 
 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       0.540      2749.66       0.583
     ANGL bond angles (degs)        6406       2.000        1.31       0.817      8553.57       1.335
     TORS split-harmonic tors       1049       0.000       23.21       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.21                  3177.39       3.029
     TRIG.onal planes (angs)         110       2.000      0.0106       0.528        61.41       0.558
     PLAN general plane (angs)       666       5.000      0.0172       0.860      2465.19       3.701
     BCORrelations (angs*2)         4718      20.000       1.563       0.267      6714.93       1.423
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5149       4.000                             33887.59
     CHIRAL (gelly semiharmon)       584       5.000                                30.97
     SIM similarity restraint for NCS and/or TARGET                               6483.07
     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                           3.23 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond angles.  Worst is     6.1 sigs    94.40 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:         1 idealD contacts. Worst     5.3 sigs     2.77 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0106         1.308  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.692       1.506      -0.186       0.039      -4.772    A|187:CB=CG (PRO)
       1.695       1.495      -0.200       0.050      -3.994    B|90:CB=CG (PRO)
       1.413       1.336      -0.077       0.023      -3.327    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.400     111.000      16.600       2.700       6.148    A|186:N=CA=C (HIS)
      94.861     111.000      16.139       2.700       5.977    B|218:N=CA=C (GLU)
     140.630     127.000     -13.630       2.400      -5.679    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.736     111.000      14.264       2.700       5.283    A|86:N=CA=C (ASP)
      96.973     111.000      14.027       2.700       5.195    B|222:N=CA=C (PHE)
     125.589     112.100     -13.489       2.600      -5.188    A|87:N=CA=C (PRO)
     134.536     121.700     -12.836       2.500      -5.134    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.314     121.700     -12.614       2.500      -5.045    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.171     121.700     -11.471       2.500      -4.588    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     129.842     117.100     -12.742       2.800      -4.551    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.024     121.700     -11.324       2.500      -4.530    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     110.675     120.600       9.925       2.200       4.511    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     122.884     111.000     -11.884       2.700      -4.402    B|122:N=CA=C (LYS)
     112.923     121.100       8.177       1.900       4.303    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     118.316     110.600      -7.716       1.800      -4.287    A|9:N=CA=CB (ARG)
      99.626     111.000      11.374       2.700       4.213    B|155:N=CA=C (TRP)
     122.620     110.500     -12.120       3.000      -4.040    B|104:CD1=CG=CD2 (LEU)
     101.616     112.100      10.484       2.600       4.032    A|216:N=CA=C (PRO)
     121.655     111.000     -10.655       2.700      -3.946    B|86:N=CA=C (ASP)
     131.155     121.700      -9.455       2.500      -3.782    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.088     121.700      -9.388       2.500      -3.755    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.589     117.100     -10.489       2.800      -3.746    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.458     112.100       9.642       2.600       3.708    A|90:N=CA=C (PRO)
     124.771     119.300      -5.471       1.500      -3.648    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.809     121.700      -9.109       2.500      -3.644    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     130.647     121.700      -8.947       2.500      -3.579    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     123.500     115.300      -8.200       2.300      -3.565    B|215:CA=CB=CG (LEU)
     120.517     111.000      -9.517       2.700      -3.525    A|147:N=CA=C (LYS)
      98.749     102.600       3.851       1.100       3.501    A|187:N=CA=CB (PRO)
     130.350     121.700      -8.650       2.500      -3.460    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.298     110.400      -6.898       2.000      -3.449    B|217:CB=CA=C (GLU)
     120.292     111.000      -9.292       2.700      -3.442    B|147:N=CA=C (LYS)
     117.279     110.400      -6.879       2.000      -3.439    B|89:CB=CA=C (GLU)
     130.280     121.700      -8.580       2.500      -3.432    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     130.162     121.700      -8.462       2.500      -3.385    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     103.666     110.400       6.734       2.000       3.367    B|20:N=CA=CB (LEU)
     129.985     121.700      -8.285       2.500      -3.314    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     119.943     111.000      -8.943       2.700      -3.312    B|186:N=CA=C (HIS)
     126.322     117.100      -9.222       2.800      -3.294    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     116.474     110.600      -5.874       1.800      -3.263    B|9:N=CA=CB (ARG)
     129.760     121.700      -8.060       2.500      -3.224    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     126.059     117.100      -8.959       2.800      -3.200    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     116.236     110.200      -6.036       1.900      -3.177    B|215:CB=CA=C (LEU)
     119.530     111.000      -8.530       2.700      -3.159    B|239:N=CA=C (ASN)
     119.401     111.000      -8.401       2.700      -3.112    A|239:N=CA=C (ASN)
     129.414     121.700      -7.714       2.500      -3.086    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     125.736     117.100      -8.636       2.800      -3.084    B|89:CA(GLU)=B|89:C(GLU)=B|90:N(PRO)
     120.122     113.400      -6.722       2.200      -3.055    A|9:CA=CB=CG (ARG)
     102.859     111.000       8.141       2.700       3.015    B|185:N=CA=C (THR)
     119.119     111.000      -8.119       2.700      -3.007    A|58:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.826      90.000      87.174      20.000       4.359    B|81:CA=CB=CG=CD1 (PHE)
       8.590      90.000      81.410      20.000       4.071    A|81:CA=CB=CG=CD1 (PHE)
       9.761      90.000      80.239      20.000       4.012    B|53:CA=CB=CG=CD1 (TRP)
    -120.099    -180.000     -59.901      15.000      -3.993    B|184:CB=CG=CD=NE (ARG)
      10.450      90.000      79.550      20.000       3.977    A|53:CA=CB=CG=CD1 (TRP)
     119.234      60.000     -59.234      15.000      -3.949    A|204:CA=CB=CG1=CD1 (ILE)
      13.348      90.000      76.652      20.000       3.833    A|139:CA=CB=CG=CD1 (TYR)
     117.404      60.000     -57.404      15.000      -3.827    B|289:CA=CB=CG=CD2 (LEU)
     122.872     180.000      57.128      15.000       3.809    B|217:N=CA=CB=CG (GLU)
      13.920      90.000      76.080      20.000       3.804    B|139:CA=CB=CG=CD1 (TYR)
    -123.291    -180.000     -56.709      15.000      -3.781    B|287:N=CA=CB=SG (CYS)
     116.629      60.000     -56.629      15.000      -3.775    A|289:CA=CB=CG=CD2 (LEU)
    -124.760    -180.000     -55.240      15.000      -3.683    A|287:N=CA=CB=SG (CYS)
     124.819     180.000      55.181      15.000       3.679    B|220:CA=CB=CG=SD (MET)
    -114.852     -60.000      54.852      15.000       3.657    A|220:N=CA=CB=CG (MET)
    -125.937    -180.000     -54.063      15.000      -3.604    B|22:CG=CD=CE=NZ (LYS)
       6.144      60.000      53.856      15.000       3.590    B|215:N=CA=CB=CG (LEU)
    -126.285    -180.000     -53.715      15.000      -3.581    A|106:CA=CB=CG=CD (LYS)
    -126.380    -180.000     -53.620      15.000      -3.575    A|289:N=CA=CB=CG (LEU)
     113.383      60.000     -53.383      15.000      -3.559    A|234:CG=CD=CE=NZ (LYS)
    -126.843    -180.000     -53.157      15.000      -3.544    B|289:N=CA=CB=CG (LEU)
    -112.989     -60.000      52.989      15.000       3.533    A|93:CA=CB=CG=CD2 (LEU)
     127.177     180.000      52.823      15.000       3.522    B|217:CA=CB=CG=CD (GLU)
     112.643      60.000     -52.643      15.000      -3.510    B|154:N=CA=CB=CG2 (THR)
    -127.509    -180.000     -52.491      15.000      -3.499    A|60:N=CA=CB=CG (MET)
    -127.661    -180.000     -52.339      15.000      -3.489    B|242:N=CA=CB=CG2 (THR)
     127.720     180.000      52.280      15.000       3.485    B|104:CA=CB=CG=CD2 (LEU)
     127.725     180.000      52.275      15.000       3.485    A|111:CA=CB=CG=CD2 (LEU)
    -128.260    -180.000     -51.740      15.000      -3.449    B|60:N=CA=CB=CG (MET)
     128.405     180.000      51.595      15.000       3.440    B|111:CA=CB=CG=CD2 (LEU)
     128.719     180.000      51.281      15.000       3.419    B|57:N=CA=CB=CG2 (ILE)
    -158.052     -90.000      68.052      20.000       3.403    A|186:CA=CB=CG=ND1 (HIS)
    -110.615     -60.000      50.615      15.000       3.374    A|206:CB=CG=CD=CE (LYS)
     129.474     180.000      50.526      15.000       3.368    A|122:CA=CB=CG=CD (LYS)
    -110.168     -60.000      50.168      15.000       3.345    B|206:CB=CG=CD=CE (LYS)
    -109.854     -60.000      49.854      15.000       3.324    A|181:N=CA=CB=CG (GLU)
    -109.235     -60.000      49.235      15.000       3.282    B|181:N=CA=CB=CG (GLU)
     130.834     180.000      49.166      15.000       3.278    A|16:CG=CD=CE=NZ (LYS)
    -109.100     -60.000      49.100      15.000       3.273    A|230:N=CA=CB=CG (LYS)
    -131.271    -180.000     -48.729      15.000      -3.249    A|186:N=CA=CB=CG (HIS)
    -131.286    -180.000     -48.714      15.000      -3.248    A|275:CA=CB=CG=CD (ARG)
    -131.302    -180.000     -48.698      15.000      -3.247    B|275:CA=CB=CG=CD (ARG)
    -108.639     -60.000      48.639      15.000       3.243    A|184:CB=CG=CD=NE (ARG)
     107.925      60.000     -47.925      15.000      -3.195    A|89:CA=CB=CG=CD (GLU)
    -133.089    -180.000     -46.911      15.000      -3.127    A|12:N=CA=CB=CG (LEU)
    -133.313    -180.000     -46.687      15.000      -3.112    A|182:CA=CB=CG=CD2 (LEU)
    -133.584    -180.000     -46.416      15.000      -3.094    B|182:CA=CB=CG=CD2 (LEU)
    -133.621    -180.000     -46.379      15.000      -3.092    B|208:N=CA=CB=CG (LEU)
     133.785     180.000      46.215      15.000       3.081    A|94:CA=CB=CG=CD (GLU)
      13.981      60.000      46.019      15.000       3.068    B|12:CA=CB=CG=CD2 (LEU)
    -105.888     -60.000      45.888      15.000       3.059    B|31:N=CA=CB=CG (LEU)
    -105.778     -60.000      45.778      15.000       3.052    A|209:N=CA=CB=CG (GLU)
    -105.657     -60.000      45.657      15.000       3.044    B|41:CA=CB=CG=CD2 (LEU)
    -105.543     -60.000      45.543      15.000       3.036    B|181:CA=CB=CG=CD (GLU)
    -134.479    -180.000     -45.521      15.000      -3.035    B|260:N=CA=CB=CG (MET)
    -134.574    -180.000     -45.426      15.000      -3.028    A|37:CB=CG=CD=NE (ARG)
    -105.344     -60.000      45.344      15.000       3.023    B|12:N=CA=CB=CG (LEU)
    -105.224     -60.000      45.224      15.000       3.015    A|223:N=CA=CB=CG (MET)
    -134.778    -180.000     -45.222      15.000      -3.015    A|184:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.105       0.020       5.273    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.380    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
       2.774       3.840       1.066       0.200       5.330    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.861       3.860       0.999       0.200       4.996    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.897       3.880       0.983       0.200       4.915    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.308       3.270       0.962       0.200       4.808    A|185:C(THR)=A|186:O(HIS)
       2.643       3.520       0.877       0.200       4.387    B|184:CG=NH1 (ARG)
       2.563       3.440       0.877       0.200       4.383    B|222:O(PHE)=B|223:CB(MET)
       2.995       3.870       0.875       0.200       4.375    B|215:CB(LEU)=B|216:CA(PRO)
       2.182       3.040       0.858       0.200       4.288    A|216:O(PRO)=A|217:O(GLU)
       2.353       3.190       0.837       0.200       4.185    A|186:O(HIS)=A|187:CD(PRO)
       3.052       3.860       0.808       0.200       4.039    A|215:CD2(LEU)=A|220:CG(MET)
       2.667       3.470       0.803       0.200       4.014    B|218:O(GLU)=B|219:CB(THR)
       2.490       3.270       0.780       0.200       3.901    A|90:O(PRO)=A|91:C(SER)
       2.695       3.460       0.765       0.200       3.827    B|185:O=CG2 (THR)
       2.828       3.590       0.762       0.200       3.812    A|111:CA=CD1 (LEU)
       2.281       3.040       0.759       0.200       3.794    B|219:O(THR)=B|222:O(PHE)
       2.682       3.440       0.758       0.200       3.791    A|93:O(LEU)=A|94:CB(GLU)
       2.833       3.590       0.757       0.200       3.786    B|111:CA=CD1 (LEU)
       2.534       3.270       0.736       0.200       3.682    A|216:C(PRO)=A|217:O(GLU)
       2.936       3.670       0.734       0.200       3.669    B|215:CB(LEU)=B|216:C(PRO)
       2.315       3.040       0.725       0.200       3.624    B|185:O(THR)=B|186:O(HIS)
       2.847       3.570       0.723       0.200       3.615    B|18:CA(VAL)=B|19:CD(PRO)
       2.817       3.540       0.723       0.200       3.613    B|122:CB=CE (LYS)
       3.103       3.820       0.717       0.200       3.587    A|215:CD2(LEU)=A|220:SD(MET)
       2.891       3.590       0.699       0.200       3.496    A|247:CA=CD2 (LEU)
       3.195       3.880       0.685       0.200       3.424    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.908       3.590       0.682       0.200       3.412    B|31:CA=CD2 (LEU)
       3.160       3.840       0.680       0.200       3.402    B|89:CG(GLU)=B|90:CD(PRO)
       3.196       3.860       0.664       0.200       3.322    B|12:CD1(LEU)=B|19:CB(PRO)
       2.727       3.390       0.663       0.200       3.314    B|57:C=CG2 (ILE)
       2.935       3.590       0.655       0.200       3.275    A|289:CA=CD1 (LEU)
       2.618       3.270       0.652       0.200       3.261    A|217:O(GLU)=A|218:C(GLU)
       3.209       3.860       0.651       0.200       3.255    A|201:CG(LYS)=A|220:CE(MET)
       2.945       3.590       0.645       0.200       3.226    B|289:CA=CD1 (LEU)
       2.282       2.920       0.638       0.200       3.189    A|186:N=O (HIS)
       2.753       3.390       0.637       0.200       3.186    B|204:C=CG2 (ILE)
       2.634       3.270       0.636       0.200       3.179    B|9:O(ARG)=B|10:C(PRO)
       2.635       3.270       0.635       0.200       3.175    A|91:O(SER)=A|92:C(GLY)
       3.239       3.870       0.631       0.200       3.156    B|186:CB(HIS)=B|187:CA(PRO)
       2.762       3.390       0.628       0.200       3.140    A|204:C=CG2 (ILE)
       2.928       3.550       0.622       0.200       3.110    B|86:N(ASP)=B|87:CA(PRO)
       3.261       3.880       0.619       0.200       3.097    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.665       3.270       0.605       0.200       3.026    A|86:O(ASP)=A|87:C(PRO)
       2.436       3.040       0.604       0.200       3.021    A|86:O(ASP)=A|89:O(GLU)
       2.988       3.590       0.602       0.200       3.011    B|12:CA=CD2 (LEU)
       2.970       3.570       0.600       0.200       3.001    A|109:CA(LEU)=A|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            7 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)
             5.46                B|178:O (GLU)        
             5.27                B|207:CG1 (ILE)      
             4.96                A|7:O (THR)          
             4.79                B|207:CD1 (ILE)      
             4.76                A|183:CB (SER)       
             4.40                A|156:N (ASP)        
             4.36                B|156:N (ASP)        
             4.33                A|183:OG (SER)       
             4.31                B|178:CB (GLU)       
             4.24                B|207:O (ILE)        
             3.80                A|183:CA (SER)       
             3.73                B|178:C (GLU)        
             3.51                A|7:C (THR)          
             3.19                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
            97.60                B|35:CG (GLN)        
            97.60                A|35:CG (GLN)        
            94.76                B|154:CG2 (THR)      
            94.76                A|154:CG2 (THR)      
            90.04                B|35:OE1 (GLN)       
            90.04                A|35:OE1 (GLN)       
            88.65                B|177:NE2 (GLN)      
            88.65                A|177:NE2 (GLN)      
            88.08                B|104:CD1 (LEU)      
            88.08                A|104:CD1 (LEU)      
            87.81                B|234:CG (LYS)       
            87.81                A|234:CG (LYS)       
            87.07                B|177:OE1 (GLN)      
            87.07                A|177:OE1 (GLN)      
            86.44                A|104:CD2 (LEU)      
            86.44                B|104:CD2 (LEU)      
            85.81                A|260:CG (MET)       
            85.81                B|260:CG (MET)       
            85.67                B|154:OG1 (THR)      
            85.67                A|154:OG1 (THR)      
            85.26                A|22:CG (LYS)        
            85.26                B|22:CG (LYS)        
            85.20                B|234:CD (LYS)       
            85.20                A|234:CD (LYS)       
            83.59                B|26:OE2 (GLU)       
            83.59                A|26:OE2 (GLU)       
            78.78                B|260:CE (MET)       
            78.78                A|260:CE (MET)       
            77.59                B|26:OE1 (GLU)       
            77.59                A|26:OE1 (GLU)       
            71.24                B|35:NE2 (GLN)       
            71.24                A|35:NE2 (GLN)       
            70.43                B|178:OE2 (GLU)      
            66.76                B|22:CE (LYS)        
            66.76                A|22:CE (LYS)        
            66.61                B|178:CD (GLU)       
            65.99                A|181:OE1 (GLU)      
            65.99                B|181:OE1 (GLU)      
            61.87                B|178:OE1 (GLU)      
            60.50                A|234:CE (LYS)       
            60.50                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.817
        16.2     A|186:O(HIS)        
        16.0     A|186:C(HIS)        
        13.2     A|217:O(GLU)        
        13.1     A|187:CD(PRO)       
        12.7     A|187:N(PRO)        
        10.3     A|89:CG(GLU)        
        10.3     A|186:CA(HIS)       
        10.3     B|215:CB(LEU)       
         9.9     A|187:CA(PRO)       
         9.6     B|222:O(PHE)        
         9.5     A|215:CD2(LEU)      
         9.4     A|185:C(THR)        
         9.4     A|90:CG(PRO)        
         8.7     A|247:CD2(LEU)      
         8.5     A|86:N(ASP)         
         8.1     A|186:N(HIS)        
         8.1     A|90:O(PRO)         
         8.0     A|86:CA(ASP)        
         7.9     B|187:CA(PRO)       
         7.6     B|215:CA(LEU)       
         7.5     A|87:CB(PRO)        
         7.3     B|155:C(TRP)        
         6.9     A|216:O(PRO)        
         6.9     A|91:C(SER)         
         6.8     A|87:C(PRO)         
         6.7     B|185:O(THR)        
         6.7     B|186:CA(HIS)       
         6.6     B|243:CG1(VAL)      
         6.5     B|86:CA(ASP)        
         6.4     A|185:O(THR)        
         6.4     A|109:CA(LEU)       
         6.3     B|216:CA(PRO)       
         6.3     A|85:C(ASN)         
         6.2     A|91:O(SER)         
         6.2     B|184:CG(ARG)       
         6.1     A|90:C(PRO)         
         6.1     A|93:O(LEU)         
         6.1     A|86:O(ASP)         
         6.0     B|186:C(HIS)        
         5.9     A|187:C(PRO)        
         5.9     B|223:CB(MET)       
         5.9     B|218:O(GLU)        
         5.8     B|10:C(PRO)         
         5.8     A|10:C(PRO)         
         5.8     B|218:N(GLU)        
         5.7     A|9:CA(ARG)         
         5.7     A|216:C(PRO)        
         5.7     A|58:CD2(LEU)       
         5.6     A|87:CA(PRO)        
         5.4     B|90:CD(PRO)        
         5.4     B|122:N(LYS)        
         5.3     B|86:N(ASP)         
         5.3     B|187:N(PRO)        
         5.2     B|222:C(PHE)        
         5.2     B|219:O(THR)        
         5.2     A|218:C(GLU)        
         5.2     B|104:CD1(LEU)      
         5.2     A|10:CA(PRO)        
         5.2     A|94:CB(GLU)        
         5.1     B|247:CD1(LEU)      
         5.1     B|219:CB(THR)       
         5.0     A|188:N(VAL)        
         5.0     B|186:O(HIS)        
         5.0     B|9:O(ARG)          
         5.0     B|10:CA(PRO)        
         5.0     B|122:CB(LYS)       
         4.9     B|218:CA(GLU)       
         4.9     B|87:CA(PRO)        
         4.8     B|109:CA(LEU)       
         4.8     B|204:C(ILE)        
         4.8     B|9:CA(ARG)         
         4.7     A|90:CD(PRO)        
         4.7     A|219:N(THR)        
         4.6     B|89:CA(GLU)        
         4.6     A|247:CA(LEU)       
         4.6     B|184:NH1(ARG)      
         4.6     A|84:C(VAL)         
         4.6     B|122:CA(LYS)       
         4.6     B|86:C(ASP)         
         4.5     B|85:CA(ASN)        
         4.5     B|155:CA(TRP)       
         4.5     B|12:CA(LEU)        
         4.5     B|57:CG2(ILE)       
         4.5     B|9:C(ARG)          
         4.4     B|218:C(GLU)        
         4.4     A|220:SD(MET)       
         4.4     A|204:C(ILE)        
         4.3     A|11:CA(PRO)        
         4.3     A|11:C(PRO)         
         4.3     B|222:CA(PHE)       
         4.3     A|111:CA(LEU)       
         4.2     A|46:CA(TYR)        
         4.2     B|46:CA(TYR)        
         4.2     B|18:CA(VAL)        
         4.2     B|156:CA(ASP)       
         4.2     B|90:CA(PRO)        
         4.2     A|215:CA(LEU)       
         4.2     A|89:O(GLU)         
         4.2     B|215:C(LEU)        
         4.2     B|101:CA(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
