 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0108       0.550      2853.40       0.605
     ANGL bond angles (degs)        6406       2.000        1.36       0.852      9294.03       1.451
     TORS split-harmonic tors       1049       0.000       23.36       1.493         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.36                  3212.84       3.063
     TRIG.onal planes (angs)         110       2.000      0.0091       0.457        46.04       0.419
     PLAN general plane (angs)       666       5.000      0.0183       0.916      2796.70       4.199
     BCORrelations (angs*2)         4718      20.000       1.557       0.266      6658.76       1.411
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5200       4.000                             35380.57
     CHIRAL (gelly semiharmon)       584       5.000                                29.08
     SIM similarity restraint for NCS and/or TARGET                               6760.67
     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                           3.45 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    91.37 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.4 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         1 idealD contacts. Worst     5.2 sigs     2.83 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0108         1.363  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.440       1.336      -0.104       0.023      -4.511    A|185:C(THR)=A|186:N(HIS)
       1.405       1.468       0.063       0.017       3.704    B|90:N=CA (PRO)
       1.648       1.495      -0.153       0.050      -3.070    B|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.365     111.000      19.635       2.700       7.272    A|186:N=CA=C (HIS)
      93.516     111.000      17.484       2.700       6.475    B|218:N=CA=C (GLU)
      99.804     113.400      13.596       2.200       6.180    B|9:CA=CB=CG (ARG)
     135.516     121.700     -13.816       2.500      -5.527    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      96.246     111.000      14.754       2.700       5.465    A|86:N=CA=C (ASP)
     132.218     117.100     -15.118       2.800      -5.399    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.634     111.000     -13.634       2.700      -5.050    B|122:N=CA=C (LYS)
     119.558     110.600      -8.958       1.800      -4.976    B|89:N=CA=CB (GLU)
     134.026     121.700     -12.326       2.500      -4.930    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.524     112.100      12.576       2.600       4.837    A|90:N=CA=C (PRO)
     133.786     121.700     -12.086       2.500      -4.835    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     138.511     127.000     -11.511       2.400      -4.796    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.154     111.000      12.846       2.700       4.758    B|222:N=CA=C (PHE)
     133.510     121.700     -11.810       2.500      -4.724    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.640     111.000     -12.640       2.700      -4.682    B|86:N=CA=C (ASP)
      99.109     111.000      11.891       2.700       4.404    B|155:N=CA=C (TRP)
     129.349     117.100     -12.249       2.800      -4.375    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     132.481     121.700     -10.781       2.500      -4.312    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     123.390     110.500     -12.890       3.000      -4.297    B|104:CD1=CG=CD2 (LEU)
     122.809     112.100     -10.709       2.600      -4.119    A|87:N=CA=C (PRO)
     131.829     121.700     -10.129       2.500      -4.052    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     103.553     110.600       7.047       1.800       3.915    B|205:N=CA=CB (GLN)
     117.637     110.600      -7.037       1.800      -3.910    A|9:N=CA=CB (ARG)
     103.589     110.600       7.011       1.800       3.895    A|205:N=CA=CB (GLN)
     101.999     112.100      10.101       2.600       3.885    A|216:N=CA=C (PRO)
     121.378     111.000     -10.378       2.700      -3.844    A|147:N=CA=C (LYS)
     131.309     121.700      -9.609       2.500      -3.844    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.105     121.700      -9.405       2.500      -3.762    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.983     121.700      -9.283       2.500      -3.713    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.813     111.000      -9.813       2.700      -3.634    B|147:N=CA=C (LYS)
     104.064     110.600       6.536       1.800       3.631    B|94:N=CA=CB (GLU)
     130.662     121.700      -8.962       2.500      -3.585    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     114.319     121.100       6.781       1.900       3.569    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.525     121.700      -8.825       2.500      -3.530    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     130.505     121.700      -8.805       2.500      -3.522    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     130.494     121.700      -8.794       2.500      -3.518    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     106.599     111.500       4.901       1.400       3.500    A|187:CA=N=CD (PRO)
     123.329     115.300      -8.029       2.300      -3.491    B|215:CA=CB=CG (LEU)
     130.365     121.700      -8.665       2.500      -3.466    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     129.562     122.300      -7.262       2.100      -3.458    B|87:C(PRO)=B|88:N(GLY)=B|88:CA(GLY)
     126.779     117.100      -9.679       2.800      -3.457    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     106.953     111.700       4.747       1.400       3.391    B|90:CA=N=CD (PRO)
     116.639     110.200      -6.439       1.900      -3.389    B|215:CB=CA=C (LEU)
     130.155     121.700      -8.455       2.500      -3.382    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     126.563     117.100      -9.463       2.800      -3.380    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     113.208     120.600       7.392       2.200       3.360    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     113.083     120.100       7.017       2.100       3.341    A|186:CA=C=O (HIS)
     102.030     111.000       8.970       2.700       3.322    B|185:N=CA=C (THR)
     120.636     113.400      -7.236       2.200      -3.289    A|234:CA=CB=CG (LYS)
     129.908     121.700      -8.208       2.500      -3.283    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     114.870     121.100       6.230       1.900       3.279    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     103.870     110.400       6.530       2.000       3.265    A|89:CB=CA=C (GLU)
     122.918     114.200      -8.718       2.700      -3.229    A|89:CB=CG=CD (GLU)
     116.807     110.400      -6.407       2.000      -3.204    B|217:CB=CA=C (GLU)
     129.663     121.700      -7.963       2.500      -3.185    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.401     111.000      -5.401       1.700      -3.177    B|104:CB=CG=CD1 (LEU)
     129.625     121.700      -7.925       2.500      -3.170    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     129.601     121.700      -7.901       2.500      -3.160    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.572     121.700      -7.872       2.500      -3.149    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     105.291     111.800       6.509       2.100       3.100    B|9:CG=CD=NE (ARG)
     129.405     121.700      -7.705       2.500      -3.082    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.146     110.300      -5.846       1.900      -3.077    A|154:N=CA=CB (THR)
     119.277     111.000      -8.277       2.700      -3.066    A|239:N=CA=C (ASN)
     123.931     117.200      -6.731       2.200      -3.060    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     119.146     111.000      -8.146       2.700      -3.017    B|9:N=CA=C (ARG)
     120.030     113.400      -6.630       2.200      -3.013    A|9:CA=CB=CG (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.724      90.000      85.276      20.000       4.264    B|81:CA=CB=CG=CD1 (PHE)
       7.097      90.000      82.903      20.000       4.145    A|81:CA=CB=CG=CD1 (PHE)
       9.684      90.000      80.316      20.000       4.016    B|53:CA=CB=CG=CD1 (TRP)
      10.449      90.000      79.551      20.000       3.978    A|53:CA=CB=CG=CD1 (TRP)
     119.545      60.000     -59.545      15.000      -3.970    B|217:N=CA=CB=CG (GLU)
     120.520     180.000      59.480      15.000       3.965    A|289:CA=CB=CG=CD2 (LEU)
    -119.219     -60.000      59.219      15.000       3.948    B|184:CB=CG=CD=NE (ARG)
     120.993     180.000      59.007      15.000       3.934    B|289:CA=CB=CG=CD2 (LEU)
      13.629      90.000      76.371      20.000       3.819    A|139:CA=CB=CG=CD1 (TYR)
    -117.234     -60.000      57.234      15.000       3.816    A|223:N=CA=CB=CG (MET)
       3.205      60.000      56.795      15.000       3.786    B|215:N=CA=CB=CG (LEU)
     123.213     180.000      56.787      15.000       3.786    B|57:N=CA=CB=CG2 (ILE)
      14.301      90.000      75.699      20.000       3.785    B|139:CA=CB=CG=CD1 (TYR)
     116.558      60.000     -56.558      15.000      -3.771    B|154:N=CA=CB=CG2 (THR)
     124.362     180.000      55.638      15.000       3.709    B|220:CA=CB=CG=SD (MET)
    -124.583    -180.000     -55.417      15.000      -3.694    B|287:N=CA=CB=SG (CYS)
    -114.699     -60.000      54.699      15.000       3.647    A|220:N=CA=CB=CG (MET)
    -125.312    -180.000     -54.688      15.000      -3.646    A|287:N=CA=CB=SG (CYS)
    -114.531     -60.000      54.531      15.000       3.635    A|181:N=CA=CB=CG (GLU)
    -125.939    -180.000     -54.061      15.000      -3.604    A|106:CA=CB=CG=CD (LYS)
     113.726      60.000     -53.726      15.000      -3.582    B|260:CA=CB=CG=SD (MET)
     126.608     180.000      53.392      15.000       3.559    A|111:CA=CB=CG=CD2 (LEU)
     126.725     180.000      53.275      15.000       3.552    B|217:CA=CB=CG=CD (GLU)
    -113.126     -60.000      53.126      15.000       3.542    A|93:CA=CB=CG=CD2 (LEU)
     126.910     180.000      53.090      15.000       3.539    B|111:CA=CB=CG=CD2 (LEU)
    -127.243    -180.000     -52.757      15.000      -3.517    A|289:N=CA=CB=CG (LEU)
    -127.930    -180.000     -52.070      15.000      -3.471    B|289:N=CA=CB=CG (LEU)
     111.467      60.000     -51.467      15.000      -3.431    A|204:CA=CB=CG1=CD1 (ILE)
    -128.884    -180.000     -51.116      15.000      -3.408    B|242:N=CA=CB=CG2 (THR)
    -110.447     -60.000      50.447      15.000       3.363    A|184:CB=CG=CD=NE (ARG)
    -130.256    -180.000     -49.744      15.000      -3.316    A|60:N=CA=CB=CG (MET)
    -109.514     -60.000      49.514      15.000       3.301    A|206:CB=CG=CD=CE (LYS)
    -130.645    -180.000     -49.355      15.000      -3.290    B|60:N=CA=CB=CG (MET)
    -130.658    -180.000     -49.342      15.000      -3.289    A|58:CA=CB=CG=CD2 (LEU)
    -130.659    -180.000     -49.341      15.000      -3.289    A|182:CA=CB=CG=CD2 (LEU)
    -130.745    -180.000     -49.255      15.000      -3.284    B|9:N=CA=CB=CG (ARG)
    -109.069     -60.000      49.069      15.000       3.271    B|12:N=CA=CB=CG (LEU)
    -155.150     -90.000      65.150      20.000       3.257    A|186:CA=CB=CG=ND1 (HIS)
      11.614      60.000      48.386      15.000       3.226    A|230:CB=CG=CD=CE (LYS)
    -108.383     -60.000      48.383      15.000       3.226    B|206:CB=CG=CD=CE (LYS)
    -108.306     -60.000      48.306      15.000       3.220    B|181:N=CA=CB=CG (GLU)
     131.736     180.000      48.264      15.000       3.218    B|104:CA=CB=CG=CD2 (LEU)
    -131.912    -180.000     -48.088      15.000      -3.206    A|275:CA=CB=CG=CD (ARG)
    -107.791     -60.000      47.791      15.000       3.186    B|31:N=CA=CB=CG (LEU)
    -132.226    -180.000     -47.774      15.000      -3.185    B|182:CA=CB=CG=CD2 (LEU)
     132.449     180.000      47.551      15.000       3.170    A|94:CA=CB=CG=CD (GLU)
    -132.594    -180.000     -47.406      15.000      -3.160    B|275:CA=CB=CG=CD (ARG)
    -133.273    -180.000     -46.727      15.000      -3.115    B|22:CG=CD=CE=NZ (LYS)
     106.617      60.000     -46.617      15.000      -3.108    A|234:CG=CD=CE=NZ (LYS)
     133.535     180.000      46.465      15.000       3.098    B|94:CA=CB=CG=CD (GLU)
    -106.453     -60.000      46.453      15.000       3.097    B|41:CA=CB=CG=CD2 (LEU)
    -106.348     -60.000      46.348      15.000       3.090    B|181:CA=CB=CG=CD (GLU)
    -106.072     -60.000      46.072      15.000       3.071    B|209:N=CA=CB=CG (GLU)
    -106.061     -60.000      46.061      15.000       3.071    A|209:N=CA=CB=CG (GLU)
     134.318     180.000      45.682      15.000       3.045    A|122:CA=CB=CG=CD (LYS)
    -105.672     -60.000      45.672      15.000       3.045    A|41:CA=CB=CG=CD2 (LEU)
    -134.398    -180.000     -45.602      15.000      -3.040    A|37:CB=CG=CD=NE (ARG)
    -105.387     -60.000      45.387      15.000       3.026    A|230:N=CA=CB=CG (LYS)
    -134.651    -180.000     -45.349      15.000      -3.023    A|12:N=CA=CB=CG (LEU)
    -134.750    -180.000     -45.250      15.000      -3.017    B|37:CB=CG=CD=NE (ARG)
     134.915     180.000      45.085      15.000       3.006    A|234:N=CA=CB=CG (LYS)
     105.079      60.000     -45.079      15.000      -3.005    A|209:CA=CB=CG=CD (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.128       0.020       6.421    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.070       0.020       3.478    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.066       0.020       3.279    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.062       0.020       3.117    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.061       0.020       3.032    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
       2.833       3.880       1.047       0.200       5.233    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.898       3.860       0.962       0.200       4.812    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.482       3.440       0.958       0.200       4.790    A|90:O=CG (PRO)
       2.335       3.270       0.935       0.200       4.677    A|185:C(THR)=A|186:O(HIS)
       2.510       3.440       0.930       0.200       4.648    B|222:O(PHE)=B|223:CB(MET)
       2.568       3.470       0.902       0.200       4.508    B|218:O(GLU)=B|219:CB(THR)
       2.169       3.040       0.871       0.200       4.357    B|219:O(THR)=B|222:O(PHE)
       2.652       3.520       0.868       0.200       4.340    B|184:CG=NH1 (ARG)
       3.004       3.870       0.866       0.200       4.331    B|215:CB(LEU)=B|216:CA(PRO)
       2.978       3.840       0.862       0.200       4.310    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.983       3.840       0.857       0.200       4.286    B|89:CG(GLU)=B|90:CD(PRO)
       2.605       3.460       0.855       0.200       4.276    B|185:O=CG2 (THR)
       2.214       3.040       0.826       0.200       4.130    A|216:O(PRO)=A|217:O(GLU)
       3.068       3.880       0.812       0.200       4.062    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.461       3.270       0.809       0.200       4.044    A|90:O(PRO)=A|91:C(SER)
       2.771       3.570       0.799       0.200       3.994    B|18:CA(VAL)=B|19:CD(PRO)
       2.880       3.670       0.790       0.200       3.950    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       3.075       3.860       0.785       0.200       3.926    A|201:CG(LYS)=A|220:CE(MET)
       2.671       3.440       0.769       0.200       3.845    A|93:O(LEU)=A|94:CB(GLU)
       2.903       3.670       0.767       0.200       3.837    B|215:CB(LEU)=B|216:C(PRO)
       2.276       3.040       0.764       0.200       3.822    A|86:O(ASP)=A|89:O(GLU)
       2.287       3.040       0.753       0.200       3.765    B|185:O(THR)=B|186:O(HIS)
       2.179       2.920       0.741       0.200       3.706    A|186:N=O (HIS)
       2.451       3.190       0.739       0.200       3.695    A|186:O(HIS)=A|187:CD(PRO)
       2.853       3.590       0.737       0.200       3.685    A|111:CA=CD1 (LEU)
       2.855       3.590       0.735       0.200       3.673    B|111:CA=CD1 (LEU)
       2.806       3.540       0.734       0.200       3.668    B|122:CB=CE (LYS)
       3.142       3.860       0.718       0.200       3.591    A|215:CD2(LEU)=A|220:CG(MET)
       2.671       3.370       0.699       0.200       3.496    A|90:C=CG (PRO)
       3.187       3.880       0.693       0.200       3.464    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.153       3.840       0.687       0.200       3.437    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.595       3.270       0.675       0.200       3.374    A|217:O(GLU)=A|218:C(GLU)
       2.366       3.040       0.674       0.200       3.369    B|214:O(SER)=B|215:O(LEU)
       2.598       3.270       0.672       0.200       3.361    A|216:C(PRO)=A|217:O(GLU)
       3.199       3.870       0.671       0.200       3.357    B|186:CB(HIS)=B|187:CA(PRO)
       2.935       3.600       0.665       0.200       3.327    A|89:CA(GLU)=A|90:CA(PRO)
       2.930       3.590       0.660       0.200       3.300    A|289:CA=CD1 (LEU)
       2.733       3.390       0.657       0.200       3.287    B|57:C=CG2 (ILE)
       2.938       3.590       0.652       0.200       3.262    B|289:CA=CD1 (LEU)
       2.788       3.440       0.652       0.200       3.260    A|23:O(TYR)=A|85:CB(ASN)
       2.889       3.540       0.651       0.200       3.254    A|204:CG2(ILE)=A|205:N(GLN)
       2.870       3.520       0.650       0.200       3.251    B|9:N(ARG)=B|10:CD(PRO)
       2.940       3.590       0.650       0.200       3.250    A|247:CA=CD2 (LEU)
       2.870       3.520       0.650       0.200       3.250    A|9:N(ARG)=A|10:CD(PRO)
       2.400       3.040       0.640       0.200       3.201    A|90:O(PRO)=A|91:O(SER)
       3.204       3.840       0.636       0.200       3.180    B|86:CB(ASP)=B|90:CD(PRO)
       2.638       3.270       0.632       0.200       3.162    A|86:O(ASP)=A|87:C(PRO)
       2.961       3.590       0.629       0.200       3.144    B|31:CA=CD2 (LEU)
       2.562       3.190       0.628       0.200       3.139    A|90:O=CB (PRO)
       2.943       3.570       0.627       0.200       3.134    A|37:CA(ARG)=A|38:CD(PRO)
       3.203       3.820       0.617       0.200       3.086    A|215:CD2(LEU)=A|220:SD(MET)
       2.955       3.570       0.615       0.200       3.074    B|37:CA(ARG)=B|38:CD(PRO)
       2.977       3.590       0.613       0.200       3.066    B|12:CA=CD2 (LEU)
       2.758       3.370       0.612       0.200       3.058    A|90:C=CD (PRO)
       2.858       3.460       0.602       0.200       3.011    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.988       3.590       0.602       0.200       3.010    A|215:CA=CD2 (LEU)
       2.968       3.570       0.602       0.200       3.009    A|109:CA(LEU)=A|110:CD(PRO)
       2.219       2.820       0.601       0.200       3.006    A|217:O(GLU)=A|219:N(THR)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             5.81                B|178:O (GLU)        
             5.32                B|207:O (ILE)        
             4.94                B|207:C (ILE)        
             4.76                A|183:CB (SER)       
             4.67                A|183:OG (SER)       
             4.66                B|207:CD1 (ILE)      
             4.47                A|156:N (ASP)        
             4.39                B|156:N (ASP)        
             4.32                B|178:CB (GLU)       
             4.30                A|7:O (THR)          
             4.27                B|207:CG1 (ILE)      
             3.90                B|207:CA (ILE)       
             3.88                B|283:NZ (LYS)       
             3.85                A|183:CA (SER)       
             3.83                A|283:NZ (LYS)       
             3.46                B|178:C (GLU)        
             3.31                A|7:C (THR)          
             3.12                B|207:CB (ILE)       
             3.04                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
            98.06                B|35:CG (GLN)        
            98.06                A|35:CG (GLN)        
            94.75                A|154:CG2 (THR)      
            94.75                B|154:CG2 (THR)      
            90.98                A|234:CG (LYS)       
            90.98                B|234:CG (LYS)       
            89.92                B|35:OE1 (GLN)       
            89.92                A|35:OE1 (GLN)       
            89.53                B|177:NE2 (GLN)      
            89.53                A|177:NE2 (GLN)      
            88.35                A|177:OE1 (GLN)      
            88.35                B|177:OE1 (GLN)      
            87.55                A|104:CD1 (LEU)      
            87.55                B|104:CD1 (LEU)      
            86.88                B|22:CG (LYS)        
            86.88                A|22:CG (LYS)        
            86.36                A|104:CD2 (LEU)      
            86.36                B|104:CD2 (LEU)      
            86.02                B|260:CG (MET)       
            86.02                A|260:CG (MET)       
            85.35                A|154:OG1 (THR)      
            85.35                B|154:OG1 (THR)      
            83.47                B|26:OE2 (GLU)       
            83.47                A|26:OE2 (GLU)       
            83.22                B|234:CD (LYS)       
            83.22                A|234:CD (LYS)       
            78.98                B|181:OE1 (GLU)      
            78.98                A|181:OE1 (GLU)      
            78.85                B|22:CE (LYS)        
            78.85                A|22:CE (LYS)        
            78.24                B|26:OE1 (GLU)       
            78.24                A|26:OE1 (GLU)       
            78.01                B|260:CE (MET)       
            78.01                A|260:CE (MET)       
            71.59                B|178:OE2 (GLU)      
            70.69                B|35:NE2 (GLN)       
            70.69                A|35:NE2 (GLN)       
            68.49                B|178:CD (GLU)       
            62.90                B|178:OE1 (GLU)      
            62.63                A|183:O (SER)        
            62.17                A|234:CE (LYS)       
            62.17                B|234:CE (LYS)       
            61.90                B|181:CD (GLU)       
            61.90                A|181:CD (GLU)       
            60.28                B|63:NE2 (GLN)       
            60.28                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.057
        16.4     A|186:C(HIS)        
        15.8     A|186:O(HIS)        
        14.0     A|90:O(PRO)         
        13.7     A|187:CD(PRO)       
        13.4     A|90:CG(PRO)        
        12.7     A|186:CA(HIS)       
        12.6     A|217:O(GLU)        
        12.4     A|187:N(PRO)        
        11.5     B|222:O(PHE)        
        11.0     A|187:CA(PRO)       
        10.8     A|186:N(HIS)        
        10.3     A|185:C(THR)        
         9.9     B|90:CD(PRO)        
         9.7     A|90:C(PRO)         
         9.6     B|215:CB(LEU)       
         9.1     A|89:CG(GLU)        
         8.9     A|215:CD2(LEU)      
         8.6     A|86:N(ASP)         
         8.4     A|247:CD2(LEU)      
         8.3     B|185:O(THR)        
         8.2     B|155:C(TRP)        
         8.1     B|9:CA(ARG)         
         8.0     B|187:CA(PRO)       
         8.0     A|86:O(ASP)         
         8.0     A|87:CB(PRO)        
         7.7     A|86:CA(ASP)        
         7.4     B|218:O(GLU)        
         7.3     B|215:CA(LEU)       
         7.1     B|243:CG1(VAL)      
         7.1     B|90:CA(PRO)        
         7.0     A|90:CD(PRO)        
         6.8     B|218:N(GLU)        
         6.8     B|86:CA(ASP)        
         6.8     A|187:C(PRO)        
         6.7     A|216:O(PRO)        
         6.7     B|89:CA(GLU)        
         6.6     B|122:N(LYS)        
         6.6     A|38:CB(PRO)        
         6.3     A|90:CA(PRO)        
         6.3     B|186:CA(HIS)       
         6.3     B|10:C(PRO)         
         6.2     A|204:C(ILE)        
         6.2     B|223:CB(MET)       
         6.2     A|91:O(SER)         
         6.2     A|91:C(SER)         
         6.2     B|215:C(LEU)        
         6.1     A|216:C(PRO)        
         6.1     B|216:CA(PRO)       
         6.1     A|109:CA(LEU)       
         6.1     A|93:O(LEU)         
         6.1     A|87:C(PRO)         
         6.1     B|219:O(THR)        
         5.9     B|219:CB(THR)       
         5.9     B|184:CG(ARG)       
         5.9     B|93:O(LEU)         
         5.9     B|122:CA(LYS)       
         5.9     A|205:CA(GLN)       
         5.9     B|204:C(ILE)        
         5.9     A|89:CA(GLU)        
         5.8     A|204:O(ILE)        
         5.8     B|186:O(HIS)        
         5.8     A|85:C(ASN)         
         5.7     A|89:O(GLU)         
         5.7     B|247:CD1(LEU)      
         5.7     A|58:CD2(LEU)       
         5.6     A|9:CA(ARG)         
         5.6     A|10:CD(PRO)        
         5.5     A|218:C(GLU)        
         5.5     B|222:C(PHE)        
         5.4     A|205:N(GLN)        
         5.3     B|185:C(THR)        
         5.3     B|205:N(GLN)        
         5.3     A|57:CG2(ILE)       
         5.1     B|104:CD1(LEU)      
         5.1     A|10:CA(PRO)        
         5.1     B|218:C(GLU)        
         5.1     A|188:N(VAL)        
         5.1     A|94:CB(GLU)        
         5.1     B|122:CB(LYS)       
         5.1     B|87:CA(PRO)        
         5.1     A|204:CG2(ILE)      
         5.0     B|10:CA(PRO)        
         5.0     B|86:C(ASP)         
         5.0     B|10:CD(PRO)        
         5.0     B|18:CA(VAL)        
         5.0     B|218:CA(GLU)       
         5.0     B|86:N(ASP)         
         4.9     B|186:C(HIS)        
         4.9     A|84:C(VAL)         
         4.9     A|242:C(THR)        
         4.9     B|57:CG2(ILE)       
         4.9     B|90:N(PRO)         
         4.9     B|204:O(ILE)        
         4.8     B|89:CG(GLU)        
         4.8     A|219:N(THR)        
         4.8     A|10:C(PRO)         
         4.8     A|215:CA(LEU)       
         4.8     B|188:CA(VAL)       
         4.8     B|155:CA(TRP)       
         4.7     A|104:CD2(LEU)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
