 
 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      2700.19       0.572
     ANGL bond angles (degs)        6406       2.000        1.27       0.791      8008.01       1.250
     TORS split-harmonic tors       1049       0.000       23.24       1.485         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.24                  3179.46       3.031
     TRIG.onal planes (angs)         110       2.000      0.0088       0.439        42.47       0.386
     PLAN general plane (angs)       666       5.000      0.0162       0.809      2177.71       3.270
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6800.91       1.441
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5114       4.000                             31797.34
     CHIRAL (gelly semiharmon)       584       5.000                                 9.62
     SIM similarity restraint for NCS and/or TARGET                              11523.12
     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                           3.02 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   135.22 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.265  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.651       1.506      -0.145       0.039      -3.724    A|187:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.184    A|187:CA=C (PRO)
       1.406       1.336      -0.070       0.023      -3.035    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.217     121.700     -13.517       2.500      -5.407    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.089     111.000      12.911       2.700       4.782    A|186:N=CA=C (HIS)
      98.420     111.000      12.580       2.700       4.659    B|222:N=CA=C (PHE)
     133.024     121.700     -11.324       2.500      -4.529    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.919     111.000      12.081       2.700       4.475    B|218:N=CA=C (GLU)
      99.037     111.000      11.963       2.700       4.431    A|86:N=CA=C (ASP)
     128.661     117.100     -11.561       2.800      -4.129    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     136.706     127.000      -9.706       2.400      -4.044    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.218     111.600     -10.618       2.700      -3.933    B|185:CB=CA=C (THR)
     102.794     110.200       7.406       1.900       3.898    A|247:CB=CA=C (LEU)
     121.184     111.000     -10.184       2.700      -3.772    B|86:N=CA=C (ASP)
     131.116     121.700      -9.416       2.500      -3.766    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.940     121.700      -9.240       2.500      -3.696    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.061     111.000       9.939       2.700       3.681    A|93:N=CA=C (LEU)
     114.115     121.100       6.985       1.900       3.677    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.815     121.700      -9.115       2.500      -3.646    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.687     121.700      -8.987       2.500      -3.595    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.551     115.300      -8.251       2.300      -3.588    B|215:CA=CB=CG (LEU)
     101.342     111.000       9.658       2.700       3.577    B|155:N=CA=C (TRP)
     135.484     127.000      -8.484       2.400      -3.535    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.512     121.700      -8.812       2.500      -3.525    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.373     121.700      -8.673       2.500      -3.469    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.816     110.500     -10.316       3.000      -3.439    B|104:CD1=CG=CD2 (LEU)
     116.775     110.600      -6.175       1.800      -3.431    B|89:N=CA=CB (GLU)
     116.769     110.600      -6.169       1.800      -3.427    A|9:N=CA=CB (ARG)
     120.186     111.000      -9.186       2.700      -3.402    A|239:N=CA=C (ASN)
     120.145     111.000      -9.145       2.700      -3.387    B|239:N=CA=C (ASN)
     113.166     120.600       7.434       2.200       3.379    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     118.670     111.700      -6.970       2.100      -3.319    A|87:CB=CA=C (PRO)
     120.666     113.400      -7.266       2.200      -3.303    B|178:CA=CB=CG (GLU)
     119.916     111.000      -8.916       2.700      -3.302    A|147:N=CA=C (LYS)
     119.897     111.000      -8.897       2.700      -3.295    B|122:N=CA=C (LYS)
     120.599     112.100      -8.499       2.600      -3.269    A|87:N=CA=C (PRO)
     129.708     121.700      -8.008       2.500      -3.203    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.451     111.000       8.549       2.700       3.166    B|223:N=CA=C (MET)
     104.120     110.400       6.280       2.000       3.140    B|178:CB=CA=C (GLU)
     116.218     110.300      -5.918       1.900      -3.115    A|154:N=CA=CB (THR)
     119.306     111.000      -8.306       2.700      -3.076    B|186:N=CA=C (HIS)
     102.785     111.000       8.215       2.700       3.043    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.878      90.000      87.122      20.000       4.356    B|81:CA=CB=CG=CD1 (PHE)
       7.634      90.000      82.366      20.000       4.118    B|53:CA=CB=CG=CD1 (TRP)
       8.652      90.000      81.348      20.000       4.067    A|53:CA=CB=CG=CD1 (TRP)
       8.892      90.000      81.108      20.000       4.055    A|81:CA=CB=CG=CD1 (PHE)
     119.837      60.000     -59.837      15.000      -3.989    A|122:CA=CB=CG=CD (LYS)
    -119.774     -60.000      59.774      15.000       3.985    A|60:N=CA=CB=CG (MET)
     119.507      60.000     -59.507      15.000      -3.967    B|220:CA=CB=CG=SD (MET)
    -120.555    -180.000     -59.445      15.000      -3.963    B|60:N=CA=CB=CG (MET)
    -120.702    -180.000     -59.298      15.000      -3.953    A|220:N=CA=CB=CG (MET)
      12.763      90.000      77.237      20.000       3.862    A|139:CA=CB=CG=CD1 (TYR)
    -117.794     -60.000      57.794      15.000       3.853    B|31:N=CA=CB=CG (LEU)
    -117.535     -60.000      57.535      15.000       3.836    B|208:N=CA=CB=CG (LEU)
      13.474      90.000      76.526      20.000       3.826    B|139:CA=CB=CG=CD1 (TYR)
    -122.700    -180.000     -57.300      15.000      -3.820    B|58:N=CA=CB=CG (LEU)
     123.143     180.000      56.857      15.000       3.790    B|104:CA=CB=CG=CD2 (LEU)
    -123.523    -180.000     -56.477      15.000      -3.765    B|287:N=CA=CB=SG (CYS)
     116.368      60.000     -56.368      15.000      -3.758    B|289:CA=CB=CG=CD2 (LEU)
     116.338      60.000     -56.338      15.000      -3.756    A|289:CA=CB=CG=CD2 (LEU)
    -123.783    -180.000     -56.217      15.000      -3.748    B|20:N=CA=CB=CG (LEU)
    -124.571    -180.000     -55.429      15.000      -3.695    A|31:N=CA=CB=CG (LEU)
    -124.843    -180.000     -55.157      15.000      -3.677    A|287:N=CA=CB=SG (CYS)
     125.140     180.000      54.860      15.000       3.657    A|94:CA=CB=CG=CD (GLU)
    -114.072     -60.000      54.072      15.000       3.605    A|93:CA=CB=CG=CD2 (LEU)
       6.182      60.000      53.818      15.000       3.588    B|215:N=CA=CB=CG (LEU)
     126.249     180.000      53.751      15.000       3.583    B|204:CA=CB=CG1=CD1 (ILE)
    -126.714    -180.000     -53.286      15.000      -3.552    A|106:CA=CB=CG=CD (LYS)
    -126.792    -180.000     -53.208      15.000      -3.547    B|242:N=CA=CB=CG2 (THR)
    -127.510    -180.000     -52.490      15.000      -3.499    B|247:CA=CB=CG=CD2 (LEU)
     127.697     180.000      52.303      15.000       3.487    A|16:CG=CD=CE=NZ (LYS)
    -128.316    -180.000     -51.684      15.000      -3.446    A|275:CA=CB=CG=CD (ARG)
    -128.457    -180.000     -51.543      15.000      -3.436    B|275:CA=CB=CG=CD (ARG)
     111.512      60.000     -51.512      15.000      -3.434    B|154:N=CA=CB=CG2 (THR)
    -110.853     -60.000      50.853      15.000       3.390    A|206:CB=CG=CD=CE (LYS)
    -129.228    -180.000     -50.772      15.000      -3.385    A|58:N=CA=CB=CG (LEU)
    -129.239    -180.000     -50.761      15.000      -3.384    A|289:N=CA=CB=CG (LEU)
    -129.274    -180.000     -50.726      15.000      -3.382    B|22:CG=CD=CE=NZ (LYS)
    -129.467    -180.000     -50.533      15.000      -3.369    B|289:N=CA=CB=CG (LEU)
     129.560     180.000      50.440      15.000       3.363    A|111:CA=CB=CG=CD2 (LEU)
    -110.219     -60.000      50.219      15.000       3.348    B|206:CB=CG=CD=CE (LYS)
     129.870     180.000      50.130      15.000       3.342    B|111:CA=CB=CG=CD2 (LEU)
    -130.401    -180.000     -49.599      15.000      -3.307    B|9:N=CA=CB=CG (ARG)
    -130.878    -180.000     -49.122      15.000      -3.275    A|230:N=CA=CB=CG (LYS)
    -130.934    -180.000     -49.066      15.000      -3.271    A|122:N=CA=CB=CG (LYS)
     107.902      60.000     -47.902      15.000      -3.193    B|217:CA=CB=CG=CD (GLU)
    -132.174    -180.000     -47.826      15.000      -3.188    A|186:N=CA=CB=CG (HIS)
    -132.179    -180.000     -47.821      15.000      -3.188    A|12:N=CA=CB=CG (LEU)
    -132.393    -180.000     -47.607      15.000      -3.174    B|260:N=CA=CB=CG (MET)
     132.603     180.000      47.397      15.000       3.160    B|223:CB=CG=SD=CE (MET)
     107.238      60.000     -47.238      15.000      -3.149    A|201:CG=CD=CE=NZ (LYS)
    -106.906     -60.000      46.906      15.000       3.127    A|184:CB=CG=CD=NE (ARG)
     106.520      60.000     -46.520      15.000      -3.101    B|201:CG=CD=CE=NZ (LYS)
     133.789     180.000      46.211      15.000       3.081    A|204:CA=CB=CG1=CD1 (ILE)
    -105.387     -60.000      45.387      15.000       3.026    A|209:N=CA=CB=CG (GLU)
    -105.226     -60.000      45.226      15.000       3.015    B|181:N=CA=CB=CG (GLU)
    -134.840    -180.000     -45.160      15.000      -3.011    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
       0.085       0.020       4.227    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
       2.392       3.270       0.878       0.200       4.388    A|185:C(THR)=A|186:O(HIS)
       3.070       3.870       0.800       0.200       3.998    B|215:CB(LEU)=B|216:CA(PRO)
       2.764       3.520       0.756       0.200       3.781    B|184:CG=NH1 (ARG)
       2.434       3.190       0.756       0.200       3.779    A|186:O(HIS)=A|187:CD(PRO)
       2.859       3.590       0.731       0.200       3.656    A|111:CA=CD1 (LEU)
       2.710       3.440       0.730       0.200       3.650    B|222:O(PHE)=B|223:CB(MET)
       2.862       3.590       0.728       0.200       3.638    B|111:CA=CD1 (LEU)
       2.745       3.440       0.695       0.200       3.476    A|93:O(LEU)=A|94:CB(GLU)
       3.167       3.860       0.693       0.200       3.465    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.577       3.270       0.693       0.200       3.463    A|86:O(ASP)=A|87:C(PRO)
       2.855       3.540       0.685       0.200       3.425    B|122:CB=CE (LYS)
       3.182       3.860       0.678       0.200       3.392    A|215:CD2(LEU)=A|220:CG(MET)
       2.800       3.470       0.670       0.200       3.350    B|218:O(GLU)=B|219:CB(THR)
       2.606       3.270       0.664       0.200       3.320    A|216:C(PRO)=A|217:O(GLU)
       3.232       3.880       0.648       0.200       3.241    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.905       3.550       0.645       0.200       3.225    B|86:N(ASP)=B|87:CA(PRO)
       2.946       3.590       0.644       0.200       3.219    A|289:CA=CD1 (LEU)
       2.951       3.590       0.639       0.200       3.193    B|289:CA=CD1 (LEU)
       2.939       3.570       0.631       0.200       3.155    B|18:CA(VAL)=B|19:CD(PRO)
       2.960       3.590       0.630       0.200       3.148    B|31:CA=CD2 (LEU)
       3.197       3.820       0.623       0.200       3.117    A|215:CD2(LEU)=A|220:SD(MET)
       2.417       3.040       0.623       0.200       3.113    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)
       2.974       3.590       0.616       0.200       3.078    B|104:CA=CD1 (LEU)
       2.978       3.590       0.612       0.200       3.059    B|12:CA=CD2 (LEU)
       2.856       3.460       0.604       0.200       3.022    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)
             4.78                A|7:C (THR)          
             4.58                A|156:N (ASP)        
             4.50                B|156:N (ASP)        
             4.49                A|21:O (ILE)         
             4.03                A|28:CG (LEU)        
             3.95                B|28:CG (LEU)        
             3.62                B|10:CG (PRO)        
             3.52                B|61:CD1 (ILE)       
             3.49                A|61:CD1 (ILE)       
             3.40                A|10:CG (PRO)        
             3.21                A|21:CG2 (ILE)       
             3.07                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)        
            96.32                A|28:CD1 (LEU)       
            96.32                B|28:CD1 (LEU)       
            95.58                B|35:CG (GLN)        
            95.58                A|35:CG (GLN)        
            94.00                B|154:CG2 (THR)      
            94.00                A|154:CG2 (THR)      
            91.72                A|31:CD2 (LEU)       
            91.72                B|31:CD2 (LEU)       
            89.76                A|260:CG (MET)       
            89.76                B|260:CG (MET)       
            88.88                A|104:CD1 (LEU)      
            88.88                B|104:CD1 (LEU)      
            88.04                A|247:CD2 (LEU)      
            88.04                B|247:CD2 (LEU)      
            87.62                A|177:OE1 (GLN)      
            87.62                B|177:OE1 (GLN)      
            87.26                B|260:CE (MET)       
            87.26                A|260:CE (MET)       
            86.65                A|230:CE (LYS)       
            86.65                B|230:CE (LYS)       
            85.94                B|104:CD2 (LEU)      
            85.94                A|104:CD2 (LEU)      
            85.93                A|177:NE2 (GLN)      
            85.93                B|177:NE2 (GLN)      
            85.77                B|22:CG (LYS)        
            85.77                A|22:CG (LYS)        
            85.20                A|234:CD (LYS)       
            85.20                B|234:CD (LYS)       
            84.56                A|234:CG (LYS)       
            84.56                B|234:CG (LYS)       
            84.07                A|35:OE1 (GLN)       
            84.07                B|35:OE1 (GLN)       
            83.87                B|154:OG1 (THR)      
            83.87                A|154:OG1 (THR)      
            83.54                B|116:OE1 (GLN)      
            83.54                A|116:OE1 (GLN)      
            83.25                A|31:CD1 (LEU)       
            83.25                B|31:CD1 (LEU)       
            83.10                B|120:OD2 (ASP)      
            83.10                A|120:OD2 (ASP)      
            82.79                B|26:OE2 (GLU)       
            82.79                A|26:OE2 (GLU)       
            82.75                A|230:CD (LYS)       
            82.75                B|230:CD (LYS)       
            80.56                A|28:CD2 (LEU)       
            80.56                B|28:CD2 (LEU)       
            80.10                A|116:NE2 (GLN)      
            80.10                B|116:NE2 (GLN)      
            79.56                A|26:OE1 (GLU)       
            79.56                B|26:OE1 (GLU)       
            76.56                A|9:CG (ARG)         
            76.56                B|9:CG (ARG)         
            76.39                B|247:CB (LEU)       
            76.39                A|247:CB (LEU)       
            75.95                A|230:NZ (LYS)       
            75.95                B|230:NZ (LYS)       
            75.45                A|9:CD (ARG)         
            75.45                B|9:CD (ARG)         
            73.97                B|98:OD2 (ASP)       
            73.97                A|98:OD2 (ASP)       
            73.95                A|35:NE2 (GLN)       
            73.95                B|35:NE2 (GLN)       
            72.42                B|120:OD1 (ASP)      
            72.42                A|120:OD1 (ASP)      
            72.42                A|230:CG (LYS)       
            72.42                B|230:CG (LYS)       
            70.39                A|98:OD1 (ASP)       
            70.39                B|98:OD1 (ASP)       
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            67.89                B|22:CD (LYS)        
            67.89                A|22:CD (LYS)        
            67.82                A|9:NE (ARG)         
            67.82                B|9:NE (ARG)         
            66.95                A|234:CE (LYS)       
            66.95                B|234:CE (LYS)       
            63.29                A|9:CZ (ARG)         
            63.29                B|9:CZ (ARG)         
            61.58                B|247:CD1 (LEU)      
            61.58                A|247:CD1 (LEU)      
            61.26                A|98:CG (ASP)        
            61.26                B|98:CG (ASP)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.621
        13.1     A|186:O(HIS)        
        10.9     A|186:C(HIS)        
         9.1     A|187:CD(PRO)       
         8.5     A|187:N(PRO)        
         8.3     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)      
         7.0     B|155:C(TRP)        
         6.5     A|86:N(ASP)         
         6.4     B|222:O(PHE)        
         6.3     A|186:N(HIS)        
         6.3     A|109:CA(LEU)       
         6.2     A|86:O(ASP)         
         6.1     A|10:CA(PRO)        
         6.1     B|187:CA(PRO)       
         6.0     A|87:C(PRO)         
         6.0     A|247:CD2(LEU)      
         6.0     A|85:C(ASN)         
         6.0     A|87:CA(PRO)        
         6.0     B|10:C(PRO)         
         5.8     B|186:CA(HIS)       
         5.7     A|87:CB(PRO)        
         5.6     A|86:OD1(ASP)       
         5.6     A|187:C(PRO)        
         5.5     A|185:O(THR)        
         5.3     A|93:O(LEU)         
         5.2     A|9:CA(ARG)         
         5.2     B|10:CA(PRO)        
         5.2     B|86:N(ASP)         
         5.2     B|186:C(HIS)        
         5.2     B|184:CG(ARG)       
         5.1     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|109:CA(LEU)       
         5.0     B|12:CA(LEU)        
         5.0     B|86:CA(ASP)        
         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|187:N(PRO)        
         4.6     B|156:CA(ASP)       
         4.6     A|58:CD1(LEU)       
         4.5     A|93:C(LEU)         
         4.5     A|207:CG2(ILE)      
         4.5     A|247:CA(LEU)       
         4.4     B|85:CA(ASN)        
         4.4     A|89:CG(GLU)        
         4.4     A|90:CA(PRO)        
         4.4     B|187:CD(PRO)       
         4.4     A|9:O(ARG)          
         4.4     B|46:CA(TYR)        
         4.3     A|11:N(PRO)         
         4.3     A|90:CG(PRO)        
         4.3     A|46:CA(TYR)        
         4.3     A|219:N(THR)        
         4.2     A|89:CB(GLU)        
         4.2     A|216:C(PRO)        
         4.2     A|86:C(ASP)         
         4.2     B|9:CA(ARG)         
         4.2     B|218:N(GLU)        
         4.2     B|155:CA(TRP)       
         4.2     B|101:CA(PRO)       
         4.1     B|84:C(VAL)         
         4.1     B|104:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|84:C(VAL)         
         4.1     A|90:C(PRO)         
         4.1     B|20:CA(LEU)        
         4.0     A|111:CA(LEU)       
         4.0     B|11:CA(PRO)        
         4.0     A|216:CD(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|178:CB(GLU)       
         4.0     B|114:CA(LEU)       
         3.9     B|219:CB(THR)       
         3.9     A|90:O(PRO)         
         3.9     B|90:C(PRO)         
         3.9     B|122:N(LYS)        
         3.9     B|85:C(ASN)         
         3.9     B|218:O(GLU)        
         3.9     B|46:O(TYR)         
         3.9     B|185:O(THR)        
         3.8     A|220:SD(MET)       
         3.8     A|46:O(TYR)         
         3.8     A|81:CA(PHE)        
         3.8     B|215:C(LEU)        
         3.8     B|243:CG1(VAL)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
