 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.543      2786.07       0.591
     ANGL bond angles (degs)        6406       2.000        1.38       0.865      9585.80       1.496
     TORS split-harmonic tors       1049       0.000       23.40       1.496         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.40                  3227.32       3.077
     TRIG.onal planes (angs)         110       2.000      0.0091       0.456        45.72       0.416
     PLAN general plane (angs)       666       5.000      0.0189       0.945      2976.25       4.469
     BCORrelations (angs*2)         4718      20.000       1.544       0.263      6551.56       1.389
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5227       4.000                             36025.89
     CHIRAL (gelly semiharmon)       584       5.000                                30.72
     SIM similarity restraint for NCS and/or TARGET                               6851.82
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           3.54 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         7 bond angles.  Worst is     7.3 sigs    91.38 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.7 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     5.9 sigs     2.27 Angs A|90:O=CG (PRO)

 Weighted rms      0.0107         1.384  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.433       1.336      -0.097       0.023      -4.223    A|185:C(THR)=A|186:N(HIS)
       1.585       1.524      -0.061       0.020      -3.055    A|187:CA=C (PRO)
       1.439       1.515       0.076       0.025       3.021    B|9:CG=CD (ARG)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.383     111.000      19.617       2.700       7.265    A|186:N=CA=C (HIS)
      97.841     113.400      15.559       2.200       7.072    B|9:CA=CB=CG (ARG)
      93.588     111.000      17.412       2.700       6.449    B|218:N=CA=C (GLU)
     136.420     121.700     -14.720       2.500      -5.888    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.638     117.100     -14.538       2.800      -5.192    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.964     111.000     -13.964       2.700      -5.172    B|122:N=CA=C (LYS)
     134.615     121.700     -12.915       2.500      -5.166    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.728     111.000      13.272       2.700       4.916    B|222:N=CA=C (PHE)
     138.666     127.000     -11.666       2.400      -4.861    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.255     110.600      -8.655       1.800      -4.808    B|89:N=CA=CB (GLU)
     101.759     111.800      10.041       2.100       4.782    B|9:CG=CD=NE (ARG)
     100.136     112.100      11.964       2.600       4.601    A|90:N=CA=C (PRO)
      98.612     111.000      12.388       2.700       4.588    A|86:N=CA=C (ASP)
     133.057     121.700     -11.357       2.500      -4.543    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     122.938     111.000     -11.938       2.700      -4.422    B|86:N=CA=C (ASP)
     102.688     110.600       7.912       1.800       4.396    A|205:N=CA=CB (GLN)
      99.286     111.000      11.714       2.700       4.338    B|155:N=CA=C (TRP)
     129.169     117.100     -12.069       2.800      -4.310    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.934     110.600       7.666       1.800       4.259    B|205:N=CA=CB (GLN)
     132.325     121.700     -10.625       2.500      -4.250    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     123.043     110.500     -12.543       3.000      -4.181    B|104:CD1=CG=CD2 (LEU)
     132.064     121.700     -10.364       2.500      -4.146    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     132.032     121.700     -10.332       2.500      -4.133    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     103.315     110.600       7.285       1.800       4.047    B|94:N=CA=CB (GLU)
     117.735     110.200      -7.535       1.900      -3.966    B|215:CB=CA=C (LEU)
     101.799     112.100      10.301       2.600       3.962    A|216:N=CA=C (PRO)
     111.854     120.100       8.246       2.100       3.927    A|186:CA=C=O (HIS)
     131.482     121.700      -9.782       2.500      -3.913    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     131.340     121.700      -9.640       2.500      -3.856    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     112.119     120.600       8.481       2.200       3.855    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.406     111.000     -10.406       2.700      -3.854    A|147:N=CA=C (LYS)
      96.681     104.000       7.319       1.900       3.852    A|90:CA=CB=CG (PRO)
     131.264     121.700      -9.564       2.500      -3.826    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     131.209     121.700      -9.509       2.500      -3.804    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     100.851     111.000      10.149       2.700       3.759    B|185:N=CA=C (THR)
     117.365     110.600      -6.765       1.800      -3.758    A|9:N=CA=CB (ARG)
     131.057     121.700      -9.357       2.500      -3.743    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.012     121.700      -9.312       2.500      -3.725    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
      98.509     102.600       4.091       1.100       3.719    A|187:N=CA=CB (PRO)
      98.854     103.300       4.446       1.200       3.705    B|90:N=CA=CB (PRO)
     120.869     111.000      -9.869       2.700      -3.655    B|147:N=CA=C (LYS)
     127.297     117.100     -10.197       2.800      -3.642    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     121.410     113.400      -8.010       2.200      -3.641    B|89:CA=CB=CG (GLU)
     130.796     121.700      -9.096       2.500      -3.638    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.393     121.700      -8.693       2.500      -3.477    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     130.389     121.700      -8.689       2.500      -3.475    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     120.847     113.400      -7.447       2.200      -3.385    A|234:CA=CB=CG (LYS)
     129.921     121.700      -8.221       2.500      -3.288    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     129.827     121.700      -8.127       2.500      -3.251    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.451     111.000      -5.451       1.700      -3.206    B|104:CB=CG=CD1 (LEU)
     107.035     111.500       4.465       1.400       3.189    A|187:CA=N=CD (PRO)
     104.061     110.400       6.339       2.000       3.169    A|89:CB=CA=C (GLU)
     129.612     121.700      -7.912       2.500      -3.165    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     120.274     112.100      -8.174       2.600      -3.144    A|87:N=CA=C (PRO)
     124.074     117.200      -6.874       2.200      -3.124    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     123.981     119.300      -4.681       1.500      -3.120    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     125.794     117.100      -8.694       2.800      -3.105    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     119.970     111.600      -8.370       2.700      -3.100    B|7:CB=CA=C (THR)
     107.375     111.700       4.325       1.400       3.090    B|90:CA=N=CD (PRO)
     104.282     112.000       7.718       2.500       3.087    A|90:CB=CA=C (PRO)
     122.395     115.300      -7.095       2.300      -3.085    B|215:CA=CB=CG (LEU)
     125.674     117.100      -8.574       2.800      -3.062    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     116.116     110.300      -5.816       1.900      -3.061    A|154:N=CA=CB (THR)
     119.172     111.000      -8.172       2.700      -3.027    A|239:N=CA=C (ASN)
     129.240     121.700      -7.540       2.500      -3.016    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     102.893     111.000       8.107       2.700       3.002    B|37:N=CA=C (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.937      90.000      85.063      20.000       4.253    B|81:CA=CB=CG=CD1 (PHE)
       6.710      90.000      83.290      20.000       4.164    A|81:CA=CB=CG=CD1 (PHE)
       9.423      90.000      80.577      20.000       4.029    B|53:CA=CB=CG=CD1 (TRP)
      10.301      90.000      79.699      20.000       3.985    A|53:CA=CB=CG=CD1 (TRP)
    -120.641    -180.000     -59.359      15.000      -3.957    A|223:N=CA=CB=CG (MET)
    -118.560     -60.000      58.560      15.000       3.904    B|184:CB=CG=CD=NE (ARG)
     121.566     180.000      58.434      15.000       3.896    A|289:CA=CB=CG=CD2 (LEU)
     117.878      60.000     -57.878      15.000      -3.859    B|154:N=CA=CB=CG2 (THR)
      13.490      90.000      76.510      20.000       3.825    A|139:CA=CB=CG=CD1 (TYR)
     122.648     180.000      57.352      15.000       3.823    B|57:N=CA=CB=CG2 (ILE)
     122.748     180.000      57.252      15.000       3.817    B|289:CA=CB=CG=CD2 (LEU)
     117.177      60.000     -57.177      15.000      -3.812    B|217:N=CA=CB=CG (GLU)
     122.855     180.000      57.145      15.000       3.810    B|220:CA=CB=CG=SD (MET)
      14.218      90.000      75.782      20.000       3.789    B|139:CA=CB=CG=CD1 (TYR)
     115.749      60.000     -55.749      15.000      -3.717    B|260:CA=CB=CG=SD (MET)
    -115.380     -60.000      55.380      15.000       3.692    A|181:N=CA=CB=CG (GLU)
    -124.769    -180.000     -55.231      15.000      -3.682    B|287:N=CA=CB=SG (CYS)
    -125.648    -180.000     -54.352      15.000      -3.623    A|106:CA=CB=CG=CD (LYS)
    -125.692    -180.000     -54.308      15.000      -3.621    A|287:N=CA=CB=SG (CYS)
     126.195     180.000      53.805      15.000       3.587    A|111:CA=CB=CG=CD2 (LEU)
    -113.772     -60.000      53.772      15.000       3.585    A|220:N=CA=CB=CG (MET)
     126.673     180.000      53.327      15.000       3.555    B|111:CA=CB=CG=CD2 (LEU)
    -113.250     -60.000      53.250      15.000       3.550    A|93:CA=CB=CG=CD2 (LEU)
     127.538     180.000      52.462      15.000       3.497    B|217:CA=CB=CG=CD (GLU)
    -127.646    -180.000     -52.354      15.000      -3.490    A|289:N=CA=CB=CG (LEU)
    -127.943    -180.000     -52.057      15.000      -3.470    B|289:N=CA=CB=CG (LEU)
    -127.971    -180.000     -52.029      15.000      -3.469    A|58:CA=CB=CG=CD2 (LEU)
    -128.686    -180.000     -51.314      15.000      -3.421    B|9:N=CA=CB=CG (ARG)
       8.751      60.000      51.249      15.000       3.417    B|215:N=CA=CB=CG (LEU)
    -111.200     -60.000      51.200      15.000       3.413    A|184:CB=CG=CD=NE (ARG)
    -128.932    -180.000     -51.068      15.000      -3.405    B|242:N=CA=CB=CG2 (THR)
    -130.190    -180.000     -49.810      15.000      -3.321    A|182:CA=CB=CG=CD2 (LEU)
    -109.629     -60.000      49.629      15.000       3.309    B|12:N=CA=CB=CG (LEU)
    -109.491     -60.000      49.491      15.000       3.299    A|206:CB=CG=CD=CE (LYS)
    -130.551    -180.000     -49.449      15.000      -3.297    A|60:N=CA=CB=CG (MET)
     109.349      60.000     -49.349      15.000      -3.290    A|204:CA=CB=CG1=CD1 (ILE)
    -130.950    -180.000     -49.050      15.000      -3.270    B|60:N=CA=CB=CG (MET)
      11.307      60.000      48.693      15.000       3.246    A|230:CB=CG=CD=CE (LYS)
    -108.633     -60.000      48.633      15.000       3.242    B|31:N=CA=CB=CG (LEU)
    -154.769     -90.000      64.769      20.000       3.238    A|186:CA=CB=CG=ND1 (HIS)
    -131.563    -180.000     -48.437      15.000      -3.229    A|275:CA=CB=CG=CD (ARG)
    -108.321     -60.000      48.321      15.000       3.221    B|206:CB=CG=CD=CE (LYS)
    -108.151     -60.000      48.151      15.000       3.210    B|181:N=CA=CB=CG (GLU)
     132.217     180.000      47.783      15.000       3.186    A|94:CA=CB=CG=CD (GLU)
    -132.273    -180.000     -47.727      15.000      -3.182    B|182:CA=CB=CG=CD2 (LEU)
    -132.693    -180.000     -47.307      15.000      -3.154    B|275:CA=CB=CG=CD (ARG)
     132.711     180.000      47.289      15.000       3.153    A|204:N=CA=CB=CG2 (ILE)
     133.143     180.000      46.857      15.000       3.124    B|104:CA=CB=CG=CD2 (LEU)
     133.292     180.000      46.708      15.000       3.114    B|94:CA=CB=CG=CD (GLU)
    -106.651     -60.000      46.651      15.000       3.110    B|41:CA=CB=CG=CD2 (LEU)
    -106.451     -60.000      46.451      15.000       3.097    B|209:N=CA=CB=CG (GLU)
    -106.138     -60.000      46.138      15.000       3.076    B|181:CA=CB=CG=CD (GLU)
    -106.124     -60.000      46.124      15.000       3.075    A|209:N=CA=CB=CG (GLU)
     134.127     180.000      45.873      15.000       3.058    A|234:N=CA=CB=CG (LYS)
    -105.553     -60.000      45.553      15.000       3.037    A|41:CA=CB=CG=CD2 (LEU)
     105.487      60.000     -45.487      15.000      -3.032    A|209:CA=CB=CG=CD (GLU)
     105.157      60.000     -45.157      15.000      -3.010    B|209:CA=CB=CG=CD (GLU)
    -105.053     -60.000      45.053      15.000       3.004    A|230:N=CA=CB=CG (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.133       0.020       6.660    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.071       0.020       3.567    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.070       0.020       3.489    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.066       0.020       3.304    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.064       0.020       3.196    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.061       0.020       3.030    B|88:C=B|88:CA=B|88:O=B|89:N=B|89:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.268       3.440       1.172       0.200       5.862    A|90:O=CG (PRO)
       2.832       3.880       1.048       0.200       5.238    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.911       3.860       0.949       0.200       4.746    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.502       3.440       0.938       0.200       4.692    B|222:O(PHE)=B|223:CB(MET)
       2.536       3.470       0.934       0.200       4.670    B|218:O(GLU)=B|219:CB(THR)
       2.349       3.270       0.921       0.200       4.607    A|185:C(THR)=A|186:O(HIS)
       2.133       3.040       0.907       0.200       4.534    B|219:O(THR)=B|222:O(PHE)
       2.957       3.840       0.883       0.200       4.415    B|89:CG(GLU)=B|90:CD(PRO)
       2.790       3.670       0.880       0.200       4.401    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.510       3.370       0.860       0.200       4.301    A|90:C=CG (PRO)
       2.665       3.520       0.855       0.200       4.276    B|184:CG=NH1 (ARG)
       3.042       3.880       0.838       0.200       4.189    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.735       3.570       0.835       0.200       4.174    B|18:CA(VAL)=B|19:CD(PRO)
       3.034       3.860       0.826       0.200       4.132    A|201:CG(LYS)=A|220:CE(MET)
       2.215       3.040       0.825       0.200       4.124    A|216:O(PRO)=A|217:O(GLU)
       2.220       3.040       0.820       0.200       4.102    A|86:O(ASP)=A|89:O(GLU)
       3.061       3.870       0.809       0.200       4.043    B|215:CB(LEU)=B|216:CA(PRO)
       3.035       3.840       0.805       0.200       4.025    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.251       3.040       0.789       0.200       3.944    B|185:O(THR)=B|186:O(HIS)
       2.676       3.460       0.784       0.200       3.920    B|185:O=CG2 (THR)
       3.060       3.840       0.780       0.200       3.902    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.266       3.040       0.774       0.200       3.868    B|214:O(SER)=B|215:O(LEU)
       2.669       3.440       0.771       0.200       3.854    A|93:O(LEU)=A|94:CB(GLU)
       2.508       3.270       0.762       0.200       3.812    A|90:O(PRO)=A|91:C(SER)
       2.165       2.920       0.755       0.200       3.774    A|186:N=O (HIS)
       2.923       3.670       0.747       0.200       3.737    B|215:CB(LEU)=B|216:C(PRO)
       2.778       3.520       0.742       0.200       3.711    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.802       3.540       0.738       0.200       3.688    A|204:CG2(ILE)=A|205:N(GLN)
       2.857       3.590       0.733       0.200       3.667    B|111:CA=CD1 (LEU)
       2.859       3.590       0.731       0.200       3.653    A|111:CA=CD1 (LEU)
       2.811       3.540       0.729       0.200       3.647    B|122:CB=CE (LYS)
       2.883       3.600       0.717       0.200       3.586    A|89:CA(GLU)=A|90:CA(PRO)
       2.809       3.520       0.711       0.200       3.556    B|9:N(ARG)=B|10:CD(PRO)
       2.559       3.270       0.711       0.200       3.554    A|86:O(ASP)=A|87:C(PRO)
       3.142       3.840       0.698       0.200       3.492    B|86:CB(ASP)=B|90:CD(PRO)
       3.182       3.880       0.698       0.200       3.488    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.163       3.860       0.697       0.200       3.486    A|215:CD2(LEU)=A|220:CG(MET)
       2.494       3.190       0.696       0.200       3.478    A|186:O(HIS)=A|187:CD(PRO)
       2.504       3.190       0.686       0.200       3.431    A|90:O=CB (PRO)
       2.594       3.270       0.676       0.200       3.382    A|217:O(GLU)=A|218:C(GLU)
       2.846       3.520       0.674       0.200       3.371    A|9:N(ARG)=A|10:CD(PRO)
       2.877       3.540       0.663       0.200       3.317    B|204:CG2(ILE)=B|205:N(GLN)
       2.731       3.390       0.659       0.200       3.294    B|57:C=CG2 (ILE)
       2.935       3.590       0.655       0.200       3.276    A|289:CA=CD1 (LEU)
       2.789       3.440       0.651       0.200       3.254    A|23:O(TYR)=A|85:CB(ASN)
       2.870       3.520       0.650       0.200       3.252    A|187:CD(PRO)=A|188:N(VAL)
       2.921       3.570       0.649       0.200       3.243    A|37:CA(ARG)=A|38:CD(PRO)
       2.622       3.270       0.648       0.200       3.242    A|216:C(PRO)=A|217:O(GLU)
       2.942       3.590       0.648       0.200       3.242    B|289:CA=CD1 (LEU)
       3.215       3.860       0.645       0.200       3.224    A|187:CD(PRO)=A|188:CG2(VAL)
       2.953       3.590       0.637       0.200       3.184    A|215:CA=CD2 (LEU)
       2.935       3.570       0.635       0.200       3.177    A|86:CA(ASP)=A|87:CD(PRO)
       2.936       3.570       0.634       0.200       3.168    B|37:CA(ARG)=B|38:CD(PRO)
       2.889       3.520       0.631       0.200       3.157    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       3.240       3.870       0.630       0.200       3.148    B|186:CB(HIS)=B|187:CA(PRO)
       2.745       3.370       0.625       0.200       3.127    A|90:C=CD (PRO)
       2.599       3.220       0.621       0.200       3.106    B|89:O(GLU)=B|90:CA(PRO)
       2.952       3.570       0.618       0.200       3.090    B|9:CA(ARG)=B|10:CD(PRO)
       2.973       3.590       0.617       0.200       3.086    B|31:CA=CD2 (LEU)
       2.974       3.590       0.616       0.200       3.082    B|12:CA=CD2 (LEU)
       3.224       3.840       0.616       0.200       3.080    B|19:CG(PRO)=B|170:CA(GLY)
       2.826       3.440       0.614       0.200       3.072    A|214:O(SER)=A|216:CD(PRO)
       2.977       3.590       0.613       0.200       3.067    A|247:CA=CD2 (LEU)
       2.430       3.040       0.610       0.200       3.049    A|90:O(PRO)=A|91:O(SER)
       2.852       3.460       0.608       0.200       3.042    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.986       3.590       0.604       0.200       3.018    B|104:CA=CD1 (LEU)
       2.938       3.540       0.602       0.200       3.009    A|230:CB=CE (LYS)
 

  Have      0 atom centres with inverted chirality and 
           10 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.00                B|178:O (GLU)        
             5.30                B|207:O (ILE)        
             5.09                B|207:C (ILE)        
             4.75                A|183:CB (SER)       
             4.72                A|183:OG (SER)       
             4.62                B|207:CD1 (ILE)      
             4.41                A|156:N (ASP)        
             4.36                B|178:CB (GLU)       
             4.33                B|156:N (ASP)        
             4.16                B|207:CG1 (ILE)      
             4.04                B|207:CA (ILE)       
             3.80                A|7:O (THR)          
             3.65                A|183:CA (SER)       
             3.50                A|283:NZ (LYS)       
             3.45                B|283:NZ (LYS)       
             3.40                B|178:C (GLU)        
             3.27                A|7:C (THR)          
             3.26                B|207:CB (ILE)       
             3.15                A|183:C (SER)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.25                B|35:CG (GLN)        
            98.25                A|35:CG (GLN)        
            94.71                A|154:CG2 (THR)      
            94.71                B|154:CG2 (THR)      
            90.68                B|234:CG (LYS)       
            90.68                A|234:CG (LYS)       
            89.87                A|177:NE2 (GLN)      
            89.87                B|177:NE2 (GLN)      
            89.82                A|35:OE1 (GLN)       
            89.82                B|35:OE1 (GLN)       
            88.61                B|177:OE1 (GLN)      
            88.61                A|177:OE1 (GLN)      
            87.22                A|22:CG (LYS)        
            87.22                B|22:CG (LYS)        
            87.20                A|104:CD1 (LEU)      
            87.20                B|104:CD1 (LEU)      
            86.46                A|104:CD2 (LEU)      
            86.46                B|104:CD2 (LEU)      
            85.95                A|260:CG (MET)       
            85.95                B|260:CG (MET)       
            85.38                B|154:OG1 (THR)      
            85.38                A|154:OG1 (THR)      
            83.27                B|26:OE2 (GLU)       
            83.27                A|26:OE2 (GLU)       
            83.04                A|234:CD (LYS)       
            83.04                B|234:CD (LYS)       
            80.52                B|22:CE (LYS)        
            80.52                A|22:CE (LYS)        
            79.36                B|181:OE1 (GLU)      
            79.36                A|181:OE1 (GLU)      
            78.01                A|26:OE1 (GLU)       
            78.01                B|26:OE1 (GLU)       
            77.93                A|260:CE (MET)       
            77.93                B|260:CE (MET)       
            71.73                B|178:OE2 (GLU)      
            70.76                B|35:NE2 (GLN)       
            70.76                A|35:NE2 (GLN)       
            68.44                B|178:CD (GLU)       
            65.35                A|181:CD (GLU)       
            65.35                B|181:CD (GLU)       
            63.02                A|183:O (SER)        
            62.91                B|234:CE (LYS)       
            62.91                A|234:CE (LYS)       
            62.85                B|178:OE1 (GLU)      
            61.08                A|63:NE2 (GLN)       
            61.08                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.062
        17.0     A|186:C(HIS)        
        16.8     A|90:CG(PRO)        
        16.5     A|90:O(PRO)         
        15.8     A|186:O(HIS)        
        14.3     A|187:CD(PRO)       
        13.2     A|186:CA(HIS)       
        12.6     A|187:N(PRO)        
        12.4     A|217:O(GLU)        
        12.0     B|222:O(PHE)        
        11.6     A|90:C(PRO)         
        11.6     A|187:CA(PRO)       
        10.7     A|186:N(HIS)        
        10.0     B|90:CD(PRO)        
         9.6     A|185:C(THR)        
         9.6     A|86:O(ASP)         
         9.2     A|38:CB(PRO)        
         9.1     B|187:CA(PRO)       
         9.1     B|215:CB(LEU)       
         8.9     A|215:CD2(LEU)      
         8.9     B|9:CA(ARG)         
         8.8     A|89:CG(GLU)        
         8.3     A|247:CD2(LEU)      
         8.2     A|86:N(ASP)         
         8.1     B|155:C(TRP)        
         7.9     B|185:O(THR)        
         7.9     B|218:O(GLU)        
         7.9     A|90:CA(PRO)        
         7.7     A|90:CD(PRO)        
         7.3     B|215:C(LEU)        
         7.2     A|86:CA(ASP)        
         7.2     A|87:CB(PRO)        
         7.2     B|243:CG1(VAL)      
         7.1     A|187:C(PRO)        
         7.1     B|89:CA(GLU)        
         7.1     B|122:N(LYS)        
         7.0     B|218:N(GLU)        
         7.0     B|215:CA(LEU)       
         7.0     A|87:C(PRO)         
         6.9     B|90:CA(PRO)        
         6.9     B|9:CG(ARG)         
         6.8     A|205:CA(GLN)       
         6.8     B|93:O(LEU)         
         6.7     A|205:N(GLN)        
         6.6     A|216:O(PRO)        
         6.6     B|10:C(PRO)         
         6.6     B|86:CA(ASP)        
         6.6     A|204:C(ILE)        
         6.5     A|204:O(ILE)        
         6.4     B|186:CA(HIS)       
         6.4     B|219:CB(THR)       
         6.4     A|89:CA(GLU)        
         6.4     B|219:O(THR)        
         6.4     B|205:N(GLN)        
         6.4     B|186:O(HIS)        
         6.3     B|122:CA(LYS)       
         6.3     A|10:CD(PRO)        
         6.3     A|90:CB(PRO)        
         6.3     B|223:CB(MET)       
         6.2     B|204:C(ILE)        
         6.2     A|89:O(GLU)         
         6.1     A|93:O(LEU)         
         6.1     A|216:C(PRO)        
         6.0     B|214:O(SER)        
         6.0     B|186:C(HIS)        
         6.0     A|91:O(SER)         
         6.0     A|109:CA(LEU)       
         5.9     B|89:CG(GLU)        
         5.8     A|58:CD2(LEU)       
         5.8     A|204:CG2(ILE)      
         5.8     B|184:CG(ARG)       
         5.8     B|247:CD1(LEU)      
         5.8     B|10:CD(PRO)        
         5.8     B|222:C(PHE)        
         5.8     A|85:C(ASN)         
         5.7     A|242:C(THR)        
         5.7     A|188:N(VAL)        
         5.7     A|218:C(GLU)        
         5.7     B|216:CA(PRO)       
         5.7     A|57:CG2(ILE)       
         5.6     B|87:CA(PRO)        
         5.6     B|18:CA(VAL)        
         5.6     A|91:C(SER)         
         5.5     B|215:O(LEU)        
         5.5     B|187:N(PRO)        
         5.5     A|9:CA(ARG)         
         5.4     B|204:O(ILE)        
         5.3     B|218:C(GLU)        
         5.2     A|10:C(PRO)         
         5.2     A|215:CA(LEU)       
         5.1     A|94:CB(GLU)        
         5.1     B|104:CD1(LEU)      
         5.1     B|57:CG2(ILE)       
         5.1     B|218:CA(GLU)       
         5.1     A|87:O(PRO)         
         5.0     A|87:CA(PRO)        
         5.0     B|122:CB(LYS)       
         5.0     A|219:N(THR)        
         5.0     B|185:C(THR)        
         5.0     B|9:CB(ARG)         
         5.0     B|188:CA(VAL)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
