 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.543      2779.42       0.589
     ANGL bond angles (degs)        6406       2.000        1.31       0.820      8608.00       1.344
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3175.26       3.027
     TRIG.onal planes (angs)         110       2.000      0.0101       0.505        56.08       0.510
     PLAN general plane (angs)       666       5.000      0.0173       0.863      2479.42       3.723
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6767.18       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5134       4.000                             33670.93
     CHIRAL (gelly semiharmon)       584       5.000                                22.07
     SIM similarity restraint for NCS and/or TARGET                               6431.90
     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                           3.22 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         6 bond angles.  Worst is     6.1 sigs    94.42 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.2 sigs     0.10 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         1 idealD contacts. Worst     5.3 sigs     2.79 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0106         1.312  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.659       1.506      -0.153       0.039      -3.925    A|187:CB=CG (PRO)
       1.682       1.495      -0.187       0.050      -3.732    B|90:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.175    A|187:CA=C (PRO)
       1.408       1.336      -0.072       0.023      -3.126    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.420     111.000      16.580       2.700       6.141    A|186:N=CA=C (HIS)
      95.418     111.000      15.582       2.700       5.771    B|218:N=CA=C (GLU)
     139.813     127.000     -12.813       2.400      -5.339    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     134.912     121.700     -13.212       2.500      -5.285    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.021     111.000      13.979       2.700       5.178    B|222:N=CA=C (PHE)
     134.326     121.700     -12.626       2.500      -5.051    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.593     111.000      13.407       2.700       4.966    A|86:N=CA=C (ASP)
     124.854     112.100     -12.754       2.600      -4.905    A|87:N=CA=C (PRO)
     129.941     117.100     -12.841       2.800      -4.586    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.992     121.700     -11.292       2.500      -4.517    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     132.889     121.700     -11.189       2.500      -4.476    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     112.855     121.100       8.245       1.900       4.340    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     111.070     120.600       9.530       2.200       4.332    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      99.614     111.000      11.386       2.700       4.217    B|155:N=CA=C (TRP)
     122.143     111.000     -11.143       2.700      -4.127    B|122:N=CA=C (LYS)
     117.938     110.600      -7.338       1.800      -4.077    A|9:N=CA=CB (ARG)
     122.446     110.500     -11.946       3.000      -3.982    B|104:CD1=CG=CD2 (LEU)
     125.111     119.300      -5.811       1.500      -3.874    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     121.458     111.000     -10.458       2.700      -3.873    B|86:N=CA=C (ASP)
     102.097     112.100      10.003       2.600       3.847    A|216:N=CA=C (PRO)
     124.087     115.300      -8.787       2.300      -3.821    B|215:CA=CB=CG (LEU)
     127.766     117.100     -10.666       2.800      -3.809    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     131.155     121.700      -9.455       2.500      -3.782    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.094     121.700      -9.394       2.500      -3.758    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     127.508     117.100     -10.408       2.800      -3.717    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     130.620     121.700      -8.920       2.500      -3.568    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     130.605     121.700      -8.905       2.500      -3.562    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     130.595     121.700      -8.895       2.500      -3.558    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.390     110.400      -6.990       2.000      -3.495    B|217:CB=CA=C (GLU)
     103.554     110.400       6.846       2.000       3.423    B|20:N=CA=CB (LEU)
     130.236     121.700      -8.536       2.500      -3.414    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.221     121.700      -8.521       2.500      -3.408    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     126.624     117.100      -9.524       2.800      -3.401    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.130     111.000      -9.130       2.700      -3.381    A|147:N=CA=C (LYS)
     120.013     111.000      -9.013       2.700      -3.338    B|147:N=CA=C (LYS)
     129.965     121.700      -8.265       2.500      -3.306    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     116.994     110.400      -6.594       2.000      -3.297    B|89:CB=CA=C (GLU)
      99.873     103.800       3.927       1.200       3.272    A|187:CG=CD=N (PRO)
     119.697     111.000      -8.697       2.700      -3.221    B|186:N=CA=C (HIS)
     119.576     111.000      -8.576       2.700      -3.176    B|239:N=CA=C (ASN)
     116.210     110.200      -6.010       1.900      -3.163    B|215:CB=CA=C (LEU)
     103.940     112.100       8.160       2.600       3.138    A|90:N=CA=C (PRO)
     119.467     111.000      -8.467       2.700      -3.136    A|239:N=CA=C (ASN)
     113.571     120.100       6.529       2.100       3.109    B|9:CA=C=O (ARG)
      99.196     102.600       3.404       1.100       3.095    A|187:N=CA=CB (PRO)
     116.159     110.600      -5.559       1.800      -3.088    B|9:N=CA=CB (ARG)
     129.298     121.700      -7.598       2.500      -3.039    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     119.195     111.000      -8.195       2.700      -3.035    A|58:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.642      90.000      87.358      20.000       4.368    B|81:CA=CB=CG=CD1 (PHE)
       8.673      90.000      81.327      20.000       4.066    A|81:CA=CB=CG=CD1 (PHE)
       9.542      90.000      80.458      20.000       4.023    B|53:CA=CB=CG=CD1 (TRP)
      10.232      90.000      79.768      20.000       3.988    A|53:CA=CB=CG=CD1 (TRP)
     120.578     180.000      59.422      15.000       3.961    A|204:CA=CB=CG1=CD1 (ILE)
    -120.598    -180.000     -59.402      15.000      -3.960    B|184:CB=CG=CD=NE (ARG)
      13.140      90.000      76.860      20.000       3.843    A|139:CA=CB=CG=CD1 (TYR)
      13.596      90.000      76.404      20.000       3.820    B|139:CA=CB=CG=CD1 (TYR)
    -123.038    -180.000     -56.962      15.000      -3.797    B|287:N=CA=CB=SG (CYS)
     116.642      60.000     -56.642      15.000      -3.776    B|289:CA=CB=CG=CD2 (LEU)
     123.398     180.000      56.602      15.000       3.773    B|217:N=CA=CB=CG (GLU)
     116.308      60.000     -56.308      15.000      -3.754    A|289:CA=CB=CG=CD2 (LEU)
     124.168     180.000      55.832      15.000       3.722    B|220:CA=CB=CG=SD (MET)
    -124.607    -180.000     -55.393      15.000      -3.693    A|287:N=CA=CB=SG (CYS)
    -114.929     -60.000      54.929      15.000       3.662    A|220:N=CA=CB=CG (MET)
    -125.290    -180.000     -54.710      15.000      -3.647    B|22:CG=CD=CE=NZ (LYS)
    -126.159    -180.000     -53.841      15.000      -3.589    A|106:CA=CB=CG=CD (LYS)
    -126.288    -180.000     -53.712      15.000      -3.581    A|289:N=CA=CB=CG (LEU)
       6.410      60.000      53.590      15.000       3.573    B|215:N=CA=CB=CG (LEU)
     113.452      60.000     -53.452      15.000      -3.563    A|234:CG=CD=CE=NZ (LYS)
    -126.744    -180.000     -53.256      15.000      -3.550    A|60:N=CA=CB=CG (MET)
     126.795     180.000      53.205      15.000       3.547    B|217:CA=CB=CG=CD (GLU)
    -113.162     -60.000      53.162      15.000       3.544    A|93:CA=CB=CG=CD2 (LEU)
    -126.879    -180.000     -53.121      15.000      -3.541    B|289:N=CA=CB=CG (LEU)
    -127.494    -180.000     -52.506      15.000      -3.500    B|242:N=CA=CB=CG2 (THR)
     127.519     180.000      52.481      15.000       3.499    B|104:CA=CB=CG=CD2 (LEU)
    -127.519    -180.000     -52.481      15.000      -3.499    B|60:N=CA=CB=CG (MET)
     112.375      60.000     -52.375      15.000      -3.492    B|154:N=CA=CB=CG2 (THR)
     112.338      60.000     -52.338      15.000      -3.489    A|89:CA=CB=CG=CD (GLU)
     127.949     180.000      52.051      15.000       3.470    A|111:CA=CB=CG=CD2 (LEU)
     128.646     180.000      51.354      15.000       3.424    A|122:CA=CB=CG=CD (LYS)
     128.750     180.000      51.250      15.000       3.417    B|111:CA=CB=CG=CD2 (LEU)
    -111.113     -60.000      51.113      15.000       3.408    A|206:CB=CG=CD=CE (LYS)
    -110.724     -60.000      50.724      15.000       3.382    B|206:CB=CG=CD=CE (LYS)
    -157.597     -90.000      67.597      20.000       3.380    A|186:CA=CB=CG=ND1 (HIS)
    -109.996     -60.000      49.996      15.000       3.333    A|230:N=CA=CB=CG (LYS)
     130.110     180.000      49.890      15.000       3.326    B|57:N=CA=CB=CG2 (ILE)
    -130.445    -180.000     -49.555      15.000      -3.304    A|186:N=CA=CB=CG (HIS)
     130.560     180.000      49.440      15.000       3.296    A|16:CG=CD=CE=NZ (LYS)
    -109.373     -60.000      49.373      15.000       3.292    A|181:N=CA=CB=CG (GLU)
    -109.092     -60.000      49.092      15.000       3.273    B|181:N=CA=CB=CG (GLU)
    -131.134    -180.000     -48.866      15.000      -3.258    A|275:CA=CB=CG=CD (ARG)
    -131.151    -180.000     -48.849      15.000      -3.257    B|275:CA=CB=CG=CD (ARG)
    -108.483     -60.000      48.483      15.000       3.232    A|184:CB=CG=CD=NE (ARG)
    -132.506    -180.000     -47.494      15.000      -3.166    B|208:N=CA=CB=CG (LEU)
      12.807      60.000      47.193      15.000       3.146    B|12:CA=CB=CG=CD2 (LEU)
    -133.037    -180.000     -46.963      15.000      -3.131    A|12:N=CA=CB=CG (LEU)
     133.427     180.000      46.573      15.000       3.105    A|94:CA=CB=CG=CD (GLU)
    -133.724    -180.000     -46.276      15.000      -3.085    A|182:CA=CB=CG=CD2 (LEU)
    -134.114    -180.000     -45.886      15.000      -3.059    B|182:CA=CB=CG=CD2 (LEU)
    -105.856     -60.000      45.856      15.000       3.057    B|31:N=CA=CB=CG (LEU)
    -134.412    -180.000     -45.588      15.000      -3.039    A|184:N=CA=CB=CG (ARG)
    -105.579     -60.000      45.579      15.000       3.039    A|209:N=CA=CB=CG (GLU)
    -134.448    -180.000     -45.552      15.000      -3.037    B|260:N=CA=CB=CG (MET)
    -105.248     -60.000      45.248      15.000       3.017    B|181:CA=CB=CG=CD (GLU)
    -105.228     -60.000      45.228      15.000       3.015    B|41:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.103       0.020       5.155    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.405    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.786       3.840       1.054       0.200       5.268    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.881       3.860       0.979       0.200       4.897    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.915       3.880       0.965       0.200       4.824    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.312       3.270       0.958       0.200       4.788    A|185:C(THR)=A|186:O(HIS)
       2.650       3.520       0.870       0.200       4.350    B|184:CG=NH1 (ARG)
       3.004       3.870       0.866       0.200       4.330    B|215:CB(LEU)=B|216:CA(PRO)
       2.576       3.440       0.864       0.200       4.320    B|222:O(PHE)=B|223:CB(MET)
       2.192       3.040       0.848       0.200       4.241    A|216:O(PRO)=A|217:O(GLU)
       2.356       3.190       0.834       0.200       4.171    A|186:O(HIS)=A|187:CD(PRO)
       3.032       3.860       0.828       0.200       4.142    A|215:CD2(LEU)=A|220:CG(MET)
       2.688       3.470       0.782       0.200       3.910    B|218:O(GLU)=B|219:CB(THR)
       2.824       3.590       0.766       0.200       3.828    A|111:CA=CD1 (LEU)
       2.830       3.590       0.760       0.200       3.798    B|111:CA=CD1 (LEU)
       2.689       3.440       0.751       0.200       3.755    A|93:O(LEU)=A|94:CB(GLU)
       2.302       3.040       0.738       0.200       3.689    B|219:O(THR)=B|222:O(PHE)
       2.534       3.270       0.736       0.200       3.681    A|216:C(PRO)=A|217:O(GLU)
       3.084       3.820       0.736       0.200       3.680    A|215:CD2(LEU)=A|220:SD(MET)
       2.535       3.270       0.735       0.200       3.674    A|90:O(PRO)=A|91:C(SER)
       2.728       3.460       0.732       0.200       3.659    B|185:O=CG2 (THR)
       2.313       3.040       0.727       0.200       3.635    B|185:O(THR)=B|186:O(HIS)
       2.820       3.540       0.720       0.200       3.598    B|122:CB=CE (LYS)
       2.960       3.670       0.710       0.200       3.551    B|215:CB(LEU)=B|216:C(PRO)
       2.864       3.570       0.706       0.200       3.530    B|18:CA(VAL)=B|19:CD(PRO)
       2.895       3.590       0.695       0.200       3.475    A|247:CA=CD2 (LEU)
       2.903       3.590       0.687       0.200       3.433    B|31:CA=CD2 (LEU)
       3.181       3.860       0.679       0.200       3.394    B|12:CD1(LEU)=B|19:CB(PRO)
       2.728       3.390       0.662       0.200       3.311    B|57:C=CG2 (ILE)
       3.219       3.880       0.661       0.200       3.305    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.183       3.840       0.657       0.200       3.283    B|89:CG(GLU)=B|90:CD(PRO)
       2.615       3.270       0.655       0.200       3.274    A|217:O(GLU)=A|218:C(GLU)
       2.617       3.270       0.653       0.200       3.265    B|9:O(ARG)=B|10:C(PRO)
       2.939       3.590       0.651       0.200       3.254    A|289:CA=CD1 (LEU)
       2.945       3.590       0.645       0.200       3.225    B|289:CA=CD1 (LEU)
       2.625       3.270       0.645       0.200       3.223    A|91:O(SER)=A|92:C(GLY)
       2.752       3.390       0.638       0.200       3.188    B|204:C=CG2 (ILE)
       2.913       3.550       0.637       0.200       3.184    B|86:N(ASP)=B|87:CA(PRO)
       3.230       3.860       0.630       0.200       3.148    A|201:CG(LYS)=A|220:CE(MET)
       2.762       3.390       0.628       0.200       3.142    A|204:C=CG2 (ILE)
       2.295       2.920       0.625       0.200       3.123    A|186:N=O (HIS)
       3.275       3.880       0.605       0.200       3.026    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.986       3.590       0.604       0.200       3.021    B|104:CA=CD1 (LEU)
       2.438       3.040       0.602       0.200       3.009    A|86:O(ASP)=A|89:O(GLU)
       2.218       2.820       0.602       0.200       3.008    A|217:O(GLU)=A|219:N(THR)
       2.970       3.570       0.600       0.200       3.002    A|109:CA(LEU)=A|110:CD(PRO)
       2.990       3.590       0.600       0.200       3.000    B|12:CA=CD2 (LEU)
       2.970       3.570       0.600       0.200       3.000    B|109:CA(LEU)=B|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            8 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.50                B|178:O (GLU)        
             5.49                B|207:CG1 (ILE)      
             4.97                A|7:O (THR)          
             4.79                B|207:CD1 (ILE)      
             4.75                A|183:CB (SER)       
             4.36                A|156:N (ASP)        
             4.35                A|183:OG (SER)       
             4.33                B|156:N (ASP)        
             4.32                B|178:CB (GLU)       
             3.90                B|207:O (ILE)        
             3.76                B|178:C (GLU)        
             3.67                A|183:CA (SER)       
             3.57                A|7:C (THR)          
             3.31                B|207:CB (ILE)       
 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
            97.50                B|35:CG (GLN)        
            97.50                A|35:CG (GLN)        
            94.79                B|154:CG2 (THR)      
            94.79                A|154:CG2 (THR)      
            90.07                B|35:OE1 (GLN)       
            90.07                A|35:OE1 (GLN)       
            88.49                A|177:NE2 (GLN)      
            88.49                B|177:NE2 (GLN)      
            88.16                A|104:CD1 (LEU)      
            88.16                B|104:CD1 (LEU)      
            86.93                A|177:OE1 (GLN)      
            86.93                B|177:OE1 (GLN)      
            86.91                A|234:CG (LYS)       
            86.91                B|234:CG (LYS)       
            86.44                B|104:CD2 (LEU)      
            86.44                A|104:CD2 (LEU)      
            85.72                A|234:CD (LYS)       
            85.72                B|234:CD (LYS)       
            85.72                A|260:CG (MET)       
            85.72                B|260:CG (MET)       
            85.71                B|154:OG1 (THR)      
            85.71                A|154:OG1 (THR)      
            84.81                B|22:CG (LYS)        
            84.81                A|22:CG (LYS)        
            83.56                B|26:OE2 (GLU)       
            83.56                A|26:OE2 (GLU)       
            79.04                B|260:CE (MET)       
            79.04                A|260:CE (MET)       
            77.37                B|26:OE1 (GLU)       
            77.37                A|26:OE1 (GLU)       
            71.40                B|35:NE2 (GLN)       
            71.40                A|35:NE2 (GLN)       
            70.19                B|178:OE2 (GLU)      
            66.08                B|178:CD (GLU)       
            64.29                B|22:CE (LYS)        
            64.29                A|22:CE (LYS)        
            61.59                B|22:CD (LYS)        
            61.59                A|22:CD (LYS)        
            61.47                B|178:OE1 (GLU)      
            60.18                B|181:OE1 (GLU)      
            60.18                A|181:OE1 (GLU)      
            60.11                A|234:CE (LYS)       
            60.11                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.835
        15.8     A|186:O(HIS)        
        15.6     A|186:C(HIS)        
        13.2     A|187:CD(PRO)       
        13.1     A|217:O(GLU)        
        12.6     A|187:N(PRO)        
        10.3     A|186:CA(HIS)       
        10.0     B|215:CB(LEU)       
         9.8     A|89:CG(GLU)        
         9.8     A|187:CA(PRO)       
         9.6     A|215:CD2(LEU)      
         9.3     A|185:C(THR)        
         9.2     B|222:O(PHE)        
         8.9     A|90:CG(PRO)        
         8.5     A|247:CD2(LEU)      
         8.2     A|86:N(ASP)         
         7.9     A|86:CA(ASP)        
         7.9     A|186:N(HIS)        
         7.8     B|187:CA(PRO)       
         7.3     B|155:C(TRP)        
         7.2     B|215:CA(LEU)       
         7.2     A|90:O(PRO)         
         7.0     A|87:CB(PRO)        
         6.9     A|216:O(PRO)        
         6.7     A|91:C(SER)         
         6.6     B|186:CA(HIS)       
         6.6     A|185:O(THR)        
         6.5     B|185:O(THR)        
         6.4     B|243:CG1(VAL)      
         6.3     A|109:CA(LEU)       
         6.3     A|187:C(PRO)        
         6.3     A|87:C(PRO)         
         6.3     A|85:C(ASN)         
         6.2     B|184:CG(ARG)       
         6.1     A|93:O(LEU)         
         6.1     A|91:O(SER)         
         6.1     A|86:O(ASP)         
         6.1     B|216:CA(PRO)       
         6.0     B|186:C(HIS)        
         5.9     B|10:C(PRO)         
         5.9     B|86:CA(ASP)        
         5.8     A|10:C(PRO)         
         5.8     B|187:N(PRO)        
         5.8     B|223:CB(MET)       
         5.8     A|87:CA(PRO)        
         5.7     A|90:C(PRO)         
         5.7     A|58:CD2(LEU)       
         5.6     A|9:CA(ARG)         
         5.6     A|216:C(PRO)        
         5.5     B|218:N(GLU)        
         5.5     A|10:CA(PRO)        
         5.4     B|218:O(GLU)        
         5.3     B|86:N(ASP)         
         5.3     B|9:O(ARG)          
         5.2     B|10:CA(PRO)        
         5.2     A|218:C(GLU)        
         5.2     B|186:O(HIS)        
         5.1     B|122:N(LYS)        
         5.1     A|94:CB(GLU)        
         5.1     B|104:CD1(LEU)      
         5.1     B|219:O(THR)        
         5.0     B|222:C(PHE)        
         5.0     B|9:CA(ARG)         
         5.0     B|87:CA(PRO)        
         5.0     B|122:CB(LYS)       
         4.9     B|247:CD1(LEU)      
         4.9     A|188:N(VAL)        
         4.9     B|109:CA(LEU)       
         4.9     B|219:CB(THR)       
         4.9     B|9:C(ARG)          
         4.8     A|219:N(THR)        
         4.8     B|89:CA(GLU)        
         4.8     A|11:CA(PRO)        
         4.8     B|218:CA(GLU)       
         4.8     A|247:CA(LEU)       
         4.8     A|84:C(VAL)         
         4.7     B|90:CD(PRO)        
         4.7     B|12:CA(LEU)        
         4.6     B|204:C(ILE)        
         4.6     B|184:NH1(ARG)      
         4.6     A|220:SD(MET)       
         4.5     B|155:CA(TRP)       
         4.5     A|11:C(PRO)         
         4.4     B|90:C(PRO)         
         4.4     B|57:CG2(ILE)       
         4.4     B|122:CA(LYS)       
         4.4     B|86:C(ASP)         
         4.3     B|85:CA(ASN)        
         4.3     A|90:CD(PRO)        
         4.3     B|90:CA(PRO)        
         4.3     A|111:CA(LEU)       
         4.3     B|156:CA(ASP)       
         4.2     A|92:C(GLY)         
         4.2     A|215:CA(LEU)       
         4.2     B|46:CA(TYR)        
         4.2     B|218:C(GLU)        
         4.2     B|186:N(HIS)        
         4.2     A|46:CA(TYR)        
         4.2     B|215:C(LEU)        
         4.2     B|222:CA(PHE)       
         4.2     B|111:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
