 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0151       0.772      5626.01       1.192
     ANGL bond angles (degs)        6406       2.000        1.80       1.128     16293.73       2.544
     TORS split-harmonic tors       1049       0.000       23.84       1.523         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.84                  3317.27       3.162
     TRIG.onal planes (angs)         110       2.000      0.0141       0.706       109.78       0.998
     PLAN general plane (angs)       666       5.000      0.0268       1.341      5992.42       8.998
     BCORrelations (angs*2)         4718      20.000       1.677       0.286      7726.08       1.638
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5333       4.000                             53669.70
     CHIRAL (gelly semiharmon)       584       5.000                                67.75
     SIM similarity restraint for NCS and/or TARGET                               8823.88
     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                           5.60 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond lengths. Worst is    10.5 sigs     1.91 Angs A|90:CB=CG (PRO)
 WARNING:        38 bond angles.  Worst is    11.8 sigs    95.35 degs B|215:CA=C=O (LEU)
 WARNING:         7 planes.       Worst is    15.5 sigs     0.31 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        48 idealD contacts. Worst    15.1 sigs     0.65 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0151         1.805  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.915       1.506      -0.409       0.039     -10.485    A|90:CB=CG (PRO)
       1.844       1.506      -0.338       0.039      -8.669    A|187:CB=CG (PRO)
       1.459       1.338      -0.121       0.019      -6.347    B|86:C(ASP)=B|87:N(PRO)
       1.318       1.502       0.184       0.033       5.574    A|87:CG=CD (PRO)
       1.461       1.336      -0.125       0.023      -5.452    A|185:C(THR)=A|186:N(HIS)
       1.666       1.525      -0.141       0.026      -5.431    B|86:CA=C (ASP)
       1.664       1.525      -0.139       0.026      -5.360    B|89:CA=C (GLU)
       1.677       1.502      -0.175       0.033      -5.318    B|90:CG=CD (PRO)
       1.259       1.495       0.236       0.050       4.715    B|90:CB=CG (PRO)
       1.726       1.495      -0.231       0.050      -4.623    A|38:CB=CG (PRO)
       1.615       1.524      -0.091       0.020      -4.561    B|187:CA=C (PRO)
       1.635       1.512      -0.123       0.027      -4.551    A|90:CG=CD (PRO)
       1.402       1.515       0.113       0.025       4.514    B|9:CG=CD (ARG)
       1.611       1.524      -0.087       0.020      -4.350    B|90:CA=C (PRO)
       1.419       1.338      -0.081       0.019      -4.279    A|86:C(ASP)=A|87:N(PRO)
       1.433       1.336      -0.097       0.023      -4.218    B|214:C(SER)=B|215:N(LEU)
       1.422       1.525       0.103       0.026       3.955    A|186:CA=C (HIS)
       1.529       1.474      -0.055       0.014      -3.920    A|87:CD=N (PRO)
       1.276       1.326       0.050       0.013       3.840    B|9:NE=CZ (ARG)
       1.421       1.474       0.053       0.014       3.756    B|90:CD=N (PRO)
       1.597       1.524      -0.073       0.020      -3.675    A|187:CA=C (PRO)
       1.677       1.495      -0.182       0.050      -3.641    A|87:CB=CG (PRO)
       1.252       1.336       0.084       0.023       3.636    A|85:C(ASN)=A|86:N(ASP)
       1.160       1.229       0.069       0.019       3.630    B|215:C=O (LEU)
       1.431       1.525       0.094       0.026       3.625    A|85:CA=C (ASN)
       1.270       1.338       0.068       0.019       3.564    A|37:C(ARG)=A|38:N(PRO)
       1.255       1.500       0.245       0.069       3.557    B|204:CG1=CD1 (ILE)
       1.454       1.524       0.070       0.020       3.479    A|87:CA=C (PRO)
       1.617       1.529      -0.088       0.026      -3.403    B|154:CA=CB (THR)
       1.619       1.544      -0.075       0.023      -3.243    B|204:CA=CB (ILE)
       1.522       1.468      -0.054       0.017      -3.200    B|90:N=CA (PRO)
       1.443       1.525       0.082       0.026       3.160    A|13:CA=C (GLU)
       1.289       1.229      -0.060       0.019      -3.157    B|86:C=O (ASP)
       1.447       1.513       0.066       0.021       3.150    A|86:CB=CG (ASP)
       1.398       1.338      -0.060       0.019      -3.148    A|18:C(VAL)=A|19:N(PRO)
       1.628       1.506      -0.122       0.039      -3.119    B|19:CB=CG (PRO)
       1.397       1.338      -0.059       0.019      -3.111    B|215:C(LEU)=B|216:N(PRO)
       1.615       1.544      -0.071       0.023      -3.091    A|204:CA=CB (ILE)
       1.520       1.459      -0.061       0.020      -3.059    B|89:N=CA (GLU)
       1.396       1.338      -0.058       0.019      -3.059    B|10:C(PRO)=B|11:N(PRO)
       1.607       1.543      -0.064       0.021      -3.058    A|188:CA=CB (VAL)
       1.647       1.495      -0.152       0.050      -3.043    B|216:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      95.355     120.100      24.745       2.100      11.783    B|215:CA=C=O (LEU)
      87.080     103.200      16.120       1.500      10.746    B|187:CG=CD=N (PRO)
     146.402     117.100     -29.302       2.800     -10.465    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      89.190     103.200      14.010       1.500       9.340    B|90:CG=CD=N (PRO)
     143.378     121.700     -21.678       2.500      -8.671    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     110.199     128.400      18.201       2.100       8.667    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
     141.350     117.100     -24.250       2.800      -8.661    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     141.986     121.700     -20.286       2.500      -8.114    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.165     119.300     -11.865       1.500      -7.910    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     111.831     128.400      16.569       2.100       7.890    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
     103.877     120.100      16.223       2.100       7.725    B|186:CA=C=O (HIS)
      90.290     111.000      20.710       2.700       7.671    B|218:N=CA=C (GLU)
     101.001     111.700      10.699       1.400       7.642    A|87:CA=N=CD (PRO)
     130.176     119.300     -10.876       1.500      -7.251    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
      94.645     102.600       7.955       1.100       7.232    A|187:N=CA=CB (PRO)
     123.776     110.200     -13.576       1.900      -7.145    B|215:CB=CA=C (LEU)
      95.357     111.700      16.343       2.300       7.106    A|283:CD=CE=NZ (LYS)
      93.770     112.100      18.330       2.600       7.050    A|216:N=CA=C (PRO)
      92.976     111.000      18.024       2.700       6.675    A|186:N=CA=C (HIS)
     123.734     110.400     -13.334       2.000      -6.667    B|89:CB=CA=C (GLU)
      99.197     113.400      14.203       2.200       6.456    A|86:CA=CB=CG (ASP)
      99.181     117.100      17.919       2.800       6.400    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     102.868     111.700       8.832       1.400       6.308    B|90:CA=N=CD (PRO)
      94.207     111.000      16.793       2.700       6.220    A|242:N=CA=C (THR)
     136.853     121.700     -15.153       2.500      -6.061    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     132.342     121.100     -11.242       1.900      -5.917    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
      95.112     111.000      15.888       2.700       5.885    B|204:N=CA=C (ILE)
     133.570     117.100     -16.470       2.800      -5.882    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
      95.520     111.000      15.480       2.700       5.733    A|204:N=CA=C (ILE)
      95.578     111.000      15.422       2.700       5.712    B|222:N=CA=C (PHE)
      96.158     111.000      14.842       2.700       5.497    B|185:N=CA=C (THR)
     108.632     120.100      11.468       2.100       5.461    A|186:CA=C=O (HIS)
      98.189     112.100      13.911       2.600       5.351    B|187:N=CA=C (PRO)
     139.812     127.000     -12.812       2.400      -5.338    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     134.843     121.700     -13.143       2.500      -5.257    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     111.235     121.100       9.865       1.900       5.192    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.641     112.100      13.459       2.600       5.177    A|187:N=CA=C (PRO)
     134.328     121.700     -12.628       2.500      -5.051    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      97.763     111.000      13.237       2.700       4.902    B|155:N=CA=C (TRP)
     102.808     113.400      10.592       2.200       4.815    A|89:CA=CB=CG (GLU)
     101.205     114.200      12.995       2.700       4.813    A|13:CB=CG=CD (GLU)
     130.559     117.100     -13.459       2.800      -4.807    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.680     121.700     -11.980       2.500      -4.792    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     102.028     110.600       8.572       1.800       4.762    B|94:N=CA=CB (GLU)
      99.729     112.100      12.371       2.600       4.758    A|90:N=CA=C (PRO)
     102.099     110.600       8.501       1.800       4.723    B|205:N=CA=CB (GLN)
     133.438     121.700     -11.738       2.500      -4.695    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     105.632     113.600       7.968       1.700       4.687    B|186:CA=CB=CG (HIS)
     112.208     121.100       8.892       1.900       4.680    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     102.266     110.600       8.334       1.800       4.630    A|218:N=CA=CB (GLU)
     101.217     110.400       9.183       2.000       4.592    B|208:N=CA=CB (LEU)
     127.232     117.200     -10.032       2.200      -4.560    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     107.177     117.200      10.023       2.200       4.556    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     102.473     110.600       8.127       1.800       4.515    A|205:N=CA=CB (GLN)
     117.332     123.600       6.268       1.400       4.477    B|9:CD=NE=CZ (ARG)
     132.734     121.700     -11.034       2.500      -4.414    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.908     111.000     -11.908       2.700      -4.410    B|122:N=CA=C (LYS)
     118.111     120.300       2.189       0.500       4.378    B|9:NE=CZ=NH2 (ARG)
     132.582     121.700     -10.882       2.500      -4.353    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     111.060     120.600       9.540       2.200       4.337    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     132.516     121.700     -10.816       2.500      -4.326    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     111.031     120.100       9.069       2.100       4.319    B|86:CA=C=O (ASP)
      98.125     103.300       5.175       1.200       4.312    A|87:N=CA=CB (PRO)
     125.841     114.200     -11.641       2.700      -4.312    A|89:CB=CG=CD (GLU)
     132.425     121.700     -10.725       2.500      -4.290    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     132.369     121.700     -10.669       2.500      -4.268    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     132.244     121.700     -10.544       2.500      -4.218    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     122.199     111.000     -11.199       2.700      -4.148    B|86:N=CA=C (ASP)
     102.110     110.400       8.290       2.000       4.145    B|20:N=CA=CB (LEU)
      95.913     105.400       9.487       2.300       4.125    B|19:CB=CG=CD (PRO)
     103.184     110.600       7.416       1.800       4.120    B|121:N=CA=CB (GLN)
     131.994     121.700     -10.294       2.500      -4.117    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     131.963     121.700     -10.263       2.500      -4.105    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     102.447     111.400       8.953       2.200       4.070    B|204:CG1=CB=CG2 (ILE)
      97.129     104.800       7.671       1.900       4.037    B|187:CA=CB=CG (PRO)
     102.337     110.400       8.063       2.000       4.032    A|220:CB=CA=C (MET)
     131.646     121.700      -9.946       2.500      -3.978    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
      99.059     103.800       4.741       1.200       3.951    A|187:CG=CD=N (PRO)
     121.590     111.000     -10.590       2.700      -3.922    B|147:N=CA=C (LYS)
     121.956     113.400      -8.556       2.200      -3.889    A|234:CA=CB=CG (LYS)
     100.546     111.000      10.454       2.700       3.872    B|215:N=CA=C (LEU)
     103.013     111.500       8.487       2.200       3.858    A|123:N=CA=CB (VAL)
     110.966     120.200       9.234       2.400       3.848    B|10:CA=C=O (PRO)
     131.234     121.700      -9.534       2.500      -3.814    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     100.732     111.000      10.268       2.700       3.803    B|93:N=CA=C (LEU)
     120.443     111.700      -8.743       2.300      -3.801    B|22:CD=CE=NZ (LYS)
     117.434     111.000      -6.434       1.700      -3.785    B|104:CB=CG=CD1 (LEU)
     118.170     111.000      -7.170       1.900      -3.774    B|204:CA=CB=CG1 (ILE)
     106.425     111.700       5.275       1.400       3.768    B|187:CA=N=CD (PRO)
     117.835     110.400      -7.435       2.000      -3.717    B|9:CB=CA=C (ARG)
     130.993     121.700      -9.293       2.500      -3.717    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     121.032     111.000     -10.032       2.700      -3.715    A|147:N=CA=C (LYS)
     130.987     121.700      -9.287       2.500      -3.715    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     124.186     114.200      -9.986       2.700      -3.698    B|89:CB=CG=CD (GLU)
     130.931     121.700      -9.231       2.500      -3.692    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     112.380     120.100       7.720       2.100       3.676    B|218:CA=C=O (GLU)
     101.135     111.000       9.865       2.700       3.654    A|37:N=CA=C (ARG)
     130.826     121.700      -9.126       2.500      -3.650    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     101.161     111.000       9.839       2.700       3.644    A|86:N=CA=C (ASP)
     112.583     120.600       8.017       2.200       3.644    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.510      90.000      87.490      20.000       4.375    A|81:CA=CB=CG=CD1 (PHE)
       6.006      90.000      83.994      20.000       4.200    B|81:CA=CB=CG=CD1 (PHE)
       8.955      90.000      81.045      20.000       4.052    B|53:CA=CB=CG=CD1 (TRP)
       9.700      90.000      80.300      20.000       4.015    A|53:CA=CB=CG=CD1 (TRP)
     120.095     180.000      59.905      15.000       3.994    B|122:CG=CD=CE=NZ (LYS)
     120.848     180.000      59.152      15.000       3.943    B|94:CA=CB=CG=CD (GLU)
     121.061     180.000      58.939      15.000       3.929    B|217:CA=CB=CG=CD (GLU)
      -1.184     -60.000     -58.816      15.000      -3.921    B|31:CA=CB=CG=CD2 (LEU)
       1.398      60.000      58.602      15.000       3.907    B|230:CG=CD=CE=NZ (LYS)
    -118.325     -60.000      58.325      15.000       3.888    A|58:CA=CB=CG=CD2 (LEU)
     121.746     180.000      58.254      15.000       3.884    B|147:CA=CB=CG=CD (LYS)
     118.204      60.000     -58.204      15.000      -3.880    B|154:N=CA=CB=CG2 (THR)
    -121.865    -180.000     -58.135      15.000      -3.876    B|184:CB=CG=CD=NE (ARG)
     122.230     180.000      57.770      15.000       3.851    B|260:CA=CB=CG=SD (MET)
     122.294     180.000      57.706      15.000       3.847    B|57:N=CA=CB=CG2 (ILE)
     122.360     180.000      57.640      15.000       3.843    A|283:CG=CD=CE=NZ (LYS)
     122.644     180.000      57.356      15.000       3.824    B|234:CG=CD=CE=NZ (LYS)
    -123.042    -180.000     -56.958      15.000      -3.797    A|181:N=CA=CB=CG (GLU)
      14.390      90.000      75.610      20.000       3.781    A|139:CA=CB=CG=CD1 (TYR)
      14.794      90.000      75.206      20.000       3.760    B|139:CA=CB=CG=CD1 (TYR)
     124.005     180.000      55.995      15.000       3.733    A|223:CB=CG=SD=CE (MET)
     124.555     180.000      55.445      15.000       3.696    B|217:N=CA=CB=CG (GLU)
    -124.751    -180.000     -55.249      15.000      -3.683    A|184:N=CA=CB=CG (ARG)
    -114.883     -60.000      54.883      15.000       3.659    B|31:N=CA=CB=CG (LEU)
    -125.805    -180.000     -54.195      15.000      -3.613    A|106:CA=CB=CG=CD (LYS)
    -125.895    -180.000     -54.105      15.000      -3.607    A|182:CA=CB=CG=CD2 (LEU)
    -113.827     -60.000      53.827      15.000       3.588    B|209:N=CA=CB=CG (GLU)
    -126.192    -180.000     -53.808      15.000      -3.587    A|184:CB=CG=CD=NE (ARG)
    -161.191     -90.000      71.191      20.000       3.560    A|186:CA=CB=CG=ND1 (HIS)
    -127.549    -180.000     -52.451      15.000      -3.497    A|234:CA=CB=CG=CD (LYS)
     127.787     180.000      52.213      15.000       3.481    B|111:CA=CB=CG=CD2 (LEU)
    -127.847    -180.000     -52.153      15.000      -3.477    B|58:CA=CB=CG=CD2 (LEU)
     128.197     180.000      51.803      15.000       3.454    A|204:N=CA=CB=CG2 (ILE)
     128.565     180.000      51.435      15.000       3.429    A|111:CA=CB=CG=CD2 (LEU)
    -111.182     -60.000      51.182      15.000       3.412    B|260:CB=CG=SD=CE (MET)
    -128.908    -180.000     -51.092      15.000      -3.406    A|287:N=CA=CB=SG (CYS)
    -111.058     -60.000      51.058      15.000       3.404    A|209:N=CA=CB=CG (GLU)
    -129.342    -180.000     -50.658      15.000      -3.377    B|287:N=CA=CB=SG (CYS)
    -129.363    -180.000     -50.637      15.000      -3.376    A|12:N=CA=CB=CG (LEU)
    -129.447    -180.000     -50.553      15.000      -3.370    B|182:CA=CB=CG=CD2 (LEU)
    -129.538    -180.000     -50.462      15.000      -3.364    B|289:N=CA=CB=CG (LEU)
    -129.568    -180.000     -50.432      15.000      -3.362    A|289:N=CA=CB=CG (LEU)
     130.416     180.000      49.584      15.000       3.306    B|289:CA=CB=CG=CD2 (LEU)
     109.451      60.000     -49.451      15.000      -3.297    B|209:CA=CB=CG=CD (GLU)
     109.313      60.000     -49.313      15.000      -3.288    B|89:N=CA=CB=CG (GLU)
    -130.940    -180.000     -49.060      15.000      -3.271    A|275:CA=CB=CG=CD (ARG)
    -108.975     -60.000      48.975      15.000       3.265    A|206:CB=CG=CD=CE (LYS)
    -131.065    -180.000     -48.935      15.000      -3.262    B|242:N=CA=CB=CG2 (THR)
    -131.100    -180.000     -48.900      15.000      -3.260    A|60:N=CA=CB=CG (MET)
     108.787      60.000     -48.787      15.000      -3.252    A|209:CA=CB=CG=CD (GLU)
     131.423     180.000      48.577      15.000       3.238    A|94:CA=CB=CG=CD (GLU)
    -108.425     -60.000      48.425      15.000       3.228    B|206:CB=CG=CD=CE (LYS)
    -131.855    -180.000     -48.145      15.000      -3.210    B|60:N=CA=CB=CG (MET)
    -108.010     -60.000      48.010      15.000       3.201    A|41:CA=CB=CG=CD2 (LEU)
    -107.526     -60.000      47.526      15.000       3.168    B|41:CA=CB=CG=CD2 (LEU)
    -107.303     -60.000      47.303      15.000       3.154    A|93:CA=CB=CG=CD2 (LEU)
    -107.203     -60.000      47.203      15.000       3.147    B|181:CA=CB=CG=CD (GLU)
     132.801     180.000      47.199      15.000       3.147    A|289:CA=CB=CG=CD2 (LEU)
    -133.097    -180.000     -46.903      15.000      -3.127    B|275:CA=CB=CG=CD (ARG)
    -106.487     -60.000      46.487      15.000       3.099    B|12:N=CA=CB=CG (LEU)
    -133.754    -180.000     -46.246      15.000      -3.083    B|260:N=CA=CB=CG (MET)
     106.089      60.000     -46.089      15.000      -3.073    B|220:CA=CB=CG=SD (MET)
     105.863      60.000     -45.863      15.000      -3.058    A|147:CA=CB=CG=CD (LYS)
    -105.693     -60.000      45.693      15.000       3.046    B|178:N=CA=CB=CG (GLU)
    -105.589     -60.000      45.589      15.000       3.039    B|9:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.311       0.020      15.528    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.146       0.020       7.301    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.141       0.020       7.063    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.121       0.020       6.062    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.106       0.020       5.278    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.105       0.020       5.225    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.104       0.020       5.209    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.094       0.020       4.699    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.091       0.020       4.567    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.091       0.020       4.566    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.088       0.020       4.411    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.088       0.020       4.393    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.083       0.020       4.160    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.078       0.020       3.899    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.067       0.020       3.335    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.066       0.020       3.282    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.065       0.020       3.263    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.064       0.020       3.200    A|90:C=A|90:CA=A|90:O=A|91:N=A|91:CA
       0.064       0.020       3.188    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.646       3.670       3.024       0.200      15.121    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.789       3.440       2.651       0.200      13.254    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.879       3.520       2.641       0.200      13.205    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.121       3.520       2.399       0.200      11.994    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.317       3.670       2.353       0.200      11.765    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.725       3.840       2.115       0.200      10.575    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.652       3.670       2.018       0.200      10.090    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.540       3.440       1.900       0.200       9.502    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.572       3.440       1.868       0.200       9.338    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.069       3.840       1.771       0.200       8.853    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.774       3.520       1.746       0.200       8.729    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.790       3.440       1.650       0.200       8.249    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.801       3.440       1.639       0.200       8.194    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.037       3.670       1.633       0.200       8.166    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.810       3.440       1.630       0.200       8.148    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.083       3.670       1.587       0.200       7.933    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.251       2.820       1.569       0.200       7.844    B|13:OE2(GLU)=B|22:NZ(LYS)
       2.111       3.570       1.459       0.200       7.296    B|18:CA(VAL)=B|19:CD(PRO)
       2.156       3.550       1.394       0.200       6.971    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.212       3.520       1.308       0.200       6.540    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.170       3.470       1.300       0.200       6.502    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.400       3.670       1.270       0.200       6.352    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.186       3.440       1.254       0.200       6.271    A|214:O(SER)=A|216:CD(PRO)
       2.294       3.540       1.246       0.200       6.232    A|204:CG2(ILE)=A|205:N(GLN)
       1.848       3.040       1.192       0.200       5.960    B|219:O(THR)=B|222:O(PHE)
       2.648       3.840       1.192       0.200       5.958    B|89:CG(GLU)=B|90:CD(PRO)
       2.697       3.860       1.163       0.200       5.815    A|215:CD2(LEU)=A|220:CG(MET)
       1.887       3.040       1.153       0.200       5.766    B|203:O(GLU)=B|204:O(ILE)
       2.739       3.880       1.141       0.200       5.703    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.300       3.440       1.140       0.200       5.701    B|13:OE2(GLU)=B|22:CE(LYS)
       2.417       3.540       1.123       0.200       5.616    B|204:CG2(ILE)=B|205:N(GLN)
       2.737       3.840       1.103       0.200       5.516    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.427       3.520       1.093       0.200       5.465    A|187:CD(PRO)=A|188:N(VAL)
       2.608       3.700       1.092       0.200       5.460    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.270       3.350       1.080       0.200       5.401    B|13:CD(GLU)=B|22:NZ(LYS)
       2.499       3.550       1.051       0.200       5.255    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.395       3.440       1.045       0.200       5.223    A|13:OE1(GLU)=A|22:CD(LYS)
       1.999       3.040       1.041       0.200       5.205    A|203:O(GLU)=A|204:O(ILE)
       2.787       3.820       1.033       0.200       5.163    A|215:CD2(LEU)=A|220:SD(MET)
       2.674       3.700       1.026       0.200       5.131    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.014       3.040       1.026       0.200       5.128    A|241:O(THR)=A|242:O(THR)
       2.419       3.440       1.021       0.200       5.106    B|7:O(THR)=B|11:CD(PRO)
       2.421       3.440       1.019       0.200       5.097    B|17:O(GLY)=B|19:CD(PRO)
       2.261       3.270       1.009       0.200       5.047    A|185:C(THR)=A|186:O(HIS)
       2.438       3.440       1.002       0.200       5.012    A|13:OE1(GLU)=A|22:CE(LYS)
       1.738       2.740       1.002       0.200       5.010    B|14:OH(TYR)=B|166:OE2(GLU)
       1.739       2.740       1.001       0.200       5.007    A|14:OH(TYR)=A|166:OE2(GLU)
       2.039       3.040       1.001       0.200       5.004    A|86:O(ASP)=A|87:O(PRO)
       2.522       3.520       0.998       0.200       4.990    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.524       3.520       0.996       0.200       4.981    A|217:CG(GLU)=A|218:N(GLU)
       2.056       3.040       0.984       0.200       4.918    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.899       3.860       0.961       0.200       4.805    A|201:CG(LYS)=A|220:CE(MET)
       2.881       3.840       0.959       0.200       4.796    A|10:CD(PRO)=A|11:CD(PRO)
       2.901       3.860       0.959       0.200       4.793    A|187:CD(PRO)=A|188:CG2(VAL)
       2.166       3.120       0.954       0.200       4.770    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.101       3.040       0.939       0.200       4.697    B|92:O(GLY)=B|93:O(LEU)
       2.501       3.440       0.939       0.200       4.693    B|222:O(PHE)=B|223:CB(MET)
       2.912       3.840       0.928       0.200       4.639    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.593       3.520       0.927       0.200       4.633    B|184:CG=NH1 (ARG)
       1.899       2.820       0.921       0.200       4.607    A|87:O(PRO)=A|89:N(GLU)
       2.125       3.040       0.915       0.200       4.575    A|242:O(THR)=A|243:O(VAL)
       2.356       3.270       0.914       0.200       4.572    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.547       3.460       0.913       0.200       4.567    A|57:O=CG2 (ILE)
       2.607       3.520       0.913       0.200       4.563    A|9:N(ARG)=A|10:CD(PRO)
       2.148       3.040       0.892       0.200       4.459    B|216:O(PRO)=B|218:O(GLU)
       2.034       2.920       0.886       0.200       4.430    A|186:N=O (HIS)
       2.497       3.370       0.873       0.200       4.367    A|187:C=CD (PRO)
       2.971       3.840       0.869       0.200       4.345    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.802       3.670       0.868       0.200       4.340    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.173       3.040       0.867       0.200       4.334    B|182:O(LEU)=B|185:O(THR)
       2.485       3.350       0.865       0.200       4.323    A|279:CG(ASP)=A|283:NZ(LYS)
       2.176       3.040       0.864       0.200       4.322    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.408       3.270       0.862       0.200       4.309    A|85:O(ASN)=A|86:CG(ASP)
       2.410       3.270       0.860       0.200       4.301    A|86:C(ASP)=A|87:O(PRO)
       2.512       3.370       0.858       0.200       4.292    A|89:C=CG (GLU)
       2.614       3.470       0.856       0.200       4.281    B|218:O(GLU)=B|219:CB(THR)
       2.984       3.840       0.856       0.200       4.281    B|13:CG(GLU)=B|22:CD(LYS)
       2.192       3.040       0.848       0.200       4.239    B|214:O(SER)=B|215:O(LEU)
       2.514       3.350       0.836       0.200       4.180    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.763       3.590       0.827       0.200       4.137    A|111:CA=CD1 (LEU)
       3.044       3.870       0.826       0.200       4.130    B|18:CA(VAL)=B|19:CG(PRO)
       2.845       3.670       0.825       0.200       4.125    B|17:C(GLY)=B|19:CD(PRO)
       2.617       3.440       0.823       0.200       4.115    B|207:O(ILE)=B|210:CB(PHE)
       2.699       3.520       0.821       0.200       4.106    B|146:CG(GLU)=B|149:ND1(HIS)
       2.771       3.590       0.819       0.200       4.093    B|111:CA=CD1 (LEU)
       2.452       3.270       0.818       0.200       4.090    B|203:C(GLU)=B|204:O(ILE)
       2.703       3.520       0.817       0.200       4.087    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.757       3.570       0.813       0.200       4.064    B|89:CA(GLU)=B|90:CD(PRO)
       2.717       3.520       0.803       0.200       4.013    B|18:N(VAL)=B|19:CD(PRO)
       2.123       2.920       0.797       0.200       3.987    B|218:N=O (GLU)
       2.473       3.270       0.797       0.200       3.986    B|93:O(LEU)=B|94:C(GLU)
       2.395       3.190       0.795       0.200       3.977    B|186:O(HIS)=B|187:CD(PRO)
       2.507       3.300       0.793       0.200       3.966    A|242:CB(THR)=A|243:N(VAL)
       3.048       3.840       0.792       0.200       3.958    B|13:CG(GLU)=B|22:CE(LYS)
       3.050       3.840       0.790       0.200       3.949    A|10:CG(PRO)=A|11:CD(PRO)
       2.250       3.040       0.790       0.200       3.948    A|216:O(PRO)=A|217:O(GLU)
       3.051       3.840       0.789       0.200       3.944    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.652       3.440       0.788       0.200       3.941    A|93:O(LEU)=A|94:CB(GLU)
       2.436       3.220       0.784       0.200       3.921    A|86:CA=OD1 (ASP)
       3.067       3.840       0.773       0.200       3.866    B|86:CB(ASP)=B|90:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           11 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.81                B|178:O (GLU)        
             5.17                B|178:CB (GLU)       
             4.88                B|207:C (ILE)        
             4.72                B|207:CG1 (ILE)      
             4.45                A|183:CB (SER)       
             4.27                A|183:OG (SER)       
             4.01                B|156:N (ASP)        
             3.91                A|156:N (ASP)        
             3.46                B|207:N (ILE)        
             3.45                B|207:CD1 (ILE)      
             3.39                A|183:CA (SER)       
             3.39                A|252:CD1 (ILE)      
             3.34                B|252:CD1 (ILE)      
             3.34                B|92:CA (GLY)        
             3.33                A|92:CA (GLY)        
             3.14                B|207:CB (ILE)       
             3.10                B|23:O (TYR)         
             3.10                B|207:CA (ILE)       
             3.09                A|23:O (TYR)         
             3.04                B|92:O (GLY)         
             3.02                B|207:CG2 (ILE)      
 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
            98.82                A|35:CG (GLN)        
            98.82                B|35:CG (GLN)        
            94.78                B|154:CG2 (THR)      
            94.78                A|154:CG2 (THR)      
            92.80                B|154:OG1 (THR)      
            92.80                A|154:OG1 (THR)      
            91.05                A|177:NE2 (GLN)      
            91.05                B|177:NE2 (GLN)      
            89.59                B|177:OE1 (GLN)      
            89.59                A|177:OE1 (GLN)      
            89.18                B|26:OE2 (GLU)       
            89.18                A|26:OE2 (GLU)       
            88.84                B|104:CD2 (LEU)      
            88.84                A|104:CD2 (LEU)      
            88.20                B|35:OE1 (GLN)       
            88.20                A|35:OE1 (GLN)       
            87.29                B|234:CG (LYS)       
            87.29                A|234:CG (LYS)       
            86.54                B|260:CG (MET)       
            86.54                A|260:CG (MET)       
            86.53                B|22:CG (LYS)        
            86.53                A|22:CG (LYS)        
            86.51                A|104:CD1 (LEU)      
            86.51                B|104:CD1 (LEU)      
            84.14                A|23:OH (TYR)        
            84.14                B|23:OH (TYR)        
            82.83                B|234:CD (LYS)       
            82.83                A|234:CD (LYS)       
            82.82                A|283:NZ (LYS)       
            82.82                B|283:NZ (LYS)       
            81.69                A|181:OE1 (GLU)      
            81.69                B|181:OE1 (GLU)      
            81.40                A|22:CE (LYS)        
            81.40                B|22:CE (LYS)        
            79.79                A|260:CE (MET)       
            79.79                B|260:CE (MET)       
            79.64                B|63:OE1 (GLN)       
            79.64                A|63:OE1 (GLN)       
            79.48                A|181:CD (GLU)       
            79.48                B|181:CD (GLU)       
            77.27                B|26:OE1 (GLU)       
            77.27                A|26:OE1 (GLU)       
            77.22                A|7:O (THR)          
            73.56                A|234:NZ (LYS)       
            73.56                B|234:NZ (LYS)       
            73.45                B|207:O (ILE)        
            73.19                B|35:NE2 (GLN)       
            73.19                A|35:NE2 (GLN)       
            68.95                B|178:OE2 (GLU)      
            66.59                B|178:OE1 (GLU)      
            65.73                A|183:O (SER)        
            65.20                A|63:NE2 (GLN)       
            65.20                B|63:NE2 (GLN)       
            65.15                B|178:CD (GLU)       
            64.90                A|234:CE (LYS)       
            64.90                B|234:CE (LYS)       
            64.39                B|22:NZ (LYS)        
            64.39                A|22:NZ (LYS)        
            60.42                A|156:OD1 (ASP)      
            60.42                B|156:OD1 (ASP)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.290
       122.7     A|90:CG(PRO)        
        81.0     A|89:CD(GLU)        
        78.3     A|89:OE2(GLU)       
        77.5     A|38:CB(PRO)        
        76.1     B|9:NH2(ARG)        
        60.5     A|90:CB(PRO)        
        51.6     A|90:CD(PRO)        
        51.1     A|89:CG(GLU)        
        47.3     B|90:CD(PRO)        
        40.9     B|9:CZ(ARG)         
        37.7     A|38:CG(PRO)        
        36.4     B|90:N(PRO)         
        35.0     B|89:C(GLU)         
        34.3     A|87:CG(PRO)        
        30.2     B|89:CA(GLU)        
        28.8     B|19:CD(PRO)        
        28.6     A|89:OE1(GLU)       
        28.5     B|187:N(PRO)        
        28.4     B|215:C(LEU)        
        28.0     B|90:CA(PRO)        
        27.4     B|215:CA(LEU)       
        25.3     B|186:C(HIS)        
        24.7     A|86:CG(ASP)        
        23.2     B|18:CA(VAL)        
        23.1     B|187:CD(PRO)       
        22.9     B|9:NH1(ARG)        
        22.9     B|215:O(LEU)        
        22.7     A|38:CA(PRO)        
        22.6     A|90:CA(PRO)        
        22.1     A|187:CD(PRO)       
        21.2     B|186:CA(HIS)       
        19.3     B|89:O(GLU)         
        19.1     B|22:NZ(LYS)        
        19.0     B|13:OE2(GLU)       
        18.8     A|86:OD1(ASP)       
        18.6     A|87:O(PRO)         
        17.9     A|10:CD(PRO)        
        17.9     A|186:C(HIS)        
        17.4     A|187:N(PRO)        
        17.1     A|186:O(HIS)        
        16.3     B|222:O(PHE)        
        15.9     B|86:C(ASP)         
        15.2     A|90:N(PRO)         
        15.1     B|86:CA(ASP)        
        14.9     B|218:O(GLU)        
        14.8     A|205:N(GLN)        
        14.7     B|216:N(PRO)        
        14.6     B|187:CA(PRO)       
        14.5     A|86:CA(ASP)        
        14.3     A|187:CA(PRO)       
        14.2     A|215:CD2(LEU)      
        13.8     A|204:O(ILE)        
        13.7     A|242:O(THR)        
        13.4     B|204:O(ILE)        
        13.2     A|86:C(ASP)         
        13.2     B|186:O(HIS)        
        13.1     A|90:C(PRO)         
        13.1     B|90:CG(PRO)        
        13.1     A|216:CD(PRO)       
        12.9     B|205:N(GLN)        
        12.9     A|89:CB(GLU)        
        12.9     A|204:CG2(ILE)      
        12.9     A|87:CD(PRO)        
        12.8     B|93:O(LEU)         
        12.7     A|86:O(ASP)         
        12.7     B|18:C(VAL)         
        12.5     A|38:CD(PRO)        
        12.5     A|13:OE1(GLU)       
        12.4     A|217:O(GLU)        
        12.4     B|22:CE(LYS)        
        12.4     A|186:CA(HIS)       
        12.1     B|187:CG(PRO)       
        12.0     A|87:CA(PRO)        
        11.9     A|187:CG(PRO)       
        11.8     A|86:N(ASP)         
        11.7     A|204:C(ILE)        
        11.6     A|11:CD(PRO)        
        11.6     A|187:CB(PRO)       
        11.4     A|87:N(PRO)         
        11.3     A|186:N(HIS)        
        11.1     B|204:C(ILE)        
        11.1     A|185:C(THR)        
        10.8     B|218:N(GLU)        
        10.8     A|216:C(PRO)        
        10.8     B|19:N(PRO)         
        10.6     B|122:N(LYS)        
        10.5     A|85:C(ASN)         
        10.5     A|87:CB(PRO)        
        10.5     B|9:NE(ARG)         
        10.4     A|86:CB(ASP)        
        10.4     A|205:CA(GLN)       
        10.3     A|90:O(PRO)         
        10.3     B|19:CG(PRO)        
        10.3     A|242:C(THR)        
        10.2     A|220:CG(MET)       
        10.2     B|122:CA(LYS)       
        10.1     A|283:NZ(LYS)       
         9.9     B|185:C(THR)        
         9.9     B|187:C(PRO)        
         9.8     A|89:CA(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
