 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0121       0.618      3604.63       0.764
     ANGL bond angles (degs)        6406       2.000        1.50       0.937     11259.62       1.758
     TORS split-harmonic tors       1049       0.000       23.56       1.505         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.56                  3261.90       3.110
     TRIG.onal planes (angs)         110       2.000      0.0114       0.571        71.82       0.653
     PLAN general plane (angs)       666       5.000      0.0196       0.981      3202.84       4.809
     BCORrelations (angs*2)         4718      20.000       1.562       0.267      6702.83       1.421
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5254       4.000                             38675.42
     CHIRAL (gelly semiharmon)       584       5.000                                32.12
     SIM similarity restraint for NCS and/or TARGET                               7273.34
     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                           3.89 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond lengths. Worst is     6.7 sigs     1.83 Angs B|90:CB=CG (PRO)
 WARNING:        15 bond angles.  Worst is     7.4 sigs   140.21 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     6.1 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         8 idealD contacts. Worst     7.7 sigs     1.98 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0121         1.500  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.830       1.495      -0.335       0.050      -6.698    B|90:CB=CG (PRO)
       1.733       1.506      -0.227       0.039      -5.824    A|187:CB=CG (PRO)
       1.400       1.515       0.115       0.025       4.586    B|9:CG=CD (ARG)
       1.434       1.535       0.101       0.022       4.579    B|9:CA=CB (ARG)
       1.634       1.535      -0.099       0.022      -4.486    B|89:CA=CB (GLU)
       1.402       1.521       0.119       0.027       4.391    B|9:CB=CG (ARG)
       1.413       1.474       0.061       0.014       4.380    B|90:CD=N (PRO)
       1.636       1.525      -0.111       0.026      -4.268    B|215:CA=C (LEU)
       1.386       1.459       0.073       0.020       3.663    A|91:N=CA (SER)
       1.418       1.336      -0.082       0.023      -3.547    A|185:C(THR)=A|186:N(HIS)
       1.601       1.531      -0.070       0.020      -3.486    B|187:CA=CB (PRO)
       1.436       1.525       0.089       0.026       3.418    A|89:CA=C (GLU)
       1.613       1.525      -0.088       0.026      -3.370    A|186:CA=C (HIS)
       1.612       1.502      -0.110       0.033      -3.341    B|187:CG=CD (PRO)
       1.609       1.502      -0.107       0.033      -3.244    B|90:CG=CD (PRO)
       1.588       1.524      -0.064       0.020      -3.179    B|187:CA=C (PRO)
       1.587       1.524      -0.063       0.020      -3.154    A|187:CA=C (PRO)
       1.612       1.521      -0.091       0.029      -3.154    B|215:CB=CG (LEU)
       1.267       1.336       0.069       0.023       3.007    A|90:C(PRO)=A|91:N(SER)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     140.209     121.700     -18.509       2.500      -7.404    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      98.723     113.400      14.677       2.200       6.671    B|9:CA=CB=CG (ARG)
      98.567     111.800      13.233       2.100       6.301    B|9:CG=CD=NE (ARG)
      94.156     111.000      16.844       2.700       6.238    B|218:N=CA=C (GLU)
     136.823     121.700     -15.123       2.500      -6.049    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      94.674     111.000      16.326       2.700       6.047    A|186:N=CA=C (HIS)
     133.994     117.100     -16.894       2.800      -6.034    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      95.110     111.000      15.890       2.700       5.885    B|185:N=CA=C (THR)
     141.083     127.000     -14.083       2.400      -5.868    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      97.701     112.000      14.299       2.500       5.719    A|90:CB=CA=C (PRO)
     121.169     110.400     -10.769       2.000      -5.385    B|89:CB=CA=C (GLU)
     125.179     111.000     -14.179       2.700      -5.251    B|122:N=CA=C (LYS)
     101.150     110.600       9.450       1.800       5.250    B|94:N=CA=CB (GLU)
     127.023     115.300     -11.723       2.300      -5.097    B|215:CA=CB=CG (LEU)
      97.486     111.000      13.514       2.700       5.005    B|222:N=CA=C (PHE)
     119.690     110.200      -9.490       1.900      -4.995    B|215:CB=CA=C (LEU)
      99.264     112.100      12.836       2.600       4.937    A|90:N=CA=C (PRO)
     126.697     119.300      -7.397       1.500      -4.931    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     133.961     121.700     -12.261       2.500      -4.904    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     111.840     121.100       9.260       1.900       4.874    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     124.147     111.000     -13.147       2.700      -4.869    B|86:N=CA=C (ASP)
     130.500     117.100     -13.400       2.800      -4.786    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.464     121.700     -11.764       2.500      -4.706    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     102.299     110.600       8.301       1.800       4.612    B|205:N=CA=CB (GLN)
     133.022     121.700     -11.322       2.500      -4.529    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     132.977     121.700     -11.277       2.500      -4.511    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     123.654     111.600     -12.054       2.700      -4.464    B|185:CB=CA=C (THR)
      98.958     111.000      12.042       2.700       4.460    B|155:N=CA=C (TRP)
     102.628     110.600       7.972       1.800       4.429    A|205:N=CA=CB (GLN)
      97.754     102.600       4.846       1.100       4.405    A|187:N=CA=CB (PRO)
     100.665     112.100      11.435       2.600       4.398    A|216:N=CA=C (PRO)
     112.792     121.100       8.308       1.900       4.372    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      98.093     103.300       5.207       1.200       4.339    A|87:N=CA=CB (PRO)
      95.858     104.000       8.142       1.900       4.285    A|90:CA=CB=CG (PRO)
     102.333     111.500       9.167       2.200       4.167    B|188:N=CA=CB (VAL)
     122.960     110.500     -12.460       3.000      -4.153    B|104:CD1=CG=CD2 (LEU)
     113.323     121.100       7.777       1.900       4.093    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     131.874     121.700     -10.174       2.500      -4.070    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.816     121.700     -10.116       2.500      -4.046    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     128.365     117.100     -11.265       2.800      -4.023    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.679     121.700      -9.979       2.500      -3.992    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     121.536     111.000     -10.536       2.700      -3.902    A|147:N=CA=C (LYS)
     112.066     120.600       8.534       2.200       3.879    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     100.572     111.000      10.428       2.700       3.862    A|242:N=CA=C (THR)
     100.591     111.000      10.409       2.700       3.855    A|86:N=CA=C (ASP)
     131.239     121.700      -9.539       2.500      -3.816    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.177     121.700      -9.477       2.500      -3.791    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     131.085     121.700      -9.385       2.500      -3.754    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     121.084     111.000     -10.084       2.700      -3.735    B|147:N=CA=C (LYS)
      97.599     103.200       5.601       1.500       3.734    B|187:CG=CD=N (PRO)
     130.111     122.300      -7.811       2.100      -3.719    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     130.886     121.700      -9.186       2.500      -3.675    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.196     110.600      -6.596       1.800      -3.665    B|89:N=CA=CB (GLU)
     101.158     111.000       9.842       2.700       3.645    A|37:N=CA=C (ARG)
     130.802     121.700      -9.102       2.500      -3.641    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.770     121.700      -9.070       2.500      -3.628    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     101.223     111.000       9.777       2.700       3.621    B|204:N=CA=C (ILE)
     124.692     119.300      -5.392       1.500      -3.594    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     127.120     117.100     -10.020       2.800      -3.579    B|89:CA(GLU)=B|89:C(GLU)=B|90:N(PRO)
     106.497     111.500       5.003       1.400       3.574    A|187:CA=N=CD (PRO)
     103.256     110.400       7.144       2.000       3.572    A|13:CB=CA=C (GLU)
     121.231     113.400      -7.831       2.200      -3.559    B|120:CA=CB=CG (ASP)
     104.593     114.200       9.607       2.700       3.558    A|13:CB=CG=CD (GLU)
      99.033     103.300       4.267       1.200       3.555    B|187:N=CA=CB (PRO)
     102.398     111.600       9.202       2.600       3.539    B|9:CB=CG=CD (ARG)
     109.476     117.200       7.724       2.200       3.511    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     116.909     110.600      -6.309       1.800      -3.505    A|9:N=CA=CB (ARG)
     116.951     111.000      -5.951       1.700      -3.501    B|215:CB=CG=CD2 (LEU)
     120.940     113.400      -7.540       2.200      -3.427    A|234:CA=CB=CG (LYS)
     101.779     111.000       9.221       2.700       3.415    B|37:N=CA=C (ARG)
     104.484     110.600       6.116       1.800       3.398    A|218:N=CA=CB (GLU)
     112.976     120.100       7.124       2.100       3.393    B|89:CA=C=O (GLU)
     130.177     121.700      -8.477       2.500      -3.391    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     116.706     110.300      -6.406       1.900      -3.371    A|154:N=CA=CB (THR)
     105.120     114.200       9.080       2.700       3.363    B|94:CB=CG=CD (GLU)
      99.268     103.300       4.032       1.200       3.360    A|38:N=CA=CB (PRO)
     126.340     117.100      -9.240       2.800      -3.300    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.937     121.700      -8.237       2.500      -3.295    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.978     110.400      -6.578       2.000      -3.289    B|146:CB=CA=C (GLU)
     120.459     111.600      -8.859       2.700      -3.281    B|7:CB=CA=C (THR)
     113.212     120.100       6.888       2.100       3.280    B|215:CA=C=O (LEU)
     103.853     110.400       6.547       2.000       3.274    A|220:CB=CA=C (MET)
     116.549     111.000      -5.549       1.700      -3.264    B|104:CB=CG=CD1 (LEU)
     129.818     121.700      -8.118       2.500      -3.247    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     102.259     111.000       8.741       2.700       3.238    A|204:N=CA=C (ILE)
     107.170     111.700       4.530       1.400       3.236    B|187:CA=N=CD (PRO)
     126.118     117.100      -9.018       2.800      -3.221    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     126.102     117.100      -9.002       2.800      -3.215    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     129.716     121.700      -8.016       2.500      -3.206    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     104.106     110.400       6.294       2.000       3.147    B|208:N=CA=CB (LEU)
     129.537     121.700      -7.837       2.500      -3.135    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     129.519     121.700      -7.819       2.500      -3.127    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     113.539     120.100       6.561       2.100       3.124    B|86:CA=C=O (ASP)
     102.582     111.000       8.418       2.700       3.118    A|93:N=CA=C (LEU)
     105.050     110.600       5.550       1.800       3.084    B|121:N=CA=CB (GLN)
     119.318     111.000      -8.318       2.700      -3.081    B|9:N=CA=C (ARG)
     129.330     121.700      -7.630       2.500      -3.052    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     129.277     121.700      -7.577       2.500      -3.031    B|88:C(GLY)=B|89:N(GLU)=B|89:CA(GLU)
     100.165     103.800       3.635       1.200       3.030    A|187:CG=CD=N (PRO)
     102.821     111.000       8.179       2.700       3.029    B|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       5.004      90.000      84.996      20.000       4.250    B|81:CA=CB=CG=CD1 (PHE)
       5.786      90.000      84.214      20.000       4.211    A|81:CA=CB=CG=CD1 (PHE)
    -119.859     -60.000      59.859      15.000       3.991    B|184:CB=CG=CD=NE (ARG)
      10.196      90.000      79.804      20.000       3.990    B|53:CA=CB=CG=CD1 (TRP)
    -119.738     -60.000      59.738      15.000       3.983    A|181:N=CA=CB=CG (GLU)
     120.263     180.000      59.737      15.000       3.982    B|260:CA=CB=CG=SD (MET)
     120.312     180.000      59.688      15.000       3.979    B|154:N=CA=CB=CG2 (THR)
      11.048      90.000      78.952      20.000       3.948    A|53:CA=CB=CG=CD1 (TRP)
    -121.692    -180.000     -58.308      15.000      -3.887    A|58:CA=CB=CG=CD2 (LEU)
    -121.814    -180.000     -58.186      15.000      -3.879    B|9:CB=CG=CD=NE (ARG)
     121.996     180.000      58.004      15.000       3.867    B|57:N=CA=CB=CG2 (ILE)
      13.744      90.000      76.256      20.000       3.813    A|139:CA=CB=CG=CD1 (TYR)
      14.308      90.000      75.692      20.000       3.785    B|139:CA=CB=CG=CD1 (TYR)
     116.358      60.000     -56.358      15.000      -3.757    B|220:CA=CB=CG=SD (MET)
    -115.568     -60.000      55.568      15.000       3.705    A|184:CB=CG=CD=NE (ARG)
    -114.988     -60.000      54.988      15.000       3.666    B|9:N=CA=CB=CG (ARG)
    -125.315    -180.000     -54.685      15.000      -3.646    A|106:CA=CB=CG=CD (LYS)
     125.658     180.000      54.342      15.000       3.623    B|289:CA=CB=CG=CD2 (LEU)
     125.730     180.000      54.270      15.000       3.618    A|111:CA=CB=CG=CD2 (LEU)
     126.054     180.000      53.946      15.000       3.596    A|289:CA=CB=CG=CD2 (LEU)
    -126.193    -180.000     -53.807      15.000      -3.587    B|287:N=CA=CB=SG (CYS)
    -126.797    -180.000     -53.203      15.000      -3.547    A|223:N=CA=CB=CG (MET)
     113.058      60.000     -53.058      15.000      -3.537    B|217:N=CA=CB=CG (GLU)
    -126.943    -180.000     -53.057      15.000      -3.537    A|287:N=CA=CB=SG (CYS)
    -112.967     -60.000      52.967      15.000       3.531    A|93:CA=CB=CG=CD2 (LEU)
     127.691     180.000      52.309      15.000       3.487    B|111:CA=CB=CG=CD2 (LEU)
    -111.774     -60.000      51.774      15.000       3.452    A|220:N=CA=CB=CG (MET)
     128.352     180.000      51.648      15.000       3.443    A|204:N=CA=CB=CG2 (ILE)
    -111.294     -60.000      51.294      15.000       3.420    B|31:N=CA=CB=CG (LEU)
    -128.769    -180.000     -51.231      15.000      -3.415    A|289:N=CA=CB=CG (LEU)
     128.839     180.000      51.161      15.000       3.411    A|89:CA=CB=CG=CD (GLU)
    -158.090     -90.000      68.090      20.000       3.404    A|186:CA=CB=CG=ND1 (HIS)
    -129.209    -180.000     -50.791      15.000      -3.386    B|289:N=CA=CB=CG (LEU)
    -129.352    -180.000     -50.648      15.000      -3.377    B|182:CA=CB=CG=CD2 (LEU)
    -129.667    -180.000     -50.333      15.000      -3.356    A|182:CA=CB=CG=CD2 (LEU)
      10.063      60.000      49.937      15.000       3.329    B|230:CG=CD=CE=NZ (LYS)
     130.204     180.000      49.796      15.000       3.320    B|94:CA=CB=CG=CD (GLU)
    -109.675     -60.000      49.675      15.000       3.312    B|12:N=CA=CB=CG (LEU)
    -130.646    -180.000     -49.354      15.000      -3.290    B|242:N=CA=CB=CG2 (THR)
    -130.714    -180.000     -49.286      15.000      -3.286    A|60:N=CA=CB=CG (MET)
     131.068     180.000      48.932      15.000       3.262    B|217:CA=CB=CG=CD (GLU)
    -108.901     -60.000      48.901      15.000       3.260    A|206:CB=CG=CD=CE (LYS)
    -131.355    -180.000     -48.645      15.000      -3.243    B|60:N=CA=CB=CG (MET)
    -131.582    -180.000     -48.418      15.000      -3.228    B|58:CA=CB=CG=CD2 (LEU)
     -11.644     -60.000     -48.356      15.000      -3.224    B|31:CA=CB=CG=CD2 (LEU)
    -108.253     -60.000      48.253      15.000       3.217    B|209:N=CA=CB=CG (GLU)
    -131.850    -180.000     -48.150      15.000      -3.210    A|275:CA=CB=CG=CD (ARG)
    -132.045    -180.000     -47.955      15.000      -3.197    B|275:CA=CB=CG=CD (ARG)
    -107.879     -60.000      47.879      15.000       3.192    B|206:CB=CG=CD=CE (LYS)
      12.121      60.000      47.879      15.000       3.192    B|215:N=CA=CB=CG (LEU)
     107.685      60.000     -47.685      15.000      -3.179    B|122:CG=CD=CE=NZ (LYS)
    -107.632     -60.000      47.632      15.000       3.175    A|209:N=CA=CB=CG (GLU)
     132.392     180.000      47.608      15.000       3.174    A|94:CA=CB=CG=CD (GLU)
     107.605      60.000     -47.605      15.000      -3.174    B|209:CA=CB=CG=CD (GLU)
      12.454      60.000      47.546      15.000       3.170    A|230:CB=CG=CD=CE (LYS)
    -107.026     -60.000      47.026      15.000       3.135    B|181:CA=CB=CG=CD (GLU)
    -106.744     -60.000      46.744      15.000       3.116    B|41:CA=CB=CG=CD2 (LEU)
     106.714      60.000     -46.714      15.000      -3.114    A|209:CA=CB=CG=CD (GLU)
     133.455     180.000      46.545      15.000       3.103    A|234:N=CA=CB=CG (LYS)
     106.391      60.000     -46.391      15.000      -3.093    B|234:CG=CD=CE=NZ (LYS)
    -105.942     -60.000      45.942      15.000       3.063    A|41:CA=CB=CG=CD2 (LEU)
    -105.810     -60.000      45.810      15.000       3.054    B|181:N=CA=CB=CG (GLU)
    -134.427    -180.000     -45.573      15.000      -3.038    A|234:CA=CB=CG=CD (LYS)
     105.475      60.000     -45.475      15.000      -3.032    A|147:CA=CB=CG=CD (LYS)
    -134.710    -180.000     -45.290      15.000      -3.019    A|184:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.122       0.020       6.082    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.086       0.020       4.276    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.085       0.020       4.272    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.077       0.020       3.846    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.061       0.020       3.044    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.985       3.520       1.535       0.200       7.677    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.955       3.440       1.485       0.200       7.427    A|90:O=CG (PRO)
       2.462       3.670       1.208       0.200       6.039    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.237       3.370       1.133       0.200       5.665    A|90:C=CG (PRO)
       2.400       3.520       1.120       0.200       5.600    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.807       3.880       1.073       0.200       5.365    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.998       3.040       1.042       0.200       5.210    B|214:O(SER)=B|215:O(LEU)
       2.030       3.040       1.010       0.200       5.048    B|219:O(THR)=B|222:O(PHE)
       2.488       3.470       0.982       0.200       4.909    B|218:O(GLU)=B|219:CB(THR)
       2.887       3.840       0.953       0.200       4.766    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.503       3.440       0.937       0.200       4.684    B|222:O(PHE)=B|223:CB(MET)
       2.636       3.570       0.934       0.200       4.670    B|18:CA(VAL)=B|19:CD(PRO)
       2.928       3.860       0.932       0.200       4.658    A|201:CG(LYS)=A|220:CE(MET)
       2.512       3.440       0.928       0.200       4.639    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.618       3.540       0.922       0.200       4.610    A|204:CG2(ILE)=A|205:N(GLN)
       2.381       3.270       0.889       0.200       4.444    A|86:O(ASP)=A|87:C(PRO)
       2.787       3.670       0.883       0.200       4.416    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.971       3.840       0.869       0.200       4.346    B|19:CG(PRO)=B|170:CA(GLY)
       2.654       3.520       0.866       0.200       4.332    A|187:CD(PRO)=A|188:N(VAL)
       2.177       3.040       0.863       0.200       4.315    A|86:O(ASP)=A|87:O(PRO)
       3.025       3.880       0.855       0.200       4.277    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.987       3.840       0.853       0.200       4.265    B|89:CG(GLU)=B|90:CD(PRO)
       2.594       3.440       0.846       0.200       4.230    A|214:O(SER)=A|216:CD(PRO)
       2.679       3.520       0.841       0.200       4.206    B|184:CG=NH1 (ARG)
       2.684       3.520       0.836       0.200       4.179    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.444       3.270       0.826       0.200       4.131    A|185:C(THR)=A|186:O(HIS)
       3.034       3.860       0.826       0.200       4.128    A|187:CD(PRO)=A|188:CG2(VAL)
       2.367       3.190       0.823       0.200       4.116    A|186:O(HIS)=A|187:CD(PRO)
       2.227       3.040       0.813       0.200       4.064    B|185:O(THR)=B|186:O(HIS)
       2.735       3.540       0.805       0.200       4.025    B|204:CG2(ILE)=B|205:N(GLN)
       3.038       3.840       0.802       0.200       4.012    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.248       3.040       0.792       0.200       3.961    A|216:O(PRO)=A|217:O(GLU)
       2.652       3.440       0.788       0.200       3.940    A|93:O(LEU)=A|94:CB(GLU)
       3.076       3.860       0.784       0.200       3.922    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.819       3.600       0.781       0.200       3.906    A|89:CA(GLU)=A|90:CA(PRO)
       3.066       3.840       0.774       0.200       3.872    B|86:CB(ASP)=B|90:CD(PRO)
       2.618       3.370       0.752       0.200       3.758    A|90:C=CD (PRO)
       2.839       3.590       0.751       0.200       3.757    A|215:CA=CD2 (LEU)
       2.771       3.520       0.749       0.200       3.746    B|9:N(ARG)=B|10:CD(PRO)
       2.302       3.040       0.738       0.200       3.689    A|85:O(ASN)=A|86:OD1(ASP)
       2.933       3.670       0.737       0.200       3.686    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.833       3.570       0.737       0.200       3.685    A|37:CA(ARG)=A|38:CD(PRO)
       2.786       3.520       0.734       0.200       3.672    A|9:N(ARG)=A|10:CD(PRO)
       2.859       3.590       0.731       0.200       3.655    A|111:CA=CD1 (LEU)
       2.547       3.270       0.723       0.200       3.616    B|214:O(SER)=B|215:C(LEU)
       2.819       3.540       0.721       0.200       3.604    B|122:CB=CE (LYS)
       2.870       3.590       0.720       0.200       3.600    B|111:CA=CD1 (LEU)
       2.101       2.820       0.719       0.200       3.596    A|87:O(PRO)=A|89:N(GLU)
       2.323       3.040       0.717       0.200       3.585    B|92:O(GLY)=B|93:O(LEU)
       2.479       3.190       0.711       0.200       3.553    A|90:O=CB (PRO)
       2.031       2.740       0.709       0.200       3.544    B|14:OH(TYR)=B|166:OE2(GLU)
       2.668       3.370       0.702       0.200       3.512    A|187:C=CD (PRO)
       2.769       3.470       0.701       0.200       3.507    A|87:O(PRO)=A|89:CA(GLU)
       2.041       2.740       0.699       0.200       3.496    A|14:OH(TYR)=A|166:OE2(GLU)
       2.575       3.270       0.695       0.200       3.475    A|85:O(ASN)=A|86:CG(ASP)
       2.582       3.270       0.688       0.200       3.441    B|93:O(LEU)=B|94:C(GLU)
       3.173       3.860       0.687       0.200       3.437    A|215:CD2(LEU)=A|220:CG(MET)
       2.663       3.350       0.687       0.200       3.433    A|85:CG(ASN)=A|86:N(ASP)
       2.584       3.270       0.686       0.200       3.431    A|217:O(GLU)=A|218:C(GLU)
       3.205       3.880       0.675       0.200       3.376    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.720       3.390       0.670       0.200       3.352    B|57:C=CG2 (ILE)
       2.790       3.460       0.670       0.200       3.348    A|57:O=CG2 (ILE)
       2.374       3.040       0.666       0.200       3.332    A|86:O(ASP)=A|89:O(GLU)
       2.926       3.590       0.664       0.200       3.319    B|31:CA=CD2 (LEU)
       2.937       3.590       0.653       0.200       3.266    A|289:CA=CD1 (LEU)
       2.619       3.270       0.651       0.200       3.256    A|90:O(PRO)=A|91:C(SER)
       2.702       3.350       0.648       0.200       3.240    A|87:C(PRO)=A|89:N(GLU)
       2.922       3.570       0.648       0.200       3.238    B|37:CA(ARG)=B|38:CD(PRO)
       3.194       3.840       0.646       0.200       3.229    A|10:CD(PRO)=A|11:CD(PRO)
       2.797       3.440       0.643       0.200       3.216    B|155:O(TRP)=B|156:CB(ASP)
       2.400       3.040       0.640       0.200       3.201    A|242:O(THR)=A|243:O(VAL)
       2.951       3.590       0.639       0.200       3.193    B|289:CA=CD1 (LEU)
       2.937       3.570       0.633       0.200       3.163    A|18:CA(VAL)=A|19:CD(PRO)
       2.888       3.520       0.632       0.200       3.161    B|146:CG(GLU)=B|149:ND1(HIS)
       2.415       3.040       0.625       0.200       3.125    B|203:O(GLU)=B|204:O(ILE)
       2.946       3.570       0.624       0.200       3.120    A|86:CA(ASP)=A|87:CD(PRO)
       2.967       3.590       0.623       0.200       3.114    B|12:CA=CD2 (LEU)
       2.968       3.590       0.622       0.200       3.109    B|104:CA=CD1 (LEU)
       3.219       3.840       0.621       0.200       3.107    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.820       3.440       0.620       0.200       3.100    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.842       3.460       0.618       0.200       3.091    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.962       3.570       0.608       0.200       3.041    B|9:CA(ARG)=B|10:CD(PRO)
       3.256       3.860       0.604       0.200       3.022    A|34:CB(PHE)=A|93:CD1(LEU)
       2.936       3.540       0.604       0.200       3.021    A|230:CB=CE (LYS)
       2.619       3.220       0.601       0.200       3.004    A|10:O(PRO)=A|11:CA(PRO)
       2.970       3.570       0.600       0.200       3.001    A|100:CA(PRO)=A|101:CD(PRO)
 

  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)
             6.29                B|178:O (GLU)        
             5.01                B|207:C (ILE)        
             4.71                B|178:CB (GLU)       
             4.68                A|183:CB (SER)       
             4.56                B|207:CG1 (ILE)      
             4.40                A|283:NZ (LYS)       
             4.37                B|283:NZ (LYS)       
             4.32                B|207:CD1 (ILE)      
             4.16                B|207:O (ILE)        
             4.10                A|156:N (ASP)        
             4.07                B|156:N (ASP)        
             4.06                A|183:OG (SER)       
             3.96                B|207:CA (ILE)       
             3.27                B|207:CB (ILE)       
             3.25                B|207:CG2 (ILE)      
             3.11                A|7:C (THR)          
             3.06                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
            98.34                A|35:CG (GLN)        
            98.34                B|35:CG (GLN)        
            94.75                A|154:CG2 (THR)      
            94.75                B|154:CG2 (THR)      
            90.66                B|177:NE2 (GLN)      
            90.66                A|177:NE2 (GLN)      
            89.44                A|35:OE1 (GLN)       
            89.44                B|35:OE1 (GLN)       
            89.21                B|177:OE1 (GLN)      
            89.21                A|177:OE1 (GLN)      
            89.01                B|234:CG (LYS)       
            89.01                A|234:CG (LYS)       
            87.94                A|22:CG (LYS)        
            87.94                B|22:CG (LYS)        
            87.49                B|104:CD2 (LEU)      
            87.49                A|104:CD2 (LEU)      
            86.61                B|154:OG1 (THR)      
            86.61                A|154:OG1 (THR)      
            86.52                A|104:CD1 (LEU)      
            86.52                B|104:CD1 (LEU)      
            85.83                A|260:CG (MET)       
            85.83                B|260:CG (MET)       
            83.35                B|26:OE2 (GLU)       
            83.35                A|26:OE2 (GLU)       
            82.74                A|234:CD (LYS)       
            82.74                B|234:CD (LYS)       
            81.71                B|22:CE (LYS)        
            81.71                A|22:CE (LYS)        
            80.56                A|181:OE1 (GLU)      
            80.56                B|181:OE1 (GLU)      
            77.80                A|260:CE (MET)       
            77.80                B|260:CE (MET)       
            77.27                B|26:OE1 (GLU)       
            77.27                A|26:OE1 (GLU)       
            75.49                B|181:CD (GLU)       
            75.49                A|181:CD (GLU)       
            71.33                B|35:NE2 (GLN)       
            71.33                A|35:NE2 (GLN)       
            71.24                B|178:OE2 (GLU)      
            68.93                A|7:O (THR)          
            68.10                B|234:NZ (LYS)       
            68.10                A|234:NZ (LYS)       
            67.15                B|178:CD (GLU)       
            66.99                A|63:OE1 (GLN)       
            66.99                B|63:OE1 (GLN)       
            64.20                B|234:CE (LYS)       
            64.20                A|234:CE (LYS)       
            63.51                A|183:O (SER)        
            62.88                B|178:OE1 (GLU)      
            61.68                B|63:NE2 (GLN)       
            61.68                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.433
        30.5     A|90:CG(PRO)        
        23.1     A|38:CB(PRO)        
        19.6     A|90:O(PRO)         
        19.0     B|9:NH2(ARG)        
        18.8     A|90:C(PRO)         
        18.8     A|187:CD(PRO)       
        16.2     A|186:C(HIS)        
        14.5     A|186:O(HIS)        
        13.8     A|187:N(PRO)        
        13.7     B|222:O(PHE)        
        13.7     B|90:CD(PRO)        
        13.0     A|87:O(PRO)         
        12.7     B|215:C(LEU)        
        12.5     A|86:O(ASP)         
        12.2     A|90:CD(PRO)        
        12.1     A|90:CB(PRO)        
        12.1     A|217:O(GLU)        
        11.9     A|187:CA(PRO)       
        11.8     A|89:CG(GLU)        
        11.4     A|186:CA(HIS)       
        11.3     A|90:CA(PRO)        
        10.6     B|9:CG(ARG)         
        10.6     B|215:O(LEU)        
        10.5     B|89:CA(GLU)        
        10.3     B|9:CA(ARG)         
        10.0     A|205:N(GLN)        
        10.0     B|215:CA(LEU)       
         9.7     A|86:N(ASP)         
         9.7     B|218:O(GLU)        
         9.6     B|187:CA(PRO)       
         9.5     A|215:CD2(LEU)      
         9.4     A|89:CA(GLU)        
         9.4     B|9:CZ(ARG)         
         9.3     B|93:O(LEU)         
         9.1     B|214:O(SER)        
         9.1     A|10:CD(PRO)        
         9.1     B|90:CG(PRO)        
         9.1     B|205:N(GLN)        
         9.1     A|86:CA(ASP)        
         9.0     A|87:C(PRO)         
         9.0     B|215:CB(LEU)       
         8.9     A|85:C(ASN)         
         8.7     B|122:N(LYS)        
         8.6     A|38:CG(PRO)        
         8.4     A|204:O(ILE)        
         8.3     B|9:CB(ARG)         
         8.3     A|89:CD(GLU)        
         8.2     A|204:C(ILE)        
         8.2     A|205:CA(GLN)       
         7.9     A|187:C(PRO)        
         7.8     B|122:CA(LYS)       
         7.7     B|186:C(HIS)        
         7.7     A|204:CG2(ILE)      
         7.7     B|187:N(PRO)        
         7.6     B|18:CA(VAL)        
         7.6     B|204:C(ILE)        
         7.6     B|9:CD(ARG)         
         7.3     A|188:N(VAL)        
         7.3     B|155:C(TRP)        
         7.3     B|219:O(THR)        
         7.2     B|218:N(GLU)        
         7.1     B|204:O(ILE)        
         7.1     A|185:C(THR)        
         7.1     B|243:CG1(VAL)      
         7.1     A|186:N(HIS)        
         7.0     B|86:CA(ASP)        
         7.0     B|219:CB(THR)       
         6.8     A|86:OD1(ASP)       
         6.8     A|86:CG(ASP)        
         6.8     B|186:O(HIS)        
         6.8     B|185:O(THR)        
         6.7     A|216:C(PRO)        
         6.7     A|85:O(ASN)         
         6.6     A|89:N(GLU)         
         6.6     B|10:CD(PRO)        
         6.6     B|186:CA(HIS)       
         6.5     B|185:C(THR)        
         6.5     B|222:C(PHE)        
         6.4     A|216:O(PRO)        
         6.4     B|187:CD(PRO)       
         6.4     A|242:C(THR)        
         6.3     B|89:CB(GLU)        
         6.3     B|90:CB(PRO)        
         6.3     B|223:CB(MET)       
         6.3     A|215:CA(LEU)       
         6.2     A|11:CD(PRO)        
         6.2     B|19:CD(PRO)        
         6.1     A|91:N(SER)         
         6.1     A|247:CD2(LEU)      
         6.1     B|216:N(PRO)        
         6.0     A|87:CA(PRO)        
         6.0     A|242:O(THR)        
         5.9     A|57:CG2(ILE)       
         5.9     A|93:O(LEU)         
         5.9     B|247:CD1(LEU)      
         5.9     A|218:C(GLU)        
         5.8     A|187:CB(PRO)       
         5.8     B|187:C(PRO)        
         5.8     B|10:C(PRO)         
         5.8     A|87:CB(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
