 
 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       0.545      2806.49       0.595
     ANGL bond angles (degs)        6406       2.000        1.30       0.815      8515.02       1.329
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3174.35       3.026
     TRIG.onal planes (angs)         110       2.000      0.0098       0.492        53.25       0.484
     PLAN general plane (angs)       666       5.000      0.0173       0.867      2503.06       3.758
     BCORrelations (angs*2)         4718      20.000       1.575       0.269      6814.37       1.444
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5131       4.000                             33572.63
     CHIRAL (gelly semiharmon)       584       5.000                                18.52
     SIM similarity restraint for NCS and/or TARGET                               6422.73
     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:         6 bond angles.  Worst is     6.1 sigs    94.47 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.1 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     5.2 sigs     2.80 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0107         1.305  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.673       1.495      -0.178       0.050      -3.551    B|90:CB=CG (PRO)
       1.637       1.506      -0.131       0.039      -3.367    A|187:CB=CG (PRO)
       1.591       1.524      -0.067       0.020      -3.353    A|187:CA=C (PRO)
       1.406       1.336      -0.070       0.023      -3.039    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.466     111.000      16.534       2.700       6.124    A|186:N=CA=C (HIS)
      95.755     111.000      15.245       2.700       5.646    B|218:N=CA=C (GLU)
     135.152     121.700     -13.452       2.500      -5.381    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.077     111.000      13.923       2.700       5.157    B|222:N=CA=C (PHE)
     139.183     127.000     -12.183       2.400      -5.076    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     134.285     121.700     -12.585       2.500      -5.034    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.126     111.000      12.874       2.700       4.768    A|86:N=CA=C (ASP)
     124.390     112.100     -12.290       2.600      -4.727    A|87:N=CA=C (PRO)
     130.074     117.100     -12.974       2.800      -4.634    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.889     121.700     -11.189       2.500      -4.476    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     132.876     121.700     -11.176       2.500      -4.470    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     112.725     121.100       8.375       1.900       4.408    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.588     111.000      11.412       2.700       4.227    B|155:N=CA=C (TRP)
     111.327     120.600       9.273       2.200       4.215    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     128.452     117.100     -11.352       2.800      -4.054    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     125.328     119.300      -6.028       1.500      -4.018    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     121.821     111.000     -10.821       2.700      -4.008    B|122:N=CA=C (LYS)
     124.512     115.300      -9.212       2.300      -4.005    B|215:CA=CB=CG (LEU)
     117.708     110.600      -7.108       1.800      -3.949    A|9:N=CA=CB (ARG)
     122.320     110.500     -11.820       3.000      -3.940    B|104:CD1=CG=CD2 (LEU)
     121.390     111.000     -10.390       2.700      -3.848    B|86:N=CA=C (ASP)
     131.199     121.700      -9.499       2.500      -3.800    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.051     121.700      -9.351       2.500      -3.740    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     102.486     112.100       9.614       2.600       3.698    A|216:N=CA=C (PRO)
     127.345     117.100     -10.245       2.800      -3.659    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     130.696     121.700      -8.996       2.500      -3.599    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.553     121.700      -8.853       2.500      -3.541    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
      99.575     103.800       4.225       1.200       3.521    A|187:CG=CD=N (PRO)
     130.475     121.700      -8.775       2.500      -3.510    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     117.337     110.400      -6.937       2.000      -3.468    B|217:CB=CA=C (GLU)
     126.764     117.100      -9.664       2.800      -3.451    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     130.303     121.700      -8.603       2.500      -3.441    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     103.524     110.400       6.876       2.000       3.438    B|20:N=CA=CB (LEU)
     130.236     121.700      -8.536       2.500      -3.415    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     117.101     110.400      -6.701       2.000      -3.350    B|89:CB=CA=C (GLU)
     119.963     111.000      -8.963       2.700      -3.319    A|147:N=CA=C (LYS)
     119.888     111.000      -8.888       2.700      -3.292    B|147:N=CA=C (LYS)
     129.903     121.700      -8.203       2.500      -3.281    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     116.283     110.200      -6.083       1.900      -3.201    B|215:CB=CA=C (LEU)
     113.380     120.100       6.720       2.100       3.200    B|9:CA=C=O (ARG)
     119.588     111.000      -8.588       2.700      -3.181    B|239:N=CA=C (ASN)
     119.531     111.000      -8.531       2.700      -3.159    B|186:N=CA=C (HIS)
     119.508     111.000      -8.508       2.700      -3.151    A|239:N=CA=C (ASN)
     119.225     111.000      -8.225       2.700      -3.046    A|58:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.578      90.000      87.422      20.000       4.371    B|81:CA=CB=CG=CD1 (PHE)
       8.674      90.000      81.326      20.000       4.066    A|81:CA=CB=CG=CD1 (PHE)
       9.417      90.000      80.583      20.000       4.029    B|53:CA=CB=CG=CD1 (TRP)
      10.106      90.000      79.894      20.000       3.995    A|53:CA=CB=CG=CD1 (TRP)
    -120.931    -180.000     -59.069      15.000      -3.938    B|184:CB=CG=CD=NE (ARG)
     121.218     180.000      58.782      15.000       3.919    A|204:CA=CB=CG1=CD1 (ILE)
      12.947      90.000      77.053      20.000       3.853    A|139:CA=CB=CG=CD1 (TYR)
      13.472      90.000      76.528      20.000       3.826    B|139:CA=CB=CG=CD1 (TYR)
    -122.923    -180.000     -57.077      15.000      -3.805    B|287:N=CA=CB=SG (CYS)
     123.560     180.000      56.440      15.000       3.763    B|217:N=CA=CB=CG (GLU)
     123.648     180.000      56.352      15.000       3.757    B|220:CA=CB=CG=SD (MET)
     116.273      60.000     -56.273      15.000      -3.752    B|289:CA=CB=CG=CD2 (LEU)
     116.218      60.000     -56.218      15.000      -3.748    A|289:CA=CB=CG=CD2 (LEU)
    -124.531    -180.000     -55.469      15.000      -3.698    A|287:N=CA=CB=SG (CYS)
     115.278      60.000     -55.278      15.000      -3.685    A|89:CA=CB=CG=CD (GLU)
    -114.957     -60.000      54.957      15.000       3.664    A|220:N=CA=CB=CG (MET)
    -125.126    -180.000     -54.874      15.000      -3.658    B|22:CG=CD=CE=NZ (LYS)
    -126.054    -180.000     -53.946      15.000      -3.596    A|106:CA=CB=CG=CD (LYS)
    -126.290    -180.000     -53.710      15.000      -3.581    A|289:N=CA=CB=CG (LEU)
    -126.312    -180.000     -53.688      15.000      -3.579    A|60:N=CA=CB=CG (MET)
     126.586     180.000      53.414      15.000       3.561    B|217:CA=CB=CG=CD (GLU)
       6.621      60.000      53.379      15.000       3.559    B|215:N=CA=CB=CG (LEU)
    -113.290     -60.000      53.290      15.000       3.553    A|93:CA=CB=CG=CD2 (LEU)
     113.248      60.000     -53.248      15.000      -3.550    A|234:CG=CD=CE=NZ (LYS)
    -126.921    -180.000     -53.079      15.000      -3.539    B|289:N=CA=CB=CG (LEU)
    -127.098    -180.000     -52.902      15.000      -3.527    B|60:N=CA=CB=CG (MET)
    -127.426    -180.000     -52.574      15.000      -3.505    B|242:N=CA=CB=CG2 (THR)
     127.522     180.000      52.478      15.000       3.499    B|104:CA=CB=CG=CD2 (LEU)
     112.331      60.000     -52.331      15.000      -3.489    B|154:N=CA=CB=CG2 (THR)
     128.074     180.000      51.926      15.000       3.462    A|111:CA=CB=CG=CD2 (LEU)
     128.277     180.000      51.723      15.000       3.448    A|122:CA=CB=CG=CD (LYS)
    -111.402     -60.000      51.402      15.000       3.427    A|206:CB=CG=CD=CE (LYS)
     128.948     180.000      51.052      15.000       3.403    B|111:CA=CB=CG=CD2 (LEU)
    -111.039     -60.000      51.039      15.000       3.403    B|206:CB=CG=CD=CE (LYS)
    -110.507     -60.000      50.507      15.000       3.367    A|230:N=CA=CB=CG (LYS)
    -157.241     -90.000      67.241      20.000       3.362    A|186:CA=CB=CG=ND1 (HIS)
    -130.089    -180.000     -49.911      15.000      -3.327    A|186:N=CA=CB=CG (HIS)
     130.488     180.000      49.512      15.000       3.301    A|16:CG=CD=CE=NZ (LYS)
    -109.178     -60.000      49.178      15.000       3.279    A|181:N=CA=CB=CG (GLU)
     130.894     180.000      49.106      15.000       3.274    B|57:N=CA=CB=CG2 (ILE)
    -108.971     -60.000      48.971      15.000       3.265    B|181:N=CA=CB=CG (GLU)
    -131.042    -180.000     -48.958      15.000      -3.264    A|275:CA=CB=CG=CD (ARG)
    -131.067    -180.000     -48.933      15.000      -3.262    B|275:CA=CB=CG=CD (ARG)
    -108.502     -60.000      48.502      15.000       3.233    A|184:CB=CG=CD=NE (ARG)
    -131.964    -180.000     -48.036      15.000      -3.202    B|208:N=CA=CB=CG (LEU)
      12.161      60.000      47.839      15.000       3.189    B|12:CA=CB=CG=CD2 (LEU)
    -133.028    -180.000     -46.972      15.000      -3.131    A|12:N=CA=CB=CG (LEU)
     133.172     180.000      46.828      15.000       3.122    A|94:CA=CB=CG=CD (GLU)
    -133.944    -180.000     -46.056      15.000      -3.070    A|182:CA=CB=CG=CD2 (LEU)
    -105.888     -60.000      45.888      15.000       3.059    B|31:N=CA=CB=CG (LEU)
    -134.230    -180.000     -45.770      15.000      -3.051    A|184:N=CA=CB=CG (ARG)
    -134.416    -180.000     -45.584      15.000      -3.039    B|182:CA=CB=CG=CD2 (LEU)
    -134.459    -180.000     -45.541      15.000      -3.036    B|260:N=CA=CB=CG (MET)
    -105.466     -60.000      45.466      15.000       3.031    A|209:N=CA=CB=CG (GLU)
    -105.069     -60.000      45.069      15.000       3.005    B|181:CA=CB=CG=CD (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.103       0.020       5.141    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.418    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
       0.063       0.020       3.137    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.802       3.840       1.038       0.200       5.191    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.896       3.860       0.964       0.200       4.821    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.925       3.880       0.955       0.200       4.773    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.317       3.270       0.953       0.200       4.765    A|185:C(THR)=A|186:O(HIS)
       2.655       3.520       0.865       0.200       4.326    B|184:CG=NH1 (ARG)
       3.013       3.870       0.857       0.200       4.287    B|215:CB(LEU)=B|216:CA(PRO)
       2.583       3.440       0.857       0.200       4.285    B|222:O(PHE)=B|223:CB(MET)
       2.199       3.040       0.841       0.200       4.206    A|216:O(PRO)=A|217:O(GLU)
       3.021       3.860       0.839       0.200       4.196    A|215:CD2(LEU)=A|220:CG(MET)
       2.357       3.190       0.833       0.200       4.166    A|186:O(HIS)=A|187:CD(PRO)
       2.699       3.470       0.771       0.200       3.856    B|218:O(GLU)=B|219:CB(THR)
       2.823       3.590       0.767       0.200       3.835    A|111:CA=CD1 (LEU)
       2.829       3.590       0.761       0.200       3.804    B|111:CA=CD1 (LEU)
       2.694       3.440       0.746       0.200       3.731    A|93:O(LEU)=A|94:CB(GLU)
       3.074       3.820       0.746       0.200       3.728    A|215:CD2(LEU)=A|220:SD(MET)
       2.536       3.270       0.734       0.200       3.669    A|216:C(PRO)=A|217:O(GLU)
       2.310       3.040       0.730       0.200       3.650    B|185:O(THR)=B|186:O(HIS)
       2.312       3.040       0.728       0.200       3.640    B|219:O(THR)=B|222:O(PHE)
       2.822       3.540       0.718       0.200       3.592    B|122:CB=CE (LYS)
       2.752       3.460       0.708       0.200       3.542    B|185:O=CG2 (THR)
       2.566       3.270       0.704       0.200       3.521    A|90:O(PRO)=A|91:C(SER)
       2.873       3.570       0.697       0.200       3.483    B|18:CA(VAL)=B|19:CD(PRO)
       2.976       3.670       0.694       0.200       3.471    B|215:CB(LEU)=B|216:C(PRO)
       2.900       3.590       0.690       0.200       3.450    A|247:CA=CD2 (LEU)
       2.902       3.590       0.688       0.200       3.442    B|31:CA=CD2 (LEU)
       3.181       3.860       0.679       0.200       3.393    B|12:CD1(LEU)=B|19:CB(PRO)
       2.728       3.390       0.662       0.200       3.310    B|57:C=CG2 (ILE)
       2.609       3.270       0.661       0.200       3.306    B|9:O(ARG)=B|10:C(PRO)
       2.613       3.270       0.657       0.200       3.283    A|217:O(GLU)=A|218:C(GLU)
       3.231       3.880       0.649       0.200       3.244    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.942       3.590       0.648       0.200       3.242    A|289:CA=CD1 (LEU)
       2.622       3.270       0.648       0.200       3.240    A|91:O(SER)=A|92:C(GLY)
       2.945       3.590       0.645       0.200       3.224    B|289:CA=CD1 (LEU)
       2.905       3.550       0.645       0.200       3.224    B|86:N(ASP)=B|87:CA(PRO)
       3.196       3.840       0.644       0.200       3.222    B|89:CG(GLU)=B|90:CD(PRO)
       2.754       3.390       0.636       0.200       3.179    B|204:C=CG2 (ILE)
       2.763       3.390       0.627       0.200       3.136    A|204:C=CG2 (ILE)
       3.240       3.860       0.620       0.200       3.098    A|201:CG(LYS)=A|220:CE(MET)
       2.304       2.920       0.616       0.200       3.078    A|186:N=O (HIS)
       2.980       3.590       0.610       0.200       3.048    B|104:CA=CD1 (LEU)
       2.216       2.820       0.604       0.200       3.021    A|217:O(GLU)=A|219:N(THR)
       2.438       3.040       0.602       0.200       3.009    A|86:O(ASP)=A|89:O(GLU)
       2.969       3.570       0.601       0.200       3.005    B|109:CA(LEU)=B|110:CD(PRO)
       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 
            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)
             5.59                B|207:CG1 (ILE)      
             5.53                B|178:O (GLU)        
             4.94                A|7:O (THR)          
             4.79                B|207:CD1 (ILE)      
             4.72                A|183:CB (SER)       
             4.36                A|183:OG (SER)       
             4.33                A|156:N (ASP)        
             4.32                B|178:CB (GLU)       
             4.31                B|156:N (ASP)        
             3.77                B|207:O (ILE)        
             3.76                B|178:C (GLU)        
             3.59                A|7:C (THR)          
             3.56                A|183:CA (SER)       
             3.36                B|207:CB (ILE)       
             3.11                A|7:CB (THR)         
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            97.46                B|35:CG (GLN)        
            97.46                A|35:CG (GLN)        
            94.81                B|154:CG2 (THR)      
            94.81                A|154:CG2 (THR)      
            90.09                A|35:OE1 (GLN)       
            90.09                B|35:OE1 (GLN)       
            88.41                A|177:NE2 (GLN)      
            88.41                B|177:NE2 (GLN)      
            88.20                B|104:CD1 (LEU)      
            88.20                A|104:CD1 (LEU)      
            86.86                B|177:OE1 (GLN)      
            86.86                A|177:OE1 (GLN)      
            86.45                A|104:CD2 (LEU)      
            86.45                B|104:CD2 (LEU)      
            86.36                A|234:CG (LYS)       
            86.36                B|234:CG (LYS)       
            86.01                B|234:CD (LYS)       
            86.01                A|234:CD (LYS)       
            85.74                A|154:OG1 (THR)      
            85.74                B|154:OG1 (THR)      
            85.67                A|260:CG (MET)       
            85.67                B|260:CG (MET)       
            84.53                B|22:CG (LYS)        
            84.53                A|22:CG (LYS)        
            83.53                B|26:OE2 (GLU)       
            83.53                A|26:OE2 (GLU)       
            79.19                B|260:CE (MET)       
            79.19                A|260:CE (MET)       
            77.25                B|26:OE1 (GLU)       
            77.25                A|26:OE1 (GLU)       
            71.50                B|35:NE2 (GLN)       
            71.50                A|35:NE2 (GLN)       
            70.07                B|178:OE2 (GLU)      
            65.78                B|178:CD (GLU)       
            63.22                B|22:CE (LYS)        
            63.22                A|22:CE (LYS)        
            63.10                A|22:CD (LYS)        
            63.10                B|22:CD (LYS)        
            61.24                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.856
        15.7     A|186:O(HIS)        
        15.5     A|186:C(HIS)        
        13.3     A|187:CD(PRO)       
        13.0     A|217:O(GLU)        
        12.6     A|187:N(PRO)        
        10.3     A|186:CA(HIS)       
         9.9     B|215:CB(LEU)       
         9.7     A|187:CA(PRO)       
         9.6     A|215:CD2(LEU)      
         9.4     A|89:CG(GLU)        
         9.1     A|185:C(THR)        
         9.0     B|222:O(PHE)        
         8.7     A|90:CG(PRO)        
         8.3     A|247:CD2(LEU)      
         8.0     A|86:N(ASP)         
         7.9     A|86:CA(ASP)        
         7.7     A|186:N(HIS)        
         7.7     B|187:CA(PRO)       
         7.3     B|155:C(TRP)        
         7.1     B|215:CA(LEU)       
         6.9     A|87:CB(PRO)        
         6.8     A|216:O(PRO)        
         6.8     A|90:O(PRO)         
         6.7     B|186:CA(HIS)       
         6.6     A|187:C(PRO)        
         6.6     A|185:O(THR)        
         6.6     A|91:C(SER)         
         6.3     B|243:CG1(VAL)      
         6.3     B|185:O(THR)        
         6.3     A|85:C(ASN)         
         6.3     A|109:CA(LEU)       
         6.2     B|184:CG(ARG)       
         6.1     A|86:O(ASP)         
         6.1     B|187:N(PRO)        
         6.0     A|93:O(LEU)         
         6.0     B|186:C(HIS)        
         6.0     A|91:O(SER)         
         6.0     B|10:C(PRO)         
         6.0     B|216:CA(PRO)       
         5.9     A|87:C(PRO)         
         5.9     A|87:CA(PRO)        
         5.8     A|10:C(PRO)         
         5.8     A|90:C(PRO)         
         5.7     B|223:CB(MET)       
         5.7     B|86:CA(ASP)        
         5.7     A|58:CD2(LEU)       
         5.6     A|10:CA(PRO)        
         5.6     A|9:CA(ARG)         
         5.4     B|9:O(ARG)          
         5.4     A|216:C(PRO)        
         5.4     B|10:CA(PRO)        
         5.4     B|218:N(GLU)        
         5.3     B|186:O(HIS)        
         5.3     B|86:N(ASP)         
         5.3     B|218:O(GLU)        
         5.2     B|9:CA(ARG)         
         5.2     A|218:C(GLU)        
         5.1     B|87:CA(PRO)        
         5.1     B|9:C(ARG)          
         5.1     A|94:CB(GLU)        
         5.1     B|104:CD1(LEU)      
         5.0     B|122:N(LYS)        
         5.0     B|219:O(THR)        
         5.0     B|222:C(PHE)        
         5.0     B|89:CA(GLU)        
         5.0     B|122:CB(LYS)       
         4.9     A|11:CA(PRO)        
         4.9     B|109:CA(LEU)       
         4.9     A|188:N(VAL)        
         4.8     A|84:C(VAL)         
         4.8     A|219:N(THR)        
         4.8     B|247:CD1(LEU)      
         4.8     A|247:CA(LEU)       
         4.7     B|219:CB(THR)       
         4.7     B|218:CA(GLU)       
         4.7     B|90:C(PRO)         
         4.7     B|12:CA(LEU)        
         4.6     A|11:C(PRO)         
         4.6     A|220:SD(MET)       
         4.6     B|90:CD(PRO)        
         4.6     B|90:CA(PRO)        
         4.5     B|184:NH1(ARG)      
         4.5     B|204:C(ILE)        
         4.5     B|155:CA(TRP)       
         4.4     B|215:C(LEU)        
         4.3     B|86:C(ASP)         
         4.3     B|57:CG2(ILE)       
         4.3     B|85:CA(ASN)        
         4.3     A|92:C(GLY)         
         4.3     B|156:CA(ASP)       
         4.3     B|122:CA(LYS)       
         4.3     A|111:CA(LEU)       
         4.3     A|215:CA(LEU)       
         4.3     B|186:N(HIS)        
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|111:CA(LEU)       
         4.2     A|90:CD(PRO)        
         4.1     B|187:CD(PRO)       
         4.1     B|222:CA(PHE)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
