 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0125       0.638      3835.60       0.813
     ANGL bond angles (degs)        6406       2.000        1.53       0.959     11773.90       1.838
     TORS split-harmonic tors       1049       0.000       23.54       1.504         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.54                  3266.84       3.114
     TRIG.onal planes (angs)         110       2.000      0.0129       0.644        91.34       0.830
     PLAN general plane (angs)       666       5.000      0.0205       1.023      3484.06       5.231
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6770.12       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5275       4.000                             39911.65
     CHIRAL (gelly semiharmon)       584       5.000                                26.21
     SIM similarity restraint for NCS and/or TARGET                               7631.53
     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                           3.95 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         3 bond lengths. Worst is     8.5 sigs     1.92 Angs B|90:CB=CG (PRO)
 WARNING:        18 bond angles.  Worst is     7.9 sigs   141.36 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     6.4 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        11 idealD contacts. Worst     8.9 sigs     1.75 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0125         1.534  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.918       1.495      -0.423       0.050      -8.451    B|90:CB=CG (PRO)
       1.822       1.495      -0.327       0.050      -6.538    B|187:CB=CG (PRO)
       1.389       1.515       0.126       0.025       5.032    B|9:CG=CD (ARG)
       1.430       1.535       0.105       0.022       4.761    B|9:CA=CB (ARG)
       1.393       1.521       0.128       0.027       4.739    B|9:CB=CG (ARG)
       1.709       1.495      -0.214       0.050      -4.276    A|87:CB=CG (PRO)
       1.633       1.525      -0.108       0.026      -4.168    B|215:CA=C (LEU)
       1.630       1.502      -0.128       0.033      -3.883    B|187:CG=CD (PRO)
       1.157       1.229       0.072       0.019       3.803    B|89:C=O (GLU)
       1.606       1.531      -0.075       0.020      -3.774    B|90:CA=CB (PRO)
       1.384       1.459       0.075       0.020       3.743    A|91:N=CA (SER)
       1.616       1.535      -0.081       0.022      -3.665    B|89:CA=CB (GLU)
       1.619       1.525      -0.094       0.026      -3.629    B|89:CA=C (GLU)
       1.626       1.521      -0.105       0.029      -3.624    B|215:CB=CG (LEU)
       1.642       1.506      -0.136       0.039      -3.498    A|187:CB=CG (PRO)
       1.413       1.336      -0.077       0.023      -3.362    A|185:C(THR)=A|186:N(HIS)
       1.394       1.502       0.108       0.033       3.259    A|38:CG=CD (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     141.360     121.700     -19.660       2.500      -7.864    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     142.714     127.000     -15.714       2.400      -6.547    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.220     111.800      13.580       2.100       6.467    B|9:CG=CD=NE (ARG)
      99.365     113.400      14.035       2.200       6.379    B|9:CA=CB=CG (ARG)
     134.899     117.100     -17.799       2.800      -6.357    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.943     111.000      17.057       2.700       6.317    B|218:N=CA=C (GLU)
     123.009     110.400     -12.609       2.000      -6.305    B|89:CB=CA=C (GLU)
     136.869     121.700     -15.169       2.500      -6.067    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      92.626     104.000      11.374       1.900       5.986    A|90:CA=CB=CG (PRO)
     110.053     121.100      11.047       1.900       5.814    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     121.224     110.200     -11.024       1.900      -5.802    B|215:CB=CA=C (LEU)
     127.875     119.300      -8.575       1.500      -5.717    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     110.339     121.100      10.761       1.900       5.664    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      95.879     111.000      15.121       2.700       5.601    B|185:N=CA=C (THR)
     108.329     120.600      12.271       2.200       5.578    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     100.948     110.600       9.652       1.800       5.362    B|94:N=CA=CB (GLU)
      96.817     111.000      14.183       2.700       5.253    A|186:N=CA=C (HIS)
     124.535     111.000     -13.535       2.700      -5.013    B|122:N=CA=C (LYS)
      97.516     111.000      13.484       2.700       4.994    B|222:N=CA=C (PHE)
      98.684     111.600      12.916       2.600       4.968    B|9:CB=CG=CD (ARG)
     131.001     117.100     -13.901       2.800      -4.965    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.754     112.000      12.246       2.500       4.898    A|90:CB=CA=C (PRO)
     126.550     115.300     -11.250       2.300      -4.891    B|215:CA=CB=CG (LEU)
      99.565     112.100      12.535       2.600       4.821    A|90:N=CA=C (PRO)
     102.883     113.400      10.517       2.200       4.780    A|86:CA=CB=CG (ASP)
     133.593     121.700     -11.893       2.500      -4.757    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      98.204     111.000      12.796       2.700       4.739    A|86:N=CA=C (ASP)
      98.310     111.000      12.690       2.700       4.700    B|155:N=CA=C (TRP)
     133.233     121.700     -11.533       2.500      -4.613    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     102.314     110.600       8.286       1.800       4.603    B|205:N=CA=CB (GLN)
     133.176     121.700     -11.476       2.500      -4.590    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     133.160     121.700     -11.460       2.500      -4.584    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     123.858     111.600     -12.258       2.700      -4.540    B|185:CB=CA=C (THR)
     132.848     121.700     -11.148       2.500      -4.459    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     122.982     111.000     -11.982       2.700      -4.438    B|86:N=CA=C (ASP)
     102.767     110.600       7.833       1.800       4.352    A|205:N=CA=CB (GLN)
     100.839     112.100      11.261       2.600       4.331    A|216:N=CA=C (PRO)
      98.143     103.300       5.157       1.200       4.298    A|38:N=CA=CB (PRO)
      97.885     102.600       4.715       1.100       4.287    A|187:N=CA=CB (PRO)
     123.335     110.500     -12.835       3.000      -4.278    B|104:CD1=CG=CD2 (LEU)
      99.485     111.000      11.515       2.700       4.265    A|242:N=CA=C (THR)
      99.648     111.000      11.352       2.700       4.204    B|204:N=CA=C (ILE)
     108.159     117.200       9.041       2.200       4.109    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     125.344     119.300      -6.044       1.500      -4.029    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     103.436     114.200      10.764       2.700       3.987    A|13:CB=CG=CD (GLU)
     100.350     111.000      10.650       2.700       3.945    A|37:N=CA=C (ARG)
     128.089     117.100     -10.989       2.800      -3.925    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     100.411     111.000      10.589       2.700       3.922    A|204:N=CA=C (ILE)
     128.049     117.100     -10.949       2.800      -3.910    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
      91.424     106.500      15.076       3.900       3.866    B|90:CB=CG=CD (PRO)
     131.316     121.700      -9.616       2.500      -3.846    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.292     121.700      -9.592       2.500      -3.837    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     131.260     121.700      -9.560       2.500      -3.824    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
      98.729     103.300       4.571       1.200       3.809    B|90:N=CA=CB (PRO)
     121.233     111.000     -10.233       2.700      -3.790    A|147:N=CA=C (LYS)
     121.042     111.000     -10.042       2.700      -3.719    B|147:N=CA=C (LYS)
     103.940     110.600       6.660       1.800       3.700    A|218:N=CA=CB (GLU)
     130.939     121.700      -9.239       2.500      -3.696    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     114.087     121.100       7.013       1.900       3.691    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     112.356     120.100       7.744       2.100       3.688    B|89:CA=C=O (GLU)
     130.914     121.700      -9.214       2.500      -3.686    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.231     110.600      -6.631       1.800      -3.684    A|9:N=CA=CB (ARG)
     130.901     121.700      -9.201       2.500      -3.680    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     121.468     113.400      -8.068       2.200      -3.667    B|120:CA=CB=CG (ASP)
      99.429     103.800       4.371       1.200       3.642    A|90:CG=CD=N (PRO)
     130.785     121.700      -9.085       2.500      -3.634    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     106.631     111.700       5.069       1.400       3.621    B|187:CA=N=CD (PRO)
     127.129     117.100     -10.029       2.800      -3.582    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     130.631     121.700      -8.931       2.500      -3.572    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     103.276     110.400       7.124       2.000       3.562    B|208:N=CA=CB (LEU)
     101.407     111.000       9.593       2.700       3.553    B|37:N=CA=C (ARG)
     130.556     121.700      -8.856       2.500      -3.543    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     103.373     110.400       7.027       2.000       3.513    A|13:CB=CA=C (GLU)
     130.466     121.700      -8.766       2.500      -3.506    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     103.907     111.500       7.593       2.200       3.451    B|188:N=CA=CB (VAL)
     130.270     121.700      -8.570       2.500      -3.428    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     101.765     111.000       9.235       2.700       3.420    B|93:N=CA=C (LEU)
     130.115     121.700      -8.415       2.500      -3.366    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     120.801     113.400      -7.401       2.200      -3.364    A|234:CA=CB=CG (LYS)
     130.066     121.700      -8.366       2.500      -3.346    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     106.821     111.500       4.679       1.400       3.342    A|187:CA=N=CD (PRO)
     105.198     114.200       9.002       2.700       3.334    B|94:CB=CG=CD (GLU)
     108.176     103.200      -4.976       1.500      -3.318    B|90:CG=CD=N (PRO)
     116.553     110.300      -6.253       1.900      -3.291    A|154:N=CA=CB (THR)
     104.741     110.600       5.859       1.800       3.255    B|121:N=CA=CB (GLN)
     129.804     121.700      -8.104       2.500      -3.242    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     103.963     110.400       6.437       2.000       3.218    A|220:CB=CA=C (MET)
     116.465     111.000      -5.465       1.700      -3.214    B|215:CB=CG=CD2 (LEU)
     104.333     111.400       7.067       2.200       3.212    B|204:CG1=CB=CG2 (ILE)
     129.717     121.700      -8.017       2.500      -3.207    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     126.078     117.100      -8.978       2.800      -3.206    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     102.377     111.000       8.623       2.700       3.194    A|93:N=CA=C (LEU)
     124.062     119.300      -4.762       1.500      -3.174    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     118.953     113.600      -5.353       1.700      -3.149    A|186:CA=CB=CG (HIS)
     116.682     110.400      -6.282       2.000      -3.141    B|146:CB=CA=C (GLU)
     112.677     120.200       7.523       2.400       3.135    B|90:CA=C=O (PRO)
     104.235     112.000       7.765       2.500       3.106    A|187:CB=CA=C (PRO)
     116.253     111.000      -5.253       1.700      -3.090    B|104:CB=CG=CD1 (LEU)
     129.354     121.700      -7.654       2.500      -3.061    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     119.854     111.600      -8.254       2.700      -3.057    B|7:CB=CA=C (THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       5.004      90.000      84.996      20.000       4.250    A|81:CA=CB=CG=CD1 (PHE)
       5.137      90.000      84.863      20.000       4.243    B|81:CA=CB=CG=CD1 (PHE)
    -120.188    -180.000     -59.812      15.000      -3.987    A|181:N=CA=CB=CG (GLU)
    -120.309    -180.000     -59.691      15.000      -3.979    B|184:CB=CG=CD=NE (ARG)
      10.649      90.000      79.351      20.000       3.968    B|53:CA=CB=CG=CD1 (TRP)
    -120.821    -180.000     -59.179      15.000      -3.945    A|58:CA=CB=CG=CD2 (LEU)
     121.133     180.000      58.867      15.000       3.924    B|154:N=CA=CB=CG2 (THR)
      11.740      90.000      78.260      20.000       3.913    A|53:CA=CB=CG=CD1 (TRP)
     121.346     180.000      58.654      15.000       3.910    B|260:CA=CB=CG=SD (MET)
     121.890     180.000      58.110      15.000       3.874    B|57:N=CA=CB=CG2 (ILE)
    -117.424     -60.000      57.424      15.000       3.828    A|184:CB=CG=CD=NE (ARG)
      13.897      90.000      76.103      20.000       3.805    A|139:CA=CB=CG=CD1 (TYR)
      14.482      90.000      75.518      20.000       3.776    B|139:CA=CB=CG=CD1 (TYR)
    -125.256    -180.000     -54.744      15.000      -3.650    A|106:CA=CB=CG=CD (LYS)
     125.740     180.000      54.260      15.000       3.617    A|111:CA=CB=CG=CD2 (LEU)
     114.024      60.000     -54.024      15.000      -3.602    B|220:CA=CB=CG=SD (MET)
    -126.498    -180.000     -53.502      15.000      -3.567    B|287:N=CA=CB=SG (CYS)
     127.068     180.000      52.932      15.000       3.529    B|289:CA=CB=CG=CD2 (LEU)
     127.191     180.000      52.809      15.000       3.521    A|289:CA=CB=CG=CD2 (LEU)
    -112.687     -60.000      52.687      15.000       3.512    A|93:CA=CB=CG=CD2 (LEU)
     112.518      60.000     -52.518      15.000      -3.501    B|217:N=CA=CB=CG (GLU)
    -127.636    -180.000     -52.364      15.000      -3.491    A|287:N=CA=CB=SG (CYS)
     127.800     180.000      52.200      15.000       3.480    A|204:N=CA=CB=CG2 (ILE)
     127.869     180.000      52.131      15.000       3.475    B|111:CA=CB=CG=CD2 (LEU)
       8.146      60.000      51.854      15.000       3.457    B|230:CG=CD=CE=NZ (LYS)
    -159.121     -90.000      69.121      20.000       3.456    A|186:CA=CB=CG=ND1 (HIS)
    -111.670     -60.000      51.670      15.000       3.445    B|31:N=CA=CB=CG (LEU)
    -128.383    -180.000     -51.617      15.000      -3.441    A|223:N=CA=CB=CG (MET)
     128.738     180.000      51.262      15.000       3.417    B|94:CA=CB=CG=CD (GLU)
    -128.868    -180.000     -51.132      15.000      -3.409    B|182:CA=CB=CG=CD2 (LEU)
    -128.946    -180.000     -51.054      15.000      -3.404    A|289:N=CA=CB=CG (LEU)
    -110.797     -60.000      50.797      15.000       3.386    B|9:N=CA=CB=CG (ARG)
    -129.358    -180.000     -50.642      15.000      -3.376    B|289:N=CA=CB=CG (LEU)
    -129.358    -180.000     -50.642      15.000      -3.376    A|182:CA=CB=CG=CD2 (LEU)
    -110.358     -60.000      50.358      15.000       3.357    A|220:N=CA=CB=CG (MET)
    -129.804    -180.000     -50.196      15.000      -3.346    B|9:CB=CG=CD=NE (ARG)
     129.808     180.000      50.192      15.000       3.346    B|217:CA=CB=CG=CD (GLU)
     -10.036     -60.000     -49.964      15.000      -3.331    B|31:CA=CB=CG=CD2 (LEU)
     109.704      60.000     -49.704      15.000      -3.314    B|122:CG=CD=CE=NZ (LYS)
    -109.473     -60.000      49.473      15.000       3.298    B|12:N=CA=CB=CG (LEU)
    -130.533    -180.000     -49.467      15.000      -3.298    A|60:N=CA=CB=CG (MET)
    -130.723    -180.000     -49.277      15.000      -3.285    B|242:N=CA=CB=CG2 (THR)
    -130.779    -180.000     -49.221      15.000      -3.281    B|58:CA=CB=CG=CD2 (LEU)
     109.193      60.000     -49.193      15.000      -3.280    B|234:CG=CD=CE=NZ (LYS)
    -109.032     -60.000      49.032      15.000       3.269    B|209:N=CA=CB=CG (GLU)
    -108.782     -60.000      48.782      15.000       3.252    A|206:CB=CG=CD=CE (LYS)
    -131.389    -180.000     -48.611      15.000      -3.241    B|275:CA=CB=CG=CD (ARG)
    -108.570     -60.000      48.570      15.000       3.238    A|209:N=CA=CB=CG (GLU)
     108.425      60.000     -48.425      15.000      -3.228    B|209:CA=CB=CG=CD (GLU)
    -131.592    -180.000     -48.408      15.000      -3.227    B|60:N=CA=CB=CG (MET)
     107.915      60.000     -47.915      15.000      -3.194    A|223:CB=CG=SD=CE (MET)
    -132.116    -180.000     -47.884      15.000      -3.192    A|275:CA=CB=CG=CD (ARG)
    -107.721     -60.000      47.721      15.000       3.181    B|206:CB=CG=CD=CE (LYS)
     107.529      60.000     -47.529      15.000      -3.169    A|209:CA=CB=CG=CD (GLU)
    -107.083     -60.000      47.083      15.000       3.139    B|181:CA=CB=CG=CD (GLU)
    -107.069     -60.000      47.069      15.000       3.138    B|41:CA=CB=CG=CD2 (LEU)
     132.932     180.000      47.068      15.000       3.138    A|94:CA=CB=CG=CD (GLU)
      13.283      60.000      46.717      15.000       3.114    A|230:CB=CG=CD=CE (LYS)
     133.642     180.000      46.358      15.000       3.091    A|234:N=CA=CB=CG (LYS)
      13.746      60.000      46.254      15.000       3.084    B|215:N=CA=CB=CG (LEU)
     106.178      60.000     -46.178      15.000      -3.079    A|147:CA=CB=CG=CD (LYS)
    -133.926    -180.000     -46.074      15.000      -3.072    A|184:N=CA=CB=CG (ARG)
    -134.004    -180.000     -45.996      15.000      -3.066    A|234:CA=CB=CG=CD (LYS)
    -105.979     -60.000      45.979      15.000       3.065    A|41:CA=CB=CG=CD2 (LEU)
    -134.239    -180.000     -45.761      15.000      -3.051    A|12:N=CA=CB=CG (LEU)
     134.294     180.000      45.706      15.000       3.047    A|89:CA=CB=CG=CD (GLU)
    -105.640     -60.000      45.640      15.000       3.043    B|181:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.128       0.020       6.424    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.092       0.020       4.623    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.092       0.020       4.607    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.082       0.020       4.090    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.073       0.020       3.660    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.066       0.020       3.302    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.066       0.020       3.284    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.061       0.020       3.055    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
       1.750       3.520       1.770       0.200       8.852    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.035       3.440       1.405       0.200       7.025    A|90:O=CG (PRO)
       2.069       3.440       1.371       0.200       6.853    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.337       3.670       1.333       0.200       6.664    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.203       3.520       1.317       0.200       6.584    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.214       3.370       1.156       0.200       5.782    A|90:C=CG (PRO)
       2.522       3.670       1.148       0.200       5.741    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.935       3.040       1.105       0.200       5.525    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)
       1.990       3.040       1.050       0.200       5.251    B|219:O(THR)=B|222:O(PHE)
       2.566       3.570       1.004       0.200       5.021    B|18:CA(VAL)=B|19:CD(PRO)
       2.856       3.840       0.984       0.200       4.922    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.501       3.470       0.969       0.200       4.843    B|218:O(GLU)=B|219:CB(THR)
       2.574       3.540       0.966       0.200       4.828    A|204:CG2(ILE)=A|205:N(GLN)
       2.906       3.860       0.954       0.200       4.770    A|201:CG(LYS)=A|220:CE(MET)
       2.505       3.440       0.935       0.200       4.675    B|222:O(PHE)=B|223:CB(MET)
       2.506       3.440       0.934       0.200       4.672    A|214:O(SER)=A|216:CD(PRO)
       2.258       3.190       0.932       0.200       4.659    A|186:O(HIS)=A|187:CD(PRO)
       2.744       3.670       0.926       0.200       4.630    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.597       3.520       0.923       0.200       4.615    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.920       3.840       0.920       0.200       4.600    B|19:CG(PRO)=B|170:CA(GLY)
       2.135       3.040       0.905       0.200       4.524    A|86:O(ASP)=A|87:O(PRO)
       2.937       3.840       0.903       0.200       4.517    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.394       3.270       0.876       0.200       4.382    A|86:O(ASP)=A|87:C(PRO)
       2.669       3.520       0.851       0.200       4.255    A|187:CD(PRO)=A|188:N(VAL)
       2.674       3.520       0.846       0.200       4.231    B|184:CG=NH1 (ARG)
       3.038       3.880       0.842       0.200       4.208    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.699       3.540       0.841       0.200       4.203    B|204:CG2(ILE)=B|205:N(GLN)
       3.019       3.840       0.821       0.200       4.103    B|86:CB(ASP)=B|90:CD(PRO)
       2.224       3.040       0.816       0.200       4.080    B|185:O(THR)=B|186:O(HIS)
       3.050       3.860       0.810       0.200       4.049    A|187:CD(PRO)=A|188:CG2(VAL)
       2.022       2.820       0.798       0.200       3.992    A|87:O(PRO)=A|89:N(GLU)
       2.473       3.270       0.797       0.200       3.986    A|185:C(THR)=A|186:O(HIS)
       2.574       3.370       0.796       0.200       3.982    A|90:C=CD (PRO)
       2.648       3.440       0.792       0.200       3.962    A|93:O(LEU)=A|94:CB(GLU)
       2.254       3.040       0.786       0.200       3.928    A|216:O(PRO)=A|217:O(GLU)
       2.261       3.040       0.779       0.200       3.896    A|85:O(ASN)=A|86:OD1(ASP)
       3.067       3.840       0.773       0.200       3.866    B|89:CG(GLU)=B|90:CD(PRO)
       2.817       3.570       0.753       0.200       3.764    A|37:CA(ARG)=A|38:CD(PRO)
       2.768       3.520       0.752       0.200       3.762    A|9:N(ARG)=A|10:CD(PRO)
       2.838       3.590       0.752       0.200       3.760    A|215:CA=CD2 (LEU)
       3.109       3.860       0.751       0.200       3.753    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       1.995       2.740       0.745       0.200       3.727    B|14:OH(TYR)=B|166:OE2(GLU)
       1.996       2.740       0.744       0.200       3.720    A|14:OH(TYR)=A|166:OE2(GLU)
       2.857       3.600       0.743       0.200       3.715    A|89:CA(GLU)=A|90:CA(PRO)
       2.528       3.270       0.742       0.200       3.708    B|214:O(SER)=B|215:C(LEU)
       2.854       3.590       0.736       0.200       3.678    B|111:CA=CD1 (LEU)
       2.305       3.040       0.735       0.200       3.673    B|92:O(GLY)=B|93:O(LEU)
       2.856       3.590       0.734       0.200       3.668    A|111:CA=CD1 (LEU)
       2.737       3.470       0.733       0.200       3.663    A|87:O(PRO)=A|89:CA(GLU)
       2.813       3.540       0.727       0.200       3.636    B|122:CB=CE (LYS)
       3.135       3.860       0.725       0.200       3.623    A|215:CD2(LEU)=A|220:CG(MET)
       2.545       3.270       0.725       0.200       3.623    A|85:O(ASN)=A|86:CG(ASP)
       2.716       3.440       0.724       0.200       3.621    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.652       3.370       0.718       0.200       3.590    A|187:C=CD (PRO)
       2.553       3.270       0.717       0.200       3.587    B|93:O(LEU)=B|94:C(GLU)
       2.804       3.520       0.716       0.200       3.582    B|9:N(ARG)=B|10:CD(PRO)
       2.635       3.350       0.715       0.200       3.575    A|87:C(PRO)=A|89:N(GLU)
       3.127       3.840       0.713       0.200       3.567    A|10:CD(PRO)=A|11:CD(PRO)
       2.332       3.040       0.708       0.200       3.538    B|203:O(GLU)=B|204:O(ILE)
       2.334       3.040       0.706       0.200       3.532    A|242:O(THR)=A|243:O(VAL)
       2.757       3.460       0.703       0.200       3.515    A|57:O=CG2 (ILE)
       2.653       3.350       0.697       0.200       3.484    A|85:CG(ASN)=A|86:N(ASP)
       2.575       3.270       0.695       0.200       3.474    A|217:O(GLU)=A|218:C(GLU)
       2.897       3.590       0.693       0.200       3.464    B|31:CA=CD2 (LEU)
       2.502       3.190       0.688       0.200       3.439    A|90:O=CB (PRO)
       3.161       3.840       0.679       0.200       3.395    B|86:CB(ASP)=B|90:CG(PRO)
       2.717       3.390       0.673       0.200       3.363    B|57:C=CG2 (ILE)
       2.551       3.220       0.669       0.200       3.345    A|86:CA=OD1 (ASP)
       2.906       3.570       0.664       0.200       3.322    A|86:CA(ASP)=A|87:CD(PRO)
       2.906       3.570       0.664       0.200       3.319    A|18:CA(VAL)=A|19:CD(PRO)
       2.861       3.520       0.659       0.200       3.294    B|146:CG(GLU)=B|149:ND1(HIS)
       2.934       3.590       0.656       0.200       3.282    A|289:CA=CD1 (LEU)
       2.785       3.440       0.655       0.200       3.273    B|155:O(TRP)=B|156:CB(ASP)
       3.232       3.880       0.648       0.200       3.240    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.393       3.040       0.647       0.200       3.234    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.401       3.040       0.639       0.200       3.197    A|203:O(GLU)=A|204:O(ILE)
       2.631       3.270       0.639       0.200       3.193    A|90:O(PRO)=A|91:C(SER)
       2.632       3.270       0.638       0.200       3.190    A|185:O(THR)=A|186:C(HIS)
       2.933       3.570       0.637       0.200       3.185    B|37:CA(ARG)=B|38:CD(PRO)
       2.285       2.920       0.635       0.200       3.177    B|218:N=O (GLU)
       2.955       3.590       0.635       0.200       3.176    B|289:CA=CD1 (LEU)
       2.740       3.370       0.630       0.200       3.152    A|89:C=CG (GLU)
       2.921       3.550       0.629       0.200       3.144    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       3.235       3.860       0.625       0.200       3.126    A|34:CB(PHE)=A|93:CD1(LEU)
       2.968       3.590       0.622       0.200       3.112    B|12:CA=CD2 (LEU)
       2.968       3.590       0.622       0.200       3.111    B|104:CA=CD1 (LEU)
       2.680       3.300       0.620       0.200       3.098    A|242:CB(THR)=A|243:N(VAL)
       3.221       3.840       0.619       0.200       3.097    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       3.221       3.840       0.619       0.200       3.094    A|10:CG(PRO)=A|11:CD(PRO)
       2.752       3.370       0.618       0.200       3.088    B|187:C=CD (PRO)
       2.724       3.340       0.616       0.200       3.081    B|222:O=CD2 (PHE)
       3.229       3.840       0.611       0.200       3.057    B|89:CG(GLU)=B|90:CG(PRO)
       2.851       3.460       0.609       0.200       3.047    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.962       3.570       0.608       0.200       3.042    A|100:CA(PRO)=A|101:CD(PRO)
       2.833       3.440       0.607       0.200       3.036    B|117:O(THR)=B|121:CB(GLN)
       2.834       3.440       0.606       0.200       3.031    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.935       3.540       0.605       0.200       3.024    A|230:CB=CE (LYS)
       2.437       3.040       0.603       0.200       3.017    A|241:O(THR)=A|242:O(THR)
       3.217       3.820       0.603       0.200       3.015    A|215:CD2(LEU)=A|220:SD(MET)
 

  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)
             6.26                B|178:O (GLU)        
             4.91                B|207:C (ILE)        
             4.86                B|178:CB (GLU)       
             4.74                B|207:CG1 (ILE)      
             4.61                A|183:CB (SER)       
             4.14                B|207:CD1 (ILE)      
             3.96                A|156:N (ASP)        
             3.95                B|156:N (ASP)        
             3.86                A|183:OG (SER)       
             3.78                B|207:CA (ILE)       
             3.50                B|207:O (ILE)        
             3.27                B|207:CG2 (ILE)      
             3.22                B|207:CB (ILE)       
             3.05                A|283:NZ (LYS)       
 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
            98.47                A|35:CG (GLN)        
            98.47                B|35:CG (GLN)        
            94.72                B|154:CG2 (THR)      
            94.72                A|154:CG2 (THR)      
            90.88                B|177:NE2 (GLN)      
            90.88                A|177:NE2 (GLN)      
            89.33                B|177:OE1 (GLN)      
            89.33                A|177:OE1 (GLN)      
            89.28                B|35:OE1 (GLN)       
            89.28                A|35:OE1 (GLN)       
            88.98                B|234:CG (LYS)       
            88.98                A|234:CG (LYS)       
            88.02                B|104:CD2 (LEU)      
            88.02                A|104:CD2 (LEU)      
            87.64                B|22:CG (LYS)        
            87.64                A|22:CG (LYS)        
            87.27                A|154:OG1 (THR)      
            87.27                B|154:OG1 (THR)      
            86.82                A|104:CD1 (LEU)      
            86.82                B|104:CD1 (LEU)      
            85.78                B|260:CG (MET)       
            85.78                A|260:CG (MET)       
            83.47                B|26:OE2 (GLU)       
            83.47                A|26:OE2 (GLU)       
            82.63                B|234:CD (LYS)       
            82.63                A|234:CD (LYS)       
            80.94                B|22:CE (LYS)        
            80.94                A|22:CE (LYS)        
            80.77                B|181:OE1 (GLU)      
            80.77                A|181:OE1 (GLU)      
            77.79                A|260:CE (MET)       
            77.79                B|260:CE (MET)       
            77.42                A|181:CD (GLU)       
            77.42                B|181:CD (GLU)       
            77.21                B|26:OE1 (GLU)       
            77.21                A|26:OE1 (GLU)       
            71.52                B|35:NE2 (GLN)       
            71.52                A|35:NE2 (GLN)       
            71.26                A|7:O (THR)          
            70.94                B|178:OE2 (GLU)      
            70.63                B|234:NZ (LYS)       
            70.63                A|234:NZ (LYS)       
            69.90                A|63:OE1 (GLN)       
            69.90                B|63:OE1 (GLN)       
            66.63                B|178:CD (GLU)       
            64.44                B|234:CE (LYS)       
            64.44                A|234:CE (LYS)       
            64.00                A|183:O (SER)        
            63.35                B|178:OE1 (GLU)      
            61.72                B|63:NE2 (GLN)       
            61.72                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.598
        38.4     A|90:CG(PRO)        
        29.3     A|38:CB(PRO)        
        25.1     B|9:NH2(ARG)        
        20.3     A|187:CD(PRO)       
        19.0     A|90:C(PRO)         
        18.2     A|186:C(HIS)        
        17.7     A|90:O(PRO)         
        16.2     A|90:CB(PRO)        
        15.8     A|186:O(HIS)        
        15.7     A|187:N(PRO)        
        15.4     B|215:C(LEU)        
        15.2     A|87:O(PRO)         
        14.7     A|89:CG(GLU)        
        14.5     A|90:CD(PRO)        
        14.1     B|222:O(PHE)        
        13.6     B|90:CG(PRO)        
        13.1     A|89:CD(GLU)        
        12.8     A|187:CA(PRO)       
        12.7     A|90:CA(PRO)        
        12.7     A|89:OE2(GLU)       
        12.5     B|215:O(LEU)        
        12.0     A|217:O(GLU)        
        11.8     B|9:CG(ARG)         
        11.7     A|38:CG(PRO)        
        11.4     B|90:CB(PRO)        
        11.4     B|215:CA(LEU)       
        11.3     A|86:O(ASP)         
        11.1     A|86:CA(ASP)        
        10.8     B|9:CA(ARG)         
        10.7     A|86:N(ASP)         
        10.6     B|9:CZ(ARG)         
        10.5     B|218:O(GLU)        
        10.5     A|205:N(GLN)        
        10.5     B|90:CD(PRO)        
        10.3     A|10:CD(PRO)        
        10.1     B|89:CA(GLU)        
        10.1     A|186:CA(HIS)       
         9.9     B|93:O(LEU)         
         9.6     A|85:C(ASN)         
         9.6     A|215:CD2(LEU)      
         9.5     B|205:N(GLN)        
         9.5     A|87:C(PRO)         
         9.5     B|214:O(SER)        
         9.2     B|215:CB(LEU)       
         9.2     B|122:N(LYS)        
         9.1     B|9:CB(ARG)         
         9.0     B|9:CD(ARG)         
         9.0     B|186:C(HIS)        
         8.9     B|18:CA(VAL)        
         8.9     A|204:O(ILE)        
         8.8     B|186:CA(HIS)       
         8.6     A|187:C(PRO)        
         8.6     A|205:CA(GLN)       
         8.6     A|86:CG(ASP)        
         8.6     B|89:C(GLU)         
         8.5     A|86:OD1(ASP)       
         8.4     A|89:CA(GLU)        
         8.4     A|204:C(ILE)        
         8.2     B|122:CA(LYS)       
         8.2     A|204:CG2(ILE)      
         8.1     B|187:CA(PRO)       
         7.8     B|204:O(ILE)        
         7.8     B|204:C(ILE)        
         7.8     B|19:CD(PRO)        
         7.7     B|219:O(THR)        
         7.6     B|187:CD(PRO)       
         7.5     B|216:N(PRO)        
         7.4     A|242:O(THR)        
         7.3     B|218:N(GLU)        
         7.3     A|188:N(VAL)        
         7.2     A|89:N(GLU)         
         7.1     B|187:N(PRO)        
         7.1     B|243:CG1(VAL)      
         7.1     B|86:CB(ASP)        
         7.0     B|155:C(TRP)        
         7.0     A|242:C(THR)        
         6.9     A|185:C(THR)        
         6.9     B|219:CB(THR)       
         6.9     A|85:O(ASN)         
         6.8     A|11:CD(PRO)        
         6.8     A|216:O(PRO)        
         6.8     B|186:O(HIS)        
         6.8     B|86:CA(ASP)        
         6.7     A|215:CA(LEU)       
         6.7     B|10:CA(PRO)        
         6.7     B|185:O(THR)        
         6.6     B|90:CA(PRO)        
         6.6     A|216:C(PRO)        
         6.5     A|87:CB(PRO)        
         6.5     B|187:CG(PRO)       
         6.4     B|222:C(PHE)        
         6.4     A|10:CA(PRO)        
         6.4     A|91:N(SER)         
         6.3     B|223:CB(MET)       
         6.3     B|10:CD(PRO)        
         6.2     A|218:C(GLU)        
         6.2     B|185:C(THR)        
         6.2     B|121:C(GLN)        
         6.2     B|204:CA(ILE)       
         6.2     A|216:CD(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
