 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0194       0.989      9232.41       1.957
     ANGL bond angles (degs)        6406       2.000        2.57       1.604     32969.71       5.147
     TORS split-harmonic tors       1049       0.000       24.50       1.565         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.50                  3486.59       3.324
     TRIG.onal planes (angs)         110       2.000      0.0077       0.386        32.81       0.298
     PLAN general plane (angs)       666       5.000      0.0492       2.459     20135.86      30.234
     BCORrelations (angs*2)         4718      20.000       2.668       0.455     19559.69       4.146
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5623       4.000                             97424.39
     CHIRAL (gelly semiharmon)       584       5.000                                85.56
     SIM similarity restraint for NCS and/or TARGET                              14638.44
     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                           9.17 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        18 bond lengths. Worst is    13.6 sigs     1.28 Angs A|187:CD=N (PRO)
 WARNING:        75 bond angles.  Worst is    38.0 sigs    48.61 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        20 planes.       Worst is    27.0 sigs     0.54 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       162 idealD contacts. Worst    17.1 sigs     0.24 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0194         2.567  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.284       1.474       0.190       0.014      13.598    A|187:CD=N (PRO)
       1.817       1.525      -0.292       0.026     -11.219    B|18:CA=C (VAL)
       1.457       1.326      -0.131       0.013     -10.085    B|9:NE=CZ (ARG)
       1.763       1.512      -0.251       0.027      -9.298    A|90:CG=CD (PRO)
       1.350       1.474       0.124       0.014       8.844    A|87:CD=N (PRO)
       1.367       1.474       0.107       0.014       7.622    B|90:CD=N (PRO)
       1.278       1.502       0.224       0.033       6.798    B|216:CG=CD (PRO)
       1.659       1.524      -0.135       0.020      -6.736    A|90:CA=C (PRO)
       1.699       1.521      -0.178       0.027      -6.584    B|9:CB=CG (ARG)
       1.676       1.535      -0.141       0.022      -6.401    A|89:CA=CB (GLU)
       1.609       1.515      -0.094       0.015      -6.284    A|89:CG=CD (GLU)
       1.670       1.515      -0.155       0.025      -6.185    B|9:CG=CD (ARG)
       1.345       1.229      -0.116       0.019      -6.120    B|186:C=O (HIS)
       1.338       1.229      -0.109       0.019      -5.737    B|215:C=O (LEU)
       1.329       1.229      -0.100       0.019      -5.281    B|89:C=O (GLU)
       1.389       1.525       0.136       0.026       5.222    B|86:CA=C (ASP)
       1.390       1.525       0.135       0.026       5.211    A|217:CA=C (GLU)
       1.614       1.486      -0.128       0.025      -5.121    B|22:CE=NZ (LYS)
       1.395       1.525       0.130       0.026       4.985    B|217:CA=C (GLU)
       1.388       1.326      -0.062       0.013      -4.780    B|144:NE=CZ (ARG)
       1.388       1.326      -0.062       0.013      -4.748    B|9:CZ=NH2 (ARG)
       1.402       1.525       0.123       0.026       4.718    B|155:CA=C (TRP)
       1.141       1.229       0.088       0.019       4.657    A|89:C=O (GLU)
       1.616       1.533      -0.083       0.018      -4.634    A|90:CA=CB (PRO)
       1.390       1.468       0.078       0.017       4.578    A|187:N=CA (PRO)
       1.407       1.525       0.118       0.026       4.520    A|89:CA=C (GLU)
       1.369       1.459       0.090       0.020       4.509    B|218:N=CA (GLU)
       1.145       1.229       0.084       0.019       4.400    B|18:C=O (VAL)
       1.358       1.502       0.144       0.033       4.363    A|216:CG=CD (PRO)
       1.618       1.531      -0.087       0.020      -4.344    A|38:CA=CB (PRO)
       1.345       1.249      -0.096       0.023      -4.179    A|86:CG=OD1 (ASP)
       1.310       1.228      -0.082       0.020      -4.079    A|90:C=O (PRO)
       1.529       1.460      -0.069       0.017      -4.037    B|9:CD=NE (ARG)
       1.421       1.525       0.104       0.026       4.008    B|215:CA=C (LEU)
       1.376       1.326      -0.050       0.013      -3.833    B|144:CZ=NH2 (ARG)
       1.451       1.535       0.084       0.022       3.833    B|13:CA=CB (GLU)
       1.600       1.524      -0.076       0.020      -3.806    B|19:CA=C (PRO)
       1.294       1.252      -0.042       0.011      -3.795    A|89:CD=OE1 (GLU)
       1.600       1.524      -0.076       0.020      -3.785    B|87:CA=C (PRO)
       1.603       1.508      -0.095       0.025      -3.783    A|22:CD=CE (LYS)
       1.623       1.525      -0.098       0.026      -3.771    B|85:CA=C (ASN)
       1.428       1.525       0.097       0.026       3.739    B|31:CA=C (LEU)
       1.428       1.525       0.097       0.026       3.721    A|205:CA=C (GLN)
       1.679       1.495      -0.184       0.050      -3.682    A|38:CB=CG (PRO)
       1.278       1.326       0.048       0.013       3.663    B|144:CZ=NH1 (ARG)
       1.253       1.336       0.083       0.023       3.601    A|19:C(PRO)=A|20:N(LEU)
       1.366       1.506       0.140       0.039       3.582    A|187:CB=CG (PRO)
       1.158       1.228       0.070       0.020       3.510    A|10:C=O (PRO)
       1.291       1.252      -0.039       0.011      -3.505    A|89:CD=OE2 (GLU)
       1.389       1.459       0.070       0.020       3.482    B|186:N=CA (HIS)
       1.527       1.468      -0.059       0.017      -3.465    B|187:N=CA (PRO)
       1.436       1.525       0.089       0.026       3.419    A|218:CA=C (GLU)
       1.581       1.517      -0.064       0.019      -3.353    A|89:CB=CG (GLU)
       1.402       1.509       0.107       0.032       3.343    A|220:CB=CG (MET)
       1.401       1.338      -0.063       0.019      -3.311    B|186:C(HIS)=B|187:N(PRO)
       1.440       1.525       0.085       0.026       3.287    B|94:CA=C (GLU)
       1.260       1.336       0.076       0.023       3.283    B|185:C(THR)=B|186:N(HIS)
       1.395       1.502       0.107       0.033       3.242    A|30:CG=CD (PRO)
       1.394       1.514       0.120       0.037       3.239    A|93:CG=CD1 (LEU)
       1.523       1.459      -0.064       0.020      -3.202    B|9:N=CA (ARG)
       1.442       1.525       0.083       0.026       3.188    B|14:CA=C (TYR)
       1.395       1.459       0.064       0.020       3.188    A|20:N=CA (LEU)
       1.522       1.468      -0.054       0.017      -3.171    A|90:N=CA (PRO)
       1.653       1.495      -0.158       0.050      -3.168    A|87:CB=CG (PRO)
       1.430       1.474       0.044       0.014       3.153    B|19:CD=N (PRO)
       1.466       1.535       0.069       0.022       3.143    B|122:CA=CB (LYS)
       1.443       1.525       0.082       0.026       3.140    A|155:CA=C (TRP)
       1.564       1.486      -0.078       0.025      -3.127    A|22:CE=NZ (LYS)
       1.444       1.525       0.081       0.026       3.105    A|20:CA=C (LEU)
       1.605       1.525      -0.080       0.026      -3.085    A|86:CA=C (ASP)
       1.401       1.514       0.113       0.037       3.053    A|20:CG=CD1 (LEU)
       1.446       1.525       0.079       0.026       3.031    A|204:CA=C (ILE)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      48.611     128.400      79.789       2.100      37.995    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      54.626     128.400      73.774       2.100      35.130    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      43.353     120.600      77.247       2.200      35.112    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      56.002     128.400      72.398       2.100      34.475    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      63.899     128.400      64.501       2.100      30.715    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      91.809     111.700      19.891       1.400      14.208    B|187:CA=N=CD (PRO)
     139.711     119.300     -20.411       1.500     -13.607    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     139.254     119.300     -19.954       1.500     -13.303    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     102.572     128.400      25.828       2.100      12.299    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
     114.265     120.300       6.035       0.500      12.070    B|144:NE=CZ=NH2 (ARG)
     135.740     111.000     -24.740       2.700      -9.163    B|186:N=CA=C (HIS)
      86.381     111.000      24.619       2.700       9.118    B|185:N=CA=C (THR)
     144.324     121.700     -22.624       2.500      -9.049    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     115.929     120.300       4.371       0.500       8.743    A|144:NE=CZ=NH2 (ARG)
     142.813     121.700     -21.113       2.500      -8.445    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     100.063     111.700      11.637       1.400       8.312    B|216:CA=N=CD (PRO)
     116.151     120.300       4.149       0.500       8.298    A|184:NE=CZ=NH1 (ARG)
     115.344     103.200     -12.144       1.500      -8.096    B|216:CG=CD=N (PRO)
      89.401     111.000      21.599       2.700       8.000    B|93:N=CA=C (LEU)
      89.578     111.000      21.422       2.700       7.934    A|217:N=CA=C (GLU)
      89.849     111.000      21.151       2.700       7.834    B|222:N=CA=C (PHE)
     141.270     121.700     -19.570       2.500      -7.828    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
     103.504     120.600      17.096       2.200       7.771    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      90.072     111.000      20.928       2.700       7.751    A|204:N=CA=C (ILE)
      90.105     111.000      20.895       2.700       7.739    B|218:N=CA=C (GLU)
      92.707     112.100      19.393       2.600       7.459    B|19:N=CA=C (PRO)
      90.895     111.000      20.105       2.700       7.446    B|204:N=CA=C (ILE)
     140.241     121.700     -18.541       2.500      -7.416    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     139.922     121.700     -18.222       2.500      -7.289    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
      93.534     112.100      18.566       2.600       7.141    A|216:N=CA=C (PRO)
      91.819     111.000      19.181       2.700       7.104    A|242:N=CA=C (THR)
     139.422     121.700     -17.722       2.500      -7.089    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     123.798     120.300      -3.498       0.500      -6.997    B|144:NE=CZ=NH1 (ARG)
     108.504     121.100      12.596       1.900       6.629    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     138.259     121.700     -16.559       2.500      -6.623    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
      98.986     117.100      18.114       2.800       6.469    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     137.672     121.700     -15.972       2.500      -6.389    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     109.624     102.600      -7.024       1.100      -6.385    A|187:N=CA=CB (PRO)
     123.450     120.300      -3.150       0.500      -6.301    A|144:NE=CZ=NH1 (ARG)
      99.030     111.600      12.570       2.000       6.285    B|204:CB=CA=C (ILE)
     137.358     121.700     -15.658       2.500      -6.263    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     127.074     113.400     -13.674       2.200      -6.215    B|9:CA=CB=CG (ARG)
     122.660     110.400     -12.260       2.000      -6.130    B|89:CB=CA=C (GLU)
     128.489     119.300      -9.189       1.500      -6.126    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
      94.558     111.000      16.442       2.700       6.089    A|86:N=CA=C (ASP)
     136.904     121.700     -15.204       2.500      -6.082    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.720     112.100      15.380       2.600       5.915    A|87:N=CA=C (PRO)
     136.456     121.700     -14.756       2.500      -5.903    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     110.867     103.800      -7.067       1.200      -5.889    A|187:CG=CD=N (PRO)
     109.925     121.100      11.175       1.900       5.881    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     141.042     127.000     -14.042       2.400      -5.851    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      95.354     111.000      15.646       2.700       5.795    B|155:N=CA=C (TRP)
      95.363     111.000      15.637       2.700       5.792    B|269:N=CA=C (THR)
     135.747     121.700     -14.047       2.500      -5.619    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     121.589     110.400     -11.189       2.000      -5.595    B|86:CB=CA=C (ASP)
     131.587     121.100     -10.487       1.900      -5.519    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     103.797     111.500       7.703       1.400       5.502    A|187:CA=N=CD (PRO)
     135.390     121.700     -13.690       2.500      -5.476    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     135.284     121.700     -13.584       2.500      -5.434    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     135.241     121.700     -13.541       2.500      -5.417    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     119.164     111.700      -7.464       1.400      -5.331    A|87:CA=N=CD (PRO)
     122.963     120.300      -2.663       0.500      -5.326    A|184:NE=CZ=NH2 (ARG)
     134.980     121.700     -13.280       2.500      -5.312    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     100.127     110.200      10.073       1.900       5.302    B|215:CB=CA=C (LEU)
     134.754     121.700     -13.054       2.500      -5.222    B|266:C(THR)=B|267:N(THR)=B|267:CA(THR)
     134.737     121.700     -13.037       2.500      -5.215    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     111.004     103.200      -7.804       1.500      -5.202    B|90:CG=CD=N (PRO)
     127.233     115.300     -11.933       2.300      -5.188    B|20:CA=CB=CG (LEU)
     134.563     121.700     -12.863       2.500      -5.145    B|13:C(GLU)=B|14:N(TYR)=B|14:CA(TYR)
     134.515     121.700     -12.815       2.500      -5.126    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
     134.508     121.700     -12.808       2.500      -5.123    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     134.429     121.700     -12.729       2.500      -5.092    A|266:C(THR)=A|267:N(THR)=A|267:CA(THR)
     124.691     111.000     -13.691       2.700      -5.071    B|122:N=CA=C (LYS)
     126.854     119.300      -7.554       1.500      -5.036    A|9:C(ARG)=A|10:N(PRO)=A|10:CA(PRO)
     134.250     121.700     -12.550       2.500      -5.020    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     130.529     121.100      -9.429       1.900      -4.963    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     124.293     111.000     -13.293       2.700      -4.923    A|122:N=CA=C (LYS)
     133.829     121.700     -12.129       2.500      -4.852    A|154:C(THR)=A|155:N(TRP)=A|155:CA(TRP)
     127.123     114.200     -12.923       2.700      -4.786    A|89:CB=CG=CD (GLU)
     109.795     121.700      11.905       2.500       4.762    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     104.088     117.100      13.012       2.800       4.647    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     100.065     112.100      12.035       2.600       4.629    A|90:N=CA=C (PRO)
     126.207     119.300      -6.907       1.500      -4.604    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     107.092     117.200      10.108       2.200       4.595    B|217:CA(GLU)=B|217:C(GLU)=B|218:N(GLU)
     100.161     112.100      11.939       2.600       4.592    B|30:N=CA=C (PRO)
     133.178     121.700     -11.478       2.500      -4.591    A|13:C(GLU)=A|14:N(TYR)=A|14:CA(TYR)
     133.115     121.700     -11.415       2.500      -4.566    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     112.586     121.100       8.514       1.900       4.481    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     112.627     119.300       6.673       1.500       4.449    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     122.958     111.000     -11.958       2.700      -4.429    B|20:N=CA=C (LEU)
     123.093     111.600     -11.493       2.600      -4.420    B|9:CB=CG=CD (ARG)
     122.926     111.000     -11.926       2.700      -4.417    B|215:N=CA=C (LEU)
     100.642     112.100      11.458       2.600       4.407    A|10:N=CA=C (PRO)
     125.875     119.300      -6.575       1.500      -4.384    B|100:C(PRO)=B|101:N(PRO)=B|101:CA(PRO)
     109.774     103.200      -6.574       1.500      -4.382    B|87:CG=CD=N (PRO)
     102.774     110.600       7.826       1.800       4.348    B|94:N=CA=CB (GLU)
     102.921     111.600       8.679       2.000       4.339    A|204:CB=CA=C (ILE)
     107.659     117.200       9.541       2.200       4.337    A|121:CA(GLN)=A|121:C(GLN)=A|122:N(LYS)
      99.978     111.600      11.622       2.700       4.305    A|242:CB=CA=C (THR)
     132.215     121.700     -10.515       2.500      -4.206    A|222:C(PHE)=A|223:N(MET)=A|223:CA(MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.189      90.000      87.811      20.000       4.391    A|81:CA=CB=CG=CD1 (PHE)
       6.257      90.000      83.743      20.000       4.187    B|53:CA=CB=CG=CD1 (TRP)
       6.459      90.000      83.541      20.000       4.177    B|81:CA=CB=CG=CD1 (PHE)
       6.475      90.000      83.525      20.000       4.176    A|53:CA=CB=CG=CD1 (TRP)
    -119.878     -60.000      59.878      15.000       3.992    A|234:CA=CB=CG=CD (LYS)
     120.170     180.000      59.830      15.000       3.989    A|147:CA=CB=CG=CD (LYS)
    -169.380     -90.000      79.380      20.000       3.969    A|186:CA=CB=CG=ND1 (HIS)
     119.373      60.000     -59.373      15.000      -3.958    B|89:N=CA=CB=CG (GLU)
     118.950      60.000     -58.950      15.000      -3.930    B|94:CA=CB=CG=CD (GLU)
    -118.879     -60.000      58.879      15.000       3.925    A|184:N=CA=CB=CG (ARG)
    -118.391     -60.000      58.391      15.000       3.893    B|260:CB=CG=SD=CE (MET)
     122.172     180.000      57.828      15.000       3.855    A|89:CA=CB=CG=CD (GLU)
    -117.335     -60.000      57.335      15.000       3.822    A|58:CA=CB=CG=CD2 (LEU)
    -122.728    -180.000     -57.272      15.000      -3.818    A|181:N=CA=CB=CG (GLU)
     122.841     180.000      57.159      15.000       3.811    B|154:N=CA=CB=CG2 (THR)
      14.705      90.000      75.295      20.000       3.765    A|139:CA=CB=CG=CD1 (TYR)
      -3.928     -60.000     -56.072      15.000      -3.738    B|230:CG=CD=CE=NZ (LYS)
       3.946      60.000      56.054      15.000       3.737    B|31:CA=CB=CG=CD2 (LEU)
      15.276      90.000      74.724      20.000       3.736    B|139:CA=CB=CG=CD1 (TYR)
     124.279     180.000      55.721      15.000       3.715    B|57:N=CA=CB=CG2 (ILE)
    -124.415    -180.000     -55.585      15.000      -3.706    A|12:N=CA=CB=CG (LEU)
    -124.607    -180.000     -55.393      15.000      -3.693    A|106:CA=CB=CG=CD (LYS)
    -124.772    -180.000     -55.228      15.000      -3.682    A|13:N=CA=CB=CG (GLU)
     125.521     180.000      54.479      15.000       3.632    A|204:N=CA=CB=CG2 (ILE)
     125.546     180.000      54.454      15.000       3.630    A|94:CA=CB=CG=CD (GLU)
    -125.570    -180.000     -54.430      15.000      -3.629    B|58:CA=CB=CG=CD2 (LEU)
     126.052     180.000      53.948      15.000       3.597    B|122:CG=CD=CE=NZ (LYS)
    -126.055    -180.000     -53.945      15.000      -3.596    B|31:N=CA=CB=CG (LEU)
    -112.827     -60.000      52.827      15.000       3.522    B|178:N=CA=CB=CG (GLU)
     127.403     180.000      52.597      15.000       3.506    A|111:CA=CB=CG=CD2 (LEU)
     127.415     180.000      52.585      15.000       3.506    B|260:CA=CB=CG=SD (MET)
    -112.560     -60.000      52.560      15.000       3.504    A|147:N=CA=CB=CG (LYS)
    -127.641    -180.000     -52.359      15.000      -3.491    B|13:CA=CB=CG=CD (GLU)
    -112.300     -60.000      52.300      15.000       3.487    B|209:N=CA=CB=CG (GLU)
    -127.832    -180.000     -52.168      15.000      -3.478    B|182:CA=CB=CG=CD2 (LEU)
     128.315     180.000      51.685      15.000       3.446    B|111:CA=CB=CG=CD2 (LEU)
    -129.229    -180.000     -50.771      15.000      -3.385    A|275:CA=CB=CG=CD (ARG)
     129.481     180.000      50.519      15.000       3.368    B|147:CA=CB=CG=CD (LYS)
    -129.688    -180.000     -50.312      15.000      -3.354    A|151:N=CA=CB=CG (GLU)
    -110.025     -60.000      50.025      15.000       3.335    B|9:N=CA=CB=CG (ARG)
    -130.118    -180.000     -49.882      15.000      -3.325    B|287:N=CA=CB=SG (CYS)
    -109.805     -60.000      49.805      15.000       3.320    A|209:N=CA=CB=CG (GLU)
     130.279     180.000      49.721      15.000       3.315    B|234:CG=CD=CE=NZ (LYS)
    -109.542     -60.000      49.542      15.000       3.303    B|41:CA=CB=CG=CD2 (LEU)
     109.044      60.000     -49.044      15.000      -3.270    B|217:N=CA=CB=CG (GLU)
    -131.203    -180.000     -48.797      15.000      -3.253    A|287:N=CA=CB=SG (CYS)
     131.518     180.000      48.482      15.000       3.232    B|185:N=CA=CB=CG2 (THR)
    -108.412     -60.000      48.412      15.000       3.227    A|121:N=CA=CB=CG (GLN)
    -131.614    -180.000     -48.386      15.000      -3.226    B|275:CA=CB=CG=CD (ARG)
    -108.211     -60.000      48.211      15.000       3.214    A|41:CA=CB=CG=CD2 (LEU)
     131.978     180.000      48.022      15.000       3.201    B|266:N=CA=CB=CG2 (THR)
     108.015      60.000     -48.015      15.000      -3.201    B|205:CA=CB=CG=CD (GLN)
    -132.008    -180.000     -47.992      15.000      -3.199    B|242:N=CA=CB=CG2 (THR)
    -132.081    -180.000     -47.919      15.000      -3.195    A|60:N=CA=CB=CG (MET)
    -132.173    -180.000     -47.827      15.000      -3.188    B|60:N=CA=CB=CG (MET)
    -107.688     -60.000      47.688      15.000       3.179    B|104:N=CA=CB=CG (LEU)
    -107.514     -60.000      47.514      15.000       3.168    A|206:CB=CG=CD=CE (LYS)
    -107.455     -60.000      47.455      15.000       3.164    A|230:N=CA=CB=CG (LYS)
     132.600     180.000      47.400      15.000       3.160    A|266:N=CA=CB=CG2 (THR)
    -132.691    -180.000     -47.309      15.000      -3.154    A|22:N=CA=CB=CG (LYS)
    -107.291     -60.000      47.291      15.000       3.153    B|206:CB=CG=CD=CE (LYS)
     107.244      60.000     -47.244      15.000      -3.150    B|209:CA=CB=CG=CD (GLU)
     107.154      60.000     -47.154      15.000      -3.144    A|209:CA=CB=CG=CD (GLU)
     133.033     180.000      46.967      15.000       3.131    B|174:CA=CB=CG=CD (GLN)
     133.107     180.000      46.893      15.000       3.126    B|289:CA=CB=CG=CD2 (LEU)
    -133.165    -180.000     -46.835      15.000      -3.122    B|289:N=CA=CB=CG (LEU)
    -133.210    -180.000     -46.790      15.000      -3.119    A|289:N=CA=CB=CG (LEU)
    -133.590    -180.000     -46.410      15.000      -3.094    A|184:CB=CG=CD=NE (ARG)
    -133.639    -180.000     -46.361      15.000      -3.091    A|146:N=CA=CB=CG (GLU)
     133.834     180.000      46.166      15.000       3.078    A|234:N=CA=CB=CG (LYS)
    -106.103     -60.000      46.103      15.000       3.074    B|186:N=CA=CB=CG (HIS)
     134.122     180.000      45.878      15.000       3.059    A|223:CB=CG=SD=CE (MET)
    -134.465    -180.000     -45.535      15.000      -3.036    A|186:N=CA=CB=CG (HIS)
     134.621     180.000      45.379      15.000       3.025    B|217:CA=CB=CG=CD (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.540       0.020      27.010    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.383       0.020      19.137    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.380       0.020      19.020    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.347       0.020      17.368    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.268       0.020      13.386    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.231       0.020      11.564    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.215       0.020      10.749    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.186       0.020       9.323    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.184       0.020       9.204    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.178       0.020       8.920    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.145       0.020       7.265    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.139       0.020       6.955    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.137       0.020       6.827    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.136       0.020       6.816    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.136       0.020       6.795    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.136       0.020       6.787    B|99:C=B|99:CA=B|99:O=B|100:N=B|100:CA=B|100:CD
       0.122       0.020       6.098    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.121       0.020       6.052    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.110       0.020       5.512    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.110       0.020       5.475    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.098       0.020       4.896    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.097       0.020       4.838    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.094       0.020       4.718    B|199:C=B|199:CA=B|199:O=B|200:N=B|200:CA=B|200:CD
       0.094       0.020       4.704    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.092       0.020       4.603    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.091       0.020       4.559    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.091       0.020       4.532    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
       0.090       0.020       4.499    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.089       0.020       4.442    B|73:C=B|73:CA=B|73:O=B|74:N=B|74:CA=B|74:CD
       0.085       0.020       4.259    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.083       0.020       4.154    B|208:C=B|208:CA=B|208:O=B|209:N=B|209:CA
       0.081       0.020       4.039    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.080       0.020       4.021    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.080       0.020       4.001    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.080       0.020       3.992    A|199:C=A|199:CA=A|199:O=A|200:N=A|200:CA=A|200:CD
       0.079       0.020       3.933    B|58:C=B|58:CA=B|58:O=B|59:N=B|59:CA
       0.078       0.020       3.880    B|205:C=B|205:CA=B|205:O=B|206:N=B|206:CA
       0.076       0.020       3.790    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.075       0.020       3.773    B|147:C=B|147:CA=B|147:O=B|148:N=B|148:CA
       0.075       0.020       3.772    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.075       0.020       3.754    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.075       0.020       3.734    A|223:C=A|223:CA=A|223:O=A|224:N=A|224:CA
       0.074       0.020       3.694    A|120:C=A|120:CA=A|120:O=A|121:N=A|121:CA
       0.072       0.020       3.590    A|29:C=A|29:CA=A|29:O=A|30:N=A|30:CA=A|30:CD
       0.071       0.020       3.568    A|94:C=A|94:CA=A|94:O=A|95:N=A|95:CA
       0.071       0.020       3.555    B|122:C=B|122:CA=B|122:O=B|123:N=B|123:CA
       0.070       0.020       3.486    A|216:C=A|216:CA=A|216:O=A|217:N=A|217:CA
       0.069       0.020       3.443    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.066       0.020       3.324    B|223:C=B|223:CA=B|223:O=B|224:N=B|224:CA
       0.066       0.020       3.309    B|219:C=B|219:CA=B|219:O=B|220:N=B|220:CA
       0.065       0.020       3.260    B|207:C=B|207:CA=B|207:O=B|208:N=B|208:CA
       0.065       0.020       3.260    B|273:C=B|273:CA=B|273:O=B|274:N=B|274:CA
       0.064       0.020       3.224    A|31:C=A|31:CA=A|31:O=A|32:N=A|32:CA
       0.064       0.020       3.207    A|146:C=A|146:CA=A|146:O=A|147:N=A|147:CA
       0.062       0.020       3.103    B|265:C=B|265:CA=B|265:O=B|266:N=B|266:CA
       0.061       0.020       3.054    A|30:C=A|30:CA=A|30:O=A|31:N=A|31:CA
       0.061       0.020       3.043    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.060       0.020       3.005    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.241       3.670       3.429       0.200      17.147    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.680       3.840       3.160       0.200      15.799    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.434       3.440       3.006       0.200      15.030    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       0.724       3.440       2.716       0.200      13.581    A|13:OE1(GLU)=A|22:CE(LYS)
       0.703       3.350       2.647       0.200      13.235    B|13:CD(GLU)=B|22:NZ(LYS)
       1.025       3.670       2.645       0.200      13.224    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.275       3.870       2.595       0.200      12.973    B|18:CA(VAL)=B|19:CG(PRO)
       1.005       3.520       2.515       0.200      12.573    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.905       3.350       2.445       0.200      12.226    A|13:CD(GLU)=A|22:NZ(LYS)
       1.106       3.520       2.414       0.200      12.069    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.289       3.700       2.411       0.200      12.056    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.176       3.570       2.394       0.200      11.970    B|18:CA(VAL)=B|19:CD(PRO)
       1.286       3.670       2.384       0.200      11.920    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.464       3.840       2.376       0.200      11.881    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.071       3.440       2.369       0.200      11.847    B|13:OE2(GLU)=B|22:CE(LYS)
       1.186       3.550       2.364       0.200      11.819    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.922       3.270       2.348       0.200      11.742    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.140       3.470       2.330       0.200      11.652    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       0.881       3.190       2.309       0.200      11.543    B|186:O(HIS)=B|187:CD(PRO)
       1.388       3.670       2.282       0.200      11.412    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.295       3.520       2.225       0.200      11.123    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.486       3.700       2.214       0.200      11.070    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.307       3.520       2.213       0.200      11.064    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       0.848       3.040       2.192       0.200      10.962    A|86:O(ASP)=A|87:O(PRO)
       1.285       3.440       2.155       0.200      10.775    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.043       3.190       2.147       0.200      10.733    B|215:O(LEU)=B|216:CD(PRO)
       0.678       2.820       2.142       0.200      10.709    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.541       3.670       2.129       0.200      10.643    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.274       3.350       2.076       0.200      10.382    A|279:CG(ASP)=A|283:NZ(LYS)
       1.597       3.670       2.073       0.200      10.364    A|13:CD(GLU)=A|22:CE(LYS)
       0.968       3.040       2.072       0.200      10.361    B|203:O(GLU)=B|204:O(ILE)
       1.781       3.840       2.059       0.200      10.296    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.622       3.670       2.048       0.200      10.239    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.405       3.440       2.035       0.200      10.176    A|13:OE1(GLU)=A|22:CD(LYS)
       1.015       3.040       2.025       0.200      10.125    A|203:O(GLU)=A|204:O(ILE)
       1.518       3.520       2.002       0.200      10.012    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       0.845       2.820       1.975       0.200       9.876    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.893       3.860       1.967       0.200       9.834    A|215:CD2(LEU)=A|220:CG(MET)
       1.491       3.440       1.949       0.200       9.744    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.645       3.570       1.925       0.200       9.627    A|86:CA(ASP)=A|87:CD(PRO)
       1.753       3.670       1.917       0.200       9.584    B|13:CD(GLU)=B|22:CE(LYS)
       1.928       3.840       1.912       0.200       9.562    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.445       3.350       1.905       0.200       9.526    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.621       3.520       1.899       0.200       9.497    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.978       3.870       1.892       0.200       9.460    B|18:CB(VAL)=B|19:CG(PRO)
       1.668       3.540       1.872       0.200       9.361    B|204:CG2(ILE)=B|205:N(GLN)
       1.672       3.540       1.868       0.200       9.340    A|204:CG2(ILE)=A|205:N(GLN)
       1.347       3.200       1.853       0.200       9.263    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.993       3.820       1.827       0.200       9.133    A|215:CD2(LEU)=A|220:SD(MET)
       2.022       3.840       1.818       0.200       9.091    B|89:CG(GLU)=B|90:CD(PRO)
       2.039       3.840       1.801       0.200       9.003    A|10:CD(PRO)=A|11:CD(PRO)
       1.256       3.040       1.784       0.200       8.922    B|92:O(GLY)=B|93:O(LEU)
       1.768       3.550       1.782       0.200       8.910    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.281       3.040       1.759       0.200       8.796    A|241:O(THR)=A|242:O(THR)
       2.107       3.860       1.753       0.200       8.764    B|18:CG1(VAL)=B|19:CG(PRO)
       1.091       2.820       1.729       0.200       8.647    A|279:OD2(ASP)=A|283:NZ(LYS)
       1.625       3.350       1.725       0.200       8.626    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.813       3.520       1.707       0.200       8.536    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.749       3.440       1.691       0.200       8.457    B|186:O(HIS)=B|187:CG(PRO)
       1.505       3.190       1.685       0.200       8.426    B|89:O(GLU)=B|90:CD(PRO)
       2.172       3.840       1.668       0.200       8.341    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.390       3.040       1.650       0.200       8.252    B|216:O(PRO)=B|218:O(GLU)
       2.192       3.840       1.648       0.200       8.240    A|10:CG(PRO)=A|11:CD(PRO)
       2.217       3.840       1.623       0.200       8.114    B|13:CG(GLU)=B|22:CE(LYS)
       1.828       3.440       1.612       0.200       8.062    B|215:O(LEU)=B|216:CG(PRO)
       1.857       3.440       1.583       0.200       7.917    B|89:O(GLU)=B|90:CG(PRO)
       1.858       3.440       1.582       0.200       7.911    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.472       3.040       1.568       0.200       7.838    B|29:O(GLY)=B|30:O(PRO)
       2.016       3.570       1.554       0.200       7.772    A|215:CA(LEU)=A|216:CD(PRO)
       1.722       3.270       1.548       0.200       7.740    B|203:C(GLU)=B|204:O(ILE)
       2.042       3.570       1.528       0.200       7.640    B|89:CA(GLU)=B|90:CD(PRO)
       1.954       3.470       1.516       0.200       7.578    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.931       3.440       1.509       0.200       7.543    B|7:O(THR)=B|11:CD(PRO)
       1.942       3.440       1.498       0.200       7.492    A|185:O(THR)=A|187:CD(PRO)
       1.773       3.270       1.497       0.200       7.485    A|203:C(GLU)=A|204:O(ILE)
       2.025       3.520       1.495       0.200       7.474    B|13:CG(GLU)=B|22:NZ(LYS)
       2.034       3.520       1.486       0.200       7.432    B|18:N(VAL)=B|19:CD(PRO)
       2.189       3.670       1.481       0.200       7.406    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.794       3.270       1.476       0.200       7.380    B|216:C(PRO)=B|218:O(GLU)
       1.900       3.370       1.470       0.200       7.350    B|18:C(VAL)=B|19:CG(PRO)
       1.804       3.270       1.466       0.200       7.330    A|86:O(ASP)=A|87:C(PRO)
       1.988       3.440       1.452       0.200       7.261    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       1.821       3.270       1.449       0.200       7.245    A|86:C(ASP)=A|87:O(PRO)
       1.597       3.040       1.443       0.200       7.215    B|219:O(THR)=B|222:O(PHE)
       1.621       3.040       1.419       0.200       7.096    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.626       3.040       1.414       0.200       7.070    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.465       3.870       1.405       0.200       7.023    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.872       3.270       1.398       0.200       6.988    B|92:C(GLY)=B|93:O(LEU)
       2.448       3.840       1.392       0.200       6.962    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.468       3.840       1.372       0.200       6.861    A|86:CB(ASP)=A|87:CD(PRO)
       2.300       3.670       1.370       0.200       6.851    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.903       3.270       1.367       0.200       6.834    A|241:C(THR)=A|242:O(THR)
       2.476       3.840       1.364       0.200       6.822    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.092       3.440       1.348       0.200       6.738    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.501       3.840       1.339       0.200       6.697    B|89:CB(GLU)=B|90:CD(PRO)
       2.541       3.880       1.339       0.200       6.694    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.564       3.890       1.326       0.200       6.630    A|204:CG2(ILE)=A|205:CA(GLN)
       1.421       2.740       1.319       0.200       6.594    B|14:OH(TYR)=B|166:OE2(GLU)
       1.806       3.120       1.314       0.200       6.569    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.882       3.190       1.308       0.200       6.542    B|18:O(VAL)=B|19:CD(PRO)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -41.298       8.150      49.448      13.690       3.612    A|7:CA=CB (THR)
     -34.807      10.490      45.297      13.570       3.338    B|89:CB=CG (GLU)
     -24.142      -3.500      20.642       6.670       3.095    B|9:C(ARG)=B|10:N(PRO)
 

  Have      0 atom centres with inverted chirality and 
            6 atom centres with approaching-planar chirality
 
    CHIRAL (gelly) improper torsions for chirality around 1st atom listed
          Model  Standard    Delta     Sigma     Delta/
          Value     Value                        Sigma   Type   Occ.      B
        -------  --------    ------    ------    ------  ----   -----   ------

    1   -15.144   -25.000    -9.856     3.000    -3.285  (half harmonic - active)
                                             B|86:CA     ASP     1.00    64.57
                                              B|86:N     ASP     1.00    63.57
                                             B|86:CB     ASP     1.00    67.78
                                              B|86:C     ASP     1.00    62.38
  
 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)
             5.20                A|23:O (TYR)         
             5.14                B|23:O (TYR)         
             4.94                B|178:CB (GLU)       
             4.85                A|42:CD1 (LEU)       
             4.84                B|42:CD1 (LEU)       
             4.38                B|178:O (GLU)        
             4.19                B|289:CD1 (LEU)      
             4.18                A|289:CD1 (LEU)      
             4.02                A|237:O (MET)        
             3.97                B|237:O (MET)        
             3.82                A|76:CE2 (TYR)       
             3.79                A|183:OG (SER)       
             3.75                B|76:CE2 (TYR)       
             3.57                A|272:C (GLN)        
             3.57                B|243:CG2 (VAL)      
             3.57                B|272:C (GLN)        
             3.56                B|207:CB (ILE)       
             3.54                A|18:O (VAL)         
             3.50                B|18:O (VAL)         
             3.42                B|147:CD (LYS)       
             3.41                A|183:CB (SER)       
             3.40                B|283:CD (LYS)       
             3.39                A|147:CD (LYS)       
             3.38                A|243:CG1 (VAL)      
             3.37                B|283:CG (LYS)       
             3.37                B|243:CG1 (VAL)      
             3.35                A|80:O (PRO)         
             3.35                B|92:CA (GLY)        
             3.34                B|207:CD1 (ILE)      
             3.34                A|243:CG2 (VAL)      
             3.34                A|289:CD2 (LEU)      
             3.34                A|104:CG (LEU)       
             3.34                A|283:CD (LYS)       
             3.34                A|283:CG (LYS)       
             3.33                A|156:N (ASP)        
             3.31                B|80:O (PRO)         
             3.30                B|289:CD2 (LEU)      
             3.30                B|104:CG (LEU)       
             3.28                A|270:N (VAL)        
             3.26                B|156:N (ASP)        
             3.22                A|92:CA (GLY)        
             3.14                A|154:O (THR)        
             3.10                A|18:C (VAL)         
             3.05                B|154:O (THR)        
             3.04                B|270:N (VAL)        
             3.04                B|182:CD2 (LEU)      
             3.03                B|250:CE1 (HIS)      
             3.02                A|182:CD2 (LEU)      
 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
            99.39                A|23:OH (TYR)        
            99.39                B|23:OH (TYR)        
            98.94                A|35:CG (GLN)        
            98.94                B|35:CG (GLN)        
            95.05                B|177:NE2 (GLN)      
            95.05                A|177:NE2 (GLN)      
            94.63                A|154:CG2 (THR)      
            94.63                B|154:CG2 (THR)      
            92.98                B|177:OE1 (GLN)      
            92.98                A|177:OE1 (GLN)      
            92.51                A|154:OG1 (THR)      
            92.51                B|154:OG1 (THR)      
            91.95                B|26:OE2 (GLU)       
            91.95                A|26:OE2 (GLU)       
            90.79                A|181:OE1 (GLU)      
            90.79                B|181:OE1 (GLU)      
            90.33                A|260:CE (MET)       
            90.33                B|260:CE (MET)       
            89.28                B|234:CG (LYS)       
            89.28                A|234:CG (LYS)       
            88.60                A|260:CG (MET)       
            88.60                B|260:CG (MET)       
            88.55                A|104:CD1 (LEU)      
            88.55                B|104:CD1 (LEU)      
            87.43                B|104:CD2 (LEU)      
            87.43                A|104:CD2 (LEU)      
            86.98                B|35:OE1 (GLN)       
            86.98                A|35:OE1 (GLN)       
            86.26                B|63:OE1 (GLN)       
            86.26                A|63:OE1 (GLN)       
            85.05                A|181:CD (GLU)       
            85.05                B|181:CD (GLU)       
            84.87                A|7:O (THR)          
            84.84                A|151:OE1 (GLU)      
            84.84                B|151:OE1 (GLU)      
            84.09                A|234:CD (LYS)       
            84.09                B|234:CD (LYS)       
            83.19                B|22:CG (LYS)        
            83.19                A|22:CG (LYS)        
            82.03                A|283:NZ (LYS)       
            82.03                B|283:NZ (LYS)       
            80.99                B|207:O (ILE)        
            80.44                B|26:OE1 (GLU)       
            80.44                A|26:OE1 (GLU)       
            78.31                A|35:NE2 (GLN)       
            78.31                B|35:NE2 (GLN)       
            76.67                A|234:NZ (LYS)       
            76.67                B|234:NZ (LYS)       
            76.07                B|22:CE (LYS)        
            76.07                A|22:CE (LYS)        
            71.40                A|7:CA (THR)         
            71.24                A|63:NE2 (GLN)       
            71.24                B|63:NE2 (GLN)       
            71.15                B|99:OG1 (THR)       
            71.15                A|99:OG1 (THR)       
            70.15                B|156:OD1 (ASP)      
            70.15                A|156:OD1 (ASP)      
            69.01                A|7:C (THR)          
            68.56                B|234:CE (LYS)       
            68.56                A|234:CE (LYS)       
            68.34                B|283:CE (LYS)       
            68.34                A|283:CE (LYS)       
            68.09                A|14:CE2 (TYR)       
            68.09                B|14:CE2 (TYR)       
            65.56                A|183:O (SER)        
            65.25                B|178:OE1 (GLU)      
            63.69                B|178:OE2 (GLU)      
            62.87                A|181:OE2 (GLU)      
            62.87                B|181:OE2 (GLU)      
            62.30                A|14:CD2 (TYR)       
            62.30                B|14:CD2 (TYR)       
            62.28                B|22:CD (LYS)        
            62.28                A|22:CD (LYS)        
            62.20                B|156:CG (ASP)       
            62.20                A|156:CG (ASP)       
            62.15                A|156:OD2 (ASP)      
            62.15                B|156:OD2 (ASP)      
            61.89                A|181:CG (GLU)       
            61.89                B|181:CG (GLU)       
            61.36                B|207:C (ILE)        
            61.21                A|14:CZ (TYR)        
            61.21                B|14:CZ (TYR)        
            60.79                B|272:O (GLN)        
            60.79                A|272:O (GLN)        
            60.14                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        13.420
       130.3     B|90:CD(PRO)        
       116.4     B|19:CD(PRO)        
       115.5     A|87:CD(PRO)        
       109.2     A|89:CD(GLU)        
       109.1     B|187:CD(PRO)       
       107.6     A|89:CG(GLU)        
       106.7     B|9:CZ(ARG)         
       103.6     A|38:CB(PRO)        
       102.3     B|186:C(HIS)        
       101.6     B|216:CD(PRO)       
       100.8     B|89:C(GLU)         
        99.5     B|187:N(PRO)        
        98.6     A|90:CD(PRO)        
        96.2     B|216:N(PRO)        
        95.4     B|90:N(PRO)         
        95.4     B|215:C(LEU)        
        93.1     B|18:C(VAL)         
        88.7     B|9:NH2(ARG)        
        85.3     A|86:C(ASP)         
        81.9     A|187:CD(PRO)       
        81.6     A|90:CG(PRO)        
        80.8     A|90:CB(PRO)        
        78.4     A|90:CA(PRO)        
        78.3     A|87:N(PRO)         
        76.1     A|89:OE2(GLU)       
        74.5     B|19:N(PRO)         
        73.8     B|18:CA(VAL)        
        73.4     A|187:N(PRO)        
        70.2     A|87:CG(PRO)        
        65.9     B|19:CG(PRO)        
        62.6     B|9:NH1(ARG)        
        60.1     A|89:OE1(GLU)       
        58.9     A|86:O(ASP)         
        57.9     B|22:NZ(LYS)        
        56.9     A|187:CA(PRO)       
        56.3     A|38:CA(PRO)        
        56.2     B|89:O(GLU)         
        54.5     A|186:C(HIS)        
        54.4     A|22:CE(LYS)        
        54.1     A|38:CG(PRO)        
        52.3     A|13:OE1(GLU)       
        52.1     A|186:O(HIS)        
        50.8     A|22:NZ(LYS)        
        49.9     A|186:CA(HIS)       
        49.6     A|90:N(PRO)         
        48.1     B|13:CD(GLU)        
        47.7     B|22:CE(LYS)        
        45.5     A|13:CD(GLU)        
        42.7     A|86:CA(ASP)        
        42.4     B|9:NE(ARG)         
        41.7     B|13:OE2(GLU)       
        41.4     A|10:CD(PRO)        
        40.9     B|215:O(LEU)        
        40.1     B|186:O(HIS)        
        40.0     A|216:CD(PRO)       
        39.5     A|89:CB(GLU)        
        39.2     A|86:CG(ASP)        
        37.9     B|89:CA(GLU)        
        36.5     B|86:C(ASP)         
        36.3     A|87:O(PRO)         
        35.5     A|90:C(PRO)         
        35.5     A|283:NZ(LYS)       
        35.2     B|87:CA(PRO)        
        34.5     A|38:CD(PRO)        
        33.9     A|11:CD(PRO)        
        32.8     A|87:CA(PRO)        
        32.6     A|215:CD2(LEU)      
        31.8     B|87:N(PRO)         
        31.7     B|86:CA(ASP)        
        31.7     B|204:O(ILE)        
        31.6     B|13:CG(GLU)        
        31.4     B|89:CG(GLU)        
        30.5     A|86:OD1(ASP)       
        30.3     A|204:O(ILE)        
        29.6     B|218:O(GLU)        
        28.7     B|87:CD(PRO)        
        28.6     B|90:CA(PRO)        
        28.5     A|86:CB(ASP)        
        27.7     B|86:O(ASP)         
        27.6     B|216:CA(PRO)       
        26.7     A|204:CG2(ILE)      
        26.5     A|215:C(LEU)        
        25.7     B|204:C(ILE)        
        25.5     A|204:C(ILE)        
        25.2     A|87:CB(PRO)        
        25.0     A|89:CA(GLU)        
        25.0     B|204:CG2(ILE)      
        24.6     A|89:C(GLU)         
        24.5     B|93:O(LEU)         
        24.4     B|10:CD(PRO)        
        24.4     B|216:O(PRO)        
        24.3     A|220:CG(MET)       
        23.7     B|203:O(GLU)        
        23.7     A|10:CG(PRO)        
        23.6     A|22:CD(LYS)        
        23.5     B|90:CG(PRO)        
        23.4     A|13:OE2(GLU)       
        23.3     A|242:O(THR)        
        23.1     A|203:O(GLU)        
        22.8     B|205:N(GLN)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
