 
 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       0.548      2835.86       0.601
     ANGL bond angles (degs)        6406       2.000        1.33       0.828      8781.41       1.371
     TORS split-harmonic tors       1049       0.000       23.22       1.484         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.22                  3179.05       3.031
     TRIG.onal planes (angs)         110       2.000      0.0106       0.528        61.38       0.558
     PLAN general plane (angs)       666       5.000      0.0172       0.859      2458.24       3.691
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6766.65       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5146       4.000                             33953.39
     CHIRAL (gelly semiharmon)       584       5.000                                32.90
     SIM similarity restraint for NCS and/or TARGET                               6498.54
     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                           3.24 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond angles.  Worst is     6.2 sigs    94.32 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.3 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     5.3 sigs     2.78 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0107         1.325  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.697       1.506      -0.191       0.039      -4.897    A|187:CB=CG (PRO)
       1.683       1.495      -0.188       0.050      -3.765    B|90:CB=CG (PRO)
       1.416       1.336      -0.080       0.023      -3.485    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.317     111.000      16.683       2.700       6.179    A|186:N=CA=C (HIS)
      94.679     111.000      16.321       2.700       6.045    B|218:N=CA=C (GLU)
     140.209     127.000     -13.209       2.400      -5.504    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.336     111.000      14.664       2.700       5.431    A|86:N=CA=C (ASP)
     125.848     112.100     -13.748       2.600      -5.288    A|87:N=CA=C (PRO)
      97.025     111.000      13.975       2.700       5.176    B|222:N=CA=C (PHE)
     134.386     121.700     -12.686       2.500      -5.074    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.334     121.700     -12.634       2.500      -5.054    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     130.209     117.100     -13.109       2.800      -4.682    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.225     121.700     -11.525       2.500      -4.610    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.264     111.000     -12.264       2.700      -4.542    B|122:N=CA=C (LYS)
     132.976     121.700     -11.276       2.500      -4.510    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     112.615     121.100       8.485       1.900       4.466    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     110.989     120.600       9.611       2.200       4.369    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     118.441     110.600      -7.841       1.800      -4.356    A|9:N=CA=CB (ARG)
      99.598     111.000      11.402       2.700       4.223    B|155:N=CA=C (TRP)
     122.723     110.500     -12.223       3.000      -4.074    B|104:CD1=CG=CD2 (LEU)
     101.698     112.100      10.402       2.600       4.001    A|216:N=CA=C (PRO)
     121.728     111.000     -10.728       2.700      -3.973    B|86:N=CA=C (ASP)
     101.980     112.100      10.120       2.600       3.892    A|90:N=CA=C (PRO)
     131.164     121.700      -9.464       2.500      -3.785    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.065     121.700      -9.365       2.500      -3.746    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.446     117.100     -10.346       2.800      -3.695    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.548     102.600       4.052       1.100       3.684    A|187:N=CA=CB (PRO)
     117.726     110.400      -7.326       2.000      -3.663    B|89:CB=CA=C (GLU)
     130.736     121.700      -9.036       2.500      -3.614    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     120.692     111.000      -9.692       2.700      -3.590    A|147:N=CA=C (LYS)
     130.567     121.700      -8.867       2.500      -3.547    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     124.596     119.300      -5.296       1.500      -3.531    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     123.356     115.300      -8.056       2.300      -3.503    B|215:CA=CB=CG (LEU)
     120.433     111.000      -9.433       2.700      -3.494    B|147:N=CA=C (LYS)
     117.247     110.400      -6.847       2.000      -3.423    B|217:CB=CA=C (GLU)
     130.213     121.700      -8.513       2.500      -3.405    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     130.196     121.700      -8.496       2.500      -3.399    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.071     121.700      -8.371       2.500      -3.348    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     103.723     110.400       6.677       2.000       3.339    B|20:N=CA=CB (LEU)
     119.919     111.000      -8.919       2.700      -3.303    B|186:N=CA=C (HIS)
     116.527     110.600      -5.927       1.800      -3.293    B|9:N=CA=CB (ARG)
     129.814     121.700      -8.114       2.500      -3.245    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.625     121.700      -7.925       2.500      -3.170    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     119.499     111.000      -8.499       2.700      -3.148    B|239:N=CA=C (ASN)
     120.298     113.400      -6.898       2.200      -3.136    A|9:CA=CB=CG (ARG)
     116.103     110.200      -5.903       1.900      -3.107    B|215:CB=CA=C (LEU)
     119.383     111.000      -8.383       2.700      -3.105    A|239:N=CA=C (ASN)
     129.384     121.700      -7.684       2.500      -3.073    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     125.659     117.100      -8.559       2.800      -3.057    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     125.610     117.100      -8.510       2.800      -3.039    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
      99.680     103.300       3.620       1.200       3.017    B|90:N=CA=CB (PRO)
     119.110     111.000      -8.110       2.700      -3.004    A|58:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.942      90.000      87.058      20.000       4.353    B|81:CA=CB=CG=CD1 (PHE)
       8.556      90.000      81.444      20.000       4.072    A|81:CA=CB=CG=CD1 (PHE)
       9.818      90.000      80.182      20.000       4.009    B|53:CA=CB=CG=CD1 (TRP)
    -119.981     -60.000      59.981      15.000       3.999    B|184:CB=CG=CD=NE (ARG)
      10.503      90.000      79.497      20.000       3.975    A|53:CA=CB=CG=CD1 (TRP)
     118.908      60.000     -58.908      15.000      -3.927    A|204:CA=CB=CG1=CD1 (ILE)
     117.530      60.000     -57.530      15.000      -3.835    B|289:CA=CB=CG=CD2 (LEU)
      13.358      90.000      76.642      20.000       3.832    A|139:CA=CB=CG=CD1 (TYR)
     122.730     180.000      57.270      15.000       3.818    B|217:N=CA=CB=CG (GLU)
      14.084      90.000      75.916      20.000       3.796    B|139:CA=CB=CG=CD1 (TYR)
     116.714      60.000     -56.714      15.000      -3.781    A|289:CA=CB=CG=CD2 (LEU)
    -123.365    -180.000     -56.635      15.000      -3.776    B|287:N=CA=CB=SG (CYS)
    -124.758    -180.000     -55.242      15.000      -3.683    A|287:N=CA=CB=SG (CYS)
    -114.928     -60.000      54.928      15.000       3.662    A|220:N=CA=CB=CG (MET)
     125.200     180.000      54.800      15.000       3.653    B|220:CA=CB=CG=SD (MET)
       5.682      60.000      54.318      15.000       3.621    B|215:N=CA=CB=CG (LEU)
    -126.049    -180.000     -53.951      15.000      -3.597    B|22:CG=CD=CE=NZ (LYS)
    -126.305    -180.000     -53.695      15.000      -3.580    A|106:CA=CB=CG=CD (LYS)
    -126.420    -180.000     -53.580      15.000      -3.572    A|289:N=CA=CB=CG (LEU)
     113.489      60.000     -53.489      15.000      -3.566    A|234:CG=CD=CE=NZ (LYS)
    -126.825    -180.000     -53.175      15.000      -3.545    B|289:N=CA=CB=CG (LEU)
    -112.972     -60.000      52.972      15.000       3.531    A|93:CA=CB=CG=CD2 (LEU)
     112.818      60.000     -52.818      15.000      -3.521    B|154:N=CA=CB=CG2 (THR)
     127.191     180.000      52.809      15.000       3.521    B|217:CA=CB=CG=CD (GLU)
     127.648     180.000      52.352      15.000       3.490    A|111:CA=CB=CG=CD2 (LEU)
     127.721     180.000      52.279      15.000       3.485    B|104:CA=CB=CG=CD2 (LEU)
    -127.727    -180.000     -52.273      15.000      -3.485    B|242:N=CA=CB=CG2 (THR)
    -127.791    -180.000     -52.209      15.000      -3.481    A|60:N=CA=CB=CG (MET)
     128.207     180.000      51.793      15.000       3.453    B|57:N=CA=CB=CG2 (ILE)
     128.233     180.000      51.767      15.000       3.451    B|111:CA=CB=CG=CD2 (LEU)
    -128.508    -180.000     -51.492      15.000      -3.433    B|60:N=CA=CB=CG (MET)
    -157.952     -90.000      67.952      20.000       3.398    A|186:CA=CB=CG=ND1 (HIS)
    -110.454     -60.000      50.454      15.000       3.364    A|206:CB=CG=CD=CE (LYS)
     129.584     180.000      50.416      15.000       3.361    A|122:CA=CB=CG=CD (LYS)
    -109.985     -60.000      49.985      15.000       3.332    A|181:N=CA=CB=CG (GLU)
    -109.975     -60.000      49.975      15.000       3.332    B|206:CB=CG=CD=CE (LYS)
    -109.308     -60.000      49.308      15.000       3.287    B|181:N=CA=CB=CG (GLU)
     130.990     180.000      49.010      15.000       3.267    A|16:CG=CD=CE=NZ (LYS)
    -108.768     -60.000      48.768      15.000       3.251    A|230:N=CA=CB=CG (LYS)
    -131.326    -180.000     -48.674      15.000      -3.245    A|275:CA=CB=CG=CD (ARG)
    -108.646     -60.000      48.646      15.000       3.243    A|184:CB=CG=CD=NE (ARG)
    -131.422    -180.000     -48.578      15.000      -3.239    B|275:CA=CB=CG=CD (ARG)
    -131.693    -180.000     -48.307      15.000      -3.220    A|186:N=CA=CB=CG (HIS)
    -133.123    -180.000     -46.877      15.000      -3.125    A|12:N=CA=CB=CG (LEU)
    -133.159    -180.000     -46.841      15.000      -3.123    A|182:CA=CB=CG=CD2 (LEU)
    -133.457    -180.000     -46.543      15.000      -3.103    B|182:CA=CB=CG=CD2 (LEU)
     133.846     180.000      46.154      15.000       3.077    A|94:CA=CB=CG=CD (GLU)
    -133.923    -180.000     -46.077      15.000      -3.072    B|208:N=CA=CB=CG (LEU)
    -134.075    -180.000     -45.925      15.000      -3.062    A|37:CB=CG=CD=NE (ARG)
    -105.856     -60.000      45.856      15.000       3.057    B|31:N=CA=CB=CG (LEU)
    -105.812     -60.000      45.812      15.000       3.054    A|223:N=CA=CB=CG (MET)
     105.788      60.000     -45.788      15.000      -3.053    A|89:CA=CB=CG=CD (GLU)
    -105.781     -60.000      45.781      15.000       3.052    A|209:N=CA=CB=CG (GLU)
    -105.756     -60.000      45.756      15.000       3.050    B|41:CA=CB=CG=CD2 (LEU)
    -105.646     -60.000      45.646      15.000       3.043    B|12:N=CA=CB=CG (LEU)
    -105.610     -60.000      45.610      15.000       3.041    B|181:CA=CB=CG=CD (GLU)
      14.421      60.000      45.579      15.000       3.039    B|12:CA=CB=CG=CD2 (LEU)
    -134.487    -180.000     -45.513      15.000      -3.034    B|37:CB=CG=CD=NE (ARG)
    -134.531    -180.000     -45.469      15.000      -3.031    B|260:N=CA=CB=CG (MET)
     105.075      60.000     -45.075      15.000      -3.005    B|260:CA=CB=CG=SD (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.107       0.020       5.336    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.067       0.020       3.370    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
       2.784       3.840       1.056       0.200       5.281    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.855       3.860       1.005       0.200       5.027    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.891       3.880       0.989       0.200       4.944    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.307       3.270       0.963       0.200       4.817    A|185:C(THR)=A|186:O(HIS)
       2.983       3.870       0.887       0.200       4.436    B|215:CB(LEU)=B|216:CA(PRO)
       2.558       3.440       0.882       0.200       4.408    B|222:O(PHE)=B|223:CB(MET)
       2.640       3.520       0.880       0.200       4.401    B|184:CG=NH1 (ARG)
       2.181       3.040       0.859       0.200       4.293    A|216:O(PRO)=A|217:O(GLU)
       2.354       3.190       0.836       0.200       4.181    A|186:O(HIS)=A|187:CD(PRO)
       2.662       3.470       0.808       0.200       4.041    B|218:O(GLU)=B|219:CB(THR)
       3.062       3.860       0.798       0.200       3.992    A|215:CD2(LEU)=A|220:CG(MET)
       2.473       3.270       0.797       0.200       3.984    A|90:O(PRO)=A|91:C(SER)
       2.673       3.460       0.787       0.200       3.933    B|185:O=CG2 (THR)
       2.276       3.040       0.764       0.200       3.818    B|219:O(THR)=B|222:O(PHE)
       2.830       3.590       0.760       0.200       3.799    A|111:CA=CD1 (LEU)
       2.680       3.440       0.760       0.200       3.798    A|93:O(LEU)=A|94:CB(GLU)
       2.834       3.590       0.756       0.200       3.781    B|111:CA=CD1 (LEU)
       2.923       3.670       0.747       0.200       3.736    B|215:CB(LEU)=B|216:C(PRO)
       2.535       3.270       0.735       0.200       3.676    A|216:C(PRO)=A|217:O(GLU)
       2.314       3.040       0.726       0.200       3.632    B|185:O(THR)=B|186:O(HIS)
       2.815       3.540       0.725       0.200       3.623    B|122:CB=CE (LYS)
       2.853       3.570       0.717       0.200       3.583    B|18:CA(VAL)=B|19:CD(PRO)
       3.112       3.820       0.708       0.200       3.542    A|215:CD2(LEU)=A|220:SD(MET)
       2.887       3.590       0.703       0.200       3.515    A|247:CA=CD2 (LEU)
       3.186       3.880       0.694       0.200       3.469    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.147       3.840       0.693       0.200       3.464    B|89:CG(GLU)=B|90:CD(PRO)
       2.912       3.590       0.678       0.200       3.390    B|31:CA=CD2 (LEU)
       3.195       3.860       0.665       0.200       3.325    B|12:CD1(LEU)=B|19:CB(PRO)
       2.728       3.390       0.662       0.200       3.310    B|57:C=CG2 (ILE)
       3.203       3.860       0.657       0.200       3.283    A|201:CG(LYS)=A|220:CE(MET)
       2.934       3.590       0.656       0.200       3.280    A|289:CA=CD1 (LEU)
       2.619       3.270       0.651       0.200       3.256    A|217:O(GLU)=A|218:C(GLU)
       3.222       3.870       0.648       0.200       3.239    B|186:CB(HIS)=B|187:CA(PRO)
       2.944       3.590       0.646       0.200       3.230    B|289:CA=CD1 (LEU)
       2.274       2.920       0.646       0.200       3.228    A|186:N=O (HIS)
       2.755       3.390       0.635       0.200       3.177    B|204:C=CG2 (ILE)
       2.639       3.270       0.631       0.200       3.155    B|9:O(ARG)=B|10:C(PRO)
       2.640       3.270       0.630       0.200       3.152    A|91:O(SER)=A|92:C(GLY)
       3.253       3.880       0.627       0.200       3.134    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.765       3.390       0.625       0.200       3.127    A|204:C=CG2 (ILE)
       2.932       3.550       0.618       0.200       3.091    B|86:N(ASP)=B|87:CA(PRO)
       2.428       3.040       0.612       0.200       3.060    A|86:O(ASP)=A|89:O(GLU)
       2.987       3.590       0.603       0.200       3.015    B|12:CA=CD2 (LEU)
       2.669       3.270       0.601       0.200       3.007    A|86:O(ASP)=A|87:C(PRO)
       2.970       3.570       0.600       0.200       3.002    A|109:CA(LEU)=A|110:CD(PRO)
 

  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)
             5.44                B|178:O (GLU)        
             5.18                B|207:CG1 (ILE)      
             4.98                A|7:O (THR)          
             4.77                B|207:CD1 (ILE)      
             4.76                A|183:CB (SER)       
             4.42                A|156:N (ASP)        
             4.38                B|156:N (ASP)        
             4.35                A|183:OG (SER)       
             4.31                B|178:CB (GLU)       
             4.31                B|207:O (ILE)        
             3.86                A|183:CA (SER)       
             3.73                B|178:C (GLU)        
             3.49                A|7:C (THR)          
             3.15                B|207:CB (ILE)       
             3.07                B|207:C (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
            97.62                B|35:CG (GLN)        
            97.62                A|35:CG (GLN)        
            94.76                A|154:CG2 (THR)      
            94.76                B|154:CG2 (THR)      
            90.04                B|35:OE1 (GLN)       
            90.04                A|35:OE1 (GLN)       
            88.70                A|177:NE2 (GLN)      
            88.70                B|177:NE2 (GLN)      
            88.22                B|234:CG (LYS)       
            88.22                A|234:CG (LYS)       
            88.04                A|104:CD1 (LEU)      
            88.04                B|104:CD1 (LEU)      
            87.12                B|177:OE1 (GLN)      
            87.12                A|177:OE1 (GLN)      
            86.40                A|104:CD2 (LEU)      
            86.40                B|104:CD2 (LEU)      
            85.84                B|260:CG (MET)       
            85.84                A|260:CG (MET)       
            85.67                B|154:OG1 (THR)      
            85.67                A|154:OG1 (THR)      
            85.44                A|22:CG (LYS)        
            85.44                B|22:CG (LYS)        
            84.99                B|234:CD (LYS)       
            84.99                A|234:CD (LYS)       
            83.59                B|26:OE2 (GLU)       
            83.59                A|26:OE2 (GLU)       
            78.68                B|260:CE (MET)       
            78.68                A|260:CE (MET)       
            77.69                B|26:OE1 (GLU)       
            77.69                A|26:OE1 (GLU)       
            71.16                B|35:NE2 (GLN)       
            71.16                A|35:NE2 (GLN)       
            70.56                B|178:OE2 (GLU)      
            67.62                A|181:OE1 (GLU)      
            67.62                B|181:OE1 (GLU)      
            67.56                B|22:CE (LYS)        
            67.56                A|22:CE (LYS)        
            66.88                B|178:CD (GLU)       
            62.02                B|178:OE1 (GLU)      
            60.58                A|234:CE (LYS)       
            60.58                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.928
        16.2     A|186:O(HIS)        
        15.8     A|186:C(HIS)        
        13.0     A|217:O(GLU)        
        12.8     A|187:CD(PRO)       
        12.5     A|187:N(PRO)        
        10.4     A|186:CA(HIS)       
        10.2     B|215:CB(LEU)       
        10.2     A|89:CG(GLU)        
         9.7     A|187:CA(PRO)       
         9.6     B|222:O(PHE)        
         9.4     A|185:C(THR)        
         9.3     A|215:CD2(LEU)      
         9.2     A|90:CG(PRO)        
         8.7     A|247:CD2(LEU)      
         8.5     A|86:N(ASP)         
         8.4     A|90:O(PRO)         
         8.2     A|186:N(HIS)        
         7.9     A|86:CA(ASP)        
         7.7     B|187:CA(PRO)       
         7.6     B|215:CA(LEU)       
         7.4     A|87:CB(PRO)        
         7.3     B|155:C(TRP)        
         6.9     A|91:C(SER)         
         6.8     A|216:O(PRO)        
         6.8     B|185:O(THR)        
         6.8     B|186:CA(HIS)       
         6.7     B|86:CA(ASP)        
         6.7     A|87:C(PRO)         
         6.6     B|243:CG1(VAL)      
         6.5     B|216:CA(PRO)       
         6.3     A|90:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.2     A|185:O(THR)        
         6.2     A|91:O(SER)         
         6.2     A|85:C(ASN)         
         6.1     B|184:CG(ARG)       
         6.1     A|86:O(ASP)         
         6.0     A|93:O(LEU)         
         5.9     B|218:O(GLU)        
         5.9     B|223:CB(MET)       
         5.8     B|218:N(GLU)        
         5.8     A|187:C(PRO)        
         5.8     B|10:C(PRO)         
         5.8     B|186:C(HIS)        
         5.8     A|10:C(PRO)         
         5.7     A|216:C(PRO)        
         5.7     A|9:CA(ARG)         
         5.6     A|58:CD2(LEU)       
         5.5     B|90:CD(PRO)        
         5.4     B|122:N(LYS)        
         5.4     A|87:CA(PRO)        
         5.2     B|219:CB(THR)       
         5.2     B|219:O(THR)        
         5.2     B|222:C(PHE)        
         5.1     A|218:C(GLU)        
         5.1     B|104:CD1(LEU)      
         5.1     B|247:CD1(LEU)      
         5.1     B|86:N(ASP)         
         5.1     A|94:CB(GLU)        
         5.1     B|187:N(PRO)        
         5.1     A|10:CA(PRO)        
         4.9     A|188:N(VAL)        
         4.9     B|122:CB(LYS)       
         4.9     B|218:CA(GLU)       
         4.9     B|186:O(HIS)        
         4.8     B|9:O(ARG)          
         4.8     B|10:CA(PRO)        
         4.8     B|204:C(ILE)        
         4.8     B|109:CA(LEU)       
         4.8     B|86:C(ASP)         
         4.7     B|87:CA(PRO)        
         4.7     B|9:CA(ARG)         
         4.7     B|85:CA(ASN)        
         4.7     A|90:CD(PRO)        
         4.6     A|219:N(THR)        
         4.6     B|184:NH1(ARG)      
         4.6     A|247:CA(LEU)       
         4.6     B|122:CA(LYS)       
         4.5     B|218:C(GLU)        
         4.5     A|84:C(VAL)         
         4.5     A|204:C(ILE)        
         4.5     B|155:CA(TRP)       
         4.5     B|89:CA(GLU)        
         4.4     B|57:CG2(ILE)       
         4.3     A|11:C(PRO)         
         4.3     A|220:SD(MET)       
         4.3     A|187:CB(PRO)       
         4.3     B|12:CA(LEU)        
         4.3     B|222:CA(PHE)       
         4.2     B|9:C(ARG)          
         4.2     A|89:O(GLU)         
         4.2     A|46:CA(TYR)        
         4.2     A|111:CA(LEU)       
         4.2     B|46:CA(TYR)        
         4.2     B|185:CG2(THR)      
         4.2     B|18:CA(VAL)        
         4.2     B|215:C(LEU)        
         4.1     B|186:N(HIS)        
         4.1     A|84:CA(VAL)        
         4.1     A|215: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)
