 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0158       0.808      6166.88       1.307
     ANGL bond angles (degs)        6406       2.000        1.86       1.161     17257.62       2.694
     TORS split-harmonic tors       1049       0.000       23.87       1.525         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.87                  3327.16       3.172
     TRIG.onal planes (angs)         110       2.000      0.0136       0.681       102.08       0.928
     PLAN general plane (angs)       666       5.000      0.0289       1.444      6946.68      10.430
     BCORrelations (angs*2)         4718      20.000       1.800       0.307      8898.55       1.886
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5339       4.000                             55898.63
     CHIRAL (gelly semiharmon)       584       5.000                                71.56
     SIM similarity restraint for NCS and/or TARGET                               9157.14
     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                           6.03 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         9 bond lengths. Worst is    11.4 sigs     1.95 Angs A|187:CB=CG (PRO)
 WARNING:        43 bond angles.  Worst is    14.0 sigs    98.91 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         7 planes.       Worst is    18.7 sigs     0.37 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        53 idealD contacts. Worst    15.6 sigs     0.56 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0158         1.858  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.950       1.506      -0.444       0.039     -11.387    A|187:CB=CG (PRO)
       1.915       1.506      -0.409       0.039     -10.477    A|90:CB=CG (PRO)
       1.406       1.229      -0.177       0.019      -9.312    A|86:C=O (ASP)
       1.468       1.338      -0.130       0.019      -6.835    B|86:C(ASP)=B|87:N(PRO)
       1.101       1.229       0.128       0.019       6.720    B|215:C=O (LEU)
       1.469       1.336      -0.133       0.023      -5.766    A|185:C(THR)=A|186:N(HIS)
       1.394       1.474       0.080       0.014       5.736    B|90:CD=N (PRO)
       1.225       1.495       0.270       0.050       5.401    B|90:CB=CG (PRO)
       1.656       1.525      -0.131       0.026      -5.024    B|89:CA=C (GLU)
       1.745       1.495      -0.250       0.050      -4.996    A|38:CB=CG (PRO)
       1.625       1.531      -0.094       0.020      -4.710    B|187:CA=CB (PRO)
       1.617       1.524      -0.093       0.020      -4.633    B|187:CA=C (PRO)
       1.638       1.525      -0.113       0.026      -4.350    B|86:CA=C (ASP)
       1.645       1.502      -0.143       0.033      -4.318    B|90:CG=CD (PRO)
       1.420       1.338      -0.082       0.019      -4.310    A|86:C(ASP)=A|87:N(PRO)
       1.361       1.502       0.141       0.033       4.285    A|87:CG=CD (PRO)
       1.541       1.468      -0.073       0.017      -4.279    B|187:N=CA (PRO)
       1.430       1.336      -0.094       0.023      -4.100    B|214:C(SER)=B|215:N(LEU)
       1.414       1.515       0.101       0.025       4.056    B|9:CG=CD (ARG)
       1.619       1.512      -0.107       0.027      -3.960    A|90:CG=CD (PRO)
       1.534       1.468      -0.066       0.017      -3.860    A|90:N=CA (PRO)
       1.621       1.525      -0.096       0.026      -3.689    B|9:CA=C (ARG)
       1.405       1.468       0.063       0.017       3.678    A|87:N=CA (PRO)
       1.628       1.544      -0.084       0.023      -3.641    B|204:CA=CB (ILE)
       1.596       1.524      -0.072       0.020      -3.620    B|90:CA=C (PRO)
       1.595       1.524      -0.071       0.020      -3.538    A|187:CA=C (PRO)
       1.259       1.500       0.241       0.069       3.493    B|204:CG1=CD1 (ILE)
       1.256       1.336       0.080       0.023       3.481    A|85:C(ASN)=A|86:N(ASP)
       1.623       1.544      -0.079       0.023      -3.454    A|204:CA=CB (ILE)
       1.665       1.495      -0.170       0.050      -3.399    A|87:CB=CG (PRO)
       1.273       1.338       0.065       0.019       3.395    A|37:C(ARG)=A|38:N(PRO)
       1.370       1.326      -0.044       0.013      -3.379    B|9:CZ=NH1 (ARG)
       1.401       1.338      -0.063       0.019      -3.312    A|18:C(VAL)=A|19:N(PRO)
       1.463       1.535       0.072       0.022       3.285    B|186:CA=CB (HIS)
       1.524       1.468      -0.056       0.017      -3.266    B|90:N=CA (PRO)
       1.612       1.529      -0.083       0.026      -3.211    B|154:CA=CB (THR)
       1.523       1.459      -0.064       0.020      -3.196    A|188:N=CA (VAL)
       1.399       1.338      -0.061       0.019      -3.186    B|29:C(GLY)=B|30:N(PRO)
       1.518       1.474      -0.044       0.014      -3.164    B|87:CD=N (PRO)
       1.443       1.525       0.082       0.026       3.161    A|85:CA=C (ASN)
       1.396       1.338      -0.058       0.019      -3.061    A|10:C(PRO)=A|11:N(PRO)
       1.471       1.531       0.060       0.020       3.004    A|38:CA=CB (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      98.911     128.400      29.489       2.100      14.043    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
     101.545     128.400      26.855       2.100      12.788    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      95.463     120.100      24.637       2.100      11.732    B|215:CA=C=O (LEU)
     147.794     117.100     -30.694       2.800     -10.962    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      86.782     103.200      16.418       1.500      10.946    B|187:CG=CD=N (PRO)
     133.707     119.300     -14.407       1.500      -9.605    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     100.973     120.100      19.127       2.100       9.108    B|186:CA=C=O (HIS)
      99.056     111.700      12.644       1.400       9.031    A|87:CA=N=CD (PRO)
     143.743     121.700     -22.043       2.500      -8.817    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     143.161     121.700     -21.461       2.500      -8.584    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      90.264     111.000      20.736       2.700       7.680    B|218:N=CA=C (GLU)
      94.463     111.700      17.237       2.300       7.494    A|283:CD=CE=NZ (LYS)
      92.768     112.100      19.332       2.600       7.435    A|216:N=CA=C (PRO)
      91.546     111.000      19.454       2.700       7.205    A|186:N=CA=C (HIS)
     123.553     110.200     -13.353       1.900      -7.028    B|215:CB=CA=C (LEU)
     136.751     117.100     -19.651       2.800      -7.018    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     139.038     121.700     -17.338       2.500      -6.935    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
      98.365     113.400      15.035       2.200       6.834    A|86:CA=CB=CG (ASP)
     105.952     120.100      14.148       2.100       6.737    A|186:CA=C=O (HIS)
      94.828     112.100      17.272       2.600       6.643    B|187:N=CA=C (PRO)
     129.246     119.300      -9.946       1.500      -6.631    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
      95.471     102.600       7.129       1.100       6.481    A|187:N=CA=CB (PRO)
     133.395     121.100     -12.295       1.900      -6.471    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
      93.574     111.000      17.426       2.700       6.454    A|242:N=CA=C (THR)
     109.466     121.100      11.634       1.900       6.123    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     100.417     117.100      16.683       2.800       5.958    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
      94.944     111.000      16.056       2.700       5.947    B|204:N=CA=C (ILE)
      94.966     111.000      16.034       2.700       5.939    B|185:N=CA=C (THR)
     141.139     127.000     -14.139       2.400      -5.891    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     133.413     117.100     -16.313       2.800      -5.826    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
      95.370     111.000      15.630       2.700       5.789    A|204:N=CA=C (ILE)
      95.385     111.000      15.615       2.700       5.783    B|222:N=CA=C (PHE)
      94.671     103.200       8.529       1.500       5.686    B|90:CG=CD=N (PRO)
     121.638     110.400     -11.238       2.000      -5.619    B|89:CB=CA=C (GLU)
     108.988     120.600      11.612       2.200       5.278    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      93.366     105.400      12.034       2.300       5.232    A|187:CB=CG=CD (PRO)
     104.380     111.700       7.320       1.400       5.229    B|90:CA=N=CD (PRO)
     134.506     121.700     -12.806       2.500      -5.123    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
      98.883     112.100      13.217       2.600       5.084    A|90:N=CA=C (PRO)
     102.325     113.400      11.075       2.200       5.034    A|89:CA=CB=CG (GLU)
     104.461     111.500       7.039       1.400       5.028    A|187:CA=N=CD (PRO)
      99.046     112.100      13.054       2.600       5.021    A|187:N=CA=C (PRO)
      97.454     111.000      13.546       2.700       5.017    B|155:N=CA=C (TRP)
     101.994     110.600       8.606       1.800       4.781    B|94:N=CA=CB (GLU)
     133.613     121.700     -11.913       2.500      -4.765    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     133.567     121.700     -11.867       2.500      -4.747    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     133.565     121.700     -11.865       2.500      -4.746    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     102.145     110.600       8.455       1.800       4.697    B|205:N=CA=CB (GLN)
     101.589     114.200      12.611       2.700       4.671    A|13:CB=CG=CD (GLU)
     123.343     111.000     -12.343       2.700      -4.571    B|122:N=CA=C (LYS)
     117.225     123.600       6.375       1.400       4.554    B|9:CD=NE=CZ (ARG)
     123.218     111.000     -12.218       2.700      -4.525    B|86:N=CA=C (ASP)
     101.385     110.400       9.015       2.000       4.508    B|208:N=CA=CB (LEU)
     102.530     110.600       8.070       1.800       4.483    A|218:N=CA=CB (GLU)
      97.940     103.300       5.360       1.200       4.467    B|187:N=CA=CB (PRO)
     102.624     110.600       7.976       1.800       4.431    A|205:N=CA=CB (GLN)
     102.676     110.600       7.924       1.800       4.402    B|121:N=CA=CB (GLN)
     126.830     117.200      -9.630       2.200      -4.377    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     109.830     120.200      10.370       2.400       4.321    B|10:CA=C=O (PRO)
      95.475     105.400       9.925       2.300       4.315    B|19:CB=CG=CD (PRO)
     132.421     121.700     -10.721       2.500      -4.289    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     125.769     114.200     -11.569       2.700      -4.285    A|89:CB=CG=CD (GLU)
     121.493     111.700      -9.793       2.300      -4.258    B|22:CD=CE=NZ (LYS)
     132.308     121.700     -10.608       2.500      -4.243    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     125.638     114.200     -11.438       2.700      -4.236    B|89:CB=CG=CD (GLU)
     132.144     121.700     -10.444       2.500      -4.178    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     102.381     111.500       9.119       2.200       4.145    A|123:N=CA=CB (VAL)
     131.983     121.700     -10.283       2.500      -4.113    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     113.293     121.100       7.807       1.900       4.109    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     102.251     110.400       8.149       2.000       4.075    A|220:CB=CA=C (MET)
     124.331     116.200      -8.131       2.000      -4.066    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     118.523     110.400      -8.123       2.000      -4.061    B|9:CB=CA=C (ARG)
     136.707     127.000      -9.707       2.400      -4.045    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     106.727     113.600       6.873       1.700       4.043    B|186:CA=CB=CG (HIS)
     108.343     117.200       8.857       2.200       4.026    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     117.829     111.000      -6.829       1.700      -4.017    B|104:CB=CG=CD1 (LEU)
     120.323     111.500      -8.823       2.200      -4.011    B|18:N=CA=CB (VAL)
     102.629     111.400       8.771       2.200       3.987    B|204:CG1=CB=CG2 (ILE)
     131.639     121.700      -9.939       2.500      -3.975    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     121.652     111.000     -10.652       2.700      -3.945    B|147:N=CA=C (LYS)
      91.171     106.500      15.329       3.900       3.930    A|87:CB=CG=CD (PRO)
     131.491     121.700      -9.791       2.500      -3.916    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     100.432     111.000      10.568       2.700       3.914    B|93:N=CA=C (LEU)
     100.444     111.000      10.556       2.700       3.910    B|215:N=CA=C (LEU)
     121.924     113.400      -8.524       2.200      -3.874    A|234:CA=CB=CG (LYS)
     131.299     121.700      -9.599       2.500      -3.840    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     103.812     110.600       6.788       1.800       3.771    A|155:N=CA=CB (TRP)
     103.210     111.500       8.290       2.200       3.768    B|270:N=CA=CB (VAL)
     131.118     121.700      -9.418       2.500      -3.767    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     131.055     121.700      -9.355       2.500      -3.742    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     131.002     121.700      -9.302       2.500      -3.721    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.988     121.700      -9.288       2.500      -3.715    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     127.502     117.100     -10.402       2.800      -3.715    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.886     121.700      -9.186       2.500      -3.674    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.994     110.600       6.606       1.800       3.670    B|273:N=CA=CB (ASN)
     103.068     110.400       7.332       2.000       3.666    B|20:N=CA=CB (LEU)
     112.458     120.100       7.642       2.100       3.639    B|218:CA=C=O (GLU)
     127.204     117.100     -10.104       2.800      -3.609    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     120.659     111.000      -9.659       2.700      -3.577    A|147:N=CA=C (LYS)
     118.517     120.300       1.783       0.500       3.565    A|72:NE=CZ=NH1 (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.489      90.000      87.511      20.000       4.376    A|81:CA=CB=CG=CD1 (PHE)
       6.034      90.000      83.966      20.000       4.198    B|81:CA=CB=CG=CD1 (PHE)
       8.556      90.000      81.444      20.000       4.072    B|53:CA=CB=CG=CD1 (TRP)
       9.286      90.000      80.714      20.000       4.036    A|53:CA=CB=CG=CD1 (TRP)
     120.315     180.000      59.685      15.000       3.979    B|94:CA=CB=CG=CD (GLU)
       0.867      60.000      59.133      15.000       3.942    B|230:CG=CD=CE=NZ (LYS)
     120.870     180.000      59.130      15.000       3.942    B|122:CG=CD=CE=NZ (LYS)
     120.874     180.000      59.126      15.000       3.942    B|217:CA=CB=CG=CD (GLU)
      -0.988     -60.000     -59.012      15.000      -3.934    B|31:CA=CB=CG=CD2 (LEU)
    -118.408     -60.000      58.408      15.000       3.894    A|58:CA=CB=CG=CD2 (LEU)
     118.115      60.000     -58.115      15.000      -3.874    B|154:N=CA=CB=CG2 (THR)
     121.907     180.000      58.093      15.000       3.873    A|283:CG=CD=CE=NZ (LYS)
     122.241     180.000      57.759      15.000       3.851    B|57:N=CA=CB=CG2 (ILE)
    -122.394    -180.000     -57.606      15.000      -3.840    B|184:CB=CG=CD=NE (ARG)
     122.418     180.000      57.582      15.000       3.839    B|260:CA=CB=CG=SD (MET)
    -123.035    -180.000     -56.965      15.000      -3.798    A|181:N=CA=CB=CG (GLU)
      14.299      90.000      75.701      20.000       3.785    A|139:CA=CB=CG=CD1 (TYR)
     123.269     180.000      56.731      15.000       3.782    B|147:CA=CB=CG=CD (LYS)
      14.765      90.000      75.235      20.000       3.762    B|139:CA=CB=CG=CD1 (TYR)
    -123.743    -180.000     -56.257      15.000      -3.750    A|184:N=CA=CB=CG (ARG)
     123.764     180.000      56.236      15.000       3.749    B|234:CG=CD=CE=NZ (LYS)
     124.466     180.000      55.534      15.000       3.702    B|217:N=CA=CB=CG (GLU)
    -115.015     -60.000      55.015      15.000       3.668    B|31:N=CA=CB=CG (LEU)
     125.066     180.000      54.934      15.000       3.662    A|223:CB=CG=SD=CE (MET)
    -125.890    -180.000     -54.110      15.000      -3.607    A|182:CA=CB=CG=CD2 (LEU)
    -126.019    -180.000     -53.981      15.000      -3.599    A|106:CA=CB=CG=CD (LYS)
    -161.932     -90.000      71.932      20.000       3.597    A|186:CA=CB=CG=ND1 (HIS)
    -113.722     -60.000      53.722      15.000       3.581    B|209:N=CA=CB=CG (GLU)
    -126.636    -180.000     -53.364      15.000      -3.558    A|184:CB=CG=CD=NE (ARG)
    -126.744    -180.000     -53.256      15.000      -3.550    A|234:CA=CB=CG=CD (LYS)
     127.792     180.000      52.208      15.000       3.481    B|111:CA=CB=CG=CD2 (LEU)
    -127.934    -180.000     -52.066      15.000      -3.471    B|58:CA=CB=CG=CD2 (LEU)
    -111.877     -60.000      51.877      15.000       3.458    B|260:CB=CG=SD=CE (MET)
     128.604     180.000      51.396      15.000       3.426    A|204:N=CA=CB=CG2 (ILE)
    -128.704    -180.000     -51.296      15.000      -3.420    A|12:N=CA=CB=CG (LEU)
     128.742     180.000      51.258      15.000       3.417    A|111:CA=CB=CG=CD2 (LEU)
    -128.826    -180.000     -51.174      15.000      -3.412    A|287:N=CA=CB=SG (CYS)
    -110.884     -60.000      50.884      15.000       3.392    A|209:N=CA=CB=CG (GLU)
    -129.453    -180.000     -50.547      15.000      -3.370    A|289:N=CA=CB=CG (LEU)
    -129.585    -180.000     -50.415      15.000      -3.361    B|182:CA=CB=CG=CD2 (LEU)
    -129.719    -180.000     -50.281      15.000      -3.352    B|287:N=CA=CB=SG (CYS)
     110.228      60.000     -50.228      15.000      -3.349    B|89:N=CA=CB=CG (GLU)
    -129.875    -180.000     -50.125      15.000      -3.342    B|289:N=CA=CB=CG (LEU)
     109.694      60.000     -49.694      15.000      -3.313    B|209:CA=CB=CG=CD (GLU)
     130.339     180.000      49.661      15.000       3.311    B|289:CA=CB=CG=CD2 (LEU)
    -130.980    -180.000     -49.020      15.000      -3.268    A|275:CA=CB=CG=CD (ARG)
    -109.001     -60.000      49.001      15.000       3.267    A|206:CB=CG=CD=CE (LYS)
    -131.072    -180.000     -48.928      15.000      -3.262    A|60:N=CA=CB=CG (MET)
     108.924      60.000     -48.924      15.000      -3.262    A|209:CA=CB=CG=CD (GLU)
     131.081     180.000      48.919      15.000       3.261    A|94:CA=CB=CG=CD (GLU)
    -131.230    -180.000     -48.770      15.000      -3.251    B|242:N=CA=CB=CG2 (THR)
    -108.605     -60.000      48.605      15.000       3.240    B|206:CB=CG=CD=CE (LYS)
    -131.737    -180.000     -48.263      15.000      -3.218    B|60:N=CA=CB=CG (MET)
    -108.021     -60.000      48.021      15.000       3.201    A|41:CA=CB=CG=CD2 (LEU)
    -107.775     -60.000      47.775      15.000       3.185    B|41:CA=CB=CG=CD2 (LEU)
    -107.259     -60.000      47.259      15.000       3.151    B|181:CA=CB=CG=CD (GLU)
    -106.757     -60.000      46.757      15.000       3.117    A|93:CA=CB=CG=CD2 (LEU)
    -133.630    -180.000     -46.370      15.000      -3.091    B|275:CA=CB=CG=CD (ARG)
    -133.645    -180.000     -46.355      15.000      -3.090    B|260:N=CA=CB=CG (MET)
    -106.227     -60.000      46.227      15.000       3.082    B|178:N=CA=CB=CG (GLU)
    -106.222     -60.000      46.222      15.000       3.081    B|12:N=CA=CB=CG (LEU)
    -106.027     -60.000      46.027      15.000       3.068    B|13:CA=CB=CG=CD (GLU)
     133.990     180.000      46.010      15.000       3.067    A|289:CA=CB=CG=CD2 (LEU)
     105.808      60.000     -45.808      15.000      -3.054    A|147:CA=CB=CG=CD (LYS)
     105.683      60.000     -45.683      15.000      -3.046    B|220:CA=CB=CG=SD (MET)
    -105.397     -60.000      45.397      15.000       3.026    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
       0.375       0.020      18.745    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.162       0.020       8.121    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.150       0.020       7.480    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.124       0.020       6.208    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.122       0.020       6.113    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.119       0.020       5.943    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.114       0.020       5.723    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.094       0.020       4.675    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.090       0.020       4.481    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.089       0.020       4.463    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.088       0.020       4.385    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.086       0.020       4.314    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.079       0.020       3.965    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.073       0.020       3.639    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.071       0.020       3.566    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.068       0.020       3.379    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.067       0.020       3.346    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.065       0.020       3.232    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.064       0.020       3.205    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.062       0.020       3.084    A|90:C=A|90:CA=A|90:O=A|91:N=A|91:CA
       0.061       0.020       3.073    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.061       0.020       3.034    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.557       3.670       3.113       0.200      15.563    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.849       3.520       2.671       0.200      13.355    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.957       3.440       2.483       0.200      12.415    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.210       3.670       2.460       0.200      12.300    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.062       3.520       2.458       0.200      12.292    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.610       3.840       2.230       0.200      11.149    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.580       3.670       2.090       0.200      10.451    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.451       3.440       1.989       0.200       9.946    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.494       3.440       1.946       0.200       9.729    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.942       3.840       1.898       0.200       9.489    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.700       3.520       1.820       0.200       9.102    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.943       3.670       1.727       0.200       8.634    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.723       3.440       1.717       0.200       8.586    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.112       2.820       1.708       0.200       8.542    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.732       3.440       1.708       0.200       8.540    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.982       3.670       1.688       0.200       8.440    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.768       3.440       1.672       0.200       8.362    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.075       3.570       1.495       0.200       7.475    B|18:CA(VAL)=B|19:CD(PRO)
       2.085       3.550       1.465       0.200       7.326    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.032       3.470       1.438       0.200       7.192    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.090       3.520       1.430       0.200       7.149    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.286       3.670       1.384       0.200       6.922    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.516       3.840       1.324       0.200       6.618    B|89:CG(GLU)=B|90:CD(PRO)
       2.242       3.540       1.298       0.200       6.490    A|204:CG2(ILE)=A|205:N(GLN)
       2.165       3.440       1.275       0.200       6.373    B|13:OE2(GLU)=B|22:CE(LYS)
       2.168       3.440       1.272       0.200       6.358    A|214:O(SER)=A|216:CD(PRO)
       2.121       3.350       1.229       0.200       6.143    B|13:CD(GLU)=B|22:NZ(LYS)
       2.645       3.860       1.215       0.200       6.077    A|215:CD2(LEU)=A|220:CG(MET)
       2.632       3.840       1.208       0.200       6.042    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.492       3.700       1.208       0.200       6.038    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.833       3.040       1.207       0.200       6.037    B|203:O(GLU)=B|204:O(ILE)
       1.839       3.040       1.201       0.200       6.007    B|219:O(THR)=B|222:O(PHE)
       2.360       3.540       1.180       0.200       5.898    B|204:CG2(ILE)=B|205:N(GLN)
       2.732       3.880       1.148       0.200       5.741    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.404       3.550       1.146       0.200       5.731    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.321       3.440       1.119       0.200       5.593    A|13:OE1(GLU)=A|22:CE(LYS)
       2.402       3.520       1.118       0.200       5.591    A|187:CD(PRO)=A|188:N(VAL)
       2.324       3.440       1.116       0.200       5.582    A|13:OE1(GLU)=A|22:CD(LYS)
       2.588       3.700       1.112       0.200       5.558    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.947       3.040       1.093       0.200       5.465    A|203:O(GLU)=A|204:O(ILE)
       2.739       3.820       1.081       0.200       5.406    A|215:CD2(LEU)=A|220:SD(MET)
       2.040       3.120       1.080       0.200       5.402    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.961       3.040       1.079       0.200       5.396    A|86:O(ASP)=A|87:O(PRO)
       2.366       3.440       1.074       0.200       5.371    B|7:O(THR)=B|11:CD(PRO)
       1.973       3.040       1.067       0.200       5.334    A|241:O(THR)=A|242:O(THR)
       2.453       3.520       1.067       0.200       5.333    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.476       3.520       1.044       0.200       5.220    A|217:CG(GLU)=A|218:N(GLU)
       2.227       3.270       1.043       0.200       5.214    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.020       3.040       1.020       0.200       5.101    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.720       2.740       1.020       0.200       5.099    A|14:OH(TYR)=A|166:OE2(GLU)
       1.722       2.740       1.018       0.200       5.088    B|14:OH(TYR)=B|166:OE2(GLU)
       2.254       3.270       1.016       0.200       5.078    A|185:C(THR)=A|186:O(HIS)
       2.432       3.440       1.008       0.200       5.041    B|17:O(GLY)=B|19:CD(PRO)
       2.857       3.840       0.983       0.200       4.916    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.858       3.840       0.982       0.200       4.911    A|10:CD(PRO)=A|11:CD(PRO)
       2.063       3.040       0.977       0.200       4.884    B|92:O(GLY)=B|93:O(LEU)
       2.864       3.840       0.976       0.200       4.882    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.080       3.040       0.960       0.200       4.798    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.902       3.860       0.958       0.200       4.790    A|201:CG(LYS)=A|220:CE(MET)
       2.914       3.870       0.956       0.200       4.780    B|18:CA(VAL)=B|19:CG(PRO)
       1.965       2.920       0.955       0.200       4.774    A|186:N=O (HIS)
       2.907       3.860       0.953       0.200       4.767    A|187:CD(PRO)=A|188:CG2(VAL)
       2.402       3.350       0.948       0.200       4.739    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.403       3.350       0.947       0.200       4.735    A|279:CG(ASP)=A|283:NZ(LYS)
       2.098       3.040       0.942       0.200       4.712    B|216:O(PRO)=B|218:O(GLU)
       2.431       3.370       0.939       0.200       4.697    A|187:C=CD (PRO)
       2.582       3.520       0.938       0.200       4.691    B|184:CG=NH1 (ARG)
       2.502       3.440       0.938       0.200       4.691    B|222:O(PHE)=B|223:CB(MET)
       2.636       3.570       0.934       0.200       4.668    B|89:CA(GLU)=B|90:CD(PRO)
       2.527       3.460       0.933       0.200       4.667    A|57:O=CG2 (ILE)
       2.588       3.520       0.932       0.200       4.658    A|9:N(ARG)=A|10:CD(PRO)
       2.597       3.520       0.923       0.200       4.616    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.125       3.040       0.915       0.200       4.575    A|242:O(THR)=A|243:O(VAL)
       1.910       2.820       0.910       0.200       4.550    A|87:O(PRO)=A|89:N(GLU)
       2.944       3.840       0.896       0.200       4.481    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.459       3.350       0.891       0.200       4.453    A|13:CD(GLU)=A|22:NZ(LYS)
       2.952       3.840       0.888       0.200       4.439    B|13:CG(GLU)=B|22:CE(LYS)
       2.952       3.840       0.888       0.200       4.438    B|13:CG(GLU)=B|22:CD(LYS)
       2.783       3.670       0.887       0.200       4.434    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.388       3.270       0.882       0.200       4.412    A|85:O(ASN)=A|86:CG(ASP)
       2.160       3.040       0.880       0.200       4.398    B|182:O(LEU)=B|185:O(THR)
       2.650       3.520       0.870       0.200       4.350    B|18:N(VAL)=B|19:CD(PRO)
       2.802       3.670       0.868       0.200       4.339    B|17:C(GLY)=B|19:CD(PRO)
       2.322       3.190       0.868       0.200       4.338    B|186:O(HIS)=B|187:CD(PRO)
       2.407       3.270       0.863       0.200       4.317    B|203:C(GLU)=B|204:O(ILE)
       2.581       3.440       0.859       0.200       4.295    B|207:O(ILE)=B|210:CB(PHE)
       2.617       3.470       0.853       0.200       4.265    B|218:O(GLU)=B|219:CB(THR)
       2.427       3.270       0.843       0.200       4.217    A|86:C(ASP)=A|87:O(PRO)
       2.749       3.590       0.841       0.200       4.206    B|111:CA=CD1 (LEU)
       2.685       3.520       0.835       0.200       4.173    B|146:CG(GLU)=B|149:ND1(HIS)
       2.757       3.590       0.833       0.200       4.163    A|111:CA=CD1 (LEU)
       3.041       3.870       0.829       0.200       4.143    B|7:CB(THR)=B|10:CG(PRO)
       2.476       3.300       0.824       0.200       4.122    A|242:CB(THR)=A|243:N(VAL)
       2.549       3.370       0.821       0.200       4.106    A|89:C=CG (GLU)
       2.626       3.440       0.814       0.200       4.071    A|185:O(THR)=A|187:CG(PRO)
       3.032       3.840       0.808       0.200       4.038    A|10:CG(PRO)=A|11:CD(PRO)
       2.465       3.270       0.805       0.200       4.023    A|241:C(THR)=A|242:O(THR)
       2.238       3.040       0.802       0.200       4.010    A|216:O(PRO)=A|217:O(GLU)
       2.019       2.820       0.801       0.200       4.006    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.640       3.440       0.800       0.200       4.002    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             5.64                B|178:O (GLU)        
             5.10                B|178:CB (GLU)       
             4.72                B|207:C (ILE)        
             4.54                B|207:CG1 (ILE)      
             4.33                A|183:CB (SER)       
             4.29                A|183:OG (SER)       
             3.95                B|156:N (ASP)        
             3.91                B|272:O (GLN)        
             3.87                A|156:N (ASP)        
             3.87                A|272:O (GLN)        
             3.64                A|23:O (TYR)         
             3.62                B|23:O (TYR)         
             3.51                B|99:OG1 (THR)       
             3.50                A|99:OG1 (THR)       
             3.47                B|207:N (ILE)        
             3.44                B|92:CA (GLY)        
             3.42                A|183:CA (SER)       
             3.41                A|92:CA (GLY)        
             3.36                B|207:CD1 (ILE)      
             3.08                B|207:CB (ILE)       
             3.03                B|92:O (GLY)         
 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
            98.78                A|35:CG (GLN)        
            98.78                B|35:CG (GLN)        
            94.80                B|154:CG2 (THR)      
            94.80                A|154:CG2 (THR)      
            93.03                A|154:OG1 (THR)      
            93.03                B|154:OG1 (THR)      
            91.00                A|177:NE2 (GLN)      
            91.00                B|177:NE2 (GLN)      
            89.68                A|177:OE1 (GLN)      
            89.68                B|177:OE1 (GLN)      
            89.60                B|26:OE2 (GLU)       
            89.60                A|26:OE2 (GLU)       
            88.83                B|104:CD2 (LEU)      
            88.83                A|104:CD2 (LEU)      
            88.11                B|35:OE1 (GLN)       
            88.11                A|35:OE1 (GLN)       
            87.45                A|23:OH (TYR)        
            87.45                B|23:OH (TYR)        
            87.19                A|234:CG (LYS)       
            87.19                B|234:CG (LYS)       
            86.77                A|260:CG (MET)       
            86.77                B|260:CG (MET)       
            86.58                B|22:CG (LYS)        
            86.58                A|22:CG (LYS)        
            86.36                B|104:CD1 (LEU)      
            86.36                A|104:CD1 (LEU)      
            83.80                B|283:NZ (LYS)       
            83.80                A|283:NZ (LYS)       
            82.92                B|234:CD (LYS)       
            82.92                A|234:CD (LYS)       
            81.86                B|181:OE1 (GLU)      
            81.86                A|181:OE1 (GLU)      
            81.42                A|22:CE (LYS)        
            81.42                B|22:CE (LYS)        
            80.35                A|260:CE (MET)       
            80.35                B|260:CE (MET)       
            80.35                A|63:OE1 (GLN)       
            80.35                B|63:OE1 (GLN)       
            79.46                B|181:CD (GLU)       
            79.46                A|181:CD (GLU)       
            77.88                A|7:O (THR)          
            77.26                B|26:OE1 (GLU)       
            77.26                A|26:OE1 (GLU)       
            74.38                B|207:O (ILE)        
            73.61                A|234:NZ (LYS)       
            73.61                B|234:NZ (LYS)       
            73.47                B|35:NE2 (GLN)       
            73.47                A|35:NE2 (GLN)       
            68.61                B|178:OE2 (GLU)      
            66.69                B|178:OE1 (GLU)      
            66.12                A|63:NE2 (GLN)       
            66.12                B|63:NE2 (GLN)       
            65.42                A|183:O (SER)        
            64.97                A|234:CE (LYS)       
            64.97                B|234:CE (LYS)       
            64.92                B|178:CD (GLU)       
            64.09                A|22:NZ (LYS)        
            64.09                B|22:NZ (LYS)        
            60.88                B|156:OD1 (ASP)      
            60.88                A|156:OD1 (ASP)      
            60.53                B|22:CD (LYS)        
            60.53                A|22:CD (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.517
       123.0     A|90:CG(PRO)        
        86.4     A|89:CD(GLU)        
        81.5     A|38:CB(PRO)        
        78.6     A|89:OE2(GLU)       
        78.3     B|9:NH2(ARG)        
        64.5     B|90:CD(PRO)        
        63.3     A|90:CB(PRO)        
        55.9     A|89:CG(GLU)        
        55.7     A|90:CD(PRO)        
        49.1     B|90:N(PRO)         
        47.7     B|89:C(GLU)         
        43.7     B|9:CZ(ARG)         
        40.6     A|38:CG(PRO)        
        38.0     A|87:CG(PRO)        
        37.3     B|89:CA(GLU)        
        35.9     B|187:N(PRO)        
        33.8     B|90:CA(PRO)        
        31.9     A|89:OE1(GLU)       
        31.6     B|19:CD(PRO)        
        31.5     B|186:C(HIS)        
        30.6     B|215:C(LEU)        
        29.7     B|187:CD(PRO)       
        27.8     B|215:CA(LEU)       
        26.8     B|89:O(GLU)         
        26.1     A|90:CA(PRO)        
        26.1     B|9:NH1(ARG)        
        25.9     B|215:O(LEU)        
        25.8     A|86:CG(ASP)        
        25.2     A|38:CA(PRO)        
        24.9     B|18:CA(VAL)        
        24.0     A|187:CD(PRO)       
        22.9     B|22:NZ(LYS)        
        22.8     B|13:OE2(GLU)       
        21.6     A|10:CD(PRO)        
        21.3     B|186:CA(HIS)       
        20.2     B|187:CA(PRO)       
        19.9     A|86:C(ASP)         
        19.8     A|86:O(ASP)         
        19.5     A|86:OD1(ASP)       
        19.5     A|87:O(PRO)         
        18.9     A|90:N(PRO)         
        18.0     A|186:O(HIS)        
        17.8     A|187:CG(PRO)       
        17.0     A|187:CB(PRO)       
        16.9     A|186:C(HIS)        
        16.5     B|222:O(PHE)        
        16.4     B|216:N(PRO)        
        16.2     A|216:CD(PRO)       
        16.2     A|187:N(PRO)        
        15.8     A|187:CA(PRO)       
        15.5     B|218:O(GLU)        
        15.2     A|215:CD2(LEU)      
        15.2     B|22:CE(LYS)        
        15.0     A|86:CA(ASP)        
        15.0     A|204:O(ILE)        
        14.8     A|205:N(GLN)        
        14.6     B|204:O(ILE)        
        14.5     B|186:O(HIS)        
        14.5     B|18:C(VAL)         
        14.4     A|87:CA(PRO)        
        14.4     B|86:C(ASP)         
        14.4     A|13:OE1(GLU)       
        14.3     A|242:O(THR)        
        14.2     A|89:CB(GLU)        
        14.1     A|38:CD(PRO)        
        13.7     A|87:CD(PRO)        
        13.6     B|10:CD(PRO)        
        13.4     A|90:C(PRO)         
        13.4     A|204:CG2(ILE)      
        13.2     B|93:O(LEU)         
        13.2     A|11:CD(PRO)        
        13.2     B|19:N(PRO)         
        13.0     B|205:N(GLN)        
        13.0     B|187:CG(PRO)       
        12.8     A|186:N(HIS)        
        12.7     A|217:O(GLU)        
        12.7     A|186:CA(HIS)       
        12.4     B|86:CA(ASP)        
        12.2     A|204:C(ILE)        
        12.2     B|19:CG(PRO)        
        12.1     A|87:N(PRO)         
        12.0     B|13:CD(GLU)        
        12.0     A|185:C(THR)        
        11.7     B|89:CG(GLU)        
        11.7     B|90:CG(PRO)        
        11.6     B|11:CD(PRO)        
        11.5     A|10:CG(PRO)        
        11.5     B|204:C(ILE)        
        11.5     A|86:CB(ASP)        
        11.4     A|86:N(ASP)         
        11.3     A|283:NZ(LYS)       
        11.3     B|87:N(PRO)         
        11.1     B|185:C(THR)        
        10.9     A|216:C(PRO)        
        10.9     B|13:CG(GLU)        
        10.6     B|122:N(LYS)        
        10.5     B|218:N(GLU)        
        10.5     A|242:C(THR)        
        10.5     A|87:CB(PRO)        
        10.3     B|122:CA(LYS)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
