 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0138       0.704      4672.37       0.990
     ANGL bond angles (degs)        6406       2.000        1.60       0.999     12798.13       1.998
     TORS split-harmonic tors       1049       0.000       23.58       1.507         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.58                  3272.81       3.120
     TRIG.onal planes (angs)         110       2.000      0.0151       0.753       124.72       1.134
     PLAN general plane (angs)       666       5.000      0.0218       1.092      3972.73       5.965
     BCORrelations (angs*2)         4718      20.000       1.603       0.274      7060.82       1.497
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5283       4.000                             43010.20
     CHIRAL (gelly semiharmon)       584       5.000                                32.54
     SIM similarity restraint for NCS and/or TARGET                               8074.64
     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                           4.19 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         7 bond lengths. Worst is     8.4 sigs     1.91 Angs B|187:CB=CG (PRO)
 WARNING:        22 bond angles.  Worst is     9.3 sigs    98.63 degs B|90:CA=N=CD (PRO)
 WARNING:         1 planes.       Worst is     6.7 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        20 idealD contacts. Worst    11.6 sigs     1.12 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0138         1.600  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.914       1.495      -0.419       0.050      -8.384    B|187:CB=CG (PRO)
       1.372       1.229      -0.143       0.019      -7.519    B|89:C=O (GLU)
       1.472       1.338      -0.134       0.019      -7.068    B|89:C(GLU)=B|90:N(PRO)
       1.828       1.495      -0.333       0.050      -6.669    A|87:CB=CG (PRO)
       1.670       1.525      -0.145       0.026      -5.592    B|89:CA=C (GLU)
       1.438       1.533       0.095       0.018       5.261    A|90:CA=CB (PRO)
       1.751       1.495      -0.256       0.050      -5.120    B|90:CB=CG (PRO)
       1.344       1.502       0.158       0.033       4.793    A|38:CG=CD (PRO)
       1.402       1.515       0.113       0.025       4.517    B|9:CG=CD (ARG)
       1.633       1.525      -0.108       0.026      -4.162    B|215:CA=C (LEU)
       1.444       1.535       0.091       0.022       4.150    B|9:CA=CB (ARG)
       1.241       1.336       0.095       0.023       4.118    A|90:C(PRO)=A|91:N(SER)
       1.626       1.533      -0.093       0.023      -4.052    B|215:CA=CB (LEU)
       1.379       1.459       0.080       0.020       3.991    A|91:N=CA (SER)
       1.415       1.521       0.106       0.027       3.919    B|9:CB=CG (ARG)
       1.621       1.525      -0.096       0.026      -3.674    B|186:CA=C (HIS)
       1.279       1.326       0.047       0.013       3.647    B|9:NE=CZ (ARG)
       1.647       1.506      -0.141       0.039      -3.626    A|90:CB=CG (PRO)
       1.405       1.338      -0.067       0.019      -3.523    B|215:C(LEU)=B|216:N(PRO)
       1.614       1.543      -0.071       0.021      -3.372    A|188:CA=CB (VAL)
       1.619       1.544      -0.075       0.023      -3.255    B|204:CA=CB (ILE)
       1.589       1.524      -0.065       0.020      -3.239    B|90:CA=C (PRO)
       1.523       1.459      -0.064       0.020      -3.184    B|91:N=CA (SER)
       1.428       1.512       0.084       0.027       3.125    B|19:CG=CD (PRO)
       1.593       1.531      -0.062       0.020      -3.110    B|216:CA=CB (PRO)
       1.279       1.338       0.059       0.019       3.108    A|37:C(ARG)=A|38:N(PRO)
       1.606       1.525      -0.081       0.026      -3.100    A|7:CA=C (THR)
       1.604       1.502      -0.102       0.033      -3.086    A|87:CG=CD (PRO)
       1.408       1.460       0.052       0.017       3.076    B|9:CD=NE (ARG)
       1.406       1.336      -0.070       0.023      -3.061    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      98.626     111.700      13.074       1.400       9.339    B|90:CA=N=CD (PRO)
     142.386     121.700     -20.686       2.500      -8.275    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     125.079     110.200     -14.879       1.900      -7.831    B|215:CB=CA=C (LEU)
      94.495     103.300       8.805       1.200       7.337    B|187:N=CA=CB (PRO)
     105.113     120.600      15.487       2.200       7.040    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      92.999     111.000      18.001       2.700       6.667    B|218:N=CA=C (GLU)
     138.017     121.700     -16.317       2.500      -6.527    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.673     117.100     -17.573       2.800      -6.276    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     134.556     117.100     -17.456       2.800      -6.234    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     100.218     113.400      13.182       2.200       5.992    A|86:CA=CB=CG (ASP)
     100.369     113.400      13.031       2.200       5.923    B|9:CA=CB=CG (ARG)
      83.422     106.500      23.078       3.900       5.917    B|90:CB=CG=CD (PRO)
     140.219     127.000     -13.219       2.400      -5.508    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      97.354     111.600      14.246       2.600       5.479    B|9:CB=CG=CD (ARG)
      96.563     111.000      14.437       2.700       5.347    A|186:N=CA=C (HIS)
     110.964     121.100      10.136       1.900       5.335    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.047     110.600       9.553       1.800       5.307    B|94:N=CA=CB (GLU)
      96.944     111.000      14.056       2.700       5.206    B|222:N=CA=C (PHE)
     101.051     111.800      10.749       2.100       5.119    B|9:CG=CD=NE (ARG)
     134.485     121.700     -12.785       2.500      -5.114    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      97.255     111.000      13.745       2.700       5.091    B|185:N=CA=C (THR)
     131.298     117.100     -14.198       2.800      -5.071    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.981     117.100     -13.881       2.800      -4.958    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
      97.635     111.000      13.365       2.700       4.950    A|204:N=CA=C (ILE)
      97.749     111.000      13.251       2.700       4.908    B|204:N=CA=C (ILE)
     124.174     111.000     -13.174       2.700      -4.879    B|86:N=CA=C (ASP)
      97.857     111.000      13.143       2.700       4.868    A|242:N=CA=C (THR)
      99.594     112.100      12.506       2.600       4.810    A|216:N=CA=C (PRO)
     101.994     110.600       8.606       1.800       4.781    A|205:N=CA=CB (GLN)
      99.711     112.100      12.389       2.600       4.765    A|90:N=CA=C (PRO)
     130.145     121.100      -9.045       1.900      -4.761    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     105.522     113.600       8.078       1.700       4.752    B|186:CA=CB=CG (HIS)
     110.190     120.100       9.910       2.100       4.719    B|215:CA=C=O (LEU)
      95.062     104.000       8.938       1.900       4.704    A|90:CA=CB=CG (PRO)
     133.412     121.700     -11.712       2.500      -4.685    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.184     110.600       8.416       1.800       4.675    B|205:N=CA=CB (GLN)
     133.228     121.700     -11.528       2.500      -4.611    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     101.870     114.200      12.330       2.700       4.567    A|13:CB=CG=CD (GLU)
      98.729     111.000      12.271       2.700       4.545    B|155:N=CA=C (TRP)
     110.581     120.100       9.519       2.100       4.533    B|186:CA=C=O (HIS)
     126.097     119.300      -6.797       1.500      -4.531    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     133.007     121.700     -11.307       2.500      -4.523    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      98.824     111.000      12.176       2.700       4.510    A|86:N=CA=C (ASP)
     126.001     119.300      -6.701       1.500      -4.467    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     103.577     113.400       9.823       2.200       4.465    A|89:CA=CB=CG (GLU)
     102.348     111.700       9.352       2.100       4.453    B|90:CB=CA=C (PRO)
     101.518     110.400       8.882       2.000       4.441    B|208:N=CA=CB (LEU)
     122.976     111.000     -11.976       2.700      -4.436    B|122:N=CA=C (LYS)
     123.788     110.500     -13.288       3.000      -4.429    B|104:CD1=CG=CD2 (LEU)
     107.468     117.200       9.732       2.200       4.423    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     102.802     110.600       7.798       1.800       4.332    A|218:N=CA=CB (GLU)
     132.415     121.700     -10.715       2.500      -4.286    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     125.036     115.300      -9.736       2.300      -4.233    B|215:CA=CB=CG (LEU)
      99.771     111.000      11.229       2.700       4.159    A|37:N=CA=C (ARG)
     132.025     121.700     -10.325       2.500      -4.130    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
      98.881     103.800       4.919       1.200       4.099    A|90:CG=CD=N (PRO)
     105.741     117.100      11.359       2.800       4.057    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
      98.437     103.300       4.863       1.200       4.053    A|38:N=CA=CB (PRO)
     131.822     121.700     -10.122       2.500      -4.049    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     122.393     111.600     -10.793       2.700      -3.997    B|185:CB=CA=C (THR)
     121.957     111.600     -10.357       2.600      -3.983    B|22:CB=CG=CD (LYS)
     113.538     121.100       7.562       1.900       3.980    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.467     121.700      -9.767       2.500      -3.907    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.188     121.700      -9.488       2.500      -3.795    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.894     111.000      10.106       2.700       3.743    B|93:N=CA=C (LEU)
     125.373     117.200      -8.173       2.200      -3.715    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     130.977     121.700      -9.277       2.500      -3.711    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.974     111.000      -9.974       2.700      -3.694    A|147:N=CA=C (LYS)
     102.510     112.100       9.590       2.600       3.689    A|187:N=CA=C (PRO)
     120.876     111.000      -9.876       2.700      -3.658    B|147:N=CA=C (LYS)
     130.825     121.700      -9.125       2.500      -3.650    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     130.821     121.700      -9.121       2.500      -3.648    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     120.740     128.400       7.660       2.100       3.648    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      92.335     106.500      14.165       3.900       3.632    B|187:CB=CG=CD (PRO)
     130.779     121.700      -9.079       2.500      -3.631    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     130.772     121.700      -9.072       2.500      -3.629    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     104.168     110.600       6.432       1.800       3.574    B|121:N=CA=CB (GLN)
     101.476     111.000       9.524       2.700       3.528    B|37:N=CA=C (ARG)
     103.345     110.400       7.055       2.000       3.528    B|20:N=CA=CB (LEU)
     126.949     117.100      -9.849       2.800      -3.517    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     116.927     110.600      -6.327       1.800      -3.515    A|9:N=CA=CB (ARG)
     121.082     113.400      -7.682       2.200      -3.492    A|234:CA=CB=CG (LYS)
     130.411     121.700      -8.711       2.500      -3.484    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     121.023     113.400      -7.623       2.200      -3.465    B|120:CA=CB=CG (ASP)
     106.673     111.500       4.827       1.400       3.448    A|187:CA=N=CD (PRO)
     114.558     121.100       6.542       1.900       3.443    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     130.245     121.700      -8.545       2.500      -3.418    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     116.736     110.300      -6.436       1.900      -3.387    A|154:N=CA=CB (THR)
     103.577     112.000       8.423       2.500       3.369    A|187:CB=CA=C (PRO)
      98.203     103.200       4.997       1.500       3.331    A|87:CG=CD=N (PRO)
     130.008     121.700      -8.308       2.500      -3.323    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     103.780     110.400       6.620       2.000       3.310    A|13:CB=CA=C (GLU)
     129.930     121.700      -8.230       2.500      -3.292    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     120.642     113.400      -7.242       2.200      -3.292    B|89:CA=CB=CG (GLU)
     129.876     121.700      -8.176       2.500      -3.271    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     104.219     111.400       7.181       2.200       3.264    B|204:CG1=CB=CG2 (ILE)
     103.923     110.400       6.477       2.000       3.238    A|220:CB=CA=C (MET)
     118.693     120.300       1.607       0.500       3.214    B|9:NE=CZ=NH2 (ARG)
     120.438     112.100      -8.338       2.600      -3.207    B|87:N=CA=C (PRO)
     102.370     111.000       8.630       2.700       3.196    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.596      90.000      86.404      20.000       4.320    A|81:CA=CB=CG=CD1 (PHE)
       5.457      90.000      84.543      20.000       4.227    B|81:CA=CB=CG=CD1 (PHE)
    -120.126    -180.000     -59.874      15.000      -3.992    B|184:CB=CG=CD=NE (ARG)
    -120.360    -180.000     -59.640      15.000      -3.976    A|58:CA=CB=CG=CD2 (LEU)
      10.729      90.000      79.271      20.000       3.964    B|53:CA=CB=CG=CD1 (TRP)
    -120.904    -180.000     -59.096      15.000      -3.940    A|184:CB=CG=CD=NE (ARG)
    -121.217    -180.000     -58.783      15.000      -3.919    A|181:N=CA=CB=CG (GLU)
      11.899      90.000      78.101      20.000       3.905    A|53:CA=CB=CG=CD1 (TRP)
     121.480     180.000      58.520      15.000       3.901    B|154:N=CA=CB=CG2 (THR)
     121.870     180.000      58.130      15.000       3.875    B|260:CA=CB=CG=SD (MET)
     122.122     180.000      57.878      15.000       3.859    B|57:N=CA=CB=CG2 (ILE)
      14.224      90.000      75.776      20.000       3.789    A|139:CA=CB=CG=CD1 (TYR)
      14.818      90.000      75.182      20.000       3.759    B|139:CA=CB=CG=CD1 (TYR)
     115.467      60.000     -55.467      15.000      -3.698    B|217:N=CA=CB=CG (GLU)
    -125.105    -180.000     -54.895      15.000      -3.660    A|106:CA=CB=CG=CD (LYS)
       5.506      60.000      54.494      15.000       3.633    B|230:CG=CD=CE=NZ (LYS)
     125.679     180.000      54.321      15.000       3.621    B|217:CA=CB=CG=CD (GLU)
     113.891      60.000     -53.891      15.000      -3.593    A|223:CB=CG=SD=CE (MET)
     113.859      60.000     -53.859      15.000      -3.591    B|234:CG=CD=CE=NZ (LYS)
     126.449     180.000      53.551      15.000       3.570    B|94:CA=CB=CG=CD (GLU)
     113.330      60.000     -53.330      15.000      -3.555    B|122:CG=CD=CE=NZ (LYS)
     126.780     180.000      53.220      15.000       3.548    A|111:CA=CB=CG=CD2 (LEU)
    -126.938    -180.000     -53.062      15.000      -3.537    B|287:N=CA=CB=SG (CYS)
     127.190     180.000      52.810      15.000       3.521    A|204:N=CA=CB=CG2 (ILE)
    -160.392     -90.000      70.392      20.000       3.520    A|186:CA=CB=CG=ND1 (HIS)
      -7.224     -60.000     -52.776      15.000      -3.518    B|31:CA=CB=CG=CD2 (LEU)
    -127.619    -180.000     -52.381      15.000      -3.492    A|182:CA=CB=CG=CD2 (LEU)
    -112.247     -60.000      52.247      15.000       3.483    B|31:N=CA=CB=CG (LEU)
     128.052     180.000      51.948      15.000       3.463    A|289:CA=CB=CG=CD2 (LEU)
     128.486     180.000      51.514      15.000       3.434    B|111:CA=CB=CG=CD2 (LEU)
    -111.398     -60.000      51.398      15.000       3.427    A|93:CA=CB=CG=CD2 (LEU)
    -128.739    -180.000     -51.261      15.000      -3.417    B|182:CA=CB=CG=CD2 (LEU)
    -128.831    -180.000     -51.169      15.000      -3.411    A|287:N=CA=CB=SG (CYS)
    -110.778     -60.000      50.778      15.000       3.385    B|209:N=CA=CB=CG (GLU)
    -129.315    -180.000     -50.685      15.000      -3.379    A|289:N=CA=CB=CG (LEU)
     129.397     180.000      50.603      15.000       3.374    A|283:CG=CD=CE=NZ (LYS)
    -129.409    -180.000     -50.591      15.000      -3.373    B|289:N=CA=CB=CG (LEU)
     110.198      60.000     -50.198      15.000      -3.347    B|220:CA=CB=CG=SD (MET)
    -110.186     -60.000      50.186      15.000       3.346    A|209:N=CA=CB=CG (GLU)
    -129.918    -180.000     -50.082      15.000      -3.339    B|58:CA=CB=CG=CD2 (LEU)
     130.171     180.000      49.829      15.000       3.322    B|289:CA=CB=CG=CD2 (LEU)
     109.606      60.000     -49.606      15.000      -3.307    B|147:CA=CB=CG=CD (LYS)
    -130.620    -180.000     -49.380      15.000      -3.292    A|60:N=CA=CB=CG (MET)
    -130.857    -180.000     -49.143      15.000      -3.276    B|242:N=CA=CB=CG2 (THR)
    -131.162    -180.000     -48.838      15.000      -3.256    B|275:CA=CB=CG=CD (ARG)
     108.809      60.000     -48.809      15.000      -3.254    B|209:CA=CB=CG=CD (GLU)
    -108.775     -60.000      48.775      15.000       3.252    A|206:CB=CG=CD=CE (LYS)
    -108.733     -60.000      48.733      15.000       3.249    B|12:N=CA=CB=CG (LEU)
    -131.535    -180.000     -48.465      15.000      -3.231    A|184:N=CA=CB=CG (ARG)
    -131.723    -180.000     -48.277      15.000      -3.218    A|275:CA=CB=CG=CD (ARG)
     108.262      60.000     -48.262      15.000      -3.217    A|209:CA=CB=CG=CD (GLU)
    -108.246     -60.000      48.246      15.000       3.216    B|9:N=CA=CB=CG (ARG)
    -132.052    -180.000     -47.948      15.000      -3.197    B|60:N=CA=CB=CG (MET)
    -107.819     -60.000      47.819      15.000       3.188    A|220:N=CA=CB=CG (MET)
    -132.190    -180.000     -47.810      15.000      -3.187    A|12:N=CA=CB=CG (LEU)
    -132.262    -180.000     -47.738      15.000      -3.183    A|223:N=CA=CB=CG (MET)
    -107.558     -60.000      47.558      15.000       3.171    B|206:CB=CG=CD=CE (LYS)
    -132.752    -180.000     -47.248      15.000      -3.150    A|234:CA=CB=CG=CD (LYS)
     132.877     180.000      47.123      15.000       3.142    A|94:CA=CB=CG=CD (GLU)
    -107.068     -60.000      47.068      15.000       3.138    B|41:CA=CB=CG=CD2 (LEU)
    -106.669     -60.000      46.669      15.000       3.111    A|41:CA=CB=CG=CD2 (LEU)
    -106.596     -60.000      46.596      15.000       3.106    B|181:CA=CB=CG=CD (GLU)
     106.332      60.000     -46.332      15.000      -3.089    A|147:CA=CB=CG=CD (LYS)
    -106.315     -60.000      46.315      15.000       3.088    B|260:CB=CG=SD=CE (MET)
     134.134     180.000      45.866      15.000       3.058    A|234:N=CA=CB=CG (LYS)
    -105.490     -60.000      45.490      15.000       3.033    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
       0.072       0.020       3.596    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
       0.134       0.020       6.697    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.099       0.020       4.938    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.099       0.020       4.929    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.096       0.020       4.787    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.092       0.020       4.625    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.092       0.020       4.587    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.085       0.020       4.257    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.076       0.020       3.793    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.075       0.020       3.745    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.072       0.020       3.576    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.068       0.020       3.383    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.062       0.020       3.104    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.062       0.020       3.086    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.119       3.440       2.321       0.200      11.605    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.386       3.520       2.134       0.200      10.669    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.812       3.670       1.858       0.200       9.288    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.847       3.520       1.673       0.200       8.363    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.030       3.670       1.640       0.200       8.200    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.337       3.670       1.333       0.200       6.666    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.538       3.840       1.302       0.200       6.512    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.671       3.840       1.169       0.200       5.843    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.355       3.520       1.165       0.200       5.825    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.294       3.440       1.146       0.200       5.731    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.899       3.040       1.141       0.200       5.703    B|214:O(SER)=B|215:O(LEU)
       2.448       3.570       1.122       0.200       5.612    B|18:CA(VAL)=B|19:CD(PRO)
       2.323       3.440       1.117       0.200       5.587    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.926       3.040       1.114       0.200       5.571    B|219:O(THR)=B|222:O(PHE)
       2.767       3.880       1.113       0.200       5.566    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.359       3.440       1.081       0.200       5.405    A|90:O=CG (PRO)
       2.368       3.440       1.072       0.200       5.358    A|214:O(SER)=A|216:CD(PRO)
       2.486       3.540       1.054       0.200       5.270    A|204:CG2(ILE)=A|205:N(GLN)
       2.409       3.440       1.031       0.200       5.154    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.170       3.190       1.020       0.200       5.099    A|186:O(HIS)=A|187:CD(PRO)
       2.451       3.440       0.989       0.200       4.945    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.872       3.840       0.968       0.200       4.841    B|19:CG(PRO)=B|170:CA(GLY)
       2.893       3.860       0.967       0.200       4.833    A|201:CG(LYS)=A|220:CE(MET)
       2.503       3.440       0.937       0.200       4.685    B|222:O(PHE)=B|223:CB(MET)
       1.895       2.820       0.925       0.200       4.624    A|87:O(PRO)=A|89:N(GLU)
       2.750       3.670       0.920       0.200       4.599    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.622       3.540       0.918       0.200       4.588    B|204:CG2(ILE)=B|205:N(GLN)
       2.558       3.470       0.912       0.200       4.561    B|218:O(GLU)=B|219:CB(THR)
       2.764       3.670       0.906       0.200       4.531    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.474       3.370       0.896       0.200       4.480    A|90:C=CG (PRO)
       2.632       3.520       0.888       0.200       4.441    A|187:CD(PRO)=A|188:N(VAL)
       2.678       3.550       0.872       0.200       4.362    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.656       3.520       0.864       0.200       4.318    B|184:CG=NH1 (ARG)
       3.002       3.860       0.858       0.200       4.291    A|215:CD2(LEU)=A|220:CG(MET)
       2.183       3.040       0.857       0.200       4.284    B|203:O(GLU)=B|204:O(ILE)
       2.420       3.270       0.850       0.200       4.252    A|185:C(THR)=A|186:O(HIS)
       1.896       2.740       0.844       0.200       4.221    A|14:OH(TYR)=A|166:OE2(GLU)
       1.896       2.740       0.844       0.200       4.219    B|14:OH(TYR)=B|166:OE2(GLU)
       3.008       3.840       0.832       0.200       4.159    B|86:CB(ASP)=B|90:CD(PRO)
       2.211       3.040       0.829       0.200       4.146    A|86:O(ASP)=A|87:O(PRO)
       2.546       3.370       0.824       0.200       4.120    A|89:C=CG (GLU)
       3.027       3.840       0.813       0.200       4.064    A|10:CD(PRO)=A|11:CD(PRO)
       2.239       3.040       0.801       0.200       4.006    A|242:O(THR)=A|243:O(VAL)
       2.639       3.440       0.801       0.200       4.005    A|93:O(LEU)=A|94:CB(GLU)
       3.080       3.880       0.800       0.200       4.001    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.063       3.860       0.797       0.200       3.983    A|187:CD(PRO)=A|188:CG2(VAL)
       2.730       3.520       0.790       0.200       3.952    A|9:N(ARG)=A|10:CD(PRO)
       2.263       3.040       0.777       0.200       3.884    B|92:O(GLY)=B|93:O(LEU)
       2.264       3.040       0.776       0.200       3.878    A|216:O(PRO)=A|217:O(GLU)
       2.688       3.460       0.772       0.200       3.860    A|57:O=CG2 (ILE)
       2.271       3.040       0.769       0.200       3.846    A|203:O(GLU)=A|204:O(ILE)
       2.502       3.270       0.768       0.200       3.838    A|86:O(ASP)=A|87:C(PRO)
       2.602       3.370       0.768       0.200       3.838    A|90:C=CD (PRO)
       2.804       3.570       0.766       0.200       3.828    A|37:CA(ARG)=A|38:CD(PRO)
       2.275       3.040       0.765       0.200       3.825    A|241:O(THR)=A|242:O(THR)
       2.706       3.470       0.764       0.200       3.819    A|87:O(PRO)=A|89:CA(GLU)
       2.828       3.590       0.762       0.200       3.810    B|111:CA=CD1 (LEU)
       3.081       3.840       0.759       0.200       3.796    B|89:CG(GLU)=B|90:CG(PRO)
       2.282       3.040       0.758       0.200       3.791    A|85:O(ASN)=A|86:OD1(ASP)
       2.513       3.270       0.757       0.200       3.785    B|93:O(LEU)=B|94:C(GLU)
       2.284       3.040       0.756       0.200       3.782    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.285       3.040       0.755       0.200       3.774    B|185:O(THR)=B|186:O(HIS)
       2.687       3.440       0.753       0.200       3.766    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.520       3.270       0.750       0.200       3.752    A|85:O(ASN)=A|86:CG(ASP)
       2.841       3.590       0.749       0.200       3.747    A|111:CA=CD1 (LEU)
       2.699       3.440       0.741       0.200       3.704    B|17:O(GLY)=B|19:CD(PRO)
       3.090       3.820       0.730       0.200       3.652    A|215:CD2(LEU)=A|220:SD(MET)
       2.843       3.570       0.727       0.200       3.633    A|86:CA(ASP)=A|87:CD(PRO)
       2.544       3.270       0.726       0.200       3.632    A|185:O(THR)=A|186:C(HIS)
       2.864       3.590       0.726       0.200       3.631    B|31:CA=CD2 (LEU)
       2.494       3.220       0.726       0.200       3.630    A|86:CA=OD1 (ASP)
       2.815       3.540       0.725       0.200       3.626    B|122:CB=CE (LYS)
       2.800       3.520       0.720       0.200       3.598    B|146:CG(GLU)=B|149:ND1(HIS)
       2.653       3.370       0.717       0.200       3.584    A|187:C=CD (PRO)
       2.211       2.920       0.709       0.200       3.545    B|218:N=O (GLU)
       2.891       3.600       0.709       0.200       3.544    A|89:CA(GLU)=A|90:CA(PRO)
       2.643       3.350       0.707       0.200       3.537    A|87:C(PRO)=A|89:N(GLU)
       3.136       3.840       0.704       0.200       3.519    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.888       3.590       0.702       0.200       3.509    A|215:CA=CD2 (LEU)
       2.568       3.270       0.702       0.200       3.508    B|214:C(SER)=B|215:O(LEU)
       2.577       3.270       0.693       0.200       3.463    A|217:O(GLU)=A|218:C(GLU)
       2.828       3.520       0.692       0.200       3.459    A|217:CG(GLU)=A|218:N(GLU)
       2.831       3.520       0.689       0.200       3.446    B|9:N(ARG)=B|10:CD(PRO)
       3.158       3.840       0.682       0.200       3.409    A|10:CG(PRO)=A|11:CD(PRO)
       2.710       3.390       0.680       0.200       3.401    B|57:C=CG2 (ILE)
       2.761       3.440       0.679       0.200       3.395    B|7:O(THR)=B|11:CD(PRO)
       2.364       3.040       0.676       0.200       3.382    B|182:O(LEU)=B|185:O(THR)
       2.630       3.300       0.670       0.200       3.352    A|242:CB(THR)=A|243:N(VAL)
       2.671       3.340       0.669       0.200       3.344    B|222:O=CD2 (PHE)
       3.222       3.890       0.668       0.200       3.342    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.902       3.570       0.668       0.200       3.342    A|18:CA(VAL)=A|19:CD(PRO)
       2.685       3.350       0.665       0.200       3.327    A|85:CG(ASN)=A|86:N(ASP)
       2.929       3.590       0.661       0.200       3.303    B|289:CA=CD1 (LEU)
       2.782       3.440       0.658       0.200       3.288    B|117:O(THR)=B|121:CB(GLN)
       3.205       3.860       0.655       0.200       3.277    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.787       3.440       0.653       0.200       3.266    B|155:O(TRP)=B|156:CB(ASP)
       2.617       3.270       0.653       0.200       3.265    B|214:O(SER)=B|215:C(LEU)
       3.187       3.840       0.653       0.200       3.263    B|89:CG(GLU)=B|90:CD(PRO)
       2.718       3.370       0.652       0.200       3.259    B|187:C=CD (PRO)
       2.918       3.570       0.652       0.200       3.258    A|100:CA(PRO)=A|101:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            6 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)
             6.16                B|178:O (GLU)        
             5.06                B|178:CB (GLU)       
             4.94                B|207:CG1 (ILE)      
             4.88                B|207:C (ILE)        
             4.70                A|183:CB (SER)       
             4.59                B|99:OG1 (THR)       
             4.53                A|99:OG1 (THR)       
             3.86                B|207:CD1 (ILE)      
             3.84                B|156:N (ASP)        
             3.80                A|183:OG (SER)       
             3.79                A|156:N (ASP)        
             3.57                B|207:CA (ILE)       
             3.30                B|22:CD (LYS)        
             3.29                B|207:CG2 (ILE)      
             3.27                A|22:CD (LYS)        
             3.26                B|207:CB (ILE)       
 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
            98.80                A|35:CG (GLN)        
            98.80                B|35:CG (GLN)        
            94.61                B|154:CG2 (THR)      
            94.61                A|154:CG2 (THR)      
            91.10                A|177:NE2 (GLN)      
            91.10                B|177:NE2 (GLN)      
            89.50                B|177:OE1 (GLN)      
            89.50                A|177:OE1 (GLN)      
            89.16                A|154:OG1 (THR)      
            89.16                B|154:OG1 (THR)      
            89.00                A|35:OE1 (GLN)       
            89.00                B|35:OE1 (GLN)       
            88.61                B|104:CD2 (LEU)      
            88.61                A|104:CD2 (LEU)      
            88.53                A|234:CG (LYS)       
            88.53                B|234:CG (LYS)       
            87.13                A|104:CD1 (LEU)      
            87.13                B|104:CD1 (LEU)      
            86.77                B|22:CG (LYS)        
            86.77                A|22:CG (LYS)        
            85.65                A|260:CG (MET)       
            85.65                B|260:CG (MET)       
            85.19                B|26:OE2 (GLU)       
            85.19                A|26:OE2 (GLU)       
            82.49                B|234:CD (LYS)       
            82.49                A|234:CD (LYS)       
            81.72                B|181:OE1 (GLU)      
            81.72                A|181:OE1 (GLU)      
            80.23                A|22:CE (LYS)        
            80.23                B|22:CE (LYS)        
            79.70                B|181:CD (GLU)       
            79.70                A|181:CD (GLU)       
            77.93                B|260:CE (MET)       
            77.93                A|260:CE (MET)       
            77.10                B|26:OE1 (GLU)       
            77.10                A|26:OE1 (GLU)       
            74.17                A|63:OE1 (GLN)       
            74.17                B|63:OE1 (GLN)       
            73.85                A|7:O (THR)          
            72.55                B|234:NZ (LYS)       
            72.55                A|234:NZ (LYS)       
            71.87                B|35:NE2 (GLN)       
            71.87                A|35:NE2 (GLN)       
            70.46                B|178:OE2 (GLU)      
            68.65                B|283:NZ (LYS)       
            68.65                A|283:NZ (LYS)       
            66.08                B|178:CD (GLU)       
            65.96                B|207:O (ILE)        
            65.21                A|183:O (SER)        
            64.65                B|178:OE1 (GLU)      
            64.59                B|234:CE (LYS)       
            64.59                A|234:CE (LYS)       
            61.77                A|63:NE2 (GLN)       
            61.77                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.787
        65.7     A|90:CG(PRO)        
        43.1     A|38:CB(PRO)        
        39.5     B|9:NH2(ARG)        
        37.6     A|89:OE2(GLU)       
        29.3     A|89:CD(GLU)        
        29.2     A|90:CB(PRO)        
        24.8     A|90:CD(PRO)        
        23.7     A|187:CD(PRO)       
        23.5     A|89:CG(GLU)        
        19.7     A|186:C(HIS)        
        18.8     A|38:CG(PRO)        
        18.8     B|215:C(LEU)        
        18.1     B|9:CZ(ARG)         
        17.8     A|187:N(PRO)        
        17.0     A|186:O(HIS)        
        16.7     B|89:C(GLU)         
        16.4     B|90:CD(PRO)        
        15.8     A|90:C(PRO)         
        15.7     A|87:O(PRO)         
        15.7     B|215:CA(LEU)       
        15.3     B|222:O(PHE)        
        15.3     A|87:CG(PRO)        
        15.2     A|86:CA(ASP)        
        14.3     B|215:O(LEU)        
        14.2     B|186:CA(HIS)       
        13.4     B|90:N(PRO)         
        13.3     A|86:CG(ASP)        
        13.2     A|187:CA(PRO)       
        13.2     A|90:O(PRO)         
        13.0     B|187:N(PRO)        
        13.0     A|10:CD(PRO)        
        13.0     B|186:C(HIS)        
        12.8     B|19:CD(PRO)        
        12.7     A|90:CA(PRO)        
        12.5     B|187:CB(PRO)       
        12.2     A|86:N(ASP)         
        11.9     A|217:O(GLU)        
        11.6     B|90:CA(PRO)        
        11.6     A|205:N(GLN)        
        11.5     B|218:O(GLU)        
        11.5     A|86:OD1(ASP)       
        10.8     B|18:CA(VAL)        
        10.7     B|93:O(LEU)         
        10.5     A|215:CD2(LEU)      
        10.5     A|86:O(ASP)         
        10.4     B|215:CB(LEU)       
        10.3     B|205:N(GLN)        
         9.8     A|38:CA(PRO)        
         9.8     A|85:C(ASN)         
         9.8     A|204:O(ILE)        
         9.7     B|122:N(LYS)        
         9.7     A|89:CA(GLU)        
         9.6     A|242:O(THR)        
         9.6     B|216:N(PRO)        
         9.5     B|9:NH1(ARG)        
         9.4     B|9:CG(ARG)         
         9.3     A|186:CA(HIS)       
         9.3     B|187:CA(PRO)       
         9.3     A|205:CA(GLN)       
         9.3     B|90:CG(PRO)        
         9.2     A|87:CB(PRO)        
         9.2     A|204:CG2(ILE)      
         9.2     B|204:O(ILE)        
         9.1     A|187:C(PRO)        
         9.1     B|214:O(SER)        
         8.7     A|204:C(ILE)        
         8.7     B|9:CD(ARG)         
         8.7     B|122:CA(LYS)       
         8.7     B|218:N(GLU)        
         8.5     A|11:CD(PRO)        
         8.5     B|187:CG(PRO)       
         8.4     B|186:O(HIS)        
         8.3     B|204:C(ILE)        
         8.3     A|216:CD(PRO)       
         8.3     B|90:CB(PRO)        
         8.2     B|219:O(THR)        
         8.2     B|86:CA(ASP)        
         8.2     B|89:O(GLU)         
         8.2     A|89:N(GLU)         
         8.1     B|9:CA(ARG)         
         8.1     A|188:N(VAL)        
         8.0     B|187:CD(PRO)       
         7.9     A|185:C(THR)        
         7.8     A|87:C(PRO)         
         7.7     A|216:C(PRO)        
         7.7     B|9:CB(ARG)         
         7.6     B|89:CA(GLU)        
         7.6     A|89:OE1(GLU)       
         7.5     A|38:CD(PRO)        
         7.5     B|185:C(THR)        
         7.4     B|121:C(GLN)        
         7.4     A|85:O(ASN)         
         7.4     A|86:C(ASP)         
         7.4     B|218:CA(GLU)       
         7.3     B|243:CG1(VAL)      
         7.3     B|204:CA(ILE)       
         7.2     A|185:O(THR)        
         7.2     A|242:C(THR)        
         7.2     B|121:CA(GLN)       
         7.1     B|155:C(TRP)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
