 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0121       0.616      3584.93       0.760
     ANGL bond angles (degs)        6406       2.000        1.47       0.919     10830.65       1.691
     TORS split-harmonic tors       1049       0.000       23.55       1.505         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.55                  3258.20       3.106
     TRIG.onal planes (angs)         110       2.000      0.0110       0.551        66.72       0.607
     PLAN general plane (angs)       666       5.000      0.0192       0.961      3073.25       4.614
     BCORrelations (angs*2)         4718      20.000       1.559       0.266      6679.87       1.416
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5243       4.000                             37939.54
     CHIRAL (gelly semiharmon)       584       5.000                                33.92
     SIM similarity restraint for NCS and/or TARGET                               7060.31
     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                           3.81 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     6.4 sigs     1.75 Angs A|187:CB=CG (PRO)
 WARNING:        17 bond angles.  Worst is     7.2 sigs   139.71 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     5.4 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         6 idealD contacts. Worst     7.5 sigs     1.95 Angs A|90:O=CG (PRO)

 Weighted rms      0.0121         1.472  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.754       1.506      -0.248       0.039      -6.365    A|187:CB=CG (PRO)
       1.743       1.495      -0.248       0.050      -4.967    B|90:CB=CG (PRO)
       1.405       1.515       0.110       0.025       4.413    B|9:CG=CD (ARG)
       1.438       1.535       0.097       0.022       4.390    B|9:CA=CB (ARG)
       1.635       1.525      -0.110       0.026      -4.239    B|215:CA=C (LEU)
       1.608       1.524      -0.084       0.020      -4.202    B|187:CA=C (PRO)
       1.411       1.521       0.110       0.027       4.067    B|9:CB=CG (ARG)
       1.391       1.460       0.069       0.017       4.058    B|9:CD=NE (ARG)
       1.421       1.336      -0.085       0.023      -3.693    A|185:C(THR)=A|186:N(HIS)
       1.387       1.459       0.072       0.020       3.588    A|91:N=CA (SER)
       1.425       1.474       0.049       0.014       3.471    B|90:CD=N (PRO)
       1.591       1.524      -0.067       0.020      -3.359    A|187:CA=C (PRO)
       1.613       1.521      -0.092       0.029      -3.177    B|215:CB=CG (LEU)
       1.397       1.459       0.062       0.020       3.118    A|89:N=CA (GLU)
       1.595       1.512      -0.083       0.027      -3.089    A|90:CG=CD (PRO)
       1.406       1.336      -0.070       0.023      -3.051    B|90:C(PRO)=B|91:N(SER)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     139.710     121.700     -18.010       2.500      -7.204    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      97.632     113.400      15.768       2.200       7.167    B|9:CA=CB=CG (ARG)
      94.007     111.000      16.993       2.700       6.294    A|186:N=CA=C (HIS)
      94.265     111.000      16.735       2.700       6.198    B|218:N=CA=C (GLU)
      98.957     111.800      12.843       2.100       6.116    B|9:CG=CD=NE (ARG)
     136.913     121.700     -15.213       2.500      -6.085    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.006     110.600     -10.406       1.800      -5.781    B|89:N=CA=CB (GLU)
     133.110     117.100     -16.010       2.800      -5.718    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      96.000     111.000      15.000       2.700       5.556    B|185:N=CA=C (THR)
      98.144     112.000      13.856       2.500       5.542    A|90:CB=CA=C (PRO)
     120.150     110.200      -9.950       1.900      -5.237    B|215:CB=CA=C (LEU)
     125.135     111.000     -14.135       2.700      -5.235    B|122:N=CA=C (LYS)
     139.339     127.000     -12.339       2.400      -5.141    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.219     117.100     -14.119       2.800      -5.043    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.545     110.600       9.055       1.800       5.031    B|94:N=CA=CB (GLU)
     120.432     110.400     -10.032       2.000      -5.016    B|89:CB=CA=C (GLU)
     124.531     111.000     -13.531       2.700      -5.012    B|86:N=CA=C (ASP)
      97.505     111.000      13.495       2.700       4.998    B|222:N=CA=C (PHE)
     134.003     121.700     -12.303       2.500      -4.921    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     126.043     115.300     -10.743       2.300      -4.671    B|215:CA=CB=CG (LEU)
     133.324     121.700     -11.624       2.500      -4.649    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     100.097     112.100      12.003       2.600       4.616    A|90:N=CA=C (PRO)
     133.096     121.700     -11.396       2.500      -4.559    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.527     110.600       8.073       1.800       4.485    B|205:N=CA=CB (GLN)
     102.544     110.600       8.056       1.800       4.476    A|205:N=CA=CB (GLN)
     132.888     121.700     -11.188       2.500      -4.475    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     112.749     121.100       8.351       1.900       4.395    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.321     111.000      11.679       2.700       4.325    B|155:N=CA=C (TRP)
     112.969     121.100       8.131       1.900       4.280    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      96.806     103.200       6.394       1.500       4.263    B|187:CG=CD=N (PRO)
     101.122     112.100      10.978       2.600       4.222    A|216:N=CA=C (PRO)
     123.033     110.500     -12.533       3.000      -4.178    B|104:CD1=CG=CD2 (LEU)
     131.957     121.700     -10.257       2.500      -4.103    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.823     121.700     -10.123       2.500      -4.049    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     122.483     111.600     -10.883       2.700      -4.031    B|185:CB=CA=C (THR)
     113.507     121.100       7.593       1.900       3.996    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
      96.538     104.000       7.462       1.900       3.927    A|90:CA=CB=CG (PRO)
      98.588     103.300       4.712       1.200       3.926    A|87:N=CA=CB (PRO)
     131.356     121.700      -9.656       2.500      -3.862    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     121.428     111.000     -10.428       2.700      -3.862    A|147:N=CA=C (LYS)
     103.112     111.500       8.388       2.200       3.813    B|188:N=CA=CB (VAL)
     131.206     121.700      -9.506       2.500      -3.803    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.723     117.100     -10.623       2.800      -3.794    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.035     121.700      -9.335       2.500      -3.734    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     121.048     111.000     -10.048       2.700      -3.722    B|147:N=CA=C (LYS)
     102.974     110.400       7.426       2.000       3.713    A|13:CB=CA=C (GLU)
     127.478     117.100     -10.378       2.800      -3.706    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     130.929     121.700      -9.229       2.500      -3.692    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.172     111.000       9.828       2.700       3.640    A|242:N=CA=C (THR)
      98.610     102.600       3.990       1.100       3.628    A|187:N=CA=CB (PRO)
     130.691     121.700      -8.991       2.500      -3.596    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     117.057     110.600      -6.457       1.800      -3.587    A|9:N=CA=CB (ARG)
     101.396     111.000       9.604       2.700       3.557    A|37:N=CA=C (ARG)
     112.812     120.600       7.788       2.200       3.540    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.449     121.700      -8.749       2.500      -3.500    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     121.069     113.400      -7.669       2.200      -3.486    B|120:CA=CB=CG (ASP)
      99.632     103.800       4.168       1.200       3.473    A|187:CG=CD=N (PRO)
     120.970     113.400      -7.570       2.200      -3.441    A|234:CA=CB=CG (LYS)
     116.821     110.300      -6.521       1.900      -3.432    A|154:N=CA=CB (THR)
     130.263     121.700      -8.563       2.500      -3.425    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     130.231     121.700      -8.531       2.500      -3.412    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     101.844     111.000       9.156       2.700       3.391    B|37:N=CA=C (ARG)
     101.885     111.000       9.115       2.700       3.376    A|86:N=CA=C (ASP)
     120.706     111.600      -9.106       2.700      -3.373    B|7:CB=CA=C (THR)
     116.717     111.000      -5.717       1.700      -3.363    B|215:CB=CG=CD2 (LEU)
     113.053     120.100       7.047       2.100       3.356    B|215:CA=C=O (LEU)
     101.953     111.000       9.047       2.700       3.351    B|204:N=CA=C (ILE)
     104.583     110.600       6.017       1.800       3.343    A|218:N=CA=CB (GLU)
     105.229     114.200       8.971       2.700       3.323    A|13:CB=CG=CD (GLU)
     129.259     122.300      -6.959       2.100      -3.314    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     105.293     114.200       8.907       2.700       3.299    B|94:CB=CG=CD (GLU)
     129.925     121.700      -8.225       2.500      -3.290    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.574     111.000      -5.574       1.700      -3.279    B|104:CB=CG=CD1 (LEU)
     129.800     121.700      -8.100       2.500      -3.240    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
      98.353     103.200       4.847       1.500       3.232    B|90:CG=CD=N (PRO)
     129.727     121.700      -8.027       2.500      -3.211    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     116.815     110.400      -6.415       2.000      -3.207    B|146:CB=CA=C (GLU)
     104.029     110.400       6.371       2.000       3.185    A|220:CB=CA=C (MET)
     126.019     117.100      -8.919       2.800      -3.185    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     122.786     114.200      -8.586       2.700      -3.180    B|89:CB=CG=CD (GLU)
     129.649     121.700      -7.949       2.500      -3.180    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
      99.511     103.300       3.789       1.200       3.158    A|38:N=CA=CB (PRO)
     125.901     117.100      -8.801       2.800      -3.143    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     102.622     111.000       8.378       2.700       3.103    A|93:N=CA=C (LEU)
     124.023     117.200      -6.823       2.200      -3.101    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     110.441     117.200       6.759       2.200       3.072    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     105.132     110.600       5.468       1.800       3.038    B|121:N=CA=CB (GLN)
     102.846     111.000       8.154       2.700       3.020    A|204:N=CA=C (ILE)
     103.752     111.600       7.848       2.600       3.019    B|9:CB=CG=CD (ARG)
     117.122     111.400      -5.722       1.900      -3.011    B|176:CB=CA=C (VAL)
     129.201     121.700      -7.501       2.500      -3.000    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.959      90.000      85.041      20.000       4.252    B|81:CA=CB=CG=CD1 (PHE)
       5.976      90.000      84.024      20.000       4.201    A|81:CA=CB=CG=CD1 (PHE)
      10.052      90.000      79.948      20.000       3.997    B|53:CA=CB=CG=CD1 (TRP)
     119.935      60.000     -59.935      15.000      -3.996    B|154:N=CA=CB=CG2 (THR)
     119.507      60.000     -59.507      15.000      -3.967    B|260:CA=CB=CG=SD (MET)
      10.892      90.000      79.108      20.000       3.955    A|53:CA=CB=CG=CD1 (TRP)
    -119.323     -60.000      59.323      15.000       3.955    A|181:N=CA=CB=CG (GLU)
    -119.046     -60.000      59.046      15.000       3.936    B|184:CB=CG=CD=NE (ARG)
     122.015     180.000      57.985      15.000       3.866    B|57:N=CA=CB=CG2 (ILE)
     117.679      60.000     -57.679      15.000      -3.845    B|220:CA=CB=CG=SD (MET)
    -122.435    -180.000     -57.565      15.000      -3.838    A|58:CA=CB=CG=CD2 (LEU)
    -117.429     -60.000      57.429      15.000       3.829    B|9:CB=CG=CD=NE (ARG)
    -117.402     -60.000      57.402      15.000       3.827    B|9:N=CA=CB=CG (ARG)
      13.672      90.000      76.328      20.000       3.816    A|139:CA=CB=CG=CD1 (TYR)
      14.269      90.000      75.731      20.000       3.787    B|139:CA=CB=CG=CD1 (TYR)
     125.189     180.000      54.811      15.000       3.654    B|289:CA=CB=CG=CD2 (LEU)
    -125.292    -180.000     -54.708      15.000      -3.647    A|106:CA=CB=CG=CD (LYS)
     125.335     180.000      54.665      15.000       3.644    A|289:CA=CB=CG=CD2 (LEU)
     125.428     180.000      54.572      15.000       3.638    A|89:CA=CB=CG=CD (GLU)
    -125.656    -180.000     -54.344      15.000      -3.623    A|223:N=CA=CB=CG (MET)
    -114.339     -60.000      54.339      15.000       3.623    A|184:CB=CG=CD=NE (ARG)
     125.920     180.000      54.080      15.000       3.605    A|111:CA=CB=CG=CD2 (LEU)
    -125.931    -180.000     -54.069      15.000      -3.605    B|287:N=CA=CB=SG (CYS)
    -126.691    -180.000     -53.309      15.000      -3.554    A|287:N=CA=CB=SG (CYS)
     113.152      60.000     -53.152      15.000      -3.543    B|217:N=CA=CB=CG (GLU)
    -113.049     -60.000      53.049      15.000       3.537    A|93:CA=CB=CG=CD2 (LEU)
    -112.474     -60.000      52.474      15.000       3.498    A|220:N=CA=CB=CG (MET)
     127.560     180.000      52.440      15.000       3.496    B|111:CA=CB=CG=CD2 (LEU)
    -128.546    -180.000     -51.454      15.000      -3.430    A|289:N=CA=CB=CG (LEU)
     128.604     180.000      51.396      15.000       3.426    A|204:N=CA=CB=CG2 (ILE)
    -128.895    -180.000     -51.105      15.000      -3.407    B|289:N=CA=CB=CG (LEU)
    -110.805     -60.000      50.805      15.000       3.387    B|31:N=CA=CB=CG (LEU)
    -129.322    -180.000     -50.678      15.000      -3.379    A|182:CA=CB=CG=CD2 (LEU)
    -157.028     -90.000      67.028      20.000       3.351    A|186:CA=CB=CG=ND1 (HIS)
    -129.809    -180.000     -50.191      15.000      -3.346    B|182:CA=CB=CG=CD2 (LEU)
    -109.825     -60.000      49.825      15.000       3.322    B|12:N=CA=CB=CG (LEU)
    -130.354    -180.000     -49.646      15.000      -3.310    B|242:N=CA=CB=CG2 (THR)
    -130.753    -180.000     -49.247      15.000      -3.283    A|60:N=CA=CB=CG (MET)
     130.860     180.000      49.140      15.000       3.276    B|217:CA=CB=CG=CD (GLU)
     130.958     180.000      49.042      15.000       3.269    B|94:CA=CB=CG=CD (GLU)
    -109.006     -60.000      49.006      15.000       3.267    A|206:CB=CG=CD=CE (LYS)
      11.277      60.000      48.723      15.000       3.248    B|230:CG=CD=CE=NZ (LYS)
    -131.314    -180.000     -48.686      15.000      -3.246    B|60:N=CA=CB=CG (MET)
    -131.670    -180.000     -48.330      15.000      -3.222    A|275:CA=CB=CG=CD (ARG)
    -107.975     -60.000      47.975      15.000       3.198    B|206:CB=CG=CD=CE (LYS)
      12.105      60.000      47.895      15.000       3.193    A|230:CB=CG=CD=CE (LYS)
    -107.832     -60.000      47.832      15.000       3.189    B|209:N=CA=CB=CG (GLU)
    -132.204    -180.000     -47.796      15.000      -3.186    B|58:CA=CB=CG=CD2 (LEU)
    -132.274    -180.000     -47.726      15.000      -3.182    B|275:CA=CB=CG=CD (ARG)
     132.419     180.000      47.581      15.000       3.172    A|94:CA=CB=CG=CD (GLU)
     -12.492     -60.000     -47.508      15.000      -3.167    B|31:CA=CB=CG=CD2 (LEU)
     107.309      60.000     -47.309      15.000      -3.154    B|209:CA=CB=CG=CD (GLU)
    -107.167     -60.000      47.167      15.000       3.144    A|209:N=CA=CB=CG (GLU)
      12.834      60.000      47.166      15.000       3.144    B|215:N=CA=CB=CG (LEU)
    -106.772     -60.000      46.772      15.000       3.118    B|181:CA=CB=CG=CD (GLU)
     106.584      60.000     -46.584      15.000      -3.106    B|122:CG=CD=CE=NZ (LYS)
    -106.544     -60.000      46.544      15.000       3.103    B|41:CA=CB=CG=CD2 (LEU)
     133.501     180.000      46.499      15.000       3.100    A|234:N=CA=CB=CG (LYS)
     106.436      60.000     -46.436      15.000      -3.096    A|209:CA=CB=CG=CD (GLU)
    -106.053     -60.000      46.053      15.000       3.070    B|181:N=CA=CB=CG (GLU)
    -105.969     -60.000      45.969      15.000       3.065    A|41:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.109       0.020       5.440    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.081       0.020       4.065    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.080       0.020       4.005    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.075       0.020       3.772    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.948       3.440       1.492       0.200       7.459    A|90:O=CG (PRO)
       2.119       3.520       1.401       0.200       7.003    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.552       3.670       1.118       0.200       5.589    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.261       3.370       1.109       0.200       5.547    A|90:C=CG (PRO)
       2.819       3.880       1.061       0.200       5.307    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.022       3.040       1.018       0.200       5.092    B|214:O(SER)=B|215:O(LEU)
       2.526       3.520       0.994       0.200       4.968    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.049       3.040       0.991       0.200       4.956    B|219:O(THR)=B|222:O(PHE)
       2.492       3.470       0.978       0.200       4.891    B|218:O(GLU)=B|219:CB(THR)
       2.501       3.440       0.939       0.200       4.694    B|222:O(PHE)=B|223:CB(MET)
       2.941       3.860       0.919       0.200       4.594    A|201:CG(LYS)=A|220:CE(MET)
       2.933       3.840       0.907       0.200       4.535    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.680       3.570       0.890       0.200       4.451    B|18:CA(VAL)=B|19:CD(PRO)
       2.657       3.540       0.883       0.200       4.416    A|204:CG2(ILE)=A|205:N(GLN)
       2.408       3.270       0.862       0.200       4.312    A|185:C(THR)=A|186:O(HIS)
       2.978       3.840       0.862       0.200       4.310    B|19:CG(PRO)=B|170:CA(GLY)
       2.659       3.520       0.861       0.200       4.306    A|187:CD(PRO)=A|188:N(VAL)
       3.019       3.880       0.861       0.200       4.306    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.414       3.270       0.856       0.200       4.280    A|86:O(ASP)=A|87:C(PRO)
       2.190       3.040       0.850       0.200       4.250    B|185:O(THR)=B|186:O(HIS)
       3.000       3.840       0.840       0.200       4.200    B|89:CG(GLU)=B|90:CD(PRO)
       2.686       3.520       0.834       0.200       4.168    B|184:CG=NH1 (ARG)
       3.033       3.860       0.827       0.200       4.135    A|187:CD(PRO)=A|188:CG2(VAL)
       3.051       3.860       0.809       0.200       4.047    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.636       3.440       0.804       0.200       4.019    A|214:O(SER)=A|216:CD(PRO)
       3.042       3.840       0.798       0.200       3.991    B|86:CB(ASP)=B|90:CD(PRO)
       2.250       3.040       0.790       0.200       3.948    A|216:O(PRO)=A|217:O(GLU)
       2.405       3.190       0.785       0.200       3.927    A|186:O(HIS)=A|187:CD(PRO)
       2.655       3.440       0.785       0.200       3.924    A|93:O(LEU)=A|94:CB(GLU)
       2.819       3.600       0.781       0.200       3.904    A|89:CA(GLU)=A|90:CA(PRO)
       2.747       3.520       0.773       0.200       3.866    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.771       3.540       0.769       0.200       3.847    B|204:CG2(ILE)=B|205:N(GLN)
       2.276       3.040       0.764       0.200       3.822    A|86:O(ASP)=A|87:O(PRO)
       2.760       3.520       0.760       0.200       3.802    B|9:N(ARG)=B|10:CD(PRO)
       2.915       3.670       0.755       0.200       3.773    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.850       3.590       0.740       0.200       3.702    A|215:CA=CD2 (LEU)
       3.101       3.840       0.739       0.200       3.696    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.636       3.370       0.734       0.200       3.668    A|90:C=CD (PRO)
       2.842       3.570       0.728       0.200       3.638    A|37:CA(ARG)=A|38:CD(PRO)
       2.817       3.540       0.723       0.200       3.616    B|122:CB=CE (LYS)
       2.318       3.040       0.722       0.200       3.612    A|85:O(ASN)=A|86:OD1(ASP)
       2.868       3.590       0.722       0.200       3.610    A|111:CA=CD1 (LEU)
       2.804       3.520       0.716       0.200       3.581    A|9:N(ARG)=A|10:CD(PRO)
       2.875       3.590       0.715       0.200       3.575    B|111:CA=CD1 (LEU)
       2.555       3.270       0.715       0.200       3.574    B|214:O(SER)=B|215:C(LEU)
       2.476       3.190       0.714       0.200       3.572    A|90:O=CB (PRO)
       2.735       3.440       0.705       0.200       3.527    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.336       3.040       0.704       0.200       3.518    A|86:O(ASP)=A|89:O(GLU)
       2.679       3.370       0.691       0.200       3.457    A|187:C=CD (PRO)
       3.190       3.880       0.690       0.200       3.452    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.581       3.270       0.689       0.200       3.444    A|217:O(GLU)=A|218:C(GLU)
       2.353       3.040       0.687       0.200       3.433    B|92:O(GLY)=B|93:O(LEU)
       2.059       2.740       0.681       0.200       3.406    B|14:OH(TYR)=B|166:OE2(GLU)
       2.594       3.270       0.676       0.200       3.382    B|93:O(LEU)=B|94:C(GLU)
       2.065       2.740       0.675       0.200       3.374    A|14:OH(TYR)=A|166:OE2(GLU)
       2.677       3.350       0.673       0.200       3.367    A|85:CG(ASN)=A|86:N(ASP)
       2.599       3.270       0.671       0.200       3.357    A|90:O(PRO)=A|91:C(SER)
       2.599       3.270       0.671       0.200       3.355    A|85:O(ASN)=A|86:CG(ASP)
       2.803       3.470       0.667       0.200       3.336    A|87:O(PRO)=A|89:CA(GLU)
       2.726       3.390       0.664       0.200       3.321    B|57:C=CG2 (ILE)
       3.196       3.860       0.664       0.200       3.321    A|215:CD2(LEU)=A|220:CG(MET)
       2.158       2.820       0.662       0.200       3.311    A|87:O(PRO)=A|89:N(GLU)
       2.937       3.590       0.653       0.200       3.263    B|31:CA=CD2 (LEU)
       2.918       3.570       0.652       0.200       3.262    B|37:CA(ARG)=B|38:CD(PRO)
       2.942       3.590       0.648       0.200       3.238    A|289:CA=CD1 (LEU)
       2.815       3.460       0.645       0.200       3.226    A|57:O=CG2 (ILE)
       2.947       3.590       0.643       0.200       3.216    B|289:CA=CD1 (LEU)
       2.803       3.440       0.637       0.200       3.186    B|155:O(TRP)=B|156:CB(ASP)
       2.287       2.920       0.633       0.200       3.166    A|186:N=O (HIS)
       3.041       3.670       0.629       0.200       3.145    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.837       3.460       0.623       0.200       3.117    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.968       3.590       0.622       0.200       3.112    B|12:CA=CD2 (LEU)
       2.948       3.570       0.622       0.200       3.109    A|18:CA(VAL)=A|19:CD(PRO)
       2.949       3.570       0.621       0.200       3.106    B|9:CA(ARG)=B|10:CD(PRO)
       2.732       3.350       0.618       0.200       3.089    A|87:C(PRO)=A|89:N(GLU)
       2.906       3.520       0.614       0.200       3.069    B|146:CG(GLU)=B|149:ND1(HIS)
       2.977       3.590       0.613       0.200       3.066    B|104:CA=CD1 (LEU)
       2.827       3.440       0.613       0.200       3.065    A|23:O(TYR)=A|85:CB(ASN)
       3.231       3.840       0.609       0.200       3.044    A|10:CD(PRO)=A|11:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            9 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.32                B|178:O (GLU)        
             5.06                B|207:C (ILE)        
             4.75                A|183:CB (SER)       
             4.63                B|178:CB (GLU)       
             4.58                B|207:O (ILE)        
             4.54                B|207:CG1 (ILE)      
             4.42                B|207:CD1 (ILE)      
             4.18                A|183:OG (SER)       
             4.17                A|156:N (ASP)        
             4.14                B|156:N (ASP)        
             4.08                B|207:CA (ILE)       
             3.31                B|207:CB (ILE)       
             3.25                B|207:CG2 (ILE)      
             3.17                A|7:C (THR)          
             3.13                A|183:C (SER)        
             3.03                B|178:C (GLU)        
 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
            98.34                A|35:CG (GLN)        
            98.34                B|35:CG (GLN)        
            94.73                A|154:CG2 (THR)      
            94.73                B|154:CG2 (THR)      
            90.55                B|177:NE2 (GLN)      
            90.55                A|177:NE2 (GLN)      
            89.54                A|35:OE1 (GLN)       
            89.54                B|35:OE1 (GLN)       
            89.15                A|177:OE1 (GLN)      
            89.15                B|177:OE1 (GLN)      
            89.12                A|234:CG (LYS)       
            89.12                B|234:CG (LYS)       
            88.03                A|22:CG (LYS)        
            88.03                B|22:CG (LYS)        
            87.33                A|104:CD2 (LEU)      
            87.33                B|104:CD2 (LEU)      
            86.53                B|104:CD1 (LEU)      
            86.53                A|104:CD1 (LEU)      
            86.30                A|154:OG1 (THR)      
            86.30                B|154:OG1 (THR)      
            85.76                B|260:CG (MET)       
            85.76                A|260:CG (MET)       
            83.27                B|26:OE2 (GLU)       
            83.27                A|26:OE2 (GLU)       
            82.77                B|234:CD (LYS)       
            82.77                A|234:CD (LYS)       
            81.90                A|22:CE (LYS)        
            81.90                B|22:CE (LYS)        
            80.22                A|181:OE1 (GLU)      
            80.22                B|181:OE1 (GLU)      
            77.80                A|260:CE (MET)       
            77.80                B|260:CE (MET)       
            77.36                A|26:OE1 (GLU)       
            77.36                B|26:OE1 (GLU)       
            74.04                A|181:CD (GLU)       
            74.04                B|181:CD (GLU)       
            71.38                B|178:OE2 (GLU)      
            71.14                A|35:NE2 (GLN)       
            71.14                B|35:NE2 (GLN)       
            67.45                B|178:CD (GLU)       
            67.18                A|7:O (THR)          
            66.36                B|234:NZ (LYS)       
            66.36                A|234:NZ (LYS)       
            65.21                B|63:OE1 (GLN)       
            65.21                A|63:OE1 (GLN)       
            64.09                B|234:CE (LYS)       
            64.09                A|234:CE (LYS)       
            63.25                A|183:O (SER)        
            62.82                B|178:OE1 (GLU)      
            61.77                B|63:NE2 (GLN)       
            61.77                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.294
        27.8     A|90:CG(PRO)        
        20.3     A|90:O(PRO)         
        19.8     A|38:CB(PRO)        
        18.0     A|187:CD(PRO)       
        18.0     A|90:C(PRO)         
        15.4     B|9:NH2(ARG)        
        15.3     A|186:C(HIS)        
        14.4     A|186:O(HIS)        
        13.4     B|222:O(PHE)        
        13.2     A|187:N(PRO)        
        12.1     B|90:CD(PRO)        
        12.1     B|215:C(LEU)        
        12.0     A|217:O(GLU)        
        11.8     A|86:O(ASP)         
        11.5     A|90:CD(PRO)        
        11.3     A|87:O(PRO)         
        11.1     A|90:CB(PRO)        
        11.1     A|90:CA(PRO)        
        11.0     A|186:CA(HIS)       
        10.8     A|187:CA(PRO)       
        10.4     A|89:CG(GLU)        
        10.4     B|9:CA(ARG)         
        10.4     B|9:CG(ARG)         
        10.0     A|86:N(ASP)         
         9.8     B|215:CA(LEU)       
         9.8     B|215:O(LEU)        
         9.6     B|215:CB(LEU)       
         9.6     A|205:N(GLN)        
         9.3     A|215:CD2(LEU)      
         9.3     B|218:O(GLU)        
         9.1     B|89:CA(GLU)        
         9.0     B|214:O(SER)        
         9.0     B|93:O(LEU)         
         8.9     A|87:C(PRO)         
         8.9     A|89:CA(GLU)        
         8.8     A|85:C(ASN)         
         8.6     B|205:N(GLN)        
         8.5     B|122:N(LYS)        
         8.4     A|86:CA(ASP)        
         8.4     B|9:CD(ARG)         
         8.3     B|187:CA(PRO)       
         8.3     A|10:CD(PRO)        
         8.2     A|205:CA(GLN)       
         8.1     B|9:CB(ARG)         
         8.0     A|204:O(ILE)        
         8.0     A|187:C(PRO)        
         7.9     A|186:N(HIS)        
         7.8     B|9:CZ(ARG)         
         7.7     A|204:C(ILE)        
         7.7     A|185:C(THR)        
         7.7     B|187:N(PRO)        
         7.6     B|122:CA(LYS)       
         7.5     B|155:C(TRP)        
         7.4     A|204:CG2(ILE)      
         7.3     A|188:N(VAL)        
         7.3     B|86:CA(ASP)        
         7.3     B|204:C(ILE)        
         7.2     A|38:CG(PRO)        
         7.2     B|186:O(HIS)        
         7.2     B|186:C(HIS)        
         7.1     B|243:CG1(VAL)      
         7.1     B|219:O(THR)        
         7.1     B|18:CA(VAL)        
         7.0     B|185:O(THR)        
         7.0     B|219:CB(THR)       
         7.0     B|218:N(GLU)        
         6.7     B|204:O(ILE)        
         6.6     B|222:C(PHE)        
         6.5     A|247:CD2(LEU)      
         6.5     B|10:CD(PRO)        
         6.4     B|89:CB(GLU)        
         6.4     A|87:CA(PRO)        
         6.4     A|216:O(PRO)        
         6.4     A|89:N(GLU)         
         6.3     A|215:CA(LEU)       
         6.3     B|186:CA(HIS)       
         6.3     B|223:CB(MET)       
         6.2     A|187:CG(PRO)       
         6.2     B|90:CG(PRO)        
         6.2     A|216:C(PRO)        
         6.2     A|85:O(ASN)         
         6.1     A|187:CB(PRO)       
         6.1     A|89:CD(GLU)        
         6.1     A|86:OD1(ASP)       
         6.0     A|93:O(LEU)         
         6.0     A|218:C(GLU)        
         5.9     B|185:C(THR)        
         5.9     A|242:C(THR)        
         5.9     A|86:CG(ASP)        
         5.9     A|57:CG2(ILE)       
         5.8     B|247:CD1(LEU)      
         5.8     B|187:C(PRO)        
         5.8     A|109:CA(LEU)       
         5.7     B|218:C(GLU)        
         5.7     A|87:CB(PRO)        
         5.7     A|11:CD(PRO)        
         5.7     B|187:CD(PRO)       
         5.7     A|58:CD2(LEU)       
         5.6     A|91:N(SER)         
         5.6     B|184:CG(ARG)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
