 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0111       0.567      3028.99       0.642
     ANGL bond angles (degs)        6406       2.000        1.43       0.896     10292.35       1.607
     TORS split-harmonic tors       1049       0.000       23.50       1.501         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.50                  3247.07       3.095
     TRIG.onal planes (angs)         110       2.000      0.0099       0.497        54.41       0.495
     PLAN general plane (angs)       666       5.000      0.0189       0.946      2982.98       4.479
     BCORrelations (angs*2)         4718      20.000       1.539       0.263      6510.79       1.380
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5254       4.000                             37063.87
     CHIRAL (gelly semiharmon)       584       5.000                                30.86
     SIM similarity restraint for NCS and/or TARGET                               6986.85
     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                           3.72 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.0 sigs     1.70 Angs A|187:CB=CG (PRO)
 WARNING:        11 bond angles.  Worst is     7.6 sigs    96.78 degs B|9:CA=CB=CG (ARG)
 WARNING:         1 planes.       Worst is     5.9 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     7.0 sigs     2.04 Angs A|90:O=CG (PRO)

 Weighted rms      0.0111         1.435  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.702       1.506      -0.196       0.039      -5.035    A|187:CB=CG (PRO)
       1.428       1.336      -0.092       0.023      -4.017    A|185:C(THR)=A|186:N(HIS)
       1.420       1.515       0.095       0.025       3.808    B|9:CG=CD (ARG)
       1.598       1.524      -0.074       0.020      -3.703    A|187:CA=C (PRO)
       1.461       1.535       0.074       0.022       3.362    B|9:CA=CB (ARG)
       1.613       1.521      -0.092       0.029      -3.183    B|215:CB=CG (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      96.779     113.400      16.621       2.200       7.555    B|9:CA=CB=CG (ARG)
     138.223     121.700     -16.523       2.500      -6.609    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      93.333     111.000      17.667       2.700       6.543    A|186:N=CA=C (HIS)
      98.424     111.800      13.376       2.100       6.370    B|9:CG=CD=NE (ARG)
      94.247     111.000      16.753       2.700       6.205    B|218:N=CA=C (GLU)
     121.415     110.600     -10.815       1.800      -6.008    B|89:N=CA=CB (GLU)
     136.427     121.700     -14.727       2.500      -5.891    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     125.372     111.000     -14.372       2.700      -5.323    B|122:N=CA=C (LYS)
     131.865     117.100     -14.765       2.800      -5.273    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.478     117.100     -14.378       2.800      -5.135    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      97.399     111.000      13.601       2.700       5.037    B|222:N=CA=C (PHE)
     138.747     127.000     -11.747       2.400      -4.894    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      97.960     111.000      13.040       2.700       4.830    B|185:N=CA=C (THR)
     102.339     110.600       8.261       1.800       4.590    B|94:N=CA=CB (GLU)
     102.369     110.600       8.231       1.800       4.573    A|205:N=CA=CB (GLN)
     100.610     112.000      11.390       2.500       4.556    A|90:CB=CA=C (PRO)
     133.061     121.700     -11.361       2.500      -4.544    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     126.047     119.300      -6.747       1.500      -4.498    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     132.684     121.700     -10.984       2.500      -4.394    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     122.809     111.000     -11.809       2.700      -4.374    B|86:N=CA=C (ASP)
     102.834     110.600       7.766       1.800       4.315    B|205:N=CA=CB (GLN)
      99.370     111.000      11.630       2.700       4.307    B|155:N=CA=C (TRP)
     100.938     112.100      11.162       2.600       4.293    A|90:N=CA=C (PRO)
     100.947     112.100      11.153       2.600       4.290    A|216:N=CA=C (PRO)
     132.264     121.700     -10.564       2.500      -4.225    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     132.232     121.700     -10.532       2.500      -4.213    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     118.135     110.200      -7.935       1.900      -4.176    B|215:CB=CA=C (LEU)
     132.044     121.700     -10.344       2.500      -4.138    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     122.848     110.500     -12.348       3.000      -4.116    B|104:CD1=CG=CD2 (LEU)
      96.287     104.000       7.713       1.900       4.060    A|90:CA=CB=CG (PRO)
     131.693     121.700      -9.993       2.500      -3.997    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     131.628     121.700      -9.928       2.500      -3.971    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     113.797     121.100       7.303       1.900       3.844    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     127.859     117.100     -10.759       2.800      -3.843    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     121.315     111.000     -10.315       2.700      -3.820    A|147:N=CA=C (LYS)
     117.462     110.600      -6.862       1.800      -3.812    A|9:N=CA=CB (ARG)
     131.107     121.700      -9.407       2.500      -3.763    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     112.243     120.100       7.857       2.100       3.742    A|186:CA=C=O (HIS)
     130.950     121.700      -9.250       2.500      -3.700    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.874     121.700      -9.174       2.500      -3.669    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     120.886     111.000      -9.886       2.700      -3.661    B|147:N=CA=C (LYS)
     130.807     121.700      -9.107       2.500      -3.643    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
      97.895     104.800       6.905       1.900       3.634    B|90:CA=CB=CG (PRO)
     130.677     121.700      -8.977       2.500      -3.591    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
      99.539     103.800       4.261       1.200       3.551    A|187:CG=CD=N (PRO)
     130.535     121.700      -8.835       2.500      -3.534    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     106.635     111.500       4.865       1.400       3.475    A|187:CA=N=CD (PRO)
      99.184     103.300       4.116       1.200       3.430    B|187:N=CA=CB (PRO)
     120.896     113.400      -7.496       2.200      -3.407    A|234:CA=CB=CG (LYS)
     116.754     110.300      -6.454       1.900      -3.397    A|154:N=CA=CB (THR)
     130.152     121.700      -8.452       2.500      -3.381    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     114.681     121.100       6.419       1.900       3.379    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.036     115.300      -7.736       2.300      -3.363    B|215:CA=CB=CG (LEU)
     120.674     111.600      -9.074       2.700      -3.361    B|7:CB=CA=C (THR)
     129.310     122.300      -7.010       2.100      -3.338    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     113.257     120.600       7.343       2.200       3.338    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     129.966     121.700      -8.266       2.500      -3.307    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     119.843     111.000      -8.843       2.700      -3.275    B|186:N=CA=C (HIS)
     116.947     110.400      -6.547       2.000      -3.273    B|89:CB=CA=C (GLU)
     102.195     111.000       8.805       2.700       3.261    B|37:N=CA=C (ARG)
     102.195     111.000       8.805       2.700       3.261    A|86:N=CA=C (ASP)
     116.533     111.000      -5.533       1.700      -3.255    B|104:CB=CG=CD1 (LEU)
     119.786     111.000      -8.786       2.700      -3.254    B|188:N=CA=C (VAL)
     129.787     121.700      -8.087       2.500      -3.235    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     120.486     113.400      -7.086       2.200      -3.221    B|89:CA=CB=CG (GLU)
     102.326     111.000       8.674       2.700       3.213    A|37:N=CA=C (ARG)
     105.541     114.200       8.659       2.700       3.207    B|94:CB=CG=CD (GLU)
     124.110     119.300      -4.810       1.500      -3.207    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     119.000     113.600      -5.400       1.700      -3.176    A|186:CA=CB=CG (HIS)
     125.983     117.100      -8.883       2.800      -3.172    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     122.723     114.200      -8.523       2.700      -3.157    B|89:CB=CG=CD (GLU)
     116.667     110.400      -6.267       2.000      -3.134    B|146:CB=CA=C (GLU)
     129.493     121.700      -7.793       2.500      -3.117    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     107.340     111.700       4.360       1.400       3.114    B|187:CA=N=CD (PRO)
     115.192     121.100       5.908       1.900       3.109    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     104.670     111.500       6.830       2.200       3.105    B|188:N=CA=CB (VAL)
     125.741     117.100      -8.641       2.800      -3.086    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     104.243     110.400       6.157       2.000       3.079    A|13:CB=CA=C (GLU)
     129.374     121.700      -7.674       2.500      -3.070    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     105.101     110.600       5.499       1.800       3.055    A|218:N=CA=CB (GLU)
     120.073     113.400      -6.673       2.200      -3.033    B|120:CA=CB=CG (ASP)
     119.733     111.600      -8.133       2.700      -3.012    B|185:CB=CA=C (THR)
     120.021     113.400      -6.621       2.200      -3.009    A|205:CA=CB=CG (GLN)
     122.084     128.400       6.316       2.100       3.008    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.968      90.000      85.032      20.000       4.252    B|81:CA=CB=CG=CD1 (PHE)
       6.337      90.000      83.663      20.000       4.183    A|81:CA=CB=CG=CD1 (PHE)
       9.519      90.000      80.481      20.000       4.024    B|53:CA=CB=CG=CD1 (TRP)
     119.975      60.000     -59.975      15.000      -3.998    B|220:CA=CB=CG=SD (MET)
      10.392      90.000      79.608      20.000       3.980    A|53:CA=CB=CG=CD1 (TRP)
     119.493      60.000     -59.493      15.000      -3.966    B|154:N=CA=CB=CG2 (THR)
    -118.515     -60.000      58.515      15.000       3.901    B|184:CB=CG=CD=NE (ARG)
     117.948      60.000     -57.948      15.000      -3.863    B|260:CA=CB=CG=SD (MET)
     122.248     180.000      57.752      15.000       3.850    B|57:N=CA=CB=CG2 (ILE)
    -117.498     -60.000      57.498      15.000       3.833    A|181:N=CA=CB=CG (GLU)
      13.428      90.000      76.572      20.000       3.829    A|139:CA=CB=CG=CD1 (TYR)
      14.251      90.000      75.749      20.000       3.787    B|139:CA=CB=CG=CD1 (TYR)
     123.455     180.000      56.545      15.000       3.770    A|289:CA=CB=CG=CD2 (LEU)
    -123.633    -180.000     -56.367      15.000      -3.758    B|9:N=CA=CB=CG (ARG)
    -123.962    -180.000     -56.038      15.000      -3.736    A|223:N=CA=CB=CG (MET)
     124.602     180.000      55.398      15.000       3.693    B|289:CA=CB=CG=CD2 (LEU)
    -124.731    -180.000     -55.269      15.000      -3.685    A|58:CA=CB=CG=CD2 (LEU)
     114.927      60.000     -54.927      15.000      -3.662    A|89:CA=CB=CG=CD (GLU)
    -125.284    -180.000     -54.716      15.000      -3.648    A|106:CA=CB=CG=CD (LYS)
    -125.308    -180.000     -54.692      15.000      -3.646    B|287:N=CA=CB=SG (CYS)
     125.944     180.000      54.056      15.000       3.604    A|111:CA=CB=CG=CD2 (LEU)
     113.775      60.000     -53.775      15.000      -3.585    B|217:N=CA=CB=CG (GLU)
    -126.295    -180.000     -53.705      15.000      -3.580    A|287:N=CA=CB=SG (CYS)
    -113.128     -60.000      53.128      15.000       3.542    A|93:CA=CB=CG=CD2 (LEU)
     127.039     180.000      52.961      15.000       3.531    B|111:CA=CB=CG=CD2 (LEU)
    -112.875     -60.000      52.875      15.000       3.525    A|184:CB=CG=CD=NE (ARG)
    -112.835     -60.000      52.835      15.000       3.522    A|220:N=CA=CB=CG (MET)
    -128.218    -180.000     -51.782      15.000      -3.452    A|289:N=CA=CB=CG (LEU)
    -128.420    -180.000     -51.580      15.000      -3.439    B|289:N=CA=CB=CG (LEU)
    -129.604    -180.000     -50.396      15.000      -3.360    B|242:N=CA=CB=CG2 (THR)
    -129.646    -180.000     -50.354      15.000      -3.357    A|182:CA=CB=CG=CD2 (LEU)
     129.770     180.000      50.230      15.000       3.349    A|204:N=CA=CB=CG2 (ILE)
     129.942     180.000      50.058      15.000       3.337    B|217:CA=CB=CG=CD (GLU)
    -109.968     -60.000      49.968      15.000       3.331    B|31:N=CA=CB=CG (LEU)
    -109.866     -60.000      49.866      15.000       3.324    B|12:N=CA=CB=CG (LEU)
    -109.225     -60.000      49.225      15.000       3.282    A|206:CB=CG=CD=CE (LYS)
    -130.785    -180.000     -49.215      15.000      -3.281    A|60:N=CA=CB=CG (MET)
    -155.297     -90.000      65.297      20.000       3.265    A|186:CA=CB=CG=ND1 (HIS)
    -131.165    -180.000     -48.835      15.000      -3.256    B|182:CA=CB=CG=CD2 (LEU)
    -131.203    -180.000     -48.797      15.000      -3.253    B|60:N=CA=CB=CG (MET)
    -131.349    -180.000     -48.651      15.000      -3.243    A|275:CA=CB=CG=CD (ARG)
      11.617      60.000      48.383      15.000       3.226    A|230:CB=CG=CD=CE (LYS)
    -108.150     -60.000      48.150      15.000       3.210    B|206:CB=CG=CD=CE (LYS)
     132.190     180.000      47.810      15.000       3.187    A|94:CA=CB=CG=CD (GLU)
     132.545     180.000      47.455      15.000       3.164    B|94:CA=CB=CG=CD (GLU)
    -132.682    -180.000     -47.318      15.000      -3.155    B|275:CA=CB=CG=CD (ARG)
    -107.135     -60.000      47.135      15.000       3.142    B|209:N=CA=CB=CG (GLU)
    -107.124     -60.000      47.124      15.000       3.142    B|181:N=CA=CB=CG (GLU)
    -106.572     -60.000      46.572      15.000       3.105    A|209:N=CA=CB=CG (GLU)
    -106.524     -60.000      46.524      15.000       3.102    B|41:CA=CB=CG=CD2 (LEU)
     106.420      60.000     -46.420      15.000      -3.095    B|209:CA=CB=CG=CD (GLU)
     133.588     180.000      46.412      15.000       3.094    A|234:N=CA=CB=CG (LYS)
    -133.635    -180.000     -46.365      15.000      -3.091    B|58:CA=CB=CG=CD2 (LEU)
      13.665      60.000      46.335      15.000       3.089    B|215:N=CA=CB=CG (LEU)
    -106.312     -60.000      46.312      15.000       3.087    B|9:CB=CG=CD=NE (ARG)
    -106.146     -60.000      46.146      15.000       3.076    B|181:CA=CB=CG=CD (GLU)
     106.009      60.000     -46.009      15.000      -3.067    A|209:CA=CB=CG=CD (GLU)
     105.957      60.000     -45.957      15.000      -3.064    A|204:CA=CB=CG1=CD1 (ILE)
      14.131      60.000      45.869      15.000       3.058    B|230:CG=CD=CE=NZ (LYS)
    -105.777     -60.000      45.777      15.000       3.052    A|41:CA=CB=CG=CD2 (LEU)
     -14.779     -60.000     -45.221      15.000      -3.015    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
       0.119       0.020       5.928    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.071       0.020       3.564    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.071       0.020       3.546    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.067       0.020       3.348    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.066       0.020       3.324    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.063       0.020       3.127    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.062       0.020       3.095    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
       2.039       3.440       1.401       0.200       7.006    A|90:O=CG (PRO)
       2.398       3.520       1.122       0.200       5.608    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.827       3.880       1.053       0.200       5.266    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.343       3.370       1.027       0.200       5.135    A|90:C=CG (PRO)
       2.646       3.670       1.024       0.200       5.119    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.507       3.470       0.963       0.200       4.815    B|218:O(GLU)=B|219:CB(THR)
       2.083       3.040       0.957       0.200       4.787    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)
       2.126       3.040       0.914       0.200       4.568    B|214:O(SER)=B|215:O(LEU)
       2.381       3.270       0.889       0.200       4.444    A|185:C(THR)=A|186:O(HIS)
       2.953       3.840       0.887       0.200       4.434    B|89:CG(GLU)=B|90:CD(PRO)
       2.954       3.840       0.886       0.200       4.432    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.981       3.860       0.879       0.200       4.395    A|201:CG(LYS)=A|220:CE(MET)
       2.983       3.860       0.877       0.200       4.383    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.021       3.880       0.859       0.200       4.296    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.714       3.570       0.856       0.200       4.279    B|18:CA(VAL)=B|19:CD(PRO)
       2.189       3.040       0.851       0.200       4.256    B|185:O(THR)=B|186:O(HIS)
       2.679       3.520       0.841       0.200       4.206    B|184:CG=NH1 (ARG)
       2.704       3.540       0.836       0.200       4.180    A|204:CG2(ILE)=A|205:N(GLN)
       2.214       3.040       0.826       0.200       4.130    A|86:O(ASP)=A|89:O(GLU)
       2.453       3.270       0.817       0.200       4.084    A|86:O(ASP)=A|87:C(PRO)
       2.229       3.040       0.811       0.200       4.056    A|216:O(PRO)=A|217:O(GLU)
       3.052       3.840       0.788       0.200       3.941    B|86:CB(ASP)=B|90:CD(PRO)
       3.083       3.860       0.777       0.200       3.884    A|187:CD(PRO)=A|188:CG2(VAL)
       2.745       3.520       0.775       0.200       3.873    A|187:CD(PRO)=A|188:N(VAL)
       2.667       3.440       0.773       0.200       3.863    A|93:O(LEU)=A|94:CB(GLU)
       2.761       3.520       0.759       0.200       3.796    B|9:N(ARG)=B|10:CD(PRO)
       2.845       3.600       0.755       0.200       3.777    A|89:CA(GLU)=A|90:CA(PRO)
       3.087       3.840       0.753       0.200       3.767    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.087       3.840       0.753       0.200       3.763    B|19:CG(PRO)=B|170:CA(GLY)
       2.768       3.520       0.752       0.200       3.762    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.801       3.540       0.739       0.200       3.696    B|204:CG2(ILE)=B|205:N(GLN)
       2.461       3.190       0.729       0.200       3.644    A|90:O=CB (PRO)
       2.813       3.540       0.727       0.200       3.633    B|122:CB=CE (LYS)
       2.863       3.590       0.727       0.200       3.633    B|111:CA=CD1 (LEU)
       2.800       3.520       0.720       0.200       3.602    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.870       3.590       0.720       0.200       3.598    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       3.571    A|186:N=O (HIS)
       2.726       3.440       0.714       0.200       3.570    A|214:O(SER)=A|216:CD(PRO)
       2.567       3.270       0.703       0.200       3.516    A|90:O(PRO)=A|91:C(SER)
       2.890       3.590       0.700       0.200       3.499    A|215:CA=CD2 (LEU)
       2.820       3.520       0.700       0.200       3.498    A|9:N(ARG)=A|10:CD(PRO)
       3.184       3.880       0.696       0.200       3.479    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.880       3.570       0.690       0.200       3.451    A|37:CA(ARG)=A|38:CD(PRO)
       2.681       3.370       0.689       0.200       3.446    A|90:C=CD (PRO)
       3.183       3.870       0.687       0.200       3.435    B|215:CB(LEU)=B|216:CA(PRO)
       2.590       3.270       0.680       0.200       3.400    A|217:O(GLU)=A|218:C(GLU)
       2.543       3.220       0.677       0.200       3.383    B|89:O(GLU)=B|90:CA(PRO)
       2.995       3.670       0.675       0.200       3.374    B|215:CB(LEU)=B|216:C(PRO)
       3.186       3.860       0.674       0.200       3.371    A|215:CD2(LEU)=A|220:CG(MET)
       2.377       3.040       0.663       0.200       3.316    B|92:O(GLY)=B|93:O(LEU)
       2.729       3.390       0.661       0.200       3.303    B|57:C=CG2 (ILE)
       2.615       3.270       0.655       0.200       3.273    B|214:O(SER)=B|215:C(LEU)
       2.916       3.570       0.654       0.200       3.271    A|86:CA(ASP)=A|87:CD(PRO)
       2.939       3.590       0.651       0.200       3.256    B|289:CA=CD1 (LEU)
       2.920       3.570       0.650       0.200       3.250    B|37:CA(ARG)=B|38:CD(PRO)
       2.948       3.590       0.642       0.200       3.210    A|289:CA=CD1 (LEU)
       2.099       2.740       0.641       0.200       3.204    B|14:OH(TYR)=B|166:OE2(GLU)
       2.710       3.350       0.640       0.200       3.199    A|85:CG(ASN)=A|86:N(ASP)
       2.732       3.370       0.638       0.200       3.189    A|187:C=CD (PRO)
       2.106       2.740       0.634       0.200       3.168    A|14:OH(TYR)=A|166:OE2(GLU)
       2.407       3.040       0.633       0.200       3.164    A|86:O(ASP)=A|87:O(PRO)
       2.809       3.440       0.631       0.200       3.157    A|23:O(TYR)=A|85:CB(ASN)
       2.641       3.270       0.629       0.200       3.147    A|85:O(ASN)=A|86:CG(ASP)
       2.642       3.270       0.628       0.200       3.139    B|93:O(LEU)=B|94:C(GLU)
       2.963       3.590       0.627       0.200       3.136    B|31:CA=CD2 (LEU)
       2.947       3.570       0.623       0.200       3.116    B|9:CA(ARG)=B|10:CD(PRO)
       2.967       3.590       0.623       0.200       3.114    B|12:CA=CD2 (LEU)
       2.839       3.460       0.621       0.200       3.106    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.419       3.040       0.621       0.200       3.106    A|85:O(ASN)=A|86:OD1(ASP)
       3.052       3.670       0.618       0.200       3.089    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.842       3.460       0.618       0.200       3.088    B|185:O=CG2 (THR)
       2.659       3.270       0.611       0.200       3.056    A|216:C(PRO)=A|217:O(GLU)
       2.960       3.570       0.610       0.200       3.048    A|18:CA(VAL)=A|19:CD(PRO)
       2.983       3.590       0.607       0.200       3.036    B|104:CA=CD1 (LEU)
       2.935       3.540       0.605       0.200       3.023    A|230:CB=CE (LYS)
       2.857       3.460       0.603       0.200       3.015    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)
             6.20                B|178:O (GLU)        
             5.12                B|207:C (ILE)        
             5.01                B|207:O (ILE)        
             4.75                A|183:CB (SER)       
             4.61                B|283:NZ (LYS)       
             4.59                A|283:NZ (LYS)       
             4.53                B|207:CD1 (ILE)      
             4.51                A|183:OG (SER)       
             4.49                B|178:CB (GLU)       
             4.28                A|156:N (ASP)        
             4.27                B|207:CG1 (ILE)      
             4.21                B|156:N (ASP)        
             4.10                B|207:CA (ILE)       
             3.35                B|207:CB (ILE)       
             3.27                B|178:C (GLU)        
             3.21                A|7:C (THR)          
             3.20                B|207:CG2 (ILE)      
             3.20                A|183:CA (SER)       
             3.19                A|183:C (SER)        
             3.11                A|7:O (THR)          
             3.02                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)      
            90.27                A|177:NE2 (GLN)      
            90.27                B|177:NE2 (GLN)      
            89.69                A|35:OE1 (GLN)       
            89.69                B|35:OE1 (GLN)       
            89.62                B|234:CG (LYS)       
            89.62                A|234:CG (LYS)       
            88.97                B|177:OE1 (GLN)      
            88.97                A|177:OE1 (GLN)      
            87.71                A|22:CG (LYS)        
            87.71                B|22:CG (LYS)        
            86.84                A|104:CD2 (LEU)      
            86.84                B|104:CD2 (LEU)      
            86.67                B|104:CD1 (LEU)      
            86.67                A|104:CD1 (LEU)      
            85.80                B|260:CG (MET)       
            85.80                A|260:CG (MET)       
            85.68                A|154:OG1 (THR)      
            85.68                B|154:OG1 (THR)      
            83.20                B|26:OE2 (GLU)       
            83.20                A|26:OE2 (GLU)       
            82.91                A|234:CD (LYS)       
            82.91                B|234:CD (LYS)       
            82.01                B|22:CE (LYS)        
            82.01                A|22:CE (LYS)        
            80.01                A|181:OE1 (GLU)      
            80.01                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)      
            70.98                A|35:NE2 (GLN)       
            70.98                B|35:NE2 (GLN)       
            70.63                B|181:CD (GLU)       
            70.63                A|181:CD (GLU)       
            67.97                B|178:CD (GLU)       
            64.03                A|7:O (THR)          
            63.64                B|234:CE (LYS)       
            63.64                A|234:CE (LYS)       
            62.80                B|178:OE1 (GLU)      
            62.78                A|183:O (SER)        
            62.38                B|63:OE1 (GLN)       
            62.38                A|63:OE1 (GLN)       
            61.59                B|63:NE2 (GLN)       
            61.59                A|63:NE2 (GLN)       
            61.56                B|234:NZ (LYS)       
            61.56                A|234:NZ (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.181
        21.9     A|90:CG(PRO)        
        19.3     A|90:O(PRO)         
        16.4     A|187:CD(PRO)       
        15.3     A|186:C(HIS)        
        15.0     A|90:C(PRO)         
        14.9     A|186:O(HIS)        
        14.8     A|38:CB(PRO)        
        12.9     B|222:O(PHE)        
        12.2     A|187:N(PRO)        
        12.1     A|217:O(GLU)        
        11.9     A|86:O(ASP)         
        11.8     A|186:CA(HIS)       
        11.0     A|187:CA(PRO)       
        10.9     B|90:CD(PRO)        
        10.2     B|9:CA(ARG)         
         9.8     A|90:CA(PRO)        
         9.7     B|9:NH2(ARG)        
         9.6     B|215:C(LEU)        
         9.5     A|90:CD(PRO)        
         9.4     A|89:CG(GLU)        
         9.2     B|9:CG(ARG)         
         9.2     A|90:CB(PRO)        
         9.2     A|186:N(HIS)        
         9.1     A|215:CD2(LEU)      
         9.1     A|86:N(ASP)         
         9.0     B|215:CB(LEU)       
         8.9     B|218:O(GLU)        
         8.7     A|185:C(THR)        
         8.6     B|187:CA(PRO)       
         8.3     A|205:N(GLN)        
         8.2     A|87:O(PRO)         
         8.1     A|187:C(PRO)        
         8.0     B|93:O(LEU)         
         8.0     B|215:O(LEU)        
         7.9     A|87:C(PRO)         
         7.9     B|214:O(SER)        
         7.8     B|215:CA(LEU)       
         7.7     B|122:N(LYS)        
         7.7     B|155:C(TRP)        
         7.7     B|205:N(GLN)        
         7.6     A|205:CA(GLN)       
         7.6     B|186:C(HIS)        
         7.5     A|247:CD2(LEU)      
         7.5     A|10:CD(PRO)        
         7.5     A|86:CA(ASP)        
         7.4     A|85:C(ASN)         
         7.4     A|204:O(ILE)        
         7.3     B|89:CA(GLU)        
         7.2     B|187:N(PRO)        
         7.2     A|89:CA(GLU)        
         7.2     B|185:O(THR)        
         7.2     B|86:CA(ASP)        
         7.1     B|243:CG1(VAL)      
         7.0     A|204:C(ILE)        
         7.0     B|186:O(HIS)        
         7.0     B|122:CA(LYS)       
         7.0     A|188:N(VAL)        
         7.0     B|218:N(GLU)        
         6.9     B|219:O(THR)        
         6.9     B|219:CB(THR)       
         6.8     A|204:CG2(ILE)      
         6.7     B|204:C(ILE)        
         6.5     A|89:O(GLU)         
         6.5     A|216:O(PRO)        
         6.5     B|9:CB(ARG)         
         6.5     B|10:CD(PRO)        
         6.5     B|9:CZ(ARG)         
         6.4     B|186:CA(HIS)       
         6.3     A|216:C(PRO)        
         6.3     B|223:CB(MET)       
         6.2     B|10:C(PRO)         
         6.2     B|204:O(ILE)        
         6.2     B|222:C(PHE)        
         6.2     B|18:CA(VAL)        
         6.0     A|93:O(LEU)         
         5.9     B|89:CG(GLU)        
         5.9     B|90:CA(PRO)        
         5.9     A|57:CG2(ILE)       
         5.8     B|247:CD1(LEU)      
         5.7     A|58:CD2(LEU)       
         5.7     A|215:CA(LEU)       
         5.7     B|89:CB(GLU)        
         5.7     B|9:CD(ARG)         
         5.7     A|109:CA(LEU)       
         5.7     A|87:CB(PRO)        
         5.7     B|184:CG(ARG)       
         5.6     A|218:C(GLU)        
         5.6     A|9:CA(ARG)         
         5.6     A|242:C(THR)        
         5.6     A|91:O(SER)         
         5.5     B|87:CA(PRO)        
         5.5     A|10:C(PRO)         
         5.4     B|188:CA(VAL)       
         5.3     B|57:CG2(ILE)       
         5.3     B|86:CB(ASP)        
         5.2     B|218:C(GLU)        
         5.2     A|94:CB(GLU)        
         5.1     B|93:C(LEU)         
         5.1     A|219:N(THR)        
         5.1     A|84:C(VAL)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
