 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0130       0.665      4166.75       0.883
     ANGL bond angles (degs)        6406       2.000        1.57       0.982     12365.33       1.930
     TORS split-harmonic tors       1049       0.000       23.56       1.505         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.56                  3269.10       3.116
     TRIG.onal planes (angs)         110       2.000      0.0138       0.690       104.60       0.951
     PLAN general plane (angs)       666       5.000      0.0208       1.040      3603.48       5.411
     BCORrelations (angs*2)         4718      20.000       1.577       0.269      6828.04       1.447
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5292       4.000                             40919.61
     CHIRAL (gelly semiharmon)       584       5.000                                25.65
     SIM similarity restraint for NCS and/or TARGET                               7748.92
     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                           4.02 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         5 bond lengths. Worst is     7.8 sigs     1.88 Angs B|187:CB=CG (PRO)
 WARNING:        21 bond angles.  Worst is     8.1 sigs   141.98 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     6.1 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        15 idealD contacts. Worst     9.7 sigs     1.59 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0130         1.572  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.884       1.495      -0.389       0.050      -7.781    B|187:CB=CG (PRO)
       1.821       1.495      -0.326       0.050      -6.527    B|90:CB=CG (PRO)
       1.777       1.495      -0.282       0.050      -5.637    A|87:CB=CG (PRO)
       1.661       1.525      -0.136       0.026      -5.226    B|89:CA=C (GLU)
       1.387       1.515       0.128       0.025       5.132    B|9:CG=CD (ARG)
       1.427       1.338      -0.089       0.019      -4.707    B|89:C(GLU)=B|90:N(PRO)
       1.398       1.521       0.123       0.027       4.546    B|9:CB=CG (ARG)
       1.438       1.535       0.097       0.022       4.395    B|9:CA=CB (ARG)
       1.635       1.525      -0.110       0.026      -4.228    B|215:CA=C (LEU)
       1.616       1.531      -0.085       0.020      -4.226    B|90:CA=CB (PRO)
       1.369       1.502       0.133       0.033       4.024    A|38:CG=CD (PRO)
       1.382       1.459       0.077       0.020       3.875    A|91:N=CA (SER)
       1.395       1.460       0.065       0.017       3.805    B|9:CD=NE (ARG)
       1.468       1.533       0.065       0.018       3.589    A|90:CA=CB (PRO)
       1.524       1.474      -0.050       0.014      -3.556    B|90:CD=N (PRO)
       1.610       1.533      -0.077       0.023      -3.357    B|215:CA=CB (LEU)
       1.413       1.336      -0.077       0.023      -3.343    A|185:C(THR)=A|186:N(HIS)
       1.454       1.517       0.063       0.019       3.293    A|89:CB=CG (GLU)
       1.616       1.521      -0.095       0.029      -3.259    B|215:CB=CG (LEU)
       1.459       1.524       0.065       0.020       3.245    A|90:CA=C (PRO)
       1.587       1.524      -0.063       0.020      -3.175    B|187:CA=C (PRO)
       1.604       1.525      -0.079       0.026      -3.032    A|7:CA=C (THR)
       1.396       1.338      -0.058       0.019      -3.029    B|215:C(LEU)=B|216:N(PRO)
       1.602       1.502      -0.100       0.033      -3.022    B|187:CG=CD (PRO)
       1.267       1.336       0.069       0.023       3.004    A|90:C(PRO)=A|91:N(SER)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     141.982     121.700     -20.282       2.500      -8.113    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.188     110.200     -12.988       1.900      -6.836    B|215:CB=CA=C (LEU)
     135.408     117.100     -18.308       2.800      -6.539    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.516     111.000      17.484       2.700       6.476    B|218:N=CA=C (GLU)
     109.245     121.100      11.855       1.900       6.240    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.818     113.400      13.582       2.200       6.174    B|9:CA=CB=CG (ARG)
     137.031     121.700     -15.331       2.500      -6.132    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     107.152     120.600      13.448       2.200       6.113    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     122.445     110.400     -12.045       2.000      -6.022    B|89:CB=CA=C (GLU)
      92.762     104.000      11.238       1.900       5.915    A|90:CA=CB=CG (PRO)
      99.589     111.800      12.211       2.100       5.815    B|9:CG=CD=NE (ARG)
     140.934     127.000     -13.934       2.400      -5.806    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     133.111     117.100     -16.011       2.800      -5.718    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     100.984     113.400      12.416       2.200       5.644    A|86:CA=CB=CG (ASP)
      97.831     111.600      13.769       2.600       5.296    B|9:CB=CG=CD (ARG)
     131.907     117.100     -14.807       2.800      -5.288    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      96.762     111.000      14.238       2.700       5.273    B|185:N=CA=C (THR)
     111.082     121.100      10.018       1.900       5.272    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     101.129     110.600       9.471       1.800       5.262    B|94:N=CA=CB (GLU)
      97.064     111.000      13.936       2.700       5.161    A|186:N=CA=C (HIS)
      97.315     111.000      13.685       2.700       5.068    B|222:N=CA=C (PHE)
     133.826     121.700     -12.126       2.500      -4.850    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      97.967     111.000      13.033       2.700       4.827    A|86:N=CA=C (ASP)
     123.936     111.000     -12.936       2.700      -4.791    B|122:N=CA=C (LYS)
     112.048     121.100       9.052       1.900       4.764    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     133.393     121.700     -11.693       2.500      -4.677    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
      98.377     111.000      12.623       2.700       4.675    B|155:N=CA=C (TRP)
     100.004     112.100      12.096       2.600       4.652    A|90:N=CA=C (PRO)
     125.982     115.300     -10.682       2.300      -4.644    B|215:CA=CB=CG (LEU)
     133.196     121.700     -11.496       2.500      -4.598    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.344     110.600       8.256       1.800       4.587    B|205:N=CA=CB (GLN)
      98.670     111.000      12.330       2.700       4.567    A|242:N=CA=C (THR)
      98.696     111.000      12.304       2.700       4.557    B|204:N=CA=C (ILE)
     133.052     121.700     -11.352       2.500      -4.541    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      97.661     102.600       4.939       1.100       4.490    A|187:N=CA=CB (PRO)
     132.881     121.700     -11.181       2.500      -4.472    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     105.487     111.700       6.213       1.400       4.438    B|90:CA=N=CD (PRO)
     122.966     111.000     -11.966       2.700      -4.432    B|86:N=CA=C (ASP)
     102.630     110.600       7.970       1.800       4.428    A|205:N=CA=CB (GLN)
     100.703     112.100      11.397       2.600       4.384    A|216:N=CA=C (PRO)
      98.048     103.300       5.252       1.200       4.377    A|38:N=CA=CB (PRO)
      99.190     111.000      11.810       2.700       4.374    A|204:N=CA=C (ILE)
     123.551     110.500     -13.051       3.000      -4.350    B|104:CD1=CG=CD2 (LEU)
     107.630     117.200       9.570       2.200       4.350    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     123.166     111.600     -11.566       2.700      -4.284    B|185:CB=CA=C (THR)
     102.640     114.200      11.560       2.700       4.281    A|13:CB=CG=CD (GLU)
      89.817     106.500      16.683       3.900       4.278    B|90:CB=CG=CD (PRO)
      98.190     103.300       5.110       1.200       4.259    B|90:N=CA=CB (PRO)
     128.706     117.100     -11.606       2.800      -4.145    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.945     121.700     -10.245       2.500      -4.098    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     100.017     111.000      10.983       2.700       4.068    A|37:N=CA=C (ARG)
     101.831     112.000      10.169       2.500       4.068    A|90:CB=CA=C (PRO)
     118.299     120.300       2.001       0.500       4.001    A|130:NE=CZ=NH2 (ARG)
     131.684     121.700      -9.984       2.500      -3.993    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     103.464     110.600       7.136       1.800       3.965    A|218:N=CA=CB (GLU)
     102.644     110.400       7.756       2.000       3.878    B|208:N=CA=CB (LEU)
     131.359     121.700      -9.659       2.500      -3.864    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     131.230     121.700      -9.530       2.500      -3.812    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
      99.232     103.800       4.568       1.200       3.807    A|90:CG=CD=N (PRO)
     121.089     111.000     -10.089       2.700      -3.737    A|147:N=CA=C (LYS)
     127.551     117.100     -10.451       2.800      -3.733    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     121.065     111.000     -10.065       2.700      -3.728    B|147:N=CA=C (LYS)
     131.008     121.700      -9.308       2.500      -3.723    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     130.960     121.700      -9.260       2.500      -3.704    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.256     110.600      -6.656       1.800      -3.698    A|9:N=CA=CB (ARG)
     121.467     113.400      -8.067       2.200      -3.667    B|120:CA=CB=CG (ASP)
     130.860     121.700      -9.160       2.500      -3.664    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     112.525     120.100       7.575       2.100       3.607    B|215:CA=C=O (LEU)
     123.150     121.000      -2.150       0.600      -3.584    B|127:CB=CG=CD1 (TYR)
     123.148     121.000      -2.148       0.600      -3.580    A|127:CB=CG=CD2 (TYR)
     101.335     111.000       9.665       2.700       3.580    B|37:N=CA=C (ARG)
     130.641     121.700      -8.941       2.500      -3.577    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     103.265     110.400       7.135       2.000       3.567    A|13:CB=CA=C (GLU)
     130.597     121.700      -8.897       2.500      -3.559    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     122.077     120.300      -1.777       0.500      -3.553    A|130:NE=CZ=NH1 (ARG)
     101.437     111.000       9.563       2.700       3.542    B|93:N=CA=C (LEU)
     118.882     121.000       2.118       0.600       3.530    A|127:CB=CG=CD1 (TYR)
     118.916     121.000       2.084       0.600       3.473    B|127:CB=CG=CD2 (TYR)
     130.350     121.700      -8.650       2.500      -3.460    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.250     121.700      -8.550       2.500      -3.420    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     124.715     117.200      -7.515       2.200      -3.416    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     120.907     113.400      -7.507       2.200      -3.412    A|234:CA=CB=CG (LYS)
     120.458     111.600      -8.858       2.600      -3.407    B|22:CB=CG=CD (LYS)
     124.378     119.300      -5.078       1.500      -3.385    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     130.101     121.700      -8.401       2.500      -3.360    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     104.557     110.600       6.043       1.800       3.357    B|121:N=CA=CB (GLN)
     130.086     121.700      -8.386       2.500      -3.354    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     116.627     110.300      -6.327       1.900      -3.330    A|154:N=CA=CB (THR)
     129.992     121.700      -8.292       2.500      -3.317    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     104.145     111.400       7.255       2.200       3.298    B|204:CG1=CB=CG2 (ILE)
     103.922     110.400       6.478       2.000       3.239    A|220:CB=CA=C (MET)
     103.724     112.100       8.376       2.600       3.221    A|187:N=CA=C (PRO)
     105.530     114.200       8.670       2.700       3.211    B|94:CB=CG=CD (GLU)
     102.336     111.000       8.664       2.700       3.209    A|93:N=CA=C (LEU)
     104.090     112.000       7.910       2.500       3.164    A|187:CB=CA=C (PRO)
     129.579     121.700      -7.879       2.500      -3.152    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.449     121.700      -7.749       2.500      -3.099    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     125.758     117.100      -8.658       2.800      -3.092    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     118.209     111.500      -6.709       2.200      -3.050    A|84:N=CA=CB (VAL)
     126.882     121.100      -5.782       1.900      -3.043    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.393      90.000      85.607      20.000       4.280    A|81:CA=CB=CG=CD1 (PHE)
       5.265      90.000      84.735      20.000       4.237    B|81:CA=CB=CG=CD1 (PHE)
    -120.129    -180.000     -59.871      15.000      -3.991    B|184:CB=CG=CD=NE (ARG)
    -120.454    -180.000     -59.546      15.000      -3.970    A|58:CA=CB=CG=CD2 (LEU)
      10.749      90.000      79.251      20.000       3.963    B|53:CA=CB=CG=CD1 (TRP)
    -120.662    -180.000     -59.338      15.000      -3.956    A|181:N=CA=CB=CG (GLU)
     121.180     180.000      58.820      15.000       3.921    B|154:N=CA=CB=CG2 (THR)
      11.908      90.000      78.092      20.000       3.905    A|53:CA=CB=CG=CD1 (TRP)
    -118.561     -60.000      58.561      15.000       3.904    A|184:CB=CG=CD=NE (ARG)
     121.620     180.000      58.380      15.000       3.892    B|260:CA=CB=CG=SD (MET)
     121.904     180.000      58.096      15.000       3.873    B|57:N=CA=CB=CG2 (ILE)
      14.146      90.000      75.854      20.000       3.793    A|139:CA=CB=CG=CD1 (TYR)
      14.499      90.000      75.501      20.000       3.775    B|139:CA=CB=CG=CD1 (TYR)
    -125.220    -180.000     -54.780      15.000      -3.652    A|106:CA=CB=CG=CD (LYS)
     126.167     180.000      53.833      15.000       3.589    A|111:CA=CB=CG=CD2 (LEU)
     113.680      60.000     -53.680      15.000      -3.579    B|217:N=CA=CB=CG (GLU)
    -126.738    -180.000     -53.262      15.000      -3.551    B|287:N=CA=CB=SG (CYS)
       7.028      60.000      52.972      15.000       3.531    B|230:CG=CD=CE=NZ (LYS)
     112.568      60.000     -52.568      15.000      -3.505    B|220:CA=CB=CG=SD (MET)
     127.522     180.000      52.478      15.000       3.499    A|204:N=CA=CB=CG2 (ILE)
     127.612     180.000      52.388      15.000       3.493    B|94:CA=CB=CG=CD (GLU)
     127.792     180.000      52.208      15.000       3.481    A|289:CA=CB=CG=CD2 (LEU)
    -112.129     -60.000      52.129      15.000       3.475    A|93:CA=CB=CG=CD2 (LEU)
    -159.424     -90.000      69.424      20.000       3.471    A|186:CA=CB=CG=ND1 (HIS)
     128.011     180.000      51.989      15.000       3.466    B|111:CA=CB=CG=CD2 (LEU)
     128.048     180.000      51.952      15.000       3.463    B|217:CA=CB=CG=CD (GLU)
    -128.081    -180.000     -51.919      15.000      -3.461    A|287:N=CA=CB=SG (CYS)
     128.087     180.000      51.913      15.000       3.461    B|289:CA=CB=CG=CD2 (LEU)
    -111.892     -60.000      51.892      15.000       3.459    B|31:N=CA=CB=CG (LEU)
    -128.507    -180.000     -51.493      15.000      -3.433    A|182:CA=CB=CG=CD2 (LEU)
      -8.704     -60.000     -51.296      15.000      -3.420    B|31:CA=CB=CG=CD2 (LEU)
     111.248      60.000     -51.248      15.000      -3.417    B|122:CG=CD=CE=NZ (LYS)
    -128.789    -180.000     -51.211      15.000      -3.414    B|182:CA=CB=CG=CD2 (LEU)
     111.176      60.000     -51.176      15.000      -3.412    B|234:CG=CD=CE=NZ (LYS)
    -129.019    -180.000     -50.981      15.000      -3.399    A|289:N=CA=CB=CG (LEU)
    -129.272    -180.000     -50.728      15.000      -3.382    B|289:N=CA=CB=CG (LEU)
     110.474      60.000     -50.474      15.000      -3.365    A|223:CB=CG=SD=CE (MET)
    -129.846    -180.000     -50.154      15.000      -3.344    A|223:N=CA=CB=CG (MET)
    -109.714     -60.000      49.714      15.000       3.314    B|209:N=CA=CB=CG (GLU)
    -130.353    -180.000     -49.647      15.000      -3.310    B|58:CA=CB=CG=CD2 (LEU)
    -130.535    -180.000     -49.465      15.000      -3.298    A|60:N=CA=CB=CG (MET)
    -109.312     -60.000      49.312      15.000       3.287    A|220:N=CA=CB=CG (MET)
    -130.715    -180.000     -49.285      15.000      -3.286    B|242:N=CA=CB=CG2 (THR)
    -109.243     -60.000      49.243      15.000       3.283    B|9:N=CA=CB=CG (ARG)
    -109.208     -60.000      49.208      15.000       3.281    B|12:N=CA=CB=CG (LEU)
    -109.141     -60.000      49.141      15.000       3.276    A|209:N=CA=CB=CG (GLU)
    -108.785     -60.000      48.785      15.000       3.252    A|206:CB=CG=CD=CE (LYS)
    -131.223    -180.000     -48.777      15.000      -3.252    B|275:CA=CB=CG=CD (ARG)
     108.725      60.000     -48.725      15.000      -3.248    B|209:CA=CB=CG=CD (GLU)
    -131.773    -180.000     -48.227      15.000      -3.215    B|60:N=CA=CB=CG (MET)
    -132.014    -180.000     -47.986      15.000      -3.199    A|275:CA=CB=CG=CD (ARG)
     107.897      60.000     -47.897      15.000      -3.193    A|209:CA=CB=CG=CD (GLU)
    -107.695     -60.000      47.695      15.000       3.180    B|206:CB=CG=CD=CE (LYS)
    -107.085     -60.000      47.085      15.000       3.139    B|41:CA=CB=CG=CD2 (LEU)
    -133.036    -180.000     -46.964      15.000      -3.131    A|184:N=CA=CB=CG (ARG)
    -106.957     -60.000      46.957      15.000       3.130    B|181:CA=CB=CG=CD (GLU)
     133.106     180.000      46.894      15.000       3.126    A|94:CA=CB=CG=CD (GLU)
    -133.268    -180.000     -46.732      15.000      -3.115    A|12:N=CA=CB=CG (LEU)
    -133.551    -180.000     -46.449      15.000      -3.097    A|234:CA=CB=CG=CD (LYS)
    -106.275     -60.000      46.275      15.000       3.085    A|41:CA=CB=CG=CD2 (LEU)
    -133.837    -180.000     -46.163      15.000      -3.078    B|9:CB=CG=CD=NE (ARG)
     133.893     180.000      46.107      15.000       3.074    A|234:N=CA=CB=CG (LYS)
     106.063      60.000     -46.063      15.000      -3.071    A|147:CA=CB=CG=CD (LYS)
      13.989      60.000      46.011      15.000       3.067    A|230:CB=CG=CD=CE (LYS)
     105.970      60.000     -45.970      15.000      -3.065    B|147:CA=CB=CG=CD (LYS)
     134.249     180.000      45.751      15.000       3.050    A|283:CG=CD=CE=NZ (LYS)
    -105.514     -60.000      45.514      15.000       3.034    B|181:N=CA=CB=CG (GLU)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.067       0.020       3.344    A|13:CD=CG=OE1=OE2 (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.122       0.020       6.113    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.094       0.020       4.689    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.092       0.020       4.614    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.084       0.020       4.207    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.082       0.020       4.092    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.079       0.020       3.962    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.067       0.020       3.350    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.065       0.020       3.234    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.064       0.020       3.195    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.586       3.520       1.934       0.200       9.668    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.676       3.440       1.764       0.200       8.820    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.056       3.520       1.464       0.200       7.322    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.222       3.670       1.448       0.200       7.242    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.244       3.670       1.426       0.200       7.129    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.159       3.440       1.281       0.200       6.404    A|90:O=CG (PRO)
       1.911       3.040       1.129       0.200       5.645    B|214:O(SER)=B|215:O(LEU)
       2.786       3.880       1.094       0.200       5.472    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.582       3.670       1.088       0.200       5.441    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.963       3.040       1.077       0.200       5.384    B|219:O(THR)=B|222:O(PHE)
       2.304       3.370       1.066       0.200       5.332    A|90:C=CG (PRO)
       2.516       3.570       1.054       0.200       5.269    B|18:CA(VAL)=B|19:CD(PRO)
       2.794       3.840       1.046       0.200       5.230    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.798       3.840       1.042       0.200       5.211    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.510       3.520       1.010       0.200       5.050    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.444       3.440       0.996       0.200       4.978    A|214:O(SER)=A|216:CD(PRO)
       2.547       3.540       0.993       0.200       4.967    A|204:CG2(ILE)=A|205:N(GLN)
       2.225       3.190       0.965       0.200       4.826    A|186:O(HIS)=A|187:CD(PRO)
       2.898       3.860       0.962       0.200       4.811    A|201:CG(LYS)=A|220:CE(MET)
       2.878       3.840       0.962       0.200       4.810    B|19:CG(PRO)=B|170:CA(GLY)
       2.523       3.470       0.947       0.200       4.737    B|218:O(GLU)=B|219:CB(THR)
       2.504       3.440       0.936       0.200       4.681    B|222:O(PHE)=B|223:CB(MET)
       2.651       3.520       0.869       0.200       4.347    A|187:CD(PRO)=A|188:N(VAL)
       2.676       3.540       0.864       0.200       4.318    B|204:CG2(ILE)=B|205:N(GLN)
       2.179       3.040       0.861       0.200       4.304    A|86:O(ASP)=A|87:O(PRO)
       2.985       3.840       0.855       0.200       4.275    B|86:CB(ASP)=B|90:CD(PRO)
       2.669       3.520       0.851       0.200       4.254    B|184:CG=NH1 (ARG)
       1.977       2.820       0.843       0.200       4.213    A|87:O(PRO)=A|89:N(GLU)
       2.604       3.440       0.836       0.200       4.181    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.444       3.270       0.826       0.200       4.132    A|185:C(THR)=A|186:O(HIS)
       3.055       3.880       0.825       0.200       4.123    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.448       3.270       0.822       0.200       4.112    A|86:O(ASP)=A|87:C(PRO)
       2.618       3.440       0.822       0.200       4.110    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       3.049       3.860       0.811       0.200       4.057    A|187:CD(PRO)=A|188:CG2(VAL)
       2.234       3.040       0.806       0.200       4.029    B|185:O(THR)=B|186:O(HIS)
       2.644       3.440       0.796       0.200       3.979    A|93:O(LEU)=A|94:CB(GLU)
       2.582       3.370       0.788       0.200       3.938    A|90:C=CD (PRO)
       2.255       3.040       0.785       0.200       3.926    A|85:O(ASN)=A|86:OD1(ASP)
       1.957       2.740       0.783       0.200       3.915    A|14:OH(TYR)=A|166:OE2(GLU)
       1.961       2.740       0.779       0.200       3.896    B|14:OH(TYR)=B|166:OE2(GLU)
       2.263       3.040       0.777       0.200       3.886    A|216:O(PRO)=A|217:O(GLU)
       3.089       3.860       0.771       0.200       3.855    A|215:CD2(LEU)=A|220:CG(MET)
       2.753       3.520       0.767       0.200       3.833    A|9:N(ARG)=A|10:CD(PRO)
       2.278       3.040       0.762       0.200       3.808    B|203:O(GLU)=B|204:O(ILE)
       2.811       3.570       0.759       0.200       3.794    A|37:CA(ARG)=A|38:CD(PRO)
       2.681       3.440       0.759       0.200       3.794    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       3.087       3.840       0.753       0.200       3.766    A|10:CD(PRO)=A|11:CD(PRO)
       2.290       3.040       0.750       0.200       3.750    A|242:O(THR)=A|243:O(VAL)
       2.724       3.470       0.746       0.200       3.728    A|87:O(PRO)=A|89:CA(GLU)
       2.845       3.590       0.745       0.200       3.727    B|111:CA=CD1 (LEU)
       2.296       3.040       0.744       0.200       3.718    B|92:O(GLY)=B|93:O(LEU)
       2.530       3.270       0.740       0.200       3.701    B|93:O(LEU)=B|94:C(GLU)
       2.851       3.590       0.739       0.200       3.695    A|111:CA=CD1 (LEU)
       2.533       3.270       0.737       0.200       3.685    A|85:O(ASN)=A|86:CG(ASP)
       2.814       3.550       0.736       0.200       3.679    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.858       3.590       0.732       0.200       3.662    A|215:CA=CD2 (LEU)
       2.731       3.460       0.729       0.200       3.644    A|57:O=CG2 (ILE)
       2.813       3.540       0.727       0.200       3.634    B|122:CB=CE (LYS)
       2.877       3.600       0.723       0.200       3.614    A|89:CA(GLU)=A|90:CA(PRO)
       2.648       3.370       0.722       0.200       3.611    A|89:C=CG (GLU)
       2.648       3.370       0.722       0.200       3.610    A|187:C=CD (PRO)
       3.119       3.840       0.721       0.200       3.604    B|89:CG(GLU)=B|90:CD(PRO)
       2.630       3.350       0.720       0.200       3.599    A|87:C(PRO)=A|89:N(GLU)
       2.727       3.440       0.713       0.200       3.566    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.507       3.220       0.713       0.200       3.565    A|86:CA=OD1 (ASP)
       2.560       3.270       0.710       0.200       3.550    B|214:O(SER)=B|215:C(LEU)
       2.881       3.590       0.709       0.200       3.544    B|31:CA=CD2 (LEU)
       3.152       3.860       0.708       0.200       3.539    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.814       3.520       0.706       0.200       3.529    B|9:N(ARG)=B|10:CD(PRO)
       2.572       3.270       0.698       0.200       3.490    A|217:O(GLU)=A|218:C(GLU)
       2.350       3.040       0.690       0.200       3.449    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.660       3.350       0.690       0.200       3.448    A|85:CG(ASN)=A|86:N(ASP)
       2.582       3.270       0.688       0.200       3.441    A|185:O(THR)=A|186:C(HIS)
       2.355       3.040       0.685       0.200       3.424    A|203:O(GLU)=A|204:O(ILE)
       2.839       3.520       0.681       0.200       3.405    B|146:CG(GLU)=B|149:ND1(HIS)
       2.995       3.670       0.675       0.200       3.376    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       3.166       3.840       0.674       0.200       3.368    B|89:CG(GLU)=B|90:CG(PRO)
       2.717       3.390       0.673       0.200       3.365    B|57:C=CG2 (ILE)
       2.372       3.040       0.668       0.200       3.340    A|241:O(THR)=A|242:O(THR)
       2.252       2.920       0.668       0.200       3.339    B|218:N=O (GLU)
       2.903       3.570       0.667       0.200       3.334    A|18:CA(VAL)=A|19:CD(PRO)
       2.905       3.570       0.665       0.200       3.324    A|86:CA(ASP)=A|87:CD(PRO)
       2.933       3.590       0.657       0.200       3.283    A|289:CA=CD1 (LEU)
       2.784       3.440       0.656       0.200       3.281    B|155:O(TRP)=B|156:CB(ASP)
       3.172       3.820       0.648       0.200       3.240    A|215:CD2(LEU)=A|220:SD(MET)
       3.197       3.840       0.643       0.200       3.214    A|10:CG(PRO)=A|11:CD(PRO)
       2.627       3.270       0.643       0.200       3.213    A|90:O(PRO)=A|91:C(SER)
       2.548       3.190       0.642       0.200       3.209    A|90:O=CB (PRO)
       2.949       3.590       0.641       0.200       3.205    B|289:CA=CD1 (LEU)
       2.659       3.300       0.641       0.200       3.204    A|242:CB(THR)=A|243:N(VAL)
       3.031       3.670       0.639       0.200       3.195    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       3.202       3.840       0.638       0.200       3.189    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.703       3.340       0.637       0.200       3.185    B|222:O=CD2 (PHE)
       3.224       3.860       0.636       0.200       3.182    A|34:CB(PHE)=A|93:CD1(LEU)
       2.634       3.270       0.636       0.200       3.180    B|214:C(SER)=B|215:O(LEU)
       2.937       3.570       0.633       0.200       3.166    B|37:CA(ARG)=B|38:CD(PRO)
       2.811       3.440       0.629       0.200       3.146    B|117:O(THR)=B|121:CB(GLN)
       2.742       3.370       0.628       0.200       3.139    B|187:C=CD (PRO)
       3.216       3.840       0.624       0.200       3.119    B|86:CB(ASP)=B|90:CG(PRO)
       2.946       3.570       0.624       0.200       3.118    A|100:CA(PRO)=A|101:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             6.27                B|178:O (GLU)        
             4.96                B|178:CB (GLU)       
             4.89                B|207:CG1 (ILE)      
             4.88                B|207:C (ILE)        
             4.66                A|183:CB (SER)       
             4.06                B|207:CD1 (ILE)      
             3.93                B|156:N (ASP)        
             3.91                A|156:N (ASP)        
             3.85                A|183:OG (SER)       
             3.73                B|207:CA (ILE)       
             3.31                B|207:CG2 (ILE)      
             3.24                B|207:CB (ILE)       
             3.21                B|99:OG1 (THR)       
             3.18                A|99:OG1 (THR)       
             3.15                B|22:CD (LYS)        
             3.12                A|22:CD (LYS)        
             3.08                B|207:O (ILE)        
             3.01                A|183:C (SER)        
 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
            98.60                B|35:CG (GLN)        
            98.60                A|35:CG (GLN)        
            94.68                A|154:CG2 (THR)      
            94.68                B|154:CG2 (THR)      
            91.01                A|177:NE2 (GLN)      
            91.01                B|177:NE2 (GLN)      
            89.41                A|177:OE1 (GLN)      
            89.41                B|177:OE1 (GLN)      
            89.15                B|35:OE1 (GLN)       
            89.15                A|35:OE1 (GLN)       
            88.82                B|234:CG (LYS)       
            88.82                A|234:CG (LYS)       
            88.34                A|104:CD2 (LEU)      
            88.34                B|104:CD2 (LEU)      
            88.01                B|154:OG1 (THR)      
            88.01                A|154:OG1 (THR)      
            87.45                A|22:CG (LYS)        
            87.45                B|22:CG (LYS)        
            86.98                B|104:CD1 (LEU)      
            86.98                A|104:CD1 (LEU)      
            85.73                B|260:CG (MET)       
            85.73                A|260:CG (MET)       
            84.04                B|26:OE2 (GLU)       
            84.04                A|26:OE2 (GLU)       
            82.54                B|234:CD (LYS)       
            82.54                A|234:CD (LYS)       
            80.88                B|181:OE1 (GLU)      
            80.88                A|181:OE1 (GLU)      
            80.52                B|22:CE (LYS)        
            80.52                A|22:CE (LYS)        
            78.21                A|181:CD (GLU)       
            78.21                B|181:CD (GLU)       
            77.81                A|260:CE (MET)       
            77.81                B|260:CE (MET)       
            77.22                B|26:OE1 (GLU)       
            77.22                A|26:OE1 (GLU)       
            72.40                A|7:O (THR)          
            71.80                B|63:OE1 (GLN)       
            71.80                A|63:OE1 (GLN)       
            71.61                B|35:NE2 (GLN)       
            71.61                A|35:NE2 (GLN)       
            71.58                A|234:NZ (LYS)       
            71.58                B|234:NZ (LYS)       
            70.78                B|178:OE2 (GLU)      
            66.43                B|178:CD (GLU)       
            64.55                A|234:CE (LYS)       
            64.55                B|234:CE (LYS)       
            64.41                A|183:O (SER)        
            63.93                B|178:OE1 (GLU)      
            62.15                B|207:O (ILE)        
            61.61                A|63:NE2 (GLN)       
            61.61                B|63:NE2 (GLN)       
            60.95                B|283:NZ (LYS)       
            60.95                A|283:NZ (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.727
        46.9     A|90:CG(PRO)        
        34.3     A|38:CB(PRO)        
        30.4     B|9:NH2(ARG)        
        21.1     A|89:OE2(GLU)       
        20.8     A|187:CD(PRO)       
        20.3     A|90:CB(PRO)        
        18.3     A|89:CD(GLU)        
        18.3     A|186:C(HIS)        
        17.8     A|89:CG(GLU)        
        17.7     A|90:CD(PRO)        
        17.7     A|90:C(PRO)         
        16.7     B|215:C(LEU)        
        16.5     A|186:O(HIS)        
        16.4     A|187:N(PRO)        
        15.7     A|90:O(PRO)         
        15.4     A|87:O(PRO)         
        14.4     B|222:O(PHE)        
        14.3     A|38:CG(PRO)        
        13.3     B|215:CA(LEU)       
        13.1     B|215:O(LEU)        
        12.8     A|90:CA(PRO)        
        12.7     B|9:CZ(ARG)         
        12.4     A|86:CA(ASP)        
        12.1     A|187:CA(PRO)       
        11.7     A|217:O(GLU)        
        11.6     B|90:CD(PRO)        
        11.4     A|86:N(ASP)         
        11.1     B|186:CA(HIS)       
        11.0     B|9:CG(ARG)         
        10.9     A|205:N(GLN)        
        10.9     A|10:CD(PRO)        
        10.8     B|218:O(GLU)        
        10.5     A|86:CG(ASP)        
        10.1     B|93:O(LEU)         
        10.0     A|85:C(ASN)         
         9.9     B|90:CG(PRO)        
         9.9     B|9:CD(ARG)         
         9.8     B|18:CA(VAL)        
         9.8     B|186:C(HIS)        
         9.8     A|215:CD2(LEU)      
         9.8     A|86:OD1(ASP)       
         9.8     B|205:N(GLN)        
         9.7     B|215:CB(LEU)       
         9.7     B|90:CB(PRO)        
         9.7     A|86:O(ASP)         
         9.6     B|9:CA(ARG)         
         9.4     B|89:CA(GLU)        
         9.4     B|122:N(LYS)        
         9.3     B|19:CD(PRO)        
         9.3     B|89:C(GLU)         
         9.2     B|214:O(SER)        
         9.2     A|186:CA(HIS)       
         9.0     A|204:O(ILE)        
         9.0     A|87:CG(PRO)        
         8.9     A|205:CA(GLN)       
         8.9     A|187:C(PRO)        
         8.6     A|89:CA(GLU)        
         8.6     A|87:C(PRO)         
         8.5     A|204:CG2(ILE)      
         8.5     B|9:CB(ARG)         
         8.4     B|122:CA(LYS)       
         8.4     A|204:C(ILE)        
         8.2     A|242:O(THR)        
         8.1     A|87:CB(PRO)        
         8.1     B|204:O(ILE)        
         8.0     B|187:CB(PRO)       
         8.0     B|186:O(HIS)        
         8.0     B|187:N(PRO)        
         7.9     B|216:N(PRO)        
         7.9     B|204:C(ILE)        
         7.9     B|219:O(THR)        
         7.8     B|218:N(GLU)        
         7.7     B|90:CA(PRO)        
         7.7     B|187:CG(PRO)       
         7.5     A|188:N(VAL)        
         7.4     A|38:CA(PRO)        
         7.4     B|86:CA(ASP)        
         7.4     A|89:N(GLU)         
         7.4     A|185:C(THR)        
         7.2     A|242:C(THR)        
         7.2     B|90:N(PRO)         
         7.2     A|11:CD(PRO)        
         7.1     B|9:NH1(ARG)        
         7.1     B|243:CG1(VAL)      
         7.1     B|155:C(TRP)        
         7.0     A|85:O(ASN)         
         7.0     B|86:CB(ASP)        
         7.0     B|187:CD(PRO)       
         7.0     B|187:CA(PRO)       
         6.8     A|216:O(PRO)        
         6.8     B|121:C(GLN)        
         6.8     A|216:CD(PRO)       
         6.7     B|218:CA(GLU)       
         6.7     B|219:CB(THR)       
         6.6     B|204:CA(ILE)       
         6.6     A|216:C(PRO)        
         6.6     B|222:C(PHE)        
         6.5     B|185:O(THR)        
         6.5     A|185:O(THR)        
         6.4     A|218:C(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
