 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0124       0.632      3768.71       0.799
     ANGL bond angles (degs)        6406       2.000        1.52       0.950     11554.90       1.804
     TORS split-harmonic tors       1049       0.000       23.55       1.505         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.55                  3262.86       3.110
     TRIG.onal planes (angs)         110       2.000      0.0120       0.601        79.59       0.724
     PLAN general plane (angs)       666       5.000      0.0198       0.992      3275.61       4.918
     BCORrelations (angs*2)         4718      20.000       1.575       0.269      6818.19       1.445
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5251       4.000                             38729.92
     CHIRAL (gelly semiharmon)       584       5.000                                30.78
     SIM similarity restraint for NCS and/or TARGET                               7381.19
     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                           3.87 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond lengths. Worst is     8.1 sigs     1.90 Angs B|90:CB=CG (PRO)
 WARNING:        16 bond angles.  Worst is     7.4 sigs   140.25 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     7.8 sigs     1.96 Angs A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556

 Weighted rms      0.0124         1.520  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.898       1.495      -0.403       0.050      -8.066    B|90:CB=CG (PRO)
       1.714       1.506      -0.208       0.039      -5.342    A|187:CB=CG (PRO)
       1.392       1.515       0.123       0.025       4.930    B|9:CG=CD (ARG)
       1.429       1.535       0.106       0.022       4.837    B|9:CA=CB (ARG)
       1.392       1.521       0.129       0.027       4.781    B|9:CB=CG (ARG)
       1.639       1.535      -0.104       0.022      -4.744    B|89:CA=CB (GLU)
       1.643       1.525      -0.118       0.026      -4.551    B|215:CA=C (LEU)
       1.700       1.495      -0.205       0.050      -4.095    B|187:CB=CG (PRO)
       1.630       1.502      -0.128       0.033      -3.888    B|187:CG=CD (PRO)
       1.385       1.459       0.074       0.020       3.708    A|91:N=CA (SER)
       1.605       1.531      -0.074       0.020      -3.692    B|187:CA=CB (PRO)
       1.617       1.525      -0.092       0.026      -3.525    A|186:CA=C (HIS)
       1.417       1.336      -0.081       0.023      -3.503    A|185:C(THR)=A|186:N(HIS)
       1.621       1.521      -0.100       0.029      -3.460    B|215:CB=CG (LEU)
       1.610       1.525      -0.085       0.026      -3.256    B|186:CA=C (HIS)
       1.264       1.336       0.072       0.023       3.113    A|90:C(PRO)=A|91:N(SER)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     140.253     121.700     -18.553       2.500      -7.421    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      98.421     113.400      14.979       2.200       6.809    B|9:CA=CB=CG (ARG)
      97.738     111.800      14.062       2.100       6.696    B|9:CG=CD=NE (ARG)
     142.396     127.000     -15.396       2.400      -6.415    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     134.625     117.100     -17.525       2.800      -6.259    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      94.160     111.000      16.840       2.700       6.237    B|218:N=CA=C (GLU)
     136.912     121.700     -15.212       2.500      -6.085    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      95.225     111.000      15.775       2.700       5.843    A|186:N=CA=C (HIS)
      95.397     111.000      15.603       2.700       5.779    B|185:N=CA=C (THR)
     121.714     110.400     -11.314       2.000      -5.657    B|89:CB=CA=C (GLU)
      97.956     112.000      14.044       2.500       5.618    A|90:CB=CA=C (PRO)
     100.927     110.600       9.673       1.800       5.374    B|94:N=CA=CB (GLU)
     120.380     110.200     -10.180       1.900      -5.358    B|215:CB=CA=C (LEU)
     111.048     121.100      10.052       1.900       5.290    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     125.102     111.000     -14.102       2.700      -5.223    B|122:N=CA=C (LYS)
     127.244     115.300     -11.944       2.300      -5.193    B|215:CA=CB=CG (LEU)
      94.527     104.000       9.473       1.900       4.986    A|90:CA=CB=CG (PRO)
      99.160     112.100      12.940       2.600       4.977    A|90:N=CA=C (PRO)
      97.631     111.000      13.369       2.700       4.952    B|222:N=CA=C (PHE)
     123.812     111.000     -12.812       2.700      -4.745    B|86:N=CA=C (ASP)
     133.553     121.700     -11.853       2.500      -4.741    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     130.263     117.100     -13.163       2.800      -4.701    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.262     111.600     -12.662       2.700      -4.690    B|185:CB=CA=C (THR)
      97.467     102.600       5.133       1.100       4.667    A|187:N=CA=CB (PRO)
     102.227     110.600       8.373       1.800       4.652    B|205:N=CA=CB (GLN)
     133.144     121.700     -11.444       2.500      -4.578    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     133.112     121.700     -11.412       2.500      -4.565    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     112.442     121.100       8.658       1.900       4.557    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.020     121.700     -11.320       2.500      -4.528    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
      98.812     111.000      12.188       2.700       4.514    B|155:N=CA=C (TRP)
     110.756     120.600       9.844       2.200       4.474    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.641     110.600       7.959       1.800       4.421    A|205:N=CA=CB (GLN)
     100.772     112.100      11.328       2.600       4.357    A|216:N=CA=C (PRO)
     100.505     111.600      11.095       2.600       4.267    B|9:CB=CG=CD (ARG)
     123.275     110.500     -12.775       3.000      -4.258    B|104:CD1=CG=CD2 (LEU)
     125.635     119.300      -6.335       1.500      -4.223    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     132.087     121.700     -10.387       2.500      -4.155    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.408     111.500       9.092       2.200       4.133    B|188:N=CA=CB (VAL)
      99.871     111.000      11.129       2.700       4.122    A|86:N=CA=C (ASP)
     128.633     117.100     -11.533       2.800      -4.119    B|89:CA(GLU)=B|89:C(GLU)=B|90:N(PRO)
     111.526     120.100       8.574       2.100       4.083    B|89:CA=C=O (GLU)
     113.481     121.100       7.619       1.900       4.010    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     128.314     117.100     -11.214       2.800      -4.005    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     100.320     111.000      10.680       2.700       3.956    A|242:N=CA=C (THR)
     121.593     111.000     -10.593       2.700      -3.923    A|147:N=CA=C (LYS)
     131.277     121.700      -9.577       2.500      -3.831    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.266     121.700      -9.566       2.500      -3.826    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     108.829     117.200       8.371       2.200       3.805    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     103.969     114.200      10.231       2.700       3.789    A|13:CB=CG=CD (GLU)
     100.814     111.000      10.186       2.700       3.773    A|37:N=CA=C (ARG)
     121.184     111.000     -10.184       2.700      -3.772    B|147:N=CA=C (LYS)
     100.830     111.000      10.170       2.700       3.767    B|204:N=CA=C (ILE)
      98.782     103.300       4.518       1.200       3.765    A|38:N=CA=CB (PRO)
     106.231     111.500       5.269       1.400       3.764    A|187:CA=N=CD (PRO)
     131.087     121.700      -9.387       2.500      -3.755    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     131.019     121.700      -9.319       2.500      -3.728    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.941     121.700      -9.241       2.500      -3.696    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.896     121.700      -9.196       2.500      -3.679    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.442     113.400      -8.042       2.200      -3.655    B|120:CA=CB=CG (ASP)
     103.125     110.400       7.275       2.000       3.637    A|13:CB=CA=C (GLU)
     117.103     110.600      -6.503       1.800      -3.613    A|9:N=CA=CB (ARG)
     117.118     111.000      -6.118       1.700      -3.599    B|215:CB=CG=CD2 (LEU)
     129.816     122.300      -7.516       2.100      -3.579    A|87:C(PRO)=A|88:N(GLY)=A|88:CA(GLY)
      99.024     103.300       4.276       1.200       3.563    B|187:N=CA=CB (PRO)
     104.311     110.600       6.289       1.800       3.494    A|218:N=CA=CB (GLU)
     101.593     111.000       9.407       2.700       3.484    B|37:N=CA=C (ARG)
     124.524     119.300      -5.224       1.500      -3.483    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     130.394     121.700      -8.694       2.500      -3.478    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     126.761     117.100      -9.661       2.800      -3.450    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     130.311     121.700      -8.611       2.500      -3.444    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     130.311     121.700      -8.611       2.500      -3.444    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     120.945     113.400      -7.545       2.200      -3.430    A|234:CA=CB=CG (LYS)
      99.214     103.300       4.086       1.200       3.405    A|87:N=CA=CB (PRO)
     105.044     114.200       9.156       2.700       3.391    B|94:CB=CG=CD (GLU)
     101.861     111.000       9.139       2.700       3.385    A|204:N=CA=C (ILE)
     126.497     117.100      -9.397       2.800      -3.356    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     116.669     110.300      -6.369       1.900      -3.352    A|154:N=CA=CB (THR)
     129.986     121.700      -8.286       2.500      -3.314    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.963     121.700      -8.263       2.500      -3.305    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.991     110.400      -6.591       2.000      -3.296    B|146:CB=CA=C (GLU)
     103.835     110.400       6.565       2.000       3.283    B|208:N=CA=CB (LEU)
     120.463     111.600      -8.863       2.700      -3.283    B|7:CB=CA=C (THR)
      99.366     103.300       3.934       1.200       3.278    B|90:N=CA=CB (PRO)
     103.863     110.400       6.537       2.000       3.268    A|220:CB=CA=C (MET)
     112.362     120.200       7.838       2.400       3.266    B|90:CA=C=O (PRO)
     126.154     117.100      -9.054       2.800      -3.233    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     129.762     121.700      -8.062       2.500      -3.225    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     116.444     111.000      -5.444       1.700      -3.202    B|104:CB=CG=CD1 (LEU)
     106.357     113.400       7.043       2.200       3.201    A|86:CA=CB=CG (ASP)
     129.677     121.700      -7.977       2.500      -3.191    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     119.020     113.600      -5.420       1.700      -3.188    A|186:CA=CB=CG (HIS)
     129.595     121.700      -7.895       2.500      -3.158    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     102.487     111.000       8.513       2.700       3.153    A|93:N=CA=C (LEU)
     119.494     111.000      -8.494       2.700      -3.146    B|9:N=CA=C (ARG)
     104.947     110.600       5.653       1.800       3.141    B|121:N=CA=CB (GLN)
     113.562     120.100       6.538       2.100       3.113    B|215:CA=C=O (LEU)
     107.343     111.700       4.357       1.400       3.112    B|187:CA=N=CD (PRO)
     129.454     121.700      -7.754       2.500      -3.101    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     102.633     111.000       8.367       2.700       3.099    B|93:N=CA=C (LEU)
     127.918     123.600      -4.318       1.400      -3.084    B|184:CD=NE=CZ (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       5.009      90.000      84.991      20.000       4.250    B|81:CA=CB=CG=CD1 (PHE)
       5.626      90.000      84.374      20.000       4.219    A|81:CA=CB=CG=CD1 (PHE)
    -119.858     -60.000      59.858      15.000       3.991    A|181:N=CA=CB=CG (GLU)
    -119.793     -60.000      59.793      15.000       3.986    B|184:CB=CG=CD=NE (ARG)
      10.452      90.000      79.548      20.000       3.977    B|53:CA=CB=CG=CD1 (TRP)
     120.577     180.000      59.423      15.000       3.962    B|154:N=CA=CB=CG2 (THR)
     120.584     180.000      59.416      15.000       3.961    B|260:CA=CB=CG=SD (MET)
      11.394      90.000      78.606      20.000       3.930    A|53:CA=CB=CG=CD1 (TRP)
    -121.396    -180.000     -58.604      15.000      -3.907    A|58:CA=CB=CG=CD2 (LEU)
     121.900     180.000      58.100      15.000       3.873    B|57:N=CA=CB=CG2 (ILE)
      13.748      90.000      76.252      20.000       3.813    A|139:CA=CB=CG=CD1 (TYR)
      14.390      90.000      75.610      20.000       3.780    B|139:CA=CB=CG=CD1 (TYR)
     116.018      60.000     -56.018      15.000      -3.735    B|220:CA=CB=CG=SD (MET)
    -115.906     -60.000      55.906      15.000       3.727    A|184:CB=CG=CD=NE (ARG)
    -124.190    -180.000     -55.810      15.000      -3.721    B|9:CB=CG=CD=NE (ARG)
    -125.319    -180.000     -54.681      15.000      -3.645    A|106:CA=CB=CG=CD (LYS)
     125.665     180.000      54.335      15.000       3.622    A|111:CA=CB=CG=CD2 (LEU)
     125.872     180.000      54.128      15.000       3.609    B|289:CA=CB=CG=CD2 (LEU)
    -126.229    -180.000     -53.771      15.000      -3.585    B|287:N=CA=CB=SG (CYS)
     126.318     180.000      53.682      15.000       3.579    A|289:CA=CB=CG=CD2 (LEU)
    -113.470     -60.000      53.470      15.000       3.565    B|9:N=CA=CB=CG (ARG)
    -126.723    -180.000     -53.277      15.000      -3.552    A|223:N=CA=CB=CG (MET)
    -113.091     -60.000      53.091      15.000       3.539    A|93:CA=CB=CG=CD2 (LEU)
    -127.073    -180.000     -52.927      15.000      -3.528    A|287:N=CA=CB=SG (CYS)
     112.793      60.000     -52.793      15.000      -3.520    B|217:N=CA=CB=CG (GLU)
     127.755     180.000      52.245      15.000       3.483    B|111:CA=CB=CG=CD2 (LEU)
     128.158     180.000      51.842      15.000       3.456    A|204:N=CA=CB=CG2 (ILE)
    -111.838     -60.000      51.838      15.000       3.456    A|220:N=CA=CB=CG (MET)
    -158.328     -90.000      68.328      20.000       3.416    A|186:CA=CB=CG=ND1 (HIS)
    -128.764    -180.000     -51.236      15.000      -3.416    A|289:N=CA=CB=CG (LEU)
    -111.161     -60.000      51.161      15.000       3.411    B|31:N=CA=CB=CG (LEU)
    -129.141    -180.000     -50.859      15.000      -3.391    B|182:CA=CB=CG=CD2 (LEU)
    -129.210    -180.000     -50.790      15.000      -3.386    B|289:N=CA=CB=CG (LEU)
    -129.495    -180.000     -50.505      15.000      -3.367    A|182:CA=CB=CG=CD2 (LEU)
       9.677      60.000      50.323      15.000       3.355    B|230:CG=CD=CE=NZ (LYS)
     129.922     180.000      50.078      15.000       3.339    B|94:CA=CB=CG=CD (GLU)
    -109.782     -60.000      49.782      15.000       3.319    B|12:N=CA=CB=CG (LEU)
    -130.621    -180.000     -49.379      15.000      -3.292    A|60:N=CA=CB=CG (MET)
    -130.683    -180.000     -49.317      15.000      -3.288    B|242:N=CA=CB=CG2 (THR)
     130.791     180.000      49.209      15.000       3.281    B|217:CA=CB=CG=CD (GLU)
     131.072     180.000      48.928      15.000       3.262    A|89:CA=CB=CG=CD (GLU)
    -108.872     -60.000      48.872      15.000       3.258    A|206:CB=CG=CD=CE (LYS)
    -131.409    -180.000     -48.591      15.000      -3.239    B|58:CA=CB=CG=CD2 (LEU)
    -131.409    -180.000     -48.591      15.000      -3.239    B|60:N=CA=CB=CG (MET)
     -11.443     -60.000     -48.557      15.000      -3.237    B|31:CA=CB=CG=CD2 (LEU)
    -108.376     -60.000      48.376      15.000       3.225    B|209:N=CA=CB=CG (GLU)
      11.782      60.000      48.218      15.000       3.215    B|215:N=CA=CB=CG (LEU)
    -131.801    -180.000     -48.199      15.000      -3.213    B|275:CA=CB=CG=CD (ARG)
    -132.012    -180.000     -47.988      15.000      -3.199    A|275:CA=CB=CG=CD (ARG)
     107.981      60.000     -47.981      15.000      -3.199    B|122:CG=CD=CE=NZ (LYS)
     107.887      60.000     -47.887      15.000      -3.192    B|209:CA=CB=CG=CD (GLU)
    -107.854     -60.000      47.854      15.000       3.190    A|209:N=CA=CB=CG (GLU)
    -107.828     -60.000      47.828      15.000       3.189    B|206:CB=CG=CD=CE (LYS)
      12.538      60.000      47.462      15.000       3.164    A|230:CB=CG=CD=CE (LYS)
     132.725     180.000      47.275      15.000       3.152    A|94:CA=CB=CG=CD (GLU)
    -107.123     -60.000      47.123      15.000       3.142    B|181:CA=CB=CG=CD (GLU)
     106.960      60.000     -46.960      15.000      -3.131    A|209:CA=CB=CG=CD (GLU)
     106.861      60.000     -46.861      15.000      -3.124    B|234:CG=CD=CE=NZ (LYS)
    -106.812     -60.000      46.812      15.000       3.121    B|41:CA=CB=CG=CD2 (LEU)
     133.481     180.000      46.519      15.000       3.101    A|234:N=CA=CB=CG (LYS)
    -105.889     -60.000      45.889      15.000       3.059    A|41:CA=CB=CG=CD2 (LEU)
    -105.746     -60.000      45.746      15.000       3.050    B|181:N=CA=CB=CG (GLU)
     105.525      60.000     -45.525      15.000      -3.035    A|147:CA=CB=CG=CD (LYS)
    -134.561    -180.000     -45.439      15.000      -3.029    A|234:CA=CB=CG=CD (LYS)
    -134.800    -180.000     -45.200      15.000      -3.013    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       5.915    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.088       0.020       4.421    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.088       0.020       4.407    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.079       0.020       3.957    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.064       0.020       3.176    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       1.957       3.520       1.563       0.200       7.815    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.936       3.440       1.504       0.200       7.522    A|90:O=CG (PRO)
       2.475       3.670       1.195       0.200       5.977    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.198       3.370       1.172       0.200       5.861    A|90:C=CG (PRO)
       2.394       3.520       1.126       0.200       5.632    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.965       3.040       1.075       0.200       5.375    B|214:O(SER)=B|215:O(LEU)
       2.807       3.880       1.073       0.200       5.364    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.025       3.040       1.015       0.200       5.074    B|219:O(THR)=B|222:O(PHE)
       2.489       3.470       0.981       0.200       4.907    B|218:O(GLU)=B|219:CB(THR)
       2.472       3.440       0.968       0.200       4.840    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.919       3.860       0.941       0.200       4.704    A|201:CG(LYS)=A|220:CE(MET)
       2.504       3.440       0.936       0.200       4.678    B|222:O(PHE)=B|223:CB(MET)
       2.621       3.540       0.919       0.200       4.593    A|204:CG2(ILE)=A|205:N(GLN)
       2.652       3.570       0.918       0.200       4.588    B|18:CA(VAL)=B|19:CD(PRO)
       2.924       3.840       0.916       0.200       4.581    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.945       3.840       0.895       0.200       4.477    B|19:CG(PRO)=B|170:CA(GLY)
       2.391       3.270       0.879       0.200       4.396    A|86:O(ASP)=A|87:C(PRO)
       2.795       3.670       0.875       0.200       4.376    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.649       3.520       0.871       0.200       4.353    A|187:CD(PRO)=A|188:N(VAL)
       2.580       3.440       0.860       0.200       4.300    A|214:O(SER)=A|216:CD(PRO)
       2.182       3.040       0.858       0.200       4.290    A|86:O(ASP)=A|87:O(PRO)
       3.023       3.880       0.857       0.200       4.286    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.335       3.190       0.855       0.200       4.276    A|186:O(HIS)=A|187:CD(PRO)
       2.200       3.040       0.840       0.200       4.200    B|185:O(THR)=B|186:O(HIS)
       2.682       3.520       0.838       0.200       4.188    B|184:CG=NH1 (ARG)
       3.031       3.860       0.829       0.200       4.147    A|187:CD(PRO)=A|188:CG2(VAL)
       2.448       3.270       0.822       0.200       4.110    A|185:C(THR)=A|186:O(HIS)
       2.705       3.520       0.815       0.200       4.073    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       3.029       3.840       0.811       0.200       4.053    B|86:CB(ASP)=B|90:CD(PRO)
       3.032       3.840       0.808       0.200       4.039    B|89:CG(GLU)=B|90:CD(PRO)
       2.743       3.540       0.797       0.200       3.984    B|204:CG2(ILE)=B|205:N(GLN)
       2.646       3.440       0.794       0.200       3.969    A|93:O(LEU)=A|94:CB(GLU)
       3.076       3.860       0.784       0.200       3.921    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.256       3.040       0.784       0.200       3.920    A|216:O(PRO)=A|217:O(GLU)
       2.820       3.600       0.780       0.200       3.901    A|89:CA(GLU)=A|90:CA(PRO)
       2.597       3.370       0.773       0.200       3.865    A|90:C=CD (PRO)
       2.271       3.040       0.769       0.200       3.846    A|85:O(ASN)=A|86:OD1(ASP)
       3.075       3.840       0.765       0.200       3.826    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.829       3.590       0.761       0.200       3.804    A|215:CA=CD2 (LEU)
       2.824       3.570       0.746       0.200       3.731    A|37:CA(ARG)=A|38:CD(PRO)
       2.527       3.270       0.743       0.200       3.717    B|214:O(SER)=B|215:C(LEU)
       2.081       2.820       0.739       0.200       3.697    A|87:O(PRO)=A|89:N(GLU)
       2.784       3.520       0.736       0.200       3.682    B|9:N(ARG)=B|10:CD(PRO)
       2.934       3.670       0.736       0.200       3.680    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.792       3.520       0.728       0.200       3.641    A|9:N(ARG)=A|10:CD(PRO)
       2.814       3.540       0.726       0.200       3.629    B|122:CB=CE (LYS)
       2.865       3.590       0.725       0.200       3.627    A|111:CA=CD1 (LEU)
       2.873       3.590       0.717       0.200       3.585    B|111:CA=CD1 (LEU)
       2.755       3.470       0.715       0.200       3.573    A|87:O(PRO)=A|89:CA(GLU)
       2.476       3.190       0.714       0.200       3.571    A|90:O=CB (PRO)
       2.660       3.370       0.710       0.200       3.548    A|187:C=CD (PRO)
       2.033       2.740       0.707       0.200       3.537    B|14:OH(TYR)=B|166:OE2(GLU)
       2.336       3.040       0.704       0.200       3.520    B|92:O(GLY)=B|93:O(LEU)
       2.037       2.740       0.703       0.200       3.514    A|14:OH(TYR)=A|166:OE2(GLU)
       2.570       3.270       0.700       0.200       3.500    A|85:O(ASN)=A|86:CG(ASP)
       2.571       3.270       0.699       0.200       3.495    B|93:O(LEU)=B|94:C(GLU)
       2.578       3.270       0.692       0.200       3.459    A|217:O(GLU)=A|218:C(GLU)
       2.660       3.350       0.690       0.200       3.452    A|85:CG(ASN)=A|86:N(ASP)
       3.200       3.880       0.680       0.200       3.399    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.188       3.860       0.672       0.200       3.360    A|215:CD2(LEU)=A|220:CG(MET)
       2.919       3.590       0.671       0.200       3.357    B|31:CA=CD2 (LEU)
       2.791       3.460       0.669       0.200       3.347    A|57:O=CG2 (ILE)
       2.681       3.350       0.669       0.200       3.346    A|87:C(PRO)=A|89:N(GLU)
       2.722       3.390       0.668       0.200       3.341    B|57:C=CG2 (ILE)
       2.786       3.440       0.654       0.200       3.270    B|155:O(TRP)=B|156:CB(ASP)
       2.936       3.590       0.654       0.200       3.268    A|289:CA=CD1 (LEU)
       2.389       3.040       0.651       0.200       3.256    A|242:O(THR)=A|243:O(VAL)
       2.622       3.270       0.648       0.200       3.241    A|90:O(PRO)=A|91:C(SER)
       3.193       3.840       0.647       0.200       3.234    A|10:CD(PRO)=A|11:CD(PRO)
       2.924       3.570       0.646       0.200       3.232    B|37:CA(ARG)=B|38:CD(PRO)
       2.930       3.570       0.640       0.200       3.199    A|18:CA(VAL)=A|19:CD(PRO)
       2.886       3.520       0.634       0.200       3.172    B|146:CG(GLU)=B|149:ND1(HIS)
       2.956       3.590       0.634       0.200       3.172    B|289:CA=CD1 (LEU)
       3.214       3.840       0.626       0.200       3.130    B|86:CB(ASP)=B|90:CG(PRO)
       2.416       3.040       0.624       0.200       3.122    B|203:O(GLU)=B|204:O(ILE)
       2.967       3.590       0.623       0.200       3.113    B|12:CA=CD2 (LEU)
       2.839       3.460       0.621       0.200       3.107    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.970       3.590       0.620       0.200       3.100    B|104:CA=CD1 (LEU)
       2.601       3.220       0.619       0.200       3.096    A|86:CA=OD1 (ASP)
       3.247       3.860       0.613       0.200       3.066    A|34:CB(PHE)=A|93:CD1(LEU)
       2.312       2.920       0.608       0.200       3.038    B|218:N=O (GLU)
       2.964       3.570       0.606       0.200       3.030    A|86:CA(ASP)=A|87:CD(PRO)
       2.838       3.440       0.602       0.200       3.010    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
 

  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)
             6.29                B|178:O (GLU)        
             5.00                B|207:C (ILE)        
             4.73                B|178:CB (GLU)       
             4.65                A|183:CB (SER)       
             4.65                B|207:CG1 (ILE)      
             4.34                A|283:NZ (LYS)       
             4.26                B|207:CD1 (ILE)      
             4.25                B|283:NZ (LYS)       
             4.14                B|207:O (ILE)        
             4.04                A|156:N (ASP)        
             4.02                B|156:N (ASP)        
             3.96                A|183:OG (SER)       
             3.92                B|207:CA (ILE)       
             3.24                B|207:CB (ILE)       
             3.23                B|207:CG2 (ILE)      
             3.10                A|7:C (THR)          
             3.04                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)        
            94.76                B|154:CG2 (THR)      
            94.76                A|154:CG2 (THR)      
            90.71                A|177:NE2 (GLN)      
            90.71                B|177:NE2 (GLN)      
            89.42                B|35:OE1 (GLN)       
            89.42                A|35:OE1 (GLN)       
            89.23                B|177:OE1 (GLN)      
            89.23                A|177:OE1 (GLN)      
            89.05                B|234:CG (LYS)       
            89.05                A|234:CG (LYS)       
            87.92                B|22:CG (LYS)        
            87.92                A|22:CG (LYS)        
            87.66                A|104:CD2 (LEU)      
            87.66                B|104:CD2 (LEU)      
            86.70                B|154:OG1 (THR)      
            86.70                A|154:OG1 (THR)      
            86.67                B|104:CD1 (LEU)      
            86.67                A|104:CD1 (LEU)      
            85.77                B|260:CG (MET)       
            85.77                A|260:CG (MET)       
            83.20                B|26:OE2 (GLU)       
            83.20                A|26:OE2 (GLU)       
            82.70                A|234:CD (LYS)       
            82.70                B|234:CD (LYS)       
            81.52                B|22:CE (LYS)        
            81.52                A|22:CE (LYS)        
            80.40                A|181:OE1 (GLU)      
            80.40                B|181:OE1 (GLU)      
            77.79                B|260:CE (MET)       
            77.79                A|260:CE (MET)       
            77.31                B|26:OE1 (GLU)       
            77.31                A|26:OE1 (GLU)       
            75.94                B|181:CD (GLU)       
            75.94                A|181:CD (GLU)       
            71.31                B|35:NE2 (GLN)       
            71.31                A|35:NE2 (GLN)       
            71.16                B|178:OE2 (GLU)      
            69.13                A|7:O (THR)          
            68.88                A|234:NZ (LYS)       
            68.88                B|234:NZ (LYS)       
            67.32                B|63:OE1 (GLN)       
            67.32                A|63:OE1 (GLN)       
            67.00                B|178:CD (GLU)       
            64.30                A|234:CE (LYS)       
            64.30                B|234:CE (LYS)       
            63.82                A|183:O (SER)        
            62.89                B|178:OE1 (GLU)      
            61.87                B|63:NE2 (GLN)       
            61.87                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.527
        31.4     A|90:CG(PRO)        
        23.2     A|38:CB(PRO)        
        19.7     A|90:O(PRO)         
        19.4     A|90:C(PRO)         
        19.3     B|9:NH2(ARG)        
        18.9     A|187:CD(PRO)       
        16.9     A|186:C(HIS)        
        14.3     A|186:O(HIS)        
        14.0     A|187:N(PRO)        
        13.6     B|222:O(PHE)        
        13.3     B|215:C(LEU)        
        13.2     A|87:O(PRO)         
        12.4     A|90:CB(PRO)        
        12.1     A|187:CA(PRO)       
        12.0     A|90:CD(PRO)        
        12.0     B|9:CG(ARG)         
        11.9     A|90:CA(PRO)        
        11.9     A|217:O(GLU)        
        11.9     A|86:O(ASP)         
        11.6     A|89:CG(GLU)        
        11.4     B|90:CG(PRO)        
        11.1     B|9:CA(ARG)         
        11.1     B|215:O(LEU)        
        10.9     B|89:CA(GLU)        
        10.8     A|186:CA(HIS)       
        10.8     B|215:CA(LEU)       
        10.6     B|90:CD(PRO)        
         9.9     A|86:N(ASP)         
         9.9     A|205:N(GLN)        
         9.7     B|218:O(GLU)        
         9.4     B|214:O(SER)        
         9.4     B|215:CB(LEU)       
         9.4     B|9:CB(ARG)         
         9.3     A|215:CD2(LEU)      
         9.3     B|187:CA(PRO)       
         9.3     B|9:CZ(ARG)         
         9.3     A|86:CA(ASP)        
         9.2     B|93:O(LEU)         
         9.2     A|89:CA(GLU)        
         9.2     A|85:C(ASN)         
         9.0     A|10:CD(PRO)        
         9.0     B|205:N(GLN)        
         8.9     A|87:C(PRO)         
         8.8     B|122:N(LYS)        
         8.8     A|38:CG(PRO)        
         8.6     B|90:CB(PRO)        
         8.6     A|89:CD(GLU)        
         8.5     A|204:O(ILE)        
         8.4     B|9:CD(ARG)         
         8.2     A|205:CA(GLN)       
         8.1     A|187:C(PRO)        
         8.1     A|204:C(ILE)        
         7.8     B|122:CA(LYS)       
         7.8     B|18:CA(VAL)        
         7.7     A|204:CG2(ILE)      
         7.6     B|186:C(HIS)        
         7.4     B|204:C(ILE)        
         7.3     A|188:N(VAL)        
         7.2     B|89:C(GLU)         
         7.2     A|86:OD1(ASP)       
         7.2     B|219:O(THR)        
         7.2     B|204:O(ILE)        
         7.2     B|186:CA(HIS)       
         7.1     A|185:C(THR)        
         7.0     B|218:N(GLU)        
         7.0     B|155:C(TRP)        
         7.0     B|243:CG1(VAL)      
         7.0     B|219:CB(THR)       
         7.0     A|86:CG(ASP)        
         6.8     B|185:O(THR)        
         6.8     B|186:O(HIS)        
         6.8     A|85:O(ASN)         
         6.7     B|187:N(PRO)        
         6.7     A|89:N(GLU)         
         6.7     B|86:CA(ASP)        
         6.5     A|215:CA(LEU)       
         6.5     A|91:N(SER)         
         6.5     A|186:N(HIS)        
         6.5     A|216:C(PRO)        
         6.4     A|242:C(THR)        
         6.4     B|216:N(PRO)        
         6.4     B|185:C(THR)        
         6.4     B|222:C(PHE)        
         6.3     B|19:CD(PRO)        
         6.3     A|216:O(PRO)        
         6.3     A|89:OE2(GLU)       
         6.3     A|242:O(THR)        
         6.2     B|86:CB(ASP)        
         6.2     B|223:CB(MET)       
         6.2     B|187:CD(PRO)       
         6.1     B|10:CD(PRO)        
         6.0     B|187:C(PRO)        
         6.0     B|90:CA(PRO)        
         6.0     A|11:CD(PRO)        
         5.9     A|247:CD2(LEU)      
         5.9     A|37:CA(ARG)        
         5.9     B|89:CB(GLU)        
         5.9     A|218:C(GLU)        
         5.9     B|247:CD1(LEU)      
         5.9     B|185:CA(THR)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
