 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.535      2698.33       0.572
     ANGL bond angles (degs)        6406       2.000        1.26       0.789      7982.30       1.246
     TORS split-harmonic tors       1049       0.000       23.24       1.485         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.24                  3179.79       3.031
     TRIG.onal planes (angs)         110       2.000      0.0088       0.439        42.31       0.385
     PLAN general plane (angs)       666       5.000      0.0162       0.810      2182.69       3.277
     BCORrelations (angs*2)         4718      20.000       1.575       0.269      6810.70       1.444
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5117       4.000                             31820.75
     CHIRAL (gelly semiharmon)       584       5.000                                10.19
     SIM similarity restraint for NCS and/or TARGET                              11579.78
     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                           3.03 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.4 sigs   135.18 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.263  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.651       1.506      -0.145       0.039      -3.709    A|187:CB=CG (PRO)
       1.587       1.524      -0.063       0.020      -3.168    A|187:CA=C (PRO)
       1.406       1.336      -0.070       0.023      -3.029    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.179     121.700     -13.479       2.500      -5.391    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.142     111.000      12.858       2.700       4.762    A|186:N=CA=C (HIS)
      98.425     111.000      12.575       2.700       4.658    B|222:N=CA=C (PHE)
     132.946     121.700     -11.246       2.500      -4.499    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.916     111.000      12.084       2.700       4.476    B|218:N=CA=C (GLU)
      99.049     111.000      11.951       2.700       4.426    A|86:N=CA=C (ASP)
     128.666     117.100     -11.566       2.800      -4.131    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     136.814     127.000      -9.814       2.400      -4.089    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.249     111.600     -10.649       2.700      -3.944    B|185:CB=CA=C (THR)
     102.767     110.200       7.433       1.900       3.912    A|247:CB=CA=C (LEU)
     121.426     111.000     -10.426       2.700      -3.861    B|86:N=CA=C (ASP)
     131.128     121.700      -9.428       2.500      -3.771    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     101.007     111.000       9.993       2.700       3.701    A|93:N=CA=C (LEU)
     130.932     121.700      -9.232       2.500      -3.693    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.924     121.700      -9.224       2.500      -3.689    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     114.124     121.100       6.976       1.900       3.672    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.682     121.700      -8.982       2.500      -3.593    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.340     111.000       9.660       2.700       3.578    B|155:N=CA=C (TRP)
     123.430     115.300      -8.130       2.300      -3.535    B|215:CA=CB=CG (LEU)
     130.491     121.700      -8.791       2.500      -3.517    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     116.858     110.600      -6.258       1.800      -3.477    B|89:N=CA=CB (GLU)
     130.378     121.700      -8.678       2.500      -3.471    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     135.263     127.000      -8.263       2.400      -3.443    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     113.090     120.600       7.510       2.200       3.414    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.739     110.500     -10.239       3.000      -3.413    B|104:CD1=CG=CD2 (LEU)
     120.198     111.000      -9.198       2.700      -3.407    A|239:N=CA=C (ASN)
     120.138     111.000      -9.138       2.700      -3.385    B|239:N=CA=C (ASN)
     116.666     110.600      -6.066       1.800      -3.370    A|9:N=CA=CB (ARG)
     118.648     111.700      -6.948       2.100      -3.308    A|87:CB=CA=C (PRO)
     120.678     113.400      -7.278       2.200      -3.308    B|178:CA=CB=CG (GLU)
     119.917     111.000      -8.917       2.700      -3.303    B|122:N=CA=C (LYS)
     119.904     111.000      -8.904       2.700      -3.298    A|147:N=CA=C (LYS)
     120.670     112.100      -8.570       2.600      -3.296    A|87:N=CA=C (PRO)
     129.691     121.700      -7.991       2.500      -3.196    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.435     111.000       8.565       2.700       3.172    B|223:N=CA=C (MET)
     104.127     110.400       6.273       2.000       3.136    B|178:CB=CA=C (GLU)
     119.415     111.000      -8.415       2.700      -3.116    B|186:N=CA=C (HIS)
     116.194     110.300      -5.894       1.900      -3.102    A|154:N=CA=CB (THR)
     102.795     111.000       8.205       2.700       3.039    B|46:N=CA=C (TYR)
     115.902     110.200      -5.702       1.900      -3.001    B|247:CB=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.872      90.000      87.128      20.000       4.356    B|81:CA=CB=CG=CD1 (PHE)
       7.649      90.000      82.351      20.000       4.118    B|53:CA=CB=CG=CD1 (TRP)
       8.681      90.000      81.319      20.000       4.066    A|53:CA=CB=CG=CD1 (TRP)
       8.918      90.000      81.082      20.000       4.054    A|81:CA=CB=CG=CD1 (PHE)
     119.973      60.000     -59.973      15.000      -3.998    A|122:CA=CB=CG=CD (LYS)
    -119.791     -60.000      59.791      15.000       3.986    A|60:N=CA=CB=CG (MET)
     119.459      60.000     -59.459      15.000      -3.964    B|220:CA=CB=CG=SD (MET)
    -120.582    -180.000     -59.418      15.000      -3.961    B|60:N=CA=CB=CG (MET)
    -120.651    -180.000     -59.349      15.000      -3.957    A|220:N=CA=CB=CG (MET)
      12.792      90.000      77.208      20.000       3.860    A|139:CA=CB=CG=CD1 (TYR)
    -117.717     -60.000      57.717      15.000       3.848    B|31:N=CA=CB=CG (LEU)
    -117.517     -60.000      57.517      15.000       3.834    B|208:N=CA=CB=CG (LEU)
      13.507      90.000      76.493      20.000       3.825    B|139:CA=CB=CG=CD1 (TYR)
    -122.761    -180.000     -57.239      15.000      -3.816    B|58:N=CA=CB=CG (LEU)
     123.011     180.000      56.989      15.000       3.799    B|104:CA=CB=CG=CD2 (LEU)
    -123.507    -180.000     -56.493      15.000      -3.766    B|287:N=CA=CB=SG (CYS)
     116.271      60.000     -56.271      15.000      -3.751    A|289:CA=CB=CG=CD2 (LEU)
     116.251      60.000     -56.251      15.000      -3.750    B|289:CA=CB=CG=CD2 (LEU)
    -123.870    -180.000     -56.130      15.000      -3.742    B|20:N=CA=CB=CG (LEU)
    -124.660    -180.000     -55.340      15.000      -3.689    A|31:N=CA=CB=CG (LEU)
    -124.844    -180.000     -55.156      15.000      -3.677    A|287:N=CA=CB=SG (CYS)
     124.920     180.000      55.080      15.000       3.672    B|204:CA=CB=CG1=CD1 (ILE)
     125.222     180.000      54.778      15.000       3.652    A|94:CA=CB=CG=CD (GLU)
    -113.972     -60.000      53.972      15.000       3.598    A|93:CA=CB=CG=CD2 (LEU)
       6.303      60.000      53.697      15.000       3.580    B|215:N=CA=CB=CG (LEU)
    -126.668    -180.000     -53.332      15.000      -3.555    A|106:CA=CB=CG=CD (LYS)
    -126.803    -180.000     -53.197      15.000      -3.546    B|242:N=CA=CB=CG2 (THR)
     127.687     180.000      52.313      15.000       3.488    A|16:CG=CD=CE=NZ (LYS)
    -127.960    -180.000     -52.040      15.000      -3.469    B|247:CA=CB=CG=CD2 (LEU)
    -128.337    -180.000     -51.663      15.000      -3.444    A|275:CA=CB=CG=CD (ARG)
     111.594      60.000     -51.594      15.000      -3.440    B|154:N=CA=CB=CG2 (THR)
    -128.463    -180.000     -51.537      15.000      -3.436    B|275:CA=CB=CG=CD (ARG)
    -110.856     -60.000      50.856      15.000       3.390    A|206:CB=CG=CD=CE (LYS)
    -129.176    -180.000     -50.824      15.000      -3.388    A|289:N=CA=CB=CG (LEU)
    -129.302    -180.000     -50.698      15.000      -3.380    A|58:N=CA=CB=CG (LEU)
    -129.419    -180.000     -50.581      15.000      -3.372    B|289:N=CA=CB=CG (LEU)
    -129.444    -180.000     -50.556      15.000      -3.370    B|22:CG=CD=CE=NZ (LYS)
     129.565     180.000      50.435      15.000       3.362    A|111:CA=CB=CG=CD2 (LEU)
    -110.190     -60.000      50.190      15.000       3.346    B|206:CB=CG=CD=CE (LYS)
     129.883     180.000      50.117      15.000       3.341    B|111:CA=CB=CG=CD2 (LEU)
    -130.251    -180.000     -49.749      15.000      -3.317    B|9:N=CA=CB=CG (ARG)
    -130.262    -180.000     -49.738      15.000      -3.316    A|230:N=CA=CB=CG (LYS)
    -131.022    -180.000     -48.978      15.000      -3.265    A|122:N=CA=CB=CG (LYS)
     107.969      60.000     -47.969      15.000      -3.198    B|217:CA=CB=CG=CD (GLU)
    -132.113    -180.000     -47.887      15.000      -3.192    A|186:N=CA=CB=CG (HIS)
    -132.203    -180.000     -47.797      15.000      -3.186    A|12:N=CA=CB=CG (LEU)
    -132.329    -180.000     -47.671      15.000      -3.178    B|260:N=CA=CB=CG (MET)
     132.654     180.000      47.346      15.000       3.156    B|223:CB=CG=SD=CE (MET)
     107.186      60.000     -47.186      15.000      -3.146    A|201:CG=CD=CE=NZ (LYS)
    -107.090     -60.000      47.090      15.000       3.139    A|184:CB=CG=CD=NE (ARG)
     106.420      60.000     -46.420      15.000      -3.095    B|201:CG=CD=CE=NZ (LYS)
    -105.379     -60.000      45.379      15.000       3.025    A|209:N=CA=CB=CG (GLU)
    -105.308     -60.000      45.308      15.000       3.021    B|181:N=CA=CB=CG (GLU)
     134.749     180.000      45.251      15.000       3.017    A|204:CA=CB=CG1=CD1 (ILE)
    -134.857    -180.000     -45.143      15.000      -3.010    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       4.223    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
       2.391       3.270       0.879       0.200       4.393    A|185:C(THR)=A|186:O(HIS)
       3.069       3.870       0.801       0.200       4.004    B|215:CB(LEU)=B|216:CA(PRO)
       2.433       3.190       0.757       0.200       3.783    A|186:O(HIS)=A|187:CD(PRO)
       2.764       3.520       0.756       0.200       3.781    B|184:CG=NH1 (ARG)
       2.858       3.590       0.732       0.200       3.661    A|111:CA=CD1 (LEU)
       2.709       3.440       0.731       0.200       3.656    B|222:O(PHE)=B|223:CB(MET)
       2.862       3.590       0.728       0.200       3.640    B|111:CA=CD1 (LEU)
       2.744       3.440       0.696       0.200       3.479    A|93:O(LEU)=A|94:CB(GLU)
       2.577       3.270       0.693       0.200       3.466    A|86:O(ASP)=A|87:C(PRO)
       3.167       3.860       0.693       0.200       3.464    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.853       3.540       0.687       0.200       3.437    B|122:CB=CE (LYS)
       3.180       3.860       0.680       0.200       3.399    A|215:CD2(LEU)=A|220:CG(MET)
       2.799       3.470       0.671       0.200       3.355    B|218:O(GLU)=B|219:CB(THR)
       2.605       3.270       0.665       0.200       3.323    A|216:C(PRO)=A|217:O(GLU)
       3.232       3.880       0.648       0.200       3.242    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.946       3.590       0.644       0.200       3.222    A|289:CA=CD1 (LEU)
       2.907       3.550       0.643       0.200       3.214    B|86:N(ASP)=B|87:CA(PRO)
       2.951       3.590       0.639       0.200       3.197    B|289:CA=CD1 (LEU)
       2.933       3.570       0.637       0.200       3.184    B|18:CA(VAL)=B|19:CD(PRO)
       2.961       3.590       0.629       0.200       3.146    B|31:CA=CD2 (LEU)
       3.194       3.820       0.626       0.200       3.131    A|215:CD2(LEU)=A|220:SD(MET)
       2.415       3.040       0.625       0.200       3.123    A|185:O(THR)=A|186:O(HIS)
       2.952       3.570       0.618       0.200       3.090    A|86:CA(ASP)=A|87:CD(PRO)
       2.975       3.590       0.615       0.200       3.075    B|104:CA=CD1 (LEU)
       2.976       3.590       0.614       0.200       3.071    B|12:CA=CD2 (LEU)
       2.853       3.460       0.607       0.200       3.037    B|185:O=CG2 (THR)
 

  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)
             4.80                A|7:C (THR)          
             4.59                A|156:N (ASP)        
             4.51                B|156:N (ASP)        
             4.50                A|21:O (ILE)         
             3.92                A|28:CG (LEU)        
             3.83                B|28:CG (LEU)        
             3.57                B|61:CD1 (ILE)       
             3.54                B|10:CG (PRO)        
             3.54                A|61:CD1 (ILE)       
             3.41                B|204:CD1 (ILE)      
             3.40                A|204:CD1 (ILE)      
             3.31                A|10:CG (PRO)        
             3.21                A|21:CG2 (ILE)       
             3.08                A|7:O (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
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.36                A|28:CD1 (LEU)       
            96.36                B|28:CD1 (LEU)       
            95.53                A|35:CG (GLN)        
            95.53                B|35:CG (GLN)        
            93.99                B|154:CG2 (THR)      
            93.99                A|154:CG2 (THR)      
            91.59                A|31:CD2 (LEU)       
            91.59                B|31:CD2 (LEU)       
            89.73                A|260:CG (MET)       
            89.73                B|260:CG (MET)       
            88.89                A|104:CD1 (LEU)      
            88.89                B|104:CD1 (LEU)      
            88.27                A|247:CD2 (LEU)      
            88.27                B|247:CD2 (LEU)      
            87.61                B|177:OE1 (GLN)      
            87.61                A|177:OE1 (GLN)      
            87.29                B|260:CE (MET)       
            87.29                A|260:CE (MET)       
            86.59                B|230:CE (LYS)       
            86.59                A|230:CE (LYS)       
            85.96                B|104:CD2 (LEU)      
            85.96                A|104:CD2 (LEU)      
            85.94                A|177:NE2 (GLN)      
            85.94                B|177:NE2 (GLN)      
            85.73                B|22:CG (LYS)        
            85.73                A|22:CG (LYS)        
            85.22                A|234:CD (LYS)       
            85.22                B|234:CD (LYS)       
            84.67                B|234:CG (LYS)       
            84.67                A|234:CG (LYS)       
            84.28                B|35:OE1 (GLN)       
            84.28                A|35:OE1 (GLN)       
            83.84                A|154:OG1 (THR)      
            83.84                B|154:OG1 (THR)      
            83.58                A|116:OE1 (GLN)      
            83.58                B|116:OE1 (GLN)      
            83.50                A|120:OD2 (ASP)      
            83.50                B|120:OD2 (ASP)      
            83.47                A|31:CD1 (LEU)       
            83.47                B|31:CD1 (LEU)       
            82.77                A|230:CD (LYS)       
            82.77                B|230:CD (LYS)       
            82.75                B|26:OE2 (GLU)       
            82.75                A|26:OE2 (GLU)       
            80.57                A|28:CD2 (LEU)       
            80.57                B|28:CD2 (LEU)       
            80.37                A|116:NE2 (GLN)      
            80.37                B|116:NE2 (GLN)      
            79.58                A|26:OE1 (GLU)       
            79.58                B|26:OE1 (GLU)       
            77.24                B|247:CB (LEU)       
            77.24                A|247:CB (LEU)       
            76.48                B|9:CG (ARG)         
            76.48                A|9:CG (ARG)         
            76.03                A|230:NZ (LYS)       
            76.03                B|230:NZ (LYS)       
            75.29                A|9:CD (ARG)         
            75.29                B|9:CD (ARG)         
            74.16                B|98:OD2 (ASP)       
            74.16                A|98:OD2 (ASP)       
            73.96                A|35:NE2 (GLN)       
            73.96                B|35:NE2 (GLN)       
            72.87                A|120:OD1 (ASP)      
            72.87                B|120:OD1 (ASP)      
            72.41                A|230:CG (LYS)       
            72.41                B|230:CG (LYS)       
            70.50                A|98:OD1 (ASP)       
            70.50                B|98:OD1 (ASP)       
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            68.29                B|22:CD (LYS)        
            68.29                A|22:CD (LYS)        
            68.13                A|9:NE (ARG)         
            68.13                B|9:NE (ARG)         
            66.93                B|234:CE (LYS)       
            66.93                A|234:CE (LYS)       
            63.45                A|9:CZ (ARG)         
            63.45                B|9:CZ (ARG)         
            62.85                B|247:CD1 (LEU)      
            62.85                A|247:CD1 (LEU)      
            61.91                B|98:CG (ASP)        
            61.91                A|98:CG (ASP)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.635
        13.1     A|186:O(HIS)        
        11.0     A|186:C(HIS)        
         9.1     A|187:CD(PRO)       
         8.5     A|187:N(PRO)        
         8.4     A|217:O(GLU)        
         8.3     A|186:CA(HIS)       
         8.0     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.5     A|185:C(THR)        
         7.4     B|215:CB(LEU)       
         7.1     A|187:CA(PRO)       
         7.1     A|215:CD2(LEU)      
         6.9     B|155:C(TRP)        
         6.5     A|86:N(ASP)         
         6.4     B|222:O(PHE)        
         6.3     A|109:CA(LEU)       
         6.3     A|186:N(HIS)        
         6.2     A|86:O(ASP)         
         6.1     A|10:CA(PRO)        
         6.0     A|87:C(PRO)         
         6.0     A|247:CD2(LEU)      
         6.0     B|187:CA(PRO)       
         6.0     A|87:CA(PRO)        
         6.0     A|85:C(ASN)         
         5.9     B|10:C(PRO)         
         5.8     B|186:CA(HIS)       
         5.7     A|87:CB(PRO)        
         5.7     A|86:OD1(ASP)       
         5.6     A|185:O(THR)        
         5.5     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.2     B|186:C(HIS)        
         5.2     B|86:N(ASP)         
         5.2     A|9:CA(ARG)         
         5.2     B|184:CG(ARG)       
         5.2     B|10:CA(PRO)        
         5.2     A|11:C(PRO)         
         5.1     A|94:CB(GLU)        
         5.1     B|215:CA(LEU)       
         5.0     A|11:CA(PRO)        
         5.0     B|12:CA(LEU)        
         5.0     B|86:CA(ASP)        
         5.0     B|109:CA(LEU)       
         4.9     B|89:CA(GLU)        
         4.8     B|216:CA(PRO)       
         4.8     B|87:CA(PRO)        
         4.7     B|156:N(ASP)        
         4.7     B|122:CB(LYS)       
         4.7     B|90:CD(PRO)        
         4.6     B|222:C(PHE)        
         4.6     B|223:CB(MET)       
         4.6     B|104:CD1(LEU)      
         4.6     B|156:CA(ASP)       
         4.5     A|58:CD1(LEU)       
         4.5     B|187:N(PRO)        
         4.5     A|247:CA(LEU)       
         4.5     A|93:C(LEU)         
         4.5     A|207:CG2(ILE)      
         4.5     A|89:CG(GLU)        
         4.4     B|85:CA(ASN)        
         4.4     A|90:CA(PRO)        
         4.4     A|90:CG(PRO)        
         4.4     A|9:O(ARG)          
         4.3     B|46:CA(TYR)        
         4.3     B|187:CD(PRO)       
         4.3     A|11:N(PRO)         
         4.3     A|46:CA(TYR)        
         4.3     A|219:N(THR)        
         4.2     A|89:CB(GLU)        
         4.2     B|9:CA(ARG)         
         4.2     A|216:C(PRO)        
         4.2     A|86:C(ASP)         
         4.2     B|218:N(GLU)        
         4.2     B|101:CA(PRO)       
         4.2     B|155:CA(TRP)       
         4.1     B|104:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     B|20:CA(LEU)        
         4.0     A|90:C(PRO)         
         4.0     A|84:C(VAL)         
         4.0     A|111:CA(LEU)       
         4.0     A|216:CD(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|11:CA(PRO)        
         4.0     B|178:CB(GLU)       
         4.0     B|114:CA(LEU)       
         4.0     B|90:C(PRO)         
         4.0     A|90:O(PRO)         
         3.9     B|219:CB(THR)       
         3.9     B|218:O(GLU)        
         3.9     B|122:N(LYS)        
         3.9     B|85:C(ASN)         
         3.9     B|185:O(THR)        
         3.9     B|46:O(TYR)         
         3.8     A|220:SD(MET)       
         3.8     B|184:NH1(ARG)      
         3.8     A|46:O(TYR)         
         3.8     B|243:CG1(VAL)      
         3.8     B|215:C(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
