 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0152       0.777      5695.47       1.207
     ANGL bond angles (degs)        6406       2.000        1.83       1.142     16709.22       2.608
     TORS split-harmonic tors       1049       0.000       23.86       1.525         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.86                  3324.51       3.169
     TRIG.onal planes (angs)         110       2.000      0.0136       0.682       102.32       0.930
     PLAN general plane (angs)       666       5.000      0.0282       1.409      6606.45       9.920
     BCORrelations (angs*2)         4718      20.000       1.688       0.288      7826.78       1.659
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5336       4.000                             55355.61
     CHIRAL (gelly semiharmon)       584       5.000                                70.00
     SIM similarity restraint for NCS and/or TARGET                               8977.01
     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                           5.93 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        10 bond lengths. Worst is    10.5 sigs     1.92 Angs A|90:CB=CG (PRO)
 WARNING:        39 bond angles.  Worst is    12.0 sigs   103.23 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         7 planes.       Worst is    17.8 sigs     0.36 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        53 idealD contacts. Worst    15.5 sigs     0.57 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0152         1.828  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.916       1.506      -0.410       0.039     -10.525    A|90:CB=CG (PRO)
       1.899       1.506      -0.393       0.039     -10.066    A|187:CB=CG (PRO)
       1.456       1.338      -0.118       0.019      -6.185    B|86:C(ASP)=B|87:N(PRO)
       1.340       1.229      -0.111       0.019      -5.851    A|86:C=O (ASP)
       1.466       1.336      -0.130       0.023      -5.666    A|185:C(THR)=A|186:N(HIS)
       1.395       1.474       0.079       0.014       5.635    B|90:CD=N (PRO)
       1.126       1.229       0.103       0.019       5.435    B|215:C=O (LEU)
       1.661       1.525      -0.136       0.026      -5.228    B|89:CA=C (GLU)
       1.235       1.495       0.260       0.050       5.198    B|90:CB=CG (PRO)
       1.745       1.495      -0.250       0.050      -5.008    A|38:CB=CG (PRO)
       1.648       1.525      -0.123       0.026      -4.713    B|86:CA=C (ASP)
       1.348       1.502       0.154       0.033       4.673    A|87:CG=CD (PRO)
       1.654       1.502      -0.152       0.033      -4.601    B|90:CG=CD (PRO)
       1.615       1.524      -0.091       0.020      -4.550    B|187:CA=C (PRO)
       1.628       1.512      -0.116       0.027      -4.288    A|90:CG=CD (PRO)
       1.411       1.515       0.104       0.025       4.172    B|9:CG=CD (ARG)
       1.430       1.336      -0.094       0.023      -4.070    B|214:C(SER)=B|215:N(LEU)
       1.413       1.338      -0.075       0.019      -3.931    A|86:C(ASP)=A|87:N(PRO)
       1.601       1.524      -0.077       0.020      -3.838    A|187:CA=C (PRO)
       1.599       1.524      -0.075       0.020      -3.768    B|90:CA=C (PRO)
       1.254       1.336       0.082       0.023       3.553    A|85:C(ASN)=A|86:N(ASP)
       1.260       1.500       0.240       0.069       3.481    B|204:CG1=CD1 (ILE)
       1.527       1.468      -0.059       0.017      -3.456    A|90:N=CA (PRO)
       1.623       1.544      -0.079       0.023      -3.445    B|204:CA=CB (ILE)
       1.273       1.338       0.065       0.019       3.432    A|37:C(ARG)=A|38:N(PRO)
       1.614       1.525      -0.089       0.026      -3.421    B|9:CA=C (ARG)
       1.438       1.525       0.087       0.026       3.361    A|85:CA=C (ASN)
       1.662       1.495      -0.167       0.050      -3.350    A|87:CB=CG (PRO)
       1.615       1.529      -0.086       0.026      -3.321    B|154:CA=CB (THR)
       1.620       1.544      -0.076       0.023      -3.295    A|204:CA=CB (ILE)
       1.458       1.524       0.066       0.020       3.290    A|87:CA=C (PRO)
       1.400       1.338      -0.062       0.019      -3.251    A|18:C(VAL)=A|19:N(PRO)
       1.284       1.326       0.042       0.013       3.235    B|9:NE=CZ (ARG)
       1.441       1.525       0.084       0.026       3.215    A|186:CA=C (HIS)
       1.522       1.468      -0.054       0.017      -3.161    B|90:N=CA (PRO)
       1.517       1.474      -0.043       0.014      -3.088    A|87:CD=N (PRO)
       1.396       1.338      -0.058       0.019      -3.062    B|29:C(GLY)=B|30:N(PRO)
       1.520       1.468      -0.052       0.017      -3.061    B|187:N=CA (PRO)
       1.395       1.338      -0.057       0.019      -3.022    B|10:C(PRO)=B|11:N(PRO)
       1.447       1.525       0.078       0.026       3.018    A|13:CA=C (GLU)
       1.395       1.338      -0.057       0.019      -3.016    A|10:C(PRO)=A|11:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     103.231     128.400      25.169       2.100      11.985    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      95.325     120.100      24.775       2.100      11.798    B|215:CA=C=O (LEU)
     104.115     128.400      24.285       2.100      11.564    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      86.768     103.200      16.432       1.500      10.954    B|187:CG=CD=N (PRO)
     147.075     117.100     -29.975       2.800     -10.705    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     134.466     119.300     -15.166       1.500     -10.111    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     143.304     121.700     -21.604       2.500      -8.642    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     143.187     121.700     -21.487       2.500      -8.595    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      99.784     111.700      11.916       1.400       8.511    A|87:CA=N=CD (PRO)
     102.329     120.100      17.771       2.100       8.463    B|186:CA=C=O (HIS)
      90.246     111.000      20.754       2.700       7.687    B|218:N=CA=C (GLU)
     137.807     117.100     -20.707       2.800      -7.396    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
      92.985     112.100      19.115       2.600       7.352    A|216:N=CA=C (PRO)
      94.840     111.700      16.860       2.300       7.330    A|283:CD=CE=NZ (LYS)
     129.899     119.300     -10.599       1.500      -7.066    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
      92.264     111.000      18.736       2.700       6.939    A|186:N=CA=C (HIS)
     123.162     110.200     -12.962       1.900      -6.822    B|215:CB=CA=C (LEU)
      95.133     102.600       7.467       1.100       6.788    A|187:N=CA=CB (PRO)
      98.788     113.400      14.612       2.200       6.642    A|86:CA=CB=CG (ASP)
      93.361     103.200       9.839       1.500       6.559    B|90:CG=CD=N (PRO)
     137.978     121.700     -16.278       2.500      -6.511    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
      93.939     111.000      17.061       2.700       6.319    A|242:N=CA=C (THR)
     107.027     120.100      13.073       2.100       6.225    A|186:CA=C=O (HIS)
     132.872     121.100     -11.772       1.900      -6.196    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
      99.753     117.100      17.347       2.800       6.195    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     122.431     110.400     -12.031       2.000      -6.016    B|89:CB=CA=C (GLU)
     109.774     121.100      11.326       1.900       5.961    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     133.757     117.100     -16.657       2.800      -5.949    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
      96.674     112.100      15.426       2.600       5.933    B|187:N=CA=C (PRO)
      95.086     111.000      15.914       2.700       5.894    B|204:N=CA=C (ILE)
      95.288     111.000      15.712       2.700       5.819    B|185:N=CA=C (THR)
      95.471     111.000      15.529       2.700       5.751    B|222:N=CA=C (PHE)
      95.500     111.000      15.500       2.700       5.741    A|204:N=CA=C (ILE)
     140.560     127.000     -13.560       2.400      -5.650    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     103.841     111.700       7.859       1.400       5.614    B|90:CA=N=CD (PRO)
     134.621     121.700     -12.921       2.500      -5.168    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
      98.816     112.100      13.284       2.600       5.109    A|187:N=CA=C (PRO)
     109.457     120.600      11.143       2.200       5.065    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      99.090     112.100      13.010       2.600       5.004    A|90:N=CA=C (PRO)
      97.536     111.000      13.464       2.700       4.987    B|155:N=CA=C (TRP)
     133.942     121.700     -12.242       2.500      -4.897    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     102.025     110.600       8.575       1.800       4.764    B|94:N=CA=CB (GLU)
     102.928     113.400      10.472       2.200       4.760    A|89:CA=CB=CG (GLU)
     133.597     121.700     -11.897       2.500      -4.759    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     133.501     121.700     -11.801       2.500      -4.720    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.116     110.600       8.484       1.800       4.713    B|205:N=CA=CB (GLN)
     101.577     114.200      12.623       2.700       4.675    A|13:CB=CG=CD (GLU)
     117.057     123.600       6.543       1.400       4.674    B|9:CD=NE=CZ (ARG)
     101.230     110.400       9.170       2.000       4.585    B|208:N=CA=CB (LEU)
     102.427     110.600       8.173       1.800       4.540    A|218:N=CA=CB (GLU)
     105.201     111.500       6.299       1.400       4.499    A|187:CA=N=CD (PRO)
     102.582     110.600       8.018       1.800       4.454    A|205:N=CA=CB (GLN)
     123.007     111.000     -12.007       2.700      -4.447    B|122:N=CA=C (LYS)
     126.167     114.200     -11.967       2.700      -4.432    A|89:CB=CG=CD (GLU)
     126.907     117.200      -9.707       2.200      -4.412    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
      95.422     105.400       9.978       2.300       4.338    B|19:CB=CG=CD (PRO)
     122.675     111.000     -11.675       2.700      -4.324    B|86:N=CA=C (ASP)
     102.835     110.600       7.765       1.800       4.314    B|121:N=CA=CB (GLN)
      95.488     105.400       9.912       2.300       4.310    A|187:CB=CG=CD (PRO)
     132.467     121.700     -10.767       2.500      -4.307    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     132.455     121.700     -10.755       2.500      -4.302    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     132.426     121.700     -10.726       2.500      -4.290    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     106.345     113.600       7.255       1.700       4.268    B|186:CA=CB=CG (HIS)
     107.953     117.200       9.247       2.200       4.203    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     128.821     117.100     -11.721       2.800      -4.186    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.155     121.700     -10.455       2.500      -4.182    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     110.340     120.200       9.860       2.400       4.108    B|10:CA=C=O (PRO)
     121.144     111.700      -9.444       2.300      -4.106    B|22:CD=CE=NZ (LYS)
     131.958     121.700     -10.258       2.500      -4.103    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.494     111.400       8.906       2.200       4.048    B|204:CG1=CB=CG2 (ILE)
     102.308     110.400       8.092       2.000       4.046    A|220:CB=CA=C (MET)
     102.607     111.500       8.893       2.200       4.042    A|123:N=CA=CB (VAL)
     131.791     121.700     -10.091       2.500      -4.036    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     125.051     114.200     -10.851       2.700      -4.019    B|89:CB=CG=CD (GLU)
     131.742     121.700     -10.042       2.500      -4.017    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     136.616     127.000      -9.616       2.400      -4.007    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     118.345     110.400      -7.945       2.000      -3.972    B|9:CB=CA=C (ARG)
     131.603     121.700      -9.903       2.500      -3.961    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     117.683     111.000      -6.683       1.700      -3.931    B|104:CB=CG=CD1 (LEU)
     121.517     111.000     -10.517       2.700      -3.895    B|147:N=CA=C (LYS)
     121.949     113.400      -8.549       2.200      -3.886    A|234:CA=CB=CG (LYS)
     102.676     110.400       7.724       2.000       3.862    B|20:N=CA=CB (LEU)
     100.618     111.000      10.382       2.700       3.845    B|93:N=CA=C (LEU)
     112.089     120.100       8.011       2.100       3.815    B|86:CA=C=O (ASP)
     131.132     121.700      -9.432       2.500      -3.773    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     131.130     121.700      -9.430       2.500      -3.772    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     119.760     111.500      -8.260       2.200      -3.754    B|18:N=CA=CB (VAL)
     131.079     121.700      -9.379       2.500      -3.751    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     106.456     111.700       5.244       1.400       3.746    B|187:CA=N=CD (PRO)
     103.288     111.500       8.212       2.200       3.733    B|270:N=CA=CB (VAL)
     100.943     111.000      10.057       2.700       3.725    B|215:N=CA=C (LEU)
     130.991     121.700      -9.291       2.500      -3.716    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     114.085     121.100       7.015       1.900       3.692    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     130.894     121.700      -9.194       2.500      -3.678    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.910     111.000      -6.910       1.900      -3.637    B|204:CA=CB=CG1 (ILE)
     130.790     121.700      -9.090       2.500      -3.636    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     112.481     120.100       7.619       2.100       3.628    B|218:CA=C=O (GLU)
     120.756     111.000      -9.756       2.700      -3.614    A|147:N=CA=C (LYS)
     123.383     116.200      -7.183       2.000      -3.592    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     104.178     110.600       6.422       1.800       3.568    A|155:N=CA=CB (TRP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.493      90.000      87.507      20.000       4.375    A|81:CA=CB=CG=CD1 (PHE)
       6.042      90.000      83.958      20.000       4.198    B|81:CA=CB=CG=CD1 (PHE)
       8.650      90.000      81.350      20.000       4.068    B|53:CA=CB=CG=CD1 (TRP)
       9.367      90.000      80.633      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
     120.490     180.000      59.510      15.000       3.967    B|94:CA=CB=CG=CD (GLU)
     120.691     180.000      59.309      15.000       3.954    B|122:CG=CD=CE=NZ (LYS)
      -0.959     -60.000     -59.041      15.000      -3.936    B|31:CA=CB=CG=CD2 (LEU)
       0.977      60.000      59.023      15.000       3.935    B|230:CG=CD=CE=NZ (LYS)
     121.013     180.000      58.987      15.000       3.932    B|217:CA=CB=CG=CD (GLU)
    -118.367     -60.000      58.367      15.000       3.891    A|58:CA=CB=CG=CD2 (LEU)
     118.147      60.000     -58.147      15.000      -3.876    B|154:N=CA=CB=CG2 (THR)
     122.042     180.000      57.958      15.000       3.864    A|283:CG=CD=CE=NZ (LYS)
     122.314     180.000      57.686      15.000       3.846    B|57:N=CA=CB=CG2 (ILE)
     122.333     180.000      57.667      15.000       3.844    B|260:CA=CB=CG=SD (MET)
    -122.363    -180.000     -57.637      15.000      -3.842    B|184:CB=CG=CD=NE (ARG)
    -123.019    -180.000     -56.981      15.000      -3.799    A|181:N=CA=CB=CG (GLU)
     123.066     180.000      56.934      15.000       3.796    B|147:CA=CB=CG=CD (LYS)
      14.329      90.000      75.671      20.000       3.784    A|139:CA=CB=CG=CD1 (TYR)
     123.503     180.000      56.497      15.000       3.766    B|234:CG=CD=CE=NZ (LYS)
      14.762      90.000      75.238      20.000       3.762    B|139:CA=CB=CG=CD1 (TYR)
    -123.946    -180.000     -56.054      15.000      -3.737    A|184:N=CA=CB=CG (ARG)
     124.645     180.000      55.355      15.000       3.690    B|217:N=CA=CB=CG (GLU)
     124.864     180.000      55.136      15.000       3.676    A|223:CB=CG=SD=CE (MET)
    -115.076     -60.000      55.076      15.000       3.672    B|31:N=CA=CB=CG (LEU)
    -125.925    -180.000     -54.075      15.000      -3.605    A|106:CA=CB=CG=CD (LYS)
    -125.996    -180.000     -54.004      15.000      -3.600    A|182:CA=CB=CG=CD2 (LEU)
    -113.926     -60.000      53.926      15.000       3.595    B|209:N=CA=CB=CG (GLU)
    -161.628     -90.000      71.628      20.000       3.581    A|186:CA=CB=CG=ND1 (HIS)
    -126.713    -180.000     -53.287      15.000      -3.552    A|184:CB=CG=CD=NE (ARG)
    -126.912    -180.000     -53.088      15.000      -3.539    A|234:CA=CB=CG=CD (LYS)
     127.793     180.000      52.207      15.000       3.480    B|111:CA=CB=CG=CD2 (LEU)
    -127.835    -180.000     -52.165      15.000      -3.478    B|58:CA=CB=CG=CD2 (LEU)
    -111.776     -60.000      51.776      15.000       3.452    B|260:CB=CG=SD=CE (MET)
     128.476     180.000      51.524      15.000       3.435    A|204:N=CA=CB=CG2 (ILE)
     128.642     180.000      51.358      15.000       3.424    A|111:CA=CB=CG=CD2 (LEU)
    -128.889    -180.000     -51.111      15.000      -3.407    A|287:N=CA=CB=SG (CYS)
    -111.089     -60.000      51.089      15.000       3.406    A|209:N=CA=CB=CG (GLU)
    -128.942    -180.000     -51.058      15.000      -3.404    A|12:N=CA=CB=CG (LEU)
    -129.555    -180.000     -50.445      15.000      -3.363    A|289:N=CA=CB=CG (LEU)
    -129.570    -180.000     -50.430      15.000      -3.362    B|182:CA=CB=CG=CD2 (LEU)
    -129.594    -180.000     -50.406      15.000      -3.360    B|287:N=CA=CB=SG (CYS)
    -129.794    -180.000     -50.206      15.000      -3.347    B|289:N=CA=CB=CG (LEU)
     110.036      60.000     -50.036      15.000      -3.336    B|89:N=CA=CB=CG (GLU)
     109.574      60.000     -49.574      15.000      -3.305    B|209:CA=CB=CG=CD (GLU)
     130.539     180.000      49.461      15.000       3.297    B|289:CA=CB=CG=CD2 (LEU)
    -130.937    -180.000     -49.063      15.000      -3.271    A|275:CA=CB=CG=CD (ARG)
    -108.986     -60.000      48.986      15.000       3.266    A|206:CB=CG=CD=CE (LYS)
     131.078     180.000      48.922      15.000       3.261    A|94:CA=CB=CG=CD (GLU)
    -131.106    -180.000     -48.894      15.000      -3.260    A|60:N=CA=CB=CG (MET)
     108.878      60.000     -48.878      15.000      -3.259    A|209:CA=CB=CG=CD (GLU)
    -131.192    -180.000     -48.808      15.000      -3.254    B|242:N=CA=CB=CG2 (THR)
    -108.529     -60.000      48.529      15.000       3.235    B|206:CB=CG=CD=CE (LYS)
    -131.785    -180.000     -48.215      15.000      -3.214    B|60:N=CA=CB=CG (MET)
    -108.014     -60.000      48.014      15.000       3.201    A|41:CA=CB=CG=CD2 (LEU)
    -107.707     -60.000      47.707      15.000       3.180    B|41:CA=CB=CG=CD2 (LEU)
    -107.252     -60.000      47.252      15.000       3.150    B|181:CA=CB=CG=CD (GLU)
    -106.898     -60.000      46.898      15.000       3.127    A|93:CA=CB=CG=CD2 (LEU)
     133.425     180.000      46.575      15.000       3.105    A|289:CA=CB=CG=CD2 (LEU)
    -133.475    -180.000     -46.525      15.000      -3.102    B|275:CA=CB=CG=CD (ARG)
    -133.610    -180.000     -46.390      15.000      -3.093    B|260:N=CA=CB=CG (MET)
    -106.225     -60.000      46.225      15.000       3.082    B|12:N=CA=CB=CG (LEU)
    -106.127     -60.000      46.127      15.000       3.075    B|178:N=CA=CB=CG (GLU)
     105.985      60.000     -45.985      15.000      -3.066    A|147:CA=CB=CG=CD (LYS)
    -105.833     -60.000      45.833      15.000       3.056    B|13:CA=CB=CG=CD (GLU)
     105.650      60.000     -45.650      15.000      -3.043    B|220:CA=CB=CG=SD (MET)
    -105.596     -60.000      45.596      15.000       3.040    B|9:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.357       0.020      17.840    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.158       0.020       7.915    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.149       0.020       7.436    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.123       0.020       6.174    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.117       0.020       5.840    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.112       0.020       5.607    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.110       0.020       5.489    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.093       0.020       4.651    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.090       0.020       4.478    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.089       0.020       4.454    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.088       0.020       4.390    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.085       0.020       4.254    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.079       0.020       3.963    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.076       0.020       3.804    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.069       0.020       3.462    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.069       0.020       3.455    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.066       0.020       3.299    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.064       0.020       3.221    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.127    A|90:C=A|90:CA=A|90:O=A|91:N=A|91:CA
       0.060       0.020       3.000    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.572       3.670       3.098       0.200      15.488    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.863       3.520       2.657       0.200      13.285    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.928       3.440       2.512       0.200      12.560    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.067       3.520       2.453       0.200      12.264    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.234       3.670       2.436       0.200      12.182    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.633       3.840       2.207       0.200      11.034    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.593       3.670       2.077       0.200      10.384    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.476       3.440       1.964       0.200       9.821    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.503       3.440       1.937       0.200       9.686    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.977       3.840       1.863       0.200       9.313    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.711       3.520       1.809       0.200       9.047    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.965       3.670       1.705       0.200       8.525    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.743       3.440       1.697       0.200       8.485    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.749       3.440       1.691       0.200       8.457    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.136       2.820       1.684       0.200       8.418    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.769       3.440       1.671       0.200       8.357    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.007       3.670       1.663       0.200       8.315    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.081       3.570       1.489       0.200       7.444    B|18:CA(VAL)=B|19:CD(PRO)
       2.104       3.550       1.446       0.200       7.231    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.062       3.470       1.408       0.200       7.039    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.117       3.520       1.403       0.200       7.016    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.319       3.670       1.351       0.200       6.754    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.553       3.840       1.287       0.200       6.433    B|89:CG(GLU)=B|90:CD(PRO)
       2.256       3.540       1.284       0.200       6.420    A|204:CG2(ILE)=A|205:N(GLN)
       2.172       3.440       1.268       0.200       6.341    A|214:O(SER)=A|216:CD(PRO)
       2.195       3.440       1.245       0.200       6.225    B|13:OE2(GLU)=B|22:CE(LYS)
       2.657       3.860       1.203       0.200       6.017    A|215:CD2(LEU)=A|220:CG(MET)
       1.841       3.040       1.199       0.200       5.995    B|219:O(THR)=B|222:O(PHE)
       2.152       3.350       1.198       0.200       5.992    B|13:CD(GLU)=B|22:NZ(LYS)
       1.844       3.040       1.196       0.200       5.981    B|203:O(GLU)=B|204:O(ILE)
       2.651       3.840       1.189       0.200       5.944    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.516       3.700       1.184       0.200       5.922    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.376       3.540       1.164       0.200       5.821    B|204:CG2(ILE)=B|205:N(GLN)
       2.732       3.880       1.148       0.200       5.739    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.423       3.550       1.127       0.200       5.636    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.410       3.520       1.110       0.200       5.549    A|187:CD(PRO)=A|188:N(VAL)
       2.338       3.440       1.102       0.200       5.509    A|13:OE1(GLU)=A|22:CD(LYS)
       2.344       3.440       1.096       0.200       5.482    A|13:OE1(GLU)=A|22:CE(LYS)
       2.606       3.700       1.094       0.200       5.468    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.958       3.040       1.082       0.200       5.412    A|203:O(GLU)=A|204:O(ILE)
       2.750       3.820       1.070       0.200       5.349    A|215:CD2(LEU)=A|220:SD(MET)
       1.974       3.040       1.066       0.200       5.328    A|86:O(ASP)=A|87:O(PRO)
       2.458       3.520       1.062       0.200       5.311    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.378       3.440       1.062       0.200       5.308    B|7:O(THR)=B|11:CD(PRO)
       1.983       3.040       1.057       0.200       5.285    A|241:O(THR)=A|242:O(THR)
       2.071       3.120       1.049       0.200       5.247    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.490       3.520       1.030       0.200       5.149    A|217:CG(GLU)=A|218:N(GLU)
       2.252       3.270       1.018       0.200       5.089    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.723       2.740       1.017       0.200       5.087    B|14:OH(TYR)=B|166:OE2(GLU)
       1.724       2.740       1.016       0.200       5.080    A|14:OH(TYR)=A|166:OE2(GLU)
       2.029       3.040       1.011       0.200       5.056    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.431       3.440       1.009       0.200       5.046    B|17:O(GLY)=B|19:CD(PRO)
       2.265       3.270       1.005       0.200       5.023    A|185:C(THR)=A|186:O(HIS)
       2.863       3.840       0.977       0.200       4.883    A|10:CD(PRO)=A|11:CD(PRO)
       2.071       3.040       0.969       0.200       4.846    B|92:O(GLY)=B|93:O(LEU)
       2.873       3.840       0.967       0.200       4.835    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.897       3.860       0.963       0.200       4.816    A|187:CD(PRO)=A|188:CG2(VAL)
       2.902       3.860       0.958       0.200       4.790    A|201:CG(LYS)=A|220:CE(MET)
       2.890       3.840       0.950       0.200       4.749    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.100       3.040       0.940       0.200       4.700    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.502       3.440       0.938       0.200       4.688    B|222:O(PHE)=B|223:CB(MET)
       2.584       3.520       0.936       0.200       4.678    B|184:CG=NH1 (ARG)
       2.107       3.040       0.933       0.200       4.665    B|216:O(PRO)=B|218:O(GLU)
       2.530       3.460       0.930       0.200       4.650    A|57:O=CG2 (ILE)
       2.422       3.350       0.928       0.200       4.640    A|279:CG(ASP)=A|283:NZ(LYS)
       2.592       3.520       0.928       0.200       4.640    A|9:N(ARG)=A|10:CD(PRO)
       2.942       3.870       0.928       0.200       4.640    B|18:CA(VAL)=B|19:CG(PRO)
       1.993       2.920       0.927       0.200       4.636    A|186:N=O (HIS)
       2.428       3.350       0.922       0.200       4.612    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.903       2.820       0.917       0.200       4.587    A|87:O(PRO)=A|89:N(GLU)
       2.123       3.040       0.917       0.200       4.585    A|242:O(THR)=A|243:O(VAL)
       2.455       3.370       0.915       0.200       4.575    A|187:C=CD (PRO)
       2.670       3.570       0.900       0.200       4.498    B|89:CA(GLU)=B|90:CD(PRO)
       2.624       3.520       0.896       0.200       4.480    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.784       3.670       0.886       0.200       4.428    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.960       3.840       0.880       0.200       4.401    B|13:CG(GLU)=B|22:CD(LYS)
       2.162       3.040       0.878       0.200       4.392    B|182:O(LEU)=B|185:O(THR)
       2.392       3.270       0.878       0.200       4.388    A|85:O(ASN)=A|86:CG(ASP)
       2.480       3.350       0.870       0.200       4.349    A|13:CD(GLU)=A|22:NZ(LYS)
       2.974       3.840       0.866       0.200       4.330    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.975       3.840       0.865       0.200       4.327    B|13:CG(GLU)=B|22:CE(LYS)
       2.410       3.270       0.860       0.200       4.298    A|86:C(ASP)=A|87:O(PRO)
       2.815       3.670       0.855       0.200       4.276    B|17:C(GLY)=B|19:CD(PRO)
       2.666       3.520       0.854       0.200       4.270    B|18:N(VAL)=B|19:CD(PRO)
       2.617       3.470       0.853       0.200       4.264    B|218:O(GLU)=B|219:CB(THR)
       2.418       3.270       0.852       0.200       4.261    B|203:C(GLU)=B|204:O(ILE)
       2.589       3.440       0.851       0.200       4.254    B|207:O(ILE)=B|210:CB(PHE)
       2.343       3.190       0.847       0.200       4.233    B|186:O(HIS)=B|187:CD(PRO)
       2.757       3.590       0.833       0.200       4.165    B|111:CA=CD1 (LEU)
       2.758       3.590       0.832       0.200       4.162    A|111:CA=CD1 (LEU)
       2.688       3.520       0.832       0.200       4.160    B|146:CG(GLU)=B|149:ND1(HIS)
       2.541       3.370       0.829       0.200       4.144    A|89:C=CG (GLU)
       2.485       3.300       0.815       0.200       4.074    A|242:CB(THR)=A|243:N(VAL)
       3.057       3.870       0.813       0.200       4.066    B|7:CB(THR)=B|10:CG(PRO)
       3.037       3.840       0.803       0.200       4.017    A|10:CG(PRO)=A|11:CD(PRO)
       2.640       3.440       0.800       0.200       3.998    A|185:O(THR)=A|187:CG(PRO)
       2.241       3.040       0.799       0.200       3.996    A|216:O(PRO)=A|217:O(GLU)
       2.121       2.920       0.799       0.200       3.995    B|218:N=O (GLU)
       2.243       3.040       0.797       0.200       3.987    B|214:O(SER)=B|215:O(LEU)
       2.476       3.270       0.794       0.200       3.972    A|241:C(THR)=A|242:O(THR)
 

  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)
             5.73                B|178:O (GLU)        
             5.17                B|178:CB (GLU)       
             4.80                B|207:C (ILE)        
             4.62                B|207:CG1 (ILE)      
             4.39                A|183:CB (SER)       
             4.32                A|183:OG (SER)       
             4.00                B|156:N (ASP)        
             3.92                A|156:N (ASP)        
             3.48                B|207:N (ILE)        
             3.43                B|92:CA (GLY)        
             3.42                A|183:CA (SER)       
             3.41                B|207:CD1 (ILE)      
             3.40                A|92:CA (GLY)        
             3.26                A|23:O (TYR)         
             3.26                B|23:O (TYR)         
             3.13                B|99:OG1 (THR)       
             3.13                B|207:CB (ILE)       
             3.12                A|99:OG1 (THR)       
             3.12                B|272:O (GLN)        
             3.09                A|272:O (GLN)        
             3.08                B|92:O (GLY)         
             3.04                A|92:O (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
            98.81                A|35:CG (GLN)        
            98.81                B|35:CG (GLN)        
            94.79                B|154:CG2 (THR)      
            94.79                A|154:CG2 (THR)      
            93.00                B|154:OG1 (THR)      
            93.00                A|154:OG1 (THR)      
            91.02                B|177:NE2 (GLN)      
            91.02                A|177:NE2 (GLN)      
            89.66                B|177:OE1 (GLN)      
            89.66                A|177:OE1 (GLN)      
            89.52                B|26:OE2 (GLU)       
            89.52                A|26:OE2 (GLU)       
            88.81                B|104:CD2 (LEU)      
            88.81                A|104:CD2 (LEU)      
            88.14                B|35:OE1 (GLN)       
            88.14                A|35:OE1 (GLN)       
            87.21                A|234:CG (LYS)       
            87.21                B|234:CG (LYS)       
            87.15                A|23:OH (TYR)        
            87.15                B|23:OH (TYR)        
            86.69                A|260:CG (MET)       
            86.69                B|260:CG (MET)       
            86.49                A|22:CG (LYS)        
            86.49                B|22:CG (LYS)        
            86.37                B|104:CD1 (LEU)      
            86.37                A|104:CD1 (LEU)      
            83.59                A|283:NZ (LYS)       
            83.59                B|283:NZ (LYS)       
            82.89                A|234:CD (LYS)       
            82.89                B|234:CD (LYS)       
            81.96                B|181:OE1 (GLU)      
            81.96                A|181:OE1 (GLU)      
            81.34                B|22:CE (LYS)        
            81.34                A|22:CE (LYS)        
            80.28                B|63:OE1 (GLN)       
            80.28                A|63:OE1 (GLN)       
            80.24                A|260:CE (MET)       
            80.24                B|260:CE (MET)       
            79.57                A|181:CD (GLU)       
            79.57                B|181:CD (GLU)       
            77.77                A|7:O (THR)          
            77.24                B|26:OE1 (GLU)       
            77.24                A|26:OE1 (GLU)       
            74.17                B|207:O (ILE)        
            73.60                A|234:NZ (LYS)       
            73.60                B|234:NZ (LYS)       
            73.45                A|35:NE2 (GLN)       
            73.45                B|35:NE2 (GLN)       
            68.66                B|178:OE2 (GLU)      
            66.65                B|178:OE1 (GLU)      
            65.81                B|63:NE2 (GLN)       
            65.81                A|63:NE2 (GLN)       
            65.44                A|183:O (SER)        
            64.94                B|178:CD (GLU)       
            64.94                A|234:CE (LYS)       
            64.94                B|234:CE (LYS)       
            63.91                A|22:NZ (LYS)        
            63.91                B|22:NZ (LYS)        
            60.80                B|156:OD1 (ASP)      
            60.80                A|156:OD1 (ASP)      
            60.20                A|22:CD (LYS)        
            60.20                B|22:CD (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.333
       124.3     A|90:CG(PRO)        
        86.4     A|89:CD(GLU)        
        81.6     A|38:CB(PRO)        
        79.3     A|89:OE2(GLU)       
        78.8     B|9:NH2(ARG)        
        63.6     A|90:CB(PRO)        
        58.0     B|90:CD(PRO)        
        55.3     A|89:CG(GLU)        
        55.2     A|90:CD(PRO)        
        44.8     B|90:N(PRO)         
        43.7     B|89:C(GLU)         
        43.4     B|9:CZ(ARG)         
        40.5     A|38:CG(PRO)        
        37.1     A|87:CG(PRO)        
        35.3     B|89:CA(GLU)        
        33.6     B|187:N(PRO)        
        32.2     B|90:CA(PRO)        
        31.6     A|89:OE1(GLU)       
        31.4     B|19:CD(PRO)        
        29.9     B|186:C(HIS)        
        29.8     B|215:C(LEU)        
        28.1     B|187:CD(PRO)       
        27.4     B|215:CA(LEU)       
        25.8     A|86:CG(ASP)        
        25.4     A|90:CA(PRO)        
        25.3     B|9:NH1(ARG)        
        25.0     B|215:O(LEU)        
        24.9     B|18:CA(VAL)        
        24.9     A|38:CA(PRO)        
        24.5     B|89:O(GLU)         
        23.1     A|187:CD(PRO)       
        22.5     B|22:NZ(LYS)        
        22.2     B|13:OE2(GLU)       
        20.9     B|186:CA(HIS)       
        19.6     A|86:OD1(ASP)       
        19.5     A|10:CD(PRO)        
        19.5     A|87:O(PRO)         
        18.0     B|187:CA(PRO)       
        17.9     A|90:N(PRO)         
        17.4     A|186:O(HIS)        
        17.0     A|186:C(HIS)        
        16.6     B|222:O(PHE)        
        16.6     A|187:N(PRO)        
        15.8     B|216:N(PRO)        
        15.5     B|218:O(GLU)        
        15.4     A|86:O(ASP)         
        15.2     A|187:CA(PRO)       
        15.2     A|86:C(ASP)         
        15.1     A|205:N(GLN)        
        15.1     A|215:CD2(LEU)      
        14.7     A|86:CA(ASP)        
        14.7     B|22:CE(LYS)        
        14.7     A|204:O(ILE)        
        14.7     A|216:CD(PRO)       
        14.6     A|187:CG(PRO)       
        14.5     B|86:C(ASP)         
        14.3     B|204:O(ILE)        
        14.2     A|242:O(THR)        
        14.2     A|13:OE1(GLU)       
        14.1     A|187:CB(PRO)       
        14.0     B|18:C(VAL)         
        13.9     A|89:CB(GLU)        
        13.8     A|38:CD(PRO)        
        13.7     B|86:CA(ASP)        
        13.7     B|186:O(HIS)        
        13.6     A|90:C(PRO)         
        13.5     A|87:CD(PRO)        
        13.4     A|204:CG2(ILE)      
        13.2     B|205:N(GLN)        
        13.2     B|93:O(LEU)         
        13.1     A|87:CA(PRO)        
        12.8     A|186:CA(HIS)       
        12.7     B|19:N(PRO)         
        12.7     A|217:O(GLU)        
        12.7     B|187:CG(PRO)       
        12.4     A|11:CD(PRO)        
        12.3     A|186:N(HIS)        
        12.1     A|204:C(ILE)        
        11.7     B|19:CG(PRO)        
        11.6     A|87:N(PRO)         
        11.5     A|185:C(THR)        
        11.4     A|86:N(ASP)         
        11.4     B|204:C(ILE)        
        11.3     B|13:CD(GLU)        
        11.2     B|89:CG(GLU)        
        11.1     A|283:NZ(LYS)       
        11.1     A|86:CB(ASP)        
        10.9     B|90:CG(PRO)        
        10.8     A|216:C(PRO)        
        10.7     B|218:N(GLU)        
        10.7     B|13:CG(GLU)        
        10.6     B|122:N(LYS)        
        10.6     B|185:C(THR)        
        10.6     A|220:CG(MET)       
        10.4     A|242:C(THR)        
        10.3     A|205:CA(GLN)       
        10.3     B|122:CA(LYS)       
        10.3     A|87:CB(PRO)        
        10.2     A|90:O(PRO)         
        10.2     B|9:NE(ARG)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
