 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0142       0.725      4953.44       1.050
     ANGL bond angles (degs)        6406       2.000        1.67       1.043     13949.20       2.178
     TORS split-harmonic tors       1049       0.000       23.69       1.514         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.69                  3286.79       3.133
     TRIG.onal planes (angs)         110       2.000      0.0160       0.798       140.15       1.274
     PLAN general plane (angs)       666       5.000      0.0227       1.133      4275.22       6.419
     BCORrelations (angs*2)         4718      20.000       1.658       0.283      7555.40       1.601
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5308       4.000                             46436.92
     CHIRAL (gelly semiharmon)       584       5.000                                38.62
     SIM similarity restraint for NCS and/or TARGET                               8411.32
     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                           4.57 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         6 bond lengths. Worst is     8.0 sigs     1.38 Angs B|89:C=O (GLU)
 WARNING:        29 bond angles.  Worst is    11.5 sigs    85.94 degs B|90:CG=CD=N (PRO)
 WARNING:         3 planes.       Worst is     6.3 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        23 idealD contacts. Worst    14.8 sigs     0.47 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0142         1.670  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.380       1.229      -0.151       0.019      -7.961    B|89:C=O (GLU)
       1.861       1.495      -0.366       0.050      -7.327    B|187:CB=CG (PRO)
       1.779       1.506      -0.273       0.039      -7.010    A|90:CB=CG (PRO)
       1.654       1.524      -0.130       0.020      -6.503    B|90:CA=C (PRO)
       1.456       1.338      -0.118       0.019      -6.190    B|89:C(GLU)=B|90:N(PRO)
       1.803       1.495      -0.308       0.050      -6.166    A|87:CB=CG (PRO)
       1.661       1.502      -0.159       0.033      -4.811    B|90:CG=CD (PRO)
       1.382       1.460       0.078       0.017       4.571    B|9:CD=NE (ARG)
       1.352       1.502       0.150       0.033       4.542    A|38:CG=CD (PRO)
       1.424       1.338      -0.086       0.019      -4.509    B|215:C(LEU)=B|216:N(PRO)
       1.437       1.336      -0.101       0.023      -4.411    B|214:C(SER)=B|215:N(LEU)
       1.638       1.525      -0.113       0.026      -4.334    B|86:CA=C (ASP)
       1.412       1.515       0.103       0.025       4.121    B|9:CG=CD (ARG)
       1.699       1.495      -0.204       0.050      -4.086    B|216:CB=CG (PRO)
       1.429       1.336      -0.093       0.023      -4.031    B|88:C(GLY)=B|89:N(GLU)
       1.427       1.336      -0.091       0.023      -3.948    A|185:C(THR)=A|186:N(HIS)
       1.623       1.533      -0.090       0.023      -3.928    B|215:CA=CB (LEU)
       1.246       1.336       0.090       0.023       3.927    A|90:C(PRO)=A|91:N(SER)
       1.275       1.326       0.051       0.013       3.899    B|9:CZ=NH2 (ARG)
       1.157       1.229       0.072       0.019       3.796    B|186:C=O (HIS)
       1.623       1.525      -0.098       0.026      -3.760    B|215:CA=C (LEU)
       1.398       1.486       0.088       0.025       3.538    A|283:CE=NZ (LYS)
       1.389       1.459       0.070       0.020       3.502    A|91:N=CA (SER)
       1.272       1.338       0.066       0.019       3.494    A|37:C(ARG)=A|38:N(PRO)
       1.616       1.543      -0.073       0.021      -3.474    A|188:CA=CB (VAL)
       1.404       1.338      -0.066       0.019      -3.462    B|86:C(ASP)=B|87:N(PRO)
       1.415       1.336      -0.079       0.023      -3.454    A|187:C(PRO)=A|188:N(VAL)
       1.262       1.500       0.238       0.069       3.453    B|204:CG1=CD1 (ILE)
       1.613       1.543      -0.070       0.021      -3.345    B|188:CA=CB (VAL)
       1.427       1.474       0.047       0.014       3.327    A|187:CD=N (PRO)
       1.435       1.521       0.086       0.027       3.182    B|9:CB=CG (ARG)
       1.607       1.525      -0.082       0.026      -3.172    B|89:CA=C (GLU)
       1.625       1.506      -0.119       0.039      -3.061    B|19:CB=CG (PRO)
       1.446       1.525       0.079       0.026       3.042    A|86:CA=C (ASP)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      85.944     103.200      17.256       1.500      11.504    B|90:CG=CD=N (PRO)
      99.724     111.700      11.976       1.400       8.554    B|90:CA=N=CD (PRO)
     142.942     121.700     -21.242       2.500      -8.497    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     126.235     110.200     -16.035       1.900      -8.439    B|215:CB=CA=C (LEU)
     140.642     117.100     -23.542       2.800      -8.408    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     102.925     120.100      17.175       2.100       8.179    B|215:CA=C=O (LEU)
     138.277     117.100     -21.177       2.800      -7.563    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     104.676     120.600      15.924       2.200       7.238    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      91.970     111.000      19.030       2.700       7.048    B|218:N=CA=C (GLU)
     137.793     121.700     -16.093       2.500      -6.437    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     102.744     113.600      10.856       1.700       6.386    B|186:CA=CB=CG (HIS)
     137.609     121.700     -15.909       2.500      -6.364    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      95.066     111.000      15.934       2.700       5.902    A|186:N=CA=C (HIS)
      83.587     106.500      22.913       3.900       5.875    B|90:CB=CG=CD (PRO)
     140.785     127.000     -13.785       2.400      -5.744    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     100.783     113.400      12.617       2.200       5.735    A|89:CA=CB=CG (GLU)
      95.660     111.000      15.340       2.700       5.682    A|204:N=CA=C (ILE)
      95.879     111.000      15.121       2.700       5.600    A|242:N=CA=C (THR)
     110.469     121.100      10.631       1.900       5.595    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
      96.021     111.000      14.979       2.700       5.548    B|204:N=CA=C (ILE)
      96.114     111.000      14.886       2.700       5.513    B|222:N=CA=C (PHE)
     100.303     111.700      11.397       2.100       5.427    B|90:CB=CA=C (PRO)
     108.836     120.100      11.264       2.100       5.364    B|186:CA=C=O (HIS)
     101.047     110.600       9.553       1.800       5.307    B|94:N=CA=CB (GLU)
     127.245     119.300      -7.945       1.500      -5.297    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
      98.428     112.100      13.672       2.600       5.258    A|216:N=CA=C (PRO)
     100.428     114.200      13.772       2.700       5.101    A|13:CB=CG=CD (GLU)
     102.324     113.400      11.076       2.200       5.035    A|86:CA=CB=CG (ASP)
     106.172     117.200      11.028       2.200       5.013    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     101.666     110.600       8.934       1.800       4.963    A|205:N=CA=CB (GLN)
     124.391     111.000     -13.391       2.700      -4.960    B|86:N=CA=C (ASP)
      97.687     111.000      13.313       2.700       4.931    B|185:N=CA=C (THR)
      97.418     103.300       5.882       1.200       4.901    A|87:N=CA=CB (PRO)
     130.621     117.100     -13.521       2.800      -4.829    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.993     110.600       8.607       1.800       4.782    A|218:N=CA=CB (GLU)
     119.891     110.400      -9.491       2.000      -4.746    B|89:CB=CA=C (GLU)
     110.143     120.100       9.957       2.100       4.741    B|86:CA=C=O (ASP)
     133.482     121.700     -11.782       2.500      -4.713    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     102.185     110.600       8.415       1.800       4.675    B|205:N=CA=CB (GLN)
      98.381     111.000      12.619       2.700       4.674    B|155:N=CA=C (TRP)
     133.380     121.700     -11.680       2.500      -4.672    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     103.134     113.400      10.266       2.200       4.666    B|9:CA=CB=CG (ARG)
     133.311     121.700     -11.611       2.500      -4.644    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     130.084     117.100     -12.984       2.800      -4.637    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     133.114     121.700     -11.414       2.500      -4.566    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      99.740     111.600      11.860       2.600       4.561    B|9:CB=CG=CD (ARG)
     101.291     110.400       9.109       2.000       4.554    B|208:N=CA=CB (LEU)
     126.076     119.300      -6.776       1.500      -4.517    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     123.144     111.000     -12.144       2.700      -4.498    B|122:N=CA=C (LYS)
     127.040     117.200      -9.840       2.200      -4.473    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     132.798     121.700     -11.098       2.500      -4.439    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     132.739     121.700     -11.039       2.500      -4.415    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     102.655     111.800       9.145       2.100       4.355    B|9:CG=CD=NE (ARG)
     123.281     110.500     -12.781       3.000      -4.260    B|104:CD1=CG=CD2 (LEU)
     101.940     110.400       8.460       2.000       4.230    B|20:N=CA=CB (LEU)
      98.246     103.300       5.054       1.200       4.211    B|90:N=CA=CB (PRO)
     122.374     120.300      -2.074       0.500      -4.149    A|72:NE=CZ=NH2 (ARG)
     101.340     112.100      10.760       2.600       4.139    A|90:N=CA=C (PRO)
     105.526     117.100      11.574       2.800       4.133    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
      99.898     111.000      11.102       2.700       4.112    B|93:N=CA=C (LEU)
      99.992     111.000      11.008       2.700       4.077    A|86:N=CA=C (ASP)
     100.039     111.000      10.961       2.700       4.060    A|37:N=CA=C (ARG)
     118.299     120.300       2.001       0.500       4.002    A|72:NE=CZ=NH1 (ARG)
     124.458     115.300      -9.158       2.300      -3.982    B|215:CA=CB=CG (LEU)
     111.772     120.100       8.328       2.100       3.966    A|86:CA=C=O (ASP)
     131.602     121.700      -9.902       2.500      -3.961    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     121.687     111.000     -10.687       2.700      -3.958    A|147:N=CA=C (LYS)
     121.602     111.000     -10.602       2.700      -3.927    B|147:N=CA=C (LYS)
     131.367     121.700      -9.667       2.500      -3.867    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     131.332     121.700      -9.632       2.500      -3.853    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     131.293     121.700      -9.593       2.500      -3.837    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     121.488     111.600      -9.888       2.600      -3.803    B|22:CB=CG=CD (LYS)
     131.169     121.700      -9.469       2.500      -3.787    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.147     121.700      -9.447       2.500      -3.779    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     128.278     121.100      -7.178       1.900      -3.778    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
      98.781     103.300       4.519       1.200       3.766    B|187:N=CA=CB (PRO)
     131.068     121.700      -9.368       2.500      -3.747    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.994     121.700      -9.294       2.500      -3.718    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
      98.843     103.300       4.457       1.200       3.714    A|38:N=CA=CB (PRO)
     121.558     111.600      -9.958       2.700      -3.688    B|185:CB=CA=C (THR)
     130.918     121.700      -9.218       2.500      -3.687    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     102.529     112.100       9.571       2.600       3.681    A|187:N=CA=C (PRO)
     121.466     113.400      -8.066       2.200      -3.666    A|234:CA=CB=CG (LYS)
     106.375     111.500       5.125       1.400       3.660    A|187:CA=N=CD (PRO)
     103.087     110.400       7.313       2.000       3.657    A|220:CB=CA=C (MET)
     117.921     111.000      -6.921       1.900      -3.643    B|204:CA=CB=CG1 (ILE)
     127.086     117.100      -9.986       2.800      -3.567    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     117.070     110.300      -6.770       1.900      -3.563    A|154:N=CA=CB (THR)
     103.600     111.400       7.800       2.200       3.545    B|204:CG1=CB=CG2 (ILE)
     101.488     111.000       9.512       2.700       3.523    B|215:N=CA=C (LEU)
     101.614     111.000       9.386       2.700       3.476    B|37:N=CA=C (ARG)
     112.845     120.100       7.255       2.100       3.455    B|218:CA=C=O (GLU)
     104.397     110.600       6.203       1.800       3.446    B|121:N=CA=CB (GLN)
      97.463     104.000       6.537       1.900       3.440    A|90:CA=CB=CG (PRO)
     103.545     110.400       6.855       2.000       3.428    A|13:CB=CA=C (GLU)
     130.220     121.700      -8.520       2.500      -3.408    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.058     121.700      -8.358       2.500      -3.343    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     120.742     113.400      -7.342       2.200      -3.337    B|120:CA=CB=CG (ASP)
     116.474     110.600      -5.874       1.800      -3.264    A|9:N=CA=CB (ARG)
     110.023     117.200       7.177       2.200       3.262    B|121:CA(GLN)=B|121:C(GLN)=B|122:N(LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.913      90.000      87.087      20.000       4.354    A|81:CA=CB=CG=CD1 (PHE)
       5.684      90.000      84.316      20.000       4.216    B|81:CA=CB=CG=CD1 (PHE)
    -120.071    -180.000     -59.929      15.000      -3.995    B|184:CB=CG=CD=NE (ARG)
     120.136     180.000      59.864      15.000       3.991    B|154:N=CA=CB=CG2 (THR)
      10.389      90.000      79.611      20.000       3.981    B|53:CA=CB=CG=CD1 (TRP)
    -119.640     -60.000      59.640      15.000       3.976    A|58:CA=CB=CG=CD2 (LEU)
     119.120      60.000     -59.120      15.000      -3.941    B|217:N=CA=CB=CG (GLU)
      11.399      90.000      78.601      20.000       3.930    A|53:CA=CB=CG=CD1 (TRP)
     122.018     180.000      57.982      15.000       3.865    B|260:CA=CB=CG=SD (MET)
     117.961      60.000     -57.961      15.000      -3.864    A|223:CB=CG=SD=CE (MET)
     122.159     180.000      57.841      15.000       3.856    B|57:N=CA=CB=CG2 (ILE)
    -122.282    -180.000     -57.718      15.000      -3.848    A|181:N=CA=CB=CG (GLU)
    -122.594    -180.000     -57.406      15.000      -3.827    A|184:CB=CG=CD=NE (ARG)
     117.130      60.000     -57.130      15.000      -3.809    B|234:CG=CD=CE=NZ (LYS)
     123.166     180.000      56.834      15.000       3.789    B|217:CA=CB=CG=CD (GLU)
      14.464      90.000      75.536      20.000       3.777    A|139:CA=CB=CG=CD1 (TYR)
      14.944      90.000      75.056      20.000       3.753    B|139:CA=CB=CG=CD1 (TYR)
       3.913      60.000      56.087      15.000       3.739    B|230:CG=CD=CE=NZ (LYS)
     115.980      60.000     -55.980      15.000      -3.732    B|122:CG=CD=CE=NZ (LYS)
     124.337     180.000      55.663      15.000       3.711    B|94:CA=CB=CG=CD (GLU)
      -4.667     -60.000     -55.333      15.000      -3.689    B|31:CA=CB=CG=CD2 (LEU)
     125.069     180.000      54.931      15.000       3.662    A|283:CG=CD=CE=NZ (LYS)
    -125.223    -180.000     -54.777      15.000      -3.652    A|106:CA=CB=CG=CD (LYS)
     113.646      60.000     -53.646      15.000      -3.576    B|147:CA=CB=CG=CD (LYS)
    -126.497    -180.000     -53.503      15.000      -3.567    A|182:CA=CB=CG=CD2 (LEU)
    -160.984     -90.000      70.984      20.000       3.549    A|186:CA=CB=CG=ND1 (HIS)
    -113.158     -60.000      53.158      15.000       3.544    B|31:N=CA=CB=CG (LEU)
     126.994     180.000      53.006      15.000       3.534    A|204:N=CA=CB=CG2 (ILE)
     127.545     180.000      52.455      15.000       3.497    A|111:CA=CB=CG=CD2 (LEU)
    -127.640    -180.000     -52.360      15.000      -3.491    B|287:N=CA=CB=SG (CYS)
    -111.867     -60.000      51.867      15.000       3.458    B|209:N=CA=CB=CG (GLU)
     128.316     180.000      51.684      15.000       3.446    B|111:CA=CB=CG=CD2 (LEU)
    -128.743    -180.000     -51.257      15.000      -3.417    B|182:CA=CB=CG=CD2 (LEU)
    -129.173    -180.000     -50.827      15.000      -3.388    B|58:CA=CB=CG=CD2 (LEU)
    -129.174    -180.000     -50.826      15.000      -3.388    A|287:N=CA=CB=SG (CYS)
    -129.245    -180.000     -50.755      15.000      -3.384    B|289:N=CA=CB=CG (LEU)
    -129.315    -180.000     -50.685      15.000      -3.379    A|184:N=CA=CB=CG (ARG)
     129.387     180.000      50.613      15.000       3.374    A|289:CA=CB=CG=CD2 (LEU)
    -110.605     -60.000      50.605      15.000       3.374    A|209:N=CA=CB=CG (GLU)
    -129.461    -180.000     -50.539      15.000      -3.369    A|289:N=CA=CB=CG (LEU)
    -110.079     -60.000      50.079      15.000       3.339    A|93:CA=CB=CG=CD2 (LEU)
     130.673     180.000      49.327      15.000       3.288    B|289:CA=CB=CG=CD2 (LEU)
    -130.673    -180.000     -49.327      15.000      -3.288    B|242:N=CA=CB=CG2 (THR)
    -130.832    -180.000     -49.168      15.000      -3.278    A|60:N=CA=CB=CG (MET)
     108.859      60.000     -48.859      15.000      -3.257    B|209:CA=CB=CG=CD (GLU)
    -131.180    -180.000     -48.820      15.000      -3.255    A|234:CA=CB=CG=CD (LYS)
    -108.806     -60.000      48.806      15.000       3.254    A|206:CB=CG=CD=CE (LYS)
    -131.196    -180.000     -48.804      15.000      -3.254    A|12:N=CA=CB=CG (LEU)
    -131.316    -180.000     -48.684      15.000      -3.246    A|275:CA=CB=CG=CD (ARG)
    -131.441    -180.000     -48.559      15.000      -3.237    B|275:CA=CB=CG=CD (ARG)
     108.433      60.000     -48.433      15.000      -3.229    A|209:CA=CB=CG=CD (GLU)
     108.313      60.000     -48.313      15.000      -3.221    B|220:CA=CB=CG=SD (MET)
    -108.070     -60.000      48.070      15.000       3.205    B|12:N=CA=CB=CG (LEU)
    -108.036     -60.000      48.036      15.000       3.202    B|260:CB=CG=SD=CE (MET)
    -132.136    -180.000     -47.864      15.000      -3.191    B|60:N=CA=CB=CG (MET)
    -107.675     -60.000      47.675      15.000       3.178    B|206:CB=CG=CD=CE (LYS)
    -107.404     -60.000      47.404      15.000       3.160    A|41:CA=CB=CG=CD2 (LEU)
     132.693     180.000      47.307      15.000       3.154    A|94:CA=CB=CG=CD (GLU)
    -106.952     -60.000      46.952      15.000       3.130    B|9:N=CA=CB=CG (ARG)
    -106.942     -60.000      46.942      15.000       3.129    B|41:CA=CB=CG=CD2 (LEU)
    -106.479     -60.000      46.479      15.000       3.099    B|181:CA=CB=CG=CD (GLU)
     105.959      60.000     -45.959      15.000      -3.064    A|147:CA=CB=CG=CD (LYS)
    -105.834     -60.000      45.834      15.000       3.056    A|220:N=CA=CB=CG (MET)
     134.489     180.000      45.511      15.000       3.034    A|234:N=CA=CB=CG (LYS)
    -134.795    -180.000     -45.205      15.000      -3.014    B|260:N=CA=CB=CG (MET)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.071       0.020       3.568    A|13:CD=CG=OE1=OE2 (GLU)
       0.067       0.020       3.344    A|86:CG=CB=OD1=OD2 (ASP)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.126       0.020       6.321    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.106       0.020       5.325    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.105       0.020       5.225    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.093       0.020       4.673    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.093       0.020       4.631    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.091       0.020       4.575    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.090       0.020       4.513    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.089       0.020       4.450    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.088       0.020       4.390    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.084       0.020       4.182    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.080       0.020       4.010    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.072       0.020       3.601    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.071       0.020       3.556    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.069       0.020       3.453    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.068       0.020       3.401    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.471       3.440       2.969       0.200      14.843    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.127       3.520       2.393       0.200      11.964    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.301       3.670       2.369       0.200      11.845    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.597       3.520       1.923       0.200       9.614    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.758       3.670       1.912       0.200       9.559    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.037       3.670       1.633       0.200       8.167    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.245       3.840       1.595       0.200       7.975    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.921       3.440       1.519       0.200       7.597    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.000       3.440       1.440       0.200       7.199    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.126       3.520       1.394       0.200       6.972    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.470       3.840       1.370       0.200       6.848    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.131       3.440       1.309       0.200       6.546    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.171       3.440       1.269       0.200       6.343    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.317       3.570       1.253       0.200       6.265    B|18:CA(VAL)=B|19:CD(PRO)
       2.441       3.670       1.229       0.200       6.147    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.494       3.670       1.176       0.200       5.881    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.886       3.040       1.154       0.200       5.771    B|219:O(THR)=B|222:O(PHE)
       2.291       3.440       1.149       0.200       5.743    A|214:O(SER)=A|216:CD(PRO)
       2.306       3.440       1.134       0.200       5.671    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.758       3.880       1.122       0.200       5.609    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.421       3.540       1.119       0.200       5.594    A|204:CG2(ILE)=A|205:N(GLN)
       1.938       3.040       1.102       0.200       5.510    B|214:O(SER)=B|215:O(LEU)
       2.471       3.550       1.079       0.200       5.397    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.562       3.540       0.978       0.200       4.890    B|204:CG2(ILE)=B|205:N(GLN)
       2.886       3.860       0.974       0.200       4.868    A|215:CD2(LEU)=A|220:CG(MET)
       2.892       3.860       0.968       0.200       4.842    A|201:CG(LYS)=A|220:CE(MET)
       2.081       3.040       0.959       0.200       4.797    B|203:O(GLU)=B|204:O(ILE)
       2.883       3.840       0.957       0.200       4.784    B|19:CG(PRO)=B|170:CA(GLY)
       1.871       2.820       0.949       0.200       4.744    A|87:O(PRO)=A|89:N(GLU)
       2.243       3.190       0.947       0.200       4.736    A|186:O(HIS)=A|187:CD(PRO)
       2.496       3.440       0.944       0.200       4.719    B|222:O(PHE)=B|223:CB(MET)
       2.584       3.520       0.936       0.200       4.678    A|187:CD(PRO)=A|188:N(VAL)
       2.340       3.270       0.930       0.200       4.652    A|185:C(THR)=A|186:O(HIS)
       1.821       2.740       0.919       0.200       4.594    B|14:OH(TYR)=B|166:OE2(GLU)
       1.822       2.740       0.918       0.200       4.588    A|14:OH(TYR)=A|166:OE2(GLU)
       2.463       3.370       0.907       0.200       4.536    A|89:C=CG (GLU)
       2.538       3.440       0.902       0.200       4.510    B|17:O(GLY)=B|19:CD(PRO)
       2.942       3.840       0.898       0.200       4.490    B|86:CB(ASP)=B|90:CD(PRO)
       1.922       2.820       0.898       0.200       4.489    B|13:OE2(GLU)=B|22:NZ(LYS)
       2.955       3.840       0.885       0.200       4.427    A|10:CD(PRO)=A|11:CD(PRO)
       2.585       3.470       0.885       0.200       4.424    B|218:O(GLU)=B|219:CB(THR)
       2.635       3.520       0.885       0.200       4.423    B|184:CG=NH1 (ARG)
       2.788       3.670       0.882       0.200       4.412    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.168       3.040       0.872       0.200       4.359    A|241:O(THR)=A|242:O(THR)
       2.176       3.040       0.864       0.200       4.322    A|203:O(GLU)=A|204:O(ILE)
       2.189       3.040       0.851       0.200       4.255    A|242:O(THR)=A|243:O(VAL)
       2.973       3.820       0.847       0.200       4.233    A|215:CD2(LEU)=A|220:SD(MET)
       2.598       3.440       0.842       0.200       4.212    A|90:O=CG (PRO)
       2.200       3.040       0.840       0.200       4.202    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.689       3.520       0.831       0.200       4.156    A|9:N(ARG)=A|10:CD(PRO)
       2.214       3.040       0.826       0.200       4.129    B|92:O(GLY)=B|93:O(LEU)
       2.637       3.460       0.823       0.200       4.114    A|57:O=CG2 (ILE)
       2.224       3.040       0.816       0.200       4.081    A|86:O(ASP)=A|87:O(PRO)
       2.705       3.520       0.815       0.200       4.075    A|217:CG(GLU)=A|218:N(GLU)
       3.051       3.860       0.809       0.200       4.045    A|187:CD(PRO)=A|188:CG2(VAL)
       2.638       3.440       0.802       0.200       4.009    B|7:O(THR)=B|11:CD(PRO)
       2.639       3.440       0.801       0.200       4.005    A|93:O(LEU)=A|94:CB(GLU)
       3.048       3.840       0.792       0.200       3.958    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.806       3.590       0.784       0.200       3.918    A|111:CA=CD1 (LEU)
       2.811       3.590       0.779       0.200       3.893    B|111:CA=CD1 (LEU)
       2.494       3.270       0.776       0.200       3.882    B|93:O(LEU)=B|94:C(GLU)
       2.266       3.040       0.774       0.200       3.871    A|216:O(PRO)=A|217:O(GLU)
       2.498       3.270       0.772       0.200       3.862    A|85:O(ASN)=A|86:CG(ASP)
       2.272       3.040       0.768       0.200       3.838    B|182:O(LEU)=B|185:O(THR)
       2.804       3.570       0.766       0.200       3.828    A|37:CA(ARG)=A|38:CD(PRO)
       2.457       3.220       0.763       0.200       3.817    A|86:CA=OD1 (ASP)
       2.761       3.520       0.759       0.200       3.797    B|146:CG(GLU)=B|149:ND1(HIS)
       3.121       3.880       0.759       0.200       3.795    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.765       3.520       0.755       0.200       3.775    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.167       2.920       0.753       0.200       3.766    B|218:N=O (GLU)
       2.717       3.470       0.753       0.200       3.763    A|87:O(PRO)=A|89:CA(GLU)
       2.518       3.270       0.752       0.200       3.760    B|214:C(SER)=B|215:O(LEU)
       2.688       3.440       0.752       0.200       3.759    A|13:OE1(GLU)=A|22:CD(LYS)
       3.144       3.890       0.746       0.200       3.732    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.525       3.270       0.745       0.200       3.726    A|185:O(THR)=A|186:C(HIS)
       2.849       3.590       0.741       0.200       3.703    B|31:CA=CD2 (LEU)
       3.103       3.840       0.737       0.200       3.687    A|10:CG(PRO)=A|11:CD(PRO)
       3.109       3.840       0.731       0.200       3.655    B|89:CG(GLU)=B|90:CG(PRO)
       2.642       3.370       0.728       0.200       3.639    A|187:C=CD (PRO)
       3.113       3.840       0.727       0.200       3.634    B|13:CG(GLU)=B|22:CD(LYS)
       2.318       3.040       0.722       0.200       3.609    A|85:O(ASN)=A|86:OD1(ASP)
       2.835       3.550       0.715       0.200       3.574    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.556       3.270       0.714       0.200       3.568    A|86:O(ASP)=A|87:C(PRO)
       2.589       3.300       0.711       0.200       3.556    A|242:CB(THR)=A|243:N(VAL)
       2.333       3.040       0.707       0.200       3.533    B|216:O(PRO)=B|218:O(GLU)
       2.635       3.340       0.705       0.200       3.524    B|222:O=CD2 (PHE)
       2.836       3.540       0.704       0.200       3.521    B|122:CB=CE (LYS)
       2.897       3.600       0.703       0.200       3.516    A|89:CA(GLU)=A|90:CA(PRO)
       2.820       3.520       0.700       0.200       3.500    B|9:N(ARG)=B|10:CD(PRO)
       2.744       3.440       0.696       0.200       3.482    B|117:O(THR)=B|121:CB(GLN)
       3.144       3.840       0.696       0.200       3.480    B|89:CG(GLU)=B|90:CD(PRO)
       2.746       3.440       0.694       0.200       3.472    B|207:O(ILE)=B|210:CB(PHE)
       2.976       3.670       0.694       0.200       3.468    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.658       3.350       0.692       0.200       3.462    A|87:C(PRO)=A|89:N(GLU)
       2.881       3.570       0.689       0.200       3.447    A|100:CA(PRO)=A|101:CD(PRO)
       2.703       3.390       0.687       0.200       3.437    B|57:C=CG2 (ILE)
       2.886       3.570       0.684       0.200       3.420    A|86:CA(ASP)=A|87:CD(PRO)
       2.779       3.460       0.681       0.200       3.407    B|57:O=CG2 (ILE)
       2.889       3.570       0.681       0.200       3.405    B|100:CA(PRO)=B|101:CD(PRO)
       2.690       3.370       0.680       0.200       3.402    A|90:C=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)
             6.05                B|178:O (GLU)        
             5.11                B|178:CB (GLU)       
             4.94                B|207:CG1 (ILE)      
             4.93                B|99:OG1 (THR)       
             4.90                B|207:C (ILE)        
             4.86                A|99:OG1 (THR)       
             4.65                A|183:CB (SER)       
             4.00                A|272:O (GLN)        
             4.00                B|272:O (GLN)        
             3.92                A|183:OG (SER)       
             3.78                B|156:N (ASP)        
             3.69                A|156:N (ASP)        
             3.67                B|207:CD1 (ILE)      
             3.55                B|207:CA (ILE)       
             3.25                B|207:CB (ILE)       
             3.23                B|207:CG2 (ILE)      
             3.20                B|22:CD (LYS)        
             3.18                A|183:CA (SER)       
             3.15                A|22:CD (LYS)        
             3.04                B|207:N (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
            98.88                A|35:CG (GLN)        
            98.88                B|35:CG (GLN)        
            94.64                B|154:CG2 (THR)      
            94.64                A|154:CG2 (THR)      
            91.16                A|177:NE2 (GLN)      
            91.16                B|177:NE2 (GLN)      
            90.63                B|154:OG1 (THR)      
            90.63                A|154:OG1 (THR)      
            89.53                B|177:OE1 (GLN)      
            89.53                A|177:OE1 (GLN)      
            88.80                B|104:CD2 (LEU)      
            88.80                A|104:CD2 (LEU)      
            88.71                A|35:OE1 (GLN)       
            88.71                B|35:OE1 (GLN)       
            88.06                B|234:CG (LYS)       
            88.06                A|234:CG (LYS)       
            87.05                B|104:CD1 (LEU)      
            87.05                A|104:CD1 (LEU)      
            86.82                B|26:OE2 (GLU)       
            86.82                A|26:OE2 (GLU)       
            86.38                A|22:CG (LYS)        
            86.38                B|22:CG (LYS)        
            85.85                A|260:CG (MET)       
            85.85                B|260:CG (MET)       
            82.53                B|234:CD (LYS)       
            82.53                A|234:CD (LYS)       
            81.72                B|181:OE1 (GLU)      
            81.72                A|181:OE1 (GLU)      
            80.57                B|22:CE (LYS)        
            80.57                A|22:CE (LYS)        
            79.91                A|181:CD (GLU)       
            79.91                B|181:CD (GLU)       
            78.26                A|260:CE (MET)       
            78.26                B|260:CE (MET)       
            77.16                B|26:OE1 (GLU)       
            77.16                A|26:OE1 (GLU)       
            76.35                A|63:OE1 (GLN)       
            76.35                B|63:OE1 (GLN)       
            75.56                B|283:NZ (LYS)       
            75.56                A|283:NZ (LYS)       
            75.00                A|7:O (THR)          
            73.16                B|234:NZ (LYS)       
            73.16                A|234:NZ (LYS)       
            72.21                B|35:NE2 (GLN)       
            72.21                A|35:NE2 (GLN)       
            70.01                B|178:OE2 (GLU)      
            69.20                B|207:O (ILE)        
            66.03                A|183:O (SER)        
            65.85                B|178:CD (GLU)       
            65.63                B|178:OE1 (GLU)      
            64.74                A|234:CE (LYS)       
            64.74                B|234:CE (LYS)       
            62.34                B|63:NE2 (GLN)       
            62.34                A|63:NE2 (GLN)       
            60.81                A|22:NZ (LYS)        
            60.81                B|22:NZ (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.975
        95.1     A|90:CG(PRO)        
        63.8     A|89:OE2(GLU)       
        55.8     A|38:CB(PRO)        
        52.4     B|9:NH2(ARG)        
        47.3     A|89:CD(GLU)        
        39.5     A|90:CB(PRO)        
        32.6     A|89:CG(GLU)        
        32.4     A|90:CD(PRO)        
        26.9     B|90:CD(PRO)        
        25.0     B|9:CZ(ARG)         
        24.2     A|38:CG(PRO)        
        23.8     A|187:CD(PRO)       
        22.8     B|215:C(LEU)        
        21.4     B|215:CA(LEU)       
        20.8     B|90:N(PRO)         
        19.5     A|186:C(HIS)        
        19.2     A|87:CG(PRO)        
        18.3     B|19:CD(PRO)        
        18.2     B|186:CA(HIS)       
        17.5     B|186:C(HIS)        
        17.4     A|186:O(HIS)        
        17.0     B|215:O(LEU)        
        16.8     A|86:CG(ASP)        
        16.3     A|187:N(PRO)        
        16.2     A|87:O(PRO)         
        16.2     B|89:C(GLU)         
        16.1     B|90:CG(PRO)        
        16.0     B|222:O(PHE)        
        15.1     A|10:CD(PRO)        
        14.7     B|90:CA(PRO)        
        14.3     A|86:CA(ASP)        
        14.2     B|18:CA(VAL)        
        14.0     A|86:OD1(ASP)       
        14.0     A|89:OE1(GLU)       
        13.9     B|187:N(PRO)        
        13.8     B|9:NH1(ARG)        
        13.7     A|90:C(PRO)         
        13.6     A|38:CA(PRO)        
        12.6     A|90:CA(PRO)        
        12.5     B|218:O(GLU)        
        12.4     A|86:N(ASP)         
        12.2     A|217:O(GLU)        
        12.2     A|205:N(GLN)        
        12.2     A|187:CA(PRO)       
        12.1     B|93:O(LEU)         
        11.6     B|186:O(HIS)        
        11.5     A|215:CD2(LEU)      
        11.3     A|242:O(THR)        
        11.1     A|90:O(PRO)         
        11.1     A|204:O(ILE)        
        10.9     A|86:O(ASP)         
        10.9     B|205:N(GLN)        
        10.7     B|204:O(ILE)        
        10.7     A|89:CA(GLU)        
        10.7     A|87:CB(PRO)        
        10.6     A|85:C(ASN)         
        10.6     A|86:C(ASP)         
        10.6     B|86:CA(ASP)        
        10.3     A|204:CG2(ILE)      
        10.2     A|216:CD(PRO)       
        10.2     B|122:N(LYS)        
        10.1     A|188:N(VAL)        
        10.1     B|90:C(PRO)         
        10.0     B|86:C(ASP)         
        10.0     B|215:CB(LEU)       
         9.9     B|216:N(PRO)        
         9.8     A|11:CD(PRO)        
         9.8     B|187:CD(PRO)       
         9.7     A|204:C(ILE)        
         9.6     A|205:CA(GLN)       
         9.4     B|122:CA(LYS)       
         9.4     B|204:C(ILE)        
         9.4     A|187:C(PRO)        
         9.4     A|186:CA(HIS)       
         9.0     B|218:N(GLU)        
         9.0     A|185:C(THR)        
         9.0     B|185:C(THR)        
         8.9     B|89:O(GLU)         
         8.7     A|89:N(GLU)         
         8.7     B|9:CD(ARG)         
         8.7     A|38:CD(PRO)        
         8.6     B|219:O(THR)        
         8.5     B|214:O(SER)        
         8.4     B|187:CA(PRO)       
         8.3     A|87:CA(PRO)        
         8.2     A|216:C(PRO)        
         8.2     A|242:C(THR)        
         8.1     B|121:C(GLN)        
         7.9     B|218:CA(GLU)       
         7.9     A|185:O(THR)        
         7.9     B|214:C(SER)        
         7.9     A|85:O(ASN)         
         7.9     A|89:CB(GLU)        
         7.9     B|121:CA(GLN)       
         7.7     B|187:CB(PRO)       
         7.6     A|10:CG(PRO)        
         7.6     A|214:O(SER)        
         7.5     B|155:C(TRP)        
         7.5     B|222:C(PHE)        
         7.5     A|216:O(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
