 
 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       0.547      2819.18       0.598
     ANGL bond angles (degs)        6406       2.000        1.39       0.870      9689.39       1.513
     TORS split-harmonic tors       1049       0.000       23.41       1.496         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.41                  3228.31       3.078
     TRIG.onal planes (angs)         110       2.000      0.0092       0.459        46.29       0.421
     PLAN general plane (angs)       666       5.000      0.0191       0.953      3022.08       4.538
     BCORrelations (angs*2)         4718      20.000       1.554       0.265      6633.51       1.406
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5231       4.000                             36093.27
     CHIRAL (gelly semiharmon)       584       5.000                                30.88
     SIM similarity restraint for NCS and/or TARGET                               6894.03
     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                           3.56 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    91.41 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.8 sigs     0.14 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     2.26 Angs A|90:O=CG (PRO)

 Weighted rms      0.0107         1.392  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.432       1.336      -0.096       0.023      -4.178    A|185:C(THR)=A|186:N(HIS)
       1.436       1.515       0.079       0.025       3.147    B|9:CG=CD (ARG)
       1.587       1.524      -0.063       0.020      -3.128    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.405     111.000      19.595       2.700       7.257    A|186:N=CA=C (HIS)
      97.711     113.400      15.689       2.200       7.131    B|9:CA=CB=CG (ARG)
      93.549     111.000      17.451       2.700       6.463    B|218:N=CA=C (GLU)
     136.327     121.700     -14.627       2.500      -5.851    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.729     117.100     -14.629       2.800      -5.225    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.090     111.000     -14.090       2.700      -5.218    B|122:N=CA=C (LYS)
     134.563     121.700     -12.863       2.500      -5.145    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     101.388     111.800      10.412       2.100       4.958    B|9:CG=CD=NE (ARG)
      97.643     111.000      13.357       2.700       4.947    B|222:N=CA=C (PHE)
     138.416     127.000     -11.416       2.400      -4.757    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      97.640     103.300       5.660       1.200       4.717    B|90:N=CA=CB (PRO)
      98.644     111.000      12.356       2.700       4.576    A|86:N=CA=C (ASP)
     100.204     112.100      11.896       2.600       4.576    A|90:N=CA=C (PRO)
     133.018     121.700     -11.318       2.500      -4.527    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     102.624     110.600       7.976       1.800       4.431    A|205:N=CA=CB (GLN)
     118.498     110.600      -7.898       1.800      -4.388    B|89:N=CA=CB (GLU)
      99.285     111.000      11.715       2.700       4.339    B|155:N=CA=C (TRP)
     122.571     111.000     -11.571       2.700      -4.286    B|86:N=CA=C (ASP)
     102.887     110.600       7.713       1.800       4.285    B|205:N=CA=CB (GLN)
     129.082     117.100     -11.982       2.800      -4.279    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      97.950     102.600       4.650       1.100       4.228    A|187:N=CA=CB (PRO)
     132.222     121.700     -10.522       2.500      -4.209    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     122.989     110.500     -12.489       3.000      -4.163    B|104:CD1=CG=CD2 (LEU)
     132.021     121.700     -10.321       2.500      -4.128    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.995     121.700     -10.295       2.500      -4.118    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      96.214     104.000       7.786       1.900       4.098    A|90:CA=CB=CG (PRO)
     103.312     110.600       7.288       1.800       4.049    B|94:N=CA=CB (GLU)
     111.680     120.100       8.420       2.100       4.009    A|186:CA=C=O (HIS)
     117.764     110.200      -7.564       1.900      -3.981    B|215:CB=CA=C (LEU)
     101.832     112.100      10.268       2.600       3.949    A|216:N=CA=C (PRO)
     131.541     121.700      -9.841       2.500      -3.936    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     112.031     120.600       8.569       2.200       3.895    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.453     111.000     -10.453       2.700      -3.871    A|147:N=CA=C (LYS)
     131.315     121.700      -9.615       2.500      -3.846    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     131.250     121.700      -9.550       2.500      -3.820    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.207     121.700      -9.507       2.500      -3.803    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     117.388     110.600      -6.788       1.800      -3.771    A|9:N=CA=CB (ARG)
     100.881     111.000      10.119       2.700       3.748    B|185:N=CA=C (THR)
     131.051     121.700      -9.351       2.500      -3.740    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.602     113.400      -8.202       2.200      -3.728    B|89:CA=CB=CG (GLU)
     131.009     121.700      -9.309       2.500      -3.724    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.514     117.100     -10.414       2.800      -3.719    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.927     111.000      -9.927       2.700      -3.677    B|147:N=CA=C (LYS)
     130.817     121.700      -9.117       2.500      -3.647    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
      99.001     103.300       4.299       1.200       3.582    B|187:N=CA=CB (PRO)
     130.400     121.700      -8.700       2.500      -3.480    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     130.375     121.700      -8.675       2.500      -3.470    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     120.850     113.400      -7.450       2.200      -3.387    A|234:CA=CB=CG (LYS)
     130.020     121.700      -8.320       2.500      -3.328    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     129.806     121.700      -8.106       2.500      -3.242    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     103.993     110.400       6.407       2.000       3.203    A|89:CB=CA=C (GLU)
     116.426     111.000      -5.426       1.700      -3.192    B|104:CB=CG=CD1 (LEU)
     114.516     119.300       4.784       1.500       3.189    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     129.637     121.700      -7.937       2.500      -3.175    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     120.333     112.100      -8.233       2.600      -3.166    A|87:N=CA=C (PRO)
     125.948     117.100      -8.848       2.800      -3.160    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     124.059     117.200      -6.859       2.200      -3.118    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     119.978     111.600      -8.378       2.700      -3.103    B|7:CB=CA=C (THR)
     125.759     117.100      -8.659       2.800      -3.092    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     104.343     112.000       7.657       2.500       3.063    A|90:CB=CA=C (PRO)
     116.108     110.300      -5.808       1.900      -3.057    A|154:N=CA=CB (THR)
     119.166     111.000      -8.166       2.700      -3.024    A|239:N=CA=C (ASN)
     105.176     110.600       5.424       1.800       3.013    B|85:N=CA=CB (ASN)
     115.376     121.100       5.724       1.900       3.012    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.867     111.000       8.133       2.700       3.012    B|37:N=CA=C (ARG)
     129.210     121.700      -7.510       2.500      -3.004    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     116.403     110.400      -6.003       2.000      -3.001    B|146:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.956      90.000      85.044      20.000       4.252    B|81:CA=CB=CG=CD1 (PHE)
       6.688      90.000      83.312      20.000       4.166    A|81:CA=CB=CG=CD1 (PHE)
       9.378      90.000      80.622      20.000       4.031    B|53:CA=CB=CG=CD1 (TRP)
      10.272      90.000      79.728      20.000       3.986    A|53:CA=CB=CG=CD1 (TRP)
    -120.875    -180.000     -59.125      15.000      -3.942    A|223:N=CA=CB=CG (MET)
    -118.524     -60.000      58.524      15.000       3.902    B|184:CB=CG=CD=NE (ARG)
     121.611     180.000      58.389      15.000       3.893    A|289:CA=CB=CG=CD2 (LEU)
     117.982      60.000     -57.982      15.000      -3.865    B|154:N=CA=CB=CG2 (THR)
     122.618     180.000      57.382      15.000       3.825    B|57:N=CA=CB=CG2 (ILE)
      13.520      90.000      76.480      20.000       3.824    A|139:CA=CB=CG=CD1 (TYR)
     122.807     180.000      57.193      15.000       3.813    B|220:CA=CB=CG=SD (MET)
     122.828     180.000      57.172      15.000       3.811    B|289:CA=CB=CG=CD2 (LEU)
     117.074      60.000     -57.074      15.000      -3.805    B|217:N=CA=CB=CG (GLU)
      14.168      90.000      75.832      20.000       3.792    B|139:CA=CB=CG=CD1 (TYR)
     115.870      60.000     -55.870      15.000      -3.725    B|260:CA=CB=CG=SD (MET)
    -115.337     -60.000      55.337      15.000       3.689    A|181:N=CA=CB=CG (GLU)
    -124.762    -180.000     -55.238      15.000      -3.683    B|287:N=CA=CB=SG (CYS)
    -125.626    -180.000     -54.374      15.000      -3.625    A|106:CA=CB=CG=CD (LYS)
    -125.707    -180.000     -54.293      15.000      -3.620    A|287:N=CA=CB=SG (CYS)
     126.144     180.000      53.856      15.000       3.590    A|111:CA=CB=CG=CD2 (LEU)
    -113.644     -60.000      53.644      15.000       3.576    A|220:N=CA=CB=CG (MET)
     126.598     180.000      53.402      15.000       3.560    B|111:CA=CB=CG=CD2 (LEU)
    -113.265     -60.000      53.265      15.000       3.551    A|93:CA=CB=CG=CD2 (LEU)
     127.506     180.000      52.494      15.000       3.500    B|217:CA=CB=CG=CD (GLU)
    -127.673    -180.000     -52.327      15.000      -3.488    A|289:N=CA=CB=CG (LEU)
    -127.853    -180.000     -52.147      15.000      -3.476    A|58:CA=CB=CG=CD2 (LEU)
    -127.902    -180.000     -52.098      15.000      -3.473    B|289:N=CA=CB=CG (LEU)
    -111.229     -60.000      51.229      15.000       3.415    A|184:CB=CG=CD=NE (ARG)
    -128.778    -180.000     -51.222      15.000      -3.415    B|9:N=CA=CB=CG (ARG)
    -128.899    -180.000     -51.101      15.000      -3.407    B|242:N=CA=CB=CG2 (THR)
       9.307      60.000      50.693      15.000       3.380    B|215:N=CA=CB=CG (LEU)
    -130.193    -180.000     -49.807      15.000      -3.320    A|182:CA=CB=CG=CD2 (LEU)
    -109.684     -60.000      49.684      15.000       3.312    B|12:N=CA=CB=CG (LEU)
    -109.496     -60.000      49.496      15.000       3.300    A|206:CB=CG=CD=CE (LYS)
    -130.575    -180.000     -49.425      15.000      -3.295    A|60:N=CA=CB=CG (MET)
     109.246      60.000     -49.246      15.000      -3.283    A|204:CA=CB=CG1=CD1 (ILE)
    -130.970    -180.000     -49.030      15.000      -3.269    B|60:N=CA=CB=CG (MET)
      11.272      60.000      48.728      15.000       3.249    A|230:CB=CG=CD=CE (LYS)
    -108.681     -60.000      48.681      15.000       3.245    B|31:N=CA=CB=CG (LEU)
    -154.692     -90.000      64.692      20.000       3.235    A|186:CA=CB=CG=ND1 (HIS)
    -131.510    -180.000     -48.490      15.000      -3.233    A|275:CA=CB=CG=CD (ARG)
    -108.329     -60.000      48.329      15.000       3.222    B|206:CB=CG=CD=CE (LYS)
    -108.206     -60.000      48.206      15.000       3.214    B|181:N=CA=CB=CG (GLU)
     132.210     180.000      47.790      15.000       3.186    A|94:CA=CB=CG=CD (GLU)
    -132.338    -180.000     -47.662      15.000      -3.177    B|182:CA=CB=CG=CD2 (LEU)
     132.554     180.000      47.446      15.000       3.163    A|204:N=CA=CB=CG2 (ILE)
    -132.695    -180.000     -47.305      15.000      -3.154    B|275:CA=CB=CG=CD (ARG)
     133.127     180.000      46.873      15.000       3.125    B|104:CA=CB=CG=CD2 (LEU)
     133.301     180.000      46.699      15.000       3.113    B|94:CA=CB=CG=CD (GLU)
    -106.681     -60.000      46.681      15.000       3.112    B|41:CA=CB=CG=CD2 (LEU)
    -106.449     -60.000      46.449      15.000       3.097    B|209:N=CA=CB=CG (GLU)
    -106.095     -60.000      46.095      15.000       3.073    A|209:N=CA=CB=CG (GLU)
    -106.091     -60.000      46.091      15.000       3.073    B|181:CA=CB=CG=CD (GLU)
     134.072     180.000      45.928      15.000       3.062    A|234:N=CA=CB=CG (LYS)
    -105.532     -60.000      45.532      15.000       3.035    A|41:CA=CB=CG=CD2 (LEU)
     105.510      60.000     -45.510      15.000      -3.034    A|209:CA=CB=CG=CD (GLU)
     105.183      60.000     -45.183      15.000      -3.012    B|209:CA=CB=CG=CD (GLU)
    -105.045     -60.000      45.045      15.000       3.003    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
       0.135       0.020       6.759    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.073       0.020       3.654    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.072       0.020       3.585    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.067       0.020       3.341    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.066       0.020       3.309    B|88:C=B|88:CA=B|88:O=B|89:N=B|89:CA
       0.063       0.020       3.167    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.257       3.440       1.183       0.200       5.915    A|90:O=CG (PRO)
       2.833       3.880       1.047       0.200       5.237    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.910       3.860       0.950       0.200       4.749    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.501       3.440       0.939       0.200       4.697    B|222:O(PHE)=B|223:CB(MET)
       2.534       3.470       0.936       0.200       4.681    B|218:O(GLU)=B|219:CB(THR)
       2.350       3.270       0.920       0.200       4.602    A|185:C(THR)=A|186:O(HIS)
       2.131       3.040       0.909       0.200       4.544    B|219:O(THR)=B|222:O(PHE)
       2.951       3.840       0.889       0.200       4.443    B|89:CG(GLU)=B|90:CD(PRO)
       2.786       3.670       0.884       0.200       4.422    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.502       3.370       0.868       0.200       4.342    A|90:C=CG (PRO)
       2.665       3.520       0.855       0.200       4.277    B|184:CG=NH1 (ARG)
       3.041       3.880       0.839       0.200       4.194    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.731       3.570       0.839       0.200       4.193    B|18:CA(VAL)=B|19:CD(PRO)
       3.032       3.860       0.828       0.200       4.140    A|201:CG(LYS)=A|220:CE(MET)
       2.213       3.040       0.827       0.200       4.137    A|86:O(ASP)=A|89:O(GLU)
       2.214       3.040       0.826       0.200       4.132    A|216:O(PRO)=A|217:O(GLU)
       3.061       3.870       0.809       0.200       4.047    B|215:CB(LEU)=B|216:CA(PRO)
       3.034       3.840       0.806       0.200       4.029    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.050       3.840       0.790       0.200       3.949    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.253       3.040       0.787       0.200       3.937    B|185:O(THR)=B|186:O(HIS)
       2.676       3.460       0.784       0.200       3.921    B|185:O=CG2 (THR)
       2.264       3.040       0.776       0.200       3.882    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)
       2.511       3.270       0.759       0.200       3.796    A|90:O(PRO)=A|91:C(SER)
       2.163       2.920       0.757       0.200       3.787    A|186:N=O (HIS)
       2.769       3.520       0.751       0.200       3.757    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.922       3.670       0.748       0.200       3.742    B|215:CB(LEU)=B|216:C(PRO)
       2.797       3.540       0.743       0.200       3.716    A|204:CG2(ILE)=A|205:N(GLN)
       2.855       3.590       0.735       0.200       3.673    B|111:CA=CD1 (LEU)
       2.859       3.590       0.731       0.200       3.656    A|111:CA=CD1 (LEU)
       2.811       3.540       0.729       0.200       3.645    B|122:CB=CE (LYS)
       2.879       3.600       0.721       0.200       3.605    A|89:CA(GLU)=A|90:CA(PRO)
       2.804       3.520       0.716       0.200       3.582    B|9:N(ARG)=B|10:CD(PRO)
       2.554       3.270       0.716       0.200       3.582    A|86:O(ASP)=A|87:C(PRO)
       3.138       3.840       0.702       0.200       3.508    B|86:CB(ASP)=B|90:CD(PRO)
       3.162       3.860       0.698       0.200       3.490    A|215:CD2(LEU)=A|220:CG(MET)
       3.183       3.880       0.697       0.200       3.485    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.499       3.190       0.691       0.200       3.454    A|186:O(HIS)=A|187:CD(PRO)
       2.500       3.190       0.690       0.200       3.450    A|90:O=CB (PRO)
       2.843       3.520       0.677       0.200       3.384    A|9:N(ARG)=A|10:CD(PRO)
       2.595       3.270       0.675       0.200       3.376    A|217:O(GLU)=A|218:C(GLU)
       2.871       3.540       0.669       0.200       3.347    B|204:CG2(ILE)=B|205:N(GLN)
       2.731       3.390       0.659       0.200       3.297    B|57:C=CG2 (ILE)
       2.935       3.590       0.655       0.200       3.277    A|289:CA=CD1 (LEU)
       2.788       3.440       0.652       0.200       3.259    A|23:O(TYR)=A|85:CB(ASN)
       2.621       3.270       0.649       0.200       3.244    A|216:C(PRO)=A|217:O(GLU)
       2.921       3.570       0.649       0.200       3.243    A|37:CA(ARG)=A|38:CD(PRO)
       2.871       3.520       0.649       0.200       3.243    A|187:CD(PRO)=A|188:N(VAL)
       2.922       3.570       0.648       0.200       3.239    A|86:CA(ASP)=A|87:CD(PRO)
       2.942       3.590       0.648       0.200       3.239    B|289:CA=CD1 (LEU)
       3.217       3.860       0.643       0.200       3.217    A|187:CD(PRO)=A|188:CG2(VAL)
       2.883       3.520       0.637       0.200       3.186    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.953       3.590       0.637       0.200       3.183    A|215:CA=CD2 (LEU)
       2.936       3.570       0.634       0.200       3.171    B|37:CA(ARG)=B|38:CD(PRO)
       2.589       3.220       0.631       0.200       3.155    B|89:O(GLU)=B|90:CA(PRO)
       3.241       3.870       0.629       0.200       3.146    B|186:CB(HIS)=B|187:CA(PRO)
       2.748       3.370       0.622       0.200       3.112    A|90:C=CD (PRO)
       2.950       3.570       0.620       0.200       3.102    B|9:CA(ARG)=B|10:CD(PRO)
       2.822       3.440       0.618       0.200       3.090    A|214:O(SER)=A|216:CD(PRO)
       3.222       3.840       0.618       0.200       3.088    B|19:CG(PRO)=B|170:CA(GLY)
       2.973       3.590       0.617       0.200       3.084    B|12:CA=CD2 (LEU)
       2.975       3.590       0.615       0.200       3.076    B|31:CA=CD2 (LEU)
       2.978       3.590       0.612       0.200       3.061    A|247:CA=CD2 (LEU)
       2.431       3.040       0.609       0.200       3.043    A|90:O(PRO)=A|91:O(SER)
       2.852       3.460       0.608       0.200       3.040    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.985       3.590       0.605       0.200       3.024    B|104:CA=CD1 (LEU)
       2.937       3.540       0.603       0.200       3.013    A|230:CB=CE (LYS)
       2.220       2.820       0.600       0.200       3.001    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)
             5.99                B|178:O (GLU)        
             5.27                B|207:O (ILE)        
             5.09                B|207:C (ILE)        
             4.73                A|183:OG (SER)       
             4.73                A|183:CB (SER)       
             4.59                B|207:CD1 (ILE)      
             4.40                A|156:N (ASP)        
             4.34                B|178:CB (GLU)       
             4.31                B|156:N (ASP)        
             4.12                B|207:CG1 (ILE)      
             4.03                B|207:CA (ILE)       
             3.76                A|7:O (THR)          
             3.68                A|283:NZ (LYS)       
             3.64                A|183:CA (SER)       
             3.63                B|283:NZ (LYS)       
             3.39                B|178:C (GLU)        
             3.26                B|207:CB (ILE)       
             3.26                A|7:C (THR)          
             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
            98.26                B|35:CG (GLN)        
            98.26                A|35:CG (GLN)        
            94.71                B|154:CG2 (THR)      
            94.71                A|154:CG2 (THR)      
            90.69                B|234:CG (LYS)       
            90.69                A|234:CG (LYS)       
            89.89                A|177:NE2 (GLN)      
            89.89                B|177:NE2 (GLN)      
            89.81                A|35:OE1 (GLN)       
            89.81                B|35:OE1 (GLN)       
            88.61                B|177:OE1 (GLN)      
            88.61                A|177:OE1 (GLN)      
            87.24                B|22:CG (LYS)        
            87.24                A|22:CG (LYS)        
            87.18                A|104:CD1 (LEU)      
            87.18                B|104:CD1 (LEU)      
            86.45                A|104:CD2 (LEU)      
            86.45                B|104:CD2 (LEU)      
            85.96                A|260:CG (MET)       
            85.96                B|260:CG (MET)       
            85.39                A|154:OG1 (THR)      
            85.39                B|154:OG1 (THR)      
            83.25                B|26:OE2 (GLU)       
            83.25                A|26:OE2 (GLU)       
            83.03                B|234:CD (LYS)       
            83.03                A|234:CD (LYS)       
            80.56                B|22:CE (LYS)        
            80.56                A|22:CE (LYS)        
            79.33                A|181:OE1 (GLU)      
            79.33                B|181:OE1 (GLU)      
            78.00                A|26:OE1 (GLU)       
            78.00                B|26:OE1 (GLU)       
            77.92                A|260:CE (MET)       
            77.92                B|260:CE (MET)       
            71.76                B|178:OE2 (GLU)      
            70.77                B|35:NE2 (GLN)       
            70.77                A|35:NE2 (GLN)       
            68.47                B|178:CD (GLU)       
            65.40                A|181:CD (GLU)       
            65.40                B|181:CD (GLU)       
            63.07                A|183:O (SER)        
            62.95                A|234:CE (LYS)       
            62.95                B|234:CE (LYS)       
            62.85                B|178:OE1 (GLU)      
            61.11                B|63:NE2 (GLN)       
            61.11                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.108
        17.1     A|186:C(HIS)        
        17.0     A|90:CG(PRO)        
        16.6     A|90:O(PRO)         
        15.9     A|186:O(HIS)        
        14.3     A|187:CD(PRO)       
        13.3     A|186:CA(HIS)       
        12.9     A|187:N(PRO)        
        12.3     A|217:O(GLU)        
        12.0     B|222:O(PHE)        
        11.8     A|187:CA(PRO)       
        11.7     A|90:C(PRO)         
        10.6     A|186:N(HIS)        
        10.1     B|90:CD(PRO)        
         9.7     A|86:O(ASP)         
         9.5     A|185:C(THR)        
         9.4     B|187:CA(PRO)       
         9.3     A|38:CB(PRO)        
         9.1     B|215:CB(LEU)       
         8.9     A|215:CD2(LEU)      
         8.9     B|9:CA(ARG)         
         8.9     A|89:CG(GLU)        
         8.3     A|247:CD2(LEU)      
         8.1     A|86:N(ASP)         
         8.0     B|155:C(TRP)        
         8.0     A|90:CA(PRO)        
         7.9     B|218:O(GLU)        
         7.9     B|185:O(THR)        
         7.8     A|90:CD(PRO)        
         7.4     B|89:CA(GLU)        
         7.4     B|215:C(LEU)        
         7.4     B|90:CA(PRO)        
         7.3     A|87:CB(PRO)        
         7.3     A|86:CA(ASP)        
         7.1     B|243:CG1(VAL)      
         7.1     A|87:C(PRO)         
         7.1     A|187:C(PRO)        
         7.1     B|122:N(LYS)        
         7.1     B|9:CG(ARG)         
         7.0     B|218:N(GLU)        
         6.9     B|215:CA(LEU)       
         6.8     A|205:N(GLN)        
         6.8     A|205:CA(GLN)       
         6.8     B|10:C(PRO)         
         6.7     B|93:O(LEU)         
         6.6     A|204:C(ILE)        
         6.6     A|216:O(PRO)        
         6.6     B|186:CA(HIS)       
         6.6     B|86:CA(ASP)        
         6.5     A|89:CA(GLU)        
         6.5     A|204:O(ILE)        
         6.5     A|90:CB(PRO)        
         6.5     B|205:N(GLN)        
         6.4     B|219:CB(THR)       
         6.4     B|186:O(HIS)        
         6.4     B|219:O(THR)        
         6.4     A|10:CD(PRO)        
         6.3     B|122:CA(LYS)       
         6.3     B|223:CB(MET)       
         6.2     A|89:O(GLU)         
         6.2     B|204:C(ILE)        
         6.1     A|93:O(LEU)         
         6.1     B|214:O(SER)        
         6.0     B|186:C(HIS)        
         6.0     A|216:C(PRO)        
         5.9     A|91:O(SER)         
         5.9     B|10:CD(PRO)        
         5.9     A|109:CA(LEU)       
         5.9     B|89:CG(GLU)        
         5.9     A|242:C(THR)        
         5.8     A|204:CG2(ILE)      
         5.8     A|58:CD2(LEU)       
         5.8     B|184:CG(ARG)       
         5.8     B|247:CD1(LEU)      
         5.8     B|216:CA(PRO)       
         5.7     B|222:C(PHE)        
         5.7     A|85:C(ASN)         
         5.7     B|87:CA(PRO)        
         5.7     B|187:N(PRO)        
         5.7     A|188:N(VAL)        
         5.7     A|57:CG2(ILE)       
         5.7     A|218:C(GLU)        
         5.6     B|18:CA(VAL)        
         5.6     B|215:O(LEU)        
         5.5     A|91:C(SER)         
         5.5     A|9:CA(ARG)         
         5.4     B|204:O(ILE)        
         5.4     A|87:CA(PRO)        
         5.4     B|218:C(GLU)        
         5.3     A|10:C(PRO)         
         5.2     A|215:CA(LEU)       
         5.2     A|87:O(PRO)         
         5.1     B|90:N(PRO)         
         5.1     A|94:CB(GLU)        
         5.1     B|218:CA(GLU)       
         5.1     B|57:CG2(ILE)       
         5.1     B|104:CD1(LEU)      
         5.0     A|219:N(THR)        
         5.0     B|122:CB(LYS)       
         5.0     B|155:CA(TRP)       
         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)
