 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.530      2653.75       0.562
     ANGL bond angles (degs)        6406       2.000        1.27       0.791      8008.96       1.250
     TORS split-harmonic tors       1049       0.000       23.26       1.486         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.26                  3181.09       3.032
     TRIG.onal planes (angs)         110       2.000      0.0086       0.430        40.63       0.369
     PLAN general plane (angs)       666       5.000      0.0160       0.802      2141.99       3.216
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6765.85       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5107       4.000                             31590.57
     CHIRAL (gelly semiharmon)       584       5.000                                 8.42
     SIM similarity restraint for NCS and/or TARGET                              11070.40
     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                           3.00 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.5 sigs   135.36 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.265  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.667       1.506      -0.161       0.039      -4.121    A|187:CB=CG (PRO)
       1.405       1.336      -0.069       0.023      -3.020    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.360     121.700     -13.660       2.500      -5.464    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.476     121.700     -11.776       2.500      -4.710    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.329     111.000      12.671       2.700       4.693    A|186:N=CA=C (HIS)
      98.366     111.000      12.634       2.700       4.679    B|222:N=CA=C (PHE)
      98.846     111.000      12.154       2.700       4.502    A|86:N=CA=C (ASP)
      99.124     111.000      11.876       2.700       4.399    B|218:N=CA=C (GLU)
     136.748     127.000      -9.748       2.400      -4.062    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     128.254     117.100     -11.154       2.800      -3.984    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.286     115.300      -8.986       2.300      -3.907    B|215:CA=CB=CG (LEU)
     122.146     111.600     -10.546       2.700      -3.906    B|185:CB=CA=C (THR)
     103.014     110.200       7.186       1.900       3.782    A|247:CB=CA=C (LEU)
     131.097     121.700      -9.397       2.500      -3.759    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.982     121.700      -9.282       2.500      -3.713    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.235     111.000       9.765       2.700       3.617    B|155:N=CA=C (TRP)
     121.314     110.500     -10.814       3.000      -3.605    B|104:CD1=CG=CD2 (LEU)
     130.651     121.700      -8.951       2.500      -3.580    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.645     121.700      -8.945       2.500      -3.578    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     114.316     121.100       6.784       1.900       3.570    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.609     111.000      -9.609       2.700      -3.559    B|186:N=CA=C (HIS)
     101.437     111.000       9.563       2.700       3.542    A|93:N=CA=C (LEU)
     130.493     121.700      -8.793       2.500      -3.517    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.257     121.700      -8.557       2.500      -3.423    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.181     111.000      -9.181       2.700      -3.400    B|239:N=CA=C (ASN)
     120.159     111.000      -9.159       2.700      -3.392    A|239:N=CA=C (ASN)
     120.120     111.000      -9.120       2.700      -3.378    A|147:N=CA=C (LYS)
     120.106     111.000      -9.106       2.700      -3.373    B|86:N=CA=C (ASP)
     113.345     120.600       7.255       2.200       3.298    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.503     110.600      -5.903       1.800      -3.279    A|9:N=CA=CB (ARG)
     118.558     111.700      -6.858       2.100      -3.266    A|87:CB=CA=C (PRO)
     120.551     113.400      -7.151       2.200      -3.250    B|178:CA=CB=CG (GLU)
     119.760     111.000      -8.760       2.700      -3.244    B|122:N=CA=C (LYS)
     129.724     121.700      -8.024       2.500      -3.210    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.306     110.600      -5.706       1.800      -3.170    B|89:N=CA=CB (GLU)
     120.319     112.100      -8.219       2.600      -3.161    A|87:N=CA=C (PRO)
     116.301     110.300      -6.001       1.900      -3.159    A|154:N=CA=CB (THR)
     125.915     117.100      -8.815       2.800      -3.148    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     104.111     110.400       6.289       2.000       3.145    B|178:CB=CA=C (GLU)
     102.557     111.000       8.443       2.700       3.127    B|223:N=CA=C (MET)
     134.481     127.000      -7.481       2.400      -3.117    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     122.387     115.300      -7.087       2.300      -3.081    B|247:CA=CB=CG (LEU)
     120.742     113.100      -7.642       2.500      -3.057    B|88:N=CA=C (GLY)
     104.174     112.100       7.926       2.600       3.049    A|216:N=CA=C (PRO)
     102.772     111.000       8.228       2.700       3.047    B|46:N=CA=C (TYR)
     129.268     121.700      -7.568       2.500      -3.027    A|117:C(THR)=A|118:N(LEU)=A|118:CA(LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.801      90.000      87.199      20.000       4.360    B|81:CA=CB=CG=CD1 (PHE)
       7.708      90.000      82.292      20.000       4.115    B|53:CA=CB=CG=CD1 (TRP)
       8.676      90.000      81.324      20.000       4.066    A|81:CA=CB=CG=CD1 (PHE)
       8.722      90.000      81.278      20.000       4.064    A|53:CA=CB=CG=CD1 (TRP)
     119.950      60.000     -59.950      15.000      -3.997    B|220:CA=CB=CG=SD (MET)
    -120.257    -180.000     -59.743      15.000      -3.983    B|60:N=CA=CB=CG (MET)
    -119.682     -60.000      59.682      15.000       3.979    A|60:N=CA=CB=CG (MET)
    -120.911    -180.000     -59.089      15.000      -3.939    A|220:N=CA=CB=CG (MET)
     118.620      60.000     -58.620      15.000      -3.908    A|122:CA=CB=CG=CD (LYS)
      12.440      90.000      77.560      20.000       3.878    A|139:CA=CB=CG=CD1 (TYR)
    -122.050    -180.000     -57.950      15.000      -3.863    B|58:N=CA=CB=CG (LEU)
      13.009      90.000      76.991      20.000       3.850    B|139:CA=CB=CG=CD1 (TYR)
    -117.639     -60.000      57.639      15.000       3.843    B|31:N=CA=CB=CG (LEU)
    -117.525     -60.000      57.525      15.000       3.835    B|208:N=CA=CB=CG (LEU)
    -122.563    -180.000     -57.437      15.000      -3.829    B|20:N=CA=CB=CG (LEU)
     117.292      60.000     -57.292      15.000      -3.819    B|289:CA=CB=CG=CD2 (LEU)
     117.198      60.000     -57.198      15.000      -3.813    A|289:CA=CB=CG=CD2 (LEU)
    -122.980    -180.000     -57.020      15.000      -3.801    B|247:CA=CB=CG=CD2 (LEU)
    -123.771    -180.000     -56.229      15.000      -3.749    B|287:N=CA=CB=SG (CYS)
     124.383     180.000      55.617      15.000       3.708    B|104:CA=CB=CG=CD2 (LEU)
     124.517     180.000      55.483      15.000       3.699    A|94:CA=CB=CG=CD (GLU)
    -124.706    -180.000     -55.294      15.000      -3.686    A|287:N=CA=CB=SG (CYS)
    -115.218     -60.000      55.218      15.000       3.681    A|93:CA=CB=CG=CD2 (LEU)
    -125.276    -180.000     -54.724      15.000      -3.648    A|31:N=CA=CB=CG (LEU)
    -126.567    -180.000     -53.433      15.000      -3.562    B|242:N=CA=CB=CG2 (THR)
    -127.290    -180.000     -52.710      15.000      -3.514    A|106:CA=CB=CG=CD (LYS)
       7.584      60.000      52.416      15.000       3.494    B|215:N=CA=CB=CG (LEU)
    -127.793    -180.000     -52.207      15.000      -3.480    B|22:CG=CD=CE=NZ (LYS)
     127.833     180.000      52.167      15.000       3.478    A|16:CG=CD=CE=NZ (LYS)
    -128.110    -180.000     -51.890      15.000      -3.459    A|275:CA=CB=CG=CD (ARG)
    -128.267    -180.000     -51.733      15.000      -3.449    B|275:CA=CB=CG=CD (ARG)
    -128.411    -180.000     -51.589      15.000      -3.439    A|58:N=CA=CB=CG (LEU)
     111.040      60.000     -51.040      15.000      -3.403    B|154:N=CA=CB=CG2 (THR)
     129.143     180.000      50.857      15.000       3.390    A|204:CA=CB=CG1=CD1 (ILE)
    -110.699     -60.000      50.699      15.000       3.380    A|206:CB=CG=CD=CE (LYS)
     129.368     180.000      50.632      15.000       3.375    A|111:CA=CB=CG=CD2 (LEU)
    -110.493     -60.000      50.493      15.000       3.366    B|206:CB=CG=CD=CE (LYS)
    -129.717    -180.000     -50.283      15.000      -3.352    A|289:N=CA=CB=CG (LEU)
    -129.735    -180.000     -50.265      15.000      -3.351    A|122:N=CA=CB=CG (LYS)
     129.843     180.000      50.157      15.000       3.344    B|111:CA=CB=CG=CD2 (LEU)
    -129.935    -180.000     -50.065      15.000      -3.338    B|289:N=CA=CB=CG (LEU)
    -130.203    -180.000     -49.797      15.000      -3.320    B|9:N=CA=CB=CG (ARG)
     130.225     180.000      49.775      15.000       3.318    A|22:CB=CG=CD=CE (LYS)
     131.975     180.000      48.025      15.000       3.202    B|204:CA=CB=CG1=CD1 (ILE)
     132.058     180.000      47.942      15.000       3.196    B|223:CB=CG=SD=CE (MET)
    -132.174    -180.000     -47.826      15.000      -3.188    A|12:N=CA=CB=CG (LEU)
     107.776      60.000     -47.776      15.000      -3.185    A|201:CG=CD=CE=NZ (LYS)
    -132.486    -180.000     -47.514      15.000      -3.168    A|186:N=CA=CB=CG (HIS)
     107.447      60.000     -47.447      15.000      -3.163    B|201:CG=CD=CE=NZ (LYS)
    -132.716    -180.000     -47.284      15.000      -3.152    B|260:N=CA=CB=CG (MET)
     106.803      60.000     -46.803      15.000      -3.120    B|217:CA=CB=CG=CD (GLU)
    -134.077    -180.000     -45.923      15.000      -3.062    A|230:N=CA=CB=CG (LYS)
    -105.567     -60.000      45.567      15.000       3.038    A|209:N=CA=CB=CG (GLU)
    -105.406     -60.000      45.406      15.000       3.027    A|184:CB=CG=CD=NE (ARG)
    -134.610    -180.000     -45.390      15.000      -3.026    A|7:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.083       0.020       4.168    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.406       3.270       0.864       0.200       4.318    A|185:C(THR)=A|186:O(HIS)
       3.071       3.870       0.799       0.200       3.997    B|215:CB(LEU)=B|216:CA(PRO)
       2.441       3.190       0.749       0.200       3.746    A|186:O(HIS)=A|187:CD(PRO)
       2.781       3.520       0.739       0.200       3.696    B|184:CG=NH1 (ARG)
       2.863       3.590       0.727       0.200       3.635    A|111:CA=CD1 (LEU)
       2.869       3.590       0.721       0.200       3.604    B|111:CA=CD1 (LEU)
       2.720       3.440       0.720       0.200       3.599    B|222:O(PHE)=B|223:CB(MET)
       2.575       3.270       0.695       0.200       3.474    A|86:O(ASP)=A|87:C(PRO)
       2.748       3.440       0.692       0.200       3.461    A|93:O(LEU)=A|94:CB(GLU)
       3.170       3.860       0.690       0.200       3.449    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.874       3.540       0.666       0.200       3.331    B|122:CB=CE (LYS)
       3.194       3.860       0.666       0.200       3.328    A|215:CD2(LEU)=A|220:CG(MET)
       2.804       3.470       0.666       0.200       3.328    B|218:O(GLU)=B|219:CB(THR)
       2.614       3.270       0.656       0.200       3.278    A|216:C(PRO)=A|217:O(GLU)
       3.229       3.880       0.651       0.200       3.256    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.901       3.550       0.649       0.200       3.245    B|86:N(ASP)=B|87:CA(PRO)
       2.949       3.590       0.641       0.200       3.203    B|31:CA=CD2 (LEU)
       2.950       3.590       0.640       0.200       3.202    A|289:CA=CD1 (LEU)
       2.955       3.590       0.635       0.200       3.174    B|289:CA=CD1 (LEU)
       2.972       3.590       0.618       0.200       3.091    B|104:CA=CD1 (LEU)
       2.433       3.040       0.607       0.200       3.033    A|185:O(THR)=A|186:O(HIS)
       2.965       3.570       0.605       0.200       3.027    B|18:CA(VAL)=B|19:CD(PRO)
       2.965       3.570       0.605       0.200       3.025    A|86:CA(ASP)=A|87:CD(PRO)
       3.217       3.820       0.603       0.200       3.014    A|215:CD2(LEU)=A|220:SD(MET)
 

  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)
             4.65                A|7:C (THR)          
             4.58                A|156:N (ASP)        
             4.53                A|21:O (ILE)         
             4.50                B|156:N (ASP)        
             4.26                A|28:CG (LEU)        
             4.19                B|28:CG (LEU)        
             4.09                A|204:CD1 (ILE)      
             4.08                B|204:CD1 (ILE)      
             3.42                A|7:O (THR)          
             3.35                B|10:CG (PRO)        
             3.26                A|247:CB (LEU)       
             3.22                A|10:CG (PRO)        
             3.20                B|247:CB (LEU)       
             3.14                A|21:CG2 (ILE)       
             3.01                A|10:CD (PRO)        
 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
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.09                B|35:CG (GLN)        
            96.09                A|35:CG (GLN)        
            96.02                A|28:CD1 (LEU)       
            96.02                B|28:CD1 (LEU)       
            94.01                A|154:CG2 (THR)      
            94.01                B|154:CG2 (THR)      
            92.84                B|31:CD2 (LEU)       
            92.84                A|31:CD2 (LEU)       
            89.91                A|260:CG (MET)       
            89.91                B|260:CG (MET)       
            88.80                A|104:CD1 (LEU)      
            88.80                B|104:CD1 (LEU)      
            87.72                B|177:OE1 (GLN)      
            87.72                A|177:OE1 (GLN)      
            87.00                A|260:CE (MET)       
            87.00                B|260:CE (MET)       
            86.15                A|230:CE (LYS)       
            86.15                B|230:CE (LYS)       
            86.03                B|22:CG (LYS)        
            86.03                A|22:CG (LYS)        
            85.83                A|104:CD2 (LEU)      
            85.83                B|104:CD2 (LEU)      
            85.80                A|177:NE2 (GLN)      
            85.80                B|177:NE2 (GLN)      
            85.16                B|247:CD2 (LEU)      
            85.16                A|247:CD2 (LEU)      
            84.63                A|234:CD (LYS)       
            84.63                B|234:CD (LYS)       
            84.10                A|154:OG1 (THR)      
            84.10                B|154:OG1 (THR)      
            83.80                A|234:CG (LYS)       
            83.80                B|234:CG (LYS)       
            83.06                A|26:OE2 (GLU)       
            83.06                B|26:OE2 (GLU)       
            82.51                B|230:CD (LYS)       
            82.51                A|230:CD (LYS)       
            82.46                A|116:OE1 (GLN)      
            82.46                B|116:OE1 (GLN)      
            82.15                A|35:OE1 (GLN)       
            82.15                B|35:OE1 (GLN)       
            81.72                B|31:CD1 (LEU)       
            81.72                A|31:CD1 (LEU)       
            81.52                B|28:CD2 (LEU)       
            81.52                A|28:CD2 (LEU)       
            79.43                A|26:OE1 (GLU)       
            79.43                B|26:OE1 (GLU)       
            78.62                A|116:NE2 (GLN)      
            78.62                B|116:NE2 (GLN)      
            77.99                B|120:OD2 (ASP)      
            77.99                A|120:OD2 (ASP)      
            77.27                A|9:CG (ARG)         
            77.27                B|9:CG (ARG)         
            76.59                A|9:CD (ARG)         
            76.59                B|9:CD (ARG)         
            74.75                B|230:NZ (LYS)       
            74.75                A|230:NZ (LYS)       
            73.88                A|35:NE2 (GLN)       
            73.88                B|35:NE2 (GLN)       
            72.18                A|230:CG (LYS)       
            72.18                B|230:CG (LYS)       
            71.33                B|120:OD1 (ASP)      
            71.33                A|120:OD1 (ASP)      
            69.88                B|98:OD2 (ASP)       
            69.88                A|98:OD2 (ASP)       
            69.10                B|23:CE1 (TYR)       
            69.10                A|23:CE1 (TYR)       
            67.87                B|98:OD1 (ASP)       
            67.87                A|98:OD1 (ASP)       
            67.08                A|234:CE (LYS)       
            67.08                B|234:CE (LYS)       
            63.00                A|9:NE (ARG)         
            63.00                B|9:NE (ARG)         
            62.77                B|22:CD (LYS)        
            62.77                A|22:CD (LYS)        
            61.74                B|247:CB (LEU)       
            61.74                A|247:CB (LEU)       
            61.27                A|9:CZ (ARG)         
            61.27                B|9:CZ (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.583
        12.7     A|186:O(HIS)        
        10.5     A|186:C(HIS)        
         8.7     A|187:CD(PRO)       
         8.3     A|187:N(PRO)        
         8.1     A|186:CA(HIS)       
         8.1     A|86:CA(ASP)        
         7.7     A|217:O(GLU)        
         7.7     A|10:C(PRO)         
         7.2     B|215:CB(LEU)       
         7.2     A|185:C(THR)        
         7.0     A|187:CA(PRO)       
         7.0     B|155:C(TRP)        
         6.7     A|215:CD2(LEU)      
         6.6     A|86:N(ASP)         
         6.3     B|222:O(PHE)        
         6.3     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.2     A|10:CA(PRO)        
         6.1     A|186:N(HIS)        
         6.0     A|86:O(ASP)         
         6.0     A|87:CA(PRO)        
         6.0     A|87:C(PRO)         
         6.0     B|186:CA(HIS)       
         6.0     A|247:CD2(LEU)      
         5.9     A|85:C(ASN)         
         5.9     B|187:CA(PRO)       
         5.7     A|87:CB(PRO)        
         5.5     A|86:OD1(ASP)       
         5.5     B|215:CA(LEU)       
         5.3     B|10:CA(PRO)        
         5.3     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.2     A|185:O(THR)        
         5.2     A|9:CA(ARG)         
         5.1     A|11:C(PRO)         
         5.0     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     B|184:CG(ARG)       
         4.9     B|86:CA(ASP)        
         4.9     B|12:CA(LEU)        
         4.9     A|94:CB(GLU)        
         4.8     B|156:N(ASP)        
         4.7     B|104:CD1(LEU)      
         4.7     B|216:CA(PRO)       
         4.7     B|186:C(HIS)        
         4.7     B|87:CA(PRO)        
         4.7     B|156:CA(ASP)       
         4.6     B|85:CA(ASN)        
         4.6     B|89:CA(GLU)        
         4.6     B|222:C(PHE)        
         4.6     B|86:N(ASP)         
         4.6     A|58:CD1(LEU)       
         4.6     B|90:CD(PRO)        
         4.6     B|122:CB(LYS)       
         4.5     A|93:C(LEU)         
         4.5     A|207:CG2(ILE)      
         4.5     B|223:CB(MET)       
         4.4     B|46:CA(TYR)        
         4.4     A|247:CA(LEU)       
         4.3     A|46:CA(TYR)        
         4.3     A|11:N(PRO)         
         4.3     A|9:O(ARG)          
         4.3     A|84:C(VAL)         
         4.3     A|90:CA(PRO)        
         4.2     A|89:CB(GLU)        
         4.2     B|155:CA(TRP)       
         4.1     B|101:CA(PRO)       
         4.1     A|90:C(PRO)         
         4.1     A|86:C(ASP)         
         4.1     A|216:C(PRO)        
         4.1     B|104:CA(LEU)       
         4.1     B|218:N(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|219:N(THR)        
         4.1     A|90:CG(PRO)        
         4.1     A|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     A|111:CA(LEU)       
         4.0     A|84:CA(VAL)        
         4.0     B|20:CA(LEU)        
         4.0     B|187:N(PRO)        
         4.0     B|122:N(LYS)        
         4.0     B|114:CA(LEU)       
         4.0     B|11:CA(PRO)        
         4.0     B|187:CD(PRO)       
         4.0     B|178:CB(GLU)       
         4.0     A|216:CD(PRO)       
         3.9     B|9:CA(ARG)         
         3.9     B|219:CB(THR)       
         3.9     A|220:SD(MET)       
         3.9     B|46:O(TYR)         
         3.9     A|89:CG(GLU)        
         3.8     B|90:C(PRO)         
         3.8     A|81:CA(PHE)        
         3.8     B|90:CA(PRO)        
         3.8     A|46:O(TYR)         
         3.8     A|152:O(PRO)        
         3.8     B|218:O(GLU)        
         3.8     A|114:CA(LEU)       
         3.8     B|152:O(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
