 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0121       0.615      3573.16       0.757
     ANGL bond angles (degs)        6406       2.000        1.49       0.929     11065.59       1.727
     TORS split-harmonic tors       1049       0.000       23.56       1.506         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.56                  3260.52       3.108
     TRIG.onal planes (angs)         110       2.000      0.0112       0.559        68.80       0.625
     PLAN general plane (angs)       666       5.000      0.0194       0.971      3141.87       4.718
     BCORrelations (angs*2)         4718      20.000       1.552       0.265      6613.71       1.402
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5249       4.000                             38419.37
     CHIRAL (gelly semiharmon)       584       5.000                                32.91
     SIM similarity restraint for NCS and/or TARGET                               7169.72
     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                           3.86 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         3 bond lengths. Worst is     6.1 sigs     1.74 Angs A|187:CB=CG (PRO)
 WARNING:        15 bond angles.  Worst is     7.3 sigs   140.05 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     5.9 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         8 idealD contacts. Worst     7.4 sigs     2.03 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0121         1.487  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.743       1.506      -0.237       0.039      -6.088    A|187:CB=CG (PRO)
       1.785       1.495      -0.290       0.050      -5.806    B|90:CB=CG (PRO)
       1.403       1.474       0.071       0.014       5.051    B|90:CD=N (PRO)
       1.403       1.515       0.112       0.025       4.465    B|9:CG=CD (ARG)
       1.437       1.535       0.098       0.022       4.462    B|9:CA=CB (ARG)
       1.635       1.525      -0.110       0.026      -4.216    B|215:CA=C (LEU)
       1.407       1.521       0.114       0.027       4.214    B|9:CB=CG (ARG)
       1.619       1.535      -0.084       0.022      -3.808    B|89:CA=CB (GLU)
       1.386       1.459       0.073       0.020       3.646    A|91:N=CA (SER)
       1.597       1.524      -0.073       0.020      -3.635    B|187:CA=C (PRO)
       1.419       1.336      -0.083       0.023      -3.596    A|185:C(THR)=A|186:N(HIS)
       1.438       1.525       0.087       0.026       3.339    A|89:CA=C (GLU)
       1.590       1.524      -0.066       0.020      -3.282    A|187:CA=C (PRO)
       1.596       1.512      -0.084       0.027      -3.128    A|90:CG=CD (PRO)
       1.611       1.521      -0.090       0.029      -3.087    B|215:CB=CG (LEU)
       1.602       1.502      -0.100       0.033      -3.025    B|90:CG=CD (PRO)
       1.409       1.460       0.051       0.017       3.001    B|9:CD=NE (ARG)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     140.054     121.700     -18.354       2.500      -7.341    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      98.420     113.400      14.980       2.200       6.809    B|9:CA=CB=CG (ARG)
      94.184     111.000      16.816       2.700       6.228    B|218:N=CA=C (GLU)
      94.357     111.000      16.643       2.700       6.164    A|186:N=CA=C (HIS)
      98.906     111.800      12.894       2.100       6.140    B|9:CG=CD=NE (ARG)
     136.837     121.700     -15.137       2.500      -6.055    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     133.572     117.100     -16.472       2.800      -5.883    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      95.370     111.000      15.630       2.700       5.789    B|185:N=CA=C (THR)
      97.803     112.000      14.197       2.500       5.679    A|90:CB=CA=C (PRO)
     140.173     127.000     -13.173       2.400      -5.489    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     125.172     111.000     -14.172       2.700      -5.249    B|122:N=CA=C (LYS)
     120.879     110.400     -10.479       2.000      -5.240    B|89:CB=CA=C (GLU)
     101.333     110.600       9.267       1.800       5.148    B|94:N=CA=CB (GLU)
     119.763     110.200      -9.563       1.900      -5.033    B|215:CB=CA=C (LEU)
      97.460     111.000      13.540       2.700       5.015    B|222:N=CA=C (PHE)
     134.081     121.700     -12.381       2.500      -4.952    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     124.347     111.000     -13.347       2.700      -4.943    B|86:N=CA=C (ASP)
     126.652     115.300     -11.352       2.300      -4.936    B|215:CA=CB=CG (LEU)
     130.839     117.100     -13.739       2.800      -4.907    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.579     112.100      12.521       2.600       4.816    A|90:N=CA=C (PRO)
     133.518     121.700     -11.818       2.500      -4.727    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     118.860     110.600      -8.260       1.800      -4.589    B|89:N=CA=CB (GLU)
     112.394     121.100       8.706       1.900       4.582    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.391     110.600       8.209       1.800       4.560    B|205:N=CA=CB (GLN)
     133.022     121.700     -11.322       2.500      -4.529    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     132.980     121.700     -11.280       2.500      -4.512    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     102.597     110.600       8.003       1.800       4.446    A|205:N=CA=CB (GLN)
      97.995     103.300       5.305       1.200       4.421    A|87:N=CA=CB (PRO)
      99.114     111.000      11.886       2.700       4.402    B|155:N=CA=C (TRP)
     112.777     121.100       8.323       1.900       4.381    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     100.815     112.100      11.285       2.600       4.340    A|216:N=CA=C (PRO)
     123.128     111.600     -11.528       2.700      -4.270    B|185:CB=CA=C (THR)
     113.172     121.100       7.928       1.900       4.173    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     125.556     119.300      -6.256       1.500      -4.171    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     122.925     110.500     -12.425       3.000      -4.142    B|104:CD1=CG=CD2 (LEU)
      98.064     102.600       4.536       1.100       4.124    A|187:N=CA=CB (PRO)
      97.067     103.200       6.133       1.500       4.088    B|187:CG=CD=N (PRO)
     131.869     121.700     -10.169       2.500      -4.068    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.810     121.700     -10.110       2.500      -4.044    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     102.612     111.500       8.888       2.200       4.040    B|188:N=CA=CB (VAL)
      96.365     104.000       7.635       1.900       4.018    A|90:CA=CB=CG (PRO)
     128.173     117.100     -11.073       2.800      -3.955    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     121.488     111.000     -10.488       2.700      -3.884    A|147:N=CA=C (LYS)
     131.393     121.700      -9.693       2.500      -3.877    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.223     121.700      -9.523       2.500      -3.809    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.201     121.700      -9.501       2.500      -3.800    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     100.803     111.000      10.197       2.700       3.777    A|242:N=CA=C (THR)
     131.139     121.700      -9.439       2.500      -3.776    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     121.057     111.000     -10.057       2.700      -3.725    B|147:N=CA=C (LYS)
     130.900     121.700      -9.200       2.500      -3.680    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.868     121.700      -9.168       2.500      -3.667    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     112.549     120.600       8.051       2.200       3.660    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     101.152     111.000       9.848       2.700       3.647    A|86:N=CA=C (ASP)
     130.743     121.700      -9.043       2.500      -3.617    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     103.168     110.400       7.232       2.000       3.616    A|13:CB=CA=C (GLU)
     101.296     111.000       9.704       2.700       3.594    A|37:N=CA=C (ARG)
     129.842     122.300      -7.542       2.100      -3.592    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     121.145     113.400      -7.745       2.200      -3.520    B|120:CA=CB=CG (ASP)
     116.921     110.600      -6.321       1.800      -3.512    A|9:N=CA=CB (ARG)
     101.524     111.000       9.476       2.700       3.510    B|204:N=CA=C (ILE)
     126.848     117.100      -9.748       2.800      -3.482    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     116.852     111.000      -5.852       1.700      -3.442    B|215:CB=CG=CD2 (LEU)
     130.303     121.700      -8.603       2.500      -3.441    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     104.909     114.200       9.291       2.700       3.441    A|13:CB=CG=CD (GLU)
     120.949     113.400      -7.549       2.200      -3.431    A|234:CA=CB=CG (LYS)
     116.756     110.300      -6.456       1.900      -3.398    A|154:N=CA=CB (THR)
     101.834     111.000       9.166       2.700       3.395    B|37:N=CA=C (ARG)
     104.543     110.600       6.057       1.800       3.365    A|218:N=CA=CB (GLU)
     113.072     120.100       7.028       2.100       3.347    B|215:CA=C=O (LEU)
     105.200     114.200       9.000       2.700       3.333    B|94:CB=CG=CD (GLU)
     109.913     117.200       7.287       2.200       3.312    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     120.532     111.600      -8.932       2.700      -3.308    B|7:CB=CA=C (THR)
     124.233     119.300      -4.933       1.500      -3.289    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     106.908     111.500       4.592       1.400       3.280    A|187:CA=N=CD (PRO)
     116.575     111.000      -5.575       1.700      -3.279    B|104:CB=CG=CD1 (LEU)
     129.876     121.700      -8.176       2.500      -3.270    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.913     110.400      -6.513       2.000      -3.257    B|146:CB=CA=C (GLU)
     129.832     121.700      -8.132       2.500      -3.253    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     103.905     110.400       6.495       2.000       3.247    A|220:CB=CA=C (MET)
      99.919     103.800       3.881       1.200       3.234    A|187:CG=CD=N (PRO)
     103.195     111.600       8.405       2.600       3.233    B|9:CB=CG=CD (ARG)
      99.445     103.300       3.855       1.200       3.213    A|38:N=CA=CB (PRO)
      99.452     103.300       3.848       1.200       3.207    B|187:N=CA=CB (PRO)
     126.031     117.100      -8.931       2.800      -3.189    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     126.017     117.100      -8.917       2.800      -3.184    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     129.586     121.700      -7.886       2.500      -3.154    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     102.514     111.000       8.486       2.700       3.143    A|204:N=CA=C (ILE)
     129.553     121.700      -7.853       2.500      -3.141    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     102.609     111.000       8.391       2.700       3.108    A|93:N=CA=C (LEU)
     129.403     121.700      -7.703       2.500      -3.081    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     104.258     110.400       6.142       2.000       3.071    B|208:N=CA=CB (LEU)
     105.098     110.600       5.502       1.800       3.057    B|121:N=CA=CB (GLN)
     119.181     111.000      -8.181       2.700      -3.030    B|9:N=CA=C (ARG)
     129.268     121.700      -7.568       2.500      -3.027    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     122.354     114.200      -8.154       2.700      -3.020    B|89:CB=CG=CD (GLU)
     117.110     111.400      -5.710       1.900      -3.005    B|176:CB=CA=C (VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.989      90.000      85.011      20.000       4.251    B|81:CA=CB=CG=CD1 (PHE)
       5.871      90.000      84.129      20.000       4.206    A|81:CA=CB=CG=CD1 (PHE)
    -119.965     -60.000      59.965      15.000       3.998    B|9:CB=CG=CD=NE (ARG)
     119.955      60.000     -59.955      15.000      -3.997    B|260:CA=CB=CG=SD (MET)
      10.102      90.000      79.898      20.000       3.995    B|53:CA=CB=CG=CD1 (TRP)
     120.131     180.000      59.869      15.000       3.991    B|154:N=CA=CB=CG2 (THR)
    -119.593     -60.000      59.593      15.000       3.973    B|184:CB=CG=CD=NE (ARG)
    -119.592     -60.000      59.592      15.000       3.973    A|181:N=CA=CB=CG (GLU)
      10.933      90.000      79.067      20.000       3.953    A|53:CA=CB=CG=CD1 (TRP)
    -121.982    -180.000     -58.018      15.000      -3.868    A|58:CA=CB=CG=CD2 (LEU)
     122.020     180.000      57.980      15.000       3.865    B|57:N=CA=CB=CG2 (ILE)
      13.735      90.000      76.265      20.000       3.813    A|139:CA=CB=CG=CD1 (TYR)
     116.845      60.000     -56.845      15.000      -3.790    B|220:CA=CB=CG=SD (MET)
      14.270      90.000      75.730      20.000       3.786    B|139:CA=CB=CG=CD1 (TYR)
    -116.051     -60.000      56.051      15.000       3.737    B|9:N=CA=CB=CG (ARG)
    -115.179     -60.000      55.179      15.000       3.679    A|184:CB=CG=CD=NE (ARG)
    -125.305    -180.000     -54.695      15.000      -3.646    A|106:CA=CB=CG=CD (LYS)
     125.464     180.000      54.536      15.000       3.636    B|289:CA=CB=CG=CD2 (LEU)
     125.779     180.000      54.221      15.000       3.615    A|289:CA=CB=CG=CD2 (LEU)
     125.815     180.000      54.185      15.000       3.612    A|111:CA=CB=CG=CD2 (LEU)
    -126.103    -180.000     -53.897      15.000      -3.593    B|287:N=CA=CB=SG (CYS)
    -126.445    -180.000     -53.555      15.000      -3.570    A|223:N=CA=CB=CG (MET)
    -126.839    -180.000     -53.161      15.000      -3.544    A|287:N=CA=CB=SG (CYS)
     113.159      60.000     -53.159      15.000      -3.544    B|217:N=CA=CB=CG (GLU)
    -112.964     -60.000      52.964      15.000       3.531    A|93:CA=CB=CG=CD2 (LEU)
     127.315     180.000      52.685      15.000       3.512    A|89:CA=CB=CG=CD (GLU)
     127.637     180.000      52.363      15.000       3.491    B|111:CA=CB=CG=CD2 (LEU)
    -111.988     -60.000      51.988      15.000       3.466    A|220:N=CA=CB=CG (MET)
     128.467     180.000      51.533      15.000       3.436    A|204:N=CA=CB=CG2 (ILE)
    -128.697    -180.000     -51.303      15.000      -3.420    A|289:N=CA=CB=CG (LEU)
    -111.164     -60.000      51.164      15.000       3.411    B|31:N=CA=CB=CG (LEU)
    -129.099    -180.000     -50.901      15.000      -3.393    B|289:N=CA=CB=CG (LEU)
    -157.686     -90.000      67.686      20.000       3.384    A|186:CA=CB=CG=ND1 (HIS)
    -129.539    -180.000     -50.461      15.000      -3.364    B|182:CA=CB=CG=CD2 (LEU)
    -129.570    -180.000     -50.430      15.000      -3.362    A|182:CA=CB=CG=CD2 (LEU)
    -109.703     -60.000      49.703      15.000       3.314    B|12:N=CA=CB=CG (LEU)
     130.492     180.000      49.508      15.000       3.301    B|94:CA=CB=CG=CD (GLU)
      10.525      60.000      49.475      15.000       3.298    B|230:CG=CD=CE=NZ (LYS)
    -130.542    -180.000     -49.458      15.000      -3.297    B|242:N=CA=CB=CG2 (THR)
    -130.746    -180.000     -49.254      15.000      -3.284    A|60:N=CA=CB=CG (MET)
     131.033     180.000      48.967      15.000       3.264    B|217:CA=CB=CG=CD (GLU)
    -108.941     -60.000      48.941      15.000       3.263    A|206:CB=CG=CD=CE (LYS)
    -131.334    -180.000     -48.666      15.000      -3.244    B|60:N=CA=CB=CG (MET)
    -131.746    -180.000     -48.254      15.000      -3.217    A|275:CA=CB=CG=CD (ARG)
    -131.811    -180.000     -48.189      15.000      -3.213    B|58:CA=CB=CG=CD2 (LEU)
    -108.096     -60.000      48.096      15.000       3.206    B|209:N=CA=CB=CG (GLU)
     -11.936     -60.000     -48.064      15.000      -3.204    B|31:CA=CB=CG=CD2 (LEU)
    -107.920     -60.000      47.920      15.000       3.195    B|206:CB=CG=CD=CE (LYS)
    -132.170    -180.000     -47.830      15.000      -3.189    B|275:CA=CB=CG=CD (ARG)
      12.329      60.000      47.671      15.000       3.178    A|230:CB=CG=CD=CE (LYS)
     132.343     180.000      47.657      15.000       3.177    A|94:CA=CB=CG=CD (GLU)
      12.461      60.000      47.539      15.000       3.169    B|215:N=CA=CB=CG (LEU)
     107.457      60.000     -47.457      15.000      -3.164    B|209:CA=CB=CG=CD (GLU)
    -107.436     -60.000      47.436      15.000       3.162    A|209:N=CA=CB=CG (GLU)
     107.284      60.000     -47.284      15.000      -3.152    B|122:CG=CD=CE=NZ (LYS)
    -106.921     -60.000      46.921      15.000       3.128    B|181:CA=CB=CG=CD (GLU)
    -106.661     -60.000      46.661      15.000       3.111    B|41:CA=CB=CG=CD2 (LEU)
     106.576      60.000     -46.576      15.000      -3.105    A|209:CA=CB=CG=CD (GLU)
     133.469     180.000      46.531      15.000       3.102    A|234:N=CA=CB=CG (LYS)
    -105.968     -60.000      45.968      15.000       3.065    A|41:CA=CB=CG=CD2 (LEU)
    -105.896     -60.000      45.896      15.000       3.060    B|181:N=CA=CB=CG (GLU)
     105.800      60.000     -45.800      15.000      -3.053    B|234:CG=CD=CE=NZ (LYS)
    -134.604    -180.000     -45.396      15.000      -3.026    A|234:CA=CB=CG=CD (LYS)
     105.153      60.000     -45.153      15.000      -3.010    A|147:CA=CB=CG=CD (LYS)
    -134.891    -180.000     -45.109      15.000      -3.007    A|184:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.118       0.020       5.879    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.084       0.020       4.175    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.083       0.020       4.155    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.076       0.020       3.801    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.032       3.520       1.488       0.200       7.438    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.957       3.440       1.483       0.200       7.414    A|90:O=CG (PRO)
       2.489       3.670       1.181       0.200       5.906    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.253       3.370       1.117       0.200       5.583    A|90:C=CG (PRO)
       2.441       3.520       1.079       0.200       5.395    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.811       3.880       1.069       0.200       5.346    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.011       3.040       1.029       0.200       5.143    B|214:O(SER)=B|215:O(LEU)
       2.037       3.040       1.003       0.200       5.015    B|219:O(THR)=B|222:O(PHE)
       2.489       3.470       0.981       0.200       4.903    B|218:O(GLU)=B|219:CB(THR)
       2.895       3.840       0.945       0.200       4.726    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.502       3.440       0.938       0.200       4.689    B|222:O(PHE)=B|223:CB(MET)
       2.934       3.860       0.926       0.200       4.629    A|201:CG(LYS)=A|220:CE(MET)
       2.646       3.570       0.924       0.200       4.618    B|18:CA(VAL)=B|19:CD(PRO)
       2.630       3.540       0.910       0.200       4.549    A|204:CG2(ILE)=A|205:N(GLN)
       2.391       3.270       0.879       0.200       4.394    A|86:O(ASP)=A|87:C(PRO)
       2.656       3.520       0.864       0.200       4.320    A|187:CD(PRO)=A|188:N(VAL)
       2.976       3.840       0.864       0.200       4.319    B|19:CG(PRO)=B|170:CA(GLY)
       3.023       3.880       0.857       0.200       4.284    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.984       3.840       0.856       0.200       4.281    B|89:CG(GLU)=B|90:CD(PRO)
       2.589       3.440       0.851       0.200       4.257    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.825       3.670       0.845       0.200       4.225    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.430       3.270       0.840       0.200       4.198    A|185:C(THR)=A|186:O(HIS)
       2.681       3.520       0.839       0.200       4.196    B|184:CG=NH1 (ARG)
       2.610       3.440       0.830       0.200       4.151    A|214:O(SER)=A|216:CD(PRO)
       2.210       3.040       0.830       0.200       4.149    A|86:O(ASP)=A|87:O(PRO)
       3.035       3.860       0.825       0.200       4.126    A|187:CD(PRO)=A|188:CG2(VAL)
       2.700       3.520       0.820       0.200       4.100    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.220       3.040       0.820       0.200       4.098    B|185:O(THR)=B|186:O(HIS)
       2.384       3.190       0.806       0.200       4.028    A|186:O(HIS)=A|187:CD(PRO)
       2.745       3.540       0.795       0.200       3.974    B|204:CG2(ILE)=B|205:N(GLN)
       2.247       3.040       0.793       0.200       3.964    A|216:O(PRO)=A|217:O(GLU)
       3.068       3.860       0.792       0.200       3.959    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.050       3.840       0.790       0.200       3.948    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.654       3.440       0.786       0.200       3.930    A|93:O(LEU)=A|94:CB(GLU)
       2.819       3.600       0.781       0.200       3.906    A|89:CA(GLU)=A|90:CA(PRO)
       3.063       3.840       0.777       0.200       3.885    B|86:CB(ASP)=B|90:CD(PRO)
       2.764       3.520       0.756       0.200       3.779    B|9:N(ARG)=B|10:CD(PRO)
       2.844       3.590       0.746       0.200       3.728    A|215:CA=CD2 (LEU)
       2.629       3.370       0.741       0.200       3.706    A|90:C=CD (PRO)
       2.838       3.570       0.732       0.200       3.661    A|37:CA(ARG)=A|38:CD(PRO)
       2.790       3.520       0.730       0.200       3.649    A|9:N(ARG)=A|10:CD(PRO)
       2.861       3.590       0.729       0.200       3.646    A|111:CA=CD1 (LEU)
       2.313       3.040       0.727       0.200       3.636    A|85:O(ASN)=A|86:OD1(ASP)
       2.819       3.540       0.721       0.200       3.603    B|122:CB=CE (LYS)
       2.871       3.590       0.719       0.200       3.595    B|111:CA=CD1 (LEU)
       2.553       3.270       0.717       0.200       3.583    B|214:O(SER)=B|215:C(LEU)
       2.480       3.190       0.710       0.200       3.552    A|90:O=CB (PRO)
       2.331       3.040       0.709       0.200       3.547    B|92:O(GLY)=B|93:O(LEU)
       2.967       3.670       0.703       0.200       3.517    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.040       2.740       0.700       0.200       3.501    B|14:OH(TYR)=B|166:OE2(GLU)
       2.123       2.820       0.697       0.200       3.485    A|87:O(PRO)=A|89:N(GLU)
       2.673       3.370       0.697       0.200       3.485    A|187:C=CD (PRO)
       2.049       2.740       0.691       0.200       3.454    A|14:OH(TYR)=A|166:OE2(GLU)
       2.350       3.040       0.690       0.200       3.452    A|86:O(ASP)=A|89:O(GLU)
       2.782       3.470       0.688       0.200       3.442    A|87:O(PRO)=A|89:CA(GLU)
       2.584       3.270       0.686       0.200       3.431    A|217:O(GLU)=A|218:C(GLU)
       2.584       3.270       0.686       0.200       3.430    A|85:O(ASN)=A|86:CG(ASP)
       3.177       3.860       0.683       0.200       3.415    A|215:CD2(LEU)=A|220:CG(MET)
       2.587       3.270       0.683       0.200       3.414    B|93:O(LEU)=B|94:C(GLU)
       2.669       3.350       0.681       0.200       3.407    A|85:CG(ASN)=A|86:N(ASP)
       3.201       3.880       0.679       0.200       3.395    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.721       3.390       0.669       0.200       3.344    B|57:C=CG2 (ILE)
       2.798       3.460       0.662       0.200       3.309    A|57:O=CG2 (ILE)
       2.931       3.590       0.659       0.200       3.294    B|31:CA=CD2 (LEU)
       2.611       3.270       0.659       0.200       3.294    A|90:O(PRO)=A|91:C(SER)
       2.939       3.590       0.651       0.200       3.257    A|289:CA=CD1 (LEU)
       2.921       3.570       0.649       0.200       3.247    B|37:CA(ARG)=B|38:CD(PRO)
       2.949       3.590       0.641       0.200       3.205    B|289:CA=CD1 (LEU)
       2.801       3.440       0.639       0.200       3.196    B|155:O(TRP)=B|156:CB(ASP)
       2.716       3.350       0.634       0.200       3.170    A|87:C(PRO)=A|89:N(GLU)
       3.206       3.840       0.634       0.200       3.170    A|10:CD(PRO)=A|11:CD(PRO)
       2.942       3.570       0.628       0.200       3.138    A|18:CA(VAL)=A|19:CD(PRO)
       2.894       3.520       0.626       0.200       3.130    B|146:CG(GLU)=B|149:ND1(HIS)
       2.415       3.040       0.625       0.200       3.127    A|242:O(THR)=A|243:O(VAL)
       2.967       3.590       0.623       0.200       3.113    B|12:CA=CD2 (LEU)
       2.971       3.590       0.619       0.200       3.096    B|104:CA=CD1 (LEU)
       2.841       3.460       0.619       0.200       3.096    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.951       3.570       0.619       0.200       3.094    A|86:CA(ASP)=A|87:CD(PRO)
       2.955       3.570       0.615       0.200       3.075    B|9:CA(ARG)=B|10:CD(PRO)
       3.226       3.840       0.614       0.200       3.070    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.313       2.920       0.607       0.200       3.037    A|186:N=O (HIS)
       2.433       3.040       0.607       0.200       3.033    B|203:O(GLU)=B|204:O(ILE)
       2.936       3.540       0.604       0.200       3.020    A|230:CB=CE (LYS)
       2.838       3.440       0.602       0.200       3.012    A|23:O(TYR)=A|85:CB(ASN)
       2.838       3.440       0.602       0.200       3.009    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       3.259       3.860       0.601       0.200       3.003    A|34:CB(PHE)=A|93:CD1(LEU)
 

  Have      0 atom centres with inverted chirality and 
            8 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.30                B|178:O (GLU)        
             5.03                B|207:C (ILE)        
             4.71                A|183:CB (SER)       
             4.68                B|178:CB (GLU)       
             4.54                B|207:CG1 (ILE)      
             4.36                B|207:CD1 (ILE)      
             4.31                B|207:O (ILE)        
             4.14                A|156:N (ASP)        
             4.13                A|183:OG (SER)       
             4.10                B|156:N (ASP)        
             4.01                B|207:CA (ILE)       
             3.95                B|283:NZ (LYS)       
             3.94                A|283:NZ (LYS)       
             3.30                B|207:CB (ILE)       
             3.25                B|207:CG2 (ILE)      
             3.13                A|7:C (THR)          
             3.09                A|183:C (SER)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.34                A|35:CG (GLN)        
            98.34                B|35:CG (GLN)        
            94.75                B|154:CG2 (THR)      
            94.75                A|154:CG2 (THR)      
            90.62                B|177:NE2 (GLN)      
            90.62                A|177:NE2 (GLN)      
            89.47                B|35:OE1 (GLN)       
            89.47                A|35:OE1 (GLN)       
            89.19                A|177:OE1 (GLN)      
            89.19                B|177:OE1 (GLN)      
            89.03                B|234:CG (LYS)       
            89.03                A|234:CG (LYS)       
            87.98                A|22:CG (LYS)        
            87.98                B|22:CG (LYS)        
            87.41                A|104:CD2 (LEU)      
            87.41                B|104:CD2 (LEU)      
            86.50                B|104:CD1 (LEU)      
            86.50                A|104:CD1 (LEU)      
            86.49                A|154:OG1 (THR)      
            86.49                B|154:OG1 (THR)      
            85.82                B|260:CG (MET)       
            85.82                A|260:CG (MET)       
            83.36                B|26:OE2 (GLU)       
            83.36                A|26:OE2 (GLU)       
            82.75                A|234:CD (LYS)       
            82.75                B|234:CD (LYS)       
            81.81                A|22:CE (LYS)        
            81.81                B|22:CE (LYS)        
            80.48                A|181:OE1 (GLU)      
            80.48                B|181:OE1 (GLU)      
            77.80                B|260:CE (MET)       
            77.80                A|260:CE (MET)       
            77.29                B|26:OE1 (GLU)       
            77.29                A|26:OE1 (GLU)       
            74.93                A|181:CD (GLU)       
            74.93                B|181:CD (GLU)       
            71.31                B|178:OE2 (GLU)      
            71.27                B|35:NE2 (GLN)       
            71.27                A|35:NE2 (GLN)       
            68.36                A|7:O (THR)          
            67.40                A|234:NZ (LYS)       
            67.40                B|234:NZ (LYS)       
            67.28                B|178:CD (GLU)       
            66.36                B|63:OE1 (GLN)       
            66.36                A|63:OE1 (GLN)       
            64.15                A|234:CE (LYS)       
            64.15                B|234:CE (LYS)       
            63.37                A|183:O (SER)        
            62.86                B|178:OE1 (GLU)      
            61.67                B|63:NE2 (GLN)       
            61.67                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.364
        29.5     A|90:CG(PRO)        
        22.0     A|38:CB(PRO)        
        19.8     A|90:O(PRO)         
        18.6     A|187:CD(PRO)       
        18.4     A|90:C(PRO)         
        17.7     B|9:NH2(ARG)        
        15.7     A|186:C(HIS)        
        14.5     A|186:O(HIS)        
        14.1     B|90:CD(PRO)        
        13.6     B|222:O(PHE)        
        13.6     A|187:N(PRO)        
        12.4     B|215:C(LEU)        
        12.4     A|87:O(PRO)         
        12.4     A|86:O(ASP)         
        12.1     A|217:O(GLU)        
        12.0     A|90:CD(PRO)        
        11.7     A|90:CB(PRO)        
        11.4     A|187:CA(PRO)       
        11.4     A|89:CG(GLU)        
        11.3     A|186:CA(HIS)       
        11.1     A|90:CA(PRO)        
        10.2     B|215:O(LEU)        
        10.2     B|9:CG(ARG)         
        10.1     B|9:CA(ARG)         
         9.9     A|205:N(GLN)        
         9.8     B|215:CA(LEU)       
         9.8     A|86:N(ASP)         
         9.8     B|89:CA(GLU)        
         9.5     B|218:O(GLU)        
         9.4     A|215:CD2(LEU)      
         9.2     A|89:CA(GLU)        
         9.2     B|93:O(LEU)         
         9.1     B|215:CB(LEU)       
         9.0     B|214:O(SER)        
         9.0     B|205:N(GLN)        
         9.0     A|87:C(PRO)         
         8.9     A|10:CD(PRO)        
         8.8     A|86:CA(ASP)        
         8.8     B|187:CA(PRO)       
         8.8     A|85:C(ASN)         
         8.7     B|9:CZ(ARG)         
         8.7     B|122:N(LYS)        
         8.3     A|204:O(ILE)        
         8.2     A|205:CA(GLN)       
         8.2     A|38:CG(PRO)        
         8.1     A|204:C(ILE)        
         8.0     B|9:CB(ARG)         
         7.8     A|187:C(PRO)        
         7.8     B|187:N(PRO)        
         7.8     B|122:CA(LYS)       
         7.7     B|9:CD(ARG)         
         7.6     B|90:CG(PRO)        
         7.6     A|204:CG2(ILE)      
         7.6     A|89:CD(GLU)        
         7.6     B|204:C(ILE)        
         7.5     A|186:N(HIS)        
         7.4     B|18:CA(VAL)        
         7.4     B|155:C(TRP)        
         7.4     B|186:C(HIS)        
         7.3     A|185:C(THR)        
         7.3     A|188:N(VAL)        
         7.2     B|219:O(THR)        
         7.1     B|86:CA(ASP)        
         7.1     B|243:CG1(VAL)      
         7.1     B|218:N(GLU)        
         7.0     B|204:O(ILE)        
         7.0     B|219:CB(THR)       
         6.9     B|186:O(HIS)        
         6.9     B|185:O(THR)        
         6.7     B|10:CD(PRO)        
         6.6     B|222:C(PHE)        
         6.5     A|86:OD1(ASP)       
         6.5     A|86:CG(ASP)        
         6.5     A|216:C(PRO)        
         6.5     A|89:N(GLU)         
         6.5     A|85:O(ASN)         
         6.4     A|216:O(PRO)        
         6.3     B|89:CB(GLU)        
         6.3     B|185:C(THR)        
         6.3     B|186:CA(HIS)       
         6.3     B|223:CB(MET)       
         6.3     B|187:CD(PRO)       
         6.3     A|247:CD2(LEU)      
         6.2     A|215:CA(LEU)       
         6.2     A|87:CA(PRO)        
         6.2     A|242:C(THR)        
         6.1     A|11:CD(PRO)        
         6.0     A|187:CB(PRO)       
         6.0     A|87:CB(PRO)        
         6.0     A|93:O(LEU)         
         5.9     A|57:CG2(ILE)       
         5.9     A|218:C(GLU)        
         5.9     B|19:CD(PRO)        
         5.9     B|247:CD1(LEU)      
         5.9     A|91:N(SER)         
         5.8     B|90:N(PRO)         
         5.8     A|109:CA(LEU)       
         5.8     A|187:CG(PRO)       
         5.7     B|218:C(GLU)        
         5.7     B|87:CA(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
