 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0130       0.663      4150.68       0.880
     ANGL bond angles (degs)        6406       2.000        1.55       0.967     11991.71       1.872
     TORS split-harmonic tors       1049       0.000       23.55       1.505         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.55                  3267.49       3.115
     TRIG.onal planes (angs)         110       2.000      0.0135       0.676       100.61       0.915
     PLAN general plane (angs)       666       5.000      0.0206       1.031      3538.86       5.314
     BCORrelations (angs*2)         4718      20.000       1.582       0.270      6873.47       1.457
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5280       4.000                             40173.45
     CHIRAL (gelly semiharmon)       584       5.000                                25.51
     SIM similarity restraint for NCS and/or TARGET                               7688.28
     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                           3.97 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond lengths. Worst is     7.7 sigs     1.88 Angs B|90:CB=CG (PRO)
 WARNING:        21 bond angles.  Worst is     8.0 sigs   141.59 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     6.0 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        11 idealD contacts. Worst     9.2 sigs     1.69 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0130         1.548  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.880       1.495      -0.385       0.050      -7.703    B|90:CB=CG (PRO)
       1.876       1.495      -0.381       0.050      -7.610    B|187:CB=CG (PRO)
       1.760       1.495      -0.265       0.050      -5.307    A|87:CB=CG (PRO)
       1.384       1.515       0.131       0.025       5.236    B|9:CG=CD (ARG)
       1.543       1.474      -0.069       0.014      -4.899    B|90:CD=N (PRO)
       1.392       1.521       0.129       0.027       4.785    B|9:CB=CG (ARG)
       1.646       1.525      -0.121       0.026      -4.662    B|89:CA=C (GLU)
       1.433       1.535       0.102       0.022       4.655    B|9:CA=CB (ARG)
       1.639       1.525      -0.114       0.026      -4.389    B|215:CA=C (LEU)
       1.618       1.531      -0.087       0.020      -4.353    B|90:CA=CB (PRO)
       1.412       1.338      -0.074       0.019      -3.894    B|89:C(GLU)=B|90:N(PRO)
       1.382       1.459       0.077       0.020       3.849    A|91:N=CA (SER)
       1.377       1.502       0.125       0.033       3.774    A|38:CG=CD (PRO)
       1.620       1.502      -0.118       0.033      -3.569    B|187:CG=CD (PRO)
       1.624       1.521      -0.103       0.029      -3.556    B|215:CB=CG (LEU)
       1.472       1.533       0.061       0.018       3.389    A|90:CA=CB (PRO)
       1.414       1.336      -0.078       0.023      -3.373    A|185:C(THR)=A|186:N(HIS)
       1.454       1.517       0.063       0.019       3.328    A|89:CB=CG (GLU)
       1.589       1.524      -0.065       0.020      -3.229    B|187:CA=C (PRO)
       1.405       1.460       0.055       0.017       3.222    B|9:CD=NE (ARG)
       1.607       1.533      -0.074       0.023      -3.197    B|215:CA=CB (LEU)
       1.462       1.524       0.062       0.020       3.120    A|90:CA=C (PRO)
       1.445       1.525       0.080       0.026       3.083    B|18:CA=C (VAL)
       1.625       1.506      -0.119       0.039      -3.063    A|187:CB=CG (PRO)
       1.171       1.229       0.058       0.019       3.058    B|89:C=O (GLU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     141.593     121.700     -19.893       2.500      -7.957    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.573     110.200     -12.373       1.900      -6.512    B|215:CB=CA=C (LEU)
     135.279     117.100     -18.179       2.800      -6.493    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      99.233     113.400      14.167       2.200       6.440    B|9:CA=CB=CG (ARG)
      93.760     111.000      17.240       2.700       6.385    B|218:N=CA=C (GLU)
     123.097     110.400     -12.697       2.000      -6.348    B|89:CB=CA=C (GLU)
      98.644     111.800      13.156       2.100       6.265    B|9:CG=CD=NE (ARG)
      92.275     104.000      11.725       1.900       6.171    A|90:CA=CB=CG (PRO)
     141.760     127.000     -14.760       2.400      -6.150    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     136.965     121.700     -15.265       2.500      -6.106    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     109.521     121.100      11.579       1.900       6.094    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     107.550     120.600      13.050       2.200       5.932    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     110.490     121.100      10.610       1.900       5.584    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     101.529     113.400      11.871       2.200       5.396    A|86:CA=CB=CG (ASP)
      96.544     111.000      14.456       2.700       5.354    B|185:N=CA=C (THR)
      97.737     111.600      13.863       2.600       5.332    B|9:CB=CG=CD (ARG)
     101.023     110.600       9.577       1.800       5.321    B|94:N=CA=CB (GLU)
      96.993     111.000      14.007       2.700       5.188    A|186:N=CA=C (HIS)
     131.498     117.100     -14.398       2.800      -5.142    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.162     117.100     -14.062       2.800      -5.022    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
      97.493     111.000      13.507       2.700       5.003    B|222:N=CA=C (PHE)
     124.246     111.000     -13.246       2.700      -4.906    B|122:N=CA=C (LYS)
     133.754     121.700     -12.054       2.500      -4.822    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      98.029     111.000      12.971       2.700       4.804    A|86:N=CA=C (ASP)
     126.334     115.300     -11.034       2.300      -4.798    B|215:CA=CB=CG (LEU)
      99.874     112.100      12.226       2.600       4.702    A|90:N=CA=C (PRO)
      98.365     111.000      12.635       2.700       4.680    B|155:N=CA=C (TRP)
      97.478     102.600       5.122       1.100       4.656    A|187:N=CA=CB (PRO)
     133.322     121.700     -11.622       2.500      -4.649    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.334     110.600       8.266       1.800       4.592    B|205:N=CA=CB (GLN)
     133.099     121.700     -11.399       2.500      -4.560    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     133.087     121.700     -11.387       2.500      -4.555    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     132.956     121.700     -11.256       2.500      -4.502    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     100.795     112.000      11.205       2.500       4.482    A|90:CB=CA=C (PRO)
     123.648     111.600     -12.048       2.700      -4.462    B|185:CB=CA=C (THR)
      97.959     103.300       5.341       1.200       4.451    A|38:N=CA=CB (PRO)
     112.711     121.100       8.389       1.900       4.415    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     122.912     111.000     -11.912       2.700      -4.412    B|86:N=CA=C (ASP)
      99.092     111.000      11.908       2.700       4.410    A|242:N=CA=C (THR)
     102.714     110.600       7.886       1.800       4.381    A|205:N=CA=CB (GLN)
      99.176     111.000      11.824       2.700       4.379    B|204:N=CA=C (ILE)
     123.580     110.500     -13.080       3.000      -4.360    B|104:CD1=CG=CD2 (LEU)
      98.078     103.300       5.222       1.200       4.351    B|90:N=CA=CB (PRO)
     100.952     112.100      11.148       2.600       4.288    A|216:N=CA=C (PRO)
     107.774     117.200       9.426       2.200       4.284    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     102.873     114.200      11.327       2.700       4.195    A|13:CB=CG=CD (GLU)
      99.825     111.000      11.175       2.700       4.139    A|204:N=CA=C (ILE)
      90.558     106.500      15.942       3.900       4.088    B|90:CB=CG=CD (PRO)
     100.091     111.000      10.909       2.700       4.040    A|37:N=CA=C (ARG)
     131.722     121.700     -10.022       2.500      -4.009    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     128.185     117.100     -11.085       2.800      -3.959    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     103.671     110.600       6.929       1.800       3.849    A|218:N=CA=CB (GLU)
     131.253     121.700      -9.553       2.500      -3.821    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     131.252     121.700      -9.552       2.500      -3.821    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.192     111.000     -10.192       2.700      -3.775    A|147:N=CA=C (LYS)
      99.291     103.800       4.509       1.200       3.758    A|90:CG=CD=N (PRO)
     117.343     110.600      -6.743       1.800      -3.746    A|9:N=CA=CB (ARG)
     121.113     111.000     -10.113       2.700      -3.745    B|147:N=CA=C (LYS)
     102.950     110.400       7.450       2.000       3.725    B|208:N=CA=CB (LEU)
     127.518     117.100     -10.418       2.800      -3.721    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     121.567     113.400      -8.167       2.200      -3.712    B|120:CA=CB=CG (ASP)
     130.949     121.700      -9.249       2.500      -3.699    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.837     121.700      -9.137       2.500      -3.655    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.837     121.700      -9.137       2.500      -3.655    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     130.762     121.700      -9.062       2.500      -3.625    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     103.151     110.400       7.249       2.000       3.625    A|13:CB=CA=C (GLU)
     130.750     121.700      -9.050       2.500      -3.620    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     101.303     111.000       9.697       2.700       3.591    B|37:N=CA=C (ARG)
     130.436     121.700      -8.736       2.500      -3.495    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     130.333     121.700      -8.633       2.500      -3.453    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     101.676     111.000       9.324       2.700       3.453    B|93:N=CA=C (LEU)
     112.880     120.100       7.220       2.100       3.438    B|89:CA=C=O (GLU)
     130.242     121.700      -8.542       2.500      -3.417    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.871     113.400      -7.471       2.200      -3.396    A|234:CA=CB=CG (LYS)
     130.142     121.700      -8.442       2.500      -3.377    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     129.992     121.700      -8.292       2.500      -3.317    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     116.599     110.300      -6.299       1.900      -3.315    A|154:N=CA=CB (THR)
     104.643     110.600       5.957       1.800       3.310    B|121:N=CA=CB (GLN)
     129.918     121.700      -8.218       2.500      -3.287    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     105.355     114.200       8.845       2.700       3.276    B|94:CB=CG=CD (GLU)
     104.207     111.400       7.193       2.200       3.270    B|204:CG1=CB=CG2 (ILE)
     120.085     111.600      -8.485       2.600      -3.264    B|22:CB=CG=CD (LYS)
     124.321     117.200      -7.121       2.200      -3.237    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     103.955     110.400       6.445       2.000       3.222    A|220:CB=CA=C (MET)
     103.963     112.000       8.037       2.500       3.215    A|187:CB=CA=C (PRO)
     102.323     111.000       8.677       2.700       3.214    A|93:N=CA=C (LEU)
     107.241     111.700       4.459       1.400       3.185    B|90:CA=N=CD (PRO)
     129.655     121.700      -7.955       2.500      -3.182    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     113.441     120.100       6.659       2.100       3.171    B|215:CA=C=O (LEU)
     116.368     111.000      -5.368       1.700      -3.158    B|215:CB=CG=CD2 (LEU)
     124.035     119.300      -4.735       1.500      -3.156    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     125.922     117.100      -8.822       2.800      -3.151    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     118.828     113.600      -5.228       1.700      -3.076    A|186:CA=CB=CG (HIS)
     118.241     111.500      -6.741       2.200      -3.064    A|84:N=CA=CB (VAL)
     123.879     119.300      -4.579       1.500      -3.053    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     122.309     115.300      -7.009       2.300      -3.048    A|31:CA=CB=CG (LEU)
     120.020     112.100      -7.920       2.600      -3.046    B|87:N=CA=C (PRO)
     112.893     120.200       7.307       2.400       3.045    A|87:CA=C=O (PRO)
     116.166     111.000      -5.166       1.700      -3.039    B|104:CB=CG=CD1 (LEU)
     116.445     110.400      -6.045       2.000      -3.023    B|146:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.704      90.000      85.296      20.000       4.265    A|81:CA=CB=CG=CD1 (PHE)
       5.186      90.000      84.814      20.000       4.241    B|81:CA=CB=CG=CD1 (PHE)
    -120.032    -180.000     -59.968      15.000      -3.998    B|184:CB=CG=CD=NE (ARG)
    -120.414    -180.000     -59.586      15.000      -3.972    A|181:N=CA=CB=CG (GLU)
      10.783      90.000      79.217      20.000       3.961    B|53:CA=CB=CG=CD1 (TRP)
    -120.623    -180.000     -59.377      15.000      -3.958    A|58:CA=CB=CG=CD2 (LEU)
     121.156     180.000      58.844      15.000       3.923    B|154:N=CA=CB=CG2 (THR)
      11.934      90.000      78.066      20.000       3.903    A|53:CA=CB=CG=CD1 (TRP)
     121.466     180.000      58.534      15.000       3.902    B|260:CA=CB=CG=SD (MET)
     121.849     180.000      58.151      15.000       3.877    B|57:N=CA=CB=CG2 (ILE)
    -117.835     -60.000      57.835      15.000       3.856    A|184:CB=CG=CD=NE (ARG)
      14.036      90.000      75.964      20.000       3.798    A|139:CA=CB=CG=CD1 (TYR)
      14.475      90.000      75.525      20.000       3.776    B|139:CA=CB=CG=CD1 (TYR)
    -125.245    -180.000     -54.755      15.000      -3.650    A|106:CA=CB=CG=CD (LYS)
     125.945     180.000      54.055      15.000       3.604    A|111:CA=CB=CG=CD2 (LEU)
     113.502      60.000     -53.502      15.000      -3.567    B|220:CA=CB=CG=SD (MET)
    -126.586    -180.000     -53.414      15.000      -3.561    B|287:N=CA=CB=SG (CYS)
     113.015      60.000     -53.015      15.000      -3.534    B|217:N=CA=CB=CG (GLU)
     127.467     180.000      52.533      15.000       3.502    B|289:CA=CB=CG=CD2 (LEU)
     127.475     180.000      52.525      15.000       3.502    A|289:CA=CB=CG=CD2 (LEU)
    -112.501     -60.000      52.501      15.000       3.500    A|93:CA=CB=CG=CD2 (LEU)
     127.636     180.000      52.364      15.000       3.491    A|204:N=CA=CB=CG2 (ILE)
       7.696      60.000      52.304      15.000       3.487    B|230:CG=CD=CE=NZ (LYS)
    -127.827    -180.000     -52.173      15.000      -3.478    A|287:N=CA=CB=SG (CYS)
     127.926     180.000      52.074      15.000       3.472    B|111:CA=CB=CG=CD2 (LEU)
    -159.132     -90.000      69.132      20.000       3.457    A|186:CA=CB=CG=ND1 (HIS)
     128.227     180.000      51.773      15.000       3.452    B|94:CA=CB=CG=CD (GLU)
    -111.623     -60.000      51.623      15.000       3.442    B|31:N=CA=CB=CG (LEU)
    -128.778    -180.000     -51.222      15.000      -3.415    A|223:N=CA=CB=CG (MET)
    -128.805    -180.000     -51.195      15.000      -3.413    A|182:CA=CB=CG=CD2 (LEU)
    -128.812    -180.000     -51.188      15.000      -3.413    B|182:CA=CB=CG=CD2 (LEU)
     128.870     180.000      51.130      15.000       3.409    B|217:CA=CB=CG=CD (GLU)
    -128.926    -180.000     -51.074      15.000      -3.405    A|289:N=CA=CB=CG (LEU)
    -129.248    -180.000     -50.752      15.000      -3.383    B|289:N=CA=CB=CG (LEU)
      -9.476     -60.000     -50.524      15.000      -3.368    B|31:CA=CB=CG=CD2 (LEU)
     110.326      60.000     -50.326      15.000      -3.355    B|122:CG=CD=CE=NZ (LYS)
    -110.086     -60.000      50.086      15.000       3.339    A|220:N=CA=CB=CG (MET)
     109.996      60.000     -49.996      15.000      -3.333    B|234:CG=CD=CE=NZ (LYS)
    -109.830     -60.000      49.830      15.000       3.322    B|9:N=CA=CB=CG (ARG)
    -130.504    -180.000     -49.496      15.000      -3.300    A|60:N=CA=CB=CG (MET)
    -109.436     -60.000      49.436      15.000       3.296    B|12:N=CA=CB=CG (LEU)
    -130.609    -180.000     -49.391      15.000      -3.293    B|58:CA=CB=CG=CD2 (LEU)
    -130.689    -180.000     -49.311      15.000      -3.287    B|242:N=CA=CB=CG2 (THR)
    -109.311     -60.000      49.311      15.000       3.287    B|209:N=CA=CB=CG (GLU)
     108.989      60.000     -48.989      15.000      -3.266    A|223:CB=CG=SD=CE (MET)
    -108.813     -60.000      48.813      15.000       3.254    A|209:N=CA=CB=CG (GLU)
    -108.793     -60.000      48.793      15.000       3.253    A|206:CB=CG=CD=CE (LYS)
    -131.249    -180.000     -48.751      15.000      -3.250    B|275:CA=CB=CG=CD (ARG)
     108.631      60.000     -48.631      15.000      -3.242    B|209:CA=CB=CG=CD (GLU)
    -131.684    -180.000     -48.316      15.000      -3.221    B|60:N=CA=CB=CG (MET)
    -131.892    -180.000     -48.108      15.000      -3.207    B|9:CB=CG=CD=NE (ARG)
    -132.115    -180.000     -47.885      15.000      -3.192    A|275:CA=CB=CG=CD (ARG)
     107.740      60.000     -47.740      15.000      -3.183    A|209:CA=CB=CG=CD (GLU)
    -107.713     -60.000      47.713      15.000       3.181    B|206:CB=CG=CD=CE (LYS)
    -107.057     -60.000      47.057      15.000       3.137    B|41:CA=CB=CG=CD2 (LEU)
    -107.044     -60.000      47.044      15.000       3.136    B|181:CA=CB=CG=CD (GLU)
     133.171     180.000      46.829      15.000       3.122    A|94:CA=CB=CG=CD (GLU)
      13.564      60.000      46.436      15.000       3.096    A|230:CB=CG=CD=CE (LYS)
    -133.685    -180.000     -46.315      15.000      -3.088    A|184:N=CA=CB=CG (ARG)
     133.777     180.000      46.223      15.000       3.082    A|234:N=CA=CB=CG (LYS)
    -133.787    -180.000     -46.213      15.000      -3.081    A|12:N=CA=CB=CG (LEU)
    -106.105     -60.000      46.105      15.000       3.074    A|41:CA=CB=CG=CD2 (LEU)
    -133.966    -180.000     -46.034      15.000      -3.069    A|234:CA=CB=CG=CD (LYS)
     105.945      60.000     -45.945      15.000      -3.063    A|147:CA=CB=CG=CD (LYS)
    -105.575     -60.000      45.575      15.000       3.038    B|181:N=CA=CB=CG (GLU)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.065       0.020       3.250    A|13:CD=CG=OE1=OE2 (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.120       0.020       6.023    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.093       0.020       4.666    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.092       0.020       4.621    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.084       0.020       4.180    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.077       0.020       3.860    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.072       0.020       3.587    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.066       0.020       3.288    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.064       0.020       3.198    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.688       3.520       1.832       0.200       9.159    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.916       3.440       1.524       0.200       7.618    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.158       3.520       1.362       0.200       6.810    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.078       3.440       1.362       0.200       6.808    A|90:O=CG (PRO)
       2.309       3.670       1.361       0.200       6.803    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.427       3.670       1.243       0.200       6.214    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.241       3.370       1.129       0.200       5.646    A|90:C=CG (PRO)
       1.913       3.040       1.127       0.200       5.636    B|214:O(SER)=B|215:O(LEU)
       2.793       3.880       1.087       0.200       5.437    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.980       3.040       1.060       0.200       5.301    B|219:O(THR)=B|222:O(PHE)
       2.561       3.570       1.009       0.200       5.047    B|18:CA(VAL)=B|19:CD(PRO)
       2.857       3.840       0.983       0.200       4.917    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.693       3.670       0.977       0.200       4.883    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.572       3.540       0.968       0.200       4.839    A|204:CG2(ILE)=A|205:N(GLN)
       2.480       3.440       0.960       0.200       4.802    A|214:O(SER)=A|216:CD(PRO)
       2.900       3.860       0.960       0.200       4.799    A|201:CG(LYS)=A|220:CE(MET)
       2.511       3.470       0.959       0.200       4.794    B|218:O(GLU)=B|219:CB(THR)
       2.885       3.840       0.955       0.200       4.774    B|19:CG(PRO)=B|170:CA(GLY)
       2.239       3.190       0.951       0.200       4.756    A|186:O(HIS)=A|187:CD(PRO)
       2.581       3.520       0.939       0.200       4.693    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.904       3.840       0.936       0.200       4.682    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.504       3.440       0.936       0.200       4.678    B|222:O(PHE)=B|223:CB(MET)
       2.656       3.520       0.864       0.200       4.320    A|187:CD(PRO)=A|188:N(VAL)
       2.178       3.040       0.862       0.200       4.308    A|86:O(ASP)=A|87:O(PRO)
       2.984       3.840       0.856       0.200       4.279    B|86:CB(ASP)=B|90:CD(PRO)
       2.676       3.520       0.844       0.200       4.222    B|184:CG=NH1 (ARG)
       2.431       3.270       0.839       0.200       4.196    A|86:O(ASP)=A|87:C(PRO)
       2.701       3.540       0.839       0.200       4.195    B|204:CG2(ILE)=B|205:N(GLN)
       3.044       3.880       0.836       0.200       4.180    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.209       3.040       0.831       0.200       4.156    B|185:O(THR)=B|186:O(HIS)
       2.452       3.270       0.818       0.200       4.088    A|185:C(THR)=A|186:O(HIS)
       2.003       2.820       0.817       0.200       4.083    A|87:O(PRO)=A|89:N(GLU)
       3.045       3.860       0.815       0.200       4.074    A|187:CD(PRO)=A|188:CG2(VAL)
       2.573       3.370       0.797       0.200       3.985    A|90:C=CD (PRO)
       2.644       3.440       0.796       0.200       3.981    A|93:O(LEU)=A|94:CB(GLU)
       2.245       3.040       0.795       0.200       3.975    A|85:O(ASN)=A|86:OD1(ASP)
       2.263       3.040       0.777       0.200       3.883    A|216:O(PRO)=A|217:O(GLU)
       1.982       2.740       0.758       0.200       3.791    A|14:OH(TYR)=A|166:OE2(GLU)
       2.812       3.570       0.758       0.200       3.791    A|37:CA(ARG)=A|38:CD(PRO)
       1.986       2.740       0.754       0.200       3.771    B|14:OH(TYR)=B|166:OE2(GLU)
       2.767       3.520       0.753       0.200       3.763    A|9:N(ARG)=A|10:CD(PRO)
       2.688       3.440       0.752       0.200       3.759    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.844       3.590       0.746       0.200       3.729    A|215:CA=CD2 (LEU)
       2.730       3.470       0.740       0.200       3.701    A|87:O(PRO)=A|89:CA(GLU)
       2.853       3.590       0.737       0.200       3.684    B|111:CA=CD1 (LEU)
       2.865       3.600       0.735       0.200       3.674    A|89:CA(GLU)=A|90:CA(PRO)
       2.535       3.270       0.735       0.200       3.673    B|214:O(SER)=B|215:C(LEU)
       3.126       3.860       0.734       0.200       3.670    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.127       3.860       0.733       0.200       3.663    A|215:CD2(LEU)=A|220:CG(MET)
       2.858       3.590       0.732       0.200       3.660    A|111:CA=CD1 (LEU)
       2.538       3.270       0.732       0.200       3.659    B|93:O(LEU)=B|94:C(GLU)
       2.811       3.540       0.729       0.200       3.647    B|122:CB=CE (LYS)
       2.542       3.270       0.728       0.200       3.641    A|85:O(ASN)=A|86:CG(ASP)
       3.112       3.840       0.728       0.200       3.640    B|89:CG(GLU)=B|90:CD(PRO)
       2.314       3.040       0.726       0.200       3.630    B|92:O(GLY)=B|93:O(LEU)
       2.315       3.040       0.725       0.200       3.623    A|242:O(THR)=A|243:O(VAL)
       3.117       3.840       0.723       0.200       3.617    A|10:CD(PRO)=A|11:CD(PRO)
       2.648       3.370       0.722       0.200       3.608    A|187:C=CD (PRO)
       2.630       3.350       0.720       0.200       3.600    A|87:C(PRO)=A|89:N(GLU)
       2.321       3.040       0.719       0.200       3.595    B|203:O(GLU)=B|204:O(ILE)
       2.750       3.460       0.710       0.200       3.548    A|57:O=CG2 (ILE)
       2.811       3.520       0.709       0.200       3.547    B|9:N(ARG)=B|10:CD(PRO)
       2.889       3.590       0.701       0.200       3.506    B|31:CA=CD2 (LEU)
       2.570       3.270       0.700       0.200       3.498    A|217:O(GLU)=A|218:C(GLU)
       2.521       3.220       0.699       0.200       3.497    A|86:CA=OD1 (ASP)
       2.657       3.350       0.693       0.200       3.466    A|85:CG(ASN)=A|86:N(ASP)
       2.687       3.370       0.683       0.200       3.415    A|89:C=CG (GLU)
       2.596       3.270       0.674       0.200       3.368    A|185:O(THR)=A|186:C(HIS)
       2.767       3.440       0.673       0.200       3.363    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.720       3.390       0.670       0.200       3.351    B|57:C=CG2 (ILE)
       2.522       3.190       0.668       0.200       3.339    A|90:O=CB (PRO)
       3.174       3.840       0.666       0.200       3.331    B|86:CB(ASP)=B|90:CG(PRO)
       2.854       3.520       0.666       0.200       3.330    B|146:CG(GLU)=B|149:ND1(HIS)
       2.905       3.570       0.665       0.200       3.325    A|18:CA(VAL)=A|19:CD(PRO)
       2.887       3.550       0.663       0.200       3.314    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.380       3.040       0.660       0.200       3.299    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.780       3.440       0.660       0.200       3.298    B|155:O(TRP)=B|156:CB(ASP)
       2.934       3.590       0.656       0.200       3.281    A|289:CA=CD1 (LEU)
       2.786       3.440       0.654       0.200       3.270    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.268       2.920       0.652       0.200       3.258    B|218:N=O (GLU)
       2.394       3.040       0.646       0.200       3.230    A|203:O(GLU)=A|204:O(ILE)
       2.925       3.570       0.645       0.200       3.226    A|86:CA(ASP)=A|87:CD(PRO)
       2.627       3.270       0.643       0.200       3.217    A|90:O(PRO)=A|91:C(SER)
       3.239       3.880       0.641       0.200       3.205    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.201       3.840       0.639       0.200       3.196    B|89:CG(GLU)=B|90:CG(PRO)
       2.954       3.590       0.636       0.200       3.181    B|289:CA=CD1 (LEU)
       2.934       3.570       0.636       0.200       3.180    B|37:CA(ARG)=B|38:CD(PRO)
       3.227       3.860       0.633       0.200       3.165    A|34:CB(PHE)=A|93:CD1(LEU)
       2.674       3.300       0.626       0.200       3.132    A|242:CB(THR)=A|243:N(VAL)
       2.416       3.040       0.624       0.200       3.118    A|241:O(THR)=A|242:O(THR)
       2.717       3.340       0.623       0.200       3.113    B|222:O=CD2 (PHE)
       2.968       3.590       0.622       0.200       3.108    B|12:CA=CD2 (LEU)
       3.219       3.840       0.621       0.200       3.106    A|10:CG(PRO)=A|11:CD(PRO)
       2.973       3.590       0.617       0.200       3.085    B|104:CA=CD1 (LEU)
       2.825       3.440       0.615       0.200       3.075    B|117:O(THR)=B|121:CB(GLN)
       2.757       3.370       0.613       0.200       3.066    B|187:C=CD (PRO)
       2.957       3.570       0.613       0.200       3.063    A|100:CA(PRO)=A|101:CD(PRO)
       3.210       3.820       0.610       0.200       3.050    A|215:CD2(LEU)=A|220:SD(MET)
       3.232       3.840       0.608       0.200       3.042    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.662       3.270       0.608       0.200       3.041    B|214:C(SER)=B|215:O(LEU)
 

  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)
             6.27                B|178:O (GLU)        
             4.89                B|178:CB (GLU)       
             4.88                B|207:C (ILE)        
             4.84                B|207:CG1 (ILE)      
             4.62                A|183:CB (SER)       
             4.09                B|207:CD1 (ILE)      
             3.93                B|156:N (ASP)        
             3.92                A|156:N (ASP)        
             3.83                A|183:OG (SER)       
             3.77                B|207:CA (ILE)       
             3.39                B|207:O (ILE)        
             3.28                B|207:CG2 (ILE)      
             3.22                B|207:CB (ILE)       
             3.03                B|22:CD (LYS)        
             3.01                A|22:CD (LYS)        
             3.00                A|183:C (SER)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.52                B|35:CG (GLN)        
            98.52                A|35:CG (GLN)        
            94.71                B|154:CG2 (THR)      
            94.71                A|154:CG2 (THR)      
            90.95                A|177:NE2 (GLN)      
            90.95                B|177:NE2 (GLN)      
            89.37                A|177:OE1 (GLN)      
            89.37                B|177:OE1 (GLN)      
            89.23                B|35:OE1 (GLN)       
            89.23                A|35:OE1 (GLN)       
            88.93                A|234:CG (LYS)       
            88.93                B|234:CG (LYS)       
            88.21                A|104:CD2 (LEU)      
            88.21                B|104:CD2 (LEU)      
            87.60                A|22:CG (LYS)        
            87.60                B|22:CG (LYS)        
            87.58                B|154:OG1 (THR)      
            87.58                A|154:OG1 (THR)      
            86.96                B|104:CD1 (LEU)      
            86.96                A|104:CD1 (LEU)      
            85.72                B|260:CG (MET)       
            85.72                A|260:CG (MET)       
            83.62                B|26:OE2 (GLU)       
            83.62                A|26:OE2 (GLU)       
            82.57                A|234:CD (LYS)       
            82.57                B|234:CD (LYS)       
            80.72                A|22:CE (LYS)        
            80.72                B|22:CE (LYS)        
            80.64                B|181:OE1 (GLU)      
            80.64                A|181:OE1 (GLU)      
            77.78                B|260:CE (MET)       
            77.78                A|260:CE (MET)       
            77.70                A|181:CD (GLU)       
            77.70                B|181:CD (GLU)       
            77.27                B|26:OE1 (GLU)       
            77.27                A|26:OE1 (GLU)       
            71.61                A|7:O (THR)          
            71.51                B|35:NE2 (GLN)       
            71.51                A|35:NE2 (GLN)       
            71.10                B|234:NZ (LYS)       
            71.10                A|234:NZ (LYS)       
            70.88                B|178:OE2 (GLU)      
            70.60                B|63:OE1 (GLN)       
            70.60                A|63:OE1 (GLN)       
            66.55                B|178:CD (GLU)       
            64.52                B|234:CE (LYS)       
            64.52                A|234:CE (LYS)       
            64.27                A|183:O (SER)        
            63.61                B|178:OE1 (GLU)      
            61.72                B|63:NE2 (GLN)       
            61.72                A|63:NE2 (GLN)       
            60.07                B|207:O (ILE)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.653
        41.3     A|90:CG(PRO)        
        30.8     A|38:CB(PRO)        
        26.8     B|9:NH2(ARG)        
        20.4     A|187:CD(PRO)       
        18.7     A|90:C(PRO)         
        18.3     A|186:C(HIS)        
        17.6     A|90:CB(PRO)        
        17.0     A|90:O(PRO)         
        16.2     B|215:C(LEU)        
        16.2     A|186:O(HIS)        
        16.0     A|187:N(PRO)        
        15.8     A|89:OE2(GLU)       
        15.7     A|89:CG(GLU)        
        15.5     A|90:CD(PRO)        
        15.1     A|87:O(PRO)         
        14.9     A|89:CD(GLU)        
        14.2     B|222:O(PHE)        
        13.2     A|90:CA(PRO)        
        12.8     B|215:O(LEU)        
        12.8     B|215:CA(LEU)       
        12.6     A|38:CG(PRO)        
        12.4     A|187:CA(PRO)       
        12.0     B|9:CG(ARG)         
        12.0     B|90:CD(PRO)        
        11.9     B|90:CG(PRO)        
        11.9     A|86:CA(ASP)        
        11.8     A|217:O(GLU)        
        11.3     A|86:N(ASP)         
        11.2     B|90:CB(PRO)        
        11.0     B|9:CZ(ARG)         
        10.6     B|218:O(GLU)        
        10.6     A|205:N(GLN)        
        10.5     B|9:CA(ARG)         
        10.3     A|10:CD(PRO)        
        10.2     B|186:CA(HIS)       
        10.1     A|86:O(ASP)         
        10.0     B|89:CA(GLU)        
        10.0     B|9:CD(ARG)         
        10.0     A|85:C(ASN)         
         9.9     B|93:O(LEU)         
         9.9     B|215:CB(LEU)       
         9.6     A|215:CD2(LEU)      
         9.5     B|205:N(GLN)        
         9.5     B|214:O(SER)        
         9.5     A|86:CG(ASP)        
         9.4     A|186:CA(HIS)       
         9.3     B|18:CA(VAL)        
         9.3     B|9:CB(ARG)         
         9.2     B|122:N(LYS)        
         9.1     A|86:OD1(ASP)       
         9.1     A|87:C(PRO)         
         8.9     B|186:C(HIS)        
         8.9     A|187:C(PRO)        
         8.8     B|89:C(GLU)         
         8.8     A|204:O(ILE)        
         8.7     A|205:CA(GLN)       
         8.6     A|89:CA(GLU)        
         8.3     A|204:CG2(ILE)      
         8.3     B|122:CA(LYS)       
         8.2     A|204:C(ILE)        
         8.1     B|19:CD(PRO)        
         7.8     B|219:O(THR)        
         7.8     B|204:O(ILE)        
         7.7     B|187:CG(PRO)       
         7.7     B|204:C(ILE)        
         7.7     A|87:CB(PRO)        
         7.7     A|242:O(THR)        
         7.6     B|186:O(HIS)        
         7.6     B|218:N(GLU)        
         7.5     A|188:N(VAL)        
         7.5     B|216:N(PRO)        
         7.4     A|87:CG(PRO)        
         7.4     B|187:CB(PRO)       
         7.3     B|90:CA(PRO)        
         7.3     B|86:CB(ASP)        
         7.3     A|185:C(THR)        
         7.3     A|89:N(GLU)         
         7.2     B|86:CA(ASP)        
         7.1     B|243:CG1(VAL)      
         7.1     A|242:C(THR)        
         7.0     B|90:N(PRO)         
         7.0     A|85:O(ASN)         
         7.0     B|155:C(TRP)        
         7.0     B|187:CA(PRO)       
         6.8     B|219:CB(THR)       
         6.8     A|216:O(PRO)        
         6.8     B|187:CD(PRO)       
         6.8     A|11:CD(PRO)        
         6.7     B|185:O(THR)        
         6.7     B|187:N(PRO)        
         6.7     A|215:CA(LEU)       
         6.6     A|216:C(PRO)        
         6.5     A|38:CA(PRO)        
         6.5     B|204:CA(ILE)       
         6.5     B|218:CA(GLU)       
         6.5     B|121:C(GLN)        
         6.5     B|222:C(PHE)        
         6.4     A|218:C(GLU)        
         6.4     A|10:CA(PRO)        
         6.4     A|91:N(SER)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
