 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0149       0.761      5466.57       1.159
     ANGL bond angles (degs)        6406       2.000        1.75       1.094     15322.83       2.392
     TORS split-harmonic tors       1049       0.000       23.79       1.520         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.79                  3302.05       3.148
     TRIG.onal planes (angs)         110       2.000      0.0154       0.770       130.43       1.186
     PLAN general plane (angs)       666       5.000      0.0242       1.208      4860.50       7.298
     BCORrelations (angs*2)         4718      20.000       1.653       0.282      7508.85       1.592
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5322       4.000                             50130.81
     CHIRAL (gelly semiharmon)       584       5.000                                59.66
     SIM similarity restraint for NCS and/or TARGET                               8639.11
     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                           5.01 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond lengths. Worst is     9.5 sigs     1.88 Angs A|90:CB=CG (PRO)
 WARNING:        38 bond angles.  Worst is    14.6 sigs    81.23 degs B|90:CG=CD=N (PRO)
 WARNING:         6 planes.       Worst is     9.3 sigs     0.19 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        30 idealD contacts. Worst    15.0 sigs     0.44 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0149         1.750  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.878       1.506      -0.372       0.039      -9.544    A|90:CB=CG (PRO)
       1.723       1.502      -0.221       0.033      -6.705    B|90:CG=CD (PRO)
       1.689       1.525      -0.164       0.026      -6.301    B|86:CA=C (ASP)
       1.643       1.524      -0.119       0.020      -5.930    B|90:CA=C (PRO)
       1.450       1.338      -0.112       0.019      -5.871    B|86:C(ASP)=B|87:N(PRO)
       1.329       1.502       0.173       0.033       5.245    A|87:CG=CD (PRO)
       1.706       1.506      -0.200       0.039      -5.135    A|187:CB=CG (PRO)
       1.749       1.495      -0.254       0.050      -5.077    B|187:CB=CG (PRO)
       1.430       1.338      -0.092       0.019      -4.863    B|215:C(LEU)=B|216:N(PRO)
       1.447       1.336      -0.111       0.023      -4.825    A|185:C(THR)=A|186:N(HIS)
       1.733       1.495      -0.238       0.050      -4.766    A|87:CB=CG (PRO)
       1.442       1.336      -0.106       0.023      -4.610    B|214:C(SER)=B|215:N(LEU)
       1.645       1.525      -0.120       0.026      -4.597    B|89:CA=C (GLU)
       1.400       1.515       0.115       0.025       4.592    B|9:CG=CD (ARG)
       1.548       1.459      -0.089       0.020      -4.466    B|89:N=CA (GLU)
       1.714       1.495      -0.219       0.050      -4.387    B|216:CB=CG (PRO)
       1.669       1.506      -0.163       0.039      -4.169    B|19:CB=CG (PRO)
       1.273       1.326       0.053       0.013       4.040    B|9:NE=CZ (ARG)
       1.392       1.460       0.068       0.017       4.005    B|9:CD=NE (ARG)
       1.430       1.513       0.083       0.021       3.965    A|86:CB=CG (ASP)
       1.413       1.338      -0.075       0.019      -3.949    A|86:C(ASP)=A|87:N(PRO)
       1.618       1.512      -0.106       0.027      -3.930    A|90:CG=CD (PRO)
       1.267       1.338       0.071       0.019       3.731    A|37:C(ARG)=A|38:N(PRO)
       1.428       1.525       0.097       0.026       3.725    A|85:CA=C (ASN)
       1.422       1.336      -0.086       0.023      -3.723    A|187:C(PRO)=A|188:N(VAL)
       1.159       1.229       0.070       0.019       3.705    B|186:C=O (HIS)
       1.249       1.500       0.251       0.069       3.631    B|204:CG1=CD1 (ILE)
       1.676       1.495      -0.181       0.050      -3.617    A|38:CB=CG (PRO)
       1.384       1.502       0.118       0.033       3.563    A|38:CG=CD (PRO)
       1.613       1.535      -0.078       0.022      -3.542    B|89:CA=CB (GLU)
       1.400       1.486       0.086       0.025       3.439    A|283:CE=NZ (LYS)
       1.436       1.525       0.089       0.026       3.435    A|186:CA=C (HIS)
       1.615       1.543      -0.072       0.021      -3.430    A|188:CA=CB (VAL)
       1.414       1.336      -0.078       0.023      -3.406    B|88:C(GLY)=B|89:N(GLU)
       1.428       1.474       0.046       0.014       3.259    B|187:CD=N (PRO)
       1.611       1.543      -0.068       0.021      -3.249    B|188:CA=CB (VAL)
       1.524       1.459      -0.065       0.020      -3.238    B|215:N=CA (LEU)
       1.611       1.529      -0.082       0.026      -3.166    B|154:CA=CB (THR)
       1.587       1.524      -0.063       0.020      -3.165    B|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      81.226     103.200      21.974       1.500      14.649    B|90:CG=CD=N (PRO)
      97.295     120.100      22.805       2.100      10.859    B|215:CA=C=O (LEU)
     146.149     117.100     -29.049       2.800     -10.375    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     143.334     117.100     -26.234       2.800      -9.369    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     143.348     121.700     -21.648       2.500      -8.659    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      91.323     103.200      11.877       1.500       7.918    B|187:CG=CD=N (PRO)
     125.148     110.200     -14.948       1.900      -7.867    B|215:CB=CA=C (LEU)
     106.386     121.100      14.714       1.900       7.744    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     100.964     111.700      10.736       1.400       7.668    B|90:CA=N=CD (PRO)
      90.784     111.000      20.216       2.700       7.487    B|218:N=CA=C (GLU)
     124.943     110.400     -14.543       2.000      -7.272    B|89:CB=CA=C (GLU)
     139.319     121.700     -17.619       2.500      -7.047    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      94.929     103.300       8.371       1.200       6.976    A|87:N=CA=CB (PRO)
      94.368     111.000      16.632       2.700       6.160    A|186:N=CA=C (HIS)
      96.239     112.100      15.861       2.600       6.100    A|216:N=CA=C (PRO)
     107.365     120.100      12.735       2.100       6.064    B|186:CA=C=O (HIS)
      94.778     111.000      16.222       2.700       6.008    A|242:N=CA=C (THR)
      95.192     111.000      15.808       2.700       5.855    B|204:N=CA=C (ILE)
     103.696     113.600       9.904       1.700       5.826    B|186:CA=CB=CG (HIS)
      95.286     111.000      15.714       2.700       5.820    A|204:N=CA=C (ILE)
     101.148     117.100      15.952       2.800       5.697    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
      96.362     102.600       6.238       1.100       5.671    A|187:N=CA=CB (PRO)
      95.720     111.000      15.280       2.700       5.659    B|222:N=CA=C (PHE)
      98.881     111.700      12.819       2.300       5.573    A|283:CD=CE=NZ (LYS)
     101.156     113.400      12.244       2.200       5.565    A|86:CA=CB=CG (ASP)
     132.521     117.100     -15.421       2.800      -5.507    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     135.345     121.700     -13.645       2.500      -5.458    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     108.892     120.600      11.708       2.200       5.322    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     134.966     121.700     -13.266       2.500      -5.306    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
      97.520     103.800       6.280       1.200       5.233    A|187:CG=CD=N (PRO)
     131.665     117.100     -14.565       2.800      -5.202    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     101.983     113.400      11.417       2.200       5.189    A|89:CA=CB=CG (GLU)
     109.203     120.100      10.897       2.100       5.189    B|86:CA=C=O (ASP)
     139.353     127.000     -12.353       2.400      -5.147    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     105.876     117.200      11.324       2.200       5.147    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     134.445     121.700     -12.745       2.500      -5.098    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      95.117     104.800       9.683       1.900       5.096    B|187:CA=CB=CG (PRO)
     100.489     114.200      13.711       2.700       5.078    A|13:CB=CG=CD (GLU)
      97.605     111.000      13.395       2.700       4.961    B|185:N=CA=C (THR)
      97.379     103.300       5.921       1.200       4.934    B|90:N=CA=CB (PRO)
      87.259     106.500      19.241       3.900       4.934    B|90:CB=CG=CD (PRO)
     101.766     110.600       8.834       1.800       4.908    B|94:N=CA=CB (GLU)
     133.913     121.700     -12.213       2.500      -4.885    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     126.581     119.300      -7.281       1.500      -4.854    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     133.782     121.700     -12.082       2.500      -4.833    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     101.943     110.600       8.657       1.800       4.809    A|218:N=CA=CB (GLU)
      98.081     111.000      12.919       2.700       4.785    B|155:N=CA=C (TRP)
     127.693     117.200     -10.493       2.200      -4.769    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
      99.744     112.100      12.356       2.600       4.752    A|187:N=CA=C (PRO)
     102.117     110.600       8.483       1.800       4.713    A|205:N=CA=CB (GLN)
     105.120     111.700       6.580       1.400       4.700    A|87:CA=N=CD (PRO)
     102.186     110.600       8.414       1.800       4.674    B|205:N=CA=CB (GLN)
     133.327     121.700     -11.627       2.500      -4.651    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     133.300     121.700     -11.600       2.500      -4.640    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     101.292     110.400       9.108       2.000       4.554    B|208:N=CA=CB (LEU)
     133.064     121.700     -11.364       2.500      -4.546    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.154     111.700       9.546       2.100       4.546    B|90:CB=CA=C (PRO)
     101.310     110.400       9.090       2.000       4.545    B|20:N=CA=CB (LEU)
     129.654     121.100      -8.554       1.900      -4.502    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     132.844     121.700     -11.144       2.500      -4.457    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     122.953     111.000     -11.953       2.700      -4.427    B|122:N=CA=C (LYS)
     119.199     110.400      -8.799       2.000      -4.399    B|186:CB=CA=C (HIS)
      99.546     111.000      11.454       2.700       4.242    A|86:N=CA=C (ASP)
     122.434     111.000     -11.434       2.700      -4.235    B|86:N=CA=C (ASP)
     118.206     120.300       2.094       0.500       4.187    A|72:NE=CZ=NH2 (ARG)
     132.164     121.700     -10.464       2.500      -4.186    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     101.278     112.100      10.822       2.600       4.162    A|90:N=CA=C (PRO)
     131.960     121.700     -10.260       2.500      -4.104    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     131.705     121.700     -10.005       2.500      -4.002    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     121.751     111.000     -10.751       2.700      -3.982    B|147:N=CA=C (LYS)
     111.775     120.100       8.325       2.100       3.964    A|186:CA=C=O (HIS)
     100.307     111.000      10.693       2.700       3.960    B|93:N=CA=C (LEU)
     102.713     111.400       8.687       2.200       3.949    B|204:CG1=CB=CG2 (ILE)
     102.514     110.400       7.886       2.000       3.943    A|220:CB=CA=C (MET)
     131.533     121.700      -9.833       2.500      -3.933    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.614     111.000     -10.614       2.700      -3.931    A|147:N=CA=C (LYS)
     100.394     111.000      10.606       2.700       3.928    B|215:N=CA=C (LEU)
     118.457     111.000      -7.457       1.900      -3.925    B|204:CA=CB=CG1 (ILE)
     131.509     121.700      -9.809       2.500      -3.923    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     128.486     121.100      -7.386       1.900      -3.887    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     100.544     111.000      10.456       2.700       3.873    A|37:N=CA=C (ARG)
     122.080     110.500     -11.580       3.000      -3.860    B|104:CD1=CG=CD2 (LEU)
     121.801     113.400      -8.401       2.200      -3.819    A|234:CA=CB=CG (LYS)
     122.192     120.300      -1.892       0.500      -3.784    A|72:NE=CZ=NH1 (ARG)
     127.594     117.100     -10.494       2.800      -3.748    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     131.065     121.700      -9.365       2.500      -3.746    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     106.463     111.700       5.237       1.400       3.740    B|187:CA=N=CD (PRO)
     130.990     121.700      -9.290       2.500      -3.716    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.989     121.700      -9.289       2.500      -3.716    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.954     110.600       6.646       1.800       3.692    B|186:N=CA=CB (HIS)
     102.522     112.100       9.578       2.600       3.684    B|187:N=CA=C (PRO)
     112.367     120.100       7.733       2.100       3.683    A|86:CA=C=O (ASP)
     112.425     120.100       7.675       2.100       3.655    B|218:CA=C=O (GLU)
     127.742     120.100      -7.642       2.100      -3.639    B|18:CA=C=O (VAL)
     130.763     121.700      -9.063       2.500      -3.625    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     104.088     110.600       6.512       1.800       3.618    B|121:N=CA=CB (GLN)
     112.651     120.600       7.949       2.200       3.613    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     127.951     121.100      -6.851       1.900      -3.606    A|86:O(ASP)=A|86:C(ASP)=A|87:N(PRO)
     130.712     121.700      -9.012       2.500      -3.605    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     117.113     110.300      -6.813       1.900      -3.586    A|154:N=CA=CB (THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.596      90.000      87.404      20.000       4.370    A|81:CA=CB=CG=CD1 (PHE)
       5.887      90.000      84.113      20.000       4.206    B|81:CA=CB=CG=CD1 (PHE)
       9.704      90.000      80.296      20.000       4.015    B|53:CA=CB=CG=CD1 (TRP)
     120.263     180.000      59.737      15.000       3.982    B|234:CG=CD=CE=NZ (LYS)
      10.543      90.000      79.457      20.000       3.973    A|53:CA=CB=CG=CD1 (TRP)
    -120.851    -180.000     -59.149      15.000      -3.943    B|184:CB=CG=CD=NE (ARG)
     118.744      60.000     -58.744      15.000      -3.916    B|154:N=CA=CB=CG2 (THR)
    -118.622     -60.000      58.622      15.000       3.908    A|58:CA=CB=CG=CD2 (LEU)
     121.551     180.000      58.449      15.000       3.897    A|223:CB=CG=SD=CE (MET)
     118.392      60.000     -58.392      15.000      -3.893    B|122:CG=CD=CE=NZ (LYS)
     121.673     180.000      58.327      15.000       3.888    B|217:CA=CB=CG=CD (GLU)
     118.040      60.000     -58.040      15.000      -3.869    B|147:CA=CB=CG=CD (LYS)
     122.097     180.000      57.903      15.000       3.860    B|260:CA=CB=CG=SD (MET)
     122.150     180.000      57.850      15.000       3.857    B|94:CA=CB=CG=CD (GLU)
     122.235     180.000      57.765      15.000       3.851    B|57:N=CA=CB=CG2 (ILE)
      -2.249     -60.000     -57.751      15.000      -3.850    B|31:CA=CB=CG=CD2 (LEU)
       2.495      60.000      57.505      15.000       3.834    B|230:CG=CD=CE=NZ (LYS)
     122.897     180.000      57.103      15.000       3.807    B|217:N=CA=CB=CG (GLU)
    -122.934    -180.000     -57.066      15.000      -3.804    A|181:N=CA=CB=CG (GLU)
     123.063     180.000      56.937      15.000       3.796    A|283:CG=CD=CE=NZ (LYS)
      14.531      90.000      75.469      20.000       3.773    A|139:CA=CB=CG=CD1 (TYR)
      14.870      90.000      75.130      20.000       3.756    B|139:CA=CB=CG=CD1 (TYR)
    -124.390    -180.000     -55.610      15.000      -3.707    A|184:CB=CG=CD=NE (ARG)
    -125.487    -180.000     -54.513      15.000      -3.634    A|106:CA=CB=CG=CD (LYS)
    -114.285     -60.000      54.285      15.000       3.619    B|31:N=CA=CB=CG (LEU)
    -125.980    -180.000     -54.020      15.000      -3.601    A|182:CA=CB=CG=CD2 (LEU)
    -113.147     -60.000      53.147      15.000       3.543    B|209:N=CA=CB=CG (GLU)
    -126.865    -180.000     -53.135      15.000      -3.542    A|184:N=CA=CB=CG (ARG)
    -160.761     -90.000      70.761      20.000       3.538    A|186:CA=CB=CG=ND1 (HIS)
     127.426     180.000      52.574      15.000       3.505    A|204:N=CA=CB=CG2 (ILE)
     127.892     180.000      52.108      15.000       3.474    B|111:CA=CB=CG=CD2 (LEU)
     128.173     180.000      51.827      15.000       3.455    A|111:CA=CB=CG=CD2 (LEU)
    -128.203    -180.000     -51.797      15.000      -3.453    B|58:CA=CB=CG=CD2 (LEU)
    -128.588    -180.000     -51.412      15.000      -3.427    B|287:N=CA=CB=SG (CYS)
    -129.063    -180.000     -50.937      15.000      -3.396    A|287:N=CA=CB=SG (CYS)
    -129.064    -180.000     -50.936      15.000      -3.396    B|182:CA=CB=CG=CD2 (LEU)
    -110.877     -60.000      50.877      15.000       3.392    A|209:N=CA=CB=CG (GLU)
    -129.162    -180.000     -50.838      15.000      -3.389    B|289:N=CA=CB=CG (LEU)
    -129.218    -180.000     -50.782      15.000      -3.385    A|234:CA=CB=CG=CD (LYS)
    -129.577    -180.000     -50.423      15.000      -3.362    A|289:N=CA=CB=CG (LEU)
    -130.298    -180.000     -49.702      15.000      -3.313    A|12:N=CA=CB=CG (LEU)
    -109.699     -60.000      49.699      15.000       3.313    B|260:CB=CG=SD=CE (MET)
     130.380     180.000      49.620      15.000       3.308    B|289:CA=CB=CG=CD2 (LEU)
    -130.759    -180.000     -49.241      15.000      -3.283    B|242:N=CA=CB=CG2 (THR)
     109.122      60.000     -49.122      15.000      -3.275    B|209:CA=CB=CG=CD (GLU)
    -131.012    -180.000     -48.988      15.000      -3.266    A|275:CA=CB=CG=CD (ARG)
    -131.035    -180.000     -48.965      15.000      -3.264    A|60:N=CA=CB=CG (MET)
    -108.895     -60.000      48.895      15.000       3.260    A|206:CB=CG=CD=CE (LYS)
     131.167     180.000      48.833      15.000       3.256    A|289:CA=CB=CG=CD2 (LEU)
     108.580      60.000     -48.580      15.000      -3.239    A|209:CA=CB=CG=CD (GLU)
    -108.511     -60.000      48.511      15.000       3.234    A|93:CA=CB=CG=CD2 (LEU)
    -108.066     -60.000      48.066      15.000       3.204    B|206:CB=CG=CD=CE (LYS)
    -132.030    -180.000     -47.970      15.000      -3.198    B|60:N=CA=CB=CG (MET)
    -107.889     -60.000      47.889      15.000       3.193    A|41:CA=CB=CG=CD2 (LEU)
     132.149     180.000      47.851      15.000       3.190    A|94:CA=CB=CG=CD (GLU)
    -132.158    -180.000     -47.842      15.000      -3.189    B|275:CA=CB=CG=CD (ARG)
    -107.203     -60.000      47.203      15.000       3.147    B|12:N=CA=CB=CG (LEU)
    -107.132     -60.000      47.132      15.000       3.142    B|41:CA=CB=CG=CD2 (LEU)
     107.039      60.000     -47.039      15.000      -3.136    B|220:CA=CB=CG=SD (MET)
    -106.882     -60.000      46.882      15.000       3.125    B|181:CA=CB=CG=CD (GLU)
    -105.930     -60.000      45.930      15.000       3.062    B|9:N=CA=CB=CG (ARG)
     105.810      60.000     -45.810      15.000      -3.054    A|147:CA=CB=CG=CD (LYS)
    -134.241    -180.000     -45.759      15.000      -3.051    B|260:N=CA=CB=CG (MET)
     105.599      60.000     -45.599      15.000      -3.040    B|89:N=CA=CB=CG (GLU)
    -134.576    -180.000     -45.424      15.000      -3.028    A|186:N=CA=CB=CG (HIS)
     134.978     180.000      45.022      15.000       3.001    A|234:N=CA=CB=CG (LYS)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.062       0.020       3.106    A|86:CG=CB=OD1=OD2 (ASP)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.185       0.020       9.264    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.123       0.020       6.141    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.115       0.020       5.741    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.115       0.020       5.738    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.111       0.020       5.542    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.102       0.020       5.119    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.094       0.020       4.698    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.094       0.020       4.681    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.089       0.020       4.469    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.088       0.020       4.402    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.087       0.020       4.357    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.086       0.020       4.277    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.080       0.020       3.999    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.077       0.020       3.856    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.068       0.020       3.423    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.063       0.020       3.162    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.062       0.020       3.090    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
       0.442       3.440       2.998       0.200      14.988    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.899       3.670       2.771       0.200      13.855    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.942       3.520       2.578       0.200      12.889    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.313       3.520       2.207       0.200      11.037    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.518       3.670       2.152       0.200      10.760    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.967       3.840       1.873       0.200       9.366    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.805       3.670       1.865       0.200       9.325    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.674       3.440       1.766       0.200       8.829    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.819       3.440       1.621       0.200       8.106    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.924       3.520       1.596       0.200       7.982    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.855       3.440       1.585       0.200       7.927    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.269       3.840       1.571       0.200       7.854    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.961       3.440       1.479       0.200       7.396    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.212       3.670       1.458       0.200       7.290    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.003       3.440       1.437       0.200       7.187    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.271       3.670       1.399       0.200       6.993    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.184       3.570       1.386       0.200       6.930    B|18:CA(VAL)=B|19:CD(PRO)
       1.544       2.820       1.276       0.200       6.379    B|13:OE2(GLU)=B|22:NZ(LYS)
       2.280       3.550       1.270       0.200       6.352    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.227       3.440       1.213       0.200       6.067    A|214:O(SER)=A|216:CD(PRO)
       1.862       3.040       1.178       0.200       5.891    B|219:O(THR)=B|222:O(PHE)
       2.365       3.540       1.175       0.200       5.873    A|204:CG2(ILE)=A|205:N(GLN)
       2.751       3.880       1.129       0.200       5.643    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.578       3.670       1.092       0.200       5.459    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.785       3.860       1.075       0.200       5.376    A|215:CD2(LEU)=A|220:CG(MET)
       1.980       3.040       1.060       0.200       5.298    B|203:O(GLU)=B|204:O(ILE)
       2.463       3.520       1.057       0.200       5.287    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.498       3.540       1.042       0.200       5.211    B|204:CG2(ILE)=B|205:N(GLN)
       2.503       3.520       1.017       0.200       5.085    A|187:CD(PRO)=A|188:N(VAL)
       2.456       3.470       1.014       0.200       5.068    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.441       3.440       0.999       0.200       4.997    B|17:O(GLY)=B|19:CD(PRO)
       2.283       3.270       0.987       0.200       4.934    A|185:C(THR)=A|186:O(HIS)
       2.059       3.040       0.981       0.200       4.904    B|214:O(SER)=B|215:O(LEU)
       1.771       2.740       0.969       0.200       4.843    B|14:OH(TYR)=B|166:OE2(GLU)
       1.773       2.740       0.967       0.200       4.837    A|14:OH(TYR)=A|166:OE2(GLU)
       2.894       3.860       0.966       0.200       4.832    A|201:CG(LYS)=A|220:CE(MET)
       2.082       3.040       0.958       0.200       4.788    A|241:O(THR)=A|242:O(THR)
       2.085       3.040       0.955       0.200       4.775    A|203:O(GLU)=A|204:O(ILE)
       2.871       3.820       0.949       0.200       4.747    A|215:CD2(LEU)=A|220:SD(MET)
       2.497       3.440       0.943       0.200       4.714    B|222:O(PHE)=B|223:CB(MET)
       1.886       2.820       0.934       0.200       4.672    A|87:O(PRO)=A|89:N(GLU)
       2.908       3.840       0.932       0.200       4.661    A|10:CD(PRO)=A|11:CD(PRO)
       2.912       3.840       0.928       0.200       4.639    B|89:CG(GLU)=B|90:CD(PRO)
       2.520       3.440       0.920       0.200       4.599    B|7:O(THR)=B|11:CD(PRO)
       2.921       3.840       0.919       0.200       4.593    B|86:CB(ASP)=B|90:CD(PRO)
       2.122       3.040       0.918       0.200       4.592    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.605       3.520       0.915       0.200       4.577    A|217:CG(GLU)=A|218:N(GLU)
       2.528       3.440       0.912       0.200       4.558    A|13:OE1(GLU)=A|22:CD(LYS)
       2.459       3.370       0.911       0.200       4.554    A|89:C=CG (GLU)
       2.615       3.520       0.905       0.200       4.527    B|184:CG=NH1 (ARG)
       2.964       3.860       0.896       0.200       4.479    A|187:CD(PRO)=A|188:CG2(VAL)
       2.145       3.040       0.895       0.200       4.474    A|242:O(THR)=A|243:O(VAL)
       2.656       3.550       0.894       0.200       4.472    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.159       3.040       0.881       0.200       4.407    B|92:O(GLY)=B|93:O(LEU)
       2.160       3.040       0.880       0.200       4.402    A|86:O(ASP)=A|87:O(PRO)
       2.562       3.440       0.878       0.200       4.390    B|13:OE2(GLU)=B|22:CE(LYS)
       2.643       3.520       0.877       0.200       4.387    A|9:N(ARG)=A|10:CD(PRO)
       2.588       3.460       0.872       0.200       4.362    A|57:O=CG2 (ILE)
       2.969       3.840       0.871       0.200       4.357    B|19:CG(PRO)=B|170:CA(GLY)
       2.602       3.470       0.868       0.200       4.341    B|218:O(GLU)=B|219:CB(THR)
       2.973       3.840       0.867       0.200       4.333    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.838       3.700       0.862       0.200       4.308    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.986       3.840       0.854       0.200       4.272    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.855       3.700       0.845       0.200       4.223    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.208       3.040       0.832       0.200       4.160    B|182:O(LEU)=B|185:O(THR)
       2.453       3.270       0.817       0.200       4.084    A|85:O(ASN)=A|86:CG(ASP)
       2.454       3.270       0.816       0.200       4.078    A|86:C(ASP)=A|87:O(PRO)
       2.855       3.670       0.815       0.200       4.075    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.776       3.590       0.814       0.200       4.071    A|111:CA=CD1 (LEU)
       2.707       3.520       0.813       0.200       4.065    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.414       3.220       0.806       0.200       4.030    A|86:CA=OD1 (ASP)
       2.239       3.040       0.801       0.200       4.004    B|216:O(PRO)=B|218:O(GLU)
       3.039       3.840       0.801       0.200       4.003    B|13:CG(GLU)=B|22:CD(LYS)
       2.644       3.440       0.796       0.200       3.978    A|13:OE1(GLU)=A|22:CE(LYS)
       2.474       3.270       0.796       0.200       3.978    B|93:O(LEU)=B|94:C(GLU)
       2.796       3.590       0.794       0.200       3.970    B|111:CA=CD1 (LEU)
       2.727       3.520       0.793       0.200       3.966    B|146:CG(GLU)=B|149:ND1(HIS)
       2.647       3.440       0.793       0.200       3.964    A|93:O(LEU)=A|94:CB(GLU)
       2.136       2.920       0.784       0.200       3.921    B|218:N=O (GLU)
       2.488       3.270       0.782       0.200       3.909    B|214:C(SER)=B|215:O(LEU)
       2.569       3.350       0.781       0.200       3.907    B|13:CD(GLU)=B|22:NZ(LYS)
       2.410       3.190       0.780       0.200       3.901    A|186:O(HIS)=A|187:CD(PRO)
       2.263       3.040       0.777       0.200       3.885    A|216:O(PRO)=A|217:O(GLU)
       2.594       3.370       0.776       0.200       3.879    A|187:C=CD (PRO)
       3.068       3.840       0.772       0.200       3.858    A|10:CG(PRO)=A|11:CD(PRO)
       2.157       2.920       0.763       0.200       3.816    A|186:N=O (HIS)
       2.680       3.440       0.760       0.200       3.799    B|207:O(ILE)=B|210:CB(PHE)
       2.550       3.300       0.750       0.200       3.748    A|242:CB(THR)=A|243:N(VAL)
       2.842       3.590       0.748       0.200       3.740    B|31:CA=CD2 (LEU)
       2.823       3.570       0.747       0.200       3.737    A|37:CA(ARG)=A|38:CD(PRO)
       2.523       3.270       0.747       0.200       3.736    B|203:C(GLU)=B|204:O(ILE)
       2.703       3.440       0.737       0.200       3.684    B|117:O(THR)=B|121:CB(GLN)
       2.606       3.340       0.734       0.200       3.672    B|222:O=CD2 (PHE)
       3.156       3.890       0.734       0.200       3.669    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.710       3.440       0.730       0.200       3.651    B|187:O=CD (PRO)
       2.841       3.570       0.729       0.200       3.647    A|100:CA(PRO)=A|101:CD(PRO)
       2.622       3.350       0.728       0.200       3.639    A|279:CG(ASP)=A|283:NZ(LYS)
       2.744       3.470       0.726       0.200       3.631    A|87:O(PRO)=A|89:CA(GLU)
       2.846       3.570       0.724       0.200       3.619    B|100:CA(PRO)=B|101:CD(PRO)
       2.738       3.460       0.722       0.200       3.611    B|57:O=CG2 (ILE)
 

  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)
             5.94                B|178:O (GLU)        
             5.14                B|178:CB (GLU)       
             4.92                B|207:C (ILE)        
             4.86                B|207:CG1 (ILE)      
             4.54                A|183:CB (SER)       
             4.12                A|183:OG (SER)       
             3.92                A|252:CD1 (ILE)      
             3.92                B|156:N (ASP)        
             3.87                B|252:CD1 (ILE)      
             3.81                A|156:N (ASP)        
             3.54                B|207:CD1 (ILE)      
             3.40                B|99:OG1 (THR)       
             3.38                A|99:OG1 (THR)       
             3.35                B|207:CA (ILE)       
             3.31                A|272:O (GLN)        
             3.30                A|183:CA (SER)       
             3.29                B|272:O (GLN)        
             3.26                B|207:N (ILE)        
             3.20                B|207:CB (ILE)       
             3.14                B|207:CG2 (ILE)      
             3.09                A|92:CA (GLY)        
             3.08                A|8:O (SER)          
             3.07                B|92:CA (GLY)        
             3.04                B|8:O (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
            98.87                A|35:CG (GLN)        
            98.87                B|35:CG (GLN)        
            94.72                A|154:CG2 (THR)      
            94.72                B|154:CG2 (THR)      
            91.99                B|154:OG1 (THR)      
            91.99                A|154:OG1 (THR)      
            91.13                A|177:NE2 (GLN)      
            91.13                B|177:NE2 (GLN)      
            89.51                B|177:OE1 (GLN)      
            89.51                A|177:OE1 (GLN)      
            88.86                A|104:CD2 (LEU)      
            88.86                B|104:CD2 (LEU)      
            88.40                B|35:OE1 (GLN)       
            88.40                A|35:OE1 (GLN)       
            88.20                B|26:OE2 (GLU)       
            88.20                A|26:OE2 (GLU)       
            87.60                B|234:CG (LYS)       
            87.60                A|234:CG (LYS)       
            86.79                B|104:CD1 (LEU)      
            86.79                A|104:CD1 (LEU)      
            86.44                B|22:CG (LYS)        
            86.44                A|22:CG (LYS)        
            86.20                A|260:CG (MET)       
            86.20                B|260:CG (MET)       
            82.68                B|234:CD (LYS)       
            82.68                A|234:CD (LYS)       
            81.48                B|181:OE1 (GLU)      
            81.48                A|181:OE1 (GLU)      
            81.18                B|22:CE (LYS)        
            81.18                A|22:CE (LYS)        
            80.30                A|283:NZ (LYS)       
            80.30                B|283:NZ (LYS)       
            79.54                A|181:CD (GLU)       
            79.54                B|181:CD (GLU)       
            78.92                A|260:CE (MET)       
            78.92                B|260:CE (MET)       
            78.15                A|63:OE1 (GLN)       
            78.15                B|63:OE1 (GLN)       
            77.24                B|26:OE1 (GLU)       
            77.24                A|26:OE1 (GLU)       
            76.01                A|7:O (THR)          
            73.44                A|234:NZ (LYS)       
            73.44                B|234:NZ (LYS)       
            72.86                A|23:OH (TYR)        
            72.86                B|23:OH (TYR)        
            72.67                B|35:NE2 (GLN)       
            72.67                A|35:NE2 (GLN)       
            71.63                B|207:O (ILE)        
            69.52                B|178:OE2 (GLU)      
            66.31                B|178:OE1 (GLU)      
            66.12                A|183:O (SER)        
            65.54                B|178:CD (GLU)       
            64.84                B|234:CE (LYS)       
            64.84                A|234:CE (LYS)       
            63.87                B|22:NZ (LYS)        
            63.87                A|22:NZ (LYS)        
            63.66                A|63:NE2 (GLN)       
            63.66                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.137
       116.3     A|90:CG(PRO)        
        76.7     A|89:OE2(GLU)       
        68.0     A|38:CB(PRO)        
        66.2     A|89:CD(GLU)        
        65.1     B|9:NH2(ARG)        
        51.7     A|90:CB(PRO)        
        43.0     A|90:CD(PRO)        
        42.1     A|89:CG(GLU)        
        39.9     B|90:CD(PRO)        
        31.8     B|9:CZ(ARG)         
        31.0     A|38:CG(PRO)        
        29.3     B|90:N(PRO)         
        27.5     A|87:CG(PRO)        
        25.6     B|215:CA(LEU)       
        25.3     B|215:C(LEU)        
        24.1     B|19:CD(PRO)        
        22.6     B|90:CG(PRO)        
        22.5     B|187:N(PRO)        
        22.2     B|186:C(HIS)        
        21.8     A|187:CD(PRO)       
        21.7     A|86:CG(ASP)        
        21.7     B|186:CA(HIS)       
        21.6     A|89:OE1(GLU)       
        19.4     B|215:O(LEU)        
        19.2     B|90:CA(PRO)        
        19.2     B|18:CA(VAL)        
        18.9     A|186:C(HIS)        
        18.4     B|9:NH1(ARG)        
        18.2     A|38:CA(PRO)        
        17.9     A|10:CD(PRO)        
        17.6     B|89:CA(GLU)        
        17.4     A|186:O(HIS)        
        17.2     A|87:O(PRO)         
        17.1     A|187:N(PRO)        
        16.9     A|90:CA(PRO)        
        16.8     A|86:OD1(ASP)       
        16.6     B|89:C(GLU)         
        16.0     B|222:O(PHE)        
        15.4     B|187:CD(PRO)       
        14.4     B|86:CA(ASP)        
        14.1     B|186:O(HIS)        
        14.0     B|218:O(GLU)        
        13.9     B|86:C(ASP)         
        13.8     A|205:N(GLN)        
        13.7     A|86:CA(ASP)        
        13.0     A|90:C(PRO)         
        13.0     B|216:N(PRO)        
        13.0     A|86:N(ASP)         
        12.9     A|216:CD(PRO)       
        12.7     A|215:CD2(LEU)      
        12.6     A|242:O(THR)        
        12.3     A|87:CB(PRO)        
        12.3     B|93:O(LEU)         
        12.3     B|13:OE2(GLU)       
        12.2     A|204:O(ILE)        
        12.1     B|205:N(GLN)        
        12.0     A|187:CA(PRO)       
        12.0     A|217:O(GLU)        
        11.9     B|204:O(ILE)        
        11.9     B|22:NZ(LYS)        
        11.7     A|204:CG2(ILE)      
        11.2     A|86:O(ASP)         
        11.2     A|85:C(ASN)         
        11.1     A|11:CD(PRO)        
        10.8     A|204:C(ILE)        
        10.8     A|86:C(ASP)         
        10.7     A|186:CA(HIS)       
        10.7     A|89:CB(GLU)        
        10.7     A|90:O(PRO)         
        10.6     B|187:CA(PRO)       
        10.6     B|10:CD(PRO)        
        10.5     B|204:C(ILE)        
        10.5     A|89:CA(GLU)        
        10.4     A|205:CA(GLN)       
        10.4     B|122:N(LYS)        
        10.3     B|18:C(VAL)         
        10.3     A|188:N(VAL)        
        10.2     A|38:CD(PRO)        
        10.0     B|218:N(GLU)        
         9.9     B|122:CA(LYS)       
         9.9     A|185:C(THR)        
         9.9     B|187:CG(PRO)       
         9.8     A|87:CA(PRO)        
         9.8     A|90:N(PRO)         
         9.6     A|242:C(THR)        
         9.5     A|187:C(PRO)        
         9.3     A|13:OE1(GLU)       
         9.1     A|89:N(GLU)         
         9.0     B|11:CD(PRO)        
         8.9     A|186:N(HIS)        
         8.9     A|86:CB(ASP)        
         8.9     B|219:O(THR)        
         8.8     B|19:CG(PRO)        
         8.8     A|87:N(PRO)         
         8.8     B|185:C(THR)        
         8.8     A|216:C(PRO)        
         8.8     A|220:CG(MET)       
         8.7     B|121:C(GLN)        
         8.6     B|218:CA(GLU)       
         8.6     B|121:CA(GLN)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
