 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0194       0.991      9275.32       1.966
     ANGL bond angles (degs)        6406       2.000        2.62       1.639     34421.93       5.373
     TORS split-harmonic tors       1049       0.000       24.52       1.567         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.52                  3491.91       3.329
     TRIG.onal planes (angs)         110       2.000      0.0069       0.343        25.91       0.236
     PLAN general plane (angs)       666       5.000      0.0523       2.613     22738.97      34.143
     BCORrelations (angs*2)         4718      20.000       2.841       0.485     22172.69       4.700
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5644       4.000                            101129.18
     CHIRAL (gelly semiharmon)       584       5.000                                69.37
     SIM similarity restraint for NCS and/or TARGET                              15857.79
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           9.71 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        19 bond lengths. Worst is    14.5 sigs     1.27 Angs A|187:CD=N (PRO)
 WARNING:        68 bond angles.  Worst is    40.8 sigs    42.70 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        28 planes.       Worst is    27.7 sigs     0.55 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       174 idealD contacts. Worst    17.3 sigs     0.21 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0194         2.623  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.271       1.474       0.203       0.014      14.495    A|187:CD=N (PRO)
       1.786       1.525      -0.261       0.026     -10.025    B|18:CA=C (VAL)
       1.451       1.326      -0.125       0.013      -9.637    B|9:CZ=NH2 (ARG)
       1.342       1.474       0.132       0.014       9.439    A|87:CD=N (PRO)
       1.371       1.474       0.103       0.014       7.360    B|90:CD=N (PRO)
       1.368       1.229      -0.139       0.019      -7.299    B|186:C=O (HIS)
       1.694       1.515      -0.179       0.025      -7.173    B|9:CG=CD (ARG)
       1.714       1.521      -0.193       0.027      -7.160    B|9:CB=CG (ARG)
       1.691       1.535      -0.156       0.022      -7.071    A|89:CA=CB (GLU)
       1.701       1.512      -0.189       0.027      -6.987    A|90:CG=CD (PRO)
       1.353       1.229      -0.124       0.019      -6.509    B|215:C=O (LEU)
       1.612       1.515      -0.097       0.015      -6.448    A|89:CG=CD (GLU)
       1.307       1.502       0.195       0.033       5.903    B|216:CG=CD (PRO)
       1.641       1.524      -0.117       0.020      -5.855    A|90:CA=C (PRO)
       1.402       1.326      -0.076       0.013      -5.810    B|9:NE=CZ (ARG)
       1.555       1.460      -0.095       0.017      -5.561    B|9:CD=NE (ARG)
       1.388       1.525       0.137       0.026       5.258    A|217:CA=C (GLU)
       1.391       1.525       0.134       0.026       5.141    B|155:CA=C (TRP)
       1.132       1.229       0.097       0.019       5.090    B|18:C=O (VAL)
       1.399       1.525       0.126       0.026       4.847    B|217:CA=C (GLU)
       1.401       1.525       0.124       0.026       4.755    B|86:CA=C (ASP)
       1.139       1.229       0.090       0.019       4.749    A|89:C=O (GLU)
       1.406       1.525       0.119       0.026       4.567    B|215:CA=C (LEU)
       1.369       1.459       0.090       0.020       4.475    B|218:N=CA (GLU)
       1.393       1.468       0.075       0.017       4.425    A|187:N=CA (PRO)
       1.311       1.229      -0.082       0.019      -4.331    B|89:C=O (GLU)
       1.616       1.531      -0.085       0.020      -4.263    A|38:CA=CB (PRO)
       1.592       1.486      -0.106       0.025      -4.235    B|22:CE=NZ (LYS)
       1.419       1.525       0.106       0.026       4.086    B|31:CA=C (LEU)
       1.420       1.525       0.105       0.026       4.033    A|89:CA=C (GLU)
       1.629       1.525      -0.104       0.026      -4.010    B|85:CA=C (ASN)
       1.419       1.474       0.055       0.014       3.918    B|87:CD=N (PRO)
       1.294       1.252      -0.042       0.011      -3.855    A|89:CD=OE1 (GLU)
       1.451       1.535       0.084       0.022       3.824    B|13:CA=CB (GLU)
       1.378       1.502       0.124       0.033       3.767    A|216:CG=CD (PRO)
       1.598       1.524      -0.074       0.020      -3.680    B|87:CA=C (PRO)
       1.387       1.459       0.072       0.020       3.624    A|20:N=CA (LEU)
       1.431       1.525       0.094       0.026       3.600    A|205:CA=C (GLN)
       1.331       1.249      -0.082       0.023      -3.555    A|86:CG=OD1 (ASP)
       1.424       1.474       0.050       0.014       3.553    B|10:CD=N (PRO)
       1.254       1.336       0.082       0.023       3.544    A|19:C(PRO)=A|20:N(LEU)
       1.291       1.252      -0.039       0.011      -3.517    A|89:CD=OE2 (GLU)
       1.434       1.525       0.091       0.026       3.494    A|218:CA=C (GLU)
       1.596       1.533      -0.063       0.018      -3.481    A|90:CA=CB (PRO)
       1.593       1.524      -0.069       0.020      -3.469    B|19:CA=C (PRO)
       1.403       1.338      -0.065       0.019      -3.419    B|186:C(HIS)=B|187:N(PRO)
       1.160       1.228       0.068       0.020       3.417    A|10:C=O (PRO)
       1.581       1.517      -0.064       0.019      -3.391    A|89:CB=CG (GLU)
       1.437       1.525       0.088       0.026       3.378    A|20:CA=C (LEU)
       1.437       1.525       0.088       0.026       3.371    A|204:CA=C (ILE)
       1.438       1.525       0.087       0.026       3.355    A|93:CA=C (LEU)
       1.526       1.459      -0.067       0.020      -3.354    B|9:N=CA (ARG)
       1.438       1.525       0.087       0.026       3.335    B|94:CA=C (GLU)
       1.369       1.326      -0.043       0.013      -3.324    B|144:CZ=NH2 (ARG)
       1.275       1.338       0.063       0.019       3.319    A|215:C(LEU)=A|216:N(PRO)
       1.393       1.514       0.121       0.037       3.280    A|20:CG=CD1 (LEU)
       1.590       1.508      -0.082       0.025      -3.272    A|22:CD=CE (LYS)
       1.441       1.525       0.084       0.026       3.242    B|93:CA=C (LEU)
       1.441       1.525       0.084       0.026       3.236    A|155:CA=C (TRP)
       1.465       1.535       0.070       0.022       3.188    B|122:CA=CB (LYS)
       1.442       1.525       0.083       0.026       3.184    B|204:CA=C (ILE)
       1.398       1.502       0.104       0.033       3.162    A|30:CG=CD (PRO)
       1.443       1.525       0.082       0.026       3.139    B|14:CA=C (TYR)
       1.321       1.374       0.053       0.017       3.134    B|14:CZ=OH (TYR)
       1.398       1.514       0.116       0.037       3.131    A|93:CG=CD1 (LEU)
       1.265       1.336       0.071       0.023       3.099    B|269:C(THR)=B|270:N(VAL)
       1.431       1.474       0.043       0.014       3.088    B|19:CD=N (PRO)
       1.446       1.525       0.079       0.026       3.024    B|123:CA=C (VAL)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      42.705     128.400      85.695       2.100      40.807    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      36.081     120.600      84.519       2.200      38.418    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      49.359     128.400      79.041       2.100      37.639    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      49.576     128.400      78.824       2.100      37.535    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      57.435     128.400      70.965       2.100      33.793    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      98.041     128.400      30.359       2.100      14.456    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     138.757     119.300     -19.457       1.500     -12.972    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     137.217     119.300     -17.917       1.500     -11.945    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      95.697     111.700      16.003       1.400      11.431    B|187:CA=N=CD (PRO)
     138.224     111.000     -27.224       2.700     -10.083    B|186:N=CA=C (HIS)
     125.070     120.300      -4.770       0.500      -9.540    B|9:NE=CZ=NH1 (ARG)
      85.771     111.000      25.229       2.700       9.344    B|185:N=CA=C (THR)
     143.456     121.700     -21.756       2.500      -8.702    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      87.657     111.000      23.343       2.700       8.646    A|217:N=CA=C (GLU)
      88.140     111.000      22.860       2.700       8.467    B|93:N=CA=C (LEU)
      88.900     111.000      22.100       2.700       8.185    B|222:N=CA=C (PHE)
      89.339     111.000      21.661       2.700       8.023    A|204:N=CA=C (ILE)
     141.713     121.700     -20.013       2.500      -8.005    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     141.696     121.700     -19.996       2.500      -7.999    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     103.095     120.600      17.505       2.200       7.957    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      89.905     111.000      21.095       2.700       7.813    B|204:N=CA=C (ILE)
      90.412     111.000      20.588       2.700       7.625    B|218:N=CA=C (GLU)
     112.877     103.800      -9.077       1.200      -7.564    A|187:CG=CD=N (PRO)
     101.212     111.700      10.488       1.400       7.491    B|216:CA=N=CD (PRO)
      90.864     111.000      20.136       2.700       7.458    A|242:N=CA=C (THR)
     114.376     103.200     -11.176       1.500      -7.451    B|216:CG=CD=N (PRO)
     140.156     121.700     -18.456       2.500      -7.382    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     116.666     120.300       3.634       0.500       7.269    B|9:NE=CZ=NH2 (ARG)
     110.402     102.600      -7.802       1.100      -7.093    A|187:N=CA=CB (PRO)
     139.277     121.700     -17.577       2.500      -7.031    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     139.269     121.700     -17.569       2.500      -7.028    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
      93.878     112.100      18.222       2.600       7.008    B|19:N=CA=C (PRO)
      94.524     112.100      17.576       2.600       6.760    A|216:N=CA=C (PRO)
     138.224     121.700     -16.524       2.500      -6.610    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
      98.464     111.600      13.136       2.000       6.568    B|204:CB=CA=C (ILE)
      98.787     117.100      18.313       2.800       6.540    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     108.725     121.100      12.375       1.900       6.513    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     137.730     121.700     -16.030       2.500      -6.412    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     123.457     120.300      -3.157       0.500      -6.314    B|144:NE=CZ=NH1 (ARG)
     127.250     113.400     -13.850       2.200      -6.295    B|9:CA=CB=CG (ARG)
     137.201     121.700     -15.501       2.500      -6.200    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     137.011     121.700     -15.311       2.500      -6.125    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.258     112.100      15.842       2.600       6.093    A|87:N=CA=C (PRO)
     128.280     119.300      -8.980       1.500      -5.987    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
      95.121     111.000      15.879       2.700       5.881    B|269:N=CA=C (THR)
     136.301     121.700     -14.601       2.500      -5.840    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
      95.512     111.000      15.488       2.700       5.736    B|155:N=CA=C (TRP)
     135.976     121.700     -14.276       2.500      -5.710    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     135.565     121.700     -13.865       2.500      -5.546    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     128.025     115.300     -12.725       2.300      -5.533    B|20:CA=CB=CG (LEU)
     131.600     121.100     -10.500       1.900      -5.527    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     125.906     111.000     -14.906       2.700      -5.521    A|122:N=CA=C (LYS)
     125.853     111.000     -14.853       2.700      -5.501    B|122:N=CA=C (LYS)
     135.325     121.700     -13.625       2.500      -5.450    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     135.291     121.700     -13.591       2.500      -5.437    B|13:C(GLU)=B|14:N(TYR)=B|14:CA(TYR)
     131.291     121.100     -10.191       1.900      -5.364    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     121.111     110.400     -10.711       2.000      -5.355    B|86:CB=CA=C (ASP)
     135.018     121.700     -13.318       2.500      -5.327    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
      96.618     111.000      14.382       2.700       5.327    A|86:N=CA=C (ASP)
     134.971     121.700     -13.271       2.500      -5.308    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     134.855     121.700     -13.155       2.500      -5.262    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     134.852     121.700     -13.152       2.500      -5.261    A|266:C(THR)=A|267:N(THR)=A|267:CA(THR)
     127.183     119.300      -7.883       1.500      -5.255    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
     134.773     121.700     -13.073       2.500      -5.229    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     134.717     121.700     -13.017       2.500      -5.207    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
     127.020     119.300      -7.720       1.500      -5.147    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     134.496     121.700     -12.796       2.500      -5.118    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     134.365     121.700     -12.665       2.500      -5.066    A|154:C(THR)=A|155:N(TRP)=A|155:CA(TRP)
     120.381     110.400      -9.981       2.000      -4.990    B|89:CB=CA=C (GLU)
     126.746     119.300      -7.446       1.500      -4.964    A|9:C(ARG)=A|10:N(PRO)=A|10:CA(PRO)
     104.606     111.500       6.894       1.400       4.924    A|187:CA=N=CD (PRO)
     110.555     103.200      -7.355       1.500      -4.904    B|87:CG=CD=N (PRO)
     111.809     121.100       9.291       1.900       4.890    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     124.124     111.000     -13.124       2.700      -4.861    B|20:N=CA=C (LEU)
     133.762     121.700     -12.062       2.500      -4.825    A|13:C(GLU)=A|14:N(TYR)=A|14:CA(TYR)
     106.768     117.200      10.432       2.200       4.742    B|217:CA(GLU)=B|217:C(GLU)=B|218:N(GLU)
     101.258     110.200       8.942       1.900       4.706    B|215:CB=CA=C (LEU)
     112.272     119.300       7.028       1.500       4.685    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     110.003     121.700      11.697       2.500       4.679    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     138.217     127.000     -11.217       2.400      -4.674    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     118.228     111.700      -6.528       1.400      -4.663    A|87:CA=N=CD (PRO)
     123.667     111.600     -12.067       2.600      -4.641    B|9:CB=CG=CD (ARG)
     102.347     111.600       9.253       2.000       4.627    A|252:CB=CA=C (ILE)
     107.059     117.200      10.141       2.200       4.610    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
     133.030     121.700     -11.330       2.500      -4.532    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     118.682     110.600      -8.082       1.800      -4.490    B|155:N=CA=CB (TRP)
     109.929     103.200      -6.729       1.500      -4.486    B|90:CG=CD=N (PRO)
     118.064     120.300       2.236       0.500       4.471    B|144:NE=CZ=NH2 (ARG)
     132.837     121.700     -11.137       2.500      -4.455    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     129.519     117.100     -12.419       2.800      -4.436    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     102.735     111.600       8.865       2.000       4.432    A|204:CB=CA=C (ILE)
     122.749     111.000     -11.749       2.700      -4.352    B|215:N=CA=C (LEU)
      99.302     111.000      11.698       2.700       4.333    B|217:N=CA=C (GLU)
     100.876     112.100      11.224       2.600       4.317    B|30:N=CA=C (PRO)
     101.805     110.400       8.595       2.000       4.298    B|155:CB=CA=C (TRP)
      99.509     111.000      11.491       2.700       4.256    A|218:N=CA=C (GLU)
     102.041     111.400       9.359       2.200       4.254    A|57:CG1=CB=CG2 (ILE)
     101.938     110.400       8.462       2.000       4.231    B|186:CB=CA=C (HIS)
     101.173     112.100      10.927       2.600       4.203    A|10:N=CA=C (PRO)
     100.306     111.600      11.294       2.700       4.183    A|242:CB=CA=C (THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.158      90.000      87.842      20.000       4.392    A|81:CA=CB=CG=CD1 (PHE)
       6.208      90.000      83.792      20.000       4.190    B|53:CA=CB=CG=CD1 (TRP)
       6.385      90.000      83.615      20.000       4.181    B|81:CA=CB=CG=CD1 (PHE)
       6.502      90.000      83.498      20.000       4.175    A|53:CA=CB=CG=CD1 (TRP)
    -169.728     -90.000      79.728      20.000       3.986    A|186:CA=CB=CG=ND1 (HIS)
    -119.759     -60.000      59.759      15.000       3.984    A|234:CA=CB=CG=CD (LYS)
     120.404     180.000      59.596      15.000       3.973    B|89:N=CA=CB=CG (GLU)
     120.507     180.000      59.493      15.000       3.966    A|147:CA=CB=CG=CD (LYS)
    -119.079     -60.000      59.079      15.000       3.939    A|184:N=CA=CB=CG (ARG)
     118.677      60.000     -58.677      15.000      -3.912    B|94:CA=CB=CG=CD (GLU)
    -118.128     -60.000      58.128      15.000       3.875    B|260:CB=CG=SD=CE (MET)
    -117.305     -60.000      57.305      15.000       3.820    A|58:CA=CB=CG=CD2 (LEU)
    -122.988    -180.000     -57.012      15.000      -3.801    A|181:N=CA=CB=CG (GLU)
     123.006     180.000      56.994      15.000       3.800    A|89:CA=CB=CG=CD (GLU)
      14.755      90.000      75.245      20.000       3.762    A|139:CA=CB=CG=CD1 (TYR)
    -123.616    -180.000     -56.384      15.000      -3.759    A|12:N=CA=CB=CG (LEU)
       3.819      60.000      56.181      15.000       3.745    B|31:CA=CB=CG=CD2 (LEU)
     123.852     180.000      56.148      15.000       3.743    B|154:N=CA=CB=CG2 (THR)
    -123.875    -180.000     -56.125      15.000      -3.742    A|13:N=CA=CB=CG (GLU)
      15.325      90.000      74.675      20.000       3.734    B|139:CA=CB=CG=CD1 (TYR)
      -4.056     -60.000     -55.944      15.000      -3.730    B|230:CG=CD=CE=NZ (LYS)
     124.075     180.000      55.925      15.000       3.728    B|57:N=CA=CB=CG2 (ILE)
    -124.628    -180.000     -55.372      15.000      -3.691    A|106:CA=CB=CG=CD (LYS)
     124.936     180.000      55.064      15.000       3.671    A|204:N=CA=CB=CG2 (ILE)
     125.835     180.000      54.165      15.000       3.611    A|94:CA=CB=CG=CD (GLU)
    -125.841    -180.000     -54.159      15.000      -3.611    B|58:CA=CB=CG=CD2 (LEU)
     126.085     180.000      53.915      15.000       3.594    B|122:CG=CD=CE=NZ (LYS)
    -113.685     -60.000      53.685      15.000       3.579    A|147:N=CA=CB=CG (LYS)
    -126.452    -180.000     -53.548      15.000      -3.570    B|31:N=CA=CB=CG (LEU)
    -113.075     -60.000      53.075      15.000       3.538    B|178:N=CA=CB=CG (GLU)
     127.265     180.000      52.735      15.000       3.516    A|111:CA=CB=CG=CD2 (LEU)
    -127.457    -180.000     -52.543      15.000      -3.503    B|182:CA=CB=CG=CD2 (LEU)
     128.053     180.000      51.947      15.000       3.463    B|260:CA=CB=CG=SD (MET)
     128.102     180.000      51.898      15.000       3.460    B|111:CA=CB=CG=CD2 (LEU)
    -128.293    -180.000     -51.707      15.000      -3.447    B|13:CA=CB=CG=CD (GLU)
     128.557     180.000      51.443      15.000       3.430    B|147:CA=CB=CG=CD (LYS)
    -128.952    -180.000     -51.048      15.000      -3.403    A|151:N=CA=CB=CG (GLU)
    -129.229    -180.000     -50.771      15.000      -3.385    A|275:CA=CB=CG=CD (ARG)
    -110.767     -60.000      50.767      15.000       3.384    A|121:N=CA=CB=CG (GLN)
     129.339     180.000      50.661      15.000       3.377    B|185:N=CA=CB=CG2 (THR)
    -110.549     -60.000      50.549      15.000       3.370    B|9:N=CA=CB=CG (ARG)
    -110.479     -60.000      50.479      15.000       3.365    B|209:N=CA=CB=CG (GLU)
    -130.164    -180.000     -49.836      15.000      -3.322    B|287:N=CA=CB=SG (CYS)
     130.295     180.000      49.705      15.000       3.314    B|234:CG=CD=CE=NZ (LYS)
    -109.617     -60.000      49.617      15.000       3.308    B|41:CA=CB=CG=CD2 (LEU)
    -131.258    -180.000     -48.742      15.000      -3.249    A|287:N=CA=CB=SG (CYS)
    -131.317    -180.000     -48.683      15.000      -3.246    B|275:CA=CB=CG=CD (ARG)
    -108.509     -60.000      48.509      15.000       3.234    A|209:N=CA=CB=CG (GLU)
    -108.399     -60.000      48.399      15.000       3.227    A|41:CA=CB=CG=CD2 (LEU)
    -108.319     -60.000      48.319      15.000       3.221    B|104:N=CA=CB=CG (LEU)
     131.705     180.000      48.295      15.000       3.220    B|266:N=CA=CB=CG2 (THR)
     108.154      60.000     -48.154      15.000      -3.210    B|205:CA=CB=CG=CD (GLN)
     131.973     180.000      48.027      15.000       3.202    A|266:N=CA=CB=CG2 (THR)
    -132.014    -180.000     -47.986      15.000      -3.199    A|60:N=CA=CB=CG (MET)
    -132.113    -180.000     -47.887      15.000      -3.192    B|242:N=CA=CB=CG2 (THR)
    -132.162    -180.000     -47.838      15.000      -3.189    B|60:N=CA=CB=CG (MET)
     132.351     180.000      47.649      15.000       3.177    B|289:CA=CB=CG=CD2 (LEU)
    -107.544     -60.000      47.544      15.000       3.170    A|230:N=CA=CB=CG (LYS)
    -107.456     -60.000      47.456      15.000       3.164    A|206:CB=CG=CD=CE (LYS)
    -107.326     -60.000      47.326      15.000       3.155    B|206:CB=CG=CD=CE (LYS)
    -132.720    -180.000     -47.280      15.000      -3.152    A|146:N=CA=CB=CG (GLU)
    -132.751    -180.000     -47.249      15.000      -3.150    A|289:N=CA=CB=CG (LEU)
    -132.768    -180.000     -47.232      15.000      -3.149    A|22:N=CA=CB=CG (LYS)
     107.158      60.000     -47.158      15.000      -3.144    B|209:CA=CB=CG=CD (GLU)
     106.984      60.000     -46.984      15.000      -3.132    A|209:CA=CB=CG=CD (GLU)
     133.131     180.000      46.869      15.000       3.125    B|174:CA=CB=CG=CD (GLN)
    -133.240    -180.000     -46.760      15.000      -3.117    A|186:N=CA=CB=CG (HIS)
    -133.309    -180.000     -46.691      15.000      -3.113    A|184:CB=CG=CD=NE (ARG)
    -133.339    -180.000     -46.661      15.000      -3.111    B|289:N=CA=CB=CG (LEU)
     133.628     180.000      46.372      15.000       3.091    A|234:N=CA=CB=CG (LYS)
     134.056     180.000      45.944      15.000       3.063    A|223:CB=CG=SD=CE (MET)
    -105.453     -60.000      45.453      15.000       3.030    B|186:N=CA=CB=CG (HIS)
     105.063      60.000     -45.063      15.000      -3.004    B|217:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.554       0.020      27.702    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.429       0.020      21.459    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.350       0.020      17.500    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.330       0.020      16.499    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.309       0.020      15.454    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.248       0.020      12.384    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.221       0.020      11.065    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.214       0.020      10.709    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.202       0.020      10.077    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.168       0.020       8.396    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.168       0.020       8.396    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.164       0.020       8.181    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.163       0.020       8.146    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.161       0.020       8.072    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.153       0.020       7.668    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.140       0.020       7.020    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.128       0.020       6.379    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.127       0.020       6.353    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.120       0.020       5.990    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.118       0.020       5.893    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.118       0.020       5.892    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.116       0.020       5.809    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.106       0.020       5.314    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.106       0.020       5.301    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.103       0.020       5.130    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.102       0.020       5.119    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.102       0.020       5.109    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.100       0.020       5.016    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.097       0.020       4.863    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.097       0.020       4.853    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.097       0.020       4.838    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.095       0.020       4.766    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.091       0.020       4.553    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.090       0.020       4.515    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.090       0.020       4.486    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.089       0.020       4.472    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.089       0.020       4.449    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.088       0.020       4.411    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.088       0.020       4.399    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.086       0.020       4.321    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.085       0.020       4.242    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.084       0.020       4.215    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.082       0.020       4.089    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.079       0.020       3.957    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.079       0.020       3.944    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.079       0.020       3.930    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.075       0.020       3.771    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.075       0.020       3.729    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.074       0.020       3.708    B|273:C=B|273:CA=B|273:O=B|274:N=B|274:CA
       0.074       0.020       3.708    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.073       0.020       3.634    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.072       0.020       3.609    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.072       0.020       3.598    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.071       0.020       3.573    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.068       0.020       3.404    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.067       0.020       3.356    B|270:C=B|270:CA=B|270:O=B|271:N=B|271:CA
       0.067       0.020       3.345    A|205:C=A|205:CA=A|205:O=A|206:N=A|206:CA
       0.066       0.020       3.309    A|147:C=A|147:CA=A|147:O=A|148:N=A|148:CA
       0.066       0.020       3.300    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.064       0.020       3.219    A|154:C=A|154:CA=A|154:O=A|155:N=A|155:CA
       0.064       0.020       3.213    A|265:C=A|265:CA=A|265:O=A|266:N=A|266:CA
       0.064       0.020       3.212    A|156:C=A|156:CA=A|156:O=A|157:N=A|157:CA
       0.064       0.020       3.211    B|156:C=B|156:CA=B|156:O=B|157:N=B|157:CA
       0.062       0.020       3.124    B|29:C=B|29:CA=B|29:O=B|30:N=B|30:CA=B|30:CD
       0.062       0.020       3.086    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.211       3.670       3.459       0.200      17.294    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.576       3.840       3.264       0.200      16.318    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.420       3.440       3.020       0.200      15.102    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.657       3.440       2.783       0.200      13.914    A|13:OE1(GLU)=A|22:CE(LYS)
       0.655       3.350       2.695       0.200      13.474    B|13:CD(GLU)=B|22:NZ(LYS)
       1.199       3.870       2.671       0.200      13.355    B|18:CA(VAL)=B|19:CG(PRO)
       1.012       3.670       2.658       0.200      13.289    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.956       3.520       2.564       0.200      12.819    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.866       3.350       2.484       0.200      12.418    A|13:CD(GLU)=A|22:NZ(LYS)
       1.228       3.700       2.472       0.200      12.361    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.234       3.670       2.436       0.200      12.182    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.115       3.550       2.435       0.200      12.174    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.019       3.440       2.421       0.200      12.104    B|13:OE2(GLU)=B|22:CE(LYS)
       1.118       3.520       2.402       0.200      12.008    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.886       3.270       2.384       0.200      11.921    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.194       3.570       2.376       0.200      11.882    B|18:CA(VAL)=B|19:CD(PRO)
       1.094       3.470       2.376       0.200      11.880    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.482       3.840       2.358       0.200      11.790    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.838       3.190       2.352       0.200      11.759    B|186:O(HIS)=B|187:CD(PRO)
       1.388       3.670       2.282       0.200      11.412    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.254       3.520       2.266       0.200      11.332    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       0.789       3.040       2.251       0.200      11.255    A|86:O(ASP)=A|87:O(PRO)
       1.477       3.700       2.223       0.200      11.117    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.243       3.440       2.197       0.200      10.986    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.331       3.520       2.189       0.200      10.945    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.003       3.190       2.187       0.200      10.934    B|215:O(LEU)=B|216:CD(PRO)
       0.649       2.820       2.171       0.200      10.856    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.677       3.840       2.163       0.200      10.816    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.204       3.350       2.146       0.200      10.728    A|279:CG(ASP)=A|283:NZ(LYS)
       1.527       3.670       2.143       0.200      10.717    A|13:CD(GLU)=A|22:CE(LYS)
       1.529       3.670       2.141       0.200      10.705    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.916       3.040       2.124       0.200      10.619    B|203:O(GLU)=B|204:O(ILE)
       0.955       3.040       2.085       0.200      10.427    A|203:O(GLU)=A|204:O(ILE)
       1.358       3.440       2.082       0.200      10.408    A|13:OE1(GLU)=A|22:CD(LYS)
       1.461       3.520       2.059       0.200      10.296    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.628       3.670       2.042       0.200      10.209    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.837       3.860       2.023       0.200      10.116    A|215:CD2(LEU)=A|220:CG(MET)
       1.377       3.350       1.973       0.200       9.865    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.475       3.440       1.965       0.200       9.825    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.908       3.870       1.962       0.200       9.809    B|18:CB(VAL)=B|19:CG(PRO)
       1.709       3.670       1.961       0.200       9.807    B|13:CD(GLU)=B|22:CE(LYS)
       1.618       3.570       1.952       0.200       9.761    A|86:CA(ASP)=A|87:CD(PRO)
       0.888       2.820       1.932       0.200       9.659    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.909       3.840       1.931       0.200       9.656    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.610       3.540       1.930       0.200       9.651    B|204:CG2(ILE)=B|205:N(GLN)
       1.632       3.540       1.908       0.200       9.542    A|204:CG2(ILE)=A|205:N(GLN)
       1.308       3.200       1.892       0.200       9.461    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.939       3.820       1.881       0.200       9.405    A|215:CD2(LEU)=A|220:SD(MET)
       1.648       3.520       1.872       0.200       9.359    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.987       3.840       1.853       0.200       9.266    A|10:CD(PRO)=A|11:CD(PRO)
       1.193       3.040       1.847       0.200       9.233    B|92:O(GLY)=B|93:O(LEU)
       1.999       3.840       1.841       0.200       9.206    B|89:CG(GLU)=B|90:CD(PRO)
       1.226       3.040       1.814       0.200       9.072    A|241:O(THR)=A|242:O(THR)
       1.033       2.820       1.787       0.200       8.934    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.766       3.550       1.784       0.200       8.921    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.078       3.860       1.782       0.200       8.911    B|18:CG1(VAL)=B|19:CG(PRO)
       1.740       3.520       1.780       0.200       8.901    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.661       3.440       1.779       0.200       8.893    B|186:O(HIS)=B|187:CG(PRO)
       1.594       3.350       1.756       0.200       8.778    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.119       3.840       1.721       0.200       8.604    A|10:CG(PRO)=A|11:CD(PRO)
       1.472       3.190       1.718       0.200       8.591    B|89:O(GLU)=B|90:CD(PRO)
       2.127       3.840       1.713       0.200       8.564    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.732       3.440       1.708       0.200       8.538    B|215:O(LEU)=B|216:CG(PRO)
       1.358       3.040       1.682       0.200       8.412    B|216:O(PRO)=B|218:O(GLU)
       2.183       3.840       1.657       0.200       8.284    B|13:CG(GLU)=B|22:CE(LYS)
       1.795       3.440       1.645       0.200       8.225    B|89:O(GLU)=B|90:CG(PRO)
       1.933       3.570       1.637       0.200       8.185    A|215:CA(LEU)=A|216:CD(PRO)
       1.421       3.040       1.619       0.200       8.093    B|29:O(GLY)=B|30:O(PRO)
       1.973       3.570       1.597       0.200       7.985    B|89:CA(GLU)=B|90:CD(PRO)
       1.674       3.270       1.596       0.200       7.978    B|203:C(GLU)=B|204:O(ILE)
       1.863       3.440       1.577       0.200       7.884    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.864       3.440       1.576       0.200       7.878    A|185:O(THR)=A|187:CD(PRO)
       1.819       3.370       1.551       0.200       7.753    B|18:C(VAL)=B|19:CG(PRO)
       1.721       3.270       1.549       0.200       7.743    A|203:C(GLU)=A|204:O(ILE)
       1.926       3.470       1.544       0.200       7.720    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.130       3.670       1.540       0.200       7.702    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.730       3.270       1.540       0.200       7.702    B|216:C(PRO)=B|218:O(GLU)
       1.986       3.520       1.534       0.200       7.671    B|13:CG(GLU)=B|22:NZ(LYS)
       1.924       3.440       1.516       0.200       7.579    B|7:O(THR)=B|11:CD(PRO)
       1.760       3.270       1.510       0.200       7.549    A|86:O(ASP)=A|87:C(PRO)
       1.945       3.440       1.495       0.200       7.475    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.791       3.270       1.479       0.200       7.395    A|86:C(ASP)=A|87:O(PRO)
       2.050       3.520       1.470       0.200       7.350    B|18:N(VAL)=B|19:CD(PRO)
       1.574       3.040       1.466       0.200       7.331    B|219:O(THR)=B|222:O(PHE)
       1.730       3.190       1.460       0.200       7.301    B|18:O(VAL)=B|19:CD(PRO)
       2.416       3.870       1.454       0.200       7.272    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.818       3.270       1.452       0.200       7.262    B|92:C(GLY)=B|93:O(LEU)
       1.592       3.040       1.448       0.200       7.240    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.609       3.040       1.431       0.200       7.155    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       1.855       3.270       1.415       0.200       7.074    A|241:C(THR)=A|242:O(THR)
       2.429       3.840       1.411       0.200       7.056    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.435       3.840       1.405       0.200       7.027    A|86:CB(ASP)=A|87:CD(PRO)
       2.446       3.840       1.394       0.200       6.969    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.456       3.840       1.384       0.200       6.920    B|89:CB(GLU)=B|90:CD(PRO)
       2.066       3.440       1.374       0.200       6.868    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.517       3.890       1.373       0.200       6.867    A|204:CG2(ILE)=A|205:CA(GLN)
       2.474       3.840       1.366       0.200       6.828    B|89:CG(GLU)=B|90:CG(PRO)
       2.309       3.670       1.361       0.200       6.807    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.187       3.540       1.353       0.200       6.763    B|215:CD1(LEU)=B|216:N(PRO)
       2.536       3.880       1.344       0.200       6.718    B|243:CG1(VAL)=B|247:CD1(LEU)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -32.943      -3.500      29.443       6.670       4.414    B|9:C(ARG)=B|10:N(PRO)
     -47.548       8.150      55.698      13.690       4.068    A|7:CA=CB (THR)
     -28.084      -3.500      24.584       6.670       3.686    A|9:C(ARG)=A|10:N(PRO)
     -36.177      10.490      46.667      13.570       3.439    B|89:CB=CG (GLU)
     -25.514       0.350      25.864       8.520       3.036    B|9:CA=CB (ARG)
     -30.638      10.490      41.128      13.570       3.031    B|218:CB=CG (GLU)
     -30.637      10.490      41.127      13.570       3.031    B|217:CB=CG (GLU)
 

  Have      0 atom centres with inverted chirality and 
            5 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             4.95                A|42:CD1 (LEU)       
             4.95                B|289:CD1 (LEU)      
             4.94                B|42:CD1 (LEU)       
             4.93                A|289:CD1 (LEU)      
             4.88                A|23:O (TYR)         
             4.80                B|23:O (TYR)         
             4.78                B|178:CB (GLU)       
             4.38                A|154:O (THR)        
             4.34                B|154:O (THR)        
             4.27                A|76:CE2 (TYR)       
             4.24                B|178:O (GLU)        
             4.19                B|76:CE2 (TYR)       
             4.16                A|272:C (GLN)        
             4.12                B|272:C (GLN)        
             4.11                A|237:O (MET)        
             4.06                B|237:O (MET)        
             3.89                A|289:CD2 (LEU)      
             3.83                B|289:CD2 (LEU)      
             3.81                B|283:CG (LYS)       
             3.75                A|283:CG (LYS)       
             3.60                B|283:CD (LYS)       
             3.56                A|183:OG (SER)       
             3.52                A|80:O (PRO)         
             3.50                A|283:CD (LYS)       
             3.49                B|207:CB (ILE)       
             3.48                B|80:O (PRO)         
             3.44                B|243:CG2 (VAL)      
             3.40                B|243:CG1 (VAL)      
             3.39                A|243:CG1 (VAL)      
             3.34                A|270:N (VAL)        
             3.28                B|92:CA (GLY)        
             3.27                B|207:CD1 (ILE)      
             3.26                A|156:N (ASP)        
             3.25                B|147:CD (LYS)       
             3.24                A|183:CB (SER)       
             3.24                A|18:C (VAL)         
             3.23                A|147:CD (LYS)       
             3.19                A|243:CG2 (VAL)      
             3.17                A|92:CA (GLY)        
             3.17                B|156:N (ASP)        
             3.09                B|250:CE1 (HIS)      
             3.07                A|101:CD (PRO)       
             3.05                B|270:N (VAL)        
             3.04                A|104:CG (LEU)       
             3.01                A|250:CE1 (HIS)      
             3.01                B|18:C (VAL)         
 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
            99.28                B|23:OH (TYR)        
            99.28                A|23:OH (TYR)        
            98.87                A|35:CG (GLN)        
            98.87                B|35:CG (GLN)        
            95.22                B|177:NE2 (GLN)      
            95.22                A|177:NE2 (GLN)      
            94.57                B|154:CG2 (THR)      
            94.57                A|154:CG2 (THR)      
            93.11                A|177:OE1 (GLN)      
            93.11                B|177:OE1 (GLN)      
            92.37                B|154:OG1 (THR)      
            92.37                A|154:OG1 (THR)      
            91.94                B|26:OE2 (GLU)       
            91.94                A|26:OE2 (GLU)       
            90.99                B|181:OE1 (GLU)      
            90.99                A|181:OE1 (GLU)      
            90.63                B|260:CE (MET)       
            90.63                A|260:CE (MET)       
            89.56                A|234:CG (LYS)       
            89.56                B|234:CG (LYS)       
            89.04                B|260:CG (MET)       
            89.04                A|260:CG (MET)       
            88.79                A|104:CD1 (LEU)      
            88.79                B|104:CD1 (LEU)      
            87.44                A|104:CD2 (LEU)      
            87.44                B|104:CD2 (LEU)      
            86.92                B|35:OE1 (GLN)       
            86.92                A|35:OE1 (GLN)       
            86.23                B|63:OE1 (GLN)       
            86.23                A|63:OE1 (GLN)       
            85.73                B|151:OE1 (GLU)      
            85.73                A|151:OE1 (GLU)      
            84.99                B|181:CD (GLU)       
            84.99                A|181:CD (GLU)       
            84.91                A|7:O (THR)          
            84.26                A|234:CD (LYS)       
            84.26                B|234:CD (LYS)       
            83.39                B|22:CG (LYS)        
            83.39                A|22:CG (LYS)        
            82.04                A|283:NZ (LYS)       
            82.04                B|283:NZ (LYS)       
            81.27                B|207:O (ILE)        
            80.52                B|26:OE1 (GLU)       
            80.52                A|26:OE1 (GLU)       
            78.45                A|35:NE2 (GLN)       
            78.45                B|35:NE2 (GLN)       
            76.85                B|234:NZ (LYS)       
            76.85                A|234:NZ (LYS)       
            76.24                B|22:CE (LYS)        
            76.24                A|22:CE (LYS)        
            72.05                A|63:NE2 (GLN)       
            72.05                B|63:NE2 (GLN)       
            71.72                A|99:OG1 (THR)       
            71.72                B|99:OG1 (THR)       
            71.62                A|7:CA (THR)         
            71.07                B|156:OD1 (ASP)      
            71.07                A|156:OD1 (ASP)      
            69.99                B|283:CE (LYS)       
            69.99                A|283:CE (LYS)       
            69.24                A|7:C (THR)          
            68.92                B|234:CE (LYS)       
            68.92                A|234:CE (LYS)       
            68.64                A|14:CE2 (TYR)       
            68.64                B|14:CE2 (TYR)       
            66.46                A|180:CZ2 (TRP)      
            66.46                B|180:CZ2 (TRP)      
            65.65                A|183:O (SER)        
            65.28                B|178:OE1 (GLU)      
            63.72                B|178:OE2 (GLU)      
            63.30                A|181:OE2 (GLU)      
            63.30                B|181:OE2 (GLU)      
            63.13                B|156:CG (ASP)       
            63.13                A|156:CG (ASP)       
            63.02                B|272:O (GLN)        
            63.02                A|272:O (GLN)        
            62.84                A|156:OD2 (ASP)      
            62.84                B|156:OD2 (ASP)      
            62.56                A|14:CD2 (TYR)       
            62.56                B|14:CD2 (TYR)       
            62.47                A|181:CG (GLU)       
            62.47                B|181:CG (GLU)       
            62.22                B|207:C (ILE)        
            62.02                B|22:CD (LYS)        
            62.02                A|22:CD (LYS)        
            61.97                A|14:CZ (TYR)        
            61.97                B|14:CZ (TYR)        
            61.77                A|14:CE1 (TYR)       
            61.77                B|14:CE1 (TYR)       
            60.10                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        13.487
       137.3     B|90:CD(PRO)        
       128.7     B|19:CD(PRO)        
       125.4     A|87:CD(PRO)        
       118.1     B|187:CD(PRO)       
       115.6     B|186:C(HIS)        
       112.1     B|9:CZ(ARG)         
       112.1     A|89:CG(GLU)        
       110.8     A|89:CD(GLU)        
       109.8     B|89:C(GLU)         
       108.2     B|216:CD(PRO)       
       106.0     B|187:N(PRO)        
       105.6     B|215:C(LEU)        
       104.9     B|90:N(PRO)         
       104.9     B|216:N(PRO)        
       103.5     A|38:CB(PRO)        
       103.4     B|18:C(VAL)         
       102.2     A|90:CD(PRO)        
        96.0     B|9:NH2(ARG)        
        93.4     A|86:C(ASP)         
        88.0     A|187:CD(PRO)       
        87.6     A|87:N(PRO)         
        85.1     B|19:N(PRO)         
        82.1     A|90:CA(PRO)        
        79.8     A|90:CB(PRO)        
        78.9     A|187:N(PRO)        
        77.6     A|90:CG(PRO)        
        76.9     A|89:OE2(GLU)       
        72.1     A|87:CG(PRO)        
        71.9     B|18:CA(VAL)        
        70.5     B|19:CG(PRO)        
        68.3     B|9:NH1(ARG)        
        61.0     A|89:OE1(GLU)       
        59.1     A|187:CA(PRO)       
        58.9     A|86:O(ASP)         
        58.4     B|22:NZ(LYS)        
        57.4     A|38:CA(PRO)        
        57.0     A|22:CE(LYS)        
        57.0     A|186:C(HIS)        
        54.3     A|38:CG(PRO)        
        54.2     A|13:OE1(GLU)       
        54.0     A|90:N(PRO)         
        53.7     A|186:O(HIS)        
        53.0     A|186:CA(HIS)       
        52.6     B|89:O(GLU)         
        51.9     A|22:NZ(LYS)        
        49.6     B|13:CD(GLU)        
        48.9     B|22:CE(LYS)        
        47.5     A|13:CD(GLU)        
        46.0     B|9:NE(ARG)         
        43.7     A|216:CD(PRO)       
        43.5     B|86:C(ASP)         
        43.1     B|186:O(HIS)        
        43.1     B|87:CA(PRO)        
        42.9     A|10:CD(PRO)        
        42.6     B|87:N(PRO)         
        42.1     B|13:OE2(GLU)       
        41.8     B|215:O(LEU)        
        41.7     A|89:CB(GLU)        
        40.2     A|86:CA(ASP)        
        40.2     A|86:CG(ASP)        
        38.5     A|87:O(PRO)         
        38.2     A|283:NZ(LYS)       
        36.7     A|11:CD(PRO)        
        35.7     B|86:CA(ASP)        
        35.0     A|38:CD(PRO)        
        34.5     A|90:C(PRO)         
        34.2     A|215:CD2(LEU)      
        33.8     B|87:CD(PRO)        
        33.7     B|89:CA(GLU)        
        33.2     B|89:CG(GLU)        
        33.0     B|204:O(ILE)        
        32.7     B|13:CG(GLU)        
        32.3     A|87:CA(PRO)        
        32.1     B|86:O(ASP)         
        31.8     A|215:C(LEU)        
        31.8     A|204:O(ILE)        
        31.4     B|218:O(GLU)        
        31.1     A|86:OD1(ASP)       
        29.6     A|86:CB(ASP)        
        29.5     B|9:C(ARG)          
        29.1     A|89:C(GLU)         
        29.0     A|89:CA(GLU)        
        28.9     B|216:CA(PRO)       
        28.8     B|10:N(PRO)         
        28.2     A|204:CG2(ILE)      
        28.0     A|216:N(PRO)        
        27.0     B|204:C(ILE)        
        26.8     A|87:CB(PRO)        
        26.7     A|204:C(ILE)        
        26.7     B|9:CA(ARG)         
        26.7     B|204:CG2(ILE)      
        26.4     B|90:CA(PRO)        
        26.0     B|186:CA(HIS)       
        26.0     A|220:CG(MET)       
        25.9     B|93:O(LEU)         
        25.8     B|216:O(PRO)        
        25.4     B|216:C(PRO)        
        24.8     B|203:O(GLU)        
        24.6     A|89:O(GLU)         
        24.6     A|22:CD(LYS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
