 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0213       1.087     11146.98       2.363
     ANGL bond angles (degs)        6406       2.000        3.00       1.872     44888.41       7.007
     TORS split-harmonic tors       1049       0.000       24.60       1.572         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.60                  3502.61       3.339
     TRIG.onal planes (angs)         110       2.000      0.0059       0.295        19.21       0.175
     PLAN general plane (angs)       666       5.000      0.0607       3.034     30648.98      46.019
     BCORrelations (angs*2)         4718      20.000       7.765       1.325    165641.01      35.108
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5656       4.000                            108974.25
     CHIRAL (gelly semiharmon)       584       5.000                                41.70
     SIM similarity restraint for NCS and/or TARGET                              19286.55
     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                          11.12 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        17 bond lengths. Worst is    14.7 sigs     1.27 Angs A|187:CD=N (PRO)
 WARNING:        73 bond angles.  Worst is    47.5 sigs    28.58 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        40 planes.       Worst is    29.8 sigs     0.60 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:        99 Bcorrel.      Worst is    13.8 sigs    50.42 Angs**2 B|89:CA=CB (GLU)

 Weighted rms      0.0213         2.996  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.269       1.474       0.205       0.014      14.651    A|187:CD=N (PRO)
       1.489       1.326      -0.163       0.013     -12.533    B|9:NE=CZ (ARG)
       1.185       1.326       0.141       0.013      10.821    B|9:CZ=NH2 (ARG)
       1.338       1.474       0.136       0.014       9.703    A|87:CD=N (PRO)
       1.754       1.515      -0.239       0.025      -9.563    B|9:CG=CD (ARG)
       1.446       1.326      -0.120       0.013      -9.268    B|9:CZ=NH1 (ARG)
       1.741       1.521      -0.220       0.027      -8.143    B|9:CB=CG (ARG)
       1.363       1.474       0.111       0.014       7.942    B|87:CD=N (PRO)
       1.380       1.474       0.094       0.014       6.689    B|90:CD=N (PRO)
       1.243       1.326       0.083       0.013       6.369    B|144:CZ=NH2 (ARG)
       1.671       1.535      -0.136       0.022      -6.165    A|89:CA=CB (GLU)
       1.606       1.515      -0.091       0.015      -6.068    A|89:CG=CD (GLU)
       1.340       1.229      -0.111       0.019      -5.839    B|186:C=O (HIS)
       1.374       1.525       0.151       0.026       5.793    B|155:CA=C (TRP)
       1.658       1.525      -0.133       0.026      -5.115    B|18:CA=C (VAL)
       1.403       1.474       0.071       0.014       5.096    B|10:CD=N (PRO)
       1.358       1.459       0.101       0.020       5.066    B|269:N=CA (THR)
       1.405       1.474       0.069       0.014       4.958    A|216:CD=N (PRO)
       1.323       1.229      -0.094       0.019      -4.936    B|215:C=O (LEU)
       1.554       1.459      -0.095       0.020      -4.774    B|20:N=CA (LEU)
       1.365       1.459       0.094       0.020       4.685    A|20:N=CA (LEU)
       1.404       1.525       0.121       0.026       4.646    B|31:CA=C (LEU)
       1.404       1.525       0.121       0.026       4.637    A|217:CA=C (GLU)
       1.141       1.229       0.088       0.019       4.617    B|18:C=O (VAL)
       1.433       1.524       0.091       0.020       4.542    B|101:CA=C (PRO)
       1.301       1.252      -0.049       0.011      -4.446    A|89:CD=OE1 (GLU)
       1.410       1.525       0.115       0.026       4.410    B|217:CA=C (GLU)
       1.638       1.525      -0.113       0.026      -4.355    B|85:CA=C (ASN)
       1.598       1.517      -0.081       0.019      -4.270    A|89:CB=CG (GLU)
       1.299       1.252      -0.047       0.011      -4.262    B|13:CD=OE2 (GLU)
       1.381       1.326      -0.055       0.013      -4.207    B|144:CZ=NH1 (ARG)
       1.416       1.474       0.058       0.014       4.171    A|10:CD=N (PRO)
       1.419       1.525       0.106       0.026       4.062    B|185:CA=C (THR)
       1.461       1.533       0.072       0.018       4.004    A|187:CA=CB (PRO)
       1.381       1.459       0.078       0.020       3.914    B|218:N=CA (GLU)
       1.534       1.468      -0.066       0.017      -3.901    A|30:N=CA (PRO)
       1.424       1.525       0.101       0.026       3.894    A|218:CA=C (GLU)
       1.424       1.525       0.101       0.026       3.882    A|93:CA=C (LEU)
       1.265       1.338       0.073       0.019       3.868    A|86:C(ASP)=A|87:N(PRO)
       1.594       1.513      -0.081       0.021      -3.851    A|156:CB=CG (ASP)
       1.536       1.459      -0.077       0.020      -3.841    B|186:N=CA (HIS)
       1.265       1.338       0.073       0.019       3.830    A|215:C(LEU)=A|216:N(PRO)
       1.422       1.474       0.052       0.014       3.738    B|100:CD=N (PRO)
       1.374       1.326      -0.048       0.013      -3.718    A|184:CZ=NH2 (ARG)
       1.422       1.474       0.052       0.014       3.712    A|30:CD=N (PRO)
       1.333       1.389       0.056       0.015       3.705    B|14:CD2=CE2 (TYR)
       1.449       1.524       0.075       0.021       3.575    A|211:CB=CG1 (VAL)
       1.432       1.525       0.093       0.026       3.562    A|155:CA=C (TRP)
       1.270       1.338       0.068       0.019       3.556    B|89:C(GLU)=B|90:N(PRO)
       1.341       1.387       0.046       0.013       3.552    B|14:CG=CD2 (TYR)
       1.433       1.525       0.092       0.026       3.549    B|94:CA=C (GLU)
       1.433       1.525       0.092       0.026       3.538    B|204:CA=C (ILE)
       1.450       1.517       0.067       0.019       3.519    B|13:CB=CG (GLU)
       1.529       1.459      -0.070       0.020      -3.505    B|9:N=CA (ARG)
       1.372       1.326      -0.046       0.013      -3.504    A|144:CZ=NH1 (ARG)
       1.389       1.459       0.070       0.020       3.498    A|242:N=CA (THR)
       1.385       1.514       0.129       0.037       3.482    A|20:CG=CD1 (LEU)
       1.615       1.525      -0.090       0.026      -3.479    B|20:CA=C (LEU)
       1.410       1.468       0.058       0.017       3.441    A|87:N=CA (PRO)
       1.281       1.326       0.045       0.013       3.426    A|144:CZ=NH2 (ARG)
       1.436       1.525       0.089       0.026       3.415    B|215:CA=C (LEU)
       1.436       1.525       0.089       0.026       3.413    A|20:CA=C (LEU)
       1.453       1.524       0.071       0.021       3.401    A|123:CB=CG2 (VAL)
       1.430       1.521       0.091       0.027       3.386    B|174:CB=CG (GLN)
       1.171       1.249       0.078       0.023       3.382    A|120:CG=OD2 (ASP)
       1.391       1.459       0.068       0.020       3.379    B|93:N=CA (LEU)
       1.392       1.459       0.067       0.020       3.355    A|217:N=CA (GLU)
       1.467       1.544       0.077       0.023       3.347    A|204:CA=CB (ILE)
       1.319       1.374       0.055       0.017       3.263    B|190:CZ=OH (TYR)
       1.466       1.515       0.049       0.015       3.250    B|89:CG=CD (GLU)
       1.632       1.506      -0.126       0.039      -3.238    B|19:CB=CG (PRO)
       1.345       1.387       0.042       0.013       3.224    A|190:CG=CD2 (TYR)
       1.441       1.525       0.084       0.026       3.221    A|204:CA=C (ILE)
       1.429       1.474       0.045       0.014       3.212    B|11:CD=N (PRO)
       1.442       1.525       0.083       0.026       3.209    B|93:CA=C (LEU)
       1.470       1.544       0.074       0.023       3.208    B|252:CA=CB (ILE)
       1.429       1.474       0.045       0.014       3.204    A|74:CD=N (PRO)
       1.396       1.514       0.118       0.037       3.201    A|58:CG=CD2 (LEU)
       1.277       1.338       0.061       0.019       3.189    B|101:C(PRO)=B|102:N(PRO)
       1.433       1.506       0.073       0.023       3.180    B|272:CG=CD (GLN)
       1.285       1.326       0.041       0.013       3.152    A|184:NE=CZ (ARG)
       1.436       1.521       0.085       0.027       3.143    A|174:CB=CG (GLN)
       1.468       1.515       0.047       0.015       3.109    A|94:CG=CD (GLU)
       1.603       1.535      -0.068       0.022      -3.106    B|9:CA=CB (ARG)
       1.399       1.514       0.115       0.037       3.098    B|58:CG=CD2 (LEU)
       1.459       1.524       0.065       0.021       3.074    B|123:CB=CG2 (VAL)
       1.322       1.374       0.052       0.017       3.065    B|14:CZ=OH (TYR)
       1.563       1.486      -0.077       0.025      -3.061    A|283:CE=NZ (LYS)
       1.171       1.229       0.058       0.019       3.051    A|89:C=O (GLU)
       1.460       1.524       0.064       0.021       3.031    B|123:CB=CG1 (VAL)
       1.430       1.512       0.082       0.027       3.031    B|19:CG=CD (PRO)
       1.469       1.535       0.066       0.022       3.019    B|13:CA=CB (GLU)
       1.440       1.521       0.081       0.027       3.016    B|272:CB=CG (GLN)
       1.447       1.525       0.078       0.026       3.015    A|205:CA=C (GLN)
       1.432       1.474       0.042       0.014       3.001    B|19:CD=N (PRO)
       1.432       1.474       0.042       0.014       3.000    B|101:CD=N (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      28.584     128.400      99.816       2.100      47.531    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      20.854     120.600      99.746       2.200      45.339    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      33.425     128.400      94.975       2.100      45.226    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      36.544     128.400      91.856       2.100      43.741    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      44.490     128.400      83.910       2.100      39.957    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
     105.053     120.300      15.247       0.500      30.494    B|9:NE=CZ=NH1 (ARG)
      88.261     128.400      40.139       2.100      19.114    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     129.541     120.300      -9.241       0.500     -18.481    B|9:NE=CZ=NH2 (ARG)
     112.952     120.300       7.348       0.500      14.696    B|144:NE=CZ=NH1 (ARG)
     143.186     123.600     -19.586       1.400     -13.990    B|9:CD=NE=CZ (ARG)
     126.163     120.300      -5.863       0.500     -11.726    B|144:NE=CZ=NH2 (ARG)
     125.761     120.300      -5.461       0.500     -10.922    A|184:NE=CZ=NH1 (ARG)
     140.428     111.000     -29.428       2.700     -10.899    B|186:N=CA=C (HIS)
     135.488     119.300     -16.188       1.500     -10.792    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      83.293     111.000      27.707       2.700      10.262    A|217:N=CA=C (GLU)
      84.717     111.000      26.283       2.700       9.734    B|185:N=CA=C (THR)
      85.416     111.000      25.584       2.700       9.476    B|93:N=CA=C (LEU)
     133.160     119.300     -13.860       1.500      -9.240    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      86.974     111.000      24.026       2.700       8.898    B|222:N=CA=C (PHE)
     124.649     120.300      -4.349       0.500      -8.697    A|144:NE=CZ=NH2 (ARG)
     114.234     103.800     -10.434       1.200      -8.695    A|187:CG=CD=N (PRO)
      87.655     111.000      23.345       2.700       8.646    A|204:N=CA=C (ILE)
      87.907     111.000      23.093       2.700       8.553    B|204:N=CA=C (ILE)
      88.500     111.000      22.500       2.700       8.333    A|242:N=CA=C (THR)
     104.053     120.600      16.547       2.200       7.521    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.559     120.300       3.741       0.500       7.482    A|144:NE=CZ=NH1 (ARG)
     140.198     121.700     -18.498       2.500      -7.399    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
      91.115     111.000      19.885       2.700       7.365    B|218:N=CA=C (GLU)
      97.074     111.600      14.526       2.000       7.263    B|204:CB=CA=C (ILE)
     139.689     121.700     -17.989       2.500      -7.196    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      94.134     112.100      17.966       2.600       6.910    A|87:N=CA=C (PRO)
     129.379     111.000     -18.379       2.700      -6.807    A|122:N=CA=C (LYS)
     138.591     121.700     -16.891       2.500      -6.756    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     133.894     121.100     -12.794       1.900      -6.734    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
      98.295     117.100      18.805       2.800       6.716    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
      93.261     111.000      17.739       2.700       6.570    B|217:N=CA=C (GLU)
     129.148     119.300      -9.848       1.500      -6.565    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
     128.533     111.000     -17.533       2.700      -6.494    B|122:N=CA=C (LYS)
     137.934     121.700     -16.234       2.500      -6.494    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     129.648     115.300     -14.348       2.300      -6.238    B|20:CA=CB=CG (LEU)
      94.256     111.000      16.744       2.700       6.201    B|269:N=CA=C (THR)
     137.088     121.700     -15.388       2.500      -6.155    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     136.714     121.700     -15.014       2.500      -6.006    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
      96.515     112.100      15.585       2.600       5.994    B|19:N=CA=C (PRO)
     136.478     121.700     -14.778       2.500      -5.911    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     136.361     121.700     -14.661       2.500      -5.864    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     126.291     113.400     -12.891       2.200      -5.859    B|9:CA=CB=CG (ARG)
     131.744     123.600      -8.144       1.400      -5.817    B|144:CD=NE=CZ (ARG)
      97.012     112.100      15.088       2.600       5.803    A|216:N=CA=C (PRO)
     100.137     111.600      11.463       2.000       5.731    A|252:CB=CA=C (ILE)
     126.422     111.000     -15.422       2.700      -5.712    B|20:N=CA=C (LEU)
     120.861     110.600     -10.261       1.800      -5.701    B|155:N=CA=CB (TRP)
      95.749     111.000      15.251       2.700       5.648    B|155:N=CA=C (TRP)
     135.783     121.700     -14.083       2.500      -5.633    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     135.749     121.700     -14.049       2.500      -5.620    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     135.723     121.700     -14.023       2.500      -5.609    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     101.504     111.000       9.496       1.700       5.586    A|20:CB=CG=CD1 (LEU)
     119.196     111.500      -7.696       1.400      -5.497    B|19:CA=N=CD (PRO)
     116.866     128.400      11.534       2.100       5.493    B|9:C(ARG)=B|10:N(PRO)=B|10:CD(PRO)
     105.215     117.200      11.985       2.200       5.448    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
     125.384     119.400      -5.984       1.100      -5.440    B|9:NH1=CZ=NH2 (ARG)
     105.274     117.200      11.926       2.200       5.421    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     131.364     121.100     -10.264       1.900      -5.402    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     117.228     128.400      11.172       2.100       5.320    B|100:C(PRO)=B|101:N(PRO)=B|101:CD(PRO)
     134.927     121.700     -13.227       2.500      -5.291    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     134.872     121.700     -13.172       2.500      -5.269    B|13:C(GLU)=B|14:N(TYR)=B|14:CA(TYR)
      99.853     111.400      11.547       2.200       5.249    A|57:CG1=CB=CG2 (ILE)
     134.727     121.700     -13.027       2.500      -5.211    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     122.883     120.300      -2.583       0.500      -5.166    A|72:NE=CZ=NH2 (ARG)
     134.507     121.700     -12.807       2.500      -5.123    A|266:C(THR)=A|267:N(THR)=A|267:CA(THR)
     132.982     122.300     -10.682       2.100      -5.087    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     134.255     121.700     -12.555       2.500      -5.022    A|154:C(THR)=A|155:N(TRP)=A|155:CA(TRP)
     124.645     111.600     -13.045       2.600      -5.017    B|9:CB=CG=CD (ARG)
     106.203     117.200      10.997       2.200       4.999    B|207:CA(ILE)=B|207:C(ILE)=B|208:N(LEU)
     106.225     117.200      10.975       2.200       4.989    B|184:CA(ARG)=B|184:C(ARG)=B|185:N(THR)
     100.445     110.400       9.955       2.000       4.978    B|155:CB=CA=C (TRP)
     111.884     119.300       7.416       1.500       4.944    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     106.372     117.200      10.828       2.200       4.922    B|154:CA(THR)=B|154:C(THR)=B|155:N(TRP)
     133.950     121.700     -12.250       2.500      -4.900    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     106.564     117.200      10.636       2.200       4.834    B|217:CA(GLU)=B|217:C(GLU)=B|218:N(GLU)
     133.723     121.700     -12.023       2.500      -4.809    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
     133.692     121.700     -11.992       2.500      -4.797    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     133.690     121.700     -11.990       2.500      -4.796    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     102.015     111.600       9.585       2.000       4.793    B|252:CB=CA=C (ILE)
     133.627     121.700     -11.927       2.500      -4.771    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     121.806     111.800     -10.006       2.100      -4.765    B|9:CG=CD=NE (ARG)
     117.923     120.300       2.377       0.500       4.754    A|184:NE=CZ=NH2 (ARG)
     126.386     112.400     -13.986       3.000      -4.662    B|223:CB=CG=SD (MET)
     126.287     119.300      -6.987       1.500      -4.658    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     133.292     121.700     -11.592       2.500      -4.637    A|13:C(GLU)=A|14:N(TYR)=A|14:CA(TYR)
     112.418     119.300       6.882       1.500       4.588    B|29:C(GLY)=B|30:N(PRO)=B|30:CA(PRO)
     122.189     111.700     -10.489       2.300      -4.560    A|283:CD=CE=NZ (LYS)
     133.063     121.700     -11.363       2.500      -4.545    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     107.251     117.200       9.949       2.200       4.522    A|13:CA(GLU)=A|13:C(GLU)=A|14:N(TYR)
     102.624     111.600       8.976       2.000       4.488    A|204:CB=CA=C (ILE)
     122.521     120.300      -2.221       0.500      -4.442    A|9:NE=CZ=NH2 (ARG)
     125.951     119.300      -6.651       1.500      -4.434    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
      99.658     111.600      11.942       2.700       4.423    B|185:CB=CA=C (THR)
     132.750     121.700     -11.050       2.500      -4.420    A|56:C(GLN)=A|57:N(ILE)=A|57:CA(ILE)
     118.350     121.000       2.650       0.600       4.416    A|14:CB=CG=CD1 (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.124      90.000      87.876      20.000       4.394    A|81:CA=CB=CG=CD1 (PHE)
       6.120      90.000      83.880      20.000       4.194    B|53:CA=CB=CG=CD1 (TRP)
       6.222      90.000      83.778      20.000       4.189    B|81:CA=CB=CG=CD1 (PHE)
       6.557      90.000      83.443      20.000       4.172    A|53:CA=CB=CG=CD1 (TRP)
    -170.190     -90.000      80.190      20.000       4.010    A|186:CA=CB=CG=ND1 (HIS)
    -119.543     -60.000      59.543      15.000       3.970    A|234:CA=CB=CG=CD (LYS)
    -119.337     -60.000      59.337      15.000       3.956    A|184:N=CA=CB=CG (ARG)
     120.747     180.000      59.253      15.000       3.950    A|147:CA=CB=CG=CD (LYS)
     121.706     180.000      58.294      15.000       3.886    B|89:N=CA=CB=CG (GLU)
     118.185      60.000     -58.185      15.000      -3.879    B|94:CA=CB=CG=CD (GLU)
    -121.924    -180.000     -58.076      15.000      -3.872    A|12:N=CA=CB=CG (LEU)
    -122.464    -180.000     -57.536      15.000      -3.836    A|13:N=CA=CB=CG (GLU)
    -117.405     -60.000      57.405      15.000       3.827    A|58:CA=CB=CG=CD2 (LEU)
    -117.385     -60.000      57.385      15.000       3.826    B|260:CB=CG=SD=CE (MET)
     123.308     180.000      56.692      15.000       3.779    A|204:N=CA=CB=CG2 (ILE)
       3.345      60.000      56.655      15.000       3.777    B|31:CA=CB=CG=CD2 (LEU)
     123.499     180.000      56.501      15.000       3.767    B|57:N=CA=CB=CG2 (ILE)
    -123.590    -180.000     -56.410      15.000      -3.761    A|181:N=CA=CB=CG (GLU)
      14.811      90.000      75.189      20.000       3.759    A|139:CA=CB=CG=CD1 (TYR)
     123.800     180.000      56.200      15.000       3.747    B|185:N=CA=CB=CG2 (THR)
    -116.176     -60.000      56.176      15.000       3.745    A|147:N=CA=CB=CG (LYS)
      15.439      90.000      74.561      20.000       3.728    B|139:CA=CB=CG=CD1 (TYR)
      -4.255     -60.000     -55.745      15.000      -3.716    B|230:CG=CD=CE=NZ (LYS)
    -115.480     -60.000      55.480      15.000       3.699    A|121:N=CA=CB=CG (GLN)
    -124.729    -180.000     -55.271      15.000      -3.685    A|106:CA=CB=CG=CD (LYS)
     124.742     180.000      55.258      15.000       3.684    A|89:CA=CB=CG=CD (GLU)
     126.006     180.000      53.994      15.000       3.600    B|122:CG=CD=CE=NZ (LYS)
     126.143     180.000      53.857      15.000       3.590    B|154:N=CA=CB=CG2 (THR)
     126.216     180.000      53.784      15.000       3.586    A|94:CA=CB=CG=CD (GLU)
     126.458     180.000      53.542      15.000       3.569    A|111:CA=CB=CG=CD2 (LEU)
    -126.593    -180.000     -53.407      15.000      -3.560    B|31:N=CA=CB=CG (LEU)
    -126.651    -180.000     -53.349      15.000      -3.557    B|58:CA=CB=CG=CD2 (LEU)
     126.726     180.000      53.274      15.000       3.552    B|147:CA=CB=CG=CD (LYS)
    -126.756    -180.000     -53.244      15.000      -3.550    B|182:CA=CB=CG=CD2 (LEU)
    -113.241     -60.000      53.241      15.000       3.549    B|178:N=CA=CB=CG (GLU)
     127.289     180.000      52.711      15.000       3.514    B|111:CA=CB=CG=CD2 (LEU)
    -127.496    -180.000     -52.504      15.000      -3.500    A|151:N=CA=CB=CG (GLU)
    -112.134     -60.000      52.134      15.000       3.476    B|9:N=CA=CB=CG (ARG)
    -128.859    -180.000     -51.141      15.000      -3.409    B|13:CA=CB=CG=CD (GLU)
     129.131     180.000      50.869      15.000       3.391    B|260:CA=CB=CG=SD (MET)
    -129.273    -180.000     -50.727      15.000      -3.382    A|275:CA=CB=CG=CD (ARG)
     130.179     180.000      49.821      15.000       3.321    B|234:CG=CD=CE=NZ (LYS)
    -130.208    -180.000     -49.792      15.000      -3.319    B|287:N=CA=CB=SG (CYS)
    -109.677     -60.000      49.677      15.000       3.312    B|41:CA=CB=CG=CD2 (LEU)
     130.446     180.000      49.554      15.000       3.304    A|266:N=CA=CB=CG2 (THR)
    -130.767    -180.000     -49.233      15.000      -3.282    B|275:CA=CB=CG=CD (ARG)
    -109.181     -60.000      49.181      15.000       3.279    B|104:N=CA=CB=CG (LEU)
    -130.901    -180.000     -49.099      15.000      -3.273    A|186:N=CA=CB=CG (HIS)
     130.920     180.000      49.080      15.000       3.272    B|289:CA=CB=CG=CD2 (LEU)
    -130.991    -180.000     -49.009      15.000      -3.267    B|20:N=CA=CB=CG (LEU)
    -108.852     -60.000      48.852      15.000       3.257    A|41:CA=CB=CG=CD2 (LEU)
     131.243     180.000      48.757      15.000       3.250    B|266:N=CA=CB=CG2 (THR)
    -131.410    -180.000     -48.590      15.000      -3.239    A|287:N=CA=CB=SG (CYS)
    -131.430    -180.000     -48.570      15.000      -3.238    A|289:N=CA=CB=CG (LEU)
    -131.639    -180.000     -48.361      15.000      -3.224    A|146:N=CA=CB=CG (GLU)
     108.289      60.000     -48.289      15.000      -3.219    B|205:CA=CB=CG=CD (GLN)
    -131.837    -180.000     -48.163      15.000      -3.211    A|60:N=CA=CB=CG (MET)
    -132.124    -180.000     -47.876      15.000      -3.192    B|60:N=CA=CB=CG (MET)
    -107.514     -60.000      47.514      15.000       3.168    A|230:N=CA=CB=CG (LYS)
    -132.499    -180.000     -47.501      15.000      -3.167    B|242:N=CA=CB=CG2 (THR)
    -107.418     -60.000      47.418      15.000       3.161    B|206:CB=CG=CD=CE (LYS)
    -132.606    -180.000     -47.394      15.000      -3.160    A|184:CB=CG=CD=NE (ARG)
    -107.387     -60.000      47.387      15.000       3.159    A|206:CB=CG=CD=CE (LYS)
     107.297      60.000     -47.297      15.000      -3.153    B|209:CA=CB=CG=CD (GLU)
     133.064     180.000      46.936      15.000       3.129    A|234:N=CA=CB=CG (LYS)
     106.871      60.000     -46.871      15.000      -3.125    A|209:CA=CB=CG=CD (GLU)
    -133.145    -180.000     -46.855      15.000      -3.124    A|22:N=CA=CB=CG (LYS)
    -106.800     -60.000      46.800      15.000       3.120    B|186:N=CA=CB=CG (HIS)
     133.322     180.000      46.678      15.000       3.112    B|204:N=CA=CB=CG2 (ILE)
     133.362     180.000      46.638      15.000       3.109    B|174:CA=CB=CG=CD (GLN)
     133.676     180.000      46.324      15.000       3.088    A|223:CB=CG=SD=CE (MET)
    -106.296     -60.000      46.296      15.000       3.086    B|209:N=CA=CB=CG (GLU)
    -133.732    -180.000     -46.268      15.000      -3.085    B|289:N=CA=CB=CG (LEU)
    -133.769    -180.000     -46.231      15.000      -3.082    A|174:N=CA=CB=CG (GLN)
    -105.730     -60.000      45.730      15.000       3.049    A|209:N=CA=CB=CG (GLU)
     134.622     180.000      45.378      15.000       3.025    A|116:N=CA=CB=CG (GLN)
     134.858     180.000      45.142      15.000       3.009    A|252:CA=CB=CG1=CD1 (ILE)
    -105.080     -60.000      45.080      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
       0.595       0.020      29.768    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.534       0.020      26.696    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.404       0.020      20.193    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.319       0.020      15.957    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.295       0.020      14.730    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.285       0.020      14.231    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.277       0.020      13.867    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.244       0.020      12.206    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.222       0.020      11.107    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.220       0.020      10.999    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.216       0.020      10.817    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.213       0.020      10.650    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.201       0.020      10.074    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.182       0.020       9.109    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.165       0.020       8.243    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.164       0.020       8.185    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.159       0.020       7.951    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.154       0.020       7.706    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.149       0.020       7.441    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.145       0.020       7.264    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.144       0.020       7.221    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.143       0.020       7.161    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.142       0.020       7.106    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.141       0.020       7.055    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.140       0.020       6.997    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.134       0.020       6.700    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.131       0.020       6.527    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.125       0.020       6.233    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.124       0.020       6.179    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.122       0.020       6.084    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.121       0.020       6.037    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.120       0.020       5.994    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.118       0.020       5.910    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.118       0.020       5.877    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.116       0.020       5.805    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.115       0.020       5.774    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.110       0.020       5.521    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.108       0.020       5.412    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.107       0.020       5.349    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.106       0.020       5.323    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.098       0.020       4.898    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.097       0.020       4.831    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.097       0.020       4.831    B|273:C=B|273:CA=B|273:O=B|274:N=B|274:CA
       0.094       0.020       4.718    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.094       0.020       4.717    B|270:C=B|270:CA=B|270:O=B|271:N=B|271:CA
       0.092       0.020       4.599    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.092       0.020       4.587    A|154:C=A|154:CA=A|154:O=A|155:N=A|155:CA
       0.091       0.020       4.569    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.091       0.020       4.549    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.089       0.020       4.440    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.088       0.020       4.384    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.087       0.020       4.355    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.087       0.020       4.337    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.086       0.020       4.303    A|156:C=A|156:CA=A|156:O=A|157:N=A|157:CA
       0.086       0.020       4.296    A|265:C=A|265:CA=A|265:O=A|266:N=A|266:CA
       0.085       0.020       4.269    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.085       0.020       4.238    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.084       0.020       4.213    A|147:C=A|147:CA=A|147:O=A|148:N=A|148:CA
       0.084       0.020       4.176    B|29:C=B|29:CA=B|29:O=B|30:N=B|30:CA=B|30:CD
       0.082       0.020       4.109    B|156:C=B|156:CA=B|156:O=B|157:N=B|157:CA
       0.081       0.020       4.066    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.081       0.020       4.062    A|205:C=A|205:CA=A|205:O=A|206:N=A|206:CA
       0.079       0.020       3.932    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.078       0.020       3.913    B|117:C=B|117:CA=B|117:O=B|118:N=B|118:CA
       0.078       0.020       3.899    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.077       0.020       3.861    B|94:C=B|94:CA=B|94:O=B|95:N=B|95:CA
       0.077       0.020       3.844    B|269:C=B|269:CA=B|269:O=B|270:N=B|270:CA
       0.075       0.020       3.774    A|208:C=A|208:CA=A|208:O=A|209:N=A|209:CA
       0.075       0.020       3.757    A|13:C=A|13:CA=A|13:O=A|14:N=A|14:CA
       0.071       0.020       3.560    A|18:C=A|18:CA=A|18:O=A|19:N=A|19:CA=A|19:CD
       0.071       0.020       3.555    A|19:C=A|19:CA=A|19:O=A|20:N=A|20:CA
       0.068       0.020       3.390    A|95:C=A|95:CA=A|95:O=A|96:N=A|96:CA
       0.067       0.020       3.361    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.065       0.020       3.273    A|219:C=A|219:CA=A|219:O=A|220:N=A|220:CA
       0.065       0.020       3.267    B|218:C=B|218:CA=B|218:O=B|219:N=B|219:CA
       0.064       0.020       3.178    A|221:C=A|221:CA=A|221:O=A|222:N=A|222:CA
       0.063       0.020       3.166    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
       0.062       0.020       3.112    A|93:C=A|93:CA=A|93:O=A|94:N=A|94:CA
       0.062       0.020       3.107    A|273:C=A|273:CA=A|273:O=A|274:N=A|274:CA
       0.061       0.020       3.068    B|116:C=B|116:CA=B|116:O=B|117:N=B|117:CA
       0.061       0.020       3.055    B|115:C=B|115:CA=B|115:O=B|116:N=B|116:CA
       0.061       0.020       3.039    B|100:C=B|100:CA=B|100:O=B|101:N=B|101:CA=B|101:CD
       0.060       0.020       3.023    A|260:C=A|260:CA=A|260:O=A|261:N=A|261:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.386       3.840       3.454       0.200      17.269    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.435       3.670       3.235       0.200      16.177    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.399       3.440       3.041       0.200      15.204    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.534       3.440       2.906       0.200      14.532    A|13:OE1(GLU)=A|22:CE(LYS)
       1.054       3.870       2.816       0.200      14.080    B|18:CA(VAL)=B|19:CG(PRO)
       0.585       3.350       2.765       0.200      13.824    B|13:CD(GLU)=B|22:NZ(LYS)
       0.996       3.670       2.674       0.200      13.372    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.100       3.700       2.600       0.200      13.000    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.933       3.520       2.587       0.200      12.935    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.128       3.670       2.542       0.200      12.712    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       0.916       3.440       2.524       0.200      12.619    B|13:OE2(GLU)=B|22:CE(LYS)
       0.828       3.350       2.522       0.200      12.611    A|13:CD(GLU)=A|22:NZ(LYS)
       0.977       3.470       2.493       0.200      12.464    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.080       3.550       2.470       0.200      12.351    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.836       3.270       2.434       0.200      12.168    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.112       3.520       2.408       0.200      12.042    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.305       3.670       2.365       0.200      11.826    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.678       3.040       2.362       0.200      11.810    A|86:O(ASP)=A|87:O(PRO)
       1.486       3.840       2.354       0.200      11.769    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.166       3.520       2.354       0.200      11.768    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       0.849       3.190       2.341       0.200      11.703    B|186:O(HIS)=B|187:CD(PRO)
       1.368       3.700       2.332       0.200      11.658    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.510       3.840       2.330       0.200      11.650    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.252       3.570       2.318       0.200      11.588    B|18:CA(VAL)=B|19:CD(PRO)
       1.370       3.670       2.300       0.200      11.501    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.162       3.440       2.278       0.200      11.389    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.076       3.350       2.274       0.200      11.368    A|279:CG(ASP)=A|283:NZ(LYS)
       1.413       3.670       2.257       0.200      11.287    A|13:CD(GLU)=A|22:CE(LYS)
       0.958       3.190       2.232       0.200      11.162    B|215:O(LEU)=B|216:CD(PRO)
       0.598       2.820       2.222       0.200      11.112    A|13:OE2(GLU)=A|22:NZ(LYS)
       0.820       3.040       2.220       0.200      11.100    B|203:O(GLU)=B|204:O(ILE)
       0.840       3.040       2.200       0.200      11.002    A|203:O(GLU)=A|204:O(ILE)
       1.348       3.520       2.172       0.200      10.861    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.353       3.520       2.167       0.200      10.833    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.274       3.440       2.166       0.200      10.828    A|13:OE1(GLU)=A|22:CD(LYS)
       1.722       3.860       2.138       0.200      10.691    A|215:CD2(LEU)=A|220:CG(MET)
       1.772       3.870       2.098       0.200      10.489    B|18:CB(VAL)=B|19:CG(PRO)
       1.492       3.540       2.048       0.200      10.238    B|204:CG2(ILE)=B|205:N(GLN)
       1.629       3.670       2.041       0.200      10.205    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.630       3.670       2.040       0.200      10.201    B|13:CD(GLU)=B|22:CE(LYS)
       1.335       3.350       2.015       0.200      10.076    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.574       3.570       1.996       0.200       9.979    A|86:CA(ASP)=A|87:CD(PRO)
       1.546       3.540       1.994       0.200       9.971    A|204:CG2(ILE)=A|205:N(GLN)
       1.452       3.440       1.988       0.200       9.940    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.833       3.820       1.987       0.200       9.937    A|215:CD2(LEU)=A|220:SD(MET)
       1.865       3.840       1.975       0.200       9.874    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.075       3.040       1.965       0.200       9.827    B|92:O(GLY)=B|93:O(LEU)
       1.252       3.200       1.948       0.200       9.738    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.903       3.840       1.937       0.200       9.683    A|10:CD(PRO)=A|11:CD(PRO)
       1.119       3.040       1.921       0.200       9.603    A|241:O(THR)=A|242:O(THR)
       1.524       3.440       1.916       0.200       9.579    B|186:O(HIS)=B|187:CG(PRO)
       1.609       3.520       1.911       0.200       9.555    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.929       2.820       1.891       0.200       9.454    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.954       3.840       1.886       0.200       9.429    B|89:CG(GLU)=B|90:CD(PRO)
       0.955       2.820       1.865       0.200       9.325    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.985       3.840       1.855       0.200       9.277    A|10:CG(PRO)=A|11:CD(PRO)
       1.696       3.550       1.854       0.200       9.270    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.594       3.440       1.846       0.200       9.232    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)
       1.520       3.350       1.830       0.200       9.149    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.039       3.840       1.801       0.200       9.004    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.769       3.570       1.801       0.200       9.004    A|215:CA(LEU)=A|216:CD(PRO)
       1.402       3.190       1.788       0.200       8.941    B|89:O(GLU)=B|90:CD(PRO)
       1.741       3.520       1.779       0.200       8.894    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.698       3.440       1.742       0.200       8.711    B|89:O(GLU)=B|90:CG(PRO)
       2.101       3.840       1.739       0.200       8.695    B|13:CG(GLU)=B|22:CE(LYS)
       1.832       3.570       1.738       0.200       8.692    B|89:CA(GLU)=B|90:CD(PRO)
       1.302       3.040       1.738       0.200       8.688    B|216:O(PRO)=B|218:O(GLU)
       1.708       3.440       1.732       0.200       8.662    A|185:O(THR)=A|187:CD(PRO)
       1.458       3.190       1.732       0.200       8.659    B|18:O(VAL)=B|19:CD(PRO)
       1.640       3.370       1.730       0.200       8.648    B|18:C(VAL)=B|19:CG(PRO)
       1.321       3.040       1.719       0.200       8.596    B|29:O(GLY)=B|30:O(PRO)
       1.574       3.270       1.696       0.200       8.481    B|203:C(GLU)=B|204:O(ILE)
       1.594       3.270       1.676       0.200       8.378    B|216:C(PRO)=B|218:O(GLU)
       2.003       3.670       1.667       0.200       8.333    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.614       3.270       1.656       0.200       8.280    A|203:C(GLU)=A|204:O(ILE)
       2.028       3.670       1.642       0.200       8.212    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.881       3.520       1.639       0.200       8.193    B|13:CG(GLU)=B|22:NZ(LYS)
       1.864       3.470       1.606       0.200       8.030    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.672       3.270       1.598       0.200       7.991    A|86:O(ASP)=A|87:C(PRO)
       1.844       3.440       1.596       0.200       7.980    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.856       3.440       1.584       0.200       7.919    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.711       3.270       1.559       0.200       7.793    B|92:C(GLY)=B|93:O(LEU)
       2.316       3.870       1.554       0.200       7.772    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.741       3.270       1.529       0.200       7.647    A|86:C(ASP)=A|87:O(PRO)
       1.918       3.440       1.522       0.200       7.611    B|7:O(THR)=B|11:CD(PRO)
       1.761       3.270       1.509       0.200       7.547    A|241:C(THR)=A|242:O(THR)
       1.532       3.040       1.508       0.200       7.542    B|219:O(THR)=B|222:O(PHE)
       1.538       3.040       1.502       0.200       7.512    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.351       3.840       1.489       0.200       7.446    B|89:CB(GLU)=B|90:CD(PRO)
       1.572       3.040       1.468       0.200       7.340    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.372       3.840       1.468       0.200       7.339    B|89:CG(GLU)=B|90:CG(PRO)
       2.428       3.890       1.462       0.200       7.308    A|204:CG2(ILE)=A|205:CA(GLN)
       2.079       3.540       1.461       0.200       7.304    B|215:CD1(LEU)=B|216:N(PRO)
       2.387       3.840       1.453       0.200       7.265    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.388       3.840       1.452       0.200       7.260    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.392       3.840       1.448       0.200       7.241    A|86:CB(ASP)=A|87:CD(PRO)
       1.992       3.440       1.448       0.200       7.239    A|279:OD2(ASP)=A|283:CE(LYS)
       2.004       3.440       1.436       0.200       7.179    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.109       3.520       1.411       0.200       7.056    B|18:N(VAL)=B|19:CD(PRO)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
      50.415       1.380     -49.035       3.560     -13.774    B|89:CA=CB (GLU)
      43.714       1.380     -42.334       3.560     -11.892    B|218:CA=CB (GLU)
      43.003       1.380     -41.623       3.560     -11.692    B|217:CA=CB (GLU)
     -54.216      -0.220      53.996       4.690      11.513    B|89:N=CA (GLU)
      41.833       2.340     -39.493       3.480     -11.349    B|220:CA=CB (MET)
      39.565       0.070     -39.495       3.610     -10.941    B|289:CA=CB (LEU)
      40.083       1.380     -38.703       3.560     -10.872    A|217:CA=CB (GLU)
     -40.843       3.650      44.493       4.350      10.228    B|220:CB=CG (MET)
      36.657       0.070     -36.587       3.610     -10.135    B|215:CA=CB (LEU)
      37.344       1.380     -35.964       3.560     -10.102    A|218:CA=CB (GLU)
     -46.226      -0.220      46.006       4.690       9.809    B|218:N=CA (GLU)
     -45.893      -0.220      45.673       4.690       9.738    B|289:N=CA (LEU)
     -45.784      -0.220      45.564       4.690       9.715    B|217:N=CA (GLU)
      33.923       0.070     -33.853       3.610      -9.378    A|215:CA=CB (LEU)
     -43.634      -0.220      43.414       4.690       9.257    B|220:N=CA (MET)
      34.323       2.340     -31.983       3.480      -9.191    A|220:CA=CB (MET)
      32.960       0.070     -32.890       3.610      -9.111    B|247:CA=CB (LEU)
     -42.669      -0.220      42.449       4.690       9.051    A|217:N=CA (GLU)
     -42.536      -0.220      42.316       4.690       9.023    B|215:N=CA (LEU)
     -42.813       4.740      47.553       5.390       8.822    B|289:CB=CG (LEU)
     -40.842      -0.220      40.622       4.690       8.661    A|218:N=CA (GLU)
     -33.064       3.650      36.714       4.350       8.440    A|220:CB=CG (MET)
     -39.540      -0.220      39.320       4.690       8.384    A|215:N=CA (LEU)
     -39.309      -0.220      39.089       4.690       8.335    B|247:N=CA (LEU)
     -38.692       4.740      43.432       5.390       8.058    B|215:CB=CG (LEU)
      30.155       2.340     -27.815       3.480      -7.993    B|223:CA=CB (MET)
     -42.452       4.450      46.902       5.870       7.990    B|10:CB=CG (PRO)
      28.268       0.070     -28.198       3.610      -7.811    A|247:CA=CB (LEU)
      28.806       2.340     -26.466       3.480      -7.605    B|237:CA=CB (MET)
     -35.701      -0.220      35.481       4.690       7.565    A|220:N=CA (MET)
     -35.815       4.740      40.555       5.390       7.524    A|215:CB=CG (LEU)
      31.607       1.760     -29.847       3.990      -7.480    B|10:CA=CB (PRO)
     -25.010       3.370      28.380       3.820       7.429    B|186:CB=CG (HIS)
     -28.402       3.650      32.052       4.350       7.368    B|223:CB=CG (MET)
     -34.465       4.740      39.205       5.390       7.274    B|247:CB=CG (LEU)
     -34.064      -0.220      33.844       4.690       7.216    A|247:N=CA (LEU)
     -27.155       3.650      30.805       4.350       7.082    B|237:CB=CG (MET)
      55.978       3.720     -52.258       7.440      -7.024    B|89:CA=C (GLU)
      26.751       2.340     -24.411       3.480      -7.015    A|237:CA=CB (MET)
      26.247       1.380     -24.867       3.560      -6.985    B|94:CA=CB (GLU)
     -32.214      -0.220      31.994       4.690       6.822    B|223:N=CA (MET)
     -35.424       4.450      39.874       5.870       6.793    B|87:CB=CG (PRO)
     -29.269       1.570      30.839       4.540       6.793    B|222:CB=CG (PHE)
     -35.112       4.450      39.562       5.870       6.740    B|90:CB=CG (PRO)
     -25.159       3.650      28.809       4.350       6.623    A|237:CB=CG (MET)
      25.095       2.340     -22.755       3.480      -6.539    A|223:CA=CB (MET)
      24.920       2.340     -22.580       3.480      -6.489    A|260:CA=CB (MET)
      51.781       3.720     -48.061       7.440      -6.460    B|289:CA=C (LEU)
     -30.491      -0.220      30.271       4.690       6.454    B|222:N=CA (PHE)
      27.482       1.760     -25.722       3.990      -6.447    B|90:CA=CB (PRO)
      23.329       0.070     -23.259       3.610      -6.443    A|289:CA=CB (LEU)
      27.060       1.760     -25.300       3.990      -6.341    B|87:CA=CB (PRO)
     -29.310       4.740      34.050       5.390       6.317    A|247:CB=CG (LEU)
     -29.787      -0.220      29.567       4.690       6.304    B|237:N=CA (MET)
     -23.380       3.650      27.030       4.350       6.214    A|223:CB=CG (MET)
     -29.295      -0.220      29.075       4.690       6.199    B|186:N=CA (HIS)
      49.593       3.720     -45.873       7.440      -6.166    B|217:CA=C (GLU)
      49.549       3.720     -45.829       7.440      -6.160    B|218:CA=C (GLU)
     -31.634       4.450      36.084       5.870       6.147    A|10:CB=CG (PRO)
     -19.951       3.370      23.321       3.820       6.105    B|250:CB=CG (HIS)
     -31.098       4.450      35.548       5.870       6.056    B|11:CB=CG (PRO)
     -30.738       4.450      35.188       5.870       5.994    B|216:CB=CG (PRO)
     -50.580       0.350      50.930       8.520       5.978    B|9:CA=CB (ARG)
     -19.462       3.370      22.832       3.820       5.977    A|186:CB=CG (HIS)
      22.369       1.380     -20.989       3.560      -5.896    A|89:CA=CB (GLU)
      47.480       3.720     -43.760       7.440      -5.882    B|215:CA=C (LEU)
     -27.784      -0.220      27.564       4.690       5.877    A|289:N=CA (LEU)
     -21.797       3.650      25.447       4.350       5.850    A|260:CB=CG (MET)
      47.044       3.720     -43.324       7.440      -5.823    B|87:CA=C (PRO)
     -27.410      -0.220      27.190       4.690       5.797    A|237:N=CA (MET)
      24.677       1.760     -22.917       3.990      -5.744    A|10:CA=CB (PRO)
     -27.153      -0.220      26.933       4.690       5.743    B|94:N=CA (GLU)
      46.296       3.720     -42.576       7.440      -5.723    B|220:CA=C (MET)
     -18.388       3.370      21.758       3.820       5.696    A|250:CB=CG (HIS)
      45.772       3.720     -42.052       7.440      -5.652    A|217:CA=C (GLU)
     -26.652      -0.220      26.432       4.690       5.636    A|223:N=CA (MET)
     -28.589       4.450      33.039       5.870       5.628    A|216:CB=CG (PRO)
     -25.583       4.740      30.323       5.390       5.626    A|289:CB=CG (LEU)
      23.844       1.760     -22.084       3.990      -5.535    B|216:CA=CB (PRO)
      23.813       1.760     -22.053       3.990      -5.527    B|11:CA=CB (PRO)
      44.713       3.720     -40.993       7.440      -5.510    B|10:CA=C (PRO)
      21.436       2.340     -19.096       3.480      -5.487    B|260:CA=CB (MET)
     -23.001       1.570      24.571       4.540       5.412    A|222:CB=CG (PHE)
      20.637       1.380     -19.257       3.560      -5.409    B|26:CA=CB (GLU)
      43.893       3.720     -40.173       7.440      -5.400    A|215:CA=C (LEU)
     -25.427      -0.220      25.207       4.690       5.375    B|10:N=CA (PRO)
     -24.996      -0.220      24.776       4.690       5.283    B|252:N=CA (ILE)
      22.226       1.810     -20.416       3.890      -5.248    B|222:CA=CB (PHE)
     -24.602      -0.220      24.382       4.690       5.199    A|89:N=CA (GLU)
      42.199       3.720     -38.479       7.440      -5.172    A|218:CA=C (GLU)
      19.770       1.380     -18.390       3.560      -5.166    B|13:CA=CB (GLU)
     -24.391      -0.220      24.171       4.690       5.154    A|260:N=CA (MET)
     -24.214      -0.220      23.994       4.690       5.116    A|186:N=CA (HIS)
      22.140       1.760     -20.380       3.990      -5.108    A|216:CA=CB (PRO)
     -61.683       8.150      69.833      13.690       5.101    A|7:CA=CB (THR)
      19.515       1.380     -18.135       3.560      -5.094    B|151:CA=CB (GLU)
     -23.999      -0.220      23.779       4.690       5.070    B|250:N=CA (HIS)
     -18.396       3.650      22.046       4.350       5.068    B|260:CB=CG (MET)
     -23.932      -0.220      23.712       4.690       5.056    A|222:N=CA (PHE)
     -19.205      -0.180      19.025       3.810       4.993    B|243:CB=CG2 (VAL)
 

  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)
             4.91                B|154:O (THR)        
             4.88                A|154:O (THR)        
             4.50                A|272:C (GLN)        
             4.40                B|272:C (GLN)        
             4.39                A|76:CE2 (TYR)       
             4.38                B|289:CD1 (LEU)      
             4.38                A|289:CD1 (LEU)      
             4.36                A|42:CD1 (LEU)       
             4.35                B|42:CD1 (LEU)       
             4.31                B|76:CE2 (TYR)       
             4.27                B|178:CB (GLU)       
             3.92                A|289:CD2 (LEU)      
             3.87                A|237:O (MET)        
             3.86                B|289:CD2 (LEU)      
             3.82                B|237:O (MET)        
             3.80                B|178:O (GLU)        
             3.75                A|23:O (TYR)         
             3.73                B|128:CG1 (VAL)      
             3.72                A|76:CD2 (TYR)       
             3.71                A|128:CG1 (VAL)      
             3.66                A|44:OD1 (ASN)       
             3.66                B|76:CD2 (TYR)       
             3.66                B|23:O (TYR)         
             3.66                B|44:OD1 (ASN)       
             3.61                A|80:O (PRO)         
             3.57                B|283:CG (LYS)       
             3.56                B|80:O (PRO)         
             3.48                A|283:CG (LYS)       
             3.41                A|190:CE2 (TYR)      
             3.39                B|283:CD (LYS)       
             3.39                B|190:CE2 (TYR)      
             3.25                A|283:CD (LYS)       
             3.20                B|207:CB (ILE)       
             3.18                B|190:OH (TYR)       
             3.18                A|23:C (TYR)         
             3.17                B|180:CB (TRP)       
             3.14                A|180:CB (TRP)       
             3.13                A|190:OH (TYR)       
             3.12                B|23:C (TYR)         
             3.09                B|92:CA (GLY)        
             3.09                B|243:CG1 (VAL)      
             3.07                A|270:N (VAL)        
             3.06                A|156:N (ASP)        
             3.04                A|243:CG1 (VAL)      
             3.01                B|180:CE2 (TRP)      
             3.01                B|207:CD1 (ILE)      
             3.01                A|180:CE2 (TRP)      
             3.00                A|92:CA (GLY)        
 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
            98.86                A|23:OH (TYR)        
            98.86                B|23:OH (TYR)        
            98.71                A|35:CG (GLN)        
            98.71                B|35:CG (GLN)        
            95.52                A|177:NE2 (GLN)      
            95.52                B|177:NE2 (GLN)      
            94.50                B|154:CG2 (THR)      
            94.50                A|154:CG2 (THR)      
            93.34                B|177:OE1 (GLN)      
            93.34                A|177:OE1 (GLN)      
            92.11                A|154:OG1 (THR)      
            92.11                B|154:OG1 (THR)      
            92.01                B|26:OE2 (GLU)       
            92.01                A|26:OE2 (GLU)       
            91.59                A|181:OE1 (GLU)      
            91.59                B|181:OE1 (GLU)      
            91.03                B|260:CE (MET)       
            91.03                A|260:CE (MET)       
            90.05                B|234:CG (LYS)       
            90.05                A|234:CG (LYS)       
            89.89                A|260:CG (MET)       
            89.89                B|260:CG (MET)       
            89.17                A|104:CD1 (LEU)      
            89.17                B|104:CD1 (LEU)      
            87.48                B|104:CD2 (LEU)      
            87.48                A|104:CD2 (LEU)      
            87.22                A|151:OE1 (GLU)      
            87.22                B|151:OE1 (GLU)      
            86.81                A|35:OE1 (GLN)       
            86.81                B|35:OE1 (GLN)       
            86.26                A|63:OE1 (GLN)       
            86.26                B|63:OE1 (GLN)       
            84.93                A|7:O (THR)          
            84.92                B|181:CD (GLU)       
            84.92                A|181:CD (GLU)       
            84.65                A|234:CD (LYS)       
            84.65                B|234:CD (LYS)       
            83.97                B|22:CG (LYS)        
            83.97                A|22:CG (LYS)        
            82.83                B|283:NZ (LYS)       
            82.83                A|283:NZ (LYS)       
            81.75                B|207:O (ILE)        
            80.58                B|26:OE1 (GLU)       
            80.58                A|26:OE1 (GLU)       
            78.62                B|35:NE2 (GLN)       
            78.62                A|35:NE2 (GLN)       
            78.13                A|180:CZ2 (TRP)      
            78.13                B|180:CZ2 (TRP)      
            77.14                A|234:NZ (LYS)       
            77.14                B|234:NZ (LYS)       
            76.09                B|22:CE (LYS)        
            76.09                A|22:CE (LYS)        
            73.63                B|63:NE2 (GLN)       
            73.63                A|63:NE2 (GLN)       
            73.35                A|156:OD1 (ASP)      
            73.35                B|156:OD1 (ASP)      
            72.71                B|283:CE (LYS)       
            72.71                A|283:CE (LYS)       
            72.32                A|99:OG1 (THR)       
            72.32                B|99:OG1 (THR)       
            71.81                A|7:CA (THR)         
            69.63                B|234:CE (LYS)       
            69.63                A|234:CE (LYS)       
            69.45                A|7:C (THR)          
            68.82                B|14:CE2 (TYR)       
            68.82                A|14:CE2 (TYR)       
            67.36                B|14:CE1 (TYR)       
            67.36                A|14:CE1 (TYR)       
            66.10                B|272:O (GLN)        
            66.10                A|272:O (GLN)        
            65.49                B|156:CG (ASP)       
            65.49                A|156:CG (ASP)       
            65.42                A|183:O (SER)        
            65.24                B|178:OE1 (GLU)      
            64.99                B|101:CD (PRO)       
            64.99                A|101:CD (PRO)       
            64.59                A|156:OD2 (ASP)      
            64.59                B|156:OD2 (ASP)      
            64.34                B|181:OE2 (GLU)      
            64.34                A|181:OE2 (GLU)      
            64.06                B|178:OE2 (GLU)      
            63.98                B|207:C (ILE)        
            63.61                A|181:CG (GLU)       
            63.61                B|181:CG (GLU)       
            63.43                B|14:CZ (TYR)        
            63.43                A|14:CZ (TYR)        
            63.10                B|23:CE1 (TYR)       
            63.10                A|23:CE1 (TYR)       
            63.02                A|14:CD2 (TYR)       
            63.02                B|14:CD2 (TYR)       
            62.26                A|104:CG (LEU)       
            62.26                B|104:CG (LEU)       
            61.47                B|207:CG2 (ILE)      
            61.17                A|22:CD (LYS)        
            61.17                B|22:CD (LYS)        
            61.13                B|237:CE (MET)       
            61.13                A|237:CE (MET)       
            61.13                A|14:OH (TYR)        
            61.13                B|14:OH (TYR)        
            60.22                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        14.567
       280.8     B|89:CA(GLU)        
       208.1     B|217:CA(GLU)       
       198.7     B|218:CA(GLU)       
       186.6     B|9:CZ(ARG)         
       179.0     B|289:CA(LEU)       
       175.3     A|217:CA(GLU)       
       173.2     B|220:CA(MET)       
       170.1     B|215:CA(LEU)       
       168.3     B|90:CD(PRO)        
       164.0     B|220:CB(MET)       
       159.3     B|89:C(GLU)         
       154.3     B|89:CB(GLU)        
       150.6     A|218:CA(GLU)       
       148.7     A|215:CA(LEU)       
       148.3     B|19:CD(PRO)        
       139.8     B|186:C(HIS)        
       139.4     A|87:CD(PRO)        
       138.8     B|215:C(LEU)        
       138.6     B|90:N(PRO)         
       137.3     B|187:CD(PRO)       
       136.5     B|289:CB(LEU)       
       134.0     B|216:CD(PRO)       
       128.4     B|216:N(PRO)        
       124.7     B|215:CB(LEU)       
       121.3     B|247:CA(LEU)       
       121.3     B|187:N(PRO)        
       117.5     B|18:C(VAL)         
       116.0     A|220:CA(MET)       
       115.1     A|89:CG(GLU)        
       114.0     A|220:CB(MET)       
       112.1     B|9:NE(ARG)         
       111.2     A|90:CD(PRO)        
       110.7     B|9:NH1(ARG)        
       109.2     B|218:CB(GLU)       
       108.1     B|9:NH2(ARG)        
       108.0     B|217:CB(GLU)       
       107.3     B|87:CA(PRO)        
       106.7     A|89:CD(GLU)        
       105.2     B|19:N(PRO)         
       104.8     A|86:C(ASP)         
       102.7     B|10:CA(PRO)        
       102.3     A|215:CB(LEU)       
       102.2     A|87:N(PRO)         
        96.1     A|217:CB(GLU)       
        94.3     B|247:CB(LEU)       
        93.8     A|187:CD(PRO)       
        93.7     B|89:N(GLU)         
        92.8     A|90:CA(PRO)        
        91.4     A|38:CB(PRO)        
        91.1     B|223:CB(MET)       
        90.5     B|223:CA(MET)       
        89.2     A|186:CA(HIS)       
        88.4     A|247:CA(LEU)       
        84.6     B|217:N(GLU)        
        84.1     B|218:N(GLU)        
        84.0     B|10:CB(PRO)        
        84.0     B|237:CA(MET)       
        83.4     A|89:CA(GLU)        
        81.7     A|218:CB(GLU)       
        81.1     A|187:N(PRO)        
        80.8     B|186:CA(HIS)       
        80.5     A|90:CB(PRO)        
        80.0     A|87:CG(PRO)        
        76.5     B|237:CB(MET)       
        75.8     B|19:CG(PRO)        
        74.6     A|220:CG(MET)       
        74.2     A|90:CG(PRO)        
        73.8     A|89:OE2(GLU)       
        73.6     B|90:CA(PRO)        
        73.6     B|94:CA(GLU)        
        72.7     B|220:CG(MET)       
        69.7     A|247:CB(LEU)       
        69.6     B|216:CA(PRO)       
        69.3     A|237:CA(MET)       
        68.8     A|218:N(GLU)        
        68.5     B|87:N(PRO)         
        67.5     B|90:CG(PRO)        
        67.4     B|215:N(LEU)        
        67.3     A|217:N(GLU)        
        67.1     A|289:CA(LEU)       
        66.8     A|89:CB(GLU)        
        66.2     A|237:CB(MET)       
        65.6     A|90:N(PRO)         
        65.6     B|289:N(LEU)        
        65.3     B|10:CG(PRO)        
        64.4     B|90:CB(PRO)        
        64.0     A|223:CA(MET)       
        64.0     A|10:CA(PRO)        
        63.9     A|186:C(HIS)        
        63.8     B|220:N(MET)        
        63.8     B|222:CA(PHE)       
        62.6     A|216:CD(PRO)       
        61.9     A|187:CA(PRO)       
        61.9     B|18:CA(VAL)        
        61.7     B|87:CD(PRO)        
        60.9     B|87:CB(PRO)        
        60.4     B|10:N(PRO)         
        59.8     A|10:CD(PRO)        
        59.1     A|10:CG(PRO)        
        59.1     A|89:OE1(GLU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
