 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0118       0.602      3420.89       0.725
     ANGL bond angles (degs)        6406       2.000        1.46       0.912     10651.31       1.663
     TORS split-harmonic tors       1049       0.000       23.55       1.505         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.55                  3255.65       3.104
     TRIG.onal planes (angs)         110       2.000      0.0107       0.533        62.52       0.568
     PLAN general plane (angs)       666       5.000      0.0191       0.953      3023.06       4.539
     BCORrelations (angs*2)         4718      20.000       1.549       0.264      6592.50       1.397
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5237       4.000                             37701.65
     CHIRAL (gelly semiharmon)       584       5.000                                33.53
     SIM similarity restraint for NCS and/or TARGET                               6999.38
     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                           3.80 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     6.2 sigs     1.75 Angs A|187:CB=CG (PRO)
 WARNING:        15 bond angles.  Worst is     7.3 sigs    97.34 degs B|9:CA=CB=CG (ARG)
 WARNING:         1 planes.       Worst is     5.4 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         5 idealD contacts. Worst     7.3 sigs     1.97 Angs A|90:O=CG (PRO)

 Weighted rms      0.0118         1.459  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.749       1.506      -0.243       0.039      -6.229    A|187:CB=CG (PRO)
       1.410       1.515       0.105       0.025       4.217    B|9:CG=CD (ARG)
       1.444       1.535       0.091       0.022       4.153    B|9:CA=CB (ARG)
       1.604       1.524      -0.080       0.020      -4.014    B|187:CA=C (PRO)
       1.394       1.460       0.066       0.017       3.882    B|9:CD=NE (ARG)
       1.626       1.525      -0.101       0.026      -3.872    B|215:CA=C (LEU)
       1.688       1.495      -0.193       0.050      -3.855    B|90:CB=CG (PRO)
       1.424       1.336      -0.088       0.023      -3.805    A|185:C(THR)=A|186:N(HIS)
       1.422       1.521       0.099       0.027       3.677    B|9:CB=CG (ARG)
       1.593       1.524      -0.069       0.020      -3.457    A|187:CA=C (PRO)
       1.394       1.459       0.065       0.020       3.248    A|91:N=CA (SER)
       1.614       1.521      -0.093       0.029      -3.220    B|215:CB=CG (LEU)
       1.396       1.459       0.063       0.020       3.155    A|89:N=CA (GLU)
       1.381       1.326      -0.055       0.018      -3.045    A|87:C(PRO)=A|88:N(GLY)
       1.406       1.336      -0.070       0.023      -3.027    B|90:C(PRO)=B|91:N(SER)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      97.340     113.400      16.060       2.200       7.300    B|9:CA=CB=CG (ARG)
     139.521     121.700     -17.821       2.500      -7.128    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.149     110.600     -11.549       1.800      -6.416    B|89:N=CA=CB (GLU)
      93.819     111.000      17.181       2.700       6.363    A|186:N=CA=C (HIS)
      94.303     111.000      16.697       2.700       6.184    B|218:N=CA=C (GLU)
      98.971     111.800      12.829       2.100       6.109    B|9:CG=CD=NE (ARG)
     136.881     121.700     -15.181       2.500      -6.072    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     132.706     117.100     -15.606       2.800      -5.574    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      96.454     111.000      14.546       2.700       5.387    B|185:N=CA=C (THR)
      98.781     112.000      13.219       2.500       5.288    A|90:CB=CA=C (PRO)
     125.102     111.000     -14.102       2.700      -5.223    B|122:N=CA=C (LYS)
     131.425     117.100     -14.325       2.800      -5.116    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     139.072     127.000     -12.072       2.400      -5.030    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.740     110.200      -9.540       1.900      -5.021    B|215:CB=CA=C (LEU)
      97.477     111.000      13.523       2.700       5.008    B|222:N=CA=C (PHE)
     124.313     111.000     -13.313       2.700      -4.931    B|86:N=CA=C (ASP)
     101.762     110.600       8.838       1.800       4.910    B|94:N=CA=CB (GLU)
     133.840     121.700     -12.140       2.500      -4.856    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     119.654     110.400      -9.254       2.000      -4.627    B|89:CB=CA=C (GLU)
     133.078     121.700     -11.378       2.500      -4.551    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     133.052     121.700     -11.352       2.500      -4.541    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     102.486     110.600       8.114       1.800       4.508    A|205:N=CA=CB (GLN)
     100.467     112.100      11.633       2.600       4.474    A|90:N=CA=C (PRO)
     102.647     110.600       7.953       1.800       4.419    B|205:N=CA=CB (GLN)
     132.704     121.700     -11.004       2.500      -4.402    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      99.373     111.000      11.627       2.700       4.306    B|155:N=CA=C (TRP)
     125.188     115.300      -9.888       2.300      -4.299    B|215:CA=CB=CG (LEU)
     101.054     112.100      11.046       2.600       4.248    A|216:N=CA=C (PRO)
     113.160     121.100       7.940       1.900       4.179    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.979     110.500     -12.479       3.000      -4.160    B|104:CD1=CG=CD2 (LEU)
     113.266     121.100       7.834       1.900       4.123    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.980     121.700     -10.280       2.500      -4.112    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      97.061     103.200       6.139       1.500       4.093    B|187:CG=CD=N (PRO)
     131.930     121.700     -10.230       2.500      -4.092    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.531     121.700      -9.831       2.500      -3.932    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
      96.646     104.000       7.354       1.900       3.871    A|90:CA=CB=CG (PRO)
     121.321     111.000     -10.321       2.700      -3.823    A|147:N=CA=C (LYS)
     131.179     121.700      -9.479       2.500      -3.792    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.683     111.600     -10.083       2.700      -3.735    B|185:CB=CA=C (THR)
     127.552     117.100     -10.452       2.800      -3.733    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     130.944     121.700      -9.244       2.500      -3.698    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     130.938     121.700      -9.238       2.500      -3.695    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.954     111.000      -9.954       2.700      -3.687    B|147:N=CA=C (LYS)
      99.429     103.800       4.371       1.200       3.642    A|187:CG=CD=N (PRO)
     117.148     110.600      -6.548       1.800      -3.638    A|9:N=CA=CB (ARG)
     130.784     121.700      -9.084       2.500      -3.634    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     103.166     110.400       7.234       2.000       3.617    A|13:CB=CA=C (GLU)
     103.610     111.500       7.890       2.200       3.586    B|188:N=CA=CB (VAL)
     130.473     121.700      -8.773       2.500      -3.509    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     126.889     117.100      -9.789       2.800      -3.496    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     101.596     111.000       9.404       2.700       3.483    A|242:N=CA=C (THR)
     101.617     111.000       9.383       2.700       3.475    A|37:N=CA=C (ARG)
     116.836     110.300      -6.536       1.900      -3.440    A|154:N=CA=CB (THR)
     120.957     113.400      -7.557       2.200      -3.435    A|234:CA=CB=CG (LYS)
     113.045     120.600       7.555       2.200       3.434    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.240     121.700      -8.540       2.500      -3.416    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     124.423     119.300      -5.123       1.500      -3.415    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.179     121.700      -8.479       2.500      -3.392    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     120.724     111.600      -9.124       2.700      -3.379    B|7:CB=CA=C (THR)
     120.805     113.400      -7.405       2.200      -3.366    B|120:CA=CB=CG (ASP)
     101.925     111.000       9.075       2.700       3.361    B|37:N=CA=C (ARG)
     113.113     120.100       6.987       2.100       3.327    B|215:CA=C=O (LEU)
     130.004     121.700      -8.304       2.500      -3.322    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
      98.495     104.800       6.305       1.900       3.318    B|90:CA=CB=CG (PRO)
     123.136     114.200      -8.936       2.700      -3.310    B|89:CB=CG=CD (GLU)
     104.661     110.600       5.939       1.800       3.300    A|218:N=CA=CB (GLU)
     114.844     121.100       6.256       1.900       3.292    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     116.589     111.000      -5.589       1.700      -3.288    B|104:CB=CG=CD1 (LEU)
     105.396     114.200       8.804       2.700       3.261    B|94:CB=CG=CD (GLU)
     129.074     122.300      -6.774       2.100      -3.226    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     129.748     121.700      -8.048       2.500      -3.219    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     129.744     121.700      -8.044       2.500      -3.217    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     102.323     111.000       8.677       2.700       3.214    A|86:N=CA=C (ASP)
      99.447     103.300       3.853       1.200       3.211    A|87:N=CA=CB (PRO)
     102.357     111.000       8.643       2.700       3.201    B|204:N=CA=C (ILE)
     129.691     121.700      -7.991       2.500      -3.196    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.732     110.400      -6.332       2.000      -3.166    B|146:CB=CA=C (GLU)
     125.908     117.100      -8.808       2.800      -3.146    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     113.535     120.100       6.565       2.100       3.126    A|186:CA=C=O (HIS)
     125.834     117.100      -8.734       2.800      -3.119    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     107.152     111.500       4.348       1.400       3.106    A|187:CA=N=CD (PRO)
     104.194     110.400       6.206       2.000       3.103    A|220:CB=CA=C (MET)
     105.858     114.200       8.342       2.700       3.090    A|13:CB=CG=CD (GLU)
     123.969     117.200      -6.769       2.200      -3.077    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     116.218     111.000      -5.218       1.700      -3.069    B|215:CB=CG=CD2 (LEU)
     102.717     111.000       8.283       2.700       3.068    A|93:N=CA=C (LEU)
      99.645     103.300       3.655       1.200       3.046    A|38:N=CA=CB (PRO)
     129.295     121.700      -7.595       2.500      -3.038    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     119.150     111.000      -8.150       2.700      -3.019    B|186:N=CA=C (HIS)
     105.172     110.600       5.428       1.800       3.016    B|121:N=CA=CB (GLN)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.962      90.000      85.038      20.000       4.252    B|81:CA=CB=CG=CD1 (PHE)
       6.051      90.000      83.949      20.000       4.197    A|81:CA=CB=CG=CD1 (PHE)
       9.895      90.000      80.105      20.000       4.005    B|53:CA=CB=CG=CD1 (TRP)
     119.810      60.000     -59.810      15.000      -3.987    B|154:N=CA=CB=CG2 (THR)
      10.737      90.000      79.263      20.000       3.963    A|53:CA=CB=CG=CD1 (TRP)
     119.097      60.000     -59.097      15.000      -3.940    B|260:CA=CB=CG=SD (MET)
    -118.999     -60.000      58.999      15.000       3.933    B|9:N=CA=CB=CG (ARG)
    -118.935     -60.000      58.935      15.000       3.929    A|181:N=CA=CB=CG (GLU)
    -118.835     -60.000      58.835      15.000       3.922    B|184:CB=CG=CD=NE (ARG)
     118.203      60.000     -58.203      15.000      -3.880    B|220:CA=CB=CG=SD (MET)
     122.074     180.000      57.926      15.000       3.862    B|57:N=CA=CB=CG2 (ILE)
      13.590      90.000      76.410      20.000       3.821    A|139:CA=CB=CG=CD1 (TYR)
     122.833     180.000      57.167      15.000       3.811    A|89:CA=CB=CG=CD (GLU)
    -122.978    -180.000     -57.022      15.000      -3.801    A|58:CA=CB=CG=CD2 (LEU)
      14.277      90.000      75.723      20.000       3.786    B|139:CA=CB=CG=CD1 (TYR)
     124.876     180.000      55.124      15.000       3.675    A|289:CA=CB=CG=CD2 (LEU)
     125.129     180.000      54.871      15.000       3.658    B|289:CA=CB=CG=CD2 (LEU)
    -125.275    -180.000     -54.725      15.000      -3.648    A|106:CA=CB=CG=CD (LYS)
    -114.701     -60.000      54.701      15.000       3.647    B|9:CB=CG=CD=NE (ARG)
    -125.323    -180.000     -54.677      15.000      -3.645    A|223:N=CA=CB=CG (MET)
    -125.787    -180.000     -54.213      15.000      -3.614    B|287:N=CA=CB=SG (CYS)
     125.974     180.000      54.026      15.000       3.602    A|111:CA=CB=CG=CD2 (LEU)
    -113.967     -60.000      53.967      15.000       3.598    A|184:CB=CG=CD=NE (ARG)
    -126.606    -180.000     -53.394      15.000      -3.560    A|287:N=CA=CB=SG (CYS)
     113.232      60.000     -53.232      15.000      -3.549    B|217:N=CA=CB=CG (GLU)
    -113.017     -60.000      53.017      15.000       3.534    A|93:CA=CB=CG=CD2 (LEU)
     127.454     180.000      52.546      15.000       3.503    B|111:CA=CB=CG=CD2 (LEU)
    -112.542     -60.000      52.542      15.000       3.503    A|220:N=CA=CB=CG (MET)
    -128.464    -180.000     -51.536      15.000      -3.436    A|289:N=CA=CB=CG (LEU)
    -128.780    -180.000     -51.220      15.000      -3.415    B|289:N=CA=CB=CG (LEU)
     128.835     180.000      51.165      15.000       3.411    A|204:N=CA=CB=CG2 (ILE)
    -129.315    -180.000     -50.685      15.000      -3.379    A|182:CA=CB=CG=CD2 (LEU)
    -110.620     -60.000      50.620      15.000       3.375    B|31:N=CA=CB=CG (LEU)
    -156.529     -90.000      66.529      20.000       3.326    A|186:CA=CB=CG=ND1 (HIS)
    -130.155    -180.000     -49.845      15.000      -3.323    B|182:CA=CB=CG=CD2 (LEU)
    -130.165    -180.000     -49.835      15.000      -3.322    B|242:N=CA=CB=CG2 (THR)
    -109.813     -60.000      49.813      15.000       3.321    B|12:N=CA=CB=CG (LEU)
     130.666     180.000      49.334      15.000       3.289    B|217:CA=CB=CG=CD (GLU)
    -130.775    -180.000     -49.225      15.000      -3.282    A|60:N=CA=CB=CG (MET)
    -109.062     -60.000      49.062      15.000       3.271    A|206:CB=CG=CD=CE (LYS)
    -131.294    -180.000     -48.706      15.000      -3.247    B|60:N=CA=CB=CG (MET)
     131.366     180.000      48.634      15.000       3.242    B|94:CA=CB=CG=CD (GLU)
    -131.556    -180.000     -48.444      15.000      -3.230    A|275:CA=CB=CG=CD (ARG)
      11.906      60.000      48.094      15.000       3.206    B|230:CG=CD=CE=NZ (LYS)
    -108.023     -60.000      48.023      15.000       3.202    B|206:CB=CG=CD=CE (LYS)
      12.008      60.000      47.992      15.000       3.199    A|230:CB=CG=CD=CE (LYS)
    -107.687     -60.000      47.687      15.000       3.179    B|209:N=CA=CB=CG (GLU)
     132.334     180.000      47.666      15.000       3.178    A|94:CA=CB=CG=CD (GLU)
    -132.426    -180.000     -47.574      15.000      -3.172    B|275:CA=CB=CG=CD (ARG)
    -132.554    -180.000     -47.446      15.000      -3.163    B|58:CA=CB=CG=CD2 (LEU)
     107.115      60.000     -47.115      15.000      -3.141    B|209:CA=CB=CG=CD (GLU)
     -12.974     -60.000     -47.026      15.000      -3.135    B|31:CA=CB=CG=CD2 (LEU)
    -107.025     -60.000      47.025      15.000       3.135    A|209:N=CA=CB=CG (GLU)
    -106.587     -60.000      46.587      15.000       3.106    B|181:CA=CB=CG=CD (GLU)
      13.428      60.000      46.572      15.000       3.105    B|215:N=CA=CB=CG (LEU)
    -106.510     -60.000      46.510      15.000       3.101    B|41:CA=CB=CG=CD2 (LEU)
     133.532     180.000      46.468      15.000       3.098    A|234:N=CA=CB=CG (LYS)
     106.329      60.000     -46.329      15.000      -3.089    A|209:CA=CB=CG=CD (GLU)
    -106.290     -60.000      46.290      15.000       3.086    B|181:N=CA=CB=CG (GLU)
     106.083      60.000     -46.083      15.000      -3.072    B|122:CG=CD=CE=NZ (LYS)
    -105.952     -60.000      45.952      15.000       3.063    A|41:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.109       0.020       5.448    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.079       0.020       3.942    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.077       0.020       3.838    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.074       0.020       3.698    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.061       0.020       3.049    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.972       3.440       1.468       0.200       7.341    A|90:O=CG (PRO)
       2.179       3.520       1.341       0.200       6.705    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.572       3.670       1.098       0.200       5.492    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.285       3.370       1.085       0.200       5.426    A|90:C=CG (PRO)
       2.821       3.880       1.059       0.200       5.296    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.047       3.040       0.993       0.200       4.967    B|214:O(SER)=B|215:O(LEU)
       2.056       3.040       0.984       0.200       4.919    B|219:O(THR)=B|222:O(PHE)
       2.496       3.470       0.974       0.200       4.868    B|218:O(GLU)=B|219:CB(THR)
       2.576       3.520       0.944       0.200       4.719    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.500       3.440       0.940       0.200       4.698    B|222:O(PHE)=B|223:CB(MET)
       2.951       3.860       0.909       0.200       4.546    A|201:CG(LYS)=A|220:CE(MET)
       2.933       3.840       0.907       0.200       4.535    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.688       3.570       0.882       0.200       4.409    B|18:CA(VAL)=B|19:CD(PRO)
       2.397       3.270       0.873       0.200       4.366    A|185:C(THR)=A|186:O(HIS)
       2.667       3.540       0.873       0.200       4.365    A|204:CG2(ILE)=A|205:N(GLN)
       3.019       3.880       0.861       0.200       4.304    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.184       3.040       0.856       0.200       4.281    B|185:O(THR)=B|186:O(HIS)
       2.988       3.840       0.852       0.200       4.259    B|89:CG(GLU)=B|90:CD(PRO)
       2.674       3.520       0.846       0.200       4.228    A|187:CD(PRO)=A|188:N(VAL)
       2.424       3.270       0.846       0.200       4.228    A|86:O(ASP)=A|87:C(PRO)
       3.000       3.840       0.840       0.200       4.200    B|19:CG(PRO)=B|170:CA(GLY)
       2.685       3.520       0.835       0.200       4.173    B|184:CG=NH1 (ARG)
       3.036       3.860       0.824       0.200       4.122    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.038       3.860       0.822       0.200       4.111    A|187:CD(PRO)=A|188:CG2(VAL)
       3.040       3.840       0.800       0.200       3.998    B|86:CB(ASP)=B|90:CD(PRO)
       2.246       3.040       0.794       0.200       3.970    A|216:O(PRO)=A|217:O(GLU)
       2.657       3.440       0.783       0.200       3.916    A|214:O(SER)=A|216:CD(PRO)
       2.659       3.440       0.781       0.200       3.905    A|93:O(LEU)=A|94:CB(GLU)
       2.828       3.600       0.772       0.200       3.860    A|89:CA(GLU)=A|90:CA(PRO)
       2.755       3.520       0.765       0.200       3.826    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.426       3.190       0.764       0.200       3.820    A|186:O(HIS)=A|187:CD(PRO)
       2.777       3.540       0.763       0.200       3.814    B|204:CG2(ILE)=B|205:N(GLN)
       2.758       3.520       0.762       0.200       3.810    B|9:N(ARG)=B|10:CD(PRO)
       3.093       3.840       0.747       0.200       3.735    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.304       3.040       0.736       0.200       3.680    A|86:O(ASP)=A|89:O(GLU)
       2.860       3.590       0.730       0.200       3.652    A|215:CA=CD2 (LEU)
       2.311       3.040       0.729       0.200       3.647    A|86:O(ASP)=A|87:O(PRO)
       2.941       3.670       0.729       0.200       3.644    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.816       3.540       0.724       0.200       3.620    B|122:CB=CE (LYS)
       2.647       3.370       0.723       0.200       3.616    A|90:C=CD (PRO)
       2.870       3.590       0.720       0.200       3.601    A|111:CA=CD1 (LEU)
       2.852       3.570       0.718       0.200       3.591    A|37:CA(ARG)=A|38:CD(PRO)
       2.872       3.590       0.718       0.200       3.590    B|111:CA=CD1 (LEU)
       2.473       3.190       0.717       0.200       3.583    A|90:O=CB (PRO)
       2.808       3.520       0.712       0.200       3.561    A|9:N(ARG)=A|10:CD(PRO)
       2.341       3.040       0.699       0.200       3.493    A|85:O(ASN)=A|86:OD1(ASP)
       2.572       3.270       0.698       0.200       3.489    B|214:O(SER)=B|215:C(LEU)
       3.189       3.880       0.691       0.200       3.456    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.583       3.270       0.687       0.200       3.437    A|217:O(GLU)=A|218:C(GLU)
       2.687       3.370       0.683       0.200       3.415    A|187:C=CD (PRO)
       2.358       3.040       0.682       0.200       3.409    B|92:O(GLY)=B|93:O(LEU)
       2.590       3.270       0.680       0.200       3.399    A|90:O(PRO)=A|91:C(SER)
       2.067       2.740       0.673       0.200       3.363    B|14:OH(TYR)=B|166:OE2(GLU)
       3.193       3.860       0.667       0.200       3.336    A|215:CD2(LEU)=A|220:CG(MET)
       2.604       3.270       0.666       0.200       3.332    B|93:O(LEU)=B|94:C(GLU)
       2.074       2.740       0.666       0.200       3.330    A|14:OH(TYR)=A|166:OE2(GLU)
       2.685       3.350       0.665       0.200       3.327    A|85:CG(ASN)=A|86:N(ASP)
       2.727       3.390       0.663       0.200       3.313    B|57:C=CG2 (ILE)
       2.609       3.270       0.661       0.200       3.303    A|85:O(ASN)=A|86:CG(ASP)
       2.260       2.920       0.660       0.200       3.302    A|186:N=O (HIS)
       2.917       3.570       0.653       0.200       3.263    B|37:CA(ARG)=B|38:CD(PRO)
       2.943       3.590       0.647       0.200       3.234    B|289:CA=CD1 (LEU)
       2.944       3.590       0.646       0.200       3.232    B|31:CA=CD2 (LEU)
       2.945       3.590       0.645       0.200       3.223    A|289:CA=CD1 (LEU)
       2.833       3.470       0.637       0.200       3.185    A|87:O(PRO)=A|89:CA(GLU)
       2.823       3.460       0.637       0.200       3.184    A|57:O=CG2 (ILE)
       2.189       2.820       0.631       0.200       3.157    A|87:O(PRO)=A|89:N(GLU)
       2.811       3.440       0.629       0.200       3.145    B|155:O(TRP)=B|156:CB(ASP)
       2.815       3.440       0.625       0.200       3.123    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.837       3.460       0.623       0.200       3.115    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.967       3.590       0.623       0.200       3.113    B|12:CA=CD2 (LEU)
       2.949       3.570       0.621       0.200       3.107    B|9:CA(ARG)=B|10:CD(PRO)
       2.952       3.570       0.618       0.200       3.092    A|18:CA(VAL)=A|19:CD(PRO)
       2.823       3.440       0.617       0.200       3.083    A|23:O(TYR)=A|85:CB(ASN)
       3.058       3.670       0.612       0.200       3.061    B|215:CB(LEU)=B|216:C(PRO)
       3.259       3.870       0.611       0.200       3.056    B|215:CB(LEU)=B|216:CA(PRO)
       2.980       3.590       0.610       0.200       3.051    B|104:CA=CD1 (LEU)
       2.961       3.570       0.609       0.200       3.045    A|86:CA(ASP)=A|87:CD(PRO)
       2.912       3.520       0.608       0.200       3.038    B|146:CG(GLU)=B|149:ND1(HIS)
       2.938       3.540       0.602       0.200       3.008    A|230:CB=CE (LYS)
       3.069       3.670       0.601       0.200       3.007    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.749       3.350       0.601       0.200       3.003    A|87:C(PRO)=A|89:N(GLU)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             6.31                B|178:O (GLU)        
             5.08                B|207:C (ILE)        
             4.77                A|183:CB (SER)       
             4.70                B|207:O (ILE)        
             4.61                B|178:CB (GLU)       
             4.48                B|207:CG1 (ILE)      
             4.47                B|207:CD1 (ILE)      
             4.27                A|183:OG (SER)       
             4.21                A|156:N (ASP)        
             4.17                B|156:N (ASP)        
             4.11                B|207:CA (ILE)       
             3.33                B|207:CB (ILE)       
             3.25                B|207:CG2 (ILE)      
             3.19                A|7:C (THR)          
             3.16                A|183:C (SER)        
             3.10                B|178:C (GLU)        
             3.06                A|283:NZ (LYS)       
             3.04                B|283:NZ (LYS)       
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.36                A|35:CG (GLN)        
            98.36                B|35:CG (GLN)        
            94.71                A|154:CG2 (THR)      
            94.71                B|154:CG2 (THR)      
            90.48                B|177:NE2 (GLN)      
            90.48                A|177:NE2 (GLN)      
            89.58                A|35:OE1 (GLN)       
            89.58                B|35:OE1 (GLN)       
            89.19                B|234:CG (LYS)       
            89.19                A|234:CG (LYS)       
            89.12                B|177:OE1 (GLN)      
            89.12                A|177:OE1 (GLN)      
            87.98                A|22:CG (LYS)        
            87.98                B|22:CG (LYS)        
            87.21                B|104:CD2 (LEU)      
            87.21                A|104:CD2 (LEU)      
            86.53                A|104:CD1 (LEU)      
            86.53                B|104:CD1 (LEU)      
            86.15                B|154:OG1 (THR)      
            86.15                A|154:OG1 (THR)      
            85.76                A|260:CG (MET)       
            85.76                B|260:CG (MET)       
            83.28                B|26:OE2 (GLU)       
            83.28                A|26:OE2 (GLU)       
            82.80                B|234:CD (LYS)       
            82.80                A|234:CD (LYS)       
            81.94                B|22:CE (LYS)        
            81.94                A|22:CE (LYS)        
            80.20                A|181:OE1 (GLU)      
            80.20                B|181:OE1 (GLU)      
            77.80                B|260:CE (MET)       
            77.80                A|260:CE (MET)       
            77.39                B|26:OE1 (GLU)       
            77.39                A|26:OE1 (GLU)       
            73.29                B|181:CD (GLU)       
            73.29                A|181:CD (GLU)       
            71.44                B|178:OE2 (GLU)      
            71.10                B|35:NE2 (GLN)       
            71.10                A|35:NE2 (GLN)       
            67.58                B|178:CD (GLU)       
            66.52                A|7:O (THR)          
            65.26                B|234:NZ (LYS)       
            65.26                A|234:NZ (LYS)       
            64.56                B|63:OE1 (GLN)       
            64.56                A|63:OE1 (GLN)       
            63.98                A|234:CE (LYS)       
            63.98                B|234:CE (LYS)       
            63.06                A|183:O (SER)        
            62.83                B|178:OE1 (GLU)      
            61.72                A|63:NE2 (GLN)       
            61.72                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.270
        26.2     A|90:CG(PRO)        
        20.0     A|90:O(PRO)         
        18.6     A|38:CB(PRO)        
        17.5     A|187:CD(PRO)       
        17.1     A|90:C(PRO)         
        15.0     A|186:C(HIS)        
        14.4     A|186:O(HIS)        
        14.1     B|9:NH2(ARG)        
        13.3     B|222:O(PHE)        
        12.7     A|187:N(PRO)        
        12.0     A|217:O(GLU)        
        11.8     A|86:O(ASP)         
        11.4     B|215:C(LEU)        
        11.0     A|186:CA(HIS)       
        10.9     B|90:CD(PRO)        
        10.9     A|90:CD(PRO)        
        10.8     A|90:CB(PRO)        
        10.8     A|90:CA(PRO)        
        10.6     A|187:CA(PRO)       
        10.5     A|87:O(PRO)         
        10.2     B|9:CA(ARG)         
        10.1     A|89:CG(GLU)        
        10.0     A|86:N(ASP)         
         9.9     B|9:CG(ARG)         
         9.4     B|215:CB(LEU)       
         9.3     B|215:O(LEU)        
         9.3     A|205:N(GLN)        
         9.2     A|215:CD2(LEU)      
         9.2     B|215:CA(LEU)       
         9.1     B|218:O(GLU)        
         8.9     A|87:C(PRO)         
         8.8     B|93:O(LEU)         
         8.7     B|214:O(SER)        
         8.5     A|85:C(ASN)         
         8.4     B|205:N(GLN)        
         8.4     B|187:CA(PRO)       
         8.3     B|89:CA(GLU)        
         8.3     A|89:CA(GLU)        
         8.3     A|186:N(HIS)        
         8.3     B|122:N(LYS)        
         8.1     A|187:C(PRO)        
         8.1     A|86:CA(ASP)        
         8.1     A|205:CA(GLN)       
         8.0     A|185:C(THR)        
         8.0     A|10:CD(PRO)        
         7.8     B|9:CD(ARG)         
         7.8     A|204:O(ILE)        
         7.6     B|155:C(TRP)        
         7.6     B|9:CB(ARG)         
         7.5     A|204:C(ILE)        
         7.5     B|122:CA(LYS)       
         7.4     B|187:N(PRO)        
         7.4     B|9:CZ(ARG)         
         7.3     A|188:N(VAL)        
         7.3     B|86:CA(ASP)        
         7.3     B|186:C(HIS)        
         7.3     A|204:CG2(ILE)      
         7.1     B|243:CG1(VAL)      
         7.1     B|186:O(HIS)        
         7.1     B|204:C(ILE)        
         7.0     B|185:O(THR)        
         7.0     B|219:O(THR)        
         6.9     B|219:CB(THR)       
         6.9     B|218:N(GLU)        
         6.9     B|18:CA(VAL)        
         6.7     A|247:CD2(LEU)      
         6.7     A|38:CG(PRO)        
         6.6     B|89:CB(GLU)        
         6.6     B|204:O(ILE)        
         6.5     B|222:C(PHE)        
         6.5     A|216:O(PRO)        
         6.3     B|223:CB(MET)       
         6.3     B|10:CD(PRO)        
         6.2     A|87:CA(PRO)        
         6.2     A|216:C(PRO)        
         6.2     B|186:CA(HIS)       
         6.1     A|89:N(GLU)         
         6.1     A|215:CA(LEU)       
         6.1     A|187:CG(PRO)       
         6.0     A|93:O(LEU)         
         5.9     A|57:CG2(ILE)       
         5.8     B|247:CD1(LEU)      
         5.8     A|218:C(GLU)        
         5.8     A|85:O(ASN)         
         5.7     A|109:CA(LEU)       
         5.7     A|242:C(THR)        
         5.7     B|187:C(PRO)        
         5.7     A|58:CD2(LEU)       
         5.6     A|89:O(GLU)         
         5.6     B|184:CG(ARG)       
         5.6     B|89:CG(GLU)        
         5.6     A|86:OD1(ASP)       
         5.5     A|187:CB(PRO)       
         5.5     B|185:C(THR)        
         5.5     B|187:CD(PRO)       
         5.5     A|11:CD(PRO)        
         5.5     A|89:CD(GLU)        
         5.5     B|218:C(GLU)        
         5.5     B|57:CG2(ILE)       
         5.4     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)
