 
 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       0.542      2767.02       0.586
     ANGL bond angles (degs)        6406       2.000        1.27       0.793      8064.92       1.259
     TORS split-harmonic tors       1049       0.000       23.24       1.485         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.24                  3181.15       3.033
     TRIG.onal planes (angs)         110       2.000      0.0086       0.430        40.74       0.370
     PLAN general plane (angs)       666       5.000      0.0163       0.816      2216.73       3.328
     BCORrelations (angs*2)         4718      20.000       1.586       0.271      6909.99       1.465
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5108       4.000                             31930.11
     CHIRAL (gelly semiharmon)       584       5.000                                14.95
     SIM similarity restraint for NCS and/or TARGET                              11916.61
     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                           3.05 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.3 sigs   135.04 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0106         1.270  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.653       1.506      -0.147       0.039      -3.770    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.045     121.700     -13.345       2.500      -5.338    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.389     111.000      12.611       2.700       4.671    B|222:N=CA=C (PHE)
      98.506     111.000      12.494       2.700       4.627    A|186:N=CA=C (HIS)
      98.912     111.000      12.088       2.700       4.477    A|86:N=CA=C (ASP)
      98.976     111.000      12.024       2.700       4.453    B|218:N=CA=C (GLU)
     132.454     121.700     -10.754       2.500      -4.302    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     137.237     127.000     -10.237       2.400      -4.265    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     128.738     117.100     -11.638       2.800      -4.157    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.105     111.000     -11.105       2.700      -4.113    B|86:N=CA=C (ASP)
     122.330     111.600     -10.730       2.700      -3.974    B|185:CB=CA=C (THR)
     102.668     110.200       7.532       1.900       3.964    A|247:CB=CA=C (LEU)
     131.488     121.700      -9.788       2.500      -3.915    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.173     121.700      -9.473       2.500      -3.789    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.802     111.000      10.198       2.700       3.777    A|93:N=CA=C (LEU)
     114.003     121.100       7.097       1.900       3.735    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.938     121.700      -9.238       2.500      -3.695    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.713     121.700      -9.013       2.500      -3.605    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.285     111.000       9.715       2.700       3.598    B|155:N=CA=C (TRP)
     117.056     110.600      -6.456       1.800      -3.587    B|89:N=CA=CB (GLU)
     112.931     120.600       7.669       2.200       3.486    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.375     121.700      -8.675       2.500      -3.470    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.359     121.700      -8.659       2.500      -3.464    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.320     111.000      -9.320       2.700      -3.452    B|186:N=CA=C (HIS)
     120.237     111.000      -9.237       2.700      -3.421    A|239:N=CA=C (ASN)
     120.144     111.000      -9.144       2.700      -3.387    B|239:N=CA=C (ASN)
     120.019     111.000      -9.019       2.700      -3.341    B|122:N=CA=C (LYS)
      98.944     102.600       3.656       1.100       3.324    A|187:N=CA=CB (PRO)
     119.957     111.000      -8.957       2.700      -3.318    A|147:N=CA=C (LYS)
     116.497     110.200      -6.297       1.900      -3.314    B|247:CB=CA=C (LEU)
     120.651     113.400      -7.251       2.200      -3.296    B|178:CA=CB=CG (GLU)
     122.857     115.300      -7.557       2.300      -3.285    B|215:CA=CB=CG (LEU)
     120.345     110.500      -9.845       3.000      -3.282    B|104:CD1=CG=CD2 (LEU)
     120.500     112.100      -8.400       2.600      -3.231    A|87:N=CA=C (PRO)
     102.368     111.000       8.632       2.700       3.197    B|223:N=CA=C (MET)
     118.375     111.700      -6.675       2.100      -3.179    A|87:CB=CA=C (PRO)
     129.612     121.700      -7.912       2.500      -3.165    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.110     110.400       6.290       2.000       3.145    B|178:CB=CA=C (GLU)
     125.825     117.100      -8.725       2.800      -3.116    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.236     111.000      -8.236       2.700      -3.050    B|147:N=CA=C (LYS)
     118.739     113.600      -5.139       1.700      -3.023    A|186:CA=CB=CG (HIS)
     102.851     111.000       8.149       2.700       3.018    B|46:N=CA=C (TYR)
     116.035     110.300      -5.735       1.900      -3.018    A|154:N=CA=CB (THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.810      90.000      87.190      20.000       4.359    B|81:CA=CB=CG=CD1 (PHE)
       7.769      90.000      82.231      20.000       4.112    B|53:CA=CB=CG=CD1 (TRP)
       8.864      90.000      81.136      20.000       4.057    A|53:CA=CB=CG=CD1 (TRP)
       9.046      90.000      80.954      20.000       4.048    A|81:CA=CB=CG=CD1 (PHE)
    -119.888     -60.000      59.888      15.000       3.993    A|60:N=CA=CB=CG (MET)
    -120.358    -180.000     -59.642      15.000      -3.976    A|220:N=CA=CB=CG (MET)
     120.504     180.000      59.496      15.000       3.966    A|122:CA=CB=CG=CD (LYS)
    -120.677    -180.000     -59.323      15.000      -3.955    B|60:N=CA=CB=CG (MET)
     119.273      60.000     -59.273      15.000      -3.952    B|220:CA=CB=CG=SD (MET)
     118.015      60.000     -58.015      15.000      -3.868    B|204:CA=CB=CG1=CD1 (ILE)
      12.950      90.000      77.050      20.000       3.853    A|139:CA=CB=CG=CD1 (TYR)
     122.534     180.000      57.466      15.000       3.831    B|104:CA=CB=CG=CD2 (LEU)
    -117.411     -60.000      57.411      15.000       3.827    B|208:N=CA=CB=CG (LEU)
      13.513      90.000      76.487      20.000       3.824    B|139:CA=CB=CG=CD1 (TYR)
    -122.957    -180.000     -57.043      15.000      -3.803    B|58:N=CA=CB=CG (LEU)
    -116.645     -60.000      56.645      15.000       3.776    B|31:N=CA=CB=CG (LEU)
    -123.510    -180.000     -56.490      15.000      -3.766    B|287:N=CA=CB=SG (CYS)
    -123.923    -180.000     -56.077      15.000      -3.738    B|20:N=CA=CB=CG (LEU)
     115.980      60.000     -55.980      15.000      -3.732    A|289:CA=CB=CG=CD2 (LEU)
     115.823      60.000     -55.823      15.000      -3.722    B|289:CA=CB=CG=CD2 (LEU)
    -124.761    -180.000     -55.239      15.000      -3.683    A|287:N=CA=CB=SG (CYS)
     125.637     180.000      54.363      15.000       3.624    A|94:CA=CB=CG=CD (GLU)
    -125.893    -180.000     -54.107      15.000      -3.607    A|31:N=CA=CB=CG (LEU)
    -113.595     -60.000      53.595      15.000       3.573    A|93:CA=CB=CG=CD2 (LEU)
    -126.516    -180.000     -53.484      15.000      -3.566    A|106:CA=CB=CG=CD (LYS)
    -126.825    -180.000     -53.175      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
    -127.044    -180.000     -52.956      15.000      -3.530    A|230:N=CA=CB=CG (LYS)
       7.274      60.000      52.726      15.000       3.515    B|215:N=CA=CB=CG (LEU)
     127.651     180.000      52.349      15.000       3.490    A|16:CG=CD=CE=NZ (LYS)
     111.961      60.000     -51.961      15.000      -3.464    B|154:N=CA=CB=CG2 (THR)
    -128.416    -180.000     -51.584      15.000      -3.439    B|275:CA=CB=CG=CD (ARG)
    -128.429    -180.000     -51.571      15.000      -3.438    A|275:CA=CB=CG=CD (ARG)
    -128.868    -180.000     -51.132      15.000      -3.409    A|289:N=CA=CB=CG (LEU)
    -129.116    -180.000     -50.884      15.000      -3.392    B|9:N=CA=CB=CG (ARG)
    -110.806     -60.000      50.806      15.000       3.387    A|206:CB=CG=CD=CE (LYS)
    -129.226    -180.000     -50.774      15.000      -3.385    B|289:N=CA=CB=CG (LEU)
     129.514     180.000      50.486      15.000       3.366    A|111:CA=CB=CG=CD2 (LEU)
    -129.572    -180.000     -50.428      15.000      -3.362    B|247:CA=CB=CG=CD2 (LEU)
    -129.647    -180.000     -50.353      15.000      -3.357    A|58:N=CA=CB=CG (LEU)
    -110.102     -60.000      50.102      15.000       3.340    B|206:CB=CG=CD=CE (LYS)
     129.954     180.000      50.046      15.000       3.336    B|111:CA=CB=CG=CD2 (LEU)
    -130.191    -180.000     -49.809      15.000      -3.321    B|22:CG=CD=CE=NZ (LYS)
    -131.290    -180.000     -48.710      15.000      -3.247    A|122:N=CA=CB=CG (LYS)
    -131.878    -180.000     -48.122      15.000      -3.208    A|186:N=CA=CB=CG (HIS)
    -132.006    -180.000     -47.994      15.000      -3.200    B|260:N=CA=CB=CG (MET)
     107.965      60.000     -47.965      15.000      -3.198    B|217:CA=CB=CG=CD (GLU)
    -107.696     -60.000      47.696      15.000       3.180    A|184:CB=CG=CD=NE (ARG)
    -132.416    -180.000     -47.584      15.000      -3.172    A|12:N=CA=CB=CG (LEU)
     132.863     180.000      47.137      15.000       3.142    B|223:CB=CG=SD=CE (MET)
     106.969      60.000     -46.969      15.000      -3.131    A|201:CG=CD=CE=NZ (LYS)
     105.999      60.000     -45.999      15.000      -3.067    B|201:CG=CD=CE=NZ (LYS)
    -105.630     -60.000      45.630      15.000       3.042    B|181:N=CA=CB=CG (GLU)
    -105.397     -60.000      45.397      15.000       3.026    A|209:N=CA=CB=CG (GLU)
     -14.675     -60.000     -45.325      15.000      -3.022    B|12:CA=CB=CG=CD2 (LEU)
    -134.769    -180.000     -45.231      15.000      -3.015    B|184:CB=CG=CD=NE (ARG)
    -134.901    -180.000     -45.099      15.000      -3.007    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
       0.084       0.020       4.185    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.061    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.388       3.270       0.882       0.200       4.410    A|185:C(THR)=A|186:O(HIS)
       3.065       3.870       0.805       0.200       4.025    B|215:CB(LEU)=B|216:CA(PRO)
       2.755       3.520       0.765       0.200       3.823    B|184:CG=NH1 (ARG)
       2.428       3.190       0.762       0.200       3.810    A|186:O(HIS)=A|187:CD(PRO)
       2.853       3.590       0.737       0.200       3.687    A|111:CA=CD1 (LEU)
       2.704       3.440       0.736       0.200       3.680    B|222:O(PHE)=B|223:CB(MET)
       2.859       3.590       0.731       0.200       3.653    B|111:CA=CD1 (LEU)
       2.740       3.440       0.700       0.200       3.502    A|93:O(LEU)=A|94:CB(GLU)
       2.570       3.270       0.700       0.200       3.501    A|86:O(ASP)=A|87:C(PRO)
       2.841       3.540       0.699       0.200       3.493    B|122:CB=CE (LYS)
       3.166       3.860       0.694       0.200       3.471    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.173       3.860       0.687       0.200       3.435    A|215:CD2(LEU)=A|220:CG(MET)
       2.794       3.470       0.676       0.200       3.381    B|218:O(GLU)=B|219:CB(THR)
       2.897       3.570       0.673       0.200       3.366    B|18:CA(VAL)=B|19:CD(PRO)
       2.603       3.270       0.667       0.200       3.335    A|216:C(PRO)=A|217:O(GLU)
       3.229       3.880       0.651       0.200       3.254    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.942       3.590       0.648       0.200       3.239    A|289:CA=CD1 (LEU)
       2.947       3.590       0.643       0.200       3.217    B|289:CA=CD1 (LEU)
       3.180       3.820       0.640       0.200       3.198    A|215:CD2(LEU)=A|220:SD(MET)
       2.406       3.040       0.634       0.200       3.168    A|185:O(THR)=A|186:O(HIS)
       2.918       3.550       0.632       0.200       3.158    B|86:N(ASP)=B|87:CA(PRO)
       2.960       3.590       0.630       0.200       3.150    B|31:CA=CD2 (LEU)
       2.965       3.590       0.625       0.200       3.124    B|12:CA=CD2 (LEU)
       2.841       3.460       0.619       0.200       3.095    B|185:O=CG2 (THR)
       2.958       3.570       0.612       0.200       3.058    A|86:CA(ASP)=A|87:CD(PRO)
       2.979       3.590       0.611       0.200       3.057    B|104:CA=CD1 (LEU)
       2.990       3.590       0.600       0.200       3.000    A|31:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             4.75                A|7:C (THR)          
             4.62                A|156:N (ASP)        
             4.53                B|156:N (ASP)        
             4.51                A|21:O (ILE)         
             3.99                A|204:CD1 (ILE)      
             3.94                B|204:CD1 (ILE)      
             3.67                B|61:CD1 (ILE)       
             3.65                A|61:CD1 (ILE)       
             3.42                B|31:CG (LEU)        
             3.40                A|31:CG (LEU)        
             3.25                A|28:CG (LEU)        
             3.17                A|21:CG2 (ILE)       
             3.16                A|7:O (THR)          
             3.15                B|28:CG (LEU)        
             3.12                B|9:O (ARG)          
             3.10                A|9:O (ARG)          
             3.01                B|10:CG (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)        
            96.60                B|28:CD1 (LEU)       
            96.60                A|28:CD1 (LEU)       
            95.37                A|35:CG (GLN)        
            95.37                B|35:CG (GLN)        
            93.92                B|154:CG2 (THR)      
            93.92                A|154:CG2 (THR)      
            91.05                B|31:CD2 (LEU)       
            91.05                A|31:CD2 (LEU)       
            89.53                A|260:CG (MET)       
            89.53                B|260:CG (MET)       
            89.21                A|247:CD2 (LEU)      
            89.21                B|247:CD2 (LEU)      
            88.94                B|104:CD1 (LEU)      
            88.94                A|104:CD1 (LEU)      
            87.60                B|177:OE1 (GLN)      
            87.60                A|177:OE1 (GLN)      
            87.44                B|260:CE (MET)       
            87.44                A|260:CE (MET)       
            86.32                A|230:CE (LYS)       
            86.32                B|230:CE (LYS)       
            85.99                B|104:CD2 (LEU)      
            85.99                A|104:CD2 (LEU)      
            85.99                A|177:NE2 (GLN)      
            85.99                B|177:NE2 (GLN)      
            85.55                B|22:CG (LYS)        
            85.55                A|22:CG (LYS)        
            85.39                B|234:CD (LYS)       
            85.39                A|234:CD (LYS)       
            85.21                A|234:CG (LYS)       
            85.21                B|234:CG (LYS)       
            85.08                B|35:OE1 (GLN)       
            85.08                A|35:OE1 (GLN)       
            84.86                A|120:OD2 (ASP)      
            84.86                B|120:OD2 (ASP)      
            84.33                B|31:CD1 (LEU)       
            84.33                A|31:CD1 (LEU)       
            84.04                A|116:OE1 (GLN)      
            84.04                B|116:OE1 (GLN)      
            83.75                A|154:OG1 (THR)      
            83.75                B|154:OG1 (THR)      
            82.78                B|230:CD (LYS)       
            82.78                A|230:CD (LYS)       
            82.60                A|26:OE2 (GLU)       
            82.60                B|26:OE2 (GLU)       
            81.55                A|116:NE2 (GLN)      
            81.55                B|116:NE2 (GLN)      
            81.00                A|28:CD2 (LEU)       
            81.00                B|28:CD2 (LEU)       
            79.71                A|26:OE1 (GLU)       
            79.71                B|26:OE1 (GLU)       
            79.51                B|247:CB (LEU)       
            79.51                A|247:CB (LEU)       
            76.29                A|230:NZ (LYS)       
            76.29                B|230:NZ (LYS)       
            76.01                A|9:CG (ARG)         
            76.01                B|9:CG (ARG)         
            75.81                B|120:OD1 (ASP)      
            75.81                A|120:OD1 (ASP)      
            74.91                A|98:OD2 (ASP)       
            74.91                B|98:OD2 (ASP)       
            74.54                B|9:CD (ARG)         
            74.54                A|9:CD (ARG)         
            74.00                A|35:NE2 (GLN)       
            74.00                B|35:NE2 (GLN)       
            72.63                A|230:CG (LYS)       
            72.63                B|230:CG (LYS)       
            70.80                A|98:OD1 (ASP)       
            70.80                B|98:OD1 (ASP)       
            69.72                B|22:CD (LYS)        
            69.72                A|22:CD (LYS)        
            69.62                A|9:NE (ARG)         
            69.62                B|9:NE (ARG)         
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            67.33                A|247:CD1 (LEU)      
            67.33                B|247:CD1 (LEU)      
            67.06                A|234:CE (LYS)       
            67.06                B|234:CE (LYS)       
            64.44                A|98:CG (ASP)        
            64.44                B|98:CG (ASP)        
            64.12                B|9:CZ (ARG)         
            64.12                A|9:CZ (ARG)         
            62.62                A|28:CG (LEU)        
            62.62                B|28:CG (LEU)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.688
        13.1     A|186:O(HIS)        
        11.1     A|186:C(HIS)        
         9.1     A|187:CD(PRO)       
         8.9     A|187:N(PRO)        
         8.7     A|217:O(GLU)        
         8.1     A|186:CA(HIS)       
         7.8     A|86:CA(ASP)        
         7.5     B|215:CB(LEU)       
         7.5     A|185:C(THR)        
         7.4     A|10:C(PRO)         
         7.2     A|215:CD2(LEU)      
         7.2     A|187:CA(PRO)       
         6.9     B|155:C(TRP)        
         6.5     B|186:CA(HIS)       
         6.4     A|86:O(ASP)         
         6.4     B|222:O(PHE)        
         6.3     A|86:N(ASP)         
         6.3     A|109:CA(LEU)       
         6.1     A|186:N(HIS)        
         6.1     A|87:C(PRO)         
         6.0     A|247:CD2(LEU)      
         6.0     A|87:CA(PRO)        
         6.0     B|10:C(PRO)         
         5.9     A|10:CA(PRO)        
         5.8     A|85:C(ASN)         
         5.8     A|185:O(THR)        
         5.7     A|87:CB(PRO)        
         5.7     A|86:OD1(ASP)       
         5.7     B|187:CA(PRO)       
         5.6     B|215:CA(LEU)       
         5.6     B|186:C(HIS)        
         5.5     B|86:CA(ASP)        
         5.3     A|93:O(LEU)         
         5.3     A|187:C(PRO)        
         5.3     A|94:CB(GLU)        
         5.3     A|11:C(PRO)         
         5.2     B|184:CG(ARG)       
         5.2     B|10:CA(PRO)        
         5.1     B|86:N(ASP)         
         5.1     B|12:CA(LEU)        
         5.0     A|9:CA(ARG)         
         5.0     A|11:CA(PRO)        
         4.9     B|109:CA(LEU)       
         4.9     A|89:CG(GLU)        
         4.8     B|216:CA(PRO)       
         4.8     A|247:CA(LEU)       
         4.8     B|89:CA(GLU)        
         4.8     B|122:CB(LYS)       
         4.7     B|222:C(PHE)        
         4.7     B|156:N(ASP)        
         4.7     B|90:CD(PRO)        
         4.7     B|87:CA(PRO)        
         4.6     B|223:CB(MET)       
         4.6     A|90:CG(PRO)        
         4.5     B|156:CA(ASP)       
         4.5     A|58:CD1(LEU)       
         4.5     A|207:CG2(ILE)      
         4.5     A|93:C(LEU)         
         4.5     B|85:CA(ASN)        
         4.5     B|104:CD1(LEU)      
         4.5     A|86:C(ASP)         
         4.4     A|89:CB(GLU)        
         4.4     A|90:CA(PRO)        
         4.4     B|9:CA(ARG)         
         4.4     B|186:O(HIS)        
         4.3     A|219:N(THR)        
         4.3     B|46:CA(TYR)        
         4.3     A|11:N(PRO)         
         4.3     A|46:CA(TYR)        
         4.3     A|216:C(PRO)        
         4.3     B|155:CA(TRP)       
         4.2     A|9:O(ARG)          
         4.2     B|90:C(PRO)         
         4.2     B|101:CA(PRO)       
         4.2     B|187:N(PRO)        
         4.1     B|218:N(GLU)        
         4.1     A|90:O(PRO)         
         4.1     B|86:C(ASP)         
         4.1     B|104:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|90:C(PRO)         
         4.1     B|20:CA(LEU)        
         4.0     A|111:CA(LEU)       
         4.0     A|216:CD(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|178:CB(GLU)       
         4.0     B|90:CA(PRO)        
         4.0     B|84:C(VAL)         
         4.0     B|18:CA(VAL)        
         4.0     B|218:O(GLU)        
         4.0     B|187:CD(PRO)       
         4.0     B|243:CG1(VAL)      
         3.9     B|219:CB(THR)       
         3.9     B|114:CA(LEU)       
         3.9     B|185:O(THR)        
         3.9     B|184:NH1(ARG)      
         3.9     A|84:C(VAL)         
         3.9     B|11:CA(PRO)        
         3.8     B|46:O(TYR)         
         3.8     A|220:SD(MET)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
