 
 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       0.549      2839.27       0.602
     ANGL bond angles (degs)        6406       2.000        1.36       0.848      9214.51       1.438
     TORS split-harmonic tors       1049       0.000       23.35       1.492         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.35                  3209.83       3.060
     TRIG.onal planes (angs)         110       2.000      0.0093       0.463        47.13       0.428
     PLAN general plane (angs)       666       5.000      0.0182       0.912      2770.44       4.160
     BCORrelations (angs*2)         4718      20.000       1.559       0.266      6680.53       1.416
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5188       4.000                             35228.43
     CHIRAL (gelly semiharmon)       584       5.000                                28.09
     SIM similarity restraint for NCS and/or TARGET                               6750.43
     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                           3.44 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         7 bond angles.  Worst is     7.2 sigs    91.53 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     2.84 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0108         1.357  (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      -4.512    A|185:C(THR)=A|186:N(HIS)
       1.661       1.495      -0.166       0.050      -3.327    B|187:CB=CG (PRO)
       1.607       1.502      -0.105       0.033      -3.178    B|187:CG=CD (PRO)
       1.584       1.524      -0.060       0.020      -3.000    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.533     111.000      19.467       2.700       7.210    A|186:N=CA=C (HIS)
      93.544     111.000      17.456       2.700       6.465    B|218:N=CA=C (GLU)
     100.120     113.400      13.280       2.200       6.036    B|9:CA=CB=CG (ARG)
      95.826     111.000      15.174       2.700       5.620    A|86:N=CA=C (ASP)
     132.569     117.100     -15.469       2.800      -5.525    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     134.866     121.700     -13.166       2.500      -5.266    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     124.734     111.000     -13.734       2.700      -5.087    B|122:N=CA=C (LYS)
     133.981     121.700     -12.281       2.500      -4.912    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     133.967     121.700     -12.267       2.500      -4.907    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.638     112.100      12.462       2.600       4.793    A|90:N=CA=C (PRO)
      98.136     111.000      12.864       2.700       4.764    B|222:N=CA=C (PHE)
     133.504     121.700     -11.804       2.500      -4.721    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     118.853     110.600      -8.253       1.800      -4.585    B|89:N=CA=CB (GLU)
     123.333     111.000     -12.333       2.700      -4.568    B|86:N=CA=C (ASP)
     137.930     127.000     -10.930       2.400      -4.554    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.101     111.000      11.899       2.700       4.407    B|155:N=CA=C (TRP)
     123.457     110.500     -12.957       3.000      -4.319    B|104:CD1=CG=CD2 (LEU)
     123.210     112.100     -11.110       2.600      -4.273    A|87:N=CA=C (PRO)
     129.027     117.100     -11.927       2.800      -4.260    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     132.273     121.700     -10.573       2.500      -4.229    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     117.841     110.600      -7.241       1.800      -4.023    A|9:N=CA=CB (ARG)
     113.630     121.100       7.470       1.900       3.931    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.516     121.700      -9.816       2.500      -3.927    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     121.405     111.000     -10.405       2.700      -3.854    A|147:N=CA=C (LYS)
     102.189     112.100       9.911       2.600       3.812    A|216:N=CA=C (PRO)
     103.800     110.600       6.800       1.800       3.778    B|205:N=CA=CB (GLN)
     131.143     121.700      -9.443       2.500      -3.777    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.106     121.700      -9.406       2.500      -3.763    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.870     110.600       6.730       1.800       3.739    A|205:N=CA=CB (GLN)
     130.974     121.700      -9.274       2.500      -3.710    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.877     111.000      -9.877       2.700      -3.658    B|147:N=CA=C (LYS)
     129.812     122.300      -7.512       2.100      -3.577    B|87:C(PRO)=B|88:N(GLY)=B|88:CA(GLY)
     130.567     121.700      -8.867       2.500      -3.547    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.375     121.700      -8.675       2.500      -3.470    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     104.367     110.600       6.233       1.800       3.463    B|94:N=CA=CB (GLU)
     130.332     121.700      -8.632       2.500      -3.453    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     123.222     115.300      -7.922       2.300      -3.444    B|215:CA=CB=CG (LEU)
     130.297     121.700      -8.597       2.500      -3.439    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     126.691     117.100      -9.591       2.800      -3.425    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     130.094     121.700      -8.394       2.500      -3.358    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     130.068     121.700      -8.368       2.500      -3.347    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     126.467     117.100      -9.367       2.800      -3.345    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     117.086     110.400      -6.686       2.000      -3.343    B|217:CB=CA=C (GLU)
     123.111     114.200      -8.911       2.700      -3.300    A|89:CB=CG=CD (GLU)
     114.851     121.100       6.249       1.900       3.289    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.842     121.700      -8.142       2.500      -3.257    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     129.837     121.700      -8.137       2.500      -3.255    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     120.526     113.400      -7.126       2.200      -3.239    A|234:CA=CB=CG (LYS)
     116.877     110.400      -6.477       2.000      -3.238    B|89:CB=CA=C (GLU)
     129.776     121.700      -8.076       2.500      -3.230    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     106.984     111.500       4.516       1.400       3.225    A|187:CA=N=CD (PRO)
     103.952     110.400       6.448       2.000       3.224    A|89:CB=CA=C (GLU)
     113.352     120.100       6.748       2.100       3.213    A|186:CA=C=O (HIS)
     102.350     111.000       8.650       2.700       3.204    B|185:N=CA=C (THR)
      99.463     103.300       3.837       1.200       3.198    B|90:N=CA=CB (PRO)
     113.627     120.600       6.973       2.200       3.170    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     129.620     121.700      -7.920       2.500      -3.168    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.565     121.700      -7.865       2.500      -3.146    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.175     110.200      -5.975       1.900      -3.145    B|215:CB=CA=C (LEU)
     116.329     111.000      -5.329       1.700      -3.135    B|104:CB=CG=CD1 (LEU)
     120.237     113.400      -6.837       2.200      -3.108    A|9:CA=CB=CG (ARG)
     116.184     110.300      -5.884       1.900      -3.097    A|154:N=CA=CB (THR)
     119.285     111.000      -8.285       2.700      -3.068    A|239:N=CA=C (ASN)
     123.945     117.200      -6.745       2.200      -3.066    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     119.257     111.000      -8.257       2.700      -3.058    B|9:N=CA=C (ARG)
     129.324     121.700      -7.624       2.500      -3.050    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     113.698     120.100       6.402       2.100       3.048    B|86:CA=C=O (ASP)
     100.193     103.800       3.607       1.200       3.006    A|187:CG=CD=N (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.637      90.000      85.363      20.000       4.268    B|81:CA=CB=CG=CD1 (PHE)
       7.275      90.000      82.725      20.000       4.136    A|81:CA=CB=CG=CD1 (PHE)
       9.715      90.000      80.285      20.000       4.014    B|53:CA=CB=CG=CD1 (TRP)
     120.109     180.000      59.891      15.000       3.993    A|289:CA=CB=CG=CD2 (LEU)
     119.885      60.000     -59.885      15.000      -3.992    B|217:N=CA=CB=CG (GLU)
      10.460      90.000      79.540      20.000       3.977    A|53:CA=CB=CG=CD1 (TRP)
     120.428     180.000      59.572      15.000       3.971    B|289:CA=CB=CG=CD2 (LEU)
    -119.321     -60.000      59.321      15.000       3.955    B|184:CB=CG=CD=NE (ARG)
       2.301      60.000      57.699      15.000       3.847    B|215:N=CA=CB=CG (LEU)
      13.706      90.000      76.294      20.000       3.815    A|139:CA=CB=CG=CD1 (TYR)
      14.235      90.000      75.765      20.000       3.788    B|139:CA=CB=CG=CD1 (TYR)
     123.404     180.000      56.596      15.000       3.773    B|57:N=CA=CB=CG2 (ILE)
     116.318      60.000     -56.318      15.000      -3.755    B|154:N=CA=CB=CG2 (THR)
    -116.102     -60.000      56.102      15.000       3.740    A|223:N=CA=CB=CG (MET)
    -124.457    -180.000     -55.543      15.000      -3.703    B|287:N=CA=CB=SG (CYS)
     124.983     180.000      55.017      15.000       3.668    B|220:CA=CB=CG=SD (MET)
    -114.974     -60.000      54.974      15.000       3.665    A|220:N=CA=CB=CG (MET)
    -125.168    -180.000     -54.832      15.000      -3.655    A|287:N=CA=CB=SG (CYS)
    -114.121     -60.000      54.121      15.000       3.608    A|181:N=CA=CB=CG (GLU)
    -125.978    -180.000     -54.022      15.000      -3.601    A|106:CA=CB=CG=CD (LYS)
     126.646     180.000      53.354      15.000       3.557    A|111:CA=CB=CG=CD2 (LEU)
     126.661     180.000      53.339      15.000       3.556    B|217:CA=CB=CG=CD (GLU)
    -113.166     -60.000      53.166      15.000       3.544    A|93:CA=CB=CG=CD2 (LEU)
     126.890     180.000      53.110      15.000       3.541    B|111:CA=CB=CG=CD2 (LEU)
     113.094      60.000     -53.094      15.000      -3.540    B|260:CA=CB=CG=SD (MET)
    -127.138    -180.000     -52.862      15.000      -3.524    A|289:N=CA=CB=CG (LEU)
     112.375      60.000     -52.375      15.000      -3.492    A|204:CA=CB=CG1=CD1 (ILE)
    -127.833    -180.000     -52.167      15.000      -3.478    B|289:N=CA=CB=CG (LEU)
    -128.821    -180.000     -51.179      15.000      -3.412    B|242:N=CA=CB=CG2 (THR)
    -109.950     -60.000      49.950      15.000       3.330    A|184:CB=CG=CD=NE (ARG)
    -130.182    -180.000     -49.818      15.000      -3.321    A|60:N=CA=CB=CG (MET)
    -109.520     -60.000      49.520      15.000       3.301    A|206:CB=CG=CD=CE (LYS)
    -130.548    -180.000     -49.452      15.000      -3.297    B|60:N=CA=CB=CG (MET)
    -130.869    -180.000     -49.131      15.000      -3.275    A|182:CA=CB=CG=CD2 (LEU)
    -108.986     -60.000      48.986      15.000       3.266    B|12:N=CA=CB=CG (LEU)
    -155.092     -90.000      65.092      20.000       3.255    A|186:CA=CB=CG=ND1 (HIS)
     131.190     180.000      48.810      15.000       3.254    B|104:CA=CB=CG=CD2 (LEU)
    -108.461     -60.000      48.461      15.000       3.231    B|181:N=CA=CB=CG (GLU)
    -131.552    -180.000     -48.448      15.000      -3.230    A|58:CA=CB=CG=CD2 (LEU)
    -108.424     -60.000      48.424      15.000       3.228    B|206:CB=CG=CD=CE (LYS)
      11.630      60.000      48.370      15.000       3.225    A|230:CB=CG=CD=CE (LYS)
    -131.851    -180.000     -48.149      15.000      -3.210    B|9:N=CA=CB=CG (ARG)
    -131.915    -180.000     -48.085      15.000      -3.206    A|275:CA=CB=CG=CD (ARG)
     107.717      60.000     -47.717      15.000      -3.181    A|234:CG=CD=CE=NZ (LYS)
    -132.294    -180.000     -47.706      15.000      -3.180    B|182:CA=CB=CG=CD2 (LEU)
    -132.478    -180.000     -47.522      15.000      -3.168    B|22:CG=CD=CE=NZ (LYS)
    -107.521     -60.000      47.521      15.000       3.168    B|31:N=CA=CB=CG (LEU)
     132.568     180.000      47.432      15.000       3.162    A|94:CA=CB=CG=CD (GLU)
    -132.585    -180.000     -47.415      15.000      -3.161    B|275:CA=CB=CG=CD (ARG)
     133.554     180.000      46.446      15.000       3.096    A|122:CA=CB=CG=CD (LYS)
    -106.377     -60.000      46.377      15.000       3.092    B|41:CA=CB=CG=CD2 (LEU)
    -106.292     -60.000      46.292      15.000       3.086    B|181:CA=CB=CG=CD (GLU)
    -133.800    -180.000     -46.200      15.000      -3.080    A|37:CB=CG=CD=NE (ARG)
     133.808     180.000      46.192      15.000       3.079    B|94:CA=CB=CG=CD (GLU)
    -105.914     -60.000      45.914      15.000       3.061    A|209:N=CA=CB=CG (GLU)
    -134.157    -180.000     -45.843      15.000      -3.056    B|37:CB=CG=CD=NE (ARG)
    -105.829     -60.000      45.829      15.000       3.055    B|209:N=CA=CB=CG (GLU)
    -105.669     -60.000      45.669      15.000       3.045    A|41:CA=CB=CG=CD2 (LEU)
    -105.513     -60.000      45.513      15.000       3.034    A|230:N=CA=CB=CG (LYS)
    -134.583    -180.000     -45.417      15.000      -3.028    A|12:N=CA=CB=CG (LEU)
     134.751     180.000      45.249      15.000       3.017    A|16:CG=CD=CE=NZ (LYS)
    -134.845    -180.000     -45.155      15.000      -3.010    A|7:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.127       0.020       6.372    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.065       0.020       3.258    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.064       0.020       3.185    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.061       0.020       3.037    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.060       0.020       3.020    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
       2.837       3.880       1.043       0.200       5.217    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.888       3.860       0.972       0.200       4.858    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.332       3.270       0.938       0.200       4.688    A|185:C(THR)=A|186:O(HIS)
       2.512       3.440       0.928       0.200       4.639    B|222:O(PHE)=B|223:CB(MET)
       2.524       3.440       0.916       0.200       4.580    A|90:O=CG (PRO)
       2.576       3.470       0.894       0.200       4.470    B|218:O(GLU)=B|219:CB(THR)
       2.976       3.870       0.894       0.200       4.468    B|215:CB(LEU)=B|216:CA(PRO)
       2.586       3.460       0.874       0.200       4.370    B|185:O=CG2 (THR)
       2.649       3.520       0.871       0.200       4.354    B|184:CG=NH1 (ARG)
       2.182       3.040       0.858       0.200       4.292    B|219:O(THR)=B|222:O(PHE)
       2.982       3.840       0.858       0.200       4.290    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.987       3.840       0.853       0.200       4.263    B|89:CG(GLU)=B|90:CD(PRO)
       2.211       3.040       0.829       0.200       4.144    A|216:O(PRO)=A|217:O(GLU)
       2.451       3.270       0.819       0.200       4.096    A|90:O(PRO)=A|91:C(SER)
       3.073       3.880       0.807       0.200       4.036    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.888       3.670       0.782       0.200       3.908    B|215:CB(LEU)=B|216:C(PRO)
       2.793       3.570       0.777       0.200       3.887    B|18:CA(VAL)=B|19:CD(PRO)
       3.088       3.860       0.772       0.200       3.860    A|201:CG(LYS)=A|220:CE(MET)
       2.672       3.440       0.768       0.200       3.841    A|93:O(LEU)=A|94:CB(GLU)
       2.274       3.040       0.766       0.200       3.831    A|86:O(ASP)=A|89:O(GLU)
       2.290       3.040       0.750       0.200       3.750    B|185:O(THR)=B|186:O(HIS)
       2.441       3.190       0.749       0.200       3.743    A|186:O(HIS)=A|187:CD(PRO)
       2.926       3.670       0.744       0.200       3.719    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.182       2.920       0.738       0.200       3.691    A|186:N=O (HIS)
       2.853       3.590       0.737       0.200       3.685    A|111:CA=CD1 (LEU)
       2.855       3.590       0.735       0.200       3.677    B|111:CA=CD1 (LEU)
       2.805       3.540       0.735       0.200       3.674    B|122:CB=CE (LYS)
       3.142       3.860       0.718       0.200       3.590    A|215:CD2(LEU)=A|220:CG(MET)
       3.186       3.880       0.694       0.200       3.470    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.186       3.870       0.684       0.200       3.421    B|186:CB(HIS)=B|187:CA(PRO)
       2.591       3.270       0.679       0.200       3.393    A|216:C(PRO)=A|217:O(GLU)
       2.598       3.270       0.672       0.200       3.360    A|217:O(GLU)=A|218:C(GLU)
       2.703       3.370       0.667       0.200       3.334    A|90:C=CG (PRO)
       2.928       3.590       0.662       0.200       3.310    A|247:CA=CD2 (LEU)
       2.930       3.590       0.660       0.200       3.298    A|289:CA=CD1 (LEU)
       3.181       3.840       0.659       0.200       3.295    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.733       3.390       0.657       0.200       3.286    B|57:C=CG2 (ILE)
       2.785       3.440       0.655       0.200       3.277    A|23:O(TYR)=A|85:CB(ASN)
       2.937       3.590       0.653       0.200       3.267    B|289:CA=CD1 (LEU)
       2.947       3.600       0.653       0.200       3.265    A|89:CA(GLU)=A|90:CA(PRO)
       2.392       3.040       0.648       0.200       3.240    A|90:O(PRO)=A|91:O(SER)
       2.396       3.040       0.644       0.200       3.218    B|214:O(SER)=B|215:O(LEU)
       2.880       3.520       0.640       0.200       3.201    A|9:N(ARG)=A|10:CD(PRO)
       2.882       3.520       0.638       0.200       3.188    B|9:N(ARG)=B|10:CD(PRO)
       2.962       3.590       0.628       0.200       3.142    B|31:CA=CD2 (LEU)
       3.216       3.840       0.624       0.200       3.120    B|86:CB(ASP)=B|90:CD(PRO)
       2.920       3.540       0.620       0.200       3.102    A|204:CG2(ILE)=A|205:N(GLN)
       2.651       3.270       0.619       0.200       3.096    A|86:O(ASP)=A|87:C(PRO)
       2.951       3.570       0.619       0.200       3.095    A|37:CA(ARG)=A|38:CD(PRO)
       3.202       3.820       0.618       0.200       3.090    A|215:CD2(LEU)=A|220:SD(MET)
       2.572       3.190       0.618       0.200       3.090    A|90:O=CB (PRO)
       2.977       3.590       0.613       0.200       3.065    B|12:CA=CD2 (LEU)
       2.960       3.570       0.610       0.200       3.048    B|37:CA(ARG)=B|38:CD(PRO)
       2.764       3.370       0.606       0.200       3.032    A|90:C=CD (PRO)
       2.968       3.570       0.602       0.200       3.011    A|109:CA(LEU)=A|110:CD(PRO)
       2.858       3.460       0.602       0.200       3.010    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.218       2.820       0.602       0.200       3.008    A|217:O(GLU)=A|219:N(THR)
 

  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)
             5.74                B|178:O (GLU)        
             5.26                B|207:O (ILE)        
             4.92                B|207:C (ILE)        
             4.74                A|183:CB (SER)       
             4.67                A|183:OG (SER)       
             4.65                B|207:CD1 (ILE)      
             4.49                A|7:O (THR)          
             4.48                A|156:N (ASP)        
             4.40                B|156:N (ASP)        
             4.30                B|178:CB (GLU)       
             4.27                B|207:CG1 (ILE)      
             3.88                A|183:CA (SER)       
             3.86                B|207:CA (ILE)       
             3.50                B|178:C (GLU)        
             3.47                B|283:NZ (LYS)       
             3.43                A|283:NZ (LYS)       
             3.31                A|7:C (THR)          
             3.09                B|207:CB (ILE)       
             3.02                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
            98.00                B|35:CG (GLN)        
            98.00                A|35:CG (GLN)        
            94.75                B|154:CG2 (THR)      
            94.75                A|154:CG2 (THR)      
            91.09                A|234:CG (LYS)       
            91.09                B|234:CG (LYS)       
            89.95                B|35:OE1 (GLN)       
            89.95                A|35:OE1 (GLN)       
            89.41                A|177:NE2 (GLN)      
            89.41                B|177:NE2 (GLN)      
            88.23                B|177:OE1 (GLN)      
            88.23                A|177:OE1 (GLN)      
            87.61                A|104:CD1 (LEU)      
            87.61                B|104:CD1 (LEU)      
            86.83                B|22:CG (LYS)        
            86.83                A|22:CG (LYS)        
            86.27                A|104:CD2 (LEU)      
            86.27                B|104:CD2 (LEU)      
            86.04                B|260:CG (MET)       
            86.04                A|260:CG (MET)       
            85.37                B|154:OG1 (THR)      
            85.37                A|154:OG1 (THR)      
            83.50                B|26:OE2 (GLU)       
            83.50                A|26:OE2 (GLU)       
            83.29                B|234:CD (LYS)       
            83.29                A|234:CD (LYS)       
            78.69                B|181:OE1 (GLU)      
            78.69                A|181:OE1 (GLU)      
            78.30                B|26:OE1 (GLU)       
            78.30                A|26:OE1 (GLU)       
            78.18                A|22:CE (LYS)        
            78.18                B|22:CE (LYS)        
            78.04                A|260:CE (MET)       
            78.04                B|260:CE (MET)       
            71.59                B|178:OE2 (GLU)      
            70.66                A|35:NE2 (GLN)       
            70.66                B|35:NE2 (GLN)       
            68.55                B|178:CD (GLU)       
            62.89                B|178:OE1 (GLU)      
            62.39                A|183:O (SER)        
            61.97                A|234:CE (LYS)       
            61.97                B|234:CE (LYS)       
            60.53                B|181:CD (GLU)       
            60.53                A|181:CD (GLU)       
            60.06                A|63:NE2 (GLN)       
            60.06                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.069
        16.2     A|186:C(HIS)        
        16.0     A|186:O(HIS)        
        13.6     A|90:O(PRO)         
        13.3     A|187:CD(PRO)       
        12.7     A|186:CA(HIS)       
        12.6     A|217:O(GLU)        
        12.5     A|90:CG(PRO)        
        12.4     A|187:N(PRO)        
        11.3     B|222:O(PHE)        
        10.6     A|187:CA(PRO)       
        10.6     A|186:N(HIS)        
        10.3     A|185:C(THR)        
         9.8     B|215:CB(LEU)       
         9.8     B|90:CD(PRO)        
         9.4     A|90:C(PRO)         
         8.9     A|89:CG(GLU)        
         8.9     A|215:CD2(LEU)      
         8.6     A|86:N(ASP)         
         8.6     A|247:CD2(LEU)      
         8.4     B|185:O(THR)        
         8.1     B|155:C(TRP)        
         8.0     B|9:CA(ARG)         
         7.9     A|86:CA(ASP)        
         7.9     B|187:CA(PRO)       
         7.8     A|87:CB(PRO)        
         7.7     A|86:O(ASP)         
         7.2     B|218:O(GLU)        
         7.2     B|215:CA(LEU)       
         7.1     B|243:CG1(VAL)      
         6.8     A|90:CD(PRO)        
         6.8     B|218:N(GLU)        
         6.7     B|86:CA(ASP)        
         6.7     A|216:O(PRO)        
         6.6     A|187:C(PRO)        
         6.5     B|122:N(LYS)        
         6.4     B|186:CA(HIS)       
         6.4     B|90:CA(PRO)        
         6.4     B|216:CA(PRO)       
         6.3     A|91:C(SER)         
         6.3     B|10:C(PRO)         
         6.3     A|91:O(SER)         
         6.2     B|89:CA(GLU)        
         6.2     B|223:CB(MET)       
         6.1     A|109:CA(LEU)       
         6.1     A|90:CA(PRO)        
         6.0     A|216:C(PRO)        
         6.0     A|204:C(ILE)        
         6.0     A|93:O(LEU)         
         5.9     B|219:O(THR)        
         5.9     B|184:CG(ARG)       
         5.9     B|219:CB(THR)       
         5.8     B|215:C(LEU)        
         5.8     A|85:C(ASN)         
         5.8     A|87:C(PRO)         
         5.8     A|89:O(GLU)         
         5.7     B|204:C(ILE)        
         5.7     A|89:CA(GLU)        
         5.7     B|122:CA(LYS)       
         5.6     A|9:CA(ARG)         
         5.6     A|58:CD2(LEU)       
         5.6     B|247:CD1(LEU)      
         5.6     A|38:CB(PRO)        
         5.6     B|186:O(HIS)        
         5.6     A|204:O(ILE)        
         5.5     A|205:CA(GLN)       
         5.5     B|93:O(LEU)         
         5.5     A|218:C(GLU)        
         5.4     B|222:C(PHE)        
         5.3     A|10:CD(PRO)        
         5.2     A|10:CA(PRO)        
         5.2     B|185:C(THR)        
         5.2     A|57:CG2(ILE)       
         5.2     B|10:CA(PRO)        
         5.2     B|104:CD1(LEU)      
         5.1     B|218:C(GLU)        
         5.1     B|86:C(ASP)         
         5.1     B|122:CB(LYS)       
         5.0     A|94:CB(GLU)        
         5.0     A|205:N(GLN)        
         5.0     B|218:CA(GLU)       
         5.0     B|205:N(GLN)        
         4.9     B|185:CG2(THR)      
         4.9     A|188:N(VAL)        
         4.9     B|87:CA(PRO)        
         4.8     A|84:C(VAL)         
         4.8     A|10:C(PRO)         
         4.8     B|10:CD(PRO)        
         4.8     A|242:C(THR)        
         4.8     B|155:CA(TRP)       
         4.8     B|86:N(ASP)         
         4.8     A|204:CG2(ILE)      
         4.8     B|57:CG2(ILE)       
         4.8     B|188:CA(VAL)       
         4.8     B|18:CA(VAL)        
         4.7     A|219:N(THR)        
         4.7     A|215:CA(LEU)       
         4.7     A|185:O(THR)        
         4.7     A|104:CD2(LEU)      
         4.7     B|186:C(HIS)        
         4.7     B|204:O(ILE)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
