 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0108       0.551      2862.77       0.607
     ANGL bond angles (degs)        6406       2.000        1.41       0.882      9965.69       1.556
     TORS split-harmonic tors       1049       0.000       23.46       1.499         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.46                  3239.90       3.089
     TRIG.onal planes (angs)         110       2.000      0.0094       0.471        48.80       0.444
     PLAN general plane (angs)       666       5.000      0.0189       0.947      2983.71       4.480
     BCORrelations (angs*2)         4718      20.000       1.534       0.262      6466.23       1.371
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5244       4.000                             36707.43
     CHIRAL (gelly semiharmon)       584       5.000                                30.04
     SIM similarity restraint for NCS and/or TARGET                               6909.80
     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                           3.64 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         9 bond angles.  Worst is     7.4 sigs    97.21 degs B|9:CA=CB=CG (ARG)
 WARNING:         1 planes.       Worst is     6.3 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     6.6 sigs     2.12 Angs A|90:O=CG (PRO)

 Weighted rms      0.0108         1.412  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.429       1.336      -0.093       0.023      -4.035    A|185:C(THR)=A|186:N(HIS)
       1.656       1.506      -0.150       0.039      -3.846    A|187:CB=CG (PRO)
       1.422       1.515       0.093       0.025       3.736    B|9:CG=CD (ARG)
       1.595       1.524      -0.071       0.020      -3.540    A|187:CA=C (PRO)
       1.602       1.535      -0.067       0.022      -3.044    B|89:CA=CB (GLU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      97.212     113.400      16.188       2.200       7.358    B|9:CA=CB=CG (ARG)
      92.649     111.000      18.351       2.700       6.797    A|186:N=CA=C (HIS)
      93.893     111.000      17.107       2.700       6.336    B|218:N=CA=C (GLU)
     137.418     121.700     -15.718       2.500      -6.287    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      99.441     111.800      12.359       2.100       5.885    B|9:CG=CD=NE (ARG)
     135.665     121.700     -13.965       2.500      -5.586    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     125.433     111.000     -14.433       2.700      -5.345    B|122:N=CA=C (LYS)
     132.033     117.100     -14.933       2.800      -5.333    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      97.405     111.000      13.595       2.700       5.035    B|222:N=CA=C (PHE)
     130.652     117.100     -13.552       2.800      -4.840    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     138.332     127.000     -11.332       2.400      -4.722    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     118.817     110.600      -8.217       1.800      -4.565    B|89:N=CA=CB (GLU)
     102.433     110.600       8.167       1.800       4.537    A|205:N=CA=CB (GLN)
     132.765     121.700     -11.065       2.500      -4.426    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     100.661     112.100      11.439       2.600       4.400    A|90:N=CA=C (PRO)
      98.040     103.300       5.260       1.200       4.384    B|187:N=CA=CB (PRO)
      99.195     111.000      11.805       2.700       4.372    B|185:N=CA=C (THR)
     102.730     110.600       7.870       1.800       4.372    B|94:N=CA=CB (GLU)
      99.297     111.000      11.703       2.700       4.334    B|155:N=CA=C (TRP)
     102.799     110.600       7.801       1.800       4.334    B|205:N=CA=CB (GLN)
     132.507     121.700     -10.807       2.500      -4.323    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      95.839     104.000       8.161       1.900       4.295    A|90:CA=CB=CG (PRO)
     132.271     121.700     -10.571       2.500      -4.228    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     132.252     121.700     -10.552       2.500      -4.221    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     101.304     112.100      10.796       2.600       4.152    A|216:N=CA=C (PRO)
     122.188     111.000     -11.188       2.700      -4.144    B|86:N=CA=C (ASP)
     118.029     110.200      -7.829       1.900      -4.121    B|215:CB=CA=C (LEU)
     122.858     110.500     -12.358       3.000      -4.119    B|104:CD1=CG=CD2 (LEU)
      98.372     103.300       4.928       1.200       4.106    B|90:N=CA=CB (PRO)
     131.807     121.700     -10.107       2.500      -4.043    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     128.092     117.100     -10.992       2.800      -3.926    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     102.217     112.000       9.783       2.500       3.913    A|90:CB=CA=C (PRO)
     111.899     120.100       8.201       2.100       3.905    A|186:CA=C=O (HIS)
     131.412     121.700      -9.712       2.500      -3.885    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     121.473     111.000     -10.473       2.700      -3.879    A|147:N=CA=C (LYS)
      98.354     102.600       4.246       1.100       3.860    A|187:N=CA=CB (PRO)
     100.586     111.000      10.414       2.700       3.857    A|86:N=CA=C (ASP)
     131.339     121.700      -9.639       2.500      -3.855    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.273     121.700      -9.573       2.500      -3.829    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     117.473     110.600      -6.873       1.800      -3.818    A|9:N=CA=CB (ARG)
     131.065     121.700      -9.365       2.500      -3.746    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.981     121.700      -9.281       2.500      -3.712    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.003     111.000     -10.003       2.700      -3.705    B|147:N=CA=C (LYS)
     130.900     121.700      -9.200       2.500      -3.680    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.671     121.700      -8.971       2.500      -3.588    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     130.647     121.700      -8.947       2.500      -3.579    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     112.755     120.600       7.845       2.200       3.566    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.233     113.400      -7.833       2.200      -3.561    B|89:CA=CB=CG (GLU)
     114.454     121.100       6.646       1.900       3.498    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     124.513     119.300      -5.213       1.500      -3.475    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.309     121.700      -8.609       2.500      -3.443    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     120.887     113.400      -7.487       2.200      -3.403    A|234:CA=CB=CG (LYS)
     129.854     121.700      -8.154       2.500      -3.262    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     126.226     117.100      -9.126       2.800      -3.259    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     116.490     110.300      -6.190       1.900      -3.258    A|154:N=CA=CB (THR)
     120.337     111.600      -8.737       2.700      -3.236    B|7:CB=CA=C (THR)
     129.787     121.700      -8.087       2.500      -3.235    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.453     111.000      -5.453       1.700      -3.208    B|104:CB=CG=CD1 (LEU)
     119.608     111.000      -8.608       2.700      -3.188    B|186:N=CA=C (HIS)
     128.980     122.300      -6.680       2.100      -3.181    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     102.440     111.000       8.560       2.700       3.170    B|37:N=CA=C (ARG)
     122.582     115.300      -7.282       2.300      -3.166    B|215:CA=CB=CG (LEU)
     125.913     117.100      -8.813       2.800      -3.147    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     105.773     114.200       8.427       2.700       3.121    B|94:CB=CG=CD (GLU)
     116.601     110.400      -6.201       2.000      -3.101    B|146:CB=CA=C (GLU)
     123.934     119.300      -4.634       1.500      -3.089    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     102.748     111.000       8.252       2.700       3.056    A|37:N=CA=C (ARG)
     129.320     121.700      -7.620       2.500      -3.048    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     107.258     111.500       4.242       1.400       3.030    A|187:CA=N=CD (PRO)
     115.362     121.100       5.738       1.900       3.020    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.551     117.100      -8.451       2.800      -3.018    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     123.837     117.200      -6.637       2.200      -3.017    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.986      90.000      85.014      20.000       4.251    B|81:CA=CB=CG=CD1 (PHE)
       6.436      90.000      83.564      20.000       4.178    A|81:CA=CB=CG=CD1 (PHE)
       9.436      90.000      80.564      20.000       4.028    B|53:CA=CB=CG=CD1 (TRP)
      10.332      90.000      79.668      20.000       3.983    A|53:CA=CB=CG=CD1 (TRP)
     120.975     180.000      59.025      15.000       3.935    B|220:CA=CB=CG=SD (MET)
     118.983      60.000     -58.983      15.000      -3.932    B|154:N=CA=CB=CG2 (THR)
    -118.552     -60.000      58.552      15.000       3.903    B|184:CB=CG=CD=NE (ARG)
     122.372     180.000      57.628      15.000       3.842    B|57:N=CA=CB=CG2 (ILE)
      13.461      90.000      76.539      20.000       3.827    A|139:CA=CB=CG=CD1 (TYR)
     117.254      60.000     -57.254      15.000      -3.817    B|260:CA=CB=CG=SD (MET)
     122.806     180.000      57.194      15.000       3.813    A|289:CA=CB=CG=CD2 (LEU)
    -123.003    -180.000     -56.997      15.000      -3.800    A|223:N=CA=CB=CG (MET)
      14.220      90.000      75.780      20.000       3.789    B|139:CA=CB=CG=CD1 (TYR)
    -116.607     -60.000      56.607      15.000       3.774    A|181:N=CA=CB=CG (GLU)
     123.968     180.000      56.032      15.000       3.735    B|289:CA=CB=CG=CD2 (LEU)
     115.148      60.000     -55.148      15.000      -3.677    B|217:N=CA=CB=CG (GLU)
    -125.105    -180.000     -54.895      15.000      -3.660    B|287:N=CA=CB=SG (CYS)
    -125.409    -180.000     -54.591      15.000      -3.639    A|106:CA=CB=CG=CD (LYS)
    -125.684    -180.000     -54.316      15.000      -3.621    B|9:N=CA=CB=CG (ARG)
    -125.848    -180.000     -54.152      15.000      -3.610    A|58:CA=CB=CG=CD2 (LEU)
     125.970     180.000      54.030      15.000       3.602    A|111:CA=CB=CG=CD2 (LEU)
    -126.090    -180.000     -53.910      15.000      -3.594    A|287:N=CA=CB=SG (CYS)
     126.783     180.000      53.217      15.000       3.548    B|111:CA=CB=CG=CD2 (LEU)
    -113.176     -60.000      53.176      15.000       3.545    A|93:CA=CB=CG=CD2 (LEU)
    -112.975     -60.000      52.975      15.000       3.532    A|220:N=CA=CB=CG (MET)
    -112.454     -60.000      52.454      15.000       3.497    A|184:CB=CG=CD=NE (ARG)
    -128.036    -180.000     -51.964      15.000      -3.464    A|289:N=CA=CB=CG (LEU)
    -128.176    -180.000     -51.824      15.000      -3.455    B|289:N=CA=CB=CG (LEU)
     128.833     180.000      51.167      15.000       3.411    B|217:CA=CB=CG=CD (GLU)
     110.969      60.000     -50.969      15.000      -3.398    A|89:CA=CB=CG=CD (GLU)
    -129.303    -180.000     -50.697      15.000      -3.380    B|242:N=CA=CB=CG2 (THR)
    -129.872    -180.000     -50.128      15.000      -3.342    A|182:CA=CB=CG=CD2 (LEU)
    -109.829     -60.000      49.829      15.000       3.322    B|12:N=CA=CB=CG (LEU)
    -109.512     -60.000      49.512      15.000       3.301    B|31:N=CA=CB=CG (LEU)
    -109.334     -60.000      49.334      15.000       3.289    A|206:CB=CG=CD=CE (LYS)
    -130.718    -180.000     -49.282      15.000      -3.285    A|60:N=CA=CB=CG (MET)
     130.764     180.000      49.236      15.000       3.282    A|204:N=CA=CB=CG2 (ILE)
    -131.130    -180.000     -48.870      15.000      -3.258    B|60:N=CA=CB=CG (MET)
    -155.048     -90.000      65.048      20.000       3.252    A|186:CA=CB=CG=ND1 (HIS)
    -131.368    -180.000     -48.632      15.000      -3.242    A|275:CA=CB=CG=CD (ARG)
      11.490      60.000      48.510      15.000       3.234    A|230:CB=CG=CD=CE (LYS)
    -131.671    -180.000     -48.329      15.000      -3.222    B|182:CA=CB=CG=CD2 (LEU)
    -108.227     -60.000      48.227      15.000       3.215    B|206:CB=CG=CD=CE (LYS)
     132.209     180.000      47.791      15.000       3.186    A|94:CA=CB=CG=CD (GLU)
      12.376      60.000      47.624      15.000       3.175    B|215:N=CA=CB=CG (LEU)
    -107.604     -60.000      47.604      15.000       3.174    B|181:N=CA=CB=CG (GLU)
    -132.668    -180.000     -47.332      15.000      -3.155    B|275:CA=CB=CG=CD (ARG)
     132.788     180.000      47.212      15.000       3.147    B|94:CA=CB=CG=CD (GLU)
     107.005      60.000     -47.005      15.000      -3.134    A|204:CA=CB=CG1=CD1 (ILE)
    -106.905     -60.000      46.905      15.000       3.127    B|209:N=CA=CB=CG (GLU)
    -106.627     -60.000      46.627      15.000       3.108    B|41:CA=CB=CG=CD2 (LEU)
    -106.397     -60.000      46.397      15.000       3.093    A|209:N=CA=CB=CG (GLU)
     133.747     180.000      46.253      15.000       3.084    A|234:N=CA=CB=CG (LYS)
    -106.102     -60.000      46.102      15.000       3.073    B|181:CA=CB=CG=CD (GLU)
     105.953      60.000     -45.953      15.000      -3.064    B|209:CA=CB=CG=CD (GLU)
     105.855      60.000     -45.855      15.000      -3.057    A|209:CA=CB=CG=CD (GLU)
    -134.233    -180.000     -45.767      15.000      -3.051    B|58:CA=CB=CG=CD2 (LEU)
    -105.667     -60.000      45.667      15.000       3.044    A|41:CA=CB=CG=CD2 (LEU)
     134.730     180.000      45.270      15.000       3.018    B|104:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.127       0.020       6.339    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.071       0.020       3.562    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.066       0.020       3.308    B|88:C=B|88:CA=B|88:O=B|89:N=B|89:CA
       0.065       0.020       3.260    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.061       0.020       3.062    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.060       0.020       3.019    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.060       0.020       3.015    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
       2.123       3.440       1.317       0.200       6.583    A|90:O=CG (PRO)
       2.829       3.880       1.051       0.200       5.256    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.525       3.520       0.995       0.200       4.975    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.689       3.670       0.981       0.200       4.907    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.404       3.370       0.966       0.200       4.832    A|90:C=CG (PRO)
       2.516       3.470       0.954       0.200       4.771    B|218:O(GLU)=B|219:CB(THR)
       2.498       3.440       0.942       0.200       4.709    B|222:O(PHE)=B|223:CB(MET)
       2.099       3.040       0.941       0.200       4.704    B|219:O(THR)=B|222:O(PHE)
       2.957       3.860       0.903       0.200       4.515    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.370       3.270       0.900       0.200       4.498    A|185:C(THR)=A|186:O(HIS)
       2.945       3.840       0.895       0.200       4.475    B|89:CG(GLU)=B|90:CD(PRO)
       2.178       3.040       0.862       0.200       4.310    B|214:O(SER)=B|215:O(LEU)
       2.999       3.860       0.861       0.200       4.303    A|201:CG(LYS)=A|220:CE(MET)
       2.980       3.840       0.860       0.200       4.300    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.713       3.570       0.857       0.200       4.283    B|18:CA(VAL)=B|19:CD(PRO)
       3.029       3.880       0.851       0.200       4.255    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.672       3.520       0.848       0.200       4.241    B|184:CG=NH1 (ARG)
       2.214       3.040       0.826       0.200       4.131    A|86:O(ASP)=A|89:O(GLU)
       2.219       3.040       0.821       0.200       4.103    B|185:O(THR)=B|186:O(HIS)
       2.221       3.040       0.819       0.200       4.095    A|216:O(PRO)=A|217:O(GLU)
       2.733       3.540       0.807       0.200       4.033    A|204:CG2(ILE)=A|205:N(GLN)
       3.055       3.840       0.785       0.200       3.927    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.489       3.270       0.781       0.200       3.903    A|86:O(ASP)=A|87:C(PRO)
       2.668       3.440       0.772       0.200       3.862    A|93:O(LEU)=A|94:CB(GLU)
       3.083       3.840       0.757       0.200       3.783    B|86:CB(ASP)=B|90:CD(PRO)
       2.774       3.520       0.746       0.200       3.730    B|9:N(ARG)=B|10:CD(PRO)
       2.855       3.600       0.745       0.200       3.727    A|89:CA(GLU)=A|90:CA(PRO)
       3.136       3.870       0.734       0.200       3.669    B|215:CB(LEU)=B|216:CA(PRO)
       2.858       3.590       0.732       0.200       3.658    B|111:CA=CD1 (LEU)
       2.189       2.920       0.731       0.200       3.655    A|186:N=O (HIS)
       2.813       3.540       0.727       0.200       3.636    B|122:CB=CE (LYS)
       2.864       3.590       0.726       0.200       3.632    A|111:CA=CD1 (LEU)
       2.797       3.520       0.723       0.200       3.614    A|187:CD(PRO)=A|188:N(VAL)
       2.548       3.270       0.722       0.200       3.612    A|90:O(PRO)=A|91:C(SER)
       3.139       3.860       0.721       0.200       3.606    A|187:CD(PRO)=A|188:CG2(VAL)
       2.821       3.540       0.719       0.200       3.593    B|204:CG2(ILE)=B|205:N(GLN)
       2.474       3.190       0.716       0.200       3.581    A|90:O=CB (PRO)
       2.486       3.190       0.704       0.200       3.521    A|186:O(HIS)=A|187:CD(PRO)
       3.137       3.840       0.703       0.200       3.514    B|19:CG(PRO)=B|170:CA(GLY)
       2.968       3.670       0.702       0.200       3.512    B|215:CB(LEU)=B|216:C(PRO)
       2.820       3.520       0.700       0.200       3.502    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.825       3.520       0.695       0.200       3.474    A|9:N(ARG)=A|10:CD(PRO)
       3.186       3.880       0.694       0.200       3.471    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.172       3.860       0.688       0.200       3.438    A|215:CD2(LEU)=A|220:CG(MET)
       2.757       3.440       0.683       0.200       3.416    A|214:O(SER)=A|216:CD(PRO)
       2.777       3.460       0.683       0.200       3.415    B|185:O=CG2 (THR)
       2.594       3.270       0.676       0.200       3.382    A|217:O(GLU)=A|218:C(GLU)
       2.896       3.570       0.674       0.200       3.370    A|37:CA(ARG)=A|38:CD(PRO)
       2.916       3.590       0.674       0.200       3.370    A|215:CA=CD2 (LEU)
       2.907       3.570       0.663       0.200       3.317    A|86:CA(ASP)=A|87:CD(PRO)
       2.729       3.390       0.661       0.200       3.306    B|57:C=CG2 (ILE)
       2.559       3.220       0.661       0.200       3.306    B|89:O(GLU)=B|90:CA(PRO)
       2.710       3.370       0.660       0.200       3.299    A|90:C=CD (PRO)
       2.941       3.590       0.649       0.200       3.245    A|289:CA=CD1 (LEU)
       2.941       3.590       0.649       0.200       3.243    B|289:CA=CD1 (LEU)
       2.927       3.570       0.643       0.200       3.216    B|37:CA(ARG)=B|38:CD(PRO)
       2.397       3.040       0.643       0.200       3.214    B|92:O(GLY)=B|93:O(LEU)
       2.801       3.440       0.639       0.200       3.196    A|23:O(TYR)=A|85:CB(ASN)
       2.882       3.520       0.638       0.200       3.191    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.643       3.270       0.627       0.200       3.136    A|216:C(PRO)=A|217:O(GLU)
       2.644       3.270       0.626       0.200       3.129    B|214:O(SER)=B|215:C(LEU)
       2.946       3.570       0.624       0.200       3.118    B|9:CA(ARG)=B|10:CD(PRO)
       2.117       2.740       0.623       0.200       3.114    B|14:OH(TYR)=B|166:OE2(GLU)
       2.968       3.590       0.622       0.200       3.109    B|31:CA=CD2 (LEU)
       2.969       3.590       0.621       0.200       3.104    B|12:CA=CD2 (LEU)
       2.654       3.270       0.616       0.200       3.081    A|85:O(ASN)=A|86:CG(ASP)
       2.734       3.350       0.616       0.200       3.080    A|85:CG(ASN)=A|86:N(ASP)
       2.125       2.740       0.615       0.200       3.076    A|14:OH(TYR)=A|166:OE2(GLU)
       2.845       3.460       0.615       0.200       3.074    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.761       3.370       0.609       0.200       3.046    A|187:C=CD (PRO)
       2.982       3.590       0.608       0.200       3.042    B|104:CA=CD1 (LEU)
       2.663       3.270       0.607       0.200       3.035    B|93:O(LEU)=B|94:C(GLU)
       2.935       3.540       0.605       0.200       3.024    A|230:CB=CE (LYS)
       3.067       3.670       0.603       0.200       3.016    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.967       3.570       0.603       0.200       3.016    A|18:CA(VAL)=A|19:CD(PRO)
 

  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)
             6.15                B|178:O (GLU)        
             5.17                B|207:O (ILE)        
             5.13                B|207:C (ILE)        
             4.76                A|183:CB (SER)       
             4.64                A|183:OG (SER)       
             4.58                B|207:CD1 (ILE)      
             4.45                B|178:CB (GLU)       
             4.34                A|156:N (ASP)        
             4.27                B|156:N (ASP)        
             4.21                B|207:CG1 (ILE)      
             4.08                B|207:CA (ILE)       
             3.97                A|283:NZ (LYS)       
             3.97                B|283:NZ (LYS)       
             3.39                A|183:CA (SER)       
             3.33                B|207:CB (ILE)       
             3.32                B|178:C (GLU)        
             3.31                A|7:O (THR)          
             3.25                A|7:C (THR)          
             3.19                A|183:C (SER)        
             3.14                B|207:CG2 (ILE)      
             3.02                B|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
            98.34                B|35:CG (GLN)        
            98.34                A|35:CG (GLN)        
            94.69                B|154:CG2 (THR)      
            94.69                A|154:CG2 (THR)      
            90.15                B|177:NE2 (GLN)      
            90.15                A|177:NE2 (GLN)      
            89.98                B|234:CG (LYS)       
            89.98                A|234:CG (LYS)       
            89.72                A|35:OE1 (GLN)       
            89.72                B|35:OE1 (GLN)       
            88.83                A|177:OE1 (GLN)      
            88.83                B|177:OE1 (GLN)      
            87.52                B|22:CG (LYS)        
            87.52                A|22:CG (LYS)        
            86.85                B|104:CD1 (LEU)      
            86.85                A|104:CD1 (LEU)      
            86.70                B|104:CD2 (LEU)      
            86.70                A|104:CD2 (LEU)      
            85.88                A|260:CG (MET)       
            85.88                B|260:CG (MET)       
            85.56                A|154:OG1 (THR)      
            85.56                B|154:OG1 (THR)      
            83.20                B|26:OE2 (GLU)       
            83.20                A|26:OE2 (GLU)       
            82.94                A|234:CD (LYS)       
            82.94                B|234:CD (LYS)       
            81.59                B|22:CE (LYS)        
            81.59                A|22:CE (LYS)        
            79.72                B|181:OE1 (GLU)      
            79.72                A|181:OE1 (GLU)      
            77.87                A|260:CE (MET)       
            77.87                B|260:CE (MET)       
            77.69                B|26:OE1 (GLU)       
            77.69                A|26:OE1 (GLU)       
            71.70                B|178:OE2 (GLU)      
            70.92                B|35:NE2 (GLN)       
            70.92                A|35:NE2 (GLN)       
            68.74                B|181:CD (GLU)       
            68.74                A|181:CD (GLU)       
            68.17                B|178:CD (GLU)       
            63.41                A|234:CE (LYS)       
            63.41                B|234:CE (LYS)       
            63.01                A|183:O (SER)        
            62.83                B|178:OE1 (GLU)      
            62.58                A|7:O (THR)          
            61.38                B|63:NE2 (GLN)       
            61.38                A|63:NE2 (GLN)       
            61.32                B|63:OE1 (GLN)       
            61.32                A|63:OE1 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.110
        20.0     A|90:CG(PRO)        
        18.2     A|90:O(PRO)         
        16.2     A|186:C(HIS)        
        15.5     A|186:O(HIS)        
        15.4     A|187:CD(PRO)       
        13.6     A|90:C(PRO)         
        12.9     A|38:CB(PRO)        
        12.7     A|187:N(PRO)        
        12.6     B|222:O(PHE)        
        12.5     A|186:CA(HIS)       
        12.2     A|217:O(GLU)        
        11.4     A|187:CA(PRO)       
        11.0     A|86:O(ASP)         
        10.1     B|90:CD(PRO)        
         9.7     A|186:N(HIS)        
         9.5     B|9:CA(ARG)         
         9.1     A|89:CG(GLU)        
         9.1     B|187:CA(PRO)       
         9.0     A|215:CD2(LEU)      
         9.0     A|90:CA(PRO)        
         8.9     A|185:C(THR)        
         8.8     B|215:CB(LEU)       
         8.8     A|90:CD(PRO)        
         8.8     B|215:C(LEU)        
         8.5     A|86:N(ASP)         
         8.4     B|218:O(GLU)        
         8.4     B|9:CG(ARG)         
         8.1     A|90:CB(PRO)        
         7.9     A|205:N(GLN)        
         7.8     B|155:C(TRP)        
         7.8     A|247:CD2(LEU)      
         7.7     A|187:C(PRO)        
         7.5     B|93:O(LEU)         
         7.5     B|122:N(LYS)        
         7.5     A|86:CA(ASP)        
         7.4     B|9:NH2(ARG)        
         7.4     B|205:N(GLN)        
         7.4     B|185:O(THR)        
         7.3     A|87:C(PRO)         
         7.3     B|215:CA(LEU)       
         7.3     A|205:CA(GLN)       
         7.2     B|89:CA(GLU)        
         7.2     B|243:CG1(VAL)      
         7.2     B|214:O(SER)        
         7.2     B|215:O(LEU)        
         7.1     A|10:CD(PRO)        
         7.1     A|204:O(ILE)        
         7.0     A|204:C(ILE)        
         7.0     B|218:N(GLU)        
         7.0     B|86:CA(ASP)        
         6.8     B|187:N(PRO)        
         6.8     B|219:O(THR)        
         6.8     A|87:O(PRO)         
         6.8     B|122:CA(LYS)       
         6.7     B|186:O(HIS)        
         6.7     B|219:CB(THR)       
         6.7     A|89:CA(GLU)        
         6.7     B|186:C(HIS)        
         6.7     B|186:CA(HIS)       
         6.6     A|85:C(ASN)         
         6.6     A|87:CB(PRO)        
         6.6     A|216:O(PRO)        
         6.6     B|204:C(ILE)        
         6.5     A|204:CG2(ILE)      
         6.4     B|10:C(PRO)         
         6.4     A|188:N(VAL)        
         6.4     A|89:O(GLU)         
         6.3     B|10:CD(PRO)        
         6.3     B|223:CB(MET)       
         6.3     A|216:C(PRO)        
         6.0     A|93:O(LEU)         
         6.0     B|18:CA(VAL)        
         6.0     B|222:C(PHE)        
         5.9     B|89:CG(GLU)        
         5.9     B|204:O(ILE)        
         5.8     A|57:CG2(ILE)       
         5.8     A|109:CA(LEU)       
         5.8     A|58:CD2(LEU)       
         5.8     A|242:C(THR)        
         5.8     B|247:CD1(LEU)      
         5.8     B|9:CZ(ARG)         
         5.7     B|184:CG(ARG)       
         5.7     A|91:O(SER)         
         5.7     B|90:CA(PRO)        
         5.6     A|87:CA(PRO)        
         5.6     B|9:CB(ARG)         
         5.6     A|215:CA(LEU)       
         5.5     A|218:C(GLU)        
         5.5     A|9:CA(ARG)         
         5.5     B|87:CA(PRO)        
         5.5     A|10:C(PRO)         
         5.3     B|57:CG2(ILE)       
         5.2     B|218:C(GLU)        
         5.2     A|94:CB(GLU)        
         5.2     B|19:CD(PRO)        
         5.1     A|91:C(SER)         
         5.1     B|218:CA(GLU)       
         5.1     B|93:C(LEU)         
         5.1     A|219:N(THR)        
         5.0     B|188:CA(VAL)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
