 
 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      2700.38       0.572
     ANGL bond angles (degs)        6406       2.000        1.27       0.796      8109.14       1.266
     TORS split-harmonic tors       1049       0.000       23.25       1.486         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.25                  3179.99       3.031
     TRIG.onal planes (angs)         110       2.000      0.0086       0.431        40.92       0.372
     PLAN general plane (angs)       666       5.000      0.0161       0.803      2149.16       3.227
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6784.29       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5108       4.000                             31624.60
     CHIRAL (gelly semiharmon)       584       5.000                                 7.86
     SIM similarity restraint for NCS and/or TARGET                              11159.54
     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                           3.01 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   135.40 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.273  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.665       1.506      -0.159       0.039      -4.076    A|187:CB=CG (PRO)
       1.406       1.336      -0.070       0.023      -3.030    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.403     121.700     -13.703       2.500      -5.481    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.204     111.000      12.796       2.700       4.739    A|186:N=CA=C (HIS)
      98.341     111.000      12.659       2.700       4.688    B|222:N=CA=C (PHE)
     133.370     121.700     -11.670       2.500      -4.668    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.772     111.000      12.228       2.700       4.529    A|86:N=CA=C (ASP)
      99.091     111.000      11.909       2.700       4.411    B|218:N=CA=C (GLU)
     128.407     117.100     -11.307       2.800      -4.038    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     136.529     127.000      -9.529       2.400      -3.970    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     124.255     115.300      -8.955       2.300      -3.894    B|215:CA=CB=CG (LEU)
     122.095     111.600     -10.495       2.700      -3.887    B|185:CB=CA=C (THR)
     102.952     110.200       7.248       1.900       3.815    A|247:CB=CA=C (LEU)
     131.080     121.700      -9.380       2.500      -3.752    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.006     121.700      -9.306       2.500      -3.722    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     114.157     121.100       6.943       1.900       3.654    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.255     111.000       9.745       2.700       3.609    B|155:N=CA=C (TRP)
     130.692     121.700      -8.992       2.500      -3.597    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.246     110.500     -10.746       3.000      -3.582    B|104:CD1=CG=CD2 (LEU)
     130.615     121.700      -8.915       2.500      -3.566    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.420     111.000       9.580       2.700       3.548    A|93:N=CA=C (LEU)
     130.447     121.700      -8.747       2.500      -3.499    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.266     121.700      -8.566       2.500      -3.427    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.251     111.000      -9.251       2.700      -3.426    B|186:N=CA=C (HIS)
     120.199     111.000      -9.199       2.700      -3.407    B|239:N=CA=C (ASN)
     120.140     111.000      -9.140       2.700      -3.385    A|239:N=CA=C (ASN)
     120.136     111.000      -9.136       2.700      -3.384    A|147:N=CA=C (LYS)
     116.631     110.600      -6.031       1.800      -3.351    A|9:N=CA=CB (ARG)
     119.848     111.000      -8.848       2.700      -3.277    B|86:N=CA=C (ASP)
     119.783     111.000      -8.783       2.700      -3.253    B|122:N=CA=C (LYS)
     118.525     111.700      -6.825       2.100      -3.250    A|87:CB=CA=C (PRO)
     120.525     113.400      -7.125       2.200      -3.239    B|178:CA=CB=CG (GLU)
     113.505     120.600       7.095       2.200       3.225    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     129.754     121.700      -8.054       2.500      -3.222    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     126.085     117.100      -8.985       2.800      -3.209    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     122.589     115.300      -7.289       2.300      -3.169    B|247:CA=CB=CG (LEU)
     104.068     110.400       6.332       2.000       3.166    B|178:CB=CA=C (GLU)
     116.286     110.300      -5.986       1.900      -3.150    A|154:N=CA=CB (THR)
     116.245     110.600      -5.645       1.800      -3.136    B|89:N=CA=CB (GLU)
     102.554     111.000       8.446       2.700       3.128    B|223:N=CA=C (MET)
     104.140     112.100       7.960       2.600       3.062    A|216:N=CA=C (PRO)
     120.048     112.100      -7.948       2.600      -3.057    A|87:N=CA=C (PRO)
     102.763     111.000       8.237       2.700       3.051    B|46:N=CA=C (TYR)
     129.255     121.700      -7.555       2.500      -3.022    A|117:C(THR)=A|118:N(LEU)=A|118:CA(LEU)
     120.612     113.100      -7.512       2.500      -3.005    B|88:N=CA=C (GLY)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.822      90.000      87.178      20.000       4.359    B|81:CA=CB=CG=CD1 (PHE)
       7.681      90.000      82.319      20.000       4.116    B|53:CA=CB=CG=CD1 (TRP)
       8.667      90.000      81.333      20.000       4.067    A|53:CA=CB=CG=CD1 (TRP)
       8.714      90.000      81.286      20.000       4.064    A|81:CA=CB=CG=CD1 (PHE)
     119.886      60.000     -59.886      15.000      -3.992    B|220:CA=CB=CG=SD (MET)
    -120.302    -180.000     -59.698      15.000      -3.980    B|60:N=CA=CB=CG (MET)
    -119.696     -60.000      59.696      15.000       3.980    A|60:N=CA=CB=CG (MET)
    -120.897    -180.000     -59.103      15.000      -3.940    A|220:N=CA=CB=CG (MET)
     118.772      60.000     -58.772      15.000      -3.918    A|122:CA=CB=CG=CD (LYS)
      12.445      90.000      77.555      20.000       3.878    A|139:CA=CB=CG=CD1 (TYR)
    -122.144    -180.000     -57.856      15.000      -3.857    B|58:N=CA=CB=CG (LEU)
      13.139      90.000      76.861      20.000       3.843    B|139:CA=CB=CG=CD1 (TYR)
    -117.552     -60.000      57.552      15.000       3.837    B|208:N=CA=CB=CG (LEU)
    -117.387     -60.000      57.387      15.000       3.826    B|31:N=CA=CB=CG (LEU)
    -122.639    -180.000     -57.361      15.000      -3.824    B|20:N=CA=CB=CG (LEU)
     117.217      60.000     -57.217      15.000      -3.814    B|289:CA=CB=CG=CD2 (LEU)
     117.011      60.000     -57.011      15.000      -3.801    A|289:CA=CB=CG=CD2 (LEU)
    -123.730    -180.000     -56.270      15.000      -3.751    B|247:CA=CB=CG=CD2 (LEU)
    -123.749    -180.000     -56.251      15.000      -3.750    B|287:N=CA=CB=SG (CYS)
     124.236     180.000      55.764      15.000       3.718    B|104:CA=CB=CG=CD2 (LEU)
     124.620     180.000      55.380      15.000       3.692    A|94:CA=CB=CG=CD (GLU)
    -124.700    -180.000     -55.300      15.000      -3.687    A|287:N=CA=CB=SG (CYS)
    -115.011     -60.000      55.011      15.000       3.667    A|93:CA=CB=CG=CD2 (LEU)
    -125.317    -180.000     -54.683      15.000      -3.646    A|31:N=CA=CB=CG (LEU)
    -126.619    -180.000     -53.381      15.000      -3.559    B|242:N=CA=CB=CG2 (THR)
       7.105      60.000      52.895      15.000       3.526    B|215:N=CA=CB=CG (LEU)
    -127.184    -180.000     -52.816      15.000      -3.521    A|106:CA=CB=CG=CD (LYS)
     127.807     180.000      52.193      15.000       3.480    A|16:CG=CD=CE=NZ (LYS)
    -128.001    -180.000     -51.999      15.000      -3.467    B|22:CG=CD=CE=NZ (LYS)
    -128.121    -180.000     -51.879      15.000      -3.459    A|275:CA=CB=CG=CD (ARG)
    -128.281    -180.000     -51.719      15.000      -3.448    B|275:CA=CB=CG=CD (ARG)
    -128.586    -180.000     -51.414      15.000      -3.428    A|58:N=CA=CB=CG (LEU)
     111.079      60.000     -51.079      15.000      -3.405    B|154:N=CA=CB=CG2 (THR)
    -110.712     -60.000      50.712      15.000       3.381    A|206:CB=CG=CD=CE (LYS)
     129.372     180.000      50.628      15.000       3.375    A|204:CA=CB=CG1=CD1 (ILE)
     129.390     180.000      50.610      15.000       3.374    A|111:CA=CB=CG=CD2 (LEU)
    -110.476     -60.000      50.476      15.000       3.365    B|206:CB=CG=CD=CE (LYS)
    -129.642    -180.000     -50.358      15.000      -3.357    A|289:N=CA=CB=CG (LEU)
     129.833     180.000      50.167      15.000       3.344    B|111:CA=CB=CG=CD2 (LEU)
    -129.862    -180.000     -50.138      15.000      -3.343    B|289:N=CA=CB=CG (LEU)
    -129.959    -180.000     -50.041      15.000      -3.336    A|122:N=CA=CB=CG (LYS)
    -130.295    -180.000     -49.705      15.000      -3.314    B|9:N=CA=CB=CG (ARG)
     131.052     180.000      48.948      15.000       3.263    A|22:CB=CG=CD=CE (LYS)
     131.737     180.000      48.263      15.000       3.218    B|204:CA=CB=CG1=CD1 (ILE)
     132.154     180.000      47.846      15.000       3.190    B|223:CB=CG=SD=CE (MET)
    -132.185    -180.000     -47.815      15.000      -3.188    A|12:N=CA=CB=CG (LEU)
     107.677      60.000     -47.677      15.000      -3.178    A|201:CG=CD=CE=NZ (LYS)
    -132.510    -180.000     -47.490      15.000      -3.166    A|186:N=CA=CB=CG (HIS)
     107.308      60.000     -47.308      15.000      -3.154    B|201:CG=CD=CE=NZ (LYS)
    -132.699    -180.000     -47.301      15.000      -3.153    B|260:N=CA=CB=CG (MET)
     106.912      60.000     -46.912      15.000      -3.127    B|217:CA=CB=CG=CD (GLU)
    -133.814    -180.000     -46.186      15.000      -3.079    A|230:N=CA=CB=CG (LYS)
    -105.720     -60.000      45.720      15.000       3.048    A|184:CB=CG=CD=NE (ARG)
    -105.541     -60.000      45.541      15.000       3.036    A|209:N=CA=CB=CG (GLU)
    -134.647    -180.000     -45.353      15.000      -3.024    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
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.404       3.270       0.866       0.200       4.331    A|185:C(THR)=A|186:O(HIS)
       3.073       3.870       0.797       0.200       3.987    B|215:CB(LEU)=B|216:CA(PRO)
       2.439       3.190       0.751       0.200       3.754    A|186:O(HIS)=A|187:CD(PRO)
       2.779       3.520       0.741       0.200       3.706    B|184:CG=NH1 (ARG)
       2.863       3.590       0.727       0.200       3.634    A|111:CA=CD1 (LEU)
       2.868       3.590       0.722       0.200       3.612    B|111:CA=CD1 (LEU)
       2.719       3.440       0.721       0.200       3.607    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)
       3.166       3.860       0.694       0.200       3.468    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.748       3.440       0.692       0.200       3.462    A|93:O(LEU)=A|94:CB(GLU)
       2.871       3.540       0.669       0.200       3.343    B|122:CB=CE (LYS)
       3.192       3.860       0.668       0.200       3.340    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)
       2.612       3.270       0.658       0.200       3.289    A|216:C(PRO)=A|217:O(GLU)
       2.899       3.550       0.651       0.200       3.256    B|86:N(ASP)=B|87:CA(PRO)
       3.229       3.880       0.651       0.200       3.254    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.949       3.590       0.641       0.200       3.204    A|289:CA=CD1 (LEU)
       2.951       3.590       0.639       0.200       3.195    B|31:CA=CD2 (LEU)
       2.955       3.590       0.635       0.200       3.175    B|289:CA=CD1 (LEU)
       2.972       3.590       0.618       0.200       3.090    B|104:CA=CD1 (LEU)
       2.960       3.570       0.610       0.200       3.052    B|18:CA(VAL)=B|19:CD(PRO)
       2.432       3.040       0.608       0.200       3.042    A|185:O(THR)=A|186:O(HIS)
       2.964       3.570       0.606       0.200       3.030    A|86:CA(ASP)=A|87:CD(PRO)
       3.214       3.820       0.606       0.200       3.029    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)          
             4.56                A|156:N (ASP)        
             4.52                A|21:O (ILE)         
             4.49                B|156:N (ASP)        
             4.29                A|28:CG (LEU)        
             4.21                B|28:CG (LEU)        
             4.09                A|204:CD1 (ILE)      
             4.08                B|204:CD1 (ILE)      
             3.50                B|10:CG (PRO)        
             3.35                A|10:CG (PRO)        
             3.32                A|7:O (THR)          
             3.15                A|21:CG2 (ILE)       
             3.02                A|247:CB (LEU)       
 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|28:CD1 (LEU)       
            96.09                A|28:CD1 (LEU)       
            96.04                B|35:CG (GLN)        
            96.04                A|35:CG (GLN)        
            94.02                A|154:CG2 (THR)      
            94.02                B|154:CG2 (THR)      
            92.69                A|31:CD2 (LEU)       
            92.69                B|31:CD2 (LEU)       
            89.89                A|260:CG (MET)       
            89.89                B|260:CG (MET)       
            88.80                A|104:CD1 (LEU)      
            88.80                B|104:CD1 (LEU)      
            87.71                A|177:OE1 (GLN)      
            87.71                B|177:OE1 (GLN)      
            87.04                B|260:CE (MET)       
            87.04                A|260:CE (MET)       
            86.41                A|230:CE (LYS)       
            86.41                B|230:CE (LYS)       
            86.01                B|22:CG (LYS)        
            86.01                A|22:CG (LYS)        
            85.84                A|104:CD2 (LEU)      
            85.84                B|104:CD2 (LEU)      
            85.82                A|247:CD2 (LEU)      
            85.82                B|247:CD2 (LEU)      
            85.81                B|177:NE2 (GLN)      
            85.81                A|177:NE2 (GLN)      
            84.81                A|234:CD (LYS)       
            84.81                B|234:CD (LYS)       
            84.07                A|154:OG1 (THR)      
            84.07                B|154:OG1 (THR)      
            83.92                B|234:CG (LYS)       
            83.92                A|234:CG (LYS)       
            83.03                A|26:OE2 (GLU)       
            83.03                B|26:OE2 (GLU)       
            82.87                A|116:OE1 (GLN)      
            82.87                B|116:OE1 (GLN)      
            82.49                A|230:CD (LYS)       
            82.49                B|230:CD (LYS)       
            82.42                B|35:OE1 (GLN)       
            82.42                A|35:OE1 (GLN)       
            81.89                B|31:CD1 (LEU)       
            81.89                A|31:CD1 (LEU)       
            81.34                A|28:CD2 (LEU)       
            81.34                B|28:CD2 (LEU)       
            79.43                A|26:OE1 (GLU)       
            79.43                B|26:OE1 (GLU)       
            78.89                B|120:OD2 (ASP)      
            78.89                A|120:OD2 (ASP)      
            78.64                B|116:NE2 (GLN)      
            78.64                A|116:NE2 (GLN)      
            77.15                A|9:CG (ARG)         
            77.15                B|9:CG (ARG)         
            76.51                B|9:CD (ARG)         
            76.51                A|9:CD (ARG)         
            74.98                A|230:NZ (LYS)       
            74.98                B|230:NZ (LYS)       
            73.90                B|35:NE2 (GLN)       
            73.90                A|35:NE2 (GLN)       
            72.45                A|230:CG (LYS)       
            72.45                B|230:CG (LYS)       
            71.34                B|120:OD1 (ASP)      
            71.34                A|120:OD1 (ASP)      
            71.21                B|98:OD2 (ASP)       
            71.21                A|98:OD2 (ASP)       
            69.10                A|23:CE1 (TYR)       
            69.10                B|23:CE1 (TYR)       
            68.56                B|98:OD1 (ASP)       
            68.56                A|98:OD1 (ASP)       
            67.23                B|234:CE (LYS)       
            67.23                A|234:CE (LYS)       
            65.14                A|247:CB (LEU)       
            65.14                B|247:CB (LEU)       
            63.96                A|9:NE (ARG)         
            63.96                B|9:NE (ARG)         
            63.73                B|22:CD (LYS)        
            63.73                A|22:CD (LYS)        
            61.75                A|9:CZ (ARG)         
            61.75                B|9:CZ (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.620
        12.8     A|186:O(HIS)        
        10.5     A|186:C(HIS)        
         8.7     A|187:CD(PRO)       
         8.3     A|187:N(PRO)        
         8.2     A|186:CA(HIS)       
         8.1     A|86:CA(ASP)        
         7.8     A|217:O(GLU)        
         7.6     A|10:C(PRO)         
         7.2     A|185:C(THR)        
         7.1     B|215:CB(LEU)       
         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     B|187:CA(PRO)       
         6.0     A|87:CA(PRO)        
         6.0     A|87:C(PRO)         
         5.9     A|85:C(ASN)         
         5.9     B|186:CA(HIS)       
         5.9     A|247:CD2(LEU)      
         5.7     A|87:CB(PRO)        
         5.5     B|215:CA(LEU)       
         5.5     A|86:OD1(ASP)       
         5.3     A|187:C(PRO)        
         5.3     B|10:CA(PRO)        
         5.3     A|93:O(LEU)         
         5.3     A|185:O(THR)        
         5.2     A|9:CA(ARG)         
         5.1     A|11:C(PRO)         
         5.0     B|86:CA(ASP)        
         5.0     A|11:CA(PRO)        
         5.0     B|184:CG(ARG)       
         5.0     B|109:CA(LEU)       
         4.9     B|12:CA(LEU)        
         4.9     A|94:CB(GLU)        
         4.7     B|216:CA(PRO)       
         4.7     B|156:N(ASP)        
         4.7     B|104:CD1(LEU)      
         4.7     B|87:CA(PRO)        
         4.7     B|89:CA(GLU)        
         4.7     B|222:C(PHE)        
         4.7     B|86:N(ASP)         
         4.6     B|156:CA(ASP)       
         4.6     B|85:CA(ASN)        
         4.6     A|58:CD1(LEU)       
         4.6     B|122:CB(LYS)       
         4.5     B|90:CD(PRO)        
         4.5     A|93:C(LEU)         
         4.5     B|186:C(HIS)        
         4.5     A|207:CG2(ILE)      
         4.5     B|223:CB(MET)       
         4.4     A|247:CA(LEU)       
         4.4     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     A|11:N(PRO)         
         4.3     A|9:O(ARG)          
         4.3     A|90:CA(PRO)        
         4.3     A|84:C(VAL)         
         4.3     B|155:CA(TRP)       
         4.2     A|89:CB(GLU)        
         4.2     A|86:C(ASP)         
         4.1     B|187:N(PRO)        
         4.1     B|187:CD(PRO)       
         4.1     A|219:N(THR)        
         4.1     A|216:C(PRO)        
         4.1     A|90:C(PRO)         
         4.1     B|101:CA(PRO)       
         4.1     B|104:CA(LEU)       
         4.1     B|218:N(GLU)        
         4.1     A|90:CG(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.0     A|101:CA(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     B|20:CA(LEU)        
         4.0     B|122:N(LYS)        
         4.0     B|114:CA(LEU)       
         4.0     A|84:CA(VAL)        
         4.0     B|11:CA(PRO)        
         4.0     B|178:CB(GLU)       
         4.0     A|216:CD(PRO)       
         3.9     A|89:CG(GLU)        
         3.9     B|9:CA(ARG)         
         3.9     B|219:CB(THR)       
         3.9     B|46:O(TYR)         
         3.9     B|90:CA(PRO)        
         3.9     A|220:SD(MET)       
         3.8     A|81:CA(PHE)        
         3.8     B|90:C(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)
