 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.547      2820.18       0.598
     ANGL bond angles (degs)        6406       2.000        1.34       0.835      8933.14       1.394
     TORS split-harmonic tors       1049       0.000       23.29       1.488         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.29                  3196.51       3.047
     TRIG.onal planes (angs)         110       2.000      0.0100       0.500        55.06       0.501
     PLAN general plane (angs)       666       5.000      0.0176       0.881      2585.90       3.883
     BCORrelations (angs*2)         4718      20.000       1.557       0.266      6659.40       1.411
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5190       4.000                             34778.39
     CHIRAL (gelly semiharmon)       584       5.000                                24.43
     SIM similarity restraint for NCS and/or TARGET                               6711.74
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           3.40 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond angles.  Worst is     6.8 sigs    92.76 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.9 sigs     0.12 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         1 idealD contacts. Worst     5.2 sigs     2.85 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0107         1.336  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.713       1.495      -0.218       0.050      -4.368    B|187:CB=CG (PRO)
       1.675       1.506      -0.169       0.039      -4.333    A|187:CB=CG (PRO)
       1.425       1.336      -0.089       0.023      -3.884    A|185:C(THR)=A|186:N(HIS)
       1.589       1.524      -0.065       0.020      -3.246    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      92.758     111.000      18.242       2.700       6.756    A|186:N=CA=C (HIS)
      93.796     111.000      17.204       2.700       6.372    B|218:N=CA=C (GLU)
      94.966     111.000      16.034       2.700       5.939    A|86:N=CA=C (ASP)
     134.877     121.700     -13.177       2.500      -5.271    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     131.813     117.100     -14.713       2.800      -5.255    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     134.407     121.700     -12.707       2.500      -5.083    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      97.376     111.000      13.624       2.700       5.046    B|222:N=CA=C (PHE)
     134.235     121.700     -12.535       2.500      -5.014    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.372     111.000     -13.372       2.700      -4.953    B|122:N=CA=C (LYS)
     133.510     121.700     -11.810       2.500      -4.724    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     112.182     121.100       8.918       1.900       4.694    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     138.168     127.000     -11.168       2.400      -4.653    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.702     110.400      -9.302       2.000      -4.651    B|89:CB=CA=C (GLU)
     103.665     113.400       9.735       2.200       4.425    B|9:CA=CB=CG (ARG)
     122.833     111.000     -11.833       2.700      -4.383    B|86:N=CA=C (ASP)
     123.615     110.500     -13.115       3.000      -4.372    B|104:CD1=CG=CD2 (LEU)
     118.386     110.600      -7.786       1.800      -4.326    A|9:N=CA=CB (ARG)
      99.369     111.000      11.631       2.700       4.308    B|155:N=CA=C (TRP)
     100.912     112.100      11.188       2.600       4.303    A|90:N=CA=C (PRO)
     132.423     121.700     -10.723       2.500      -4.289    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     122.842     112.100     -10.742       2.600      -4.132    A|87:N=CA=C (PRO)
     125.335     119.300      -6.035       1.500      -4.023    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      99.014     103.800       4.786       1.200       3.988    A|187:CG=CD=N (PRO)
     131.646     121.700      -9.946       2.500      -3.979    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     101.839     112.100      10.261       2.600       3.947    A|216:N=CA=C (PRO)
     128.038     117.100     -10.938       2.800      -3.906    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.110     121.700      -9.410       2.500      -3.764    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.059     111.000     -10.059       2.700      -3.726    B|147:N=CA=C (LYS)
     130.993     121.700      -9.293       2.500      -3.717    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.971     121.700      -9.271       2.500      -3.708    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     121.008     111.000     -10.008       2.700      -3.707    A|147:N=CA=C (LYS)
     130.956     121.700      -9.256       2.500      -3.702    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     123.474     115.300      -8.174       2.300      -3.554    B|215:CA=CB=CG (LEU)
     117.477     110.400      -7.077       2.000      -3.538    B|217:CB=CA=C (GLU)
     112.867     120.600       7.733       2.200       3.515    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.869     110.600      -6.269       1.800      -3.483    B|89:N=CA=CB (GLU)
     130.342     121.700      -8.642       2.500      -3.457    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     121.618     113.100      -8.518       2.500      -3.407    B|88:N=CA=C (GLY)
     101.889     111.000       9.111       2.700       3.374    B|185:N=CA=C (THR)
     126.458     117.100      -9.358       2.800      -3.342    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     129.883     121.700      -8.183       2.500      -3.273    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     129.798     121.700      -8.098       2.500      -3.239    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     129.589     121.700      -7.889       2.500      -3.156    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     129.564     121.700      -7.864       2.500      -3.146    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     129.456     121.700      -7.756       2.500      -3.103    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     105.022     110.600       5.578       1.800       3.099    B|205:N=CA=CB (GLN)
     120.147     113.400      -6.747       2.200      -3.067    A|9:CA=CB=CG (ARG)
     129.338     121.700      -7.638       2.500      -3.055    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.075     110.300      -5.775       1.900      -3.039    A|154:N=CA=CB (THR)
     119.191     111.000      -8.191       2.700      -3.034    B|239:N=CA=C (ASN)
     119.183     111.000      -8.183       2.700      -3.031    A|239:N=CA=C (ASN)
     120.066     113.400      -6.666       2.200      -3.030    A|234:CA=CB=CG (LYS)
     113.740     120.100       6.360       2.100       3.029    B|215:CA=C=O (LEU)
     129.267     121.700      -7.567       2.500      -3.027    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     129.265     121.700      -7.565       2.500      -3.026    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     115.934     110.200      -5.734       1.900      -3.018    B|215:CB=CA=C (LEU)
     125.500     117.100      -8.400       2.800      -3.000    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.115      90.000      85.885      20.000       4.294    B|81:CA=CB=CG=CD1 (PHE)
       7.706      90.000      82.294      20.000       4.115    A|81:CA=CB=CG=CD1 (PHE)
       9.980      90.000      80.020      20.000       4.001    B|53:CA=CB=CG=CD1 (TRP)
    -119.721     -60.000      59.721      15.000       3.981    B|184:CB=CG=CD=NE (ARG)
      10.661      90.000      79.339      20.000       3.967    A|53:CA=CB=CG=CD1 (TRP)
     119.234      60.000     -59.234      15.000      -3.949    A|289:CA=CB=CG=CD2 (LEU)
     120.816     180.000      59.184      15.000       3.946    B|217:N=CA=CB=CG (GLU)
     119.099      60.000     -59.099      15.000      -3.940    B|289:CA=CB=CG=CD2 (LEU)
      13.745      90.000      76.255      20.000       3.813    A|139:CA=CB=CG=CD1 (TYR)
      14.388      90.000      75.612      20.000       3.781    B|139:CA=CB=CG=CD1 (TYR)
       3.891      60.000      56.109      15.000       3.741    B|215:N=CA=CB=CG (LEU)
    -124.252    -180.000     -55.748      15.000      -3.717    B|287:N=CA=CB=SG (CYS)
     115.458      60.000     -55.458      15.000      -3.697    B|154:N=CA=CB=CG2 (THR)
     124.695     180.000      55.305      15.000       3.687    B|57:N=CA=CB=CG2 (ILE)
    -125.017    -180.000     -54.983      15.000      -3.666    A|287:N=CA=CB=SG (CYS)
    -114.744     -60.000      54.744      15.000       3.650    A|220:N=CA=CB=CG (MET)
     125.466     180.000      54.534      15.000       3.636    B|220:CA=CB=CG=SD (MET)
     114.083      60.000     -54.083      15.000      -3.606    A|204:CA=CB=CG1=CD1 (ILE)
    -126.050    -180.000     -53.950      15.000      -3.597    A|106:CA=CB=CG=CD (LYS)
     126.405     180.000      53.595      15.000       3.573    B|217:CA=CB=CG=CD (GLU)
     127.012     180.000      52.988      15.000       3.533    A|111:CA=CB=CG=CD2 (LEU)
    -127.054    -180.000     -52.946      15.000      -3.530    A|289:N=CA=CB=CG (LEU)
     127.156     180.000      52.844      15.000       3.523    B|111:CA=CB=CG=CD2 (LEU)
    -112.833     -60.000      52.833      15.000       3.522    A|93:CA=CB=CG=CD2 (LEU)
    -127.273    -180.000     -52.727      15.000      -3.515    B|289:N=CA=CB=CG (LEU)
    -112.718     -60.000      52.718      15.000       3.515    A|181:N=CA=CB=CG (GLU)
    -112.411     -60.000      52.411      15.000       3.494    A|223:N=CA=CB=CG (MET)
    -128.745    -180.000     -51.255      15.000      -3.417    B|242:N=CA=CB=CG2 (THR)
     110.564      60.000     -50.564      15.000      -3.371    B|260:CA=CB=CG=SD (MET)
     110.533      60.000     -50.533      15.000      -3.369    A|234:CG=CD=CE=NZ (LYS)
    -129.674    -180.000     -50.326      15.000      -3.355    A|60:N=CA=CB=CG (MET)
    -129.675    -180.000     -50.325      15.000      -3.355    B|22:CG=CD=CE=NZ (LYS)
     129.761     180.000      50.239      15.000       3.349    B|104:CA=CB=CG=CD2 (LEU)
    -130.094    -180.000     -49.906      15.000      -3.327    B|60:N=CA=CB=CG (MET)
    -156.507     -90.000      66.507      20.000       3.325    A|186:CA=CB=CG=ND1 (HIS)
    -109.485     -60.000      49.485      15.000       3.299    A|206:CB=CG=CD=CE (LYS)
    -109.431     -60.000      49.431      15.000       3.295    A|184:CB=CG=CD=NE (ARG)
    -108.950     -60.000      48.950      15.000       3.263    B|181:N=CA=CB=CG (GLU)
    -108.720     -60.000      48.720      15.000       3.248    B|206:CB=CG=CD=CE (LYS)
    -131.551    -180.000     -48.449      15.000      -3.230    A|182:CA=CB=CG=CD2 (LEU)
    -131.655    -180.000     -48.345      15.000      -3.223    A|275:CA=CB=CG=CD (ARG)
    -108.045     -60.000      48.045      15.000       3.203    B|12:N=CA=CB=CG (LEU)
    -132.238    -180.000     -47.762      15.000      -3.184    B|182:CA=CB=CG=CD2 (LEU)
    -132.393    -180.000     -47.607      15.000      -3.174    B|275:CA=CB=CG=CD (ARG)
     132.537     180.000      47.463      15.000       3.164    A|122:CA=CB=CG=CD (LYS)
      12.972      60.000      47.028      15.000       3.135    A|230:CB=CG=CD=CE (LYS)
    -133.135    -180.000     -46.865      15.000      -3.124    A|37:CB=CG=CD=NE (ARG)
    -106.806     -60.000      46.806      15.000       3.120    B|31:N=CA=CB=CG (LEU)
     133.239     180.000      46.761      15.000       3.117    A|16:CG=CD=CE=NZ (LYS)
     133.415     180.000      46.585      15.000       3.106    A|94:CA=CB=CG=CD (GLU)
    -106.385     -60.000      46.385      15.000       3.092    A|230:N=CA=CB=CG (LYS)
    -133.783    -180.000     -46.217      15.000      -3.081    A|12:N=CA=CB=CG (LEU)
    -133.863    -180.000     -46.137      15.000      -3.076    B|37:CB=CG=CD=NE (ARG)
    -106.116     -60.000      46.116      15.000       3.074    B|41:CA=CB=CG=CD2 (LEU)
    -105.943     -60.000      45.943      15.000       3.063    B|181:CA=CB=CG=CD (GLU)
    -134.083    -180.000     -45.917      15.000      -3.061    B|9:N=CA=CB=CG (ARG)
    -105.879     -60.000      45.879      15.000       3.059    A|209:N=CA=CB=CG (GLU)
    -105.715     -60.000      45.715      15.000       3.048    A|41:CA=CB=CG=CD2 (LEU)
     134.495     180.000      45.505      15.000       3.034    B|94:CA=CB=CG=CD (GLU)
    -105.463     -60.000      45.463      15.000       3.031    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.117       0.020       5.853    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.848       3.880       1.032       0.200       5.158    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.859       3.840       0.981       0.200       4.905    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.891       3.860       0.969       0.200       4.845    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.316       3.270       0.954       0.200       4.772    A|185:C(THR)=A|186:O(HIS)
       2.523       3.440       0.917       0.200       4.585    B|222:O(PHE)=B|223:CB(MET)
       2.967       3.870       0.903       0.200       4.516    B|215:CB(LEU)=B|216:CA(PRO)
       2.637       3.520       0.883       0.200       4.415    B|184:CG=NH1 (ARG)
       2.593       3.460       0.867       0.200       4.333    B|185:O=CG2 (THR)
       2.612       3.470       0.858       0.200       4.289    B|218:O(GLU)=B|219:CB(THR)
       2.200       3.040       0.840       0.200       4.199    A|216:O(PRO)=A|217:O(GLU)
       2.431       3.270       0.839       0.200       4.194    A|90:O(PRO)=A|91:C(SER)
       2.210       3.040       0.830       0.200       4.152    B|219:O(THR)=B|222:O(PHE)
       2.370       3.190       0.820       0.200       4.100    A|186:O(HIS)=A|187:CD(PRO)
       3.028       3.840       0.812       0.200       4.060    B|89:CG(GLU)=B|90:CD(PRO)
       2.892       3.670       0.778       0.200       3.890    B|215:CB(LEU)=B|216:C(PRO)
       2.666       3.440       0.774       0.200       3.868    A|93:O(LEU)=A|94:CB(GLU)
       3.112       3.880       0.768       0.200       3.841    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.816       3.570       0.754       0.200       3.770    B|18:CA(VAL)=B|19:CD(PRO)
       2.840       3.590       0.750       0.200       3.751    B|111:CA=CD1 (LEU)
       3.111       3.860       0.749       0.200       3.745    A|215:CD2(LEU)=A|220:CG(MET)
       2.299       3.040       0.741       0.200       3.707    B|185:O(THR)=B|186:O(HIS)
       2.851       3.590       0.739       0.200       3.697    A|111:CA=CD1 (LEU)
       2.805       3.540       0.735       0.200       3.674    B|122:CB=CE (LYS)
       3.131       3.860       0.729       0.200       3.646    A|201:CG(LYS)=A|220:CE(MET)
       2.563       3.270       0.707       0.200       3.536    A|216:C(PRO)=A|217:O(GLU)
       2.215       2.920       0.705       0.200       3.527    A|186:N=O (HIS)
       2.743       3.440       0.697       0.200       3.484    A|90:O=CG (PRO)
       2.976       3.670       0.694       0.200       3.471    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.907       3.590       0.683       0.200       3.415    A|247:CA=CD2 (LEU)
       2.360       3.040       0.680       0.200       3.398    A|86:O(ASP)=A|89:O(GLU)
       3.209       3.880       0.671       0.200       3.355    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.730       3.390       0.660       0.200       3.302    B|57:C=CG2 (ILE)
       2.610       3.270       0.660       0.200       3.300    A|217:O(GLU)=A|218:C(GLU)
       2.931       3.590       0.659       0.200       3.294    B|289:CA=CD1 (LEU)
       3.163       3.820       0.657       0.200       3.287    A|215:CD2(LEU)=A|220:SD(MET)
       2.935       3.590       0.655       0.200       3.275    A|289:CA=CD1 (LEU)
       2.941       3.590       0.649       0.200       3.247    B|31:CA=CD2 (LEU)
       3.231       3.870       0.639       0.200       3.193    B|186:CB(HIS)=B|187:CA(PRO)
       2.809       3.440       0.631       0.200       3.154    A|23:O(TYR)=A|85:CB(ASN)
       2.410       3.040       0.630       0.200       3.151    A|90:O(PRO)=A|91:O(SER)
       3.212       3.840       0.628       0.200       3.138    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.979       3.590       0.611       0.200       3.055    B|12:CA=CD2 (LEU)
       2.914       3.520       0.606       0.200       3.031    A|9:N(ARG)=A|10:CD(PRO)
       2.785       3.390       0.605       0.200       3.026    A|204:C=CG2 (ILE)
       2.216       2.820       0.604       0.200       3.019    A|217:O(GLU)=A|219:N(THR)
       2.787       3.390       0.603       0.200       3.014    B|204:C=CG2 (ILE)
       2.970       3.570       0.600       0.200       3.001    B|109:CA(LEU)=B|110:CD(PRO)
       2.940       3.540       0.600       0.200       3.000    A|230:CB=CE (LYS)
 

  Have      0 atom centres with inverted chirality and 
            9 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.59                B|178:O (GLU)        
             5.23                B|207:O (ILE)        
             4.79                A|7:O (THR)          
             4.76                A|183:CB (SER)       
             4.73                B|207:CD1 (ILE)      
             4.54                A|183:OG (SER)       
             4.53                B|207:CG1 (ILE)      
             4.52                B|207:C (ILE)        
             4.49                A|156:N (ASP)        
             4.42                B|156:N (ASP)        
             4.32                B|178:CB (GLU)       
             3.97                A|183:CA (SER)       
             3.59                B|178:C (GLU)        
             3.59                B|207:CA (ILE)       
             3.55                A|283:NZ (LYS)       
             3.54                B|283:NZ (LYS)       
             3.40                A|7:C (THR)          
 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
            97.89                A|35:CG (GLN)        
            97.89                B|35:CG (GLN)        
            94.67                A|154:CG2 (THR)      
            94.67                B|154:CG2 (THR)      
            90.34                A|234:CG (LYS)       
            90.34                B|234:CG (LYS)       
            89.96                B|35:OE1 (GLN)       
            89.96                A|35:OE1 (GLN)       
            89.17                B|177:NE2 (GLN)      
            89.17                A|177:NE2 (GLN)      
            87.85                B|177:OE1 (GLN)      
            87.85                A|177:OE1 (GLN)      
            87.83                A|104:CD1 (LEU)      
            87.83                B|104:CD1 (LEU)      
            86.41                B|22:CG (LYS)        
            86.41                A|22:CG (LYS)        
            86.29                A|104:CD2 (LEU)      
            86.29                B|104:CD2 (LEU)      
            86.02                A|260:CG (MET)       
            86.02                B|260:CG (MET)       
            85.53                A|154:OG1 (THR)      
            85.53                B|154:OG1 (THR)      
            83.69                B|234:CD (LYS)       
            83.69                A|234:CD (LYS)       
            83.59                B|26:OE2 (GLU)       
            83.59                A|26:OE2 (GLU)       
            78.16                A|26:OE1 (GLU)       
            78.16                B|26:OE1 (GLU)       
            78.15                A|260:CE (MET)       
            78.15                B|260:CE (MET)       
            76.71                B|181:OE1 (GLU)      
            76.71                A|181:OE1 (GLU)      
            75.33                B|22:CE (LYS)        
            75.33                A|22:CE (LYS)        
            71.30                B|178:OE2 (GLU)      
            70.78                B|35:NE2 (GLN)       
            70.78                A|35:NE2 (GLN)       
            68.21                B|178:CD (GLU)       
            62.79                B|178:OE1 (GLU)      
            61.31                A|234:CE (LYS)       
            61.31                B|234:CE (LYS)       
            61.18                A|183:O (SER)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.962
        16.6     A|186:O(HIS)        
        15.9     A|186:C(HIS)        
        13.4     A|187:CD(PRO)       
        12.8     A|217:O(GLU)        
        12.2     A|187:N(PRO)        
        11.5     A|90:O(PRO)         
        11.4     A|186:CA(HIS)       
        10.8     B|222:O(PHE)        
        10.6     A|90:CG(PRO)        
        10.0     B|215:CB(LEU)       
        10.0     A|89:CG(GLU)        
         9.9     A|185:C(THR)        
         9.6     A|187:CA(PRO)       
         9.6     A|86:N(ASP)         
         9.3     A|186:N(HIS)        
         9.0     A|215:CD2(LEU)      
         8.8     B|90:CD(PRO)        
         8.5     A|247:CD2(LEU)      
         8.5     A|86:CA(ASP)        
         8.1     B|185:O(THR)        
         7.8     A|90:C(PRO)         
         7.8     B|155:C(TRP)        
         7.6     B|215:CA(LEU)       
         7.4     A|87:CB(PRO)        
         7.3     B|187:CA(PRO)       
         7.1     B|186:CA(HIS)       
         7.0     B|243:CG1(VAL)      
         6.9     A|216:O(PRO)        
         6.8     A|91:C(SER)         
         6.8     A|85:C(ASN)         
         6.8     B|218:O(GLU)        
         6.7     A|187:C(PRO)        
         6.7     B|216:CA(PRO)       
         6.7     B|86:CA(ASP)        
         6.6     B|218:N(GLU)        
         6.6     A|86:O(ASP)         
         6.5     B|9:CA(ARG)         
         6.3     A|91:O(SER)         
         6.3     B|122:N(LYS)        
         6.2     A|90:CD(PRO)        
         6.2     B|223:CB(MET)       
         6.2     A|93:O(LEU)         
         6.1     A|216:C(PRO)        
         6.1     B|184:CG(ARG)       
         6.1     A|109:CA(LEU)       
         5.9     A|204:C(ILE)        
         5.9     B|10:C(PRO)         
         5.7     B|219:O(THR)        
         5.7     A|9:CA(ARG)         
         5.7     B|204:C(ILE)        
         5.7     A|87:C(PRO)         
         5.6     A|58:CD2(LEU)       
         5.6     B|247:CD1(LEU)      
         5.5     B|219:CB(THR)       
         5.5     B|89:CA(GLU)        
         5.4     B|122:CA(LYS)       
         5.4     B|186:C(HIS)        
         5.4     A|10:CA(PRO)        
         5.4     B|222:C(PHE)        
         5.3     A|87:CA(PRO)        
         5.3     A|218:C(GLU)        
         5.3     B|86:C(ASP)         
         5.3     A|10:C(PRO)         
         5.2     B|104:CD1(LEU)      
         5.2     A|185:O(THR)        
         5.2     B|10:CA(PRO)        
         5.2     B|215:C(LEU)        
         5.1     B|122:CB(LYS)       
         5.1     A|94:CB(GLU)        
         5.1     A|90:CA(PRO)        
         5.1     B|90:CA(PRO)        
         5.0     A|188:N(VAL)        
         5.0     B|218:C(GLU)        
         4.9     B|218:CA(GLU)       
         4.9     B|185:CG2(THR)      
         4.9     A|89:O(GLU)         
         4.9     B|186:O(HIS)        
         4.8     B|185:C(THR)        
         4.8     A|219:N(THR)        
         4.8     B|155:CA(TRP)       
         4.7     A|10:CD(PRO)        
         4.7     A|205:CA(GLN)       
         4.7     B|109:CA(LEU)       
         4.7     B|57:CG2(ILE)       
         4.6     B|86:N(ASP)         
         4.6     B|184:NH1(ARG)      
         4.6     A|57:CG2(ILE)       
         4.6     B|93:O(LEU)         
         4.5     A|104:CD2(LEU)      
         4.5     A|204:O(ILE)        
         4.5     A|84:C(VAL)         
         4.5     B|187:N(PRO)        
         4.5     A|38:CB(PRO)        
         4.5     A|215:CA(LEU)       
         4.5     B|85:CA(ASN)        
         4.5     B|18:CA(VAL)        
         4.4     A|220:SD(MET)       
         4.4     B|87:CA(PRO)        
         4.4     B|93:C(LEU)         
         4.4     A|89:CA(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
