 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0172       0.879      7285.26       1.544
     ANGL bond angles (degs)        6406       2.000        2.25       1.406     25340.39       3.956
     TORS split-harmonic tors       1049       0.000       24.33       1.555         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.33                  3438.97       3.278
     TRIG.onal planes (angs)         110       2.000      0.0125       0.624        85.62       0.778
     PLAN general plane (angs)       666       5.000      0.0380       1.900     12018.66      18.046
     BCORrelations (angs*2)         4718      20.000       1.979       0.338     10757.33       2.280
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5498       4.000                             78451.68
     CHIRAL (gelly semiharmon)       584       5.000                               129.88
     SIM similarity restraint for NCS and/or TARGET                              11367.77
     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                           8.04 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        12 bond lengths. Worst is    10.1 sigs     1.33 Angs B|90:CD=N (PRO)
 WARNING:        54 bond angles.  Worst is    26.7 sigs    72.26 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:        11 planes.       Worst is    22.7 sigs     0.45 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:       118 idealD contacts. Worst    16.7 sigs     0.34 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0172         2.251  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.333       1.474       0.141       0.014      10.102    B|90:CD=N (PRO)
       1.877       1.506      -0.371       0.039      -9.508    A|90:CB=CG (PRO)
       1.765       1.512      -0.253       0.027      -9.386    A|90:CG=CD (PRO)
       1.917       1.495      -0.422       0.050      -8.432    A|38:CB=CG (PRO)
       1.707       1.512      -0.195       0.027      -7.219    A|187:CG=CD (PRO)
       1.093       1.229       0.136       0.019       7.177    A|86:C=O (ASP)
       1.210       1.338       0.128       0.019       6.720    A|86:C(ASP)=A|87:N(PRO)
       1.681       1.525      -0.156       0.026      -6.008    B|18:CA=C (VAL)
       1.681       1.525      -0.156       0.026      -6.000    B|89:CA=C (GLU)
       1.221       1.495       0.274       0.050       5.487    B|216:CB=CG (PRO)
       1.596       1.515      -0.081       0.015      -5.405    A|89:CG=CD (GLU)
       1.621       1.486      -0.135       0.025      -5.384    B|22:CE=NZ (LYS)
       1.639       1.535      -0.104       0.022      -4.718    B|9:CA=CB (ARG)
       1.357       1.249      -0.108       0.023      -4.713    A|86:CG=OD1 (ASP)
       1.617       1.524      -0.093       0.020      -4.671    A|90:CA=C (PRO)
       1.324       1.506       0.182       0.039       4.671    A|187:CB=CG (PRO)
       1.386       1.326      -0.060       0.013      -4.636    B|9:CZ=NH1 (ARG)
       1.636       1.535      -0.101       0.022      -4.597    B|89:CA=CB (GLU)
       1.549       1.459      -0.090       0.020      -4.484    B|215:N=CA (LEU)
       1.431       1.533       0.102       0.023       4.449    B|215:CA=CB (LEU)
       1.547       1.459      -0.088       0.020      -4.388    A|186:N=CA (HIS)
       1.609       1.524      -0.085       0.020      -4.270    A|187:CA=C (PRO)
       1.433       1.336      -0.097       0.023      -4.217    B|8:C(SER)=B|9:N(ARG)
       1.609       1.533      -0.076       0.018      -4.214    A|90:CA=CB (PRO)
       1.285       1.495       0.210       0.050       4.192    B|90:CB=CG (PRO)
       1.376       1.509       0.133       0.032       4.156    A|220:CB=CG (MET)
       1.639       1.502      -0.137       0.033      -4.153    B|187:CG=CD (PRO)
       1.604       1.524      -0.080       0.020      -3.986    B|187:CA=C (PRO)
       1.427       1.336      -0.091       0.023      -3.969    A|185:C(THR)=A|186:N(HIS)
       1.603       1.533      -0.070       0.018      -3.913    B|19:CA=CB (PRO)
       1.304       1.228      -0.076       0.020      -3.824    A|90:C=O (PRO)
       1.426       1.525       0.099       0.026       3.792    A|186:CA=C (HIS)
       1.426       1.525       0.099       0.026       3.789    A|217:CA=C (GLU)
       1.359       1.506       0.147       0.039       3.779    B|19:CB=CG (PRO)
       1.532       1.468      -0.064       0.017      -3.760    A|87:N=CA (PRO)
       1.300       1.229      -0.071       0.019      -3.734    A|18:C=O (VAL)
       1.622       1.525      -0.097       0.026      -3.730    B|9:CA=C (ARG)
       1.299       1.229      -0.070       0.019      -3.682    A|215:C=O (LEU)
       1.619       1.521      -0.098       0.027      -3.613    B|9:CB=CG (ARG)
       1.596       1.524      -0.072       0.020      -3.611    B|10:CA=C (PRO)
       1.596       1.524      -0.072       0.020      -3.596    B|87:CA=C (PRO)
       1.618       1.543      -0.075       0.021      -3.569    B|18:CA=CB (VAL)
       1.425       1.474       0.049       0.014       3.531    B|19:CD=N (PRO)
       1.280       1.326       0.046       0.013       3.519    B|144:CZ=NH1 (ARG)
       1.394       1.502       0.108       0.033       3.278    A|216:CG=CD (PRO)
       1.440       1.525       0.085       0.026       3.265    A|205:CA=C (GLN)
       1.523       1.468      -0.055       0.017      -3.243    A|90:N=CA (PRO)
       1.395       1.502       0.107       0.033       3.228    B|216:CG=CD (PRO)
       1.395       1.514       0.119       0.037       3.225    B|104:CG=CD2 (LEU)
       1.429       1.474       0.045       0.014       3.224    B|216:CD=N (PRO)
       1.395       1.459       0.064       0.020       3.220    A|218:N=CA (GLU)
       1.442       1.525       0.083       0.026       3.210    B|185:CA=C (THR)
       1.442       1.525       0.083       0.026       3.199    A|203:CA=C (GLU)
       1.442       1.525       0.083       0.026       3.180    B|203:CA=C (GLU)
       1.278       1.338       0.060       0.019       3.156    B|89:C(GLU)=B|90:N(PRO)
       1.585       1.524      -0.061       0.020      -3.057    A|11:CA=C (PRO)
       1.464       1.524       0.060       0.020       3.023    B|216:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      72.262     128.400      56.138       2.100      26.732    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      74.230     128.400      54.170       2.100      25.795    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      81.703     128.400      46.697       2.100      22.237    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      81.299     111.700      30.401       1.400      21.715    B|187:CA=N=CD (PRO)
     151.413     119.300     -32.113       1.500     -21.409    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      78.789     120.600      41.811       2.200      19.005    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      86.385     103.200      16.815       1.500      11.210    A|87:CG=CD=N (PRO)
     105.309     128.400      23.091       2.100      10.996    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
      96.641     111.500      14.859       1.400      10.614    B|19:CA=N=CD (PRO)
      99.491     120.100      20.609       2.100       9.814    B|215:CA=C=O (LEU)
     133.762     119.300     -14.462       1.500      -9.641    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
      88.305     111.000      22.695       2.700       8.406    B|185:N=CA=C (THR)
     116.103     120.300       4.197       0.500       8.395    B|144:NE=CZ=NH2 (ARG)
     142.626     121.700     -20.926       2.500      -8.371    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      90.549     112.100      21.551       2.600       8.289    A|216:N=CA=C (PRO)
     105.352     121.100      15.748       1.900       8.288    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.978     103.800       9.822       1.200       8.185    A|187:CG=CD=N (PRO)
      89.911     111.000      21.089       2.700       7.811    B|218:N=CA=C (GLU)
     141.048     121.700     -19.348       2.500      -7.739    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     116.472     120.300       3.828       0.500       7.655    A|72:NE=CZ=NH1 (ARG)
     104.398     120.100      15.702       2.100       7.477    B|86:CA=C=O (ASP)
     134.258     114.200     -20.058       2.700      -7.429    A|89:CB=CG=CD (GLU)
     123.824     120.300      -3.524       0.500      -7.048    A|72:NE=CZ=NH2 (ARG)
      89.594     105.400      15.806       2.300       6.872    B|19:CB=CG=CD (PRO)
     138.436     121.700     -16.736       2.500      -6.694    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     143.037     127.000     -16.037       2.400      -6.682    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
      95.278     112.100      16.822       2.600       6.470    B|19:N=CA=C (PRO)
      93.904     111.000      17.096       2.700       6.332    B|222:N=CA=C (PHE)
      99.638     117.100      17.462       2.800       6.236    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     137.271     121.700     -15.571       2.500      -6.228    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     102.817     111.500       8.683       1.400       6.202    A|187:CA=N=CD (PRO)
     123.382     120.300      -3.082       0.500      -6.164    B|144:NE=CZ=NH1 (ARG)
      94.381     111.000      16.619       2.700       6.155    A|204:N=CA=C (ILE)
      94.842     111.000      16.158       2.700       5.984    A|86:N=CA=C (ASP)
      94.938     111.000      16.062       2.700       5.949    B|155:N=CA=C (TRP)
     141.240     127.000     -14.240       2.400      -5.933    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     123.249     120.300      -2.949       0.500      -5.899    B|9:NE=CZ=NH2 (ARG)
     132.213     121.100     -11.113       1.900      -5.849    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
     136.228     121.700     -14.528       2.500      -5.811    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     103.596     111.700       8.104       1.400       5.789    B|216:CA=N=CD (PRO)
      95.717     111.000      15.283       2.700       5.660    B|204:N=CA=C (ILE)
     110.376     121.100      10.724       1.900       5.644    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
      97.479     112.100      14.621       2.600       5.623    A|90:N=CA=C (PRO)
      95.821     111.000      15.179       2.700       5.622    A|242:N=CA=C (THR)
      97.977     112.100      14.123       2.600       5.432    A|87:N=CA=C (PRO)
     134.967     121.700     -13.267       2.500      -5.307    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     134.920     121.700     -13.220       2.500      -5.288    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
      96.747     111.000      14.253       2.700       5.279    B|93:N=CA=C (LEU)
     134.765     121.700     -13.065       2.500      -5.226    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     134.749     121.700     -13.049       2.500      -5.220    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
      93.437     105.400      11.963       2.300       5.201    A|90:CB=CG=CD (PRO)
     134.697     121.700     -12.997       2.500      -5.199    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     117.712     120.300       2.588       0.500       5.176    B|9:NE=CZ=NH1 (ARG)
     101.480     111.600      10.120       2.000       5.060    B|204:CB=CA=C (ILE)
      97.523     111.000      13.477       2.700       4.991    A|217:N=CA=C (GLU)
     134.159     121.700     -12.459       2.500      -4.984    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     134.136     121.700     -12.436       2.500      -4.974    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     117.965     128.400      10.435       2.100       4.969    B|86:C(ASP)=B|87:N(PRO)=B|87:CD(PRO)
     119.483     110.600      -8.883       1.800      -4.935    B|86:N=CA=CB (ASP)
     134.030     121.700     -12.330       2.500      -4.932    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     109.754     120.100      10.346       2.100       4.927    B|89:CA=C=O (GLU)
     101.739     110.600       8.861       1.800       4.923    A|186:N=CA=CB (HIS)
     104.853     111.700       6.847       1.400       4.890    B|11:CA=N=CD (PRO)
     126.471     119.300      -7.171       1.500      -4.781    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     110.254     103.200      -7.054       1.500      -4.703    B|90:CG=CD=N (PRO)
     133.409     121.700     -11.709       2.500      -4.684    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     103.987     117.100      13.113       2.800       4.683    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     104.029     117.100      13.071       2.800       4.668    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     101.101     110.400       9.299       2.000       4.650    B|208:N=CA=CB (LEU)
     133.306     121.700     -11.606       2.500      -4.643    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     117.983     120.300       2.317       0.500       4.633    A|144:NE=CZ=NH1 (ARG)
     133.220     121.700     -11.520       2.500      -4.608    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     133.115     121.700     -11.415       2.500      -4.566    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     100.263     112.100      11.837       2.600       4.553    A|10:N=CA=C (PRO)
     105.396     111.700       6.304       1.400       4.503    B|90:CA=N=CD (PRO)
      98.905     111.000      12.095       2.700       4.480    B|269:N=CA=C (THR)
     132.844     121.700     -11.144       2.500      -4.457    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     122.524     120.300      -2.224       0.500      -4.447    A|144:NE=CZ=NH2 (ARG)
     132.805     121.700     -11.105       2.500      -4.442    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     105.508     111.700       6.192       1.400       4.423    B|10:CA=N=CD (PRO)
     132.468     121.700     -10.768       2.500      -4.307    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.157     120.300       2.143       0.500       4.286    A|184:NE=CZ=NH2 (ARG)
     105.187     117.100      11.913       2.800       4.255    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
     105.745     111.700       5.955       1.400       4.254    A|11:CA=N=CD (PRO)
      99.545     111.000      11.455       2.700       4.243    A|59:N=CA=C (ASP)
     122.455     111.000     -11.455       2.700      -4.243    B|18:N=CA=C (VAL)
     132.300     121.700     -10.600       2.500      -4.240    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
      96.926     104.800       7.874       1.900       4.144    A|87:CA=CB=CG (PRO)
     118.668     110.400      -8.268       2.000      -4.134    B|89:CB=CA=C (GLU)
     137.076     128.400      -8.676       2.100      -4.131    A|10:C(PRO)=A|11:N(PRO)=A|11:CD(PRO)
     100.450     111.600      11.150       2.700       4.130    A|242:CB=CA=C (THR)
     132.019     121.700     -10.319       2.500      -4.128    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     118.638     110.400      -8.238       2.000      -4.119    B|9:CB=CA=C (ARG)
     102.376     110.200       7.824       1.900       4.118    B|215:CB=CA=C (LEU)
      97.077     103.200       6.123       1.500       4.082    B|10:CG=CD=N (PRO)
      90.594     106.500      15.906       3.900       4.078    B|187:CB=CG=CD (PRO)
     111.544     121.700      10.156       2.500       4.062    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     131.810     121.700     -10.110       2.500      -4.044    A|222:C(PHE)=A|223:N(MET)=A|223:CA(MET)
     100.093     111.000      10.907       2.700       4.040    B|59:N=CA=C (ASP)
     131.600     121.700      -9.900       2.500      -3.960    A|214:C(SER)=A|215:N(LEU)=A|215:CA(LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.384      90.000      87.616      20.000       4.381    A|81:CA=CB=CG=CD1 (PHE)
       6.559      90.000      83.441      20.000       4.172    B|53:CA=CB=CG=CD1 (TRP)
       6.603      90.000      83.397      20.000       4.170    A|53:CA=CB=CG=CD1 (TRP)
       6.627      90.000      83.373      20.000       4.169    B|81:CA=CB=CG=CD1 (PHE)
     120.040     180.000      59.960      15.000       3.997    B|94:CA=CB=CG=CD (GLU)
     120.076     180.000      59.924      15.000       3.995    B|154:N=CA=CB=CG2 (THR)
     120.319     180.000      59.681      15.000       3.979    A|89:CA=CB=CG=CD (GLU)
    -120.479    -180.000     -59.521      15.000      -3.968    B|13:CA=CB=CG=CD (GLU)
    -121.171    -180.000     -58.829      15.000      -3.922    B|31:N=CA=CB=CG (LEU)
    -121.275    -180.000     -58.725      15.000      -3.915    A|234:CA=CB=CG=CD (LYS)
     121.418     180.000      58.582      15.000       3.905    B|217:N=CA=CB=CG (GLU)
    -118.313     -60.000      58.313      15.000       3.888    A|58:CA=CB=CG=CD2 (LEU)
    -117.987     -60.000      57.987      15.000       3.866    A|184:N=CA=CB=CG (ARG)
    -117.925     -60.000      57.925      15.000       3.862    B|260:CB=CG=SD=CE (MET)
    -122.176    -180.000     -57.824      15.000      -3.855    A|181:N=CA=CB=CG (GLU)
       2.722      60.000      57.278      15.000       3.819    B|31:CA=CB=CG=CD2 (LEU)
      -2.733     -60.000     -57.267      15.000      -3.818    B|230:CG=CD=CE=NZ (LYS)
    -117.114     -60.000      57.114      15.000       3.808    B|209:N=CA=CB=CG (GLU)
      14.189      90.000      75.811      20.000       3.791    A|139:CA=CB=CG=CD1 (TYR)
    -165.192     -90.000      75.192      20.000       3.760    A|186:CA=CB=CG=ND1 (HIS)
      14.887      90.000      75.113      20.000       3.756    B|139:CA=CB=CG=CD1 (TYR)
     123.704     180.000      56.296      15.000       3.753    B|260:CA=CB=CG=SD (MET)
     124.278     180.000      55.722      15.000       3.715    B|57:N=CA=CB=CG2 (ILE)
     115.309      60.000     -55.309      15.000      -3.687    A|147:CA=CB=CG=CD (LYS)
     124.852     180.000      55.148      15.000       3.677    B|122:CG=CD=CE=NZ (LYS)
    -125.002    -180.000     -54.998      15.000      -3.667    A|106:CA=CB=CG=CD (LYS)
     125.334     180.000      54.666      15.000       3.644    A|94:CA=CB=CG=CD (GLU)
     114.635      60.000     -54.635      15.000      -3.642    A|283:CG=CD=CE=NZ (LYS)
    -114.242     -60.000      54.242      15.000       3.616    A|209:N=CA=CB=CG (GLU)
    -125.881    -180.000     -54.119      15.000      -3.608    B|58:CA=CB=CG=CD2 (LEU)
     113.637      60.000     -53.637      15.000      -3.576    B|89:N=CA=CB=CG (GLU)
    -113.533     -60.000      53.533      15.000       3.569    B|186:N=CA=CB=CG (HIS)
     126.577     180.000      53.423      15.000       3.562    A|111:CA=CB=CG=CD2 (LEU)
    -127.291    -180.000     -52.709      15.000      -3.514    A|12:N=CA=CB=CG (LEU)
     127.454     180.000      52.546      15.000       3.503    A|204:N=CA=CB=CG2 (ILE)
     127.827     180.000      52.173      15.000       3.478    B|217:CA=CB=CG=CD (GLU)
     127.940     180.000      52.060      15.000       3.471    B|111:CA=CB=CG=CD2 (LEU)
    -110.945     -60.000      50.945      15.000       3.396    B|9:N=CA=CB=CG (ARG)
     129.174     180.000      50.826      15.000       3.388    B|234:CG=CD=CE=NZ (LYS)
    -110.473     -60.000      50.473      15.000       3.365    B|178:N=CA=CB=CG (GLU)
    -129.733    -180.000     -50.267      15.000      -3.351    A|275:CA=CB=CG=CD (ARG)
    -129.740    -180.000     -50.260      15.000      -3.351    B|182:CA=CB=CG=CD2 (LEU)
    -129.816    -180.000     -50.184      15.000      -3.346    B|287:N=CA=CB=SG (CYS)
    -130.796    -180.000     -49.204      15.000      -3.280    A|287:N=CA=CB=SG (CYS)
     130.819     180.000      49.181      15.000       3.279    A|289:CA=CB=CG=CD2 (LEU)
    -108.884     -60.000      48.884      15.000       3.259    B|41:CA=CB=CG=CD2 (LEU)
     108.612      60.000     -48.612      15.000      -3.241    A|209:CA=CB=CG=CD (GLU)
    -108.222     -60.000      48.222      15.000       3.215    A|206:CB=CG=CD=CE (LYS)
     108.202      60.000     -48.202      15.000      -3.213    B|209:CA=CB=CG=CD (GLU)
    -131.866    -180.000     -48.134      15.000      -3.209    B|184:CB=CG=CD=NE (ARG)
    -131.982    -180.000     -48.018      15.000      -3.201    A|60:N=CA=CB=CG (MET)
    -132.050    -180.000     -47.950      15.000      -3.197    B|242:N=CA=CB=CG2 (THR)
    -132.057    -180.000     -47.943      15.000      -3.196    B|60:N=CA=CB=CG (MET)
    -107.851     -60.000      47.851      15.000       3.190    A|41:CA=CB=CG=CD2 (LEU)
    -132.385    -180.000     -47.615      15.000      -3.174    B|289:N=CA=CB=CG (LEU)
    -132.401    -180.000     -47.599      15.000      -3.173    B|260:N=CA=CB=CG (MET)
    -107.568     -60.000      47.568      15.000       3.171    B|206:CB=CG=CD=CE (LYS)
    -132.466    -180.000     -47.534      15.000      -3.169    A|289:N=CA=CB=CG (LEU)
     132.520     180.000      47.480      15.000       3.165    A|223:CB=CG=SD=CE (MET)
     133.105     180.000      46.895      15.000       3.126    B|147:CA=CB=CG=CD (LYS)
    -133.255    -180.000     -46.745      15.000      -3.116    A|151:N=CA=CB=CG (GLU)
    -133.412    -180.000     -46.588      15.000      -3.106    A|13:N=CA=CB=CG (GLU)
    -106.508     -60.000      46.508      15.000       3.101    A|147:N=CA=CB=CG (LYS)
     133.522     180.000      46.478      15.000       3.099    B|174:CA=CB=CG=CD (GLN)
    -133.546    -180.000     -46.454      15.000      -3.097    A|184:CB=CG=CD=NE (ARG)
    -133.630    -180.000     -46.370      15.000      -3.091    B|275:CA=CB=CG=CD (ARG)
    -106.335     -60.000      46.335      15.000       3.089    B|181:CA=CB=CG=CD (GLU)
     106.132      60.000     -46.132      15.000      -3.075    B|205:CA=CB=CG=CD (GLN)
    -133.908    -180.000     -46.092      15.000      -3.073    A|182:CA=CB=CG=CD2 (LEU)
    -105.987     -60.000      45.987      15.000       3.066    A|230:N=CA=CB=CG (LYS)
    -134.252    -180.000     -45.748      15.000      -3.050    A|22:N=CA=CB=CG (LYS)
     134.298     180.000      45.702      15.000       3.047    B|266:N=CA=CB=CG2 (THR)
     134.342     180.000      45.658      15.000       3.044    A|266:N=CA=CB=CG2 (THR)
     134.425     180.000      45.575      15.000       3.038    A|234:N=CA=CB=CG (LYS)
    -105.367     -60.000      45.367      15.000       3.024    A|93:CA=CB=CG=CD2 (LEU)
    -105.275     -60.000      45.275      15.000       3.018    B|181:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.453       0.020      22.660    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.352       0.020      17.621    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.274       0.020      13.700    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.241       0.020      12.034    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.237       0.020      11.837    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.181       0.020       9.046    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.160       0.020       8.008    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.144       0.020       7.184    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.126       0.020       6.307    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.113       0.020       5.652    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.111       0.020       5.542    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.098       0.020       4.877    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.094       0.020       4.687    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.093       0.020       4.634    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.091       0.020       4.546    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.080       0.020       3.994    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.075       0.020       3.769    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.070       0.020       3.520    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.070       0.020       3.506    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.070       0.020       3.500    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.069       0.020       3.436    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.067       0.020       3.361    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.067       0.020       3.359    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.065       0.020       3.235    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.063       0.020       3.142    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.132    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
       0.335       3.670       3.335       0.200      16.673    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.619       3.440       2.821       0.200      14.104    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.202       3.840       2.638       0.200      13.191    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.231       3.840       2.609       0.200      13.043    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.134       3.670       2.536       0.200      12.678    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.137       3.670       2.533       0.200      12.665    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.034       3.520       2.486       0.200      12.431    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.141       3.520       2.379       0.200      11.894    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       0.503       2.820       2.317       0.200      11.586    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.077       3.350       2.273       0.200      11.365    B|13:CD(GLU)=B|22:NZ(LYS)
       1.221       3.440       2.219       0.200      11.095    A|13:OE1(GLU)=A|22:CE(LYS)
       1.319       3.520       2.201       0.200      11.006    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.347       3.520       2.173       0.200      10.864    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.306       3.470       2.164       0.200      10.821    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.532       3.670       2.138       0.200      10.690    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.541       3.670       2.129       0.200      10.644    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.468       3.570       2.102       0.200      10.508    B|18:CA(VAL)=B|19:CD(PRO)
       1.345       3.440       2.095       0.200      10.474    B|13:OE2(GLU)=B|22:CE(LYS)
       1.816       3.870       2.054       0.200      10.270    B|18:CA(VAL)=B|19:CG(PRO)
       1.652       3.700       2.048       0.200      10.240    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.512       3.550       2.038       0.200      10.189    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.319       3.350       2.031       0.200      10.155    A|13:CD(GLU)=A|22:NZ(LYS)
       1.249       3.270       2.021       0.200      10.105    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       1.742       3.670       1.928       0.200       9.641    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.534       3.440       1.906       0.200       9.528    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.828       3.700       1.872       0.200       9.361    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.662       3.520       1.858       0.200       9.290    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.596       3.440       1.844       0.200       9.222    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.207       3.040       1.833       0.200       9.167    A|86:O(ASP)=A|87:O(PRO)
       2.007       3.840       1.833       0.200       9.164    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.019       2.820       1.801       0.200       9.005    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.760       3.550       1.790       0.200       8.951    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.300       3.040       1.740       0.200       8.699    B|203:O(GLU)=B|204:O(ILE)
       1.715       3.440       1.725       0.200       8.626    A|13:OE1(GLU)=A|22:CD(LYS)
       1.728       3.440       1.712       0.200       8.561    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.484       3.190       1.706       0.200       8.529    B|215:O(LEU)=B|216:CD(PRO)
       1.759       3.440       1.681       0.200       8.404    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.196       3.860       1.664       0.200       8.318    A|215:CD2(LEU)=A|220:CG(MET)
       2.179       3.840       1.661       0.200       8.303    B|89:CG(GLU)=B|90:CD(PRO)
       1.389       3.040       1.651       0.200       8.257    A|203:O(GLU)=A|204:O(ILE)
       1.891       3.540       1.649       0.200       8.246    A|204:CG2(ILE)=A|205:N(GLN)
       1.711       3.350       1.639       0.200       8.193    A|279:CG(ASP)=A|283:NZ(LYS)
       2.034       3.670       1.636       0.200       8.182    B|13:CD(GLU)=B|22:CE(LYS)
       1.906       3.520       1.614       0.200       8.071    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.607       3.200       1.593       0.200       7.966    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.604       3.190       1.586       0.200       7.931    B|186:O(HIS)=B|187:CD(PRO)
       1.968       3.540       1.572       0.200       7.861    B|204:CG2(ILE)=B|205:N(GLN)
       1.782       3.350       1.568       0.200       7.838    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.113       3.670       1.557       0.200       7.785    A|13:CD(GLU)=A|22:CE(LYS)
       1.805       3.350       1.545       0.200       7.727    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.311       3.820       1.509       0.200       7.547    A|215:CD2(LEU)=A|220:SD(MET)
       2.377       3.860       1.483       0.200       7.413    B|18:CG1(VAL)=B|19:CG(PRO)
       2.365       3.840       1.475       0.200       7.376    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.096       3.570       1.474       0.200       7.372    A|86:CA(ASP)=A|87:CD(PRO)
       1.732       3.190       1.458       0.200       7.288    B|89:O(GLU)=B|90:CD(PRO)
       2.413       3.870       1.457       0.200       7.284    B|18:CB(VAL)=B|19:CG(PRO)
       2.391       3.840       1.449       0.200       7.245    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.392       3.840       1.448       0.200       7.238    B|13:CG(GLU)=B|22:CE(LYS)
       1.599       3.040       1.441       0.200       7.203    A|241:O(THR)=A|242:O(THR)
       1.617       3.040       1.423       0.200       7.116    B|92:O(GLY)=B|93:O(LEU)
       1.624       3.040       1.416       0.200       7.080    B|216:O(PRO)=B|218:O(GLU)
       1.704       3.120       1.416       0.200       7.079    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.044       3.440       1.396       0.200       6.981    B|7:O(THR)=B|11:CD(PRO)
       2.452       3.840       1.388       0.200       6.939    A|10:CD(PRO)=A|11:CD(PRO)
       1.664       3.040       1.376       0.200       6.879    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.149       3.520       1.371       0.200       6.856    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.455       2.820       1.365       0.200       6.825    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.095       3.440       1.345       0.200       6.727    A|214:O(SER)=A|216:CD(PRO)
       2.140       3.470       1.330       0.200       6.651    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.200       3.520       1.320       0.200       6.598    B|13:CG(GLU)=B|22:NZ(LYS)
       1.731       3.040       1.309       0.200       6.544    B|219:O(THR)=B|222:O(PHE)
       2.218       3.520       1.302       0.200       6.510    B|18:N(VAL)=B|19:CD(PRO)
       2.595       3.880       1.285       0.200       6.427    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.458       2.740       1.282       0.200       6.409    B|14:OH(TYR)=B|166:OE2(GLU)
       2.002       3.270       1.268       0.200       6.338    B|203:C(GLU)=B|204:O(ILE)
       2.173       3.440       1.267       0.200       6.335    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       1.775       3.040       1.265       0.200       6.327    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.187       3.440       1.253       0.200       6.265    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.792       3.040       1.248       0.200       6.241    B|29:O(GLY)=B|30:O(PRO)
       2.599       3.840       1.241       0.200       6.207    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.329       3.570       1.241       0.200       6.203    B|89:CA(GLU)=B|90:CD(PRO)
       2.038       3.270       1.232       0.200       6.160    A|86:C(ASP)=A|87:O(PRO)
       1.598       2.820       1.222       0.200       6.112    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.220       3.440       1.220       0.200       6.101    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.307       3.520       1.213       0.200       6.063    A|217:CG(GLU)=A|218:N(GLU)
       2.459       3.670       1.211       0.200       6.053    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.072       3.270       1.198       0.200       5.990    A|203:C(GLU)=A|204:O(ILE)
       2.650       3.840       1.190       0.200       5.948    A|10:CG(PRO)=A|11:CD(PRO)
       2.087       3.270       1.183       0.200       5.917    A|86:O(ASP)=A|87:C(PRO)
       1.562       2.740       1.178       0.200       5.892    A|14:OH(TYR)=A|166:OE2(GLU)
       2.680       3.840       1.160       0.200       5.798    B|89:CB(GLU)=B|90:CD(PRO)
       2.371       3.520       1.149       0.200       5.745    A|9:N(ARG)=A|10:CD(PRO)
       2.303       3.440       1.137       0.200       5.686    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.704       3.840       1.136       0.200       5.678    B|13:CG(GLU)=B|22:CD(LYS)
       2.342       3.460       1.118       0.200       5.589    A|57:O=CG2 (ILE)
       2.154       3.270       1.116       0.200       5.581    B|216:C(PRO)=B|218:O(GLU)
       2.333       3.440       1.107       0.200       5.534    B|207:O(ILE)=B|210:CB(PHE)
       2.173       3.270       1.097       0.200       5.487    A|241:C(THR)=A|242:O(THR)
       2.745       3.840       1.095       0.200       5.475    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.589       3.670       1.081       0.200       5.407    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -21.753      -0.470      21.283       6.380       3.336    B|10:C=O (PRO)
 

  Have      0 atom centres with inverted chirality and 
            5 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   -10.930   -25.000   -14.070     3.000    -4.690  (half harmonic - active)
                                             B|86:CA     ASP     1.00    58.01
                                              B|86:N     ASP     1.00    56.16
                                             B|86:CB     ASP     1.00    59.53
                                              B|86:C     ASP     1.00    67.26
  
 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)
             5.25                B|178:CB (GLU)       
             5.23                A|272:O (GLN)        
             5.23                B|272:O (GLN)        
             4.84                B|178:O (GLU)        
             4.48                A|183:OG (SER)       
             4.46                B|18:O (VAL)         
             4.40                A|18:O (VAL)         
             4.31                B|104:CG (LEU)       
             4.26                A|104:CG (LEU)       
             3.91                A|183:CB (SER)       
             3.62                A|156:N (ASP)        
             3.60                A|289:CD1 (LEU)      
             3.59                B|156:N (ASP)        
             3.59                B|289:CD1 (LEU)      
             3.59                B|92:CA (GLY)        
             3.49                B|207:CB (ILE)       
             3.47                A|92:CA (GLY)        
             3.44                B|147:CD (LYS)       
             3.41                A|147:CD (LYS)       
             3.39                B|207:CG1 (ILE)      
             3.35                B|207:CD1 (ILE)      
             3.28                A|18:C (VAL)         
             3.23                A|99:OG1 (THR)       
             3.17                A|99:O (THR)         
             3.15                B|154:O (THR)        
             3.14                B|207:C (ILE)        
             3.12                A|237:CE (MET)       
             3.11                A|154:O (THR)        
             3.08                A|18:CA (VAL)        
             3.04                B|99:O (THR)         
             3.02                B|237:CE (MET)       
             3.01                B|23:O (TYR)         
 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
            99.32                B|23:OH (TYR)        
            99.32                A|23:OH (TYR)        
            99.13                B|35:CG (GLN)        
            99.13                A|35:CG (GLN)        
            95.00                A|154:CG2 (THR)      
            95.00                B|154:CG2 (THR)      
            93.40                A|177:NE2 (GLN)      
            93.40                B|177:NE2 (GLN)      
            93.29                B|154:OG1 (THR)      
            93.29                A|154:OG1 (THR)      
            91.93                A|177:OE1 (GLN)      
            91.93                B|177:OE1 (GLN)      
            91.91                B|26:OE2 (GLU)       
            91.91                A|26:OE2 (GLU)       
            89.67                A|181:OE1 (GLU)      
            89.67                B|181:OE1 (GLU)      
            87.66                B|234:CG (LYS)       
            87.66                A|234:CG (LYS)       
            87.53                B|35:OE1 (GLN)       
            87.53                A|35:OE1 (GLN)       
            87.49                A|104:CD2 (LEU)      
            87.49                B|104:CD2 (LEU)      
            87.29                B|260:CE (MET)       
            87.29                A|260:CE (MET)       
            87.00                B|260:CG (MET)       
            87.00                A|260:CG (MET)       
            86.53                A|104:CD1 (LEU)      
            86.53                B|104:CD1 (LEU)      
            86.44                A|63:OE1 (GLN)       
            86.44                B|63:OE1 (GLN)       
            85.07                B|181:CD (GLU)       
            85.07                A|181:CD (GLU)       
            84.90                B|283:NZ (LYS)       
            84.90                A|283:NZ (LYS)       
            83.48                A|7:O (THR)          
            83.40                B|234:CD (LYS)       
            83.40                A|234:CD (LYS)       
            83.26                B|22:CG (LYS)        
            83.26                A|22:CG (LYS)        
            79.28                B|207:O (ILE)        
            78.74                A|26:OE1 (GLU)       
            78.74                B|26:OE1 (GLU)       
            77.05                A|35:NE2 (GLN)       
            77.05                B|35:NE2 (GLN)       
            75.45                A|151:OE1 (GLU)      
            75.45                B|151:OE1 (GLU)      
            75.35                B|22:CE (LYS)        
            75.35                A|22:CE (LYS)        
            75.12                B|234:NZ (LYS)       
            75.12                A|234:NZ (LYS)       
            68.05                A|7:CA (THR)         
            67.84                B|63:NE2 (GLN)       
            67.84                A|63:NE2 (GLN)       
            66.44                B|234:CE (LYS)       
            66.44                A|234:CE (LYS)       
            65.56                A|7:C (THR)          
            65.53                B|178:OE1 (GLU)      
            65.42                A|156:OD1 (ASP)      
            65.42                B|156:OD1 (ASP)      
            64.94                B|178:OE2 (GLU)      
            63.52                A|183:O (SER)        
            62.74                A|99:OG1 (THR)       
            62.74                B|99:OG1 (THR)       
            61.31                B|178:CD (GLU)       
            60.95                A|22:CD (LYS)        
            60.95                B|22:CD (LYS)        
            60.89                B|181:OE2 (GLU)      
            60.89                A|181:OE2 (GLU)      
            60.87                A|14:CE2 (TYR)       
            60.87                B|14:CE2 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.406
       118.5     B|90:CD(PRO)        
       112.6     A|38:CB(PRO)        
       109.3     A|89:CD(GLU)        
       104.6     A|90:CG(PRO)        
        91.3     A|89:CG(GLU)        
        89.7     B|9:NH2(ARG)        
        88.6     B|9:CZ(ARG)         
        88.2     B|187:N(PRO)        
        88.2     B|89:C(GLU)         
        87.3     B|90:N(PRO)         
        86.9     A|90:CB(PRO)        
        84.0     A|90:CD(PRO)        
        81.6     B|187:CD(PRO)       
        81.4     A|89:OE2(GLU)       
        73.3     B|19:CD(PRO)        
        67.6     B|186:C(HIS)        
        65.1     A|87:CG(PRO)        
        60.1     A|90:CA(PRO)        
        59.3     B|215:C(LEU)        
        57.4     B|89:O(GLU)         
        57.2     A|38:CG(PRO)        
        57.1     B|9:NH1(ARG)        
        55.9     B|18:CA(VAL)        
        55.7     A|89:OE1(GLU)       
        55.3     B|22:NZ(LYS)        
        55.0     B|216:CD(PRO)       
        53.8     B|187:CA(PRO)       
        53.0     B|216:N(PRO)        
        52.2     B|89:CA(GLU)        
        49.0     A|87:CD(PRO)        
        47.9     A|38:CA(PRO)        
        46.8     B|19:CG(PRO)        
        44.5     A|86:O(ASP)         
        43.7     B|13:OE2(GLU)       
        43.5     A|86:C(ASP)         
        43.0     A|187:CD(PRO)       
        43.0     B|19:N(PRO)         
        42.1     B|18:C(VAL)         
        40.7     B|22:CE(LYS)        
        40.5     A|13:OE1(GLU)       
        40.1     B|90:CA(PRO)        
        38.5     A|22:NZ(LYS)        
        38.1     B|215:O(LEU)        
        36.8     A|90:N(PRO)         
        36.7     B|13:CD(GLU)        
        35.5     A|87:N(PRO)         
        34.9     A|22:CE(LYS)        
        34.5     A|86:CG(ASP)        
        33.0     A|187:N(PRO)        
        32.3     A|86:CA(ASP)        
        31.5     A|13:CD(GLU)        
        30.7     A|187:CA(PRO)       
        30.5     A|90:C(PRO)         
        30.1     A|10:CD(PRO)        
        29.9     A|186:CA(HIS)       
        29.8     A|87:O(PRO)         
        29.7     A|186:O(HIS)        
        29.4     A|38:CD(PRO)        
        28.8     A|89:CB(GLU)        
        27.6     A|186:C(HIS)        
        26.8     A|86:OD1(ASP)       
        26.3     B|9:NE(ARG)         
        25.8     B|215:CA(LEU)       
        24.4     B|204:O(ILE)        
        24.1     B|13:CG(GLU)        
        23.6     A|215:CD2(LEU)      
        23.3     B|19:CA(PRO)        
        23.1     A|204:O(ILE)        
        23.1     A|283:NZ(LYS)       
        23.0     A|216:CD(PRO)       
        22.5     A|11:CD(PRO)        
        22.5     A|87:CA(PRO)        
        22.2     B|218:O(GLU)        
        21.1     A|204:CG2(ILE)      
        21.0     B|216:CA(PRO)       
        20.4     B|86:C(ASP)         
        20.1     A|86:CB(ASP)        
        19.8     B|10:CD(PRO)        
        19.7     A|205:N(GLN)        
        19.5     B|205:N(GLN)        
        19.1     A|220:CG(MET)       
        19.0     B|222:O(PHE)        
        18.7     B|203:O(GLU)        
        18.7     A|242:O(THR)        
        18.6     B|89:CG(GLU)        
        18.5     A|87:CB(PRO)        
        18.4     B|204:C(ILE)        
        18.3     A|217:O(GLU)        
        18.0     A|10:CG(PRO)        
        18.0     B|93:O(LEU)         
        17.7     B|11:CD(PRO)        
        17.6     A|215:C(LEU)        
        17.6     A|204:C(ILE)        
        17.4     B|186:O(HIS)        
        17.3     B|204:CG2(ILE)      
        17.2     A|203:O(GLU)        
        17.0     A|13:OE2(GLU)       
        16.8     B|216:O(PRO)        
        16.6     A|22:CD(LYS)        
        16.6     B|90:CG(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
