 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0113       0.577      3144.24       0.666
     ANGL bond angles (degs)        6406       2.000        1.45       0.904     10479.21       1.636
     TORS split-harmonic tors       1049       0.000       23.50       1.502         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.50                  3247.73       3.096
     TRIG.onal planes (angs)         110       2.000      0.0101       0.503        55.65       0.506
     PLAN general plane (angs)       666       5.000      0.0189       0.947      2989.21       4.488
     BCORrelations (angs*2)         4718      20.000       1.553       0.265      6627.51       1.405
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5249       4.000                             37037.04
     CHIRAL (gelly semiharmon)       584       5.000                                31.78
     SIM similarity restraint for NCS and/or TARGET                               7026.71
     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                           3.73 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.2 sigs     1.71 Angs A|187:CB=CG (PRO)
 WARNING:        11 bond angles.  Worst is     7.7 sigs    96.56 degs B|9:CA=CB=CG (ARG)
 WARNING:         1 planes.       Worst is     5.8 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         5 idealD contacts. Worst     7.1 sigs     2.02 Angs A|90:O=CG (PRO)

 Weighted rms      0.0113         1.447  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.710       1.506      -0.204       0.039      -5.230    A|187:CB=CG (PRO)
       1.429       1.336      -0.093       0.023      -4.024    A|185:C(THR)=A|186:N(HIS)
       1.420       1.515       0.095       0.025       3.786    B|9:CG=CD (ARG)
       1.598       1.524      -0.074       0.020      -3.714    A|187:CA=C (PRO)
       1.459       1.535       0.076       0.022       3.465    B|9:CA=CB (ARG)
       1.617       1.521      -0.096       0.029      -3.306    B|215:CB=CG (LEU)
       1.381       1.326      -0.055       0.018      -3.071    A|87:C(PRO)=A|88:N(GLY)
       1.603       1.525      -0.078       0.026      -3.007    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      96.557     113.400      16.843       2.200       7.656    B|9:CA=CB=CG (ARG)
     138.230     121.700     -16.530       2.500      -6.612    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      93.379     111.000      17.621       2.700       6.526    A|186:N=CA=C (HIS)
     122.241     110.600     -11.641       1.800      -6.467    B|89:N=CA=CB (GLU)
      98.241     111.800      13.559       2.100       6.457    B|9:CG=CD=NE (ARG)
      94.324     111.000      16.676       2.700       6.176    B|218:N=CA=C (GLU)
     136.529     121.700     -14.829       2.500      -5.931    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     125.344     111.000     -14.344       2.700      -5.312    B|122:N=CA=C (LYS)
     131.851     117.100     -14.751       2.800      -5.268    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.395     117.100     -14.295       2.800      -5.106    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      97.419     111.000      13.581       2.700       5.030    B|222:N=CA=C (PHE)
     138.729     127.000     -11.729       2.400      -4.887    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      97.907     111.000      13.093       2.700       4.849    B|185:N=CA=C (THR)
     100.416     112.000      11.584       2.500       4.634    A|90:CB=CA=C (PRO)
     102.319     110.600       8.281       1.800       4.601    B|94:N=CA=CB (GLU)
     102.357     110.600       8.243       1.800       4.579    A|205:N=CA=CB (GLN)
     133.055     121.700     -11.355       2.500      -4.542    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     126.079     119.300      -6.779       1.500      -4.519    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     122.958     111.000     -11.958       2.700      -4.429    B|86:N=CA=C (ASP)
     132.753     121.700     -11.053       2.500      -4.421    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.869     110.600       7.731       1.800       4.295    B|205:N=CA=CB (GLN)
      99.411     111.000      11.589       2.700       4.292    B|155:N=CA=C (TRP)
     100.985     112.100      11.115       2.600       4.275    A|216:N=CA=C (PRO)
     101.070     112.100      11.030       2.600       4.242    A|90:N=CA=C (PRO)
     132.203     121.700     -10.503       2.500      -4.201    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     118.178     110.200      -7.978       1.900      -4.199    B|215:CB=CA=C (LEU)
     132.191     121.700     -10.491       2.500      -4.196    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.891     104.800       7.909       1.900       4.162    B|90:CA=CB=CG (PRO)
     132.055     121.700     -10.355       2.500      -4.142    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     122.871     110.500     -12.371       3.000      -4.124    B|104:CD1=CG=CD2 (LEU)
     131.777     121.700     -10.077       2.500      -4.031    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
      96.359     104.000       7.641       1.900       4.022    A|90:CA=CB=CG (PRO)
     131.701     121.700     -10.001       2.500      -4.000    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     113.770     121.100       7.330       1.900       3.858    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     117.486     110.600      -6.886       1.800      -3.826    A|9:N=CA=CB (ARG)
     121.269     111.000     -10.269       2.700      -3.803    A|147:N=CA=C (LYS)
     127.667     117.100     -10.567       2.800      -3.774    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.111     121.700      -9.411       2.500      -3.764    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.952     121.700      -9.252       2.500      -3.701    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     112.345     120.100       7.755       2.100       3.693    A|186:CA=C=O (HIS)
     130.825     121.700      -9.125       2.500      -3.650    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     120.854     111.000      -9.854       2.700      -3.649    B|147:N=CA=C (LYS)
     130.818     121.700      -9.118       2.500      -3.647    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
      99.449     103.800       4.351       1.200       3.625    A|187:CG=CD=N (PRO)
     130.559     121.700      -8.859       2.500      -3.544    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     106.588     111.500       4.912       1.400       3.509    A|187:CA=N=CD (PRO)
     114.567     121.100       6.533       1.900       3.439    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     116.794     110.300      -6.494       1.900      -3.418    A|154:N=CA=CB (THR)
     120.888     113.400      -7.488       2.200      -3.404    A|234:CA=CB=CG (LYS)
     120.776     111.600      -9.176       2.700      -3.398    B|7:CB=CA=C (THR)
     120.155     111.000      -9.155       2.700      -3.391    B|188:N=CA=C (VAL)
     130.149     121.700      -8.449       2.500      -3.380    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.098     121.700      -8.398       2.500      -3.359    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     117.118     110.400      -6.718       2.000      -3.359    B|89:CB=CA=C (GLU)
     122.978     115.300      -7.678       2.300      -3.338    B|215:CA=CB=CG (LEU)
     113.289     120.600       7.311       2.200       3.323    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.004     121.700      -8.304       2.500      -3.322    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     119.937     111.000      -8.937       2.700      -3.310    B|186:N=CA=C (HIS)
     129.177     122.300      -6.877       2.100      -3.275    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     102.163     111.000       8.837       2.700       3.273    B|37:N=CA=C (ARG)
     116.542     111.000      -5.542       1.700      -3.260    B|104:CB=CG=CD1 (LEU)
     114.926     121.100       6.174       1.900       3.249    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     102.286     111.000       8.714       2.700       3.227    A|37:N=CA=C (ARG)
     129.764     121.700      -8.064       2.500      -3.226    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     105.503     114.200       8.697       2.700       3.221    B|94:CB=CG=CD (GLU)
     119.061     113.600      -5.461       1.700      -3.212    A|186:CA=CB=CG (HIS)
     122.843     114.200      -8.643       2.700      -3.201    B|89:CB=CG=CD (GLU)
     107.226     111.700       4.474       1.400       3.196    B|187:CA=N=CD (PRO)
     104.080     110.400       6.320       2.000       3.160    A|13:CB=CA=C (GLU)
     125.923     117.100      -8.823       2.800      -3.151    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     102.514     111.000       8.486       2.700       3.143    A|86:N=CA=C (ASP)
     104.589     111.500       6.911       2.200       3.141    B|188:N=CA=CB (VAL)
     129.542     121.700      -7.842       2.500      -3.137    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     120.295     113.400      -6.895       2.200      -3.134    B|89:CA=CB=CG (GLU)
     116.664     110.400      -6.264       2.000      -3.132    B|146:CB=CA=C (GLU)
     123.994     119.300      -4.694       1.500      -3.129    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     129.446     121.700      -7.746       2.500      -3.098    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.247     111.000      -5.247       1.700      -3.086    B|215:CB=CG=CD1 (LEU)
     121.923     128.400       6.477       2.100       3.084    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
     125.726     117.100      -8.626       2.800      -3.081    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     105.075     110.600       5.525       1.800       3.070    A|218:N=CA=CB (GLU)
     120.099     113.400      -6.699       2.200      -3.045    B|120:CA=CB=CG (ASP)
     120.080     113.400      -6.680       2.200      -3.036    A|205:CA=CB=CG (GLN)
      99.657     103.300       3.643       1.200       3.036    B|187:N=CA=CB (PRO)
     123.871     117.200      -6.671       2.200      -3.032    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     119.728     111.600      -8.128       2.700      -3.010    B|185:CB=CA=C (THR)
      98.693     103.200       4.507       1.500       3.005    B|187:CG=CD=N (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.955      90.000      85.045      20.000       4.252    B|81:CA=CB=CG=CD1 (PHE)
       6.355      90.000      83.645      20.000       4.182    A|81:CA=CB=CG=CD1 (PHE)
       9.530      90.000      80.470      20.000       4.024    B|53:CA=CB=CG=CD1 (TRP)
     120.032     180.000      59.968      15.000       3.998    B|220:CA=CB=CG=SD (MET)
      10.404      90.000      79.596      20.000       3.980    A|53:CA=CB=CG=CD1 (TRP)
     119.534      60.000     -59.534      15.000      -3.969    B|154:N=CA=CB=CG2 (THR)
    -118.415     -60.000      58.415      15.000       3.894    B|184:CB=CG=CD=NE (ARG)
     117.952      60.000     -57.952      15.000      -3.863    B|260:CA=CB=CG=SD (MET)
     122.232     180.000      57.768      15.000       3.851    B|57:N=CA=CB=CG2 (ILE)
    -117.550     -60.000      57.550      15.000       3.837    A|181:N=CA=CB=CG (GLU)
      13.413      90.000      76.587      20.000       3.829    A|139:CA=CB=CG=CD1 (TYR)
      14.253      90.000      75.747      20.000       3.787    B|139:CA=CB=CG=CD1 (TYR)
     123.440     180.000      56.560      15.000       3.771    A|289:CA=CB=CG=CD2 (LEU)
    -123.612    -180.000     -56.388      15.000      -3.759    B|9:N=CA=CB=CG (ARG)
    -123.874    -180.000     -56.126      15.000      -3.742    A|223:N=CA=CB=CG (MET)
     124.613     180.000      55.387      15.000       3.692    B|289:CA=CB=CG=CD2 (LEU)
    -124.687    -180.000     -55.313      15.000      -3.688    A|58:CA=CB=CG=CD2 (LEU)
     115.016      60.000     -55.016      15.000      -3.668    A|89:CA=CB=CG=CD (GLU)
    -125.265    -180.000     -54.735      15.000      -3.649    A|106:CA=CB=CG=CD (LYS)
    -125.292    -180.000     -54.708      15.000      -3.647    B|287:N=CA=CB=SG (CYS)
     125.951     180.000      54.049      15.000       3.603    A|111:CA=CB=CG=CD2 (LEU)
    -126.289    -180.000     -53.711      15.000      -3.581    A|287:N=CA=CB=SG (CYS)
     113.518      60.000     -53.518      15.000      -3.568    B|217:N=CA=CB=CG (GLU)
    -113.160     -60.000      53.160      15.000       3.544    A|93:CA=CB=CG=CD2 (LEU)
    -112.941     -60.000      52.941      15.000       3.529    A|220:N=CA=CB=CG (MET)
     127.065     180.000      52.935      15.000       3.529    B|111:CA=CB=CG=CD2 (LEU)
    -112.692     -60.000      52.692      15.000       3.513    A|184:CB=CG=CD=NE (ARG)
    -128.211    -180.000     -51.789      15.000      -3.453    A|289:N=CA=CB=CG (LEU)
    -128.421    -180.000     -51.579      15.000      -3.439    B|289:N=CA=CB=CG (LEU)
    -129.602    -180.000     -50.398      15.000      -3.360    A|182:CA=CB=CG=CD2 (LEU)
    -129.608    -180.000     -50.392      15.000      -3.359    B|242:N=CA=CB=CG2 (THR)
     129.676     180.000      50.324      15.000       3.355    A|204:N=CA=CB=CG2 (ILE)
    -109.953     -60.000      49.953      15.000       3.330    B|31:N=CA=CB=CG (LEU)
    -109.900     -60.000      49.900      15.000       3.327    B|12:N=CA=CB=CG (LEU)
     130.109     180.000      49.891      15.000       3.326    B|217:CA=CB=CG=CD (GLU)
    -109.220     -60.000      49.220      15.000       3.281    A|206:CB=CG=CD=CE (LYS)
    -130.789    -180.000     -49.211      15.000      -3.281    A|60:N=CA=CB=CG (MET)
    -155.219     -90.000      65.219      20.000       3.261    A|186:CA=CB=CG=ND1 (HIS)
    -131.142    -180.000     -48.858      15.000      -3.257    B|182:CA=CB=CG=CD2 (LEU)
    -131.207    -180.000     -48.793      15.000      -3.253    B|60:N=CA=CB=CG (MET)
    -131.348    -180.000     -48.652      15.000      -3.243    A|275:CA=CB=CG=CD (ARG)
      11.575      60.000      48.425      15.000       3.228    A|230:CB=CG=CD=CE (LYS)
    -108.146     -60.000      48.146      15.000       3.210    B|206:CB=CG=CD=CE (LYS)
     132.208     180.000      47.792      15.000       3.186    A|94:CA=CB=CG=CD (GLU)
     132.617     180.000      47.383      15.000       3.159    B|94:CA=CB=CG=CD (GLU)
    -132.688    -180.000     -47.312      15.000      -3.154    B|275:CA=CB=CG=CD (ARG)
    -107.092     -60.000      47.092      15.000       3.139    B|181:N=CA=CB=CG (GLU)
    -107.090     -60.000      47.090      15.000       3.139    B|209:N=CA=CB=CG (GLU)
    -106.533     -60.000      46.533      15.000       3.102    A|209:N=CA=CB=CG (GLU)
    -106.491     -60.000      46.491      15.000       3.099    B|41:CA=CB=CG=CD2 (LEU)
     106.449      60.000     -46.449      15.000      -3.097    B|209:CA=CB=CG=CD (GLU)
    -106.440     -60.000      46.440      15.000       3.096    B|9:CB=CG=CD=NE (ARG)
     133.568     180.000      46.432      15.000       3.095    A|234:N=CA=CB=CG (LYS)
    -133.643    -180.000     -46.357      15.000      -3.090    B|58:CA=CB=CG=CD2 (LEU)
      13.787      60.000      46.213      15.000       3.081    B|215:N=CA=CB=CG (LEU)
    -106.127     -60.000      46.127      15.000       3.075    B|181:CA=CB=CG=CD (GLU)
     106.110      60.000     -46.110      15.000      -3.074    A|204:CA=CB=CG1=CD1 (ILE)
     105.997      60.000     -45.997      15.000      -3.066    A|209:CA=CB=CG=CD (GLU)
      14.107      60.000      45.893      15.000       3.060    B|230:CG=CD=CE=NZ (LYS)
    -105.780     -60.000      45.780      15.000       3.052    A|41:CA=CB=CG=CD2 (LEU)
     -14.796     -60.000     -45.204      15.000      -3.014    B|31:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.117       0.020       5.829    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.072       0.020       3.609    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.072       0.020       3.592    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.067       0.020       3.374    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.067       0.020       3.352    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.063       0.020       3.165    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.062       0.020       3.116    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.023       3.440       1.417       0.200       7.083    A|90:O=CG (PRO)
       2.404       3.520       1.116       0.200       5.579    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.828       3.880       1.052       0.200       5.260    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.333       3.370       1.037       0.200       5.187    A|90:C=CG (PRO)
       2.657       3.670       1.013       0.200       5.066    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.506       3.470       0.964       0.200       4.820    B|218:O(GLU)=B|219:CB(THR)
       2.083       3.040       0.957       0.200       4.784    B|219:O(THR)=B|222:O(PHE)
       2.498       3.440       0.942       0.200       4.708    B|222:O(PHE)=B|223:CB(MET)
       2.122       3.040       0.918       0.200       4.591    B|214:O(SER)=B|215:O(LEU)
       2.380       3.270       0.890       0.200       4.448    A|185:C(THR)=A|186:O(HIS)
       2.959       3.840       0.881       0.200       4.404    B|89:CG(GLU)=B|90:CD(PRO)
       2.980       3.860       0.880       0.200       4.400    A|201:CG(LYS)=A|220:CE(MET)
       2.960       3.840       0.880       0.200       4.398    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.982       3.860       0.878       0.200       4.391    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.019       3.880       0.861       0.200       4.307    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.179       3.040       0.861       0.200       4.305    B|185:O(THR)=B|186:O(HIS)
       2.721       3.570       0.849       0.200       4.243    B|18:CA(VAL)=B|19:CD(PRO)
       2.681       3.520       0.839       0.200       4.196    B|184:CG=NH1 (ARG)
       2.707       3.540       0.833       0.200       4.167    A|204:CG2(ILE)=A|205:N(GLN)
       2.210       3.040       0.830       0.200       4.149    A|86:O(ASP)=A|89:O(GLU)
       2.451       3.270       0.819       0.200       4.093    A|86:O(ASP)=A|87:C(PRO)
       2.230       3.040       0.810       0.200       4.049    A|216:O(PRO)=A|217:O(GLU)
       3.044       3.840       0.796       0.200       3.978    B|86:CB(ASP)=B|90:CD(PRO)
       3.077       3.860       0.783       0.200       3.913    A|187:CD(PRO)=A|188:CG2(VAL)
       2.741       3.520       0.779       0.200       3.894    A|187:CD(PRO)=A|188:N(VAL)
       2.668       3.440       0.772       0.200       3.861    A|93:O(LEU)=A|94:CB(GLU)
       2.759       3.520       0.761       0.200       3.806    B|9:N(ARG)=B|10:CD(PRO)
       2.844       3.600       0.756       0.200       3.782    A|89:CA(GLU)=A|90:CA(PRO)
       3.084       3.840       0.756       0.200       3.782    B|19:CG(PRO)=B|170:CA(GLY)
       2.774       3.520       0.746       0.200       3.729    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.804       3.540       0.736       0.200       3.680    B|204:CG2(ILE)=B|205:N(GLN)
       3.106       3.840       0.734       0.200       3.671    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.458       3.190       0.732       0.200       3.662    A|90:O=CB (PRO)
       2.813       3.540       0.727       0.200       3.636    B|122:CB=CE (LYS)
       2.865       3.590       0.725       0.200       3.626    B|111:CA=CD1 (LEU)
       2.873       3.590       0.717       0.200       3.585    A|111:CA=CD1 (LEU)
       2.475       3.190       0.715       0.200       3.577    A|186:O(HIS)=A|187:CD(PRO)
       2.206       2.920       0.714       0.200       3.569    A|186:N=O (HIS)
       2.729       3.440       0.711       0.200       3.557    A|214:O(SER)=A|216:CD(PRO)
       2.810       3.520       0.710       0.200       3.551    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.567       3.270       0.703       0.200       3.515    A|90:O(PRO)=A|91:C(SER)
       2.887       3.590       0.703       0.200       3.513    A|215:CA=CD2 (LEU)
       3.181       3.880       0.699       0.200       3.494    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.823       3.520       0.697       0.200       3.484    A|9:N(ARG)=A|10:CD(PRO)
       2.677       3.370       0.693       0.200       3.464    A|90:C=CD (PRO)
       2.879       3.570       0.691       0.200       3.456    A|37:CA(ARG)=A|38:CD(PRO)
       3.183       3.870       0.687       0.200       3.435    B|215:CB(LEU)=B|216:CA(PRO)
       2.537       3.220       0.683       0.200       3.414    B|89:O(GLU)=B|90:CA(PRO)
       2.589       3.270       0.681       0.200       3.406    A|217:O(GLU)=A|218:C(GLU)
       2.992       3.670       0.678       0.200       3.390    B|215:CB(LEU)=B|216:C(PRO)
       3.192       3.860       0.668       0.200       3.338    A|215:CD2(LEU)=A|220:CG(MET)
       2.379       3.040       0.661       0.200       3.303    B|92:O(GLY)=B|93:O(LEU)
       2.610       3.270       0.660       0.200       3.301    B|214:O(SER)=B|215:C(LEU)
       2.730       3.390       0.660       0.200       3.298    B|57:C=CG2 (ILE)
       2.938       3.590       0.652       0.200       3.259    B|289:CA=CD1 (LEU)
       2.919       3.570       0.651       0.200       3.257    B|37:CA(ARG)=B|38:CD(PRO)
       2.920       3.570       0.650       0.200       3.252    A|86:CA(ASP)=A|87:CD(PRO)
       2.709       3.350       0.641       0.200       3.206    A|85:CG(ASN)=A|86:N(ASP)
       2.950       3.590       0.640       0.200       3.201    A|289:CA=CD1 (LEU)
       2.730       3.370       0.640       0.200       3.201    A|187:C=CD (PRO)
       2.102       2.740       0.638       0.200       3.192    B|14:OH(TYR)=B|166:OE2(GLU)
       2.807       3.440       0.633       0.200       3.164    A|23:O(TYR)=A|85:CB(ASN)
       2.108       2.740       0.632       0.200       3.158    A|14:OH(TYR)=A|166:OE2(GLU)
       2.409       3.040       0.631       0.200       3.155    A|86:O(ASP)=A|87:O(PRO)
       2.642       3.270       0.628       0.200       3.140    B|93:O(LEU)=B|94:C(GLU)
       2.643       3.270       0.627       0.200       3.137    A|85:O(ASN)=A|86:CG(ASP)
       2.963       3.590       0.627       0.200       3.134    B|31:CA=CD2 (LEU)
       2.414       3.040       0.626       0.200       3.128    A|85:O(ASN)=A|86:OD1(ASP)
       2.945       3.570       0.625       0.200       3.123    B|9:CA(ARG)=B|10:CD(PRO)
       2.837       3.460       0.623       0.200       3.116    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.967       3.590       0.623       0.200       3.115    B|12:CA=CD2 (LEU)
       2.848       3.460       0.612       0.200       3.061    B|185:O=CG2 (THR)
       2.960       3.570       0.610       0.200       3.051    A|18:CA(VAL)=A|19:CD(PRO)
       2.662       3.270       0.608       0.200       3.041    A|216:C(PRO)=A|217:O(GLU)
       2.984       3.590       0.606       0.200       3.031    B|104:CA=CD1 (LEU)
       2.937       3.540       0.603       0.200       3.017    A|230:CB=CE (LYS)
       2.838       3.440       0.602       0.200       3.012    B|155:O(TRP)=B|156:CB(ASP)
       2.858       3.460       0.602       0.200       3.010    A|57:O=CG2 (ILE)
 

  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)
             6.19                B|178:O (GLU)        
             5.11                B|207:C (ILE)        
             5.00                B|207:O (ILE)        
             4.82                B|283:NZ (LYS)       
             4.80                A|283:NZ (LYS)       
             4.74                A|183:CB (SER)       
             4.51                B|207:CD1 (ILE)      
             4.48                A|183:OG (SER)       
             4.48                B|178:CB (GLU)       
             4.26                B|207:CG1 (ILE)      
             4.26                A|156:N (ASP)        
             4.19                B|156:N (ASP)        
             4.11                B|207:CA (ILE)       
             3.34                B|207:CB (ILE)       
             3.27                B|178:C (GLU)        
             3.21                A|7:C (THR)          
             3.19                B|207:CG2 (ILE)      
             3.19                A|183:C (SER)        
             3.17                A|183:CA (SER)       
             3.12                A|7:O (THR)          
             3.01                B|104:CG (LEU)       
 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
            98.37                B|35:CG (GLN)        
            98.37                A|35:CG (GLN)        
            94.67                B|154:CG2 (THR)      
            94.67                A|154:CG2 (THR)      
            90.26                A|177:NE2 (GLN)      
            90.26                B|177:NE2 (GLN)      
            89.69                A|35:OE1 (GLN)       
            89.69                B|35:OE1 (GLN)       
            89.63                A|234:CG (LYS)       
            89.63                B|234:CG (LYS)       
            88.97                B|177:OE1 (GLN)      
            88.97                A|177:OE1 (GLN)      
            87.73                A|22:CG (LYS)        
            87.73                B|22:CG (LYS)        
            86.83                A|104:CD2 (LEU)      
            86.83                B|104:CD2 (LEU)      
            86.67                B|104:CD1 (LEU)      
            86.67                A|104:CD1 (LEU)      
            85.78                B|260:CG (MET)       
            85.78                A|260:CG (MET)       
            85.65                A|154:OG1 (THR)      
            85.65                B|154:OG1 (THR)      
            83.17                B|26:OE2 (GLU)       
            83.17                A|26:OE2 (GLU)       
            82.91                B|234:CD (LYS)       
            82.91                A|234:CD (LYS)       
            82.07                B|22:CE (LYS)        
            82.07                A|22:CE (LYS)        
            80.00                A|181:OE1 (GLU)      
            80.00                B|181:OE1 (GLU)      
            77.84                A|260:CE (MET)       
            77.84                B|260:CE (MET)       
            77.55                B|26:OE1 (GLU)       
            77.55                A|26:OE1 (GLU)       
            71.63                B|178:OE2 (GLU)      
            70.97                A|35:NE2 (GLN)       
            70.97                B|35:NE2 (GLN)       
            70.66                B|181:CD (GLU)       
            70.66                A|181:CD (GLU)       
            67.98                B|178:CD (GLU)       
            63.83                A|7:O (THR)          
            63.65                B|234:CE (LYS)       
            63.65                A|234:CE (LYS)       
            62.79                B|178:OE1 (GLU)      
            62.70                A|183:O (SER)        
            62.23                B|63:OE1 (GLN)       
            62.23                A|63:OE1 (GLN)       
            61.65                B|63:NE2 (GLN)       
            61.65                A|63:NE2 (GLN)       
            61.63                A|234:NZ (LYS)       
            61.63                B|234:NZ (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.221
        21.9     A|90:CG(PRO)        
        19.5     A|90:O(PRO)         
        16.4     A|187:CD(PRO)       
        15.2     A|186:C(HIS)        
        15.1     A|90:C(PRO)         
        14.7     A|186:O(HIS)        
        14.5     A|38:CB(PRO)        
        12.8     B|222:O(PHE)        
        12.1     A|187:N(PRO)        
        12.0     A|217:O(GLU)        
        11.9     A|86:O(ASP)         
        11.7     A|186:CA(HIS)       
        11.5     B|90:CD(PRO)        
        10.8     A|187:CA(PRO)       
        10.4     B|9:CA(ARG)         
         9.9     A|90:CA(PRO)        
         9.6     B|215:C(LEU)        
         9.5     A|90:CD(PRO)        
         9.5     B|9:NH2(ARG)        
         9.4     B|9:CG(ARG)         
         9.3     A|90:CB(PRO)        
         9.2     A|89:CG(GLU)        
         9.2     A|86:N(ASP)         
         9.1     A|186:N(HIS)        
         9.1     B|215:CB(LEU)       
         9.0     A|215:CD2(LEU)      
         8.9     B|218:O(GLU)        
         8.8     B|187:CA(PRO)       
         8.7     A|185:C(THR)        
         8.3     A|205:N(GLN)        
         8.2     A|187:C(PRO)        
         8.2     A|87:O(PRO)         
         8.2     A|87:C(PRO)         
         8.0     B|93:O(LEU)         
         8.0     B|214:O(SER)        
         8.0     B|215:O(LEU)        
         7.8     B|186:C(HIS)        
         7.8     B|215:CA(LEU)       
         7.7     B|155:C(TRP)        
         7.7     B|122:N(LYS)        
         7.6     A|205:CA(GLN)       
         7.6     B|205:N(GLN)        
         7.6     B|89:CA(GLU)        
         7.6     A|10:CD(PRO)        
         7.5     A|247:CD2(LEU)      
         7.5     A|85:C(ASN)         
         7.4     A|86:CA(ASP)        
         7.4     A|204:O(ILE)        
         7.3     A|89:CA(GLU)        
         7.2     B|187:N(PRO)        
         7.2     B|86:CA(ASP)        
         7.2     B|185:O(THR)        
         7.2     B|186:O(HIS)        
         7.1     B|243:CG1(VAL)      
         7.0     A|188:N(VAL)        
         7.0     B|122:CA(LYS)       
         6.9     B|218:N(GLU)        
         6.9     A|204:C(ILE)        
         6.9     B|219:CB(THR)       
         6.9     B|219:O(THR)        
         6.8     A|204:CG2(ILE)      
         6.7     B|9:CB(ARG)         
         6.7     B|10:CD(PRO)        
         6.6     A|89:O(GLU)         
         6.6     B|204:C(ILE)        
         6.6     B|90:CA(PRO)        
         6.5     A|216:O(PRO)        
         6.5     B|186:CA(HIS)       
         6.4     A|216:C(PRO)        
         6.3     B|223:CB(MET)       
         6.2     B|9:CZ(ARG)         
         6.2     B|10:C(PRO)         
         6.2     B|222:C(PHE)        
         6.1     B|204:O(ILE)        
         6.1     B|18:CA(VAL)        
         6.0     B|89:CB(GLU)        
         6.0     A|93:O(LEU)         
         5.9     B|89:CG(GLU)        
         5.9     A|57:CG2(ILE)       
         5.8     B|9:CD(ARG)         
         5.8     A|215:CA(LEU)       
         5.7     A|58:CD2(LEU)       
         5.7     B|247:CD1(LEU)      
         5.7     A|109:CA(LEU)       
         5.7     A|218:C(GLU)        
         5.6     B|184:CG(ARG)       
         5.6     A|9:CA(ARG)         
         5.6     B|87:CA(PRO)        
         5.6     A|87:CB(PRO)        
         5.5     A|91:O(SER)         
         5.5     B|188:CA(VAL)       
         5.5     A|242:C(THR)        
         5.5     A|10:C(PRO)         
         5.4     B|86:CB(ASP)        
         5.3     B|57:CG2(ILE)       
         5.3     B|218:C(GLU)        
         5.2     A|94:CB(GLU)        
         5.2     A|84:C(VAL)         
         5.1     B|93:C(LEU)         
         5.1     B|187:CD(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
