 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0122       0.623      3663.50       0.776
     ANGL bond angles (degs)        6406       2.000        1.53       0.955     11679.34       1.823
     TORS split-harmonic tors       1049       0.000       23.54       1.504         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.54                  3265.69       3.113
     TRIG.onal planes (angs)         110       2.000      0.0125       0.624        85.62       0.778
     PLAN general plane (angs)       666       5.000      0.0202       1.012      3413.66       5.126
     BCORrelations (angs*2)         4718      20.000       1.561       0.266      6692.86       1.419
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5283       4.000                             39584.77
     CHIRAL (gelly semiharmon)       584       5.000                                27.42
     SIM similarity restraint for NCS and/or TARGET                               7555.41
     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                           3.93 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond lengths. Worst is     8.5 sigs     1.92 Angs B|90:CB=CG (PRO)
 WARNING:        19 bond angles.  Worst is     7.7 sigs   141.05 degs B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
 WARNING:         1 planes.       Worst is     6.5 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:        10 idealD contacts. Worst     8.5 sigs     1.81 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0122         1.528  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.922       1.495      -0.427       0.050      -8.530    B|90:CB=CG (PRO)
       1.775       1.495      -0.280       0.050      -5.592    B|187:CB=CG (PRO)
       1.392       1.515       0.123       0.025       4.927    B|9:CG=CD (ARG)
       1.429       1.535       0.106       0.022       4.810    B|9:CA=CB (ARG)
       1.394       1.521       0.127       0.027       4.719    B|9:CB=CG (ARG)
       1.634       1.525      -0.109       0.026      -4.192    B|215:CA=C (LEU)
       1.626       1.535      -0.091       0.022      -4.135    B|89:CA=CB (GLU)
       1.663       1.506      -0.157       0.039      -4.015    A|187:CB=CG (PRO)
       1.631       1.502      -0.129       0.033      -3.913    B|187:CG=CD (PRO)
       1.385       1.459       0.074       0.020       3.701    A|91:N=CA (SER)
       1.625       1.521      -0.104       0.029      -3.577    B|215:CB=CG (LEU)
       1.669       1.495      -0.174       0.050      -3.484    A|87:CB=CG (PRO)
       1.413       1.336      -0.077       0.023      -3.369    A|185:C(THR)=A|186:N(HIS)
       1.265       1.336       0.071       0.023       3.081    A|90:C(PRO)=A|91:N(SER)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     141.051     121.700     -19.351       2.500      -7.741    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     142.942     127.000     -15.942       2.400      -6.643    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.027     111.800      13.773       2.100       6.558    B|9:CG=CD=NE (ARG)
      99.227     113.400      14.173       2.200       6.442    B|9:CA=CB=CG (ARG)
      94.035     111.000      16.965       2.700       6.283    B|218:N=CA=C (GLU)
     134.672     117.100     -17.572       2.800      -6.276    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     128.661     119.300      -9.361       1.500      -6.240    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     136.866     121.700     -15.166       2.500      -6.066    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.439     110.400     -12.039       2.000      -6.019    B|89:CB=CA=C (GLU)
      95.532     111.000      15.468       2.700       5.729    B|185:N=CA=C (THR)
     110.242     121.100      10.858       1.900       5.715    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.275     104.000      10.725       1.900       5.645    A|90:CA=CB=CG (PRO)
     120.620     110.200     -10.420       1.900      -5.484    B|215:CB=CA=C (LEU)
      96.360     111.000      14.640       2.700       5.422    A|186:N=CA=C (HIS)
     100.916     110.600       9.684       1.800       5.380    B|94:N=CA=CB (GLU)
     111.184     121.100       9.916       1.900       5.219    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     109.163     120.600      11.437       2.200       5.199    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      99.038     112.000      12.962       2.500       5.185    A|90:CB=CA=C (PRO)
     124.741     111.000     -13.741       2.700      -5.089    B|122:N=CA=C (LYS)
     126.785     115.300     -11.485       2.300      -4.993    B|215:CA=CB=CG (LEU)
      97.535     111.000      13.465       2.700       4.987    B|222:N=CA=C (PHE)
      99.329     112.100      12.771       2.600       4.912    A|90:N=CA=C (PRO)
     130.641     117.100     -13.541       2.800      -4.836    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.421     121.700     -11.721       2.500      -4.688    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      99.420     111.600      12.180       2.600       4.685    B|9:CB=CG=CD (ARG)
      98.427     111.000      12.573       2.700       4.656    B|155:N=CA=C (TRP)
     133.335     121.700     -11.635       2.500      -4.654    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     133.263     121.700     -11.563       2.500      -4.625    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     102.277     110.600       8.323       1.800       4.624    B|205:N=CA=CB (GLN)
     124.014     111.600     -12.414       2.700      -4.598    B|185:CB=CA=C (THR)
      98.673     111.000      12.327       2.700       4.566    A|86:N=CA=C (ASP)
     133.082     121.700     -11.382       2.500      -4.553    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     123.233     111.000     -12.233       2.700      -4.531    B|86:N=CA=C (ASP)
     100.734     112.100      11.366       2.600       4.371    A|216:N=CA=C (PRO)
     102.736     110.600       7.864       1.800       4.369    A|205:N=CA=CB (GLN)
     132.558     121.700     -10.858       2.500      -4.343    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     123.240     110.500     -12.740       3.000      -4.247    B|104:CD1=CG=CD2 (LEU)
      97.948     102.600       4.652       1.100       4.229    A|187:N=CA=CB (PRO)
     104.146     113.400       9.254       2.200       4.206    A|86:CA=CB=CG (ASP)
      99.786     111.000      11.214       2.700       4.153    A|242:N=CA=C (THR)
     125.529     119.300      -6.229       1.500      -4.153    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      98.379     103.300       4.921       1.200       4.101    A|38:N=CA=CB (PRO)
     100.052     111.000      10.948       2.700       4.055    B|204:N=CA=C (ILE)
     108.427     117.200       8.773       2.200       3.988    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     128.186     117.100     -11.086       2.800      -3.959    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.544     121.700      -9.844       2.500      -3.937    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     111.942     120.100       8.158       2.100       3.885    B|89:CA=C=O (GLU)
     103.724     114.200      10.476       2.700       3.880    A|13:CB=CG=CD (GLU)
     100.540     111.000      10.460       2.700       3.874    A|37:N=CA=C (ARG)
     131.263     121.700      -9.563       2.500      -3.825    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.327     111.000     -10.327       2.700      -3.825    A|147:N=CA=C (LYS)
     106.420     111.700       5.280       1.400       3.771    B|187:CA=N=CD (PRO)
     131.088     121.700      -9.388       2.500      -3.755    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     103.253     111.500       8.247       2.200       3.748    B|188:N=CA=CB (VAL)
     100.907     111.000      10.093       2.700       3.738    A|204:N=CA=C (ILE)
     121.044     111.000     -10.044       2.700      -3.720    B|147:N=CA=C (LYS)
     130.944     121.700      -9.244       2.500      -3.697    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.923     121.700      -9.223       2.500      -3.689    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     130.898     121.700      -9.198       2.500      -3.679    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.833     121.700      -9.133       2.500      -3.653    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     121.417     113.400      -8.017       2.200      -3.644    B|120:CA=CB=CG (ASP)
     117.151     110.600      -6.551       1.800      -3.639    A|9:N=CA=CB (ARG)
     106.408     111.500       5.092       1.400       3.637    A|187:CA=N=CD (PRO)
     104.104     110.600       6.496       1.800       3.609    A|218:N=CA=CB (GLU)
     130.542     121.700      -8.842       2.500      -3.537    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     114.400     121.100       6.700       1.900       3.527    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     101.493     111.000       9.507       2.700       3.521    B|37:N=CA=C (ARG)
     130.450     121.700      -8.750       2.500      -3.500    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     126.897     117.100      -9.797       2.800      -3.499    B|89:CA(GLU)=B|89:C(GLU)=B|90:N(PRO)
      92.866     106.500      13.634       3.900       3.496    B|90:CB=CG=CD (PRO)
     103.409     110.400       6.991       2.000       3.495    A|13:CB=CA=C (GLU)
     126.840     117.100      -9.740       2.800      -3.478    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     126.823     117.100      -9.723       2.800      -3.472    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     103.485     110.400       6.915       2.000       3.457    B|208:N=CA=CB (LEU)
     130.328     121.700      -8.628       2.500      -3.451    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
      99.201     103.300       4.099       1.200       3.416    B|90:N=CA=CB (PRO)
     120.818     113.400      -7.418       2.200      -3.372    A|234:CA=CB=CG (LYS)
     105.124     114.200       9.076       2.700       3.361    B|94:CB=CG=CD (GLU)
     130.103     121.700      -8.403       2.500      -3.361    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     101.986     111.000       9.014       2.700       3.338    B|93:N=CA=C (LEU)
     116.616     111.000      -5.616       1.700      -3.303    B|215:CB=CG=CD2 (LEU)
      99.840     103.800       3.960       1.200       3.300    A|90:CG=CD=N (PRO)
     116.570     110.300      -6.270       1.900      -3.300    A|154:N=CA=CB (THR)
     112.292     120.200       7.908       2.400       3.295    B|90:CA=C=O (PRO)
     129.898     121.700      -8.198       2.500      -3.279    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     129.881     121.700      -8.181       2.500      -3.272    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.812     121.700      -8.112       2.500      -3.245    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     103.938     110.400       6.462       2.000       3.231    A|220:CB=CA=C (MET)
     126.123     117.100      -9.023       2.800      -3.223    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     104.814     110.600       5.786       1.800       3.214    B|121:N=CA=CB (GLN)
     116.813     110.400      -6.413       2.000      -3.206    B|146:CB=CA=C (GLU)
     129.685     121.700      -7.985       2.500      -3.194    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     102.424     111.000       8.576       2.700       3.176    A|93:N=CA=C (LEU)
     118.996     113.600      -5.396       1.700      -3.174    A|186:CA=CB=CG (HIS)
     128.932     122.300      -6.632       2.100      -3.158    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
     104.475     111.400       6.925       2.200       3.148    B|204:CG1=CB=CG2 (ILE)
     116.324     111.000      -5.324       1.700      -3.132    B|104:CB=CG=CD1 (LEU)
     120.055     111.600      -8.455       2.700      -3.131    B|7:CB=CA=C (THR)
     123.993     119.300      -4.693       1.500      -3.129    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     129.514     121.700      -7.814       2.500      -3.126    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       5.097      90.000      84.903      20.000       4.245    B|81:CA=CB=CG=CD1 (PHE)
       5.227      90.000      84.773      20.000       4.239    A|81:CA=CB=CG=CD1 (PHE)
    -120.058    -180.000     -59.942      15.000      -3.996    A|181:N=CA=CB=CG (GLU)
    -120.295    -180.000     -59.705      15.000      -3.980    B|184:CB=CG=CD=NE (ARG)
      10.556      90.000      79.444      20.000       3.972    B|53:CA=CB=CG=CD1 (TRP)
     121.009     180.000      58.991      15.000       3.933    B|154:N=CA=CB=CG2 (THR)
    -121.011    -180.000     -58.989      15.000      -3.933    A|58:CA=CB=CG=CD2 (LEU)
     121.141     180.000      58.859      15.000       3.924    B|260:CA=CB=CG=SD (MET)
      11.590      90.000      78.410      20.000       3.921    A|53:CA=CB=CG=CD1 (TRP)
     121.914     180.000      58.086      15.000       3.872    B|57:N=CA=CB=CG2 (ILE)
      13.870      90.000      76.130      20.000       3.807    A|139:CA=CB=CG=CD1 (TYR)
    -117.058     -60.000      57.058      15.000       3.804    A|184:CB=CG=CD=NE (ARG)
      14.417      90.000      75.583      20.000       3.779    B|139:CA=CB=CG=CD1 (TYR)
    -125.271    -180.000     -54.729      15.000      -3.649    A|106:CA=CB=CG=CD (LYS)
     114.587      60.000     -54.587      15.000      -3.639    B|220:CA=CB=CG=SD (MET)
     125.672     180.000      54.328      15.000       3.622    A|111:CA=CB=CG=CD2 (LEU)
    -126.414    -180.000     -53.586      15.000      -3.572    B|287:N=CA=CB=SG (CYS)
     126.715     180.000      53.285      15.000       3.552    B|289:CA=CB=CG=CD2 (LEU)
     126.909     180.000      53.091      15.000       3.539    A|289:CA=CB=CG=CD2 (LEU)
    -112.819     -60.000      52.819      15.000       3.521    A|93:CA=CB=CG=CD2 (LEU)
    -127.462    -180.000     -52.538      15.000      -3.503    A|287:N=CA=CB=SG (CYS)
     112.480      60.000     -52.480      15.000      -3.499    B|217:N=CA=CB=CG (GLU)
     127.840     180.000      52.160      15.000       3.477    B|111:CA=CB=CG=CD2 (LEU)
     127.932     180.000      52.068      15.000       3.471    A|204:N=CA=CB=CG2 (ILE)
    -127.938    -180.000     -52.062      15.000      -3.471    B|9:CB=CG=CD=NE (ARG)
    -127.945    -180.000     -52.055      15.000      -3.470    A|223:N=CA=CB=CG (MET)
    -158.971     -90.000      68.971      20.000       3.449    A|186:CA=CB=CG=ND1 (HIS)
    -111.710     -60.000      51.710      15.000       3.447    B|9:N=CA=CB=CG (ARG)
    -111.587     -60.000      51.587      15.000       3.439    B|31:N=CA=CB=CG (LEU)
       8.600      60.000      51.400      15.000       3.427    B|230:CG=CD=CE=NZ (LYS)
    -128.921    -180.000     -51.079      15.000      -3.405    A|289:N=CA=CB=CG (LEU)
    -128.944    -180.000     -51.056      15.000      -3.404    B|182:CA=CB=CG=CD2 (LEU)
     129.146     180.000      50.854      15.000       3.390    B|94:CA=CB=CG=CD (GLU)
    -110.745     -60.000      50.745      15.000       3.383    A|220:N=CA=CB=CG (MET)
    -129.368    -180.000     -50.632      15.000      -3.375    B|289:N=CA=CB=CG (LEU)
    -129.554    -180.000     -50.446      15.000      -3.363    A|182:CA=CB=CG=CD2 (LEU)
     130.295     180.000      49.705      15.000       3.314    B|217:CA=CB=CG=CD (GLU)
    -109.542     -60.000      49.542      15.000       3.303    B|12:N=CA=CB=CG (LEU)
     -10.503     -60.000     -49.497      15.000      -3.300    B|31:CA=CB=CG=CD2 (LEU)
    -130.567    -180.000     -49.433      15.000      -3.296    A|60:N=CA=CB=CG (MET)
    -130.736    -180.000     -49.264      15.000      -3.284    B|242:N=CA=CB=CG2 (THR)
     109.163      60.000     -49.163      15.000      -3.278    B|122:CG=CD=CE=NZ (LYS)
    -130.964    -180.000     -49.036      15.000      -3.269    B|58:CA=CB=CG=CD2 (LEU)
    -108.816     -60.000      48.816      15.000       3.254    B|209:N=CA=CB=CG (GLU)
    -108.799     -60.000      48.799      15.000       3.253    A|206:CB=CG=CD=CE (LYS)
    -131.526    -180.000     -48.474      15.000      -3.232    B|60:N=CA=CB=CG (MET)
    -131.527    -180.000     -48.473      15.000      -3.232    B|275:CA=CB=CG=CD (ARG)
     108.466      60.000     -48.466      15.000      -3.231    B|234:CG=CD=CE=NZ (LYS)
    -108.351     -60.000      48.351      15.000       3.223    A|209:N=CA=CB=CG (GLU)
     108.229      60.000     -48.229      15.000      -3.215    B|209:CA=CB=CG=CD (GLU)
    -132.086    -180.000     -47.914      15.000      -3.194    A|275:CA=CB=CG=CD (ARG)
    -107.745     -60.000      47.745      15.000       3.183    B|206:CB=CG=CD=CE (LYS)
     107.332      60.000     -47.332      15.000      -3.155    A|209:CA=CB=CG=CD (GLU)
     132.792     180.000      47.208      15.000       3.147    A|94:CA=CB=CG=CD (GLU)
    -107.099     -60.000      47.099      15.000       3.140    B|181:CA=CB=CG=CD (GLU)
      12.957      60.000      47.043      15.000       3.136    B|215:N=CA=CB=CG (LEU)
    -107.013     -60.000      47.013      15.000       3.134    B|41:CA=CB=CG=CD2 (LEU)
     106.954      60.000     -46.954      15.000      -3.130    A|223:CB=CG=SD=CE (MET)
      13.049      60.000      46.951      15.000       3.130    A|230:CB=CG=CD=CE (LYS)
     133.156     180.000      46.844      15.000       3.123    A|89:CA=CB=CG=CD (GLU)
     133.565     180.000      46.435      15.000       3.096    A|234:N=CA=CB=CG (LYS)
     106.122      60.000     -46.122      15.000      -3.075    A|147:CA=CB=CG=CD (LYS)
    -105.929     -60.000      45.929      15.000       3.062    A|41:CA=CB=CG=CD2 (LEU)
    -134.111    -180.000     -45.889      15.000      -3.059    A|234:CA=CB=CG=CD (LYS)
    -134.160    -180.000     -45.840      15.000      -3.056    A|184:N=CA=CB=CG (ARG)
    -105.682     -60.000      45.682      15.000       3.045    B|181:N=CA=CB=CG (GLU)
    -134.686    -180.000     -45.314      15.000      -3.021    A|12:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.129       0.020       6.456    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.091       0.020       4.561    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.091       0.020       4.558    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.081       0.020       4.029    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.070       0.020       3.496    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.063       0.020       3.165    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.060       0.020       3.023    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.812       3.520       1.708       0.200       8.542    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.003       3.440       1.437       0.200       7.184    A|90:O=CG (PRO)
       2.371       3.670       1.299       0.200       6.497    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.256       3.520       1.264       0.200       6.322    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.195       3.440       1.245       0.200       6.223    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.206       3.370       1.164       0.200       5.821    A|90:C=CG (PRO)
       1.949       3.040       1.091       0.200       5.454    B|214:O(SER)=B|215:O(LEU)
       2.795       3.880       1.085       0.200       5.423    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.603       3.670       1.067       0.200       5.337    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.000       3.040       1.040       0.200       5.198    B|219:O(THR)=B|222:O(PHE)
       2.585       3.570       0.985       0.200       4.925    B|18:CA(VAL)=B|19:CD(PRO)
       2.496       3.470       0.974       0.200       4.869    B|218:O(GLU)=B|219:CB(THR)
       2.866       3.840       0.974       0.200       4.869    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.584       3.540       0.956       0.200       4.780    A|204:CG2(ILE)=A|205:N(GLN)
       2.911       3.860       0.949       0.200       4.746    A|201:CG(LYS)=A|220:CE(MET)
       2.505       3.440       0.935       0.200       4.675    B|222:O(PHE)=B|223:CB(MET)
       2.529       3.440       0.911       0.200       4.554    A|214:O(SER)=A|216:CD(PRO)
       2.281       3.190       0.909       0.200       4.545    A|186:O(HIS)=A|187:CD(PRO)
       2.132       3.040       0.908       0.200       4.542    A|86:O(ASP)=A|87:O(PRO)
       2.936       3.840       0.904       0.200       4.518    B|19:CG(PRO)=B|170:CA(GLY)
       2.623       3.520       0.897       0.200       4.487    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.382       3.270       0.888       0.200       4.441    A|86:O(ASP)=A|87:C(PRO)
       2.796       3.670       0.874       0.200       4.368    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.971       3.840       0.869       0.200       4.346    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.668       3.520       0.852       0.200       4.261    A|187:CD(PRO)=A|188:N(VAL)
       3.034       3.880       0.846       0.200       4.232    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.675       3.520       0.845       0.200       4.226    B|184:CG=NH1 (ARG)
       2.707       3.540       0.833       0.200       4.165    B|204:CG2(ILE)=B|205:N(GLN)
       2.226       3.040       0.814       0.200       4.070    B|185:O(THR)=B|186:O(HIS)
       3.048       3.860       0.812       0.200       4.062    A|187:CD(PRO)=A|188:CG2(VAL)
       3.035       3.840       0.805       0.200       4.025    B|86:CB(ASP)=B|90:CD(PRO)
       2.473       3.270       0.797       0.200       3.983    A|185:C(THR)=A|186:O(HIS)
       3.045       3.840       0.795       0.200       3.976    B|89:CG(GLU)=B|90:CD(PRO)
       2.648       3.440       0.792       0.200       3.958    A|93:O(LEU)=A|94:CB(GLU)
       2.580       3.370       0.790       0.200       3.949    A|90:C=CD (PRO)
       2.252       3.040       0.788       0.200       3.942    A|216:O(PRO)=A|217:O(GLU)
       2.038       2.820       0.782       0.200       3.909    A|87:O(PRO)=A|89:N(GLU)
       2.269       3.040       0.771       0.200       3.854    A|85:O(ASN)=A|86:OD1(ASP)
       3.098       3.860       0.762       0.200       3.812    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.835       3.590       0.755       0.200       3.776    A|215:CA=CD2 (LEU)
       2.846       3.600       0.754       0.200       3.772    A|89:CA(GLU)=A|90:CA(PRO)
       2.820       3.570       0.750       0.200       3.748    A|37:CA(ARG)=A|38:CD(PRO)
       2.772       3.520       0.748       0.200       3.739    A|9:N(ARG)=A|10:CD(PRO)
       2.527       3.270       0.743       0.200       3.713    B|214:O(SER)=B|215:C(LEU)
       2.004       2.740       0.736       0.200       3.679    B|14:OH(TYR)=B|166:OE2(GLU)
       2.857       3.590       0.733       0.200       3.663    A|111:CA=CD1 (LEU)
       2.308       3.040       0.732       0.200       3.660    B|92:O(GLY)=B|93:O(LEU)
       2.008       2.740       0.732       0.200       3.659    A|14:OH(TYR)=A|166:OE2(GLU)
       2.859       3.590       0.731       0.200       3.657    B|111:CA=CD1 (LEU)
       2.743       3.470       0.727       0.200       3.636    A|87:O(PRO)=A|89:CA(GLU)
       2.814       3.540       0.726       0.200       3.630    B|122:CB=CE (LYS)
       2.797       3.520       0.723       0.200       3.615    B|9:N(ARG)=B|10:CD(PRO)
       2.552       3.270       0.718       0.200       3.592    A|85:O(ASN)=A|86:CG(ASP)
       2.656       3.370       0.714       0.200       3.572    A|187:C=CD (PRO)
       3.147       3.860       0.713       0.200       3.564    A|215:CD2(LEU)=A|220:CG(MET)
       2.561       3.270       0.709       0.200       3.545    B|93:O(LEU)=B|94:C(GLU)
       2.648       3.350       0.702       0.200       3.508    A|87:C(PRO)=A|89:N(GLU)
       2.491       3.190       0.699       0.200       3.496    A|90:O=CB (PRO)
       3.143       3.840       0.697       0.200       3.483    A|10:CD(PRO)=A|11:CD(PRO)
       2.654       3.350       0.696       0.200       3.479    A|85:CG(ASN)=A|86:N(ASP)
       2.765       3.460       0.695       0.200       3.473    A|57:O=CG2 (ILE)
       2.747       3.440       0.693       0.200       3.466    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.578       3.270       0.692       0.200       3.461    A|217:O(GLU)=A|218:C(GLU)
       2.350       3.040       0.690       0.200       3.449    A|242:O(THR)=A|243:O(VAL)
       2.352       3.040       0.688       0.200       3.439    B|203:O(GLU)=B|204:O(ILE)
       2.905       3.590       0.685       0.200       3.427    B|31:CA=CD2 (LEU)
       2.717       3.390       0.673       0.200       3.363    B|57:C=CG2 (ILE)
       3.172       3.840       0.668       0.200       3.342    B|86:CB(ASP)=B|90:CG(PRO)
       2.911       3.570       0.659       0.200       3.297    A|86:CA(ASP)=A|87:CD(PRO)
       2.912       3.570       0.658       0.200       3.288    A|18:CA(VAL)=A|19:CD(PRO)
       3.224       3.880       0.656       0.200       3.281    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.934       3.590       0.656       0.200       3.278    A|289:CA=CD1 (LEU)
       2.787       3.440       0.653       0.200       3.264    B|155:O(TRP)=B|156:CB(ASP)
       2.868       3.520       0.652       0.200       3.261    B|146:CG(GLU)=B|149:ND1(HIS)
       2.572       3.220       0.648       0.200       3.240    A|86:CA=OD1 (ASP)
       2.930       3.570       0.640       0.200       3.198    B|37:CA(ARG)=B|38:CD(PRO)
       2.631       3.270       0.639       0.200       3.196    A|90:O(PRO)=A|91:C(SER)
       2.955       3.590       0.635       0.200       3.176    B|289:CA=CD1 (LEU)
       2.407       3.040       0.633       0.200       3.163    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.295       2.920       0.625       0.200       3.123    B|218:N=O (GLU)
       2.967       3.590       0.623       0.200       3.117    B|104:CA=CD1 (LEU)
       2.967       3.590       0.623       0.200       3.114    B|12:CA=CD2 (LEU)
       2.417       3.040       0.623       0.200       3.113    A|203:O(GLU)=A|204:O(ILE)
       3.219       3.840       0.621       0.200       3.103    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       3.240       3.860       0.620       0.200       3.100    A|34:CB(PHE)=A|93:CD1(LEU)
       2.655       3.270       0.615       0.200       3.074    A|185:O(THR)=A|186:C(HIS)
       2.847       3.460       0.613       0.200       3.064    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.690       3.300       0.610       0.200       3.050    A|242:CB(THR)=A|243:N(VAL)
       3.232       3.840       0.608       0.200       3.040    A|10:CG(PRO)=A|11:CD(PRO)
       2.732       3.340       0.608       0.200       3.039    B|222:O=CD2 (PHE)
       2.764       3.370       0.606       0.200       3.031    B|187:C=CD (PRO)
       2.965       3.570       0.605       0.200       3.027    A|100:CA(PRO)=A|101:CD(PRO)
       2.936       3.540       0.604       0.200       3.021    A|230:CB=CE (LYS)
       2.619       3.220       0.601       0.200       3.006    A|10:O(PRO)=A|11:CA(PRO)
 

  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)
             6.27                B|178:O (GLU)        
             4.94                B|207:C (ILE)        
             4.83                B|178:CB (GLU)       
             4.70                B|207:CG1 (ILE)      
             4.62                A|183:CB (SER)       
             4.18                B|207:CD1 (ILE)      
             4.00                A|156:N (ASP)        
             3.98                B|156:N (ASP)        
             3.90                A|183:OG (SER)       
             3.82                B|207:CA (ILE)       
             3.67                B|207:O (ILE)        
             3.50                A|283:NZ (LYS)       
             3.30                B|283:NZ (LYS)       
             3.27                B|207:CG2 (ILE)      
             3.23                B|207:CB (ILE)       
             3.02                A|7:C (THR)          
             3.01                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
            98.43                B|35:CG (GLN)        
            98.43                A|35:CG (GLN)        
            94.73                B|154:CG2 (THR)      
            94.73                A|154:CG2 (THR)      
            90.83                B|177:NE2 (GLN)      
            90.83                A|177:NE2 (GLN)      
            89.32                B|35:OE1 (GLN)       
            89.32                A|35:OE1 (GLN)       
            89.30                B|177:OE1 (GLN)      
            89.30                A|177:OE1 (GLN)      
            89.00                A|234:CG (LYS)       
            89.00                B|234:CG (LYS)       
            87.88                B|104:CD2 (LEU)      
            87.88                A|104:CD2 (LEU)      
            87.70                B|22:CG (LYS)        
            87.70                A|22:CG (LYS)        
            87.06                A|154:OG1 (THR)      
            87.06                B|154:OG1 (THR)      
            86.74                B|104:CD1 (LEU)      
            86.74                A|104:CD1 (LEU)      
            85.80                A|260:CG (MET)       
            85.80                B|260:CG (MET)       
            83.39                B|26:OE2 (GLU)       
            83.39                A|26:OE2 (GLU)       
            82.66                A|234:CD (LYS)       
            82.66                B|234:CD (LYS)       
            81.15                B|22:CE (LYS)        
            81.15                A|22:CE (LYS)        
            80.76                B|181:OE1 (GLU)      
            80.76                A|181:OE1 (GLU)      
            77.80                B|260:CE (MET)       
            77.80                A|260:CE (MET)       
            77.20                B|26:OE1 (GLU)       
            77.20                A|26:OE1 (GLU)       
            77.05                A|181:CD (GLU)       
            77.05                B|181:CD (GLU)       
            71.48                B|35:NE2 (GLN)       
            71.48                A|35:NE2 (GLN)       
            71.01                B|178:OE2 (GLU)      
            70.75                A|7:O (THR)          
            70.11                B|234:NZ (LYS)       
            70.11                A|234:NZ (LYS)       
            69.18                A|63:OE1 (GLN)       
            69.18                B|63:OE1 (GLN)       
            66.73                B|178:CD (GLU)       
            64.39                A|234:CE (LYS)       
            64.39                B|234:CE (LYS)       
            63.90                A|183:O (SER)        
            63.17                B|178:OE1 (GLU)      
            61.73                B|63:NE2 (GLN)       
            61.73                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.572
        35.8     A|90:CG(PRO)        
        27.5     A|38:CB(PRO)        
        23.5     B|9:NH2(ARG)        
        19.9     A|187:CD(PRO)       
        19.1     A|90:C(PRO)         
        18.3     A|90:O(PRO)         
        17.8     A|186:C(HIS)        
        15.2     A|186:O(HIS)        
        15.2     A|187:N(PRO)        
        14.9     A|90:CB(PRO)        
        14.7     B|215:C(LEU)        
        14.6     A|87:O(PRO)         
        14.0     B|222:O(PHE)        
        13.7     A|89:CG(GLU)        
        13.5     A|90:CD(PRO)        
        13.1     B|90:CG(PRO)        
        12.7     A|187:CA(PRO)       
        12.3     A|90:CA(PRO)        
        12.1     A|217:O(GLU)        
        12.0     B|215:O(LEU)        
        11.8     A|86:O(ASP)         
        11.7     B|9:CG(ARG)         
        11.6     A|89:CD(GLU)        
        10.9     B|9:CA(ARG)         
        10.8     A|38:CG(PRO)        
        10.8     B|215:CA(LEU)       
        10.5     B|9:CZ(ARG)         
        10.5     B|90:CB(PRO)        
        10.5     A|86:CA(ASP)        
        10.4     A|186:CA(HIS)       
        10.4     A|205:N(GLN)        
        10.4     A|86:N(ASP)         
        10.3     A|89:OE2(GLU)       
        10.3     B|218:O(GLU)        
        10.1     B|89:CA(GLU)        
        10.0     B|90:CD(PRO)        
         9.9     A|10:CD(PRO)        
         9.7     B|93:O(LEU)         
         9.5     A|215:CD2(LEU)      
         9.4     B|214:O(SER)        
         9.4     A|85:C(ASN)         
         9.4     B|205:N(GLN)        
         9.2     A|87:C(PRO)         
         9.1     B|9:CB(ARG)         
         9.1     B|122:N(LYS)        
         9.0     B|215:CB(LEU)       
         9.0     B|186:C(HIS)        
         8.8     A|204:O(ILE)        
         8.6     B|187:CA(PRO)       
         8.6     B|9:CD(ARG)         
         8.5     B|18:CA(VAL)        
         8.5     A|89:CA(GLU)        
         8.5     A|205:CA(GLN)       
         8.4     A|187:C(PRO)        
         8.4     A|204:C(ILE)        
         8.1     B|122:CA(LYS)       
         8.1     A|204:CG2(ILE)      
         8.0     A|86:OD1(ASP)       
         7.9     A|86:CG(ASP)        
         7.9     B|186:CA(HIS)       
         7.7     B|204:C(ILE)        
         7.6     B|204:O(ILE)        
         7.6     B|89:C(GLU)         
         7.6     B|219:O(THR)        
         7.5     B|187:CD(PRO)       
         7.4     B|187:N(PRO)        
         7.3     B|19:CD(PRO)        
         7.3     B|216:N(PRO)        
         7.2     A|188:N(VAL)        
         7.1     B|218:N(GLU)        
         7.1     B|243:CG1(VAL)      
         7.1     A|242:O(THR)        
         7.0     B|155:C(TRP)        
         7.0     A|89:N(GLU)         
         6.9     B|219:CB(THR)       
         6.8     A|185:C(THR)        
         6.8     A|242:C(THR)        
         6.8     A|85:O(ASN)         
         6.7     B|86:CB(ASP)        
         6.7     B|185:O(THR)        
         6.6     A|11:CD(PRO)        
         6.6     A|216:O(PRO)        
         6.6     A|215:CA(LEU)       
         6.6     B|86:CA(ASP)        
         6.5     B|186:O(HIS)        
         6.5     B|10:CA(PRO)        
         6.4     A|216:C(PRO)        
         6.4     A|91:N(SER)         
         6.4     B|222:C(PHE)        
         6.3     B|185:C(THR)        
         6.3     B|223:CB(MET)       
         6.2     B|10:CD(PRO)        
         6.1     B|90:CA(PRO)        
         6.1     A|10:CA(PRO)        
         6.1     A|218:C(GLU)        
         6.0     A|37:CA(ARG)        
         6.0     A|216:CD(PRO)       
         6.0     B|247:CD1(LEU)      
         6.0     B|121:C(GLN)        
         5.9     B|187:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
