 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0115       0.585      3231.02       0.685
     ANGL bond angles (degs)        6406       2.000        1.46       0.912     10647.12       1.662
     TORS split-harmonic tors       1049       0.000       23.52       1.503         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.52                  3250.81       3.099
     TRIG.onal planes (angs)         110       2.000      0.0102       0.511        57.34       0.521
     PLAN general plane (angs)       666       5.000      0.0189       0.947      2988.45       4.487
     BCORrelations (angs*2)         4718      20.000       1.549       0.264      6589.31       1.397
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5243       4.000                             37294.03
     CHIRAL (gelly semiharmon)       584       5.000                                32.22
     SIM similarity restraint for NCS and/or TARGET                               7003.61
     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                           3.76 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.7 sigs     1.73 Angs A|187:CB=CG (PRO)
 WARNING:        12 bond angles.  Worst is     7.5 sigs    96.86 degs B|9:CA=CB=CG (ARG)
 WARNING:         1 planes.       Worst is     5.7 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         5 idealD contacts. Worst     7.2 sigs     2.01 Angs A|90:O=CG (PRO)

 Weighted rms      0.0115         1.459  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.728       1.506      -0.222       0.039      -5.688    A|187:CB=CG (PRO)
       1.427       1.336      -0.091       0.023      -3.963    A|185:C(THR)=A|186:N(HIS)
       1.418       1.515       0.097       0.025       3.897    B|9:CG=CD (ARG)
       1.454       1.535       0.081       0.022       3.701    B|9:CA=CB (ARG)
       1.597       1.524      -0.073       0.020      -3.631    A|187:CA=C (PRO)
       1.616       1.521      -0.095       0.029      -3.279    B|215:CB=CG (LEU)
       1.609       1.525      -0.084       0.026      -3.249    B|215:CA=C (LEU)
       1.384       1.326      -0.058       0.018      -3.203    A|87:C(PRO)=A|88:N(GLY)
       1.588       1.524      -0.064       0.020      -3.195    B|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      96.861     113.400      16.539       2.200       7.518    B|9:CA=CB=CG (ARG)
     138.839     121.700     -17.139       2.500      -6.856    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.738     110.600     -12.138       1.800      -6.744    B|89:N=CA=CB (GLU)
      93.542     111.000      17.458       2.700       6.466    A|186:N=CA=C (HIS)
      98.602     111.800      13.198       2.100       6.285    B|9:CG=CD=NE (ARG)
      94.334     111.000      16.666       2.700       6.173    B|218:N=CA=C (GLU)
     136.702     121.700     -15.002       2.500      -6.001    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     131.878     117.100     -14.778       2.800      -5.278    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     125.215     111.000     -14.215       2.700      -5.265    B|122:N=CA=C (LYS)
     131.743     117.100     -14.643       2.800      -5.230    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      97.327     111.000      13.673       2.700       5.064    B|185:N=CA=C (THR)
      97.422     111.000      13.578       2.700       5.029    B|222:N=CA=C (PHE)
     138.760     127.000     -11.760       2.400      -4.900    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.852     112.000      12.148       2.500       4.859    A|90:CB=CA=C (PRO)
     102.131     110.600       8.469       1.800       4.705    B|94:N=CA=CB (GLU)
     133.412     121.700     -11.712       2.500      -4.685    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     123.537     111.000     -12.537       2.700      -4.644    B|86:N=CA=C (ASP)
     102.396     110.600       8.204       1.800       4.558    A|205:N=CA=CB (GLN)
     118.737     110.200      -8.537       1.900      -4.493    B|215:CB=CA=C (LEU)
     132.889     121.700     -11.189       2.500      -4.476    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     132.567     121.700     -10.867       2.500      -4.347    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     125.812     119.300      -6.512       1.500      -4.341    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     102.812     110.600       7.788       1.800       4.327    B|205:N=CA=CB (GLN)
      99.406     111.000      11.594       2.700       4.294    B|155:N=CA=C (TRP)
     100.948     112.100      11.152       2.600       4.289    A|90:N=CA=C (PRO)
     100.968     112.100      11.132       2.600       4.281    A|216:N=CA=C (PRO)
     132.312     121.700     -10.612       2.500      -4.245    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     132.110     121.700     -10.410       2.500      -4.164    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     122.879     110.500     -12.379       3.000      -4.126    B|104:CD1=CG=CD2 (LEU)
      96.964     104.800       7.836       1.900       4.124    B|90:CA=CB=CG (PRO)
     131.857     121.700     -10.157       2.500      -4.063    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.740     121.700     -10.040       2.500      -4.016    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     113.636     121.100       7.464       1.900       3.928    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      96.593     104.000       7.407       1.900       3.898    A|90:CA=CB=CG (PRO)
     118.093     110.400      -7.693       2.000      -3.847    B|89:CB=CA=C (GLU)
     121.240     111.000     -10.240       2.700      -3.793    A|147:N=CA=C (LYS)
     131.132     121.700      -9.432       2.500      -3.773    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     117.348     110.600      -6.748       1.800      -3.749    A|9:N=CA=CB (ARG)
     127.539     117.100     -10.439       2.800      -3.728    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     114.028     121.100       7.072       1.900       3.722    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.358     103.800       4.442       1.200       3.702    A|187:CG=CD=N (PRO)
     130.947     121.700      -9.247       2.500      -3.699    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.884     121.700      -9.184       2.500      -3.674    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.843     121.700      -9.143       2.500      -3.657    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     123.701     115.300      -8.401       2.300      -3.653    B|215:CA=CB=CG (LEU)
     120.856     111.000      -9.856       2.700      -3.651    B|147:N=CA=C (LYS)
     130.567     121.700      -8.867       2.500      -3.547    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     112.736     120.100       7.364       2.100       3.507    A|186:CA=C=O (HIS)
      97.944     103.200       5.256       1.500       3.504    B|187:CG=CD=N (PRO)
     116.829     110.300      -6.529       1.900      -3.436    A|154:N=CA=CB (THR)
     120.912     113.400      -7.512       2.200      -3.415    A|234:CA=CB=CG (LYS)
     130.189     121.700      -8.489       2.500      -3.396    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.178     121.700      -8.478       2.500      -3.391    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     120.749     111.600      -9.149       2.700      -3.388    B|7:CB=CA=C (THR)
     106.782     111.500       4.718       1.400       3.370    A|187:CA=N=CD (PRO)
     103.700     110.400       6.700       2.000       3.350    A|13:CB=CA=C (GLU)
     130.045     121.700      -8.345       2.500      -3.338    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.191     114.200      -8.991       2.700      -3.330    B|89:CB=CG=CD (GLU)
     113.301     120.600       7.299       2.200       3.318    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.048     111.000       8.952       2.700       3.315    A|37:N=CA=C (ARG)
     102.080     111.000       8.920       2.700       3.304    B|37:N=CA=C (ARG)
     119.869     111.000      -8.869       2.700      -3.285    B|188:N=CA=C (VAL)
     116.577     111.000      -5.577       1.700      -3.280    B|104:CB=CG=CD1 (LEU)
     104.290     111.500       7.210       2.200       3.277    B|188:N=CA=CB (VAL)
     119.752     111.000      -8.752       2.700      -3.242    B|186:N=CA=C (HIS)
     120.342     111.600      -8.742       2.700      -3.238    B|185:CB=CA=C (THR)
     129.075     122.300      -6.775       2.100      -3.226    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     105.491     114.200       8.709       2.700       3.225    B|94:CB=CG=CD (GLU)
     107.186     111.700       4.514       1.400       3.224    B|187:CA=N=CD (PRO)
     129.724     121.700      -8.024       2.500      -3.210    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.655     121.700      -7.955       2.500      -3.182    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     102.440     111.000       8.560       2.700       3.170    A|242:N=CA=C (THR)
     104.895     110.600       5.705       1.800       3.169    A|218:N=CA=CB (GLU)
     129.598     121.700      -7.898       2.500      -3.159    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.332     113.400      -6.932       2.200      -3.151    B|120:CA=CB=CG (ASP)
     116.664     110.400      -6.264       2.000      -3.132    B|146:CB=CA=C (GLU)
     125.866     117.100      -8.766       2.800      -3.131    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     118.901     113.600      -5.301       1.700      -3.118    A|186:CA=CB=CG (HIS)
     116.274     111.000      -5.274       1.700      -3.102    B|215:CB=CG=CD1 (LEU)
     102.642     111.000       8.358       2.700       3.096    A|86:N=CA=C (ASP)
     125.761     117.100      -8.661       2.800      -3.093    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     125.761     117.100      -8.661       2.800      -3.093    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     113.610     120.100       6.490       2.100       3.090    B|215:CA=C=O (LEU)
     129.340     121.700      -7.640       2.500      -3.056    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     123.845     119.300      -4.545       1.500      -3.030    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     123.866     117.200      -6.666       2.200      -3.030    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     120.012     113.400      -6.612       2.200      -3.005    B|89:CA=CB=CG (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.962      90.000      85.038      20.000       4.252    B|81:CA=CB=CG=CD1 (PHE)
       6.230      90.000      83.770      20.000       4.188    A|81:CA=CB=CG=CD1 (PHE)
       9.636      90.000      80.364      20.000       4.018    B|53:CA=CB=CG=CD1 (TRP)
      10.492      90.000      79.508      20.000       3.975    A|53:CA=CB=CG=CD1 (TRP)
     119.630      60.000     -59.630      15.000      -3.975    B|154:N=CA=CB=CG2 (THR)
     119.290      60.000     -59.290      15.000      -3.953    B|220:CA=CB=CG=SD (MET)
    -118.557     -60.000      58.557      15.000       3.904    B|184:CB=CG=CD=NE (ARG)
     118.368      60.000     -58.368      15.000      -3.891    B|260:CA=CB=CG=SD (MET)
    -118.097     -60.000      58.097      15.000       3.873    A|181:N=CA=CB=CG (GLU)
    -121.964    -180.000     -58.036      15.000      -3.869    B|9:N=CA=CB=CG (ARG)
     122.180     180.000      57.820      15.000       3.855    B|57:N=CA=CB=CG2 (ILE)
     117.744      60.000     -57.744      15.000      -3.850    A|89:CA=CB=CG=CD (GLU)
      13.513      90.000      76.487      20.000       3.824    A|139:CA=CB=CG=CD1 (TYR)
      14.228      90.000      75.772      20.000       3.789    B|139:CA=CB=CG=CD1 (TYR)
     123.984     180.000      56.016      15.000       3.734    A|289:CA=CB=CG=CD2 (LEU)
    -124.043    -180.000     -55.957      15.000      -3.730    A|58:CA=CB=CG=CD2 (LEU)
    -124.525    -180.000     -55.475      15.000      -3.698    A|223:N=CA=CB=CG (MET)
     124.868     180.000      55.132      15.000       3.675    B|289:CA=CB=CG=CD2 (LEU)
    -125.258    -180.000     -54.742      15.000      -3.649    A|106:CA=CB=CG=CD (LYS)
    -125.488    -180.000     -54.512      15.000      -3.634    B|287:N=CA=CB=SG (CYS)
     125.987     180.000      54.013      15.000       3.601    A|111:CA=CB=CG=CD2 (LEU)
    -126.420    -180.000     -53.580      15.000      -3.572    A|287:N=CA=CB=SG (CYS)
     113.382      60.000     -53.382      15.000      -3.559    B|217:N=CA=CB=CG (GLU)
    -113.350     -60.000      53.350      15.000       3.557    A|184:CB=CG=CD=NE (ARG)
    -113.058     -60.000      53.058      15.000       3.537    A|93:CA=CB=CG=CD2 (LEU)
     127.217     180.000      52.783      15.000       3.519    B|111:CA=CB=CG=CD2 (LEU)
    -112.724     -60.000      52.724      15.000       3.515    A|220:N=CA=CB=CG (MET)
    -128.312    -180.000     -51.688      15.000      -3.446    A|289:N=CA=CB=CG (LEU)
    -128.562    -180.000     -51.438      15.000      -3.429    B|289:N=CA=CB=CG (LEU)
     129.336     180.000      50.664      15.000       3.378    A|204:N=CA=CB=CG2 (ILE)
    -129.466    -180.000     -50.534      15.000      -3.369    A|182:CA=CB=CG=CD2 (LEU)
    -110.241     -60.000      50.241      15.000       3.349    B|31:N=CA=CB=CG (LEU)
    -129.812    -180.000     -50.188      15.000      -3.346    B|242:N=CA=CB=CG2 (THR)
    -109.839     -60.000      49.839      15.000       3.323    B|12:N=CA=CB=CG (LEU)
     130.334     180.000      49.666      15.000       3.311    B|217:CA=CB=CG=CD (GLU)
    -109.474     -60.000      49.474      15.000       3.298    B|9:CB=CG=CD=NE (ARG)
    -155.676     -90.000      65.676      20.000       3.284    A|186:CA=CB=CG=ND1 (HIS)
    -130.790    -180.000     -49.210      15.000      -3.281    B|182:CA=CB=CG=CD2 (LEU)
    -130.797    -180.000     -49.203      15.000      -3.280    A|60:N=CA=CB=CG (MET)
    -109.161     -60.000      49.161      15.000       3.277    A|206:CB=CG=CD=CE (LYS)
    -131.243    -180.000     -48.757      15.000      -3.250    B|60:N=CA=CB=CG (MET)
    -131.383    -180.000     -48.617      15.000      -3.241    A|275:CA=CB=CG=CD (ARG)
      11.765      60.000      48.235      15.000       3.216    A|230:CB=CG=CD=CE (LYS)
    -108.104     -60.000      48.104      15.000       3.207    B|206:CB=CG=CD=CE (LYS)
     132.152     180.000      47.848      15.000       3.190    B|94:CA=CB=CG=CD (GLU)
     132.219     180.000      47.781      15.000       3.185    A|94:CA=CB=CG=CD (GLU)
    -132.641    -180.000     -47.359      15.000      -3.157    B|275:CA=CB=CG=CD (ARG)
    -107.337     -60.000      47.337      15.000       3.156    B|209:N=CA=CB=CG (GLU)
    -106.782     -60.000      46.782      15.000       3.119    B|181:N=CA=CB=CG (GLU)
      13.226      60.000      46.774      15.000       3.118    B|230:CG=CD=CE=NZ (LYS)
    -133.230    -180.000     -46.770      15.000      -3.118    B|58:CA=CB=CG=CD2 (LEU)
    -106.723     -60.000      46.723      15.000       3.115    A|209:N=CA=CB=CG (GLU)
     106.704      60.000     -46.704      15.000      -3.114    B|209:CA=CB=CG=CD (GLU)
    -106.487     -60.000      46.487      15.000       3.099    B|41:CA=CB=CG=CD2 (LEU)
     133.560     180.000      46.440      15.000       3.096    A|234:N=CA=CB=CG (LYS)
    -106.272     -60.000      46.272      15.000       3.085    B|181:CA=CB=CG=CD (GLU)
     106.119      60.000     -46.119      15.000      -3.075    A|209:CA=CB=CG=CD (GLU)
      13.945      60.000      46.055      15.000       3.070    B|215:N=CA=CB=CG (LEU)
     -14.047     -60.000     -45.953      15.000      -3.064    B|31:CA=CB=CG=CD2 (LEU)
    -105.866     -60.000      45.866      15.000       3.058    A|41:CA=CB=CG=CD2 (LEU)
     105.139      60.000     -45.139      15.000      -3.009    A|204:CA=CB=CG1=CD1 (ILE)
     105.008      60.000     -45.008      15.000      -3.001    B|122:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.113       0.020       5.663    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.074       0.020       3.716    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.071       0.020       3.525    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.070       0.020       3.505    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.069       0.020       3.468    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.062       0.020       3.116    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.062       0.020       3.076    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.009       3.440       1.431       0.200       7.156    A|90:O=CG (PRO)
       2.311       3.520       1.209       0.200       6.044    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.825       3.880       1.055       0.200       5.275    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.616       3.670       1.054       0.200       5.272    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.320       3.370       1.050       0.200       5.250    A|90:C=CG (PRO)
       2.072       3.040       0.968       0.200       4.841    B|219:O(THR)=B|222:O(PHE)
       2.503       3.470       0.967       0.200       4.834    B|218:O(GLU)=B|219:CB(THR)
       2.095       3.040       0.945       0.200       4.725    B|214:O(SER)=B|215:O(LEU)
       2.499       3.440       0.941       0.200       4.706    B|222:O(PHE)=B|223:CB(MET)
       2.942       3.840       0.898       0.200       4.491    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.969       3.860       0.891       0.200       4.453    A|201:CG(LYS)=A|220:CE(MET)
       2.385       3.270       0.885       0.200       4.425    A|185:C(THR)=A|186:O(HIS)
       2.966       3.840       0.874       0.200       4.369    B|89:CG(GLU)=B|90:CD(PRO)
       2.705       3.570       0.865       0.200       4.327    B|18:CA(VAL)=B|19:CD(PRO)
       3.019       3.880       0.861       0.200       4.304    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.181       3.040       0.859       0.200       4.296    B|185:O(THR)=B|186:O(HIS)
       3.004       3.860       0.856       0.200       4.281    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.689       3.540       0.851       0.200       4.256    A|204:CG2(ILE)=A|205:N(GLN)
       2.682       3.520       0.838       0.200       4.188    B|184:CG=NH1 (ARG)
       2.690       3.520       0.830       0.200       4.150    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.441       3.270       0.829       0.200       4.147    A|86:O(ASP)=A|87:C(PRO)
       2.714       3.520       0.806       0.200       4.029    A|187:CD(PRO)=A|188:N(VAL)
       2.236       3.040       0.804       0.200       4.022    A|216:O(PRO)=A|217:O(GLU)
       3.059       3.860       0.801       0.200       4.004    A|187:CD(PRO)=A|188:CG2(VAL)
       2.241       3.040       0.799       0.200       3.994    A|86:O(ASP)=A|89:O(GLU)
       3.042       3.840       0.798       0.200       3.989    B|86:CB(ASP)=B|90:CD(PRO)
       3.051       3.840       0.789       0.200       3.945    B|19:CG(PRO)=B|170:CA(GLY)
       2.665       3.440       0.775       0.200       3.873    A|93:O(LEU)=A|94:CB(GLU)
       2.757       3.520       0.763       0.200       3.815    B|9:N(ARG)=B|10:CD(PRO)
       2.840       3.600       0.760       0.200       3.800    A|89:CA(GLU)=A|90:CA(PRO)
       2.791       3.540       0.749       0.200       3.745    B|204:CG2(ILE)=B|205:N(GLN)
       3.091       3.840       0.749       0.200       3.745    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.700       3.440       0.740       0.200       3.700    A|214:O(SER)=A|216:CD(PRO)
       2.781       3.520       0.739       0.200       3.693    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.459       3.190       0.731       0.200       3.653    A|186:O(HIS)=A|187:CD(PRO)
       2.814       3.540       0.726       0.200       3.628    B|122:CB=CE (LYS)
       2.465       3.190       0.725       0.200       3.625    A|90:O=CB (PRO)
       2.867       3.590       0.723       0.200       3.617    B|111:CA=CD1 (LEU)
       2.872       3.590       0.718       0.200       3.592    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.561    A|215:CA=CD2 (LEU)
       2.816       3.520       0.704       0.200       3.520    A|9:N(ARG)=A|10:CD(PRO)
       2.667       3.370       0.703       0.200       3.517    A|90:C=CD (PRO)
       2.869       3.570       0.701       0.200       3.504    A|37:CA(ARG)=A|38:CD(PRO)
       2.221       2.920       0.699       0.200       3.497    A|186:N=O (HIS)
       2.576       3.270       0.694       0.200       3.472    A|90:O(PRO)=A|91:C(SER)
       3.186       3.880       0.694       0.200       3.471    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.587       3.270       0.683       0.200       3.417    A|217:O(GLU)=A|218:C(GLU)
       2.368       3.040       0.672       0.200       3.358    B|92:O(GLY)=B|93:O(LEU)
       2.599       3.270       0.671       0.200       3.356    B|214:O(SER)=B|215:C(LEU)
       3.189       3.860       0.671       0.200       3.354    A|215:CD2(LEU)=A|220:CG(MET)
       2.371       3.040       0.669       0.200       3.347    A|86:O(ASP)=A|87:O(PRO)
       2.729       3.390       0.661       0.200       3.304    B|57:C=CG2 (ILE)
       2.712       3.370       0.658       0.200       3.291    A|187:C=CD (PRO)
       3.013       3.670       0.657       0.200       3.284    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.216       3.870       0.654       0.200       3.272    B|215:CB(LEU)=B|216:CA(PRO)
       2.087       2.740       0.653       0.200       3.266    B|14:OH(TYR)=B|166:OE2(GLU)
       2.568       3.220       0.652       0.200       3.262    B|89:O(GLU)=B|90:CA(PRO)
       2.918       3.570       0.652       0.200       3.261    B|37:CA(ARG)=B|38:CD(PRO)
       2.389       3.040       0.651       0.200       3.256    A|85:O(ASN)=A|86:OD1(ASP)
       2.939       3.590       0.651       0.200       3.255    B|289:CA=CD1 (LEU)
       3.019       3.670       0.651       0.200       3.255    B|215:CB(LEU)=B|216:C(PRO)
       2.699       3.350       0.651       0.200       3.253    A|85:CG(ASN)=A|86:N(ASP)
       2.094       2.740       0.646       0.200       3.231    A|14:OH(TYR)=A|166:OE2(GLU)
       2.627       3.270       0.643       0.200       3.215    B|93:O(LEU)=B|94:C(GLU)
       2.949       3.590       0.641       0.200       3.206    A|289:CA=CD1 (LEU)
       2.630       3.270       0.640       0.200       3.201    A|85:O(ASN)=A|86:CG(ASP)
       2.933       3.570       0.637       0.200       3.185    A|86:CA(ASP)=A|87:CD(PRO)
       2.956       3.590       0.634       0.200       3.170    B|31:CA=CD2 (LEU)
       2.814       3.440       0.626       0.200       3.129    A|23:O(TYR)=A|85:CB(ASN)
       2.947       3.570       0.623       0.200       3.116    B|9:CA(ARG)=B|10:CD(PRO)
       2.967       3.590       0.623       0.200       3.115    B|12:CA=CD2 (LEU)
       2.837       3.460       0.623       0.200       3.113    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.843       3.460       0.617       0.200       3.087    A|57:O=CG2 (ILE)
       2.957       3.570       0.613       0.200       3.066    A|18:CA(VAL)=A|19:CD(PRO)
       2.828       3.440       0.612       0.200       3.060    B|155:O(TRP)=B|156:CB(ASP)
       2.983       3.590       0.607       0.200       3.036    B|104:CA=CD1 (LEU)
       2.936       3.540       0.604       0.200       3.020    A|230:CB=CE (LYS)
       2.667       3.270       0.603       0.200       3.014    A|216:C(PRO)=A|217:O(GLU)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             6.23                B|178:O (GLU)        
             5.08                B|207:C (ILE)        
             4.89                B|207:O (ILE)        
             4.75                A|183:CB (SER)       
             4.59                A|283:NZ (LYS)       
             4.58                B|283:NZ (LYS)       
             4.52                B|178:CB (GLU)       
             4.51                B|207:CD1 (ILE)      
             4.41                A|183:OG (SER)       
             4.34                B|207:CG1 (ILE)      
             4.24                A|156:N (ASP)        
             4.18                B|156:N (ASP)        
             4.11                B|207:CA (ILE)       
             3.34                B|207:CB (ILE)       
             3.22                B|207:CG2 (ILE)      
             3.20                B|178:C (GLU)        
             3.20                A|7:C (THR)          
             3.18                A|183:C (SER)        
             3.09                A|183:CA (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
            98.37                B|35:CG (GLN)        
            98.37                A|35:CG (GLN)        
            94.68                A|154:CG2 (THR)      
            94.68                B|154:CG2 (THR)      
            90.35                B|177:NE2 (GLN)      
            90.35                A|177:NE2 (GLN)      
            89.65                B|35:OE1 (GLN)       
            89.65                A|35:OE1 (GLN)       
            89.42                B|234:CG (LYS)       
            89.42                A|234:CG (LYS)       
            89.04                B|177:OE1 (GLN)      
            89.04                A|177:OE1 (GLN)      
            87.83                B|22:CG (LYS)        
            87.83                A|22:CG (LYS)        
            86.98                B|104:CD2 (LEU)      
            86.98                A|104:CD2 (LEU)      
            86.59                B|104:CD1 (LEU)      
            86.59                A|104:CD1 (LEU)      
            85.84                B|154:OG1 (THR)      
            85.84                A|154:OG1 (THR)      
            85.78                A|260:CG (MET)       
            85.78                B|260:CG (MET)       
            83.24                A|26:OE2 (GLU)       
            83.24                B|26:OE2 (GLU)       
            82.87                A|234:CD (LYS)       
            82.87                B|234:CD (LYS)       
            82.05                B|22:CE (LYS)        
            82.05                A|22:CE (LYS)        
            80.12                B|181:OE1 (GLU)      
            80.12                A|181:OE1 (GLU)      
            77.82                A|260:CE (MET)       
            77.82                B|260:CE (MET)       
            77.47                B|26:OE1 (GLU)       
            77.47                A|26:OE1 (GLU)       
            71.72                B|181:CD (GLU)       
            71.72                A|181:CD (GLU)       
            71.56                B|178:OE2 (GLU)      
            71.03                A|35:NE2 (GLN)       
            71.03                B|35:NE2 (GLN)       
            67.83                B|178:CD (GLU)       
            65.02                A|7:O (THR)          
            63.78                B|234:CE (LYS)       
            63.78                A|234:CE (LYS)       
            63.19                B|63:OE1 (GLN)       
            63.19                A|63:OE1 (GLN)       
            63.01                A|234:NZ (LYS)       
            63.01                B|234:NZ (LYS)       
            62.82                B|178:OE1 (GLU)      
            62.77                A|183:O (SER)        
            61.65                A|63:NE2 (GLN)       
            61.65                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.245
        23.3     A|90:CG(PRO)        
        19.5     A|90:O(PRO)         
        16.8     A|187:CD(PRO)       
        16.2     A|38:CB(PRO)        
        15.7     A|90:C(PRO)         
        15.0     A|186:C(HIS)        
        14.6     A|186:O(HIS)        
        13.0     B|222:O(PHE)        
        12.2     A|187:N(PRO)        
        12.0     A|217:O(GLU)        
        11.9     A|86:O(ASP)         
        11.3     A|186:CA(HIS)       
        11.3     B|9:NH2(ARG)        
        10.9     B|90:CD(PRO)        
        10.7     A|187:CA(PRO)       
        10.2     A|90:CA(PRO)        
        10.2     B|9:CA(ARG)         
        10.1     B|215:C(LEU)        
        10.0     A|90:CD(PRO)        
         9.9     A|90:CB(PRO)        
         9.6     A|89:CG(GLU)        
         9.5     A|86:N(ASP)         
         9.4     B|9:CG(ARG)         
         9.1     A|87:O(PRO)         
         9.1     A|215:CD2(LEU)      
         9.1     B|215:CB(LEU)       
         9.0     B|218:O(GLU)        
         8.9     A|186:N(HIS)        
         8.8     B|187:CA(PRO)       
         8.7     A|205:N(GLN)        
         8.6     A|87:C(PRO)         
         8.5     A|185:C(THR)        
         8.4     B|215:O(LEU)        
         8.4     B|93:O(LEU)         
         8.3     A|187:C(PRO)        
         8.2     B|214:O(SER)        
         8.2     B|215:CA(LEU)       
         7.9     A|85:C(ASN)         
         7.9     B|205:N(GLN)        
         7.9     B|122:N(LYS)        
         7.8     A|205:CA(GLN)       
         7.8     A|10:CD(PRO)        
         7.7     B|186:C(HIS)        
         7.7     B|89:CA(GLU)        
         7.7     B|155:C(TRP)        
         7.6     A|86:CA(ASP)        
         7.6     A|89:CA(GLU)        
         7.5     A|204:O(ILE)        
         7.3     B|187:N(PRO)        
         7.2     A|247:CD2(LEU)      
         7.2     B|86:CA(ASP)        
         7.2     A|188:N(VAL)        
         7.2     B|186:O(HIS)        
         7.2     B|122:CA(LYS)       
         7.1     A|204:C(ILE)        
         7.1     B|243:CG1(VAL)      
         7.1     B|185:O(THR)        
         7.0     A|204:CG2(ILE)      
         7.0     B|218:N(GLU)        
         6.9     B|9:CB(ARG)         
         6.9     B|219:O(THR)        
         6.9     B|219:CB(THR)       
         6.8     B|204:C(ILE)        
         6.7     B|9:CZ(ARG)         
         6.6     B|10:CD(PRO)        
         6.6     A|216:O(PRO)        
         6.4     B|9:CD(ARG)         
         6.4     A|216:C(PRO)        
         6.4     B|89:CB(GLU)        
         6.4     B|18:CA(VAL)        
         6.3     B|222:C(PHE)        
         6.3     B|186:CA(HIS)       
         6.3     B|204:O(ILE)        
         6.3     B|223:CB(MET)       
         6.3     A|89:O(GLU)         
         6.2     B|90:CA(PRO)        
         6.0     A|93:O(LEU)         
         5.9     A|57:CG2(ILE)       
         5.8     A|215:CA(LEU)       
         5.8     B|89:CG(GLU)        
         5.8     B|10:C(PRO)         
         5.8     B|247:CD1(LEU)      
         5.7     A|58:CD2(LEU)       
         5.7     A|109:CA(LEU)       
         5.6     A|218:C(GLU)        
         5.6     A|38:CG(PRO)        
         5.6     B|184:CG(ARG)       
         5.6     A|242:C(THR)        
         5.5     A|89:N(GLU)         
         5.5     B|188:CA(VAL)       
         5.5     B|87:CA(PRO)        
         5.5     A|187:CG(PRO)       
         5.4     A|87:CA(PRO)        
         5.4     A|91:O(SER)         
         5.4     A|9:CA(ARG)         
         5.4     B|187:CD(PRO)       
         5.4     B|57:CG2(ILE)       
         5.3     B|86:CB(ASP)        
         5.3     A|87:CB(PRO)        
         5.3     A|10:C(PRO)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
