4.119    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.080       0.020       4.009    A|156:C=A|156:CA=A|156:O=A|157:N=A|157:CA
       0.080       0.020       3.985    A|265:C=A|265:CA=A|265:O=A|266:N=A|266:CA
       0.079       0.020       3.966    A|147:C=A|147:CA=A|147:O=A|148:N=A|148:CA
       0.079       0.020       3.952    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.077       0.020       3.867    B|29:C=B|29:CA=B|29:O=B|30:N=B|30:CA=B|30:CD
       0.077       0.020       3.852    B|156:C=B|156:CA=B|156:O=B|157:N=B|157:CA
       0.077       0.020       3.850    A|205:C=A|205:CA=A|205:O=A|206:N=A|206:CA
       0.075       0.020       3.771    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.075       0.020       3.753    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.073       0.020       3.653    B|117:C=B|117:CA=B|117:O=B|118:N=B|118:CA
       0.072       0.020       3.611    B|94:C=B|94:CA=B|94:O=B|95:N=B|95:CA
       0.071       0.020       3.548    B|269:C=B|269:CA=B|269:O=B|270:N=B|270:CA
       0.070       0.020       3.487    A|208:C=A|208:CA=A|208:O=A|209:N=A|209:CA
       0.069       0.020       3.465    A|13:C=A|13:CA=A|13:O=A|14:N=A|14:CA
       0.067       0.020       3.345    A|19:C=A|19:CA=A|19:O=A|20:N=A|20:CA
       0.067       0.020       3.343    A|18:C=A|18:CA=A|18:O=A|19:N=A|19:CA=A|19:CD
       0.065       0.020       3.245    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.062       0.020       3.124    A|95:C=A|95:CA=A|95:O=A|96:N=A|96:CA
       0.061       0.020       3.063    A|268:C=A|268:CA=A|268:O=A|269:N=A|269:CA
       0.061       0.020       3.042    A|219:C=A|219:CA=A|219:O=A|220:N=A|220:CA
       0.060       0.020       3.007    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
       0.436       3.840       3.404       0.200      17.019    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.319       3.670       3.351       0.200      16.755    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.398       3.440       3.042       0.200      15.208    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.569       3.440       2.871       0.200      14.353    A|13:OE1(GLU)=A|22:CE(LYS)
       1.093       3.870       2.777       0.200      13.885    B|18:CA(VAL)=B|19:CG(PRO)
       0.597       3.350       2.753       0.200      13.765    B|13:CD(GLU)=B|22:NZ(LYS)
       0.995       3.670       2.675       0.200      13.375    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.933       3.520       2.587       0.200      12.937    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.146       3.700       2.554       0.200      12.770    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.829       3.350       2.521       0.200      12.606    A|13:CD(GLU)=A|22:NZ(LYS)
       1.158       3.670       2.512       0.200      12.561    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       0.946       3.440       2.494       0.200      12.472    B|13:OE2(GLU)=B|22:CE(LYS)
       1.065       3.550       2.485       0.200      12.425    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.010       3.470       2.460       0.200      12.301    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.844       3.270       2.426       0.200      12.130    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.123       3.520       2.397       0.200      11.987    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.829       3.190       2.361       0.200      11.804    B|186:O(HIS)=B|187:CD(PRO)
       1.483       3.840       2.357       0.200      11.784    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.223       3.570       2.347       0.200      11.733    B|18:CA(VAL)=B|19:CD(PRO)
       0.711       3.040       2.329       0.200      11.647    A|86:O(ASP)=A|87:O(PRO)
       1.197       3.520       2.323       0.200      11.614    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.367       3.670       2.303       0.200      11.517    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.416       3.700       2.284       0.200      11.418    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.387       3.670       2.283       0.200      11.415    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.559       3.840       2.281       0.200      11.407    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.185       3.440       2.255       0.200      11.276    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.111       3.350       2.239       0.200      11.194    A|279:CG(ASP)=A|283:NZ(LYS)
       0.958       3.190       2.232       0.200      11.160    B|215:O(LEU)=B|216:CD(PRO)
       1.439       3.670       2.231       0.200      11.155    A|13:CD(GLU)=A|22:CE(LYS)
       0.605       2.820       2.215       0.200      11.075    A|13:OE2(GLU)=A|22:NZ(LYS)
       0.849       3.040       2.191       0.200      10.957    B|203:O(GLU)=B|204:O(ILE)
       0.874       3.040       2.166       0.200      10.832    A|203:O(GLU)=A|204:O(ILE)
       1.359       3.520       2.161       0.200      10.807    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.377       3.520       2.143       0.200      10.717    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.302       3.440       2.138       0.200      10.688    A|13:OE1(GLU)=A|22:CD(LYS)
       1.755       3.860       2.105       0.200      10.523    A|215:CD2(LEU)=A|220:CG(MET)
       1.812       3.870       2.058       0.200      10.292    B|18:CB(VAL)=B|19:CG(PRO)
       1.626       3.670       2.044       0.200      10.220    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.323       3.350       2.027       0.200      10.134    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.644       3.670       2.026       0.200      10.128    B|13:CD(GLU)=B|22:CE(LYS)
       1.526       3.540       2.014       0.200      10.070    B|204:CG2(ILE)=B|205:N(GLN)
       1.583       3.570       1.987       0.200       9.933    A|86:CA(ASP)=A|87:CD(PRO)
       1.456       3.440       1.984       0.200       9.918    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.569       3.540       1.971       0.200       9.853    A|204:CG2(ILE)=A|205:N(GLN)
       1.879       3.840       1.961       0.200       9.803    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.864       3.820       1.956       0.200       9.782    A|215:CD2(LEU)=A|220:SD(MET)
       1.257       3.200       1.943       0.200       9.714    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.111       3.040       1.929       0.200       9.647    B|92:O(GLY)=B|93:O(LEU)
       1.922       3.840       1.918       0.200       9.588    A|10:CD(PRO)=A|11:CD(PRO)
       0.926       2.820       1.894       0.200       9.472    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.626       3.520       1.894       0.200       9.468    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.151       3.040       1.889       0.200       9.447    A|241:O(THR)=A|242:O(THR)
       1.959       3.840       1.881       0.200       9.407    B|89:CG(GLU)=B|90:CD(PRO)
       1.566       3.440       1.874       0.200       9.368    B|186:O(HIS)=B|187:CG(PRO)
       0.958       2.820       1.862       0.200       9.311    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.715       3.550       1.835       0.200       9.174    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.022       3.840       1.818       0.200       9.090    A|10:CG(PRO)=A|11:CD(PRO)
       2.042       3.860       1.818       0.200       9.089    B|18:CG1(VAL)=B|19:CG(PRO)
       1.542       3.350       1.808       0.200       9.041    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.638       3.440       1.802       0.200       9.008    B|215:O(LEU)=B|216:CG(PRO)
       1.724       3.520       1.796       0.200       8.980    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.066       3.840       1.774       0.200       8.870    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.418       3.190       1.772       0.200       8.859    B|89:O(GLU)=B|90:CD(PRO)
       1.814       3.570       1.756       0.200       8.781    A|215:CA(LEU)=A|216:CD(PRO)
       1.319       3.040       1.721       0.200       8.606    B|216:O(PRO)=B|218:O(GLU)
       2.126       3.840       1.714       0.200       8.572    B|13:CG(GLU)=B|22:CE(LYS)
       1.727       3.440       1.713       0.200       8.567    B|89:O(GLU)=B|90:CG(PRO)
       1.730       3.440       1.710       0.200       8.549    A|185:O(THR)=A|187:CD(PRO)
       1.875       3.570       1.695       0.200       8.476    B|89:CA(GLU)=B|90:CD(PRO)
       1.351       3.040       1.689       0.200       8.447    B|29:O(GLY)=B|30:O(PRO)
       1.684       3.370       1.686       0.200       8.431    B|18:C(VAL)=B|19:CG(PRO)
       1.600       3.270       1.670       0.200       8.349    B|203:C(GLU)=B|204:O(ILE)
       1.543       3.190       1.647       0.200       8.234    B|18:O(VAL)=B|19:CD(PRO)
       1.629       3.270       1.641       0.200       8.206    B|216:C(PRO)=B|218:O(GLU)
       2.040       3.670       1.630       0.200       8.148    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.643       3.270       1.627       0.200       8.134    A|203:C(GLU)=A|204:O(ILE)
       1.912       3.520       1.608       0.200       8.042    B|13:CG(GLU)=B|22:NZ(LYS)
       1.881       3.470       1.589       0.200       7.947    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.851       3.440       1.589       0.200       7.943    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.698       3.270       1.572       0.200       7.862    A|86:O(ASP)=A|87:C(PRO)
       1.883       3.440       1.557       0.200       7.786    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.736       3.270       1.534       0.200       7.669    B|92:C(GLY)=B|93:O(LEU)
       2.346       3.870       1.524       0.200       7.621    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.916       3.440       1.524       0.200       7.620    B|7:O(THR)=B|11:CD(PRO)
       2.152       3.670       1.518       0.200       7.590    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.752       3.270       1.518       0.200       7.590    A|86:C(ASP)=A|87:O(PRO)
       1.545       3.040       1.495       0.200       7.477    B|219:O(THR)=B|222:O(PHE)
       1.550       3.040       1.490       0.200       7.449    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.787       3.270       1.483       0.200       7.413    A|241:C(THR)=A|242:O(THR)
       2.376       3.840       1.464       0.200       7.319    B|89:CB(GLU)=B|90:CD(PRO)
       1.581       3.040       1.459       0.200       7.293    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.394       3.840       1.446       0.200       7.231    A|86:CB(ASP)=A|87:CD(PRO)
       2.397       3.840       1.443       0.200       7.215    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.403       3.840       1.437       0.200       7.185    B|89:CG(GLU)=B|90:CG(PRO)
       2.455       3.890       1.435       0.200       7.177    A|204:CG2(ILE)=A|205:CA(GLN)
       2.408       3.840       1.432       0.200       7.162    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.089       3.520       1.431       0.200       7.155    B|18:N(VAL)=B|19:CD(PRO)
       2.109       3.540       1.431       0.200       7.155    B|215:CD1(LEU)=B|216:N(PRO)
       2.022       3.440       1.418       0.200       7.089    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.024       3.440       1.416       0.200       7.081    A|279:OD2(ASP)=A|283:CE(LYS)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -45.590       0.350      45.940       8.520       5.392    B|9:CA=CB (ARG)
     -58.233       8.150      66.383      13.690       4.849    A|7:CA=CB (THR)
     -37.092       0.350      37.442       8.520       4.395    A|9:CA=CB (ARG)
     -30.638      -3.500      27.138       6.670       4.069    B|9:C(ARG)=B|10:N(PRO)
      -9.605       2.340      11.945       3.480       3.433    B|220:CA=CB (MET)
     -26.358      -3.500      22.858       6.670       3.427    A|9:C(ARG)=A|10:N(PRO)
     -12.071       0.070      12.141       3.610       3.363    B|289:CA=CB (LEU)
     -35.991       8.150      44.141      13.690       3.224    B|219:CA=CB (THR)
     -11.762       3.930      15.692       4.880       3.216    B|243:CA=CB (VAL)
     -11.944       4.740      16.684       5.390       3.095    B|289:CB=CG (LEU)
     -10.932       0.070      11.002       3.610       3.048    B|215:CA=CB (LEU)
 

  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)
             4.99                B|154:O (THR)        
             4.98                A|154:O (THR)        
             4.72                B|289:CD1 (LEU)      
             4.71                A|289:CD1 (LEU)      
             4.59                A|42:CD1 (LEU)       
             4.58                B|42:CD1 (LEU)       
             4.55                A|272:C (GLN)        
             4.47                B|272:C (GLN)        
             4.46                A|76:CE2 (TYR)       
             4.42                B|178:CB (GLU)       
             4.38                B|76:CE2 (TYR)       
             4.10                A|23:O (TYR)         
             4.02                B|23:O (TYR)         
             4.00                A|289:CD2 (LEU)      
             3.97                A|237:O (MET)        
             3.94                B|289:CD2 (LEU)      
             3.93                B|178:O (GLU)        
             3.92                B|237:O (MET)        
             3.74                B|283:CG (LYS)       
             3.66                A|283:CG (LYS)       
             3.60                A|80:O (PRO)         
             3.56                B|80:O (PRO)         
             3.53                A|76:CD2 (TYR)       
             3.50                B|283:CD (LYS)       
             3.48                B|76:CD2 (TYR)       
             3.48                B|128:CG1 (VAL)      
             3.46                A|128:CG1 (VAL)      
             3.38                A|283:CD (LYS)       
             3.29                B|207:CB (ILE)       
             3.21                B|243:CG1 (VAL)      
             3.18                A|270:N (VAL)        
             3.18                A|190:CE2 (TYR)      
             3.18                B|92:CA (GLY)        
             3.17                A|243:CG1 (VAL)      
             3.17                A|44:OD1 (ASN)       
             3.16                B|190:CE2 (TYR)      
             3.16                B|44:OD1 (ASN)       
             3.13                A|183:OG (SER)       
             3.12                A|156:N (ASP)        
             3.10                B|243:CG2 (VAL)      
             3.09                B|207:CD1 (ILE)      
             3.08                A|92:CA (GLY)        
             3.04                A|23:C (TYR)         
             3.03                B|250:CD2 (HIS)      
             3.03                B|180:CE2 (TRP)      
             3.02                A|180:CE2 (TRP)      
             3.00                B|250:CE1 (HIS)      
 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
            98.99                B|23:OH (TYR)        
            98.99                A|23:OH (TYR)        
            98.76                B|35:CG (GLN)        
            98.76                A|35:CG (GLN)        
            95.44                B|177:NE2 (GLN)      
            95.44                A|177:NE2 (GLN)      
            94.53                A|154:CG2 (THR)      
            94.53                B|154:CG2 (THR)      
            93.28                B|177:OE1 (GLN)      
            93.28                A|177:OE1 (GLN)      
            92.18                A|154:OG1 (THR)      
            92.18                B|154:OG1 (THR)      
            91.94                B|26:OE2 (GLU)       
            91.94                A|26:OE2 (GLU)       
            91.44                A|181:OE1 (GLU)      
            91.44                B|181:OE1 (GLU)      
            90.94                A|260:CE (MET)       
            90.94                B|260:CE (MET)       
            89.91                A|234:CG (LYS)       
            89.91                B|234:CG (LYS)       
            89.64                A|260:CG (MET)       
            89.64                B|260:CG (MET)       
            89.07                B|104:CD1 (LEU)      
            89.07                A|104:CD1 (LEU)      
            87.47                B|104:CD2 (LEU)      
            87.47                A|104:CD2 (LEU)      
            86.84                B|35:OE1 (GLN)       
            86.84                A|35:OE1 (GLN)       
            86.82                B|151:OE1 (GLU)      
            86.82                A|151:OE1 (GLU)      
            86.25                B|63:OE1 (GLN)       
            86.25                A|63:OE1 (GLN)       
            84.96                A|181:CD (GLU)       
            84.96                B|181:CD (GLU)       
            84.87                A|7:O (THR)          
            84.53                B|234:CD (LYS)       
            84.53                A|234:CD (LYS)       
            83.79                B|22:CG (LYS)        
            83.79                A|22:CG (LYS)        
            82.50                A|283:NZ (LYS)       
            82.50                B|283:NZ (LYS)       
            81.60                B|207:O (ILE)        
            80.55                B|26:OE1 (GLU)       
            80.55                A|26:OE1 (GLU)       
            78.55                A|35:NE2 (GLN)       
            78.55                B|35:NE2 (GLN)       
            77.06                B|234:NZ (LYS)       
            77.06                A|234:NZ (LYS)       
            76.12                B|22:CE (LYS)        
            76.12                A|22:CE (LYS)        
            74.99                A|180:CZ2 (TRP)      
            74.99                B|180:CZ2 (TRP)      
            73.16                B|63:NE2 (GLN)       
            73.16                A|63:NE2 (GLN)       
            72.72                A|156:OD1 (ASP)      
            72.72                B|156:OD1 (ASP)      
            72.12                B|99:OG1 (THR)       
            72.12                A|99:OG1 (THR)       
            71.92                B|283:CE (LYS)       
            71.92                A|283:CE (LYS)       
            71.76                A|7:CA (THR)         
            69.43                A|234:CE (LYS)       
            69.43                B|234:CE (LYS)       
            69.36                A|7:C (THR)          
            68.91                A|14:CE2 (TYR)       
            68.91                B|14:CE2 (TYR)       
            65.85                A|14:CE1 (TYR)       
            65.85                B|14:CE1 (TYR)       
            65.48                A|183:O (SER)        
            65.26                B|178:OE1 (GLU)      
            65.23                A|272:O (GLN)        
            65.23                B|272:O (GLN)        
            64.41                B|156:CG (ASP)       
            64.41                A|156:CG (ASP)       
            64.19                B|156:OD2 (ASP)      
            64.19                A|156:OD2 (ASP)      
            64.15                B|181:OE2 (GLU)      
            64.15                A|181:OE2 (GLU)      
            63.95                B|178:OE2 (GLU)      
            63.58                B|207:C (ILE)        
            63.28                A|181:CG (GLU)       
            63.28                B|181:CG (GLU)       
            62.91                A|14:CZ (TYR)        
            62.91                B|14:CZ (TYR)        
            62.84                A|14:CD2 (TYR)       
            62.84                B|14:CD2 (TYR)       
            61.91                B|23:CE1 (TYR)       
            61.91                A|23:CE1 (TYR)       
            61.41                B|22:CD (LYS)        
            61.41                A|22:CD (LYS)        
            61.13                A|104:CG (LEU)       
            61.13                B|104:CG (LEU)       
            61.01                B|207:CG2 (ILE)      
            60.71                B|14:OH (TYR)        
            60.71                A|14:OH (TYR)        
            60.10                B|178:CD (GLU)       
            60.03                A|237:CE (MET)       
            60.03                B|237:CE (MET)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        13.800
       156.4     B|90:CD(PRO)        
       147.6     B|19:CD(PRO)        
       136.9     A|87:CD(PRO)        
       136.0     B|187:CD(PRO)       
       129.9     B|186:C(HIS)        
       125.1     B|216:CD(PRO)       
       122.1     B|89:C(GLU)         
       118.6     B|90:N(PRO)         
       117.2     B|187:N(PRO)        
       116.3     A|89:CG(GLU)        
       116.3     B|18:C(VAL)         
       115.6     B|216:N(PRO)        
       114.7     B|215:C(LEU)        
       114.5     B|9:CZ(ARG)         
       110.7     A|89:CD(GLU)        
       110.7     A|90:CD(PRO)        
       105.3     A|86:C(ASP)         
       102.6     B|19:N(PRO)         
        98.4     A|38:CB(PRO)        
        97.2     A|87:N(PRO)         
        90.7     B|9:NH2(ARG)        
        89.7     A|187:CD(PRO)       
        88.1     A|90:CA(PRO)        
        78.9     A|90:CB(PRO)        
        77.4     A|89:OE2(GLU)       
        76.8     B|19:CG(PRO)        
        76.0     A|187:N(PRO)        
        74.7     A|87:CG(PRO)        
        74.1     A|90:CG(PRO)        
        71.2     B|9:NH1(ARG)        
        65.9     B|18:CA(VAL)        
        63.1     A|186:CA(HIS)       
        62.2     A|90:N(PRO)         
        62.2     A|186:C(HIS)        
        61.8     A|187:CA(PRO)       
        61.3     A|89:OE1(GLU)       
        59.6     A|22:CE(LYS)        
        58.6     B|22:NZ(LYS)        
        58.4     A|186:O(HIS)        
        57.9     A|86:O(ASP)         
        57.8     A|38:CA(PRO)        
        55.6     A|13:OE1(GLU)       
        55.4     A|38:CG(PRO)        
        53.9     A|216:CD(PRO)       
        52.6     A|22:NZ(LYS)        
        52.5     B|87:CA(PRO)        
        52.0     B|87:N(PRO)         
        50.8     B|9:NE(ARG)         
        50.6     A|10:CD(PRO)        
        50.3     B|22:CE(LYS)        
        50.1     B|13:CD(GLU)        
        48.5     A|13:CD(GLU)        
        47.4     B|86:C(ASP)         
        46.8     B|87:CD(PRO)        
        45.1     B|89:O(GLU)         
        44.1     B|9:CA(ARG)         
        44.0     A|11:CD(PRO)        
        42.7     A|89:CB(GLU)        
        42.2     B|13:OE2(GLU)       
        42.2     B|86:CA(ASP)        
        41.5     A|283:NZ(LYS)       
        41.1     A|86:CG(ASP)        
        40.9     A|87:O(PRO)         
        40.2     B|86:O(ASP)         
        39.8     B|186:O(HIS)        
        37.9     B|215:O(LEU)        
        36.3     A|86:CA(ASP)        
        35.8     B|10:N(PRO)         
        35.7     B|186:CA(HIS)       
        35.7     A|38:CD(PRO)        
        35.7     A|215:C(LEU)        
        35.2     A|89:CA(GLU)        
        35.0     A|89:C(GLU)         
        35.0     A|215:CD2(LEU)      
        34.7     B|204:O(ILE)        
        34.4     B|10:CD(PRO)        
        33.8     A|204:O(ILE)        
        33.8     A|216:N(PRO)        
        33.5     B|13:CG(GLU)        
        33.4     B|89:CA(GLU)        
        32.8     B|218:O(GLU)        
        32.8     B|89:CG(GLU)        
        32.2     A|90:C(PRO)         
        31.7     B|9:CB(ARG)         
        31.6     A|86:OD1(ASP)       
        30.7     A|86:CB(ASP)        
        30.5     A|87:CB(PRO)        
        30.3     A|87:CA(PRO)        
        29.8     A|89:O(GLU)         
        29.6     A|204:CG2(ILE)      
        29.4     B|90:CG(PRO)        
        29.0     B|215:CA(LEU)       
        28.5     B|9:C(ARG)          
        28.4     B|204:CG2(ILE)      
        28.2     B|204:C(ILE)        
        28.1     B|216:CA(PRO)       
        28.0     A|220:CG(MET)       
        27.9     B|216:O(PRO)        
        27.7     B|93:O(LEU)         
        27.6     A|215:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
