 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0141       0.721      4903.21       1.039
     ANGL bond angles (degs)        6406       2.000        1.64       1.024     13423.11       2.095
     TORS split-harmonic tors       1049       0.000       23.60       1.508         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.60                  3275.17       3.122
     TRIG.onal planes (angs)         110       2.000      0.0154       0.769       130.17       1.183
     PLAN general plane (angs)       666       5.000      0.0221       1.103      4054.36       6.088
     BCORrelations (angs*2)         4718      20.000       1.581       0.270      6867.83       1.456
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5291       4.000                             43678.90
     CHIRAL (gelly semiharmon)       584       5.000                                34.08
     SIM similarity restraint for NCS and/or TARGET                               8179.48
     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                           4.27 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond lengths. Worst is    10.0 sigs     1.42 Angs B|89:C=O (GLU)
 WARNING:        29 bond angles.  Worst is     9.4 sigs    98.53 degs B|90:CA=N=CD (PRO)
 WARNING:         2 planes.       Worst is     6.8 sigs     0.14 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        21 idealD contacts. Worst    12.4 sigs     0.97 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0141         1.638  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.418       1.229      -0.189       0.019      -9.962    B|89:C=O (GLU)
       1.911       1.495      -0.416       0.050      -8.313    B|187:CB=CG (PRO)
       1.481       1.338      -0.143       0.019      -7.540    B|89:C(GLU)=B|90:N(PRO)
       1.830       1.495      -0.335       0.050      -6.693    A|87:CB=CG (PRO)
       1.444       1.533       0.089       0.018       4.930    A|90:CA=CB (PRO)
       1.342       1.502       0.160       0.033       4.858    A|38:CG=CD (PRO)
       1.648       1.525      -0.123       0.026      -4.719    B|89:CA=C (GLU)
       1.236       1.336       0.100       0.023       4.369    A|90:C(PRO)=A|91:N(SER)
       1.675       1.506      -0.169       0.039      -4.324    A|90:CB=CG (PRO)
       1.610       1.524      -0.086       0.020      -4.303    B|90:CA=C (PRO)
       1.408       1.515       0.107       0.025       4.298    B|9:CG=CD (ARG)
       1.710       1.495      -0.215       0.050      -4.292    B|90:CB=CG (PRO)
       1.629       1.533      -0.096       0.023      -4.185    B|215:CA=CB (LEU)
       1.632       1.525      -0.107       0.026      -4.133    B|215:CA=C (LEU)
       1.628       1.525      -0.103       0.026      -3.975    B|186:CA=C (HIS)
       1.381       1.459       0.078       0.020       3.921    A|91:N=CA (SER)
       1.450       1.535       0.085       0.022       3.848    B|9:CA=CB (ARG)
       1.420       1.521       0.101       0.027       3.744    B|9:CB=CG (ARG)
       1.407       1.338      -0.069       0.019      -3.651    B|215:C(LEU)=B|216:N(PRO)
       1.615       1.543      -0.072       0.021      -3.407    A|188:CA=CB (VAL)
       1.282       1.326       0.044       0.013       3.406    B|9:NE=CZ (ARG)
       1.618       1.544      -0.074       0.023      -3.235    B|204:CA=CB (ILE)
       1.405       1.460       0.055       0.017       3.214    B|9:CD=NE (ARG)
       1.410       1.336      -0.074       0.023      -3.197    A|185:C(THR)=A|186:N(HIS)
       1.426       1.512       0.086       0.027       3.173    B|19:CG=CD (PRO)
       1.278       1.338       0.060       0.019       3.168    A|37:C(ARG)=A|38:N(PRO)
       1.409       1.336      -0.073       0.023      -3.166    B|88:C(GLY)=B|89:N(GLU)
       1.408       1.336      -0.072       0.023      -3.140    B|214:C(SER)=B|215:N(LEU)
       1.518       1.474      -0.044       0.014      -3.126    B|187:CD=N (PRO)
       1.604       1.502      -0.102       0.033      -3.087    A|87:CG=CD (PRO)
       1.280       1.338       0.058       0.019       3.077    A|186:C(HIS)=A|187:N(PRO)
       1.605       1.525      -0.080       0.026      -3.077    A|7:CA=C (THR)
       1.520       1.459      -0.061       0.020      -3.055    B|91:N=CA (SER)
       1.290       1.500       0.210       0.069       3.050    B|204:CG1=CD1 (ILE)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      98.532     111.700      13.168       1.400       9.405    B|90:CA=N=CD (PRO)
     142.489     121.700     -20.789       2.500      -8.316    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     125.546     110.200     -15.346       1.900      -8.077    B|215:CB=CA=C (LEU)
     104.423     120.600      16.177       2.200       7.353    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      94.593     103.300       8.707       1.200       7.256    B|187:N=CA=CB (PRO)
      92.837     111.000      18.163       2.700       6.727    B|218:N=CA=C (GLU)
     138.295     121.700     -16.595       2.500      -6.638    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     135.126     117.100     -18.026       2.800      -6.438    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     134.936     117.100     -17.836       2.800      -6.370    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     117.233     120.300       3.067       0.500       6.133    B|130:NE=CZ=NH1 (ARG)
      82.744     106.500      23.756       3.900       6.091    B|90:CB=CG=CD (PRO)
     100.673     113.400      12.727       2.200       5.785    B|9:CA=CB=CG (ARG)
     100.878     113.400      12.522       2.200       5.692    A|86:CA=CB=CG (ASP)
     123.142     120.300      -2.842       0.500      -5.683    B|130:NE=CZ=NH2 (ARG)
     140.628     127.000     -13.628       2.400      -5.678    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.143     111.000      14.857       2.700       5.503    A|186:N=CA=C (HIS)
     135.405     121.700     -13.705       2.500      -5.482    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     108.712     120.100      11.388       2.100       5.423    B|215:CA=C=O (LEU)
      97.567     111.600      14.033       2.600       5.397    B|9:CB=CG=CD (ARG)
     104.449     113.600       9.151       1.700       5.383    B|186:CA=CB=CG (HIS)
     100.929     110.600       9.671       1.800       5.373    B|94:N=CA=CB (GLU)
     127.307     119.300      -8.007       1.500      -5.338    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      96.756     111.000      14.244       2.700       5.276    B|222:N=CA=C (PHE)
      97.100     111.000      13.900       2.700       5.148    A|204:N=CA=C (ILE)
      97.322     111.000      13.678       2.700       5.066    B|185:N=CA=C (THR)
      97.367     111.000      13.633       2.700       5.049    B|204:N=CA=C (ILE)
     124.582     111.000     -13.582       2.700      -5.030    B|86:N=CA=C (ASP)
      97.432     111.000      13.568       2.700       5.025    A|242:N=CA=C (THR)
     101.250     111.800      10.550       2.100       5.024    B|9:CG=CD=NE (ARG)
     102.471     113.400      10.929       2.200       4.968    A|89:CA=CB=CG (GLU)
      99.362     112.100      12.738       2.600       4.899    A|216:N=CA=C (PRO)
     130.812     117.100     -13.712       2.800      -4.897    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     101.427     111.700      10.273       2.100       4.892    B|90:CB=CA=C (PRO)
     101.802     110.600       8.798       1.800       4.888    A|205:N=CA=CB (GLN)
     109.900     120.100      10.200       2.100       4.857    B|186:CA=C=O (HIS)
     130.672     117.100     -13.572       2.800      -4.847    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.454     114.200      12.746       2.700       4.721    A|13:CB=CG=CD (GLU)
     102.156     110.600       8.444       1.800       4.691    B|205:N=CA=CB (GLN)
     100.048     112.100      12.052       2.600       4.635    A|90:N=CA=C (PRO)
     133.190     121.700     -11.490       2.500      -4.596    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
      98.694     111.000      12.306       2.700       4.558    B|155:N=CA=C (TRP)
     107.206     117.200       9.994       2.200       4.543    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     133.040     121.700     -11.340       2.500      -4.536    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     112.498     121.100       8.602       1.900       4.528    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     129.701     121.100      -8.601       1.900      -4.527    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     101.366     110.400       9.034       2.000       4.517    B|208:N=CA=CB (LEU)
     132.976     121.700     -11.276       2.500      -4.510    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.556     110.600       8.044       1.800       4.469    A|218:N=CA=CB (GLU)
     122.981     111.000     -11.981       2.700      -4.437    B|122:N=CA=C (LYS)
     123.792     110.500     -13.292       3.000      -4.431    B|104:CD1=CG=CD2 (LEU)
     125.945     119.300      -6.645       1.500      -4.430    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     132.688     121.700     -10.988       2.500      -4.395    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
      99.322     111.000      11.678       2.700       4.325    A|86:N=CA=C (ASP)
      95.830     104.000       8.170       1.900       4.300    A|90:CA=CB=CG (PRO)
     122.435     120.300      -2.135       0.500      -4.269    B|292:NE=CZ=NH2 (ARG)
     124.959     115.300      -9.659       2.300      -4.199    B|215:CA=CB=CG (LEU)
      99.790     111.000      11.210       2.700       4.152    A|37:N=CA=C (ARG)
     132.035     121.700     -10.335       2.500      -4.134    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     122.139     111.600     -10.539       2.600      -4.053    B|22:CB=CG=CD (LYS)
     118.276     120.300       2.024       0.500       4.048    B|292:NE=CZ=NH1 (ARG)
      98.512     103.300       4.788       1.200       3.990    A|38:N=CA=CB (PRO)
     105.971     117.100      11.129       2.800       3.975    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     122.287     111.600     -10.687       2.700      -3.958    B|185:CB=CA=C (THR)
     105.998     111.500       5.502       1.400       3.930    A|187:CA=N=CD (PRO)
     131.452     121.700      -9.752       2.500      -3.901    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     125.726     117.200      -8.526       2.200      -3.875    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     120.269     128.400       8.131       2.100       3.872    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
     100.579     111.000      10.421       2.700       3.860    B|93:N=CA=C (LEU)
     131.330     121.700      -9.630       2.500      -3.852    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     131.314     121.700      -9.614       2.500      -3.846    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.163     121.700      -9.463       2.500      -3.785    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.155     111.000     -10.155       2.700      -3.761    A|147:N=CA=C (LYS)
      97.573     103.200       5.627       1.500       3.751    A|87:CG=CD=N (PRO)
     131.020     121.700      -9.320       2.500      -3.728    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     121.026     111.000     -10.026       2.700      -3.713    B|147:N=CA=C (LYS)
     130.979     121.700      -9.279       2.500      -3.712    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.032     110.400       7.368       2.000       3.684    B|20:N=CA=CB (LEU)
     130.886     121.700      -9.186       2.500      -3.675    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.886     121.700      -9.186       2.500      -3.674    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     118.506     120.300       1.794       0.500       3.589    A|9:NE=CZ=NH1 (ARG)
      99.519     103.800       4.281       1.200       3.567    A|90:CG=CD=N (PRO)
     130.603     121.700      -8.903       2.500      -3.561    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     112.624     120.100       7.476       2.100       3.560    B|86:CA=C=O (ASP)
     118.522     120.300       1.778       0.500       3.556    A|144:NE=CZ=NH2 (ARG)
     104.200     110.600       6.400       1.800       3.555    B|121:N=CA=CB (GLN)
     102.874     112.100       9.226       2.600       3.548    A|187:N=CA=C (PRO)
     121.168     113.400      -7.768       2.200      -3.531    A|234:CA=CB=CG (LYS)
     101.502     111.000       9.498       2.700       3.518    B|37:N=CA=C (ARG)
     122.045     120.300      -1.745       0.500      -3.491    A|144:NE=CZ=NH1 (ARG)
     114.502     121.100       6.598       1.900       3.472    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     126.818     117.100      -9.718       2.800      -3.471    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     122.033     120.300      -1.733       0.500      -3.466    A|9:NE=CZ=NH2 (ARG)
     116.800     110.600      -6.200       1.800      -3.445    A|9:N=CA=CB (ARG)
     116.816     110.300      -6.516       1.900      -3.429    A|154:N=CA=CB (THR)
     120.908     113.400      -7.508       2.200      -3.413    B|120:CA=CB=CG (ASP)
      93.447     106.500      13.053       3.900       3.347    B|187:CB=CG=CD (PRO)
     130.021     121.700      -8.321       2.500      -3.329    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     114.793     121.100       6.307       1.900       3.320    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     103.770     110.400       6.630       2.000       3.315    A|220:CB=CA=C (MET)
     103.801     110.400       6.599       2.000       3.299    A|13:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.411      90.000      86.589      20.000       4.329    A|81:CA=CB=CG=CD1 (PHE)
       5.507      90.000      84.493      20.000       4.225    B|81:CA=CB=CG=CD1 (PHE)
    -120.056    -180.000     -59.944      15.000      -3.996    B|184:CB=CG=CD=NE (ARG)
    -120.301    -180.000     -59.699      15.000      -3.980    A|58:CA=CB=CG=CD2 (LEU)
      10.694      90.000      79.306      20.000       3.965    B|53:CA=CB=CG=CD1 (TRP)
     121.302     180.000      58.698      15.000       3.913    B|154:N=CA=CB=CG2 (THR)
    -121.372    -180.000     -58.628      15.000      -3.909    A|184:CB=CG=CD=NE (ARG)
      11.838      90.000      78.162      20.000       3.908    A|53:CA=CB=CG=CD1 (TRP)
    -121.446    -180.000     -58.554      15.000      -3.904    A|181:N=CA=CB=CG (GLU)
     121.904     180.000      58.096      15.000       3.873    B|260:CA=CB=CG=SD (MET)
     122.143     180.000      57.857      15.000       3.857    B|57:N=CA=CB=CG2 (ILE)
      14.261      90.000      75.739      20.000       3.787    A|139:CA=CB=CG=CD1 (TYR)
      14.893      90.000      75.107      20.000       3.755    B|139:CA=CB=CG=CD1 (TYR)
     116.127      60.000     -56.127      15.000      -3.742    B|217:N=CA=CB=CG (GLU)
     125.063     180.000      54.937      15.000       3.662    B|217:CA=CB=CG=CD (GLU)
    -125.107    -180.000     -54.893      15.000      -3.660    A|106:CA=CB=CG=CD (LYS)
       5.146      60.000      54.854      15.000       3.657    B|230:CG=CD=CE=NZ (LYS)
     114.778      60.000     -54.778      15.000      -3.652    A|223:CB=CG=SD=CE (MET)
     114.550      60.000     -54.550      15.000      -3.637    B|234:CG=CD=CE=NZ (LYS)
     126.079     180.000      53.921      15.000       3.595    B|94:CA=CB=CG=CD (GLU)
     113.893      60.000     -53.893      15.000      -3.593    B|122:CG=CD=CE=NZ (LYS)
      -6.754     -60.000     -53.246      15.000      -3.550    B|31:CA=CB=CG=CD2 (LEU)
     126.949     180.000      53.051      15.000       3.537    A|111:CA=CB=CG=CD2 (LEU)
    -160.646     -90.000      70.646      20.000       3.532    A|186:CA=CB=CG=ND1 (HIS)
    -127.035    -180.000     -52.965      15.000      -3.531    B|287:N=CA=CB=SG (CYS)
     127.100     180.000      52.900      15.000       3.527    A|204:N=CA=CB=CG2 (ILE)
    -127.337    -180.000     -52.663      15.000      -3.511    A|182:CA=CB=CG=CD2 (LEU)
    -112.376     -60.000      52.376      15.000       3.492    B|31:N=CA=CB=CG (LEU)
     128.207     180.000      51.793      15.000       3.453    A|289:CA=CB=CG=CD2 (LEU)
     128.264     180.000      51.736      15.000       3.449    A|283:CG=CD=CE=NZ (LYS)
     128.529     180.000      51.471      15.000       3.431    B|111:CA=CB=CG=CD2 (LEU)
    -128.716    -180.000     -51.284      15.000      -3.419    B|182:CA=CB=CG=CD2 (LEU)
    -111.169     -60.000      51.169      15.000       3.411    A|93:CA=CB=CG=CD2 (LEU)
    -128.976    -180.000     -51.024      15.000      -3.402    A|287:N=CA=CB=SG (CYS)
    -111.001     -60.000      51.001      15.000       3.400    B|209:N=CA=CB=CG (GLU)
    -129.359    -180.000     -50.641      15.000      -3.376    A|289:N=CA=CB=CG (LEU)
    -129.407    -180.000     -50.593      15.000      -3.373    B|289:N=CA=CB=CG (LEU)
     110.487      60.000     -50.487      15.000      -3.366    B|147:CA=CB=CG=CD (LYS)
    -110.349     -60.000      50.349      15.000       3.357    A|209:N=CA=CB=CG (GLU)
    -129.817    -180.000     -50.183      15.000      -3.346    B|58:CA=CB=CG=CD2 (LEU)
     109.691      60.000     -49.691      15.000      -3.313    B|220:CA=CB=CG=SD (MET)
     130.492     180.000      49.508      15.000       3.301    B|289:CA=CB=CG=CD2 (LEU)
    -130.659    -180.000     -49.341      15.000      -3.289    A|60:N=CA=CB=CG (MET)
    -130.822    -180.000     -49.178      15.000      -3.279    B|242:N=CA=CB=CG2 (THR)
    -131.090    -180.000     -48.910      15.000      -3.261    A|184:N=CA=CB=CG (ARG)
    -131.173    -180.000     -48.827      15.000      -3.255    B|275:CA=CB=CG=CD (ARG)
     108.792      60.000     -48.792      15.000      -3.253    B|209:CA=CB=CG=CD (GLU)
    -108.776     -60.000      48.776      15.000       3.252    A|206:CB=CG=CD=CE (LYS)
    -108.612     -60.000      48.612      15.000       3.241    B|12:N=CA=CB=CG (LEU)
    -131.649    -180.000     -48.351      15.000      -3.223    A|275:CA=CB=CG=CD (ARG)
     108.313      60.000     -48.313      15.000      -3.221    A|209:CA=CB=CG=CD (GLU)
    -131.964    -180.000     -48.036      15.000      -3.202    A|12:N=CA=CB=CG (LEU)
    -108.017     -60.000      48.017      15.000       3.201    B|9:N=CA=CB=CG (ARG)
    -132.098    -180.000     -47.902      15.000      -3.193    B|60:N=CA=CB=CG (MET)
    -107.541     -60.000      47.541      15.000       3.169    B|206:CB=CG=CD=CE (LYS)
    -132.480    -180.000     -47.520      15.000      -3.168    A|234:CA=CB=CG=CD (LYS)
    -107.453     -60.000      47.453      15.000       3.164    A|220:N=CA=CB=CG (MET)
     132.845     180.000      47.155      15.000       3.144    A|94:CA=CB=CG=CD (GLU)
    -132.933    -180.000     -47.067      15.000      -3.138    A|223:N=CA=CB=CG (MET)
    -107.021     -60.000      47.021      15.000       3.135    B|41:CA=CB=CG=CD2 (LEU)
    -106.827     -60.000      46.827      15.000       3.122    A|41:CA=CB=CG=CD2 (LEU)
    -106.716     -60.000      46.716      15.000       3.114    B|260:CB=CG=SD=CE (MET)
    -106.502     -60.000      46.502      15.000       3.100    B|181:CA=CB=CG=CD (GLU)
     106.276      60.000     -46.276      15.000      -3.085    A|147:CA=CB=CG=CD (LYS)
     134.189     180.000      45.811      15.000       3.054    A|234:N=CA=CB=CG (LYS)
    -105.407     -60.000      45.407      15.000       3.027    B|181:N=CA=CB=CG (GLU)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.073       0.020       3.636    A|13:CD=CG=OE1=OE2 (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.136       0.020       6.791    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.101       0.020       5.030    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.096       0.020       4.779    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.095       0.020       4.768    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.095       0.020       4.756    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.091       0.020       4.538    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.085       0.020       4.231    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.081       0.020       4.034    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.079       0.020       3.947    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.078       0.020       3.896    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.068       0.020       3.423    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.065       0.020       3.274    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.064       0.020       3.188    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.061       0.020       3.044    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.965       3.440       2.475       0.200      12.375    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.332       3.520       2.188       0.200      10.941    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.696       3.670       1.974       0.200       9.871    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.800       3.520       1.720       0.200       8.599    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.973       3.670       1.697       0.200       8.486    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.269       3.670       1.401       0.200       7.006    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.473       3.840       1.367       0.200       6.837    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.217       3.440       1.223       0.200       6.114    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.222       3.440       1.218       0.200       6.091    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.306       3.520       1.214       0.200       6.072    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.630       3.840       1.210       0.200       6.051    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.426       3.570       1.144       0.200       5.720    B|18:CA(VAL)=B|19:CD(PRO)
       1.898       3.040       1.142       0.200       5.708    B|214:O(SER)=B|215:O(LEU)
       1.916       3.040       1.124       0.200       5.620    B|219:O(THR)=B|222:O(PHE)
       2.764       3.880       1.116       0.200       5.581    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.351       3.440       1.089       0.200       5.443    A|214:O(SER)=A|216:CD(PRO)
       2.357       3.440       1.083       0.200       5.417    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.470       3.540       1.070       0.200       5.350    A|204:CG2(ILE)=A|205:N(GLN)
       2.385       3.440       1.055       0.200       5.276    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.412       3.440       1.028       0.200       5.142    A|90:O=CG (PRO)
       2.172       3.190       1.018       0.200       5.091    A|186:O(HIS)=A|187:CD(PRO)
       2.675       3.670       0.995       0.200       4.973    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.870       3.840       0.970       0.200       4.848    B|19:CG(PRO)=B|170:CA(GLY)
       2.700       3.670       0.970       0.200       4.848    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.893       3.860       0.967       0.200       4.836    A|201:CG(LYS)=A|220:CE(MET)
       2.501       3.440       0.939       0.200       4.693    B|222:O(PHE)=B|223:CB(MET)
       1.882       2.820       0.938       0.200       4.690    A|87:O(PRO)=A|89:N(GLU)
       2.609       3.540       0.931       0.200       4.656    B|204:CG2(ILE)=B|205:N(GLN)
       2.637       3.550       0.913       0.200       4.564    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.566       3.470       0.904       0.200       4.522    B|218:O(GLU)=B|219:CB(THR)
       2.625       3.520       0.895       0.200       4.476    A|187:CD(PRO)=A|188:N(VAL)
       2.976       3.860       0.884       0.200       4.418    A|215:CD2(LEU)=A|220:CG(MET)
       2.161       3.040       0.879       0.200       4.397    B|203:O(GLU)=B|204:O(ILE)
       2.403       3.270       0.867       0.200       4.334    A|185:C(THR)=A|186:O(HIS)
       2.653       3.520       0.867       0.200       4.333    B|184:CG=NH1 (ARG)
       1.877       2.740       0.863       0.200       4.313    B|14:OH(TYR)=B|166:OE2(GLU)
       1.878       2.740       0.862       0.200       4.310    A|14:OH(TYR)=A|166:OE2(GLU)
       2.521       3.370       0.849       0.200       4.243    A|89:C=CG (GLU)
       2.601       3.440       0.839       0.200       4.194    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.532       3.370       0.838       0.200       4.192    A|90:C=CG (PRO)
       3.003       3.840       0.837       0.200       4.187    B|86:CB(ASP)=B|90:CD(PRO)
       3.011       3.840       0.829       0.200       4.145    A|10:CD(PRO)=A|11:CD(PRO)
       2.220       3.040       0.820       0.200       4.101    A|86:O(ASP)=A|87:O(PRO)
       2.228       3.040       0.812       0.200       4.060    A|242:O(THR)=A|243:O(VAL)
       2.638       3.440       0.802       0.200       4.012    A|93:O(LEU)=A|94:CB(GLU)
       2.723       3.520       0.797       0.200       3.987    A|9:N(ARG)=A|10:CD(PRO)
       3.088       3.880       0.792       0.200       3.962    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.068       3.860       0.792       0.200       3.958    A|187:CD(PRO)=A|188:CG2(VAL)
       2.250       3.040       0.790       0.200       3.951    A|203:O(GLU)=A|204:O(ILE)
       2.250       3.040       0.790       0.200       3.948    A|241:O(THR)=A|242:O(THR)
       2.254       3.040       0.786       0.200       3.932    B|92:O(GLY)=B|93:O(LEU)
       2.677       3.460       0.783       0.200       3.915    A|57:O=CG2 (ILE)
       2.661       3.440       0.779       0.200       3.895    B|17:O(GLY)=B|19:CD(PRO)
       2.265       3.040       0.775       0.200       3.875    A|216:O(PRO)=A|217:O(GLU)
       2.266       3.040       0.774       0.200       3.872    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.803       3.570       0.767       0.200       3.837    A|37:CA(ARG)=A|38:CD(PRO)
       3.073       3.840       0.767       0.200       3.834    B|89:CG(GLU)=B|90:CG(PRO)
       2.824       3.590       0.766       0.200       3.829    B|111:CA=CD1 (LEU)
       2.706       3.470       0.764       0.200       3.819    A|87:O(PRO)=A|89:CA(GLU)
       2.509       3.270       0.761       0.200       3.803    B|93:O(LEU)=B|94:C(GLU)
       2.835       3.590       0.755       0.200       3.777    A|111:CA=CD1 (LEU)
       3.065       3.820       0.755       0.200       3.776    A|215:CD2(LEU)=A|220:SD(MET)
       2.517       3.270       0.753       0.200       3.767    A|86:O(ASP)=A|87:C(PRO)
       2.517       3.270       0.753       0.200       3.765    A|85:O(ASN)=A|86:CG(ASP)
       2.618       3.370       0.752       0.200       3.758    A|90:C=CD (PRO)
       2.289       3.040       0.751       0.200       3.757    A|85:O(ASN)=A|86:OD1(ASP)
       2.534       3.270       0.736       0.200       3.682    A|185:O(THR)=A|186:C(HIS)
       2.840       3.570       0.730       0.200       3.652    A|86:CA(ASP)=A|87:CD(PRO)
       2.860       3.590       0.730       0.200       3.649    B|31:CA=CD2 (LEU)
       2.311       3.040       0.729       0.200       3.647    B|185:O(THR)=B|186:O(HIS)
       2.791       3.520       0.729       0.200       3.646    B|146:CG(GLU)=B|149:ND1(HIS)
       2.492       3.220       0.728       0.200       3.642    A|86:CA=OD1 (ASP)
       3.115       3.840       0.725       0.200       3.625    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.818       3.540       0.722       0.200       3.612    B|122:CB=CE (LYS)
       2.200       2.920       0.720       0.200       3.598    B|218:N=O (GLU)
       2.800       3.520       0.720       0.200       3.598    A|217:CG(GLU)=A|218:N(GLU)
       2.653       3.370       0.717       0.200       3.586    A|187:C=CD (PRO)
       2.557       3.270       0.713       0.200       3.563    B|214:C(SER)=B|215:O(LEU)
       2.889       3.600       0.711       0.200       3.556    A|89:CA(GLU)=A|90:CA(PRO)
       2.733       3.440       0.707       0.200       3.534    B|7:O(THR)=B|11:CD(PRO)
       2.644       3.350       0.706       0.200       3.532    A|87:C(PRO)=A|89:N(GLU)
       2.342       3.040       0.698       0.200       3.490    B|182:O(LEU)=B|185:O(THR)
       3.196       3.890       0.694       0.200       3.470    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.146       3.840       0.694       0.200       3.469    A|10:CG(PRO)=A|11:CD(PRO)
       2.979       3.670       0.691       0.200       3.456    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.899       3.590       0.691       0.200       3.454    A|215:CA=CD2 (LEU)
       2.830       3.520       0.690       0.200       3.449    B|9:N(ARG)=B|10:CD(PRO)
       2.581       3.270       0.689       0.200       3.444    A|217:O(GLU)=A|218:C(GLU)
       2.707       3.390       0.683       0.200       3.413    B|57:C=CG2 (ILE)
       2.621       3.300       0.679       0.200       3.396    A|242:CB(THR)=A|243:N(VAL)
       2.663       3.340       0.677       0.200       3.384    B|222:O=CD2 (PHE)
       2.904       3.570       0.666       0.200       3.332    A|18:CA(VAL)=A|19:CD(PRO)
       2.775       3.440       0.665       0.200       3.325    B|117:O(THR)=B|121:CB(GLN)
       2.926       3.590       0.664       0.200       3.322    B|289:CA=CD1 (LEU)
       2.688       3.350       0.662       0.200       3.309    A|85:CG(ASN)=A|86:N(ASP)
       3.179       3.840       0.661       0.200       3.307    B|13:CG(GLU)=B|22:CD(LYS)
       2.910       3.570       0.660       0.200       3.300    A|100:CA(PRO)=A|101:CD(PRO)
       2.714       3.370       0.656       0.200       3.282    B|187:C=CD (PRO)
       2.939       3.590       0.651       0.200       3.255    A|289:CA=CD1 (LEU)
       2.789       3.440       0.651       0.200       3.254    B|155:O(TRP)=B|156:CB(ASP)
 

  Have      0 atom centres with inverted chirality and 
            7 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)
             6.11                B|178:O (GLU)        
             5.06                B|178:CB (GLU)       
             4.93                B|207:CG1 (ILE)      
             4.87                B|207:C (ILE)        
             4.78                B|99:OG1 (THR)       
             4.71                A|99:OG1 (THR)       
             4.68                A|183:CB (SER)       
             3.80                B|207:CD1 (ILE)      
             3.79                B|156:N (ASP)        
             3.79                A|183:OG (SER)       
             3.73                A|156:N (ASP)        
             3.56                B|207:CA (ILE)       
             3.30                B|22:CD (LYS)        
             3.27                B|207:CG2 (ILE)      
             3.26                A|22:CD (LYS)        
             3.25                B|207:CB (ILE)       
             3.01                A|183:CA (SER)       
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.84                A|35:CG (GLN)        
            98.84                B|35:CG (GLN)        
            94.60                A|154:CG2 (THR)      
            94.60                B|154:CG2 (THR)      
            91.12                A|177:NE2 (GLN)      
            91.12                B|177:NE2 (GLN)      
            89.51                A|177:OE1 (GLN)      
            89.51                B|177:OE1 (GLN)      
            89.47                A|154:OG1 (THR)      
            89.47                B|154:OG1 (THR)      
            88.95                B|35:OE1 (GLN)       
            88.95                A|35:OE1 (GLN)       
            88.66                B|104:CD2 (LEU)      
            88.66                A|104:CD2 (LEU)      
            88.43                A|234:CG (LYS)       
            88.43                B|234:CG (LYS)       
            87.14                B|104:CD1 (LEU)      
            87.14                A|104:CD1 (LEU)      
            86.62                A|22:CG (LYS)        
            86.62                B|22:CG (LYS)        
            85.66                A|260:CG (MET)       
            85.66                B|260:CG (MET)       
            85.56                B|26:OE2 (GLU)       
            85.56                A|26:OE2 (GLU)       
            82.48                B|234:CD (LYS)       
            82.48                A|234:CD (LYS)       
            81.83                A|181:OE1 (GLU)      
            81.83                B|181:OE1 (GLU)      
            80.23                B|22:CE (LYS)        
            80.23                A|22:CE (LYS)        
            79.90                A|181:CD (GLU)       
            79.90                B|181:CD (GLU)       
            77.98                A|260:CE (MET)       
            77.98                B|260:CE (MET)       
            77.10                B|26:OE1 (GLU)       
            77.10                A|26:OE1 (GLU)       
            74.69                B|63:OE1 (GLN)       
            74.69                A|63:OE1 (GLN)       
            74.15                A|7:O (THR)          
            72.72                B|234:NZ (LYS)       
            72.72                A|234:NZ (LYS)       
            71.94                A|35:NE2 (GLN)       
            71.94                B|35:NE2 (GLN)       
            70.37                B|178:OE2 (GLU)      
            70.29                A|283:NZ (LYS)       
            70.29                B|283:NZ (LYS)       
            66.75                B|207:O (ILE)        
            66.02                B|178:CD (GLU)       
            65.45                A|183:O (SER)        
            64.87                B|178:OE1 (GLU)      
            64.62                A|234:CE (LYS)       
            64.62                B|234:CE (LYS)       
            61.84                A|63:NE2 (GLN)       
            61.84                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.868
        71.0     A|90:CG(PRO)        
        45.5     A|38:CB(PRO)        
        42.9     A|89:OE2(GLU)       
        41.7     B|9:NH2(ARG)        
        32.8     A|89:CD(GLU)        
        31.1     A|90:CB(PRO)        
        26.2     A|90:CD(PRO)        
        25.3     A|89:CG(GLU)        
        24.3     A|187:CD(PRO)       
        20.2     A|186:C(HIS)        
        20.1     B|89:C(GLU)         
        19.8     A|38:CG(PRO)        
        19.5     B|9:CZ(ARG)         
        18.9     B|215:C(LEU)        
        17.8     A|187:N(PRO)        
        17.6     B|90:CD(PRO)        
        17.0     A|186:O(HIS)        
        16.8     B|215:CA(LEU)       
        16.5     A|87:CG(PRO)        
        15.7     A|87:O(PRO)         
        15.5     B|222:O(PHE)        
        15.4     A|86:CA(ASP)        
        15.3     B|186:CA(HIS)       
        15.3     A|90:C(PRO)         
        14.5     B|90:N(PRO)         
        14.1     B|215:O(LEU)        
        14.0     B|186:C(HIS)        
        14.0     B|19:CD(PRO)        
        13.9     B|187:N(PRO)        
        13.7     A|86:CG(ASP)        
        13.6     A|10:CD(PRO)        
        13.4     A|187:CA(PRO)       
        12.5     A|90:O(PRO)         
        12.4     A|90:CA(PRO)        
        12.2     A|86:N(ASP)         
        12.0     B|90:CA(PRO)        
        12.0     B|187:CB(PRO)       
        11.9     A|86:OD1(ASP)       
        11.8     A|217:O(GLU)        
        11.7     B|218:O(GLU)        
        11.6     B|89:O(GLU)         
        11.6     A|205:N(GLN)        
        11.2     B|18:CA(VAL)        
        10.9     B|93:O(LEU)         
        10.7     A|215:CD2(LEU)      
        10.5     A|38:CA(PRO)        
        10.5     A|86:O(ASP)         
        10.4     B|215:CB(LEU)       
        10.4     B|9:NH1(ARG)        
        10.3     B|205:N(GLN)        
        10.0     A|89:CA(GLU)        
        10.0     A|204:O(ILE)        
         9.9     A|242:O(THR)        
         9.9     A|85:C(ASN)         
         9.8     B|122:N(LYS)        
         9.6     B|187:CA(PRO)       
         9.5     B|204:O(ILE)        
         9.5     B|216:N(PRO)        
         9.5     A|186:CA(HIS)       
         9.4     A|204:CG2(ILE)      
         9.3     A|87:CB(PRO)        
         9.2     A|205:CA(GLN)       
         9.0     A|187:C(PRO)        
         8.9     B|187:CD(PRO)       
         8.9     A|11:CD(PRO)        
         8.8     A|204:C(ILE)        
         8.8     B|214:O(SER)        
         8.8     A|89:OE1(GLU)       
         8.8     B|122:CA(LYS)       
         8.8     B|9:CG(ARG)         
         8.7     A|216:CD(PRO)       
         8.6     B|218:N(GLU)        
         8.5     A|188:N(VAL)        
         8.5     B|9:CD(ARG)         
         8.5     B|86:CA(ASP)        
         8.5     A|86:C(ASP)         
         8.5     B|186:O(HIS)        
         8.5     B|204:C(ILE)        
         8.5     B|90:CG(PRO)        
         8.4     B|219:O(THR)        
         8.2     A|89:N(GLU)         
         8.1     B|9:CA(ARG)         
         8.0     A|185:C(THR)        
         7.9     B|187:CG(PRO)       
         7.8     B|185:C(THR)        
         7.7     A|38:CD(PRO)        
         7.5     B|121:C(GLN)        
         7.5     B|218:CA(GLU)       
         7.4     A|85:O(ASN)         
         7.4     A|216:C(PRO)        
         7.4     A|87:C(PRO)         
         7.3     B|121:CA(GLN)       
         7.3     A|185:O(THR)        
         7.3     B|243:CG1(VAL)      
         7.3     B|204:CA(ILE)       
         7.3     A|242:C(THR)        
         7.2     B|222:C(PHE)        
         7.2     B|90:CB(PRO)        
         7.2     B|90:C(PRO)         
         7.2     A|218:C(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
