 
 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      2753.33       0.584
     ANGL bond angles (degs)        6406       2.000        1.31       0.817      8557.55       1.336
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3176.38       3.028
     TRIG.onal planes (angs)         110       2.000      0.0105       0.524        60.42       0.549
     PLAN general plane (angs)       666       5.000      0.0172       0.862      2472.59       3.713
     BCORrelations (angs*2)         4718      20.000       1.565       0.267      6728.89       1.426
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5150       4.000                             33809.76
     CHIRAL (gelly semiharmon)       584       5.000                                27.78
     SIM similarity restraint for NCS and/or TARGET                               6467.07
     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    94.45 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     2.77 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
       1.682       1.506      -0.176       0.039      -4.500    A|187:CB=CG (PRO)
       1.697       1.495      -0.202       0.050      -4.035    B|90:CB=CG (PRO)
       1.410       1.336      -0.074       0.023      -3.212    A|185:C(THR)=A|186:N(HIS)
       1.586       1.524      -0.062       0.020      -3.112    B|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.450     111.000      16.550       2.700       6.129    A|186:N=CA=C (HIS)
      95.063     111.000      15.937       2.700       5.903    B|218:N=CA=C (GLU)
     140.583     127.000     -13.583       2.400      -5.660    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.960     111.000      14.040       2.700       5.200    B|222:N=CA=C (PHE)
     134.682     121.700     -12.982       2.500      -5.193    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.093     111.000      13.907       2.700       5.151    A|86:N=CA=C (ASP)
     125.297     112.100     -13.197       2.600      -5.076    A|87:N=CA=C (PRO)
     134.330     121.700     -12.630       2.500      -5.052    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.206     121.700     -11.506       2.500      -4.602    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     129.750     117.100     -12.650       2.800      -4.518    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     110.699     120.600       9.901       2.200       4.501    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     132.928     121.700     -11.228       2.500      -4.491    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.530     111.000     -11.530       2.700      -4.270    B|122:N=CA=C (LYS)
     112.987     121.100       8.113       1.900       4.270    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     118.188     110.600      -7.588       1.800      -4.216    A|9:N=CA=CB (ARG)
      99.628     111.000      11.372       2.700       4.212    B|155:N=CA=C (TRP)
     122.541     110.500     -12.041       3.000      -4.014    B|104:CD1=CG=CD2 (LEU)
     101.669     112.100      10.431       2.600       4.012    A|216:N=CA=C (PRO)
     121.512     111.000     -10.512       2.700      -3.893    B|86:N=CA=C (ASP)
     127.733     117.100     -10.633       2.800      -3.798    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.138     121.700      -9.438       2.500      -3.775    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.112     121.700      -9.412       2.500      -3.765    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     124.829     119.300      -5.529       1.500      -3.686    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     123.682     115.300      -8.382       2.300      -3.644    B|215:CA=CB=CG (LEU)
     130.788     121.700      -9.088       2.500      -3.635    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     130.675     121.700      -8.975       2.500      -3.590    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     126.995     117.100      -9.895       2.800      -3.534    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     130.471     121.700      -8.771       2.500      -3.508    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.408     110.400      -7.008       2.000      -3.504    B|217:CB=CA=C (GLU)
     102.990     112.100       9.110       2.600       3.504    A|90:N=CA=C (PRO)
     120.348     111.000      -9.348       2.700      -3.462    A|147:N=CA=C (LYS)
     130.228     121.700      -8.528       2.500      -3.411    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     103.590     110.400       6.810       2.000       3.405    B|20:N=CA=CB (LEU)
      98.856     102.600       3.744       1.100       3.404    A|187:N=CA=CB (PRO)
     130.194     121.700      -8.494       2.500      -3.398    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     120.162     111.000      -9.162       2.700      -3.393    B|147:N=CA=C (LYS)
     130.119     121.700      -8.419       2.500      -3.368    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     126.440     117.100      -9.340       2.800      -3.336    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     117.055     110.400      -6.655       2.000      -3.328    B|89:CB=CA=C (GLU)
     119.889     111.000      -8.889       2.700      -3.292    B|186:N=CA=C (HIS)
     116.410     110.600      -5.810       1.800      -3.228    B|9:N=CA=CB (ARG)
     129.683     121.700      -7.983       2.500      -3.193    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     125.984     117.100      -8.884       2.800      -3.173    B|89:CA(GLU)=B|89:C(GLU)=B|90:N(PRO)
     119.556     111.000      -8.556       2.700      -3.169    B|239:N=CA=C (ASN)
     116.220     110.200      -6.020       1.900      -3.168    B|215:CB=CA=C (LEU)
     119.425     111.000      -8.425       2.700      -3.121    A|239:N=CA=C (ASN)
     129.351     121.700      -7.651       2.500      -3.060    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     119.147     111.000      -8.147       2.700      -3.017    A|58:N=CA=C (LEU)
     100.190     103.800       3.610       1.200       3.008    A|187:CG=CD=N (PRO)
     113.788     120.100       6.312       2.100       3.005    B|9:CA=C=O (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.724      90.000      87.276      20.000       4.364    B|81:CA=CB=CG=CD1 (PHE)
       8.636      90.000      81.364      20.000       4.068    A|81:CA=CB=CG=CD1 (PHE)
       9.681      90.000      80.319      20.000       4.016    B|53:CA=CB=CG=CD1 (TRP)
    -120.272    -180.000     -59.728      15.000      -3.982    B|184:CB=CG=CD=NE (ARG)
      10.372      90.000      79.628      20.000       3.981    A|53:CA=CB=CG=CD1 (TRP)
     119.705      60.000     -59.705      15.000      -3.980    A|204:CA=CB=CG1=CD1 (ILE)
      13.261      90.000      76.739      20.000       3.837    A|139:CA=CB=CG=CD1 (TYR)
     117.153      60.000     -57.153      15.000      -3.810    B|289:CA=CB=CG=CD2 (LEU)
      13.815      90.000      76.185      20.000       3.809    B|139:CA=CB=CG=CD1 (TYR)
     123.113     180.000      56.887      15.000       3.792    B|217:N=CA=CB=CG (GLU)
    -123.193    -180.000     -56.807      15.000      -3.787    B|287:N=CA=CB=SG (CYS)
     116.493      60.000     -56.493      15.000      -3.766    A|289:CA=CB=CG=CD2 (LEU)
     124.536     180.000      55.464      15.000       3.698    B|220:CA=CB=CG=SD (MET)
    -124.721    -180.000     -55.279      15.000      -3.685    A|287:N=CA=CB=SG (CYS)
    -114.847     -60.000      54.847      15.000       3.656    A|220:N=CA=CB=CG (MET)
    -125.703    -180.000     -54.297      15.000      -3.620    B|22:CG=CD=CE=NZ (LYS)
    -126.255    -180.000     -53.745      15.000      -3.583    A|106:CA=CB=CG=CD (LYS)
    -126.326    -180.000     -53.674      15.000      -3.578    A|289:N=CA=CB=CG (LEU)
       6.337      60.000      53.663      15.000       3.578    B|215:N=CA=CB=CG (LEU)
     113.408      60.000     -53.408      15.000      -3.561    A|234:CG=CD=CE=NZ (LYS)
    -126.863    -180.000     -53.137      15.000      -3.542    B|289:N=CA=CB=CG (LEU)
    -113.032     -60.000      53.032      15.000       3.535    A|93:CA=CB=CG=CD2 (LEU)
     127.078     180.000      52.922      15.000       3.528    B|217:CA=CB=CG=CD (GLU)
    -127.207    -180.000     -52.793      15.000      -3.520    A|60:N=CA=CB=CG (MET)
     112.481      60.000     -52.481      15.000      -3.499    B|154:N=CA=CB=CG2 (THR)
    -127.589    -180.000     -52.411      15.000      -3.494    B|242:N=CA=CB=CG2 (THR)
     127.647     180.000      52.353      15.000       3.490    B|104:CA=CB=CG=CD2 (LEU)
     127.804     180.000      52.196      15.000       3.480    A|111:CA=CB=CG=CD2 (LEU)
    -127.978    -180.000     -52.022      15.000      -3.468    B|60:N=CA=CB=CG (MET)
     128.556     180.000      51.444      15.000       3.430    B|111:CA=CB=CG=CD2 (LEU)
    -157.993     -90.000      67.993      20.000       3.400    A|186:CA=CB=CG=ND1 (HIS)
    -110.801     -60.000      50.801      15.000       3.387    A|206:CB=CG=CD=CE (LYS)
     129.217     180.000      50.783      15.000       3.386    A|122:CA=CB=CG=CD (LYS)
     129.267     180.000      50.733      15.000       3.382    B|57:N=CA=CB=CG2 (ILE)
    -110.381     -60.000      50.381      15.000       3.359    B|206:CB=CG=CD=CE (LYS)
     109.785      60.000     -49.785      15.000      -3.319    A|89:CA=CB=CG=CD (GLU)
    -109.674     -60.000      49.674      15.000       3.312    A|181:N=CA=CB=CG (GLU)
    -109.452     -60.000      49.452      15.000       3.297    A|230:N=CA=CB=CG (LYS)
     130.688     180.000      49.312      15.000       3.287    A|16:CG=CD=CE=NZ (LYS)
    -109.175     -60.000      49.175      15.000       3.278    B|181:N=CA=CB=CG (GLU)
    -130.876    -180.000     -49.124      15.000      -3.275    A|186:N=CA=CB=CG (HIS)
    -131.216    -180.000     -48.784      15.000      -3.252    B|275:CA=CB=CG=CD (ARG)
    -131.235    -180.000     -48.765      15.000      -3.251    A|275:CA=CB=CG=CD (ARG)
    -108.602     -60.000      48.602      15.000       3.240    A|184:CB=CG=CD=NE (ARG)
    -133.065    -180.000     -46.935      15.000      -3.129    A|12:N=CA=CB=CG (LEU)
    -133.221    -180.000     -46.779      15.000      -3.119    B|208:N=CA=CB=CG (LEU)
    -133.483    -180.000     -46.517      15.000      -3.101    A|182:CA=CB=CG=CD2 (LEU)
      13.512      60.000      46.488      15.000       3.099    B|12:CA=CB=CG=CD2 (LEU)
     133.677     180.000      46.323      15.000       3.088    A|94:CA=CB=CG=CD (GLU)
    -133.762    -180.000     -46.238      15.000      -3.083    B|182:CA=CB=CG=CD2 (LEU)
    -105.888     -60.000      45.888      15.000       3.059    B|31:N=CA=CB=CG (LEU)
    -105.733     -60.000      45.733      15.000       3.049    A|209:N=CA=CB=CG (GLU)
    -134.445    -180.000     -45.555      15.000      -3.037    B|260:N=CA=CB=CG (MET)
    -105.518     -60.000      45.518      15.000       3.035    B|41:CA=CB=CG=CD2 (LEU)
    -105.452     -60.000      45.452      15.000       3.030    B|181:CA=CB=CG=CD (GLU)
    -134.582    -180.000     -45.418      15.000      -3.028    A|184:N=CA=CB=CG (ARG)
    -105.056     -60.000      45.056      15.000       3.004    B|12:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.104       0.020       5.203    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.394    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
       2.771       3.840       1.069       0.200       5.346    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.868       3.860       0.992       0.200       4.962    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.904       3.880       0.976       0.200       4.881    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.310       3.270       0.960       0.200       4.799    A|185:C(THR)=A|186:O(HIS)
       2.645       3.520       0.875       0.200       4.374    B|184:CG=NH1 (ARG)
       2.569       3.440       0.871       0.200       4.357    B|222:O(PHE)=B|223:CB(MET)
       3.001       3.870       0.869       0.200       4.344    B|215:CB(LEU)=B|216:CA(PRO)
       2.185       3.040       0.855       0.200       4.276    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)
       3.043       3.860       0.817       0.200       4.085    A|215:CD2(LEU)=A|220:CG(MET)
       2.675       3.470       0.795       0.200       3.977    B|218:O(GLU)=B|219:CB(THR)
       2.825       3.590       0.765       0.200       3.823    A|111:CA=CD1 (LEU)
       2.507       3.270       0.763       0.200       3.814    A|90:O(PRO)=A|91:C(SER)
       2.832       3.590       0.758       0.200       3.791    B|111:CA=CD1 (LEU)
       2.684       3.440       0.756       0.200       3.780    A|93:O(LEU)=A|94:CB(GLU)
       2.289       3.040       0.751       0.200       3.756    B|219:O(THR)=B|222:O(PHE)
       2.711       3.460       0.749       0.200       3.747    B|185:O=CG2 (THR)
       2.533       3.270       0.737       0.200       3.687    A|216:C(PRO)=A|217:O(GLU)
       3.094       3.820       0.726       0.200       3.629    A|215:CD2(LEU)=A|220:SD(MET)
       2.316       3.040       0.724       0.200       3.619    B|185:O(THR)=B|186:O(HIS)
       2.947       3.670       0.723       0.200       3.615    B|215:CB(LEU)=B|216:C(PRO)
       2.849       3.570       0.721       0.200       3.606    B|18:CA(VAL)=B|19:CD(PRO)
       2.819       3.540       0.721       0.200       3.605    B|122:CB=CE (LYS)
       2.893       3.590       0.697       0.200       3.486    A|247:CA=CD2 (LEU)
       2.905       3.590       0.685       0.200       3.426    B|31:CA=CD2 (LEU)
       3.205       3.880       0.675       0.200       3.375    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.170       3.840       0.670       0.200       3.350    B|89:CG(GLU)=B|90:CD(PRO)
       3.191       3.860       0.669       0.200       3.343    B|12:CD1(LEU)=B|19:CB(PRO)
       2.727       3.390       0.663       0.200       3.314    B|57:C=CG2 (ILE)
       2.937       3.590       0.653       0.200       3.267    A|289:CA=CD1 (LEU)
       2.617       3.270       0.653       0.200       3.266    A|217:O(GLU)=A|218:C(GLU)
       2.945       3.590       0.645       0.200       3.224    B|289:CA=CD1 (LEU)
       3.217       3.860       0.643       0.200       3.216    A|201:CG(LYS)=A|220:CE(MET)
       2.628       3.270       0.642       0.200       3.210    B|9:O(ARG)=B|10:C(PRO)
       2.630       3.270       0.640       0.200       3.198    A|91:O(SER)=A|92:C(GLY)
       2.751       3.390       0.639       0.200       3.193    B|204:C=CG2 (ILE)
       2.289       2.920       0.631       0.200       3.157    A|186:N=O (HIS)
       2.760       3.390       0.630       0.200       3.148    A|204:C=CG2 (ILE)
       2.923       3.550       0.627       0.200       3.137    B|86:N(ASP)=B|87:CA(PRO)
       3.254       3.870       0.616       0.200       3.081    B|186:CB(HIS)=B|187:CA(PRO)
       3.267       3.880       0.613       0.200       3.064    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.666       3.270       0.604       0.200       3.021    A|86:O(ASP)=A|87:C(PRO)
       2.989       3.590       0.601       0.200       3.007    B|12:CA=CD2 (LEU)
       2.439       3.040       0.601       0.200       3.004    A|86:O(ASP)=A|89:O(GLU)
       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 
            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)
             5.47                B|178:O (GLU)        
             5.36                B|207:CG1 (ILE)      
             4.95                A|7:O (THR)          
             4.79                B|207:CD1 (ILE)      
             4.76                A|183:CB (SER)       
             4.38                A|156:N (ASP)        
             4.34                B|156:N (ASP)        
             4.32                A|183:OG (SER)       
             4.32                B|178:CB (GLU)       
             4.12                B|207:O (ILE)        
             3.75                A|183:CA (SER)       
             3.74                B|178:C (GLU)        
             3.53                A|7:C (THR)          
             3.24                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
            97.56                A|35:CG (GLN)        
            97.56                B|35:CG (GLN)        
            94.77                A|154:CG2 (THR)      
            94.77                B|154:CG2 (THR)      
            90.05                B|35:OE1 (GLN)       
            90.05                A|35:OE1 (GLN)       
            88.59                B|177:NE2 (GLN)      
            88.59                A|177:NE2 (GLN)      
            88.11                A|104:CD1 (LEU)      
            88.11                B|104:CD1 (LEU)      
            87.44                A|234:CG (LYS)       
            87.44                B|234:CG (LYS)       
            87.02                B|177:OE1 (GLN)      
            87.02                A|177:OE1 (GLN)      
            86.45                A|104:CD2 (LEU)      
            86.45                B|104:CD2 (LEU)      
            85.78                B|260:CG (MET)       
            85.78                A|260:CG (MET)       
            85.68                B|154:OG1 (THR)      
            85.68                A|154:OG1 (THR)      
            85.41                B|234:CD (LYS)       
            85.41                A|234:CD (LYS)       
            85.08                A|22:CG (LYS)        
            85.08                B|22:CG (LYS)        
            83.58                B|26:OE2 (GLU)       
            83.58                A|26:OE2 (GLU)       
            78.89                B|260:CE (MET)       
            78.89                A|260:CE (MET)       
            77.50                B|26:OE1 (GLU)       
            77.50                A|26:OE1 (GLU)       
            71.32                B|35:NE2 (GLN)       
            71.32                A|35:NE2 (GLN)       
            70.31                B|178:OE2 (GLU)      
            66.37                B|178:CD (GLU)       
            65.78                A|22:CE (LYS)        
            65.78                B|22:CE (LYS)        
            63.96                B|181:OE1 (GLU)      
            63.96                A|181:OE1 (GLU)      
            61.72                B|178:OE1 (GLU)      
            60.38                A|234:CE (LYS)       
            60.38                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.816
        16.0     A|186:O(HIS)        
        15.9     A|186:C(HIS)        
        13.2     A|187:CD(PRO)       
        13.1     A|217:O(GLU)        
        12.7     A|187:N(PRO)        
        10.2     A|186:CA(HIS)       
        10.2     A|89:CG(GLU)        
        10.2     B|215:CB(LEU)       
         9.9     A|187:CA(PRO)       
         9.6     A|215:CD2(LEU)      
         9.5     B|222:O(PHE)        
         9.3     A|185:C(THR)        
         9.3     A|90:CG(PRO)        
         8.6     A|247:CD2(LEU)      
         8.4     A|86:N(ASP)         
         8.0     A|186:N(HIS)        
         8.0     A|86:CA(ASP)        
         7.9     B|187:CA(PRO)       
         7.7     A|90:O(PRO)         
         7.4     B|215:CA(LEU)       
         7.4     A|87:CB(PRO)        
         7.3     B|155:C(TRP)        
         6.9     A|216:O(PRO)        
         6.8     A|91:C(SER)         
         6.7     A|87:C(PRO)         
         6.6     B|186:CA(HIS)       
         6.6     B|185:O(THR)        
         6.5     B|243:CG1(VAL)      
         6.5     A|185:O(THR)        
         6.4     A|109:CA(LEU)       
         6.3     A|85:C(ASN)         
         6.2     B|86:CA(ASP)        
         6.2     B|184:CG(ARG)       
         6.2     B|216:CA(PRO)       
         6.1     A|91:O(SER)         
         6.1     A|93:O(LEU)         
         6.1     A|86:O(ASP)         
         6.0     A|187:C(PRO)        
         6.0     B|186:C(HIS)        
         5.9     A|90:C(PRO)         
         5.8     B|223:CB(MET)       
         5.8     B|10:C(PRO)         
         5.8     A|10:C(PRO)         
         5.7     A|87:CA(PRO)        
         5.7     B|218:O(GLU)        
         5.7     A|216:C(PRO)        
         5.7     A|58:CD2(LEU)       
         5.6     B|218:N(GLU)        
         5.6     A|9:CA(ARG)         
         5.6     B|187:N(PRO)        
         5.4     B|86:N(ASP)         
         5.3     A|10:CA(PRO)        
         5.3     B|122:N(LYS)        
         5.2     B|222:C(PHE)        
         5.2     B|219:O(THR)        
         5.2     A|218:C(GLU)        
         5.1     A|94:CB(GLU)        
         5.1     B|104:CD1(LEU)      
         5.1     B|90:CD(PRO)        
         5.1     B|10:CA(PRO)        
         5.1     B|9:O(ARG)          
         5.1     B|186:O(HIS)        
         5.1     B|247:CD1(LEU)      
         5.0     B|219:CB(THR)       
         5.0     A|188:N(VAL)        
         5.0     B|122:CB(LYS)       
         4.9     B|87:CA(PRO)        
         4.9     B|9:CA(ARG)         
         4.9     B|109:CA(LEU)       
         4.8     B|218:CA(GLU)       
         4.8     A|219:N(THR)        
         4.8     B|89:CA(GLU)        
         4.7     B|204:C(ILE)        
         4.7     A|247:CA(LEU)       
         4.7     A|84:C(VAL)         
         4.6     B|12:CA(LEU)        
         4.6     B|9:C(ARG)          
         4.6     B|184:NH1(ARG)      
         4.6     A|90:CD(PRO)        
         4.6     A|11:CA(PRO)        
         4.5     B|122:CA(LYS)       
         4.5     B|155:CA(TRP)       
         4.5     A|220:SD(MET)       
         4.4     B|57:CG2(ILE)       
         4.4     B|86:C(ASP)         
         4.4     B|85:CA(ASN)        
         4.3     B|218:C(GLU)        
         4.3     A|11:C(PRO)         
         4.3     B|90:CA(PRO)        
         4.3     A|204:C(ILE)        
         4.3     A|111:CA(LEU)       
         4.3     B|222:CA(PHE)       
         4.2     B|156:CA(ASP)       
         4.2     A|46:CA(TYR)        
         4.2     B|46:CA(TYR)        
         4.2     A|215:CA(LEU)       
         4.2     B|90:C(PRO)         
         4.2     B|186:N(HIS)        
         4.2     B|18:CA(VAL)        
         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)
