 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0109       0.555      2908.50       0.616
     ANGL bond angles (degs)        6406       2.000        1.42       0.887     10082.68       1.574
     TORS split-harmonic tors       1049       0.000       23.48       1.500         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.48                  3244.01       3.092
     TRIG.onal planes (angs)         110       2.000      0.0096       0.482        51.21       0.466
     PLAN general plane (angs)       666       5.000      0.0189       0.946      2978.31       4.472
     BCORrelations (angs*2)         4718      20.000       1.530       0.261      6429.57       1.363
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5246       4.000                             36953.86
     CHIRAL (gelly semiharmon)       584       5.000                                29.89
     SIM similarity restraint for NCS and/or TARGET                               6928.07
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           3.68 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        11 bond angles.  Worst is     7.4 sigs    97.11 degs B|9:CA=CB=CG (ARG)
 WARNING:         1 planes.       Worst is     6.2 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         4 idealD contacts. Worst     6.8 sigs     2.08 Angs A|90:O=CG (PRO)

 Weighted rms      0.0109         1.420  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.677       1.506      -0.171       0.039      -4.397    A|187:CB=CG (PRO)
       1.428       1.336      -0.092       0.023      -4.002    A|185:C(THR)=A|186:N(HIS)
       1.420       1.515       0.095       0.025       3.820    B|9:CG=CD (ARG)
       1.597       1.524      -0.073       0.020      -3.643    A|187:CA=C (PRO)
       1.468       1.535       0.067       0.022       3.047    B|9:CA=CB (ARG)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      97.108     113.400      16.292       2.200       7.406    B|9:CA=CB=CG (ARG)
      93.083     111.000      17.917       2.700       6.636    A|186:N=CA=C (HIS)
     137.873     121.700     -16.173       2.500      -6.469    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      94.049     111.000      16.951       2.700       6.278    B|218:N=CA=C (GLU)
      98.895     111.800      12.905       2.100       6.145    B|9:CG=CD=NE (ARG)
     136.052     121.700     -14.352       2.500      -5.741    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     125.462     111.000     -14.462       2.700      -5.356    B|122:N=CA=C (LYS)
     132.010     117.100     -14.910       2.800      -5.325    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      97.370     111.000      13.630       2.700       5.048    B|222:N=CA=C (PHE)
     131.210     117.100     -14.110       2.800      -5.039    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.602     110.600      -9.002       1.800      -5.001    B|89:N=CA=CB (GLU)
     138.511     127.000     -11.511       2.400      -4.796    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.480     111.000      12.520       2.700       4.637    B|185:N=CA=C (THR)
     102.402     110.600       8.198       1.800       4.554    A|205:N=CA=CB (GLN)
     132.972     121.700     -11.272       2.500      -4.509    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     102.510     110.600       8.090       1.800       4.494    B|94:N=CA=CB (GLU)
     100.748     112.100      11.352       2.600       4.366    A|90:N=CA=C (PRO)
     102.793     110.600       7.807       1.800       4.337    B|205:N=CA=CB (GLN)
      99.307     111.000      11.693       2.700       4.331    B|155:N=CA=C (TRP)
     132.479     121.700     -10.779       2.500      -4.312    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     101.316     112.000      10.684       2.500       4.274    A|90:CB=CA=C (PRO)
     132.361     121.700     -10.661       2.500      -4.264    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     132.345     121.700     -10.645       2.500      -4.258    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      98.206     103.300       5.094       1.200       4.245    B|187:N=CA=CB (PRO)
     101.071     112.100      11.029       2.600       4.242    A|216:N=CA=C (PRO)
     122.351     111.000     -11.351       2.700      -4.204    B|86:N=CA=C (ASP)
      96.023     104.000       7.977       1.900       4.199    A|90:CA=CB=CG (PRO)
     118.043     110.200      -7.843       1.900      -4.128    B|215:CB=CA=C (LEU)
     122.821     110.500     -12.321       3.000      -4.107    B|104:CD1=CG=CD2 (LEU)
     131.959     121.700     -10.259       2.500      -4.104    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     128.160     117.100     -11.060       2.800      -3.950    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.511     121.700      -9.811       2.500      -3.924    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     125.180     119.300      -5.880       1.500      -3.920    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     131.437     121.700      -9.737       2.500      -3.895    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     121.430     111.000     -10.430       2.700      -3.863    A|147:N=CA=C (LYS)
     112.049     120.100       8.051       2.100       3.834    A|186:CA=C=O (HIS)
     117.464     110.600      -6.864       1.800      -3.813    A|9:N=CA=CB (ARG)
     131.088     121.700      -9.388       2.500      -3.755    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.062     121.700      -9.362       2.500      -3.745    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     114.059     121.100       7.041       1.900       3.706    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     130.958     121.700      -9.258       2.500      -3.703    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.974     111.000      -9.974       2.700      -3.694    B|147:N=CA=C (LYS)
     130.933     121.700      -9.233       2.500      -3.693    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.812     121.700      -9.112       2.500      -3.645    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     130.749     121.700      -9.049       2.500      -3.620    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     101.305     111.000       9.695       2.700       3.591    A|86:N=CA=C (ASP)
     113.048     120.600       7.552       2.200       3.433    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.269     121.700      -8.569       2.500      -3.428    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     120.893     113.400      -7.493       2.200      -3.406    B|89:CA=CB=CG (GLU)
     120.892     113.400      -7.492       2.200      -3.405    A|234:CA=CB=CG (LYS)
     129.346     122.300      -7.046       2.100      -3.355    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     116.632     110.300      -6.332       1.900      -3.333    A|154:N=CA=CB (THR)
      98.962     102.600       3.638       1.100       3.307    A|187:N=CA=CB (PRO)
     122.877     115.300      -7.577       2.300      -3.294    B|215:CA=CB=CG (LEU)
     120.477     111.600      -8.877       2.700      -3.288    B|7:CB=CA=C (THR)
     129.884     121.700      -8.184       2.500      -3.274    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
      99.893     103.800       3.907       1.200       3.256    A|187:CG=CD=N (PRO)
     129.817     121.700      -8.117       2.500      -3.247    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     126.177     117.100      -9.077       2.800      -3.242    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     119.736     111.000      -8.736       2.700      -3.235    B|186:N=CA=C (HIS)
     114.960     121.100       6.140       1.900       3.232    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     116.486     111.000      -5.486       1.700      -3.227    B|104:CB=CG=CD1 (LEU)
     102.305     111.000       8.695       2.700       3.221    B|37:N=CA=C (ARG)
     124.125     119.300      -4.825       1.500      -3.216    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     107.005     111.500       4.495       1.400       3.210    A|187:CA=N=CD (PRO)
     105.646     114.200       8.554       2.700       3.168    B|94:CB=CG=CD (GLU)
     102.515     111.000       8.485       2.700       3.143    A|37:N=CA=C (ARG)
     116.658     110.400      -6.258       2.000      -3.129    B|146:CB=CA=C (GLU)
     125.786     117.100      -8.686       2.800      -3.102    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     118.847     113.600      -5.247       1.700      -3.087    A|186:CA=CB=CG (HIS)
     125.704     117.100      -8.604       2.800      -3.073    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     129.375     121.700      -7.675       2.500      -3.070    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
      99.671     103.300       3.629       1.200       3.024    B|90:N=CA=CB (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.984      90.000      85.016      20.000       4.251    B|81:CA=CB=CG=CD1 (PHE)
       6.363      90.000      83.637      20.000       4.182    A|81:CA=CB=CG=CD1 (PHE)
       9.478      90.000      80.522      20.000       4.026    B|53:CA=CB=CG=CD1 (TRP)
      10.361      90.000      79.639      20.000       3.982    A|53:CA=CB=CG=CD1 (TRP)
     120.312     180.000      59.688      15.000       3.979    B|220:CA=CB=CG=SD (MET)
     119.288      60.000     -59.288      15.000      -3.953    B|154:N=CA=CB=CG2 (THR)
    -118.611     -60.000      58.611      15.000       3.907    B|184:CB=CG=CD=NE (ARG)
     117.703      60.000     -57.703      15.000      -3.847    B|260:CA=CB=CG=SD (MET)
     122.303     180.000      57.697      15.000       3.846    B|57:N=CA=CB=CG2 (ILE)
      13.479      90.000      76.521      20.000       3.826    A|139:CA=CB=CG=CD1 (TYR)
    -117.115     -60.000      57.115      15.000       3.808    A|181:N=CA=CB=CG (GLU)
      14.213      90.000      75.787      20.000       3.789    B|139:CA=CB=CG=CD1 (TYR)
     123.230     180.000      56.770      15.000       3.785    A|289:CA=CB=CG=CD2 (LEU)
    -123.670    -180.000     -56.330      15.000      -3.755    A|223:N=CA=CB=CG (MET)
     124.339     180.000      55.661      15.000       3.711    B|289:CA=CB=CG=CD2 (LEU)
    -124.440    -180.000     -55.560      15.000      -3.704    B|9:N=CA=CB=CG (ARG)
    -125.167    -180.000     -54.833      15.000      -3.656    A|58:CA=CB=CG=CD2 (LEU)
    -125.240    -180.000     -54.760      15.000      -3.651    B|287:N=CA=CB=SG (CYS)
    -125.341    -180.000     -54.659      15.000      -3.644    A|106:CA=CB=CG=CD (LYS)
     114.458      60.000     -54.458      15.000      -3.631    B|217:N=CA=CB=CG (GLU)
     125.935     180.000      54.065      15.000       3.604    A|111:CA=CB=CG=CD2 (LEU)
    -126.221    -180.000     -53.779      15.000      -3.585    A|287:N=CA=CB=SG (CYS)
     113.378      60.000     -53.378      15.000      -3.559    A|89:CA=CB=CG=CD (GLU)
    -113.134     -60.000      53.134      15.000       3.542    A|93:CA=CB=CG=CD2 (LEU)
     126.908     180.000      53.092      15.000       3.539    B|111:CA=CB=CG=CD2 (LEU)
    -112.843     -60.000      52.843      15.000       3.523    A|184:CB=CG=CD=NE (ARG)
    -112.799     -60.000      52.799      15.000       3.520    A|220:N=CA=CB=CG (MET)
    -128.161    -180.000     -51.839      15.000      -3.456    A|289:N=CA=CB=CG (LEU)
    -128.319    -180.000     -51.681      15.000      -3.445    B|289:N=CA=CB=CG (LEU)
     129.415     180.000      50.585      15.000       3.372    B|217:CA=CB=CG=CD (GLU)
    -129.483    -180.000     -50.517      15.000      -3.368    B|242:N=CA=CB=CG2 (THR)
    -129.782    -180.000     -50.218      15.000      -3.348    A|182:CA=CB=CG=CD2 (LEU)
    -109.840     -60.000      49.840      15.000       3.323    B|12:N=CA=CB=CG (LEU)
    -109.819     -60.000      49.819      15.000       3.321    B|31:N=CA=CB=CG (LEU)
     130.193     180.000      49.807      15.000       3.320    A|204:N=CA=CB=CG2 (ILE)
    -109.267     -60.000      49.267      15.000       3.284    A|206:CB=CG=CD=CE (LYS)
    -130.760    -180.000     -49.240      15.000      -3.283    A|60:N=CA=CB=CG (MET)
    -155.249     -90.000      65.249      20.000       3.262    A|186:CA=CB=CG=ND1 (HIS)
    -131.175    -180.000     -48.825      15.000      -3.255    B|60:N=CA=CB=CG (MET)
    -131.353    -180.000     -48.647      15.000      -3.243    A|275:CA=CB=CG=CD (ARG)
    -131.374    -180.000     -48.626      15.000      -3.242    B|182:CA=CB=CG=CD2 (LEU)
      11.588      60.000      48.412      15.000       3.227    A|230:CB=CG=CD=CE (LYS)
    -108.182     -60.000      48.182      15.000       3.212    B|206:CB=CG=CD=CE (LYS)
     132.190     180.000      47.810      15.000       3.187    A|94:CA=CB=CG=CD (GLU)
     132.589     180.000      47.411      15.000       3.161    B|94:CA=CB=CG=CD (GLU)
    -132.659    -180.000     -47.341      15.000      -3.156    B|275:CA=CB=CG=CD (ARG)
    -107.335     -60.000      47.335      15.000       3.156    B|181:N=CA=CB=CG (GLU)
    -107.070     -60.000      47.070      15.000       3.138    B|209:N=CA=CB=CG (GLU)
      13.094      60.000      46.906      15.000       3.127    B|215:N=CA=CB=CG (LEU)
    -106.590     -60.000      46.590      15.000       3.106    B|41:CA=CB=CG=CD2 (LEU)
    -106.520     -60.000      46.520      15.000       3.101    A|209:N=CA=CB=CG (GLU)
     133.653     180.000      46.347      15.000       3.090    A|234:N=CA=CB=CG (LYS)
     106.251      60.000     -46.251      15.000      -3.083    A|204:CA=CB=CG1=CD1 (ILE)
     106.220      60.000     -46.220      15.000      -3.081    B|209:CA=CB=CG=CD (GLU)
    -133.845    -180.000     -46.155      15.000      -3.077    B|58:CA=CB=CG=CD2 (LEU)
    -106.138     -60.000      46.138      15.000       3.076    B|181:CA=CB=CG=CD (GLU)
     105.958      60.000     -45.958      15.000      -3.064    A|209:CA=CB=CG=CD (GLU)
    -105.729     -60.000      45.729      15.000       3.049    A|41:CA=CB=CG=CD2 (LEU)
      14.724      60.000      45.276      15.000       3.018    B|230:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.124       0.020       6.179    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.070       0.020       3.488    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.069       0.020       3.429    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.064       0.020       3.215    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.063       0.020       3.162    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.062       0.020       3.093    B|88:C=B|88:CA=B|88:O=B|89:N=B|89:CA
       0.062       0.020       3.077    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.061       0.020       3.048    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.080       3.440       1.360       0.200       6.802    A|90:O=CG (PRO)
       2.441       3.520       1.079       0.200       5.393    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.827       3.880       1.053       0.200       5.266    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.655       3.670       1.015       0.200       5.075    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.371       3.370       0.999       0.200       4.993    A|90:C=CG (PRO)
       2.510       3.470       0.960       0.200       4.798    B|218:O(GLU)=B|219:CB(THR)
       2.088       3.040       0.952       0.200       4.759    B|219:O(THR)=B|222:O(PHE)
       2.498       3.440       0.942       0.200       4.709    B|222:O(PHE)=B|223:CB(MET)
       2.945       3.840       0.895       0.200       4.477    B|89:CG(GLU)=B|90:CD(PRO)
       2.149       3.040       0.891       0.200       4.456    B|214:O(SER)=B|215:O(LEU)
       2.379       3.270       0.891       0.200       4.455    A|185:C(THR)=A|186:O(HIS)
       2.975       3.860       0.885       0.200       4.427    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.958       3.840       0.882       0.200       4.410    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.988       3.860       0.872       0.200       4.358    A|201:CG(LYS)=A|220:CE(MET)
       2.707       3.570       0.863       0.200       4.313    B|18:CA(VAL)=B|19:CD(PRO)
       3.025       3.880       0.855       0.200       4.273    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.674       3.520       0.846       0.200       4.228    B|184:CG=NH1 (ARG)
       2.209       3.040       0.831       0.200       4.155    B|185:O(THR)=B|186:O(HIS)
       2.713       3.540       0.827       0.200       4.136    A|204:CG2(ILE)=A|205:N(GLN)
       2.215       3.040       0.825       0.200       4.125    A|86:O(ASP)=A|89:O(GLU)
       2.224       3.040       0.816       0.200       4.079    A|216:O(PRO)=A|217:O(GLU)
       2.467       3.270       0.803       0.200       4.016    A|86:O(ASP)=A|87:C(PRO)
       3.062       3.840       0.778       0.200       3.889    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.667       3.440       0.773       0.200       3.863    A|93:O(LEU)=A|94:CB(GLU)
       3.068       3.840       0.772       0.200       3.858    B|86:CB(ASP)=B|90:CD(PRO)
       2.766       3.520       0.754       0.200       3.769    B|9:N(ARG)=B|10:CD(PRO)
       2.848       3.600       0.752       0.200       3.760    A|89:CA(GLU)=A|90:CA(PRO)
       2.769       3.520       0.751       0.200       3.753    A|187:CD(PRO)=A|188:N(VAL)
       3.110       3.860       0.750       0.200       3.750    A|187:CD(PRO)=A|188:CG2(VAL)
       2.806       3.540       0.734       0.200       3.671    B|204:CG2(ILE)=B|205:N(GLN)
       3.109       3.840       0.731       0.200       3.654    B|19:CG(PRO)=B|170:CA(GLY)
       2.860       3.590       0.730       0.200       3.649    B|111:CA=CD1 (LEU)
       2.814       3.540       0.726       0.200       3.632    B|122:CB=CE (LYS)
       2.866       3.590       0.724       0.200       3.622    A|111:CA=CD1 (LEU)
       2.467       3.190       0.723       0.200       3.613    A|90:O=CB (PRO)
       2.800       3.520       0.720       0.200       3.602    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.201       2.920       0.719       0.200       3.597    A|186:N=O (HIS)
       2.806       3.520       0.714       0.200       3.572    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.478       3.190       0.712       0.200       3.560    A|186:O(HIS)=A|187:CD(PRO)
       2.560       3.270       0.710       0.200       3.551    A|90:O(PRO)=A|91:C(SER)
       3.164       3.870       0.706       0.200       3.529    B|215:CB(LEU)=B|216:CA(PRO)
       2.736       3.440       0.704       0.200       3.522    A|214:O(SER)=A|216:CD(PRO)
       2.820       3.520       0.700       0.200       3.502    A|9:N(ARG)=A|10:CD(PRO)
       3.187       3.880       0.693       0.200       3.465    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.902       3.590       0.688       0.200       3.440    A|215:CA=CD2 (LEU)
       3.176       3.860       0.684       0.200       3.420    A|215:CD2(LEU)=A|220:CG(MET)
       2.987       3.670       0.683       0.200       3.417    B|215:CB(LEU)=B|216:C(PRO)
       2.887       3.570       0.683       0.200       3.417    A|37:CA(ARG)=A|38:CD(PRO)
       2.593       3.270       0.677       0.200       3.387    A|217:O(GLU)=A|218:C(GLU)
       2.695       3.370       0.675       0.200       3.376    A|90:C=CD (PRO)
       2.552       3.220       0.668       0.200       3.339    B|89:O(GLU)=B|90:CA(PRO)
       2.907       3.570       0.663       0.200       3.317    A|86:CA(ASP)=A|87:CD(PRO)
       2.728       3.390       0.662       0.200       3.309    B|57:C=CG2 (ILE)
       2.382       3.040       0.658       0.200       3.292    B|92:O(GLY)=B|93:O(LEU)
       2.941       3.590       0.649       0.200       3.247    B|289:CA=CD1 (LEU)
       2.924       3.570       0.646       0.200       3.231    B|37:CA(ARG)=B|38:CD(PRO)
       2.944       3.590       0.646       0.200       3.231    A|289:CA=CD1 (LEU)
       2.814       3.460       0.646       0.200       3.231    B|185:O=CG2 (THR)
       2.629       3.270       0.641       0.200       3.204    B|214:O(SER)=B|215:C(LEU)
       2.104       2.740       0.636       0.200       3.178    B|14:OH(TYR)=B|166:OE2(GLU)
       2.806       3.440       0.634       0.200       3.170    A|23:O(TYR)=A|85:CB(ASN)
       2.719       3.350       0.631       0.200       3.153    A|85:CG(ASN)=A|86:N(ASP)
       2.112       2.740       0.628       0.200       3.141    A|14:OH(TYR)=A|166:OE2(GLU)
       3.043       3.670       0.627       0.200       3.137    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.644       3.270       0.626       0.200       3.128    A|85:O(ASN)=A|86:CG(ASP)
       2.965       3.590       0.625       0.200       3.126    B|31:CA=CD2 (LEU)
       2.946       3.570       0.624       0.200       3.118    B|9:CA(ARG)=B|10:CD(PRO)
       2.747       3.370       0.623       0.200       3.113    A|187:C=CD (PRO)
       2.968       3.590       0.622       0.200       3.110    B|12:CA=CD2 (LEU)
       2.650       3.270       0.620       0.200       3.098    A|216:C(PRO)=A|217:O(GLU)
       2.651       3.270       0.619       0.200       3.097    B|93:O(LEU)=B|94:C(GLU)
       2.843       3.460       0.617       0.200       3.087    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.981       3.590       0.609       0.200       3.045    B|104:CA=CD1 (LEU)
       2.433       3.040       0.607       0.200       3.037    A|86:O(ASP)=A|87:O(PRO)
       2.963       3.570       0.607       0.200       3.035    A|18:CA(VAL)=A|19:CD(PRO)
       2.934       3.540       0.606       0.200       3.028    A|230:CB=CE (LYS)
       2.439       3.040       0.601       0.200       3.005    A|85:O(ASN)=A|86:OD1(ASP)
 

  Have      0 atom centres with inverted chirality and 
            9 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.20                B|178:O (GLU)        
             5.14                B|207:C (ILE)        
             5.08                B|207:O (ILE)        
             4.76                A|183:CB (SER)       
             4.58                A|183:OG (SER)       
             4.57                B|207:CD1 (ILE)      
             4.49                B|178:CB (GLU)       
             4.32                A|156:N (ASP)        
             4.25                B|207:CG1 (ILE)      
             4.24                B|156:N (ASP)        
             4.11                B|283:NZ (LYS)       
             4.10                A|283:NZ (LYS)       
             4.09                B|207:CA (ILE)       
             3.35                B|207:CB (ILE)       
             3.29                B|178:C (GLU)        
             3.29                A|183:CA (SER)       
             3.24                A|7:C (THR)          
             3.20                A|183:C (SER)        
             3.19                B|207:CG2 (ILE)      
             3.17                A|7:O (THR)          
             3.04                B|104:CG (LEU)       
             3.00                A|104:CG (LEU)       
 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
            98.36                B|35:CG (GLN)        
            98.36                A|35:CG (GLN)        
            94.68                B|154:CG2 (THR)      
            94.68                A|154:CG2 (THR)      
            90.23                B|177:NE2 (GLN)      
            90.23                A|177:NE2 (GLN)      
            89.74                A|234:CG (LYS)       
            89.74                B|234:CG (LYS)       
            89.69                A|35:OE1 (GLN)       
            89.69                B|35:OE1 (GLN)       
            88.91                B|177:OE1 (GLN)      
            88.91                A|177:OE1 (GLN)      
            87.62                B|22:CG (LYS)        
            87.62                A|22:CG (LYS)        
            86.79                B|104:CD2 (LEU)      
            86.79                A|104:CD2 (LEU)      
            86.74                A|104:CD1 (LEU)      
            86.74                B|104:CD1 (LEU)      
            85.85                B|260:CG (MET)       
            85.85                A|260:CG (MET)       
            85.65                A|154:OG1 (THR)      
            85.65                B|154:OG1 (THR)      
            83.21                B|26:OE2 (GLU)       
            83.21                A|26:OE2 (GLU)       
            82.92                B|234:CD (LYS)       
            82.92                A|234:CD (LYS)       
            81.85                B|22:CE (LYS)        
            81.85                A|22:CE (LYS)        
            79.90                A|181:OE1 (GLU)      
            79.90                B|181:OE1 (GLU)      
            77.85                A|260:CE (MET)       
            77.85                B|260:CE (MET)       
            77.60                B|26:OE1 (GLU)       
            77.60                A|26:OE1 (GLU)       
            71.66                B|178:OE2 (GLU)      
            70.97                B|35:NE2 (GLN)       
            70.97                A|35:NE2 (GLN)       
            69.90                B|181:CD (GLU)       
            69.90                A|181:CD (GLU)       
            68.05                B|178:CD (GLU)       
            63.65                A|7:O (THR)          
            63.55                A|234:CE (LYS)       
            63.55                B|234:CE (LYS)       
            62.93                A|183:O (SER)        
            62.82                B|178:OE1 (GLU)      
            62.09                B|63:OE1 (GLN)       
            62.09                A|63:OE1 (GLN)       
            61.46                A|63:NE2 (GLN)       
            61.46                B|63:NE2 (GLN)       
            60.66                A|234:NZ (LYS)       
            60.66                B|234:NZ (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.115
        21.2     A|90:CG(PRO)        
        18.8     A|90:O(PRO)         
        15.9     A|187:CD(PRO)       
        15.8     A|186:C(HIS)        
        15.3     A|186:O(HIS)        
        14.4     A|90:C(PRO)         
        14.3     A|38:CB(PRO)        
        12.8     B|222:O(PHE)        
        12.5     A|187:N(PRO)        
        12.2     A|186:CA(HIS)       
        12.2     A|217:O(GLU)        
        11.6     A|86:O(ASP)         
        11.3     A|187:CA(PRO)       
        10.2     B|90:CD(PRO)        
         9.8     B|9:CA(ARG)         
         9.4     A|89:CG(GLU)        
         9.4     A|90:CA(PRO)        
         9.3     A|186:N(HIS)        
         9.3     B|215:C(LEU)        
         9.2     A|90:CD(PRO)        
         9.1     A|215:CD2(LEU)      
         8.9     B|9:NH2(ARG)        
         8.8     B|9:CG(ARG)         
         8.8     B|215:CB(LEU)       
         8.8     A|90:CB(PRO)        
         8.7     B|187:CA(PRO)       
         8.7     A|185:C(THR)        
         8.7     A|86:N(ASP)         
         8.7     B|218:O(GLU)        
         8.2     A|205:N(GLN)        
         7.9     A|187:C(PRO)        
         7.9     B|93:O(LEU)         
         7.8     B|155:C(TRP)        
         7.7     B|215:O(LEU)        
         7.7     B|122:N(LYS)        
         7.7     B|205:N(GLN)        
         7.6     A|247:CD2(LEU)      
         7.6     B|214:O(SER)        
         7.6     B|215:CA(LEU)       
         7.5     A|87:O(PRO)         
         7.5     A|87:C(PRO)         
         7.5     A|86:CA(ASP)        
         7.5     A|205:CA(GLN)       
         7.3     A|10:CD(PRO)        
         7.3     A|204:O(ILE)        
         7.2     B|185:O(THR)        
         7.2     B|89:CA(GLU)        
         7.2     B|187:N(PRO)        
         7.2     B|243:CG1(VAL)      
         7.1     A|204:C(ILE)        
         7.1     B|86:CA(ASP)        
         7.1     A|85:C(ASN)         
         7.0     B|218:N(GLU)        
         7.0     B|186:C(HIS)        
         6.9     A|89:CA(GLU)        
         6.9     B|122:CA(LYS)       
         6.9     B|219:O(THR)        
         6.8     B|186:O(HIS)        
         6.8     B|219:CB(THR)       
         6.7     A|204:CG2(ILE)      
         6.7     A|188:N(VAL)        
         6.7     B|204:C(ILE)        
         6.5     A|216:O(PRO)        
         6.5     B|186:CA(HIS)       
         6.4     A|89:O(GLU)         
         6.4     B|9:CZ(ARG)         
         6.3     B|223:CB(MET)       
         6.3     B|10:CD(PRO)        
         6.3     A|216:C(PRO)        
         6.3     B|10:C(PRO)         
         6.2     A|87:CB(PRO)        
         6.1     B|18:CA(VAL)        
         6.1     B|204:O(ILE)        
         6.1     B|222:C(PHE)        
         6.0     A|93:O(LEU)         
         6.0     B|9:CB(ARG)         
         6.0     B|89:CG(GLU)        
         5.9     A|57:CG2(ILE)       
         5.8     B|247:CD1(LEU)      
         5.8     A|109:CA(LEU)       
         5.8     A|58:CD2(LEU)       
         5.7     B|184:CG(ARG)       
         5.7     A|242:C(THR)        
         5.7     A|215:CA(LEU)       
         5.6     A|91:O(SER)         
         5.6     A|218:C(GLU)        
         5.6     A|9:CA(ARG)         
         5.5     B|87:CA(PRO)        
         5.5     A|10:C(PRO)         
         5.5     A|87:CA(PRO)        
         5.4     B|9:CD(ARG)         
         5.3     B|57:CG2(ILE)       
         5.3     B|90:CA(PRO)        
         5.3     B|89:CB(GLU)        
         5.2     A|94:CB(GLU)        
         5.2     B|218:C(GLU)        
         5.2     B|19:CD(PRO)        
         5.2     B|93:C(LEU)         
         5.1     B|188:CA(VAL)       
         5.1     A|219:N(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
