 
 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       0.537      2718.54       0.576
     ANGL bond angles (degs)        6406       2.000        1.26       0.789      7966.20       1.244
     TORS split-harmonic tors       1049       0.000       23.24       1.485         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.24                  3180.98       3.032
     TRIG.onal planes (angs)         110       2.000      0.0087       0.433        41.23       0.375
     PLAN general plane (angs)       666       5.000      0.0163       0.814      2206.30       3.313
     BCORrelations (angs*2)         4718      20.000       1.580       0.270      6862.61       1.455
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5106       4.000                             31900.87
     CHIRAL (gelly semiharmon)       584       5.000                                13.64
     SIM similarity restraint for NCS and/or TARGET                              11816.86
     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                           3.04 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   135.06 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.262  (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      -3.731    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.064     121.700     -13.364       2.500      -5.346    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.405     111.000      12.595       2.700       4.665    A|186:N=CA=C (HIS)
      98.410     111.000      12.590       2.700       4.663    B|222:N=CA=C (PHE)
      98.951     111.000      12.049       2.700       4.462    B|218:N=CA=C (GLU)
      98.976     111.000      12.024       2.700       4.453    A|86:N=CA=C (ASP)
     132.600     121.700     -10.900       2.500      -4.360    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     137.273     127.000     -10.273       2.400      -4.280    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     128.645     117.100     -11.545       2.800      -4.123    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.067     111.000     -11.067       2.700      -4.099    B|86:N=CA=C (ASP)
     122.336     111.600     -10.736       2.700      -3.976    B|185:CB=CA=C (THR)
     102.647     110.200       7.553       1.900       3.975    A|247:CB=CA=C (LEU)
     131.340     121.700      -9.640       2.500      -3.856    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.165     121.700      -9.465       2.500      -3.786    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.844     111.000      10.156       2.700       3.762    A|93:N=CA=C (LEU)
     130.928     121.700      -9.228       2.500      -3.691    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     114.144     121.100       6.956       1.900       3.661    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.688     121.700      -8.988       2.500      -3.595    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.307     111.000       9.693       2.700       3.590    B|155:N=CA=C (TRP)
     117.044     110.600      -6.444       1.800      -3.580    B|89:N=CA=CB (GLU)
     112.857     120.600       7.743       2.200       3.520    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.407     121.700      -8.707       2.500      -3.483    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.370     121.700      -8.670       2.500      -3.468    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.232     111.000      -9.232       2.700      -3.419    A|239:N=CA=C (ASN)
     120.136     111.000      -9.136       2.700      -3.384    B|239:N=CA=C (ASN)
     120.094     111.000      -9.094       2.700      -3.368    B|186:N=CA=C (HIS)
     122.998     115.300      -7.698       2.300      -3.347    B|215:CA=CB=CG (LEU)
     119.992     111.000      -8.992       2.700      -3.330    B|122:N=CA=C (LYS)
     120.446     110.500      -9.946       3.000      -3.315    B|104:CD1=CG=CD2 (LEU)
     119.933     111.000      -8.933       2.700      -3.309    A|147:N=CA=C (LYS)
     120.669     113.400      -7.269       2.200      -3.304    B|178:CA=CB=CG (GLU)
     120.686     112.100      -8.586       2.600      -3.302    A|87:N=CA=C (PRO)
     116.404     110.200      -6.204       1.900      -3.265    B|247:CB=CA=C (LEU)
     118.445     111.700      -6.745       2.100      -3.212    A|87:CB=CA=C (PRO)
     102.384     111.000       8.616       2.700       3.191    B|223:N=CA=C (MET)
     129.628     121.700      -7.928       2.500      -3.171    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.123     110.400       6.277       2.000       3.138    B|178:CB=CA=C (GLU)
     116.135     110.600      -5.535       1.800      -3.075    A|9:N=CA=CB (ARG)
     116.080     110.300      -5.780       1.900      -3.042    A|154:N=CA=CB (THR)
      99.256     102.600       3.344       1.100       3.040    A|187:N=CA=CB (PRO)
     119.197     111.000      -8.197       2.700      -3.036    B|147:N=CA=C (LYS)
     102.833     111.000       8.167       2.700       3.025    B|46:N=CA=C (TYR)
     115.914     110.200      -5.714       1.900      -3.007    B|215:CB=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.831      90.000      87.169      20.000       4.358    B|81:CA=CB=CG=CD1 (PHE)
       7.732      90.000      82.268      20.000       4.113    B|53:CA=CB=CG=CD1 (TRP)
       8.814      90.000      81.186      20.000       4.059    A|53:CA=CB=CG=CD1 (TRP)
       9.011      90.000      80.989      20.000       4.049    A|81:CA=CB=CG=CD1 (PHE)
    -119.861     -60.000      59.861      15.000       3.991    A|60:N=CA=CB=CG (MET)
     119.765      60.000     -59.765      15.000      -3.984    B|204:CA=CB=CG1=CD1 (ILE)
     120.385     180.000      59.615      15.000       3.974    A|122:CA=CB=CG=CD (LYS)
    -120.443    -180.000     -59.557      15.000      -3.970    A|220:N=CA=CB=CG (MET)
    -120.656    -180.000     -59.344      15.000      -3.956    B|60:N=CA=CB=CG (MET)
     119.312      60.000     -59.312      15.000      -3.954    B|220:CA=CB=CG=SD (MET)
      12.908      90.000      77.092      20.000       3.855    A|139:CA=CB=CG=CD1 (TYR)
    -117.435     -60.000      57.435      15.000       3.829    B|208:N=CA=CB=CG (LEU)
     122.631     180.000      57.369      15.000       3.825    B|104:CA=CB=CG=CD2 (LEU)
      13.530      90.000      76.470      20.000       3.823    B|139:CA=CB=CG=CD1 (TYR)
    -122.924    -180.000     -57.076      15.000      -3.805    B|58:N=CA=CB=CG (LEU)
    -117.069     -60.000      57.069      15.000       3.805    B|31:N=CA=CB=CG (LEU)
    -123.493    -180.000     -56.507      15.000      -3.767    B|287:N=CA=CB=SG (CYS)
     116.060      60.000     -56.060      15.000      -3.737    A|289:CA=CB=CG=CD2 (LEU)
    -123.961    -180.000     -56.039      15.000      -3.736    B|20:N=CA=CB=CG (LEU)
     115.906      60.000     -55.906      15.000      -3.727    B|289:CA=CB=CG=CD2 (LEU)
    -124.797    -180.000     -55.203      15.000      -3.680    A|287:N=CA=CB=SG (CYS)
    -125.413    -180.000     -54.587      15.000      -3.639    A|31:N=CA=CB=CG (LEU)
     125.521     180.000      54.479      15.000       3.632    A|94:CA=CB=CG=CD (GLU)
    -113.681     -60.000      53.681      15.000       3.579    A|93:CA=CB=CG=CD2 (LEU)
    -126.546    -180.000     -53.454      15.000      -3.564    A|106:CA=CB=CG=CD (LYS)
    -126.823    -180.000     -53.177      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
       7.011      60.000      52.989      15.000       3.533    B|215:N=CA=CB=CG (LEU)
     127.660     180.000      52.340      15.000       3.489    A|16:CG=CD=CE=NZ (LYS)
    -127.891    -180.000     -52.109      15.000      -3.474    A|230:N=CA=CB=CG (LYS)
     111.886      60.000     -51.886      15.000      -3.459    B|154:N=CA=CB=CG2 (THR)
    -128.409    -180.000     -51.591      15.000      -3.439    A|275:CA=CB=CG=CD (ARG)
    -128.436    -180.000     -51.564      15.000      -3.438    B|275:CA=CB=CG=CD (ARG)
    -128.945    -180.000     -51.055      15.000      -3.404    A|289:N=CA=CB=CG (LEU)
    -110.826     -60.000      50.826      15.000       3.388    A|206:CB=CG=CD=CE (LYS)
    -129.277    -180.000     -50.723      15.000      -3.382    B|289:N=CA=CB=CG (LEU)
    -129.294    -180.000     -50.706      15.000      -3.380    B|247:CA=CB=CG=CD2 (LEU)
    -129.447    -180.000     -50.553      15.000      -3.370    B|9:N=CA=CB=CG (ARG)
     129.536     180.000      50.464      15.000       3.364    A|111:CA=CB=CG=CD2 (LEU)
    -129.549    -180.000     -50.451      15.000      -3.363    A|58:N=CA=CB=CG (LEU)
    -110.116     -60.000      50.116      15.000       3.341    B|206:CB=CG=CD=CE (LYS)
     129.935     180.000      50.065      15.000       3.338    B|111:CA=CB=CG=CD2 (LEU)
    -130.004    -180.000     -49.996      15.000      -3.333    B|22:CG=CD=CE=NZ (LYS)
    -131.240    -180.000     -48.760      15.000      -3.251    A|122:N=CA=CB=CG (LYS)
    -131.920    -180.000     -48.080      15.000      -3.205    A|186:N=CA=CB=CG (HIS)
     108.014      60.000     -48.014      15.000      -3.201    B|217:CA=CB=CG=CD (GLU)
    -132.090    -180.000     -47.910      15.000      -3.194    B|260:N=CA=CB=CG (MET)
    -132.347    -180.000     -47.653      15.000      -3.177    A|12:N=CA=CB=CG (LEU)
    -107.547     -60.000      47.547      15.000       3.170    A|184:CB=CG=CD=NE (ARG)
     132.813     180.000      47.187      15.000       3.146    B|223:CB=CG=SD=CE (MET)
     107.019      60.000     -47.019      15.000      -3.135    A|201:CG=CD=CE=NZ (LYS)
     106.101      60.000     -46.101      15.000      -3.073    B|201:CG=CD=CE=NZ (LYS)
    -105.561     -60.000      45.561      15.000       3.037    B|181:N=CA=CB=CG (GLU)
    -105.382     -60.000      45.382      15.000       3.025    A|209:N=CA=CB=CG (GLU)
    -134.895    -180.000     -45.105      15.000      -3.007    A|7:N=CA=CB=CG2 (THR)
    -134.970    -180.000     -45.030      15.000      -3.002    B|184:CB=CG=CD=NE (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.084       0.020       4.200    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.060       0.020       3.003    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       4.408    A|185:C(THR)=A|186:O(HIS)
       3.066       3.870       0.804       0.200       4.019    B|215:CB(LEU)=B|216:CA(PRO)
       2.759       3.520       0.761       0.200       3.804    B|184:CG=NH1 (ARG)
       2.430       3.190       0.760       0.200       3.799    A|186:O(HIS)=A|187:CD(PRO)
       2.854       3.590       0.736       0.200       3.681    A|111:CA=CD1 (LEU)
       2.705       3.440       0.735       0.200       3.674    B|222:O(PHE)=B|223:CB(MET)
       2.860       3.590       0.730       0.200       3.649    B|111:CA=CD1 (LEU)
       2.741       3.440       0.699       0.200       3.496    A|93:O(LEU)=A|94:CB(GLU)
       2.572       3.270       0.698       0.200       3.489    A|86:O(ASP)=A|87:C(PRO)
       2.844       3.540       0.696       0.200       3.479    B|122:CB=CE (LYS)
       3.167       3.860       0.693       0.200       3.467    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.175       3.860       0.685       0.200       3.426    A|215:CD2(LEU)=A|220:CG(MET)
       2.795       3.470       0.675       0.200       3.374    B|218:O(GLU)=B|219:CB(THR)
       2.604       3.270       0.666       0.200       3.332    A|216:C(PRO)=A|217:O(GLU)
       2.906       3.570       0.664       0.200       3.321    B|18:CA(VAL)=B|19:CD(PRO)
       3.230       3.880       0.650       0.200       3.249    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.943       3.590       0.647       0.200       3.234    A|289:CA=CD1 (LEU)
       2.948       3.590       0.642       0.200       3.212    B|289:CA=CD1 (LEU)
       3.184       3.820       0.636       0.200       3.181    A|215:CD2(LEU)=A|220:SD(MET)
       2.916       3.550       0.634       0.200       3.168    B|86:N(ASP)=B|87:CA(PRO)
       2.409       3.040       0.631       0.200       3.157    A|185:O(THR)=A|186:O(HIS)
       2.960       3.590       0.630       0.200       3.148    B|31:CA=CD2 (LEU)
       2.968       3.590       0.622       0.200       3.112    B|12:CA=CD2 (LEU)
       2.843       3.460       0.617       0.200       3.083    B|185:O=CG2 (THR)
       2.956       3.570       0.614       0.200       3.070    A|86:CA(ASP)=A|87:CD(PRO)
       2.978       3.590       0.612       0.200       3.062    B|104: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)
             4.79                A|7:C (THR)          
             4.62                A|156:N (ASP)        
             4.53                B|156:N (ASP)        
             4.52                A|21:O (ILE)         
             4.16                A|204:CD1 (ILE)      
             4.12                B|204:CD1 (ILE)      
             3.66                B|61:CD1 (ILE)       
             3.64                A|61:CD1 (ILE)       
             3.44                A|28:CG (LEU)        
             3.35                B|28:CG (LEU)        
             3.23                B|31:CG (LEU)        
             3.22                A|31:CG (LEU)        
             3.19                A|21:CG2 (ILE)       
             3.16                B|10:CG (PRO)        
             3.14                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)        
            96.53                A|28:CD1 (LEU)       
            96.53                B|28:CD1 (LEU)       
            95.39                B|35:CG (GLN)        
            95.39                A|35:CG (GLN)        
            93.94                A|154:CG2 (THR)      
            93.94                B|154:CG2 (THR)      
            91.17                A|31:CD2 (LEU)       
            91.17                B|31:CD2 (LEU)       
            89.59                A|260:CG (MET)       
            89.59                B|260:CG (MET)       
            88.99                B|247:CD2 (LEU)      
            88.99                A|247:CD2 (LEU)      
            88.93                B|104:CD1 (LEU)      
            88.93                A|104:CD1 (LEU)      
            87.59                B|177:OE1 (GLN)      
            87.59                A|177:OE1 (GLN)      
            87.40                B|260:CE (MET)       
            87.40                A|260:CE (MET)       
            86.33                A|230:CE (LYS)       
            86.33                B|230:CE (LYS)       
            85.99                B|177:NE2 (GLN)      
            85.99                A|177:NE2 (GLN)      
            85.99                B|104:CD2 (LEU)      
            85.99                A|104:CD2 (LEU)      
            85.59                B|22:CG (LYS)        
            85.59                A|22:CG (LYS)        
            85.34                B|234:CD (LYS)       
            85.34                A|234:CD (LYS)       
            85.08                B|234:CG (LYS)       
            85.08                A|234:CG (LYS)       
            84.90                B|35:OE1 (GLN)       
            84.90                A|35:OE1 (GLN)       
            84.58                A|120:OD2 (ASP)      
            84.58                B|120:OD2 (ASP)      
            84.13                A|31:CD1 (LEU)       
            84.13                B|31:CD1 (LEU)       
            83.87                A|116:OE1 (GLN)      
            83.87                B|116:OE1 (GLN)      
            83.76                A|154:OG1 (THR)      
            83.76                B|154:OG1 (THR)      
            82.79                B|230:CD (LYS)       
            82.79                A|230:CD (LYS)       
            82.63                A|26:OE2 (GLU)       
            82.63                B|26:OE2 (GLU)       
            81.27                A|116:NE2 (GLN)      
            81.27                B|116:NE2 (GLN)      
            80.85                A|28:CD2 (LEU)       
            80.85                B|28:CD2 (LEU)       
            79.68                A|26:OE1 (GLU)       
            79.68                B|26:OE1 (GLU)       
            79.12                A|247:CB (LEU)       
            79.12                B|247:CB (LEU)       
            76.20                A|230:NZ (LYS)       
            76.20                B|230:NZ (LYS)       
            76.14                A|9:CG (ARG)         
            76.14                B|9:CG (ARG)         
            74.97                A|120:OD1 (ASP)      
            74.97                B|120:OD1 (ASP)      
            74.72                B|98:OD2 (ASP)       
            74.72                A|98:OD2 (ASP)       
            74.71                A|9:CD (ARG)         
            74.71                B|9:CD (ARG)         
            73.99                A|35:NE2 (GLN)       
            73.99                B|35:NE2 (GLN)       
            72.47                A|230:CG (LYS)       
            72.47                B|230:CG (LYS)       
            70.73                A|98:OD1 (ASP)       
            70.73                B|98:OD1 (ASP)       
            69.40                B|22:CD (LYS)        
            69.40                A|22:CD (LYS)        
            69.27                A|9:NE (ARG)         
            69.27                B|9:NE (ARG)         
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            66.97                A|234:CE (LYS)       
            66.97                B|234:CE (LYS)       
            66.38                B|247:CD1 (LEU)      
            66.38                A|247:CD1 (LEU)      
            63.96                A|9:CZ (ARG)         
            63.96                B|9:CZ (ARG)         
            63.88                A|98:CG (ASP)        
            63.88                B|98:CG (ASP)        
            60.93                A|28:CG (LEU)        
            60.93                B|28:CG (LEU)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.663
        13.1     A|186:O(HIS)        
        11.1     A|186:C(HIS)        
         9.1     A|187:CD(PRO)       
         8.8     A|187:N(PRO)        
         8.6     A|217:O(GLU)        
         8.2     A|186:CA(HIS)       
         7.9     A|86:CA(ASP)        
         7.5     B|215:CB(LEU)       
         7.5     A|185:C(THR)        
         7.5     A|10:C(PRO)         
         7.2     A|215:CD2(LEU)      
         7.2     A|187:CA(PRO)       
         6.9     B|155:C(TRP)        
         6.4     B|222:O(PHE)        
         6.4     A|86:O(ASP)         
         6.4     A|86:N(ASP)         
         6.3     A|109:CA(LEU)       
         6.3     B|186:CA(HIS)       
         6.2     A|186:N(HIS)        
         6.1     A|87:C(PRO)         
         6.1     A|247:CD2(LEU)      
         6.0     A|87:CA(PRO)        
         6.0     A|10:CA(PRO)        
         5.9     B|10:C(PRO)         
         5.8     A|85:C(ASN)         
         5.7     A|87:CB(PRO)        
         5.7     A|185:O(THR)        
         5.7     A|86:OD1(ASP)       
         5.7     B|187:CA(PRO)       
         5.5     B|186:C(HIS)        
         5.4     B|215:CA(LEU)       
         5.4     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.3     B|86:CA(ASP)        
         5.2     A|94:CB(GLU)        
         5.2     A|11:C(PRO)         
         5.2     B|184:CG(ARG)       
         5.2     B|86:N(ASP)         
         5.2     B|10:CA(PRO)        
         5.1     A|9:CA(ARG)         
         5.0     B|12:CA(LEU)        
         5.0     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     B|216:CA(PRO)       
         4.8     B|89:CA(GLU)        
         4.8     A|89:CG(GLU)        
         4.7     B|122:CB(LYS)       
         4.7     A|247:CA(LEU)       
         4.7     B|156:N(ASP)        
         4.7     B|90:CD(PRO)        
         4.7     B|222:C(PHE)        
         4.7     B|87:CA(PRO)        
         4.6     B|223:CB(MET)       
         4.5     B|156:CA(ASP)       
         4.5     A|58:CD1(LEU)       
         4.5     A|207:CG2(ILE)      
         4.5     A|90:CG(PRO)        
         4.5     A|93:C(LEU)         
         4.5     B|104:CD1(LEU)      
         4.5     B|85:CA(ASN)        
         4.4     A|90:CA(PRO)        
         4.4     A|89:CB(GLU)        
         4.4     A|86:C(ASP)         
         4.4     B|9:CA(ARG)         
         4.3     B|46:CA(TYR)        
         4.3     A|219:N(THR)        
         4.3     A|11:N(PRO)         
         4.3     A|46:CA(TYR)        
         4.3     A|9:O(ARG)          
         4.3     A|216:C(PRO)        
         4.2     B|187:N(PRO)        
         4.2     B|101:CA(PRO)       
         4.2     B|155:CA(TRP)       
         4.2     B|186:O(HIS)        
         4.2     B|218:N(GLU)        
         4.1     B|90:C(PRO)         
         4.1     B|187:CD(PRO)       
         4.1     B|104:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|90:O(PRO)         
         4.1     B|20:CA(LEU)        
         4.0     A|111:CA(LEU)       
         4.0     A|90:C(PRO)         
         4.0     A|216:CD(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     B|178:CB(GLU)       
         4.0     B|86:C(ASP)         
         4.0     B|218:O(GLU)        
         4.0     B|114:CA(LEU)       
         3.9     B|219:CB(THR)       
         3.9     B|243:CG1(VAL)      
         3.9     B|185:O(THR)        
         3.9     A|84:C(VAL)         
         3.9     B|11:CA(PRO)        
         3.9     B|90:CA(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|18:CA(VAL)        
         3.8     A|220:SD(MET)       
         3.8     B|122:N(LYS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
