 
 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       0.536      2711.05       0.575
     ANGL bond angles (degs)        6406       2.000        1.26       0.789      7972.43       1.245
     TORS split-harmonic tors       1049       0.000       23.24       1.485         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.24                  3180.66       3.032
     TRIG.onal planes (angs)         110       2.000      0.0087       0.435        41.59       0.378
     PLAN general plane (angs)       666       5.000      0.0162       0.812      2197.35       3.299
     BCORrelations (angs*2)         4718      20.000       1.578       0.269      6842.20       1.450
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5105       4.000                             31875.67
     CHIRAL (gelly semiharmon)       584       5.000                                12.25
     SIM similarity restraint for NCS and/or TARGET                              11734.64
     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     5.4 sigs   135.09 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      -3.714    A|187:CB=CG (PRO)
       1.585       1.524      -0.061       0.020      -3.049    A|187:CA=C (PRO)
       1.405       1.336      -0.069       0.023      -3.011    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.093     121.700     -13.393       2.500      -5.357    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.315     111.000      12.685       2.700       4.698    A|186:N=CA=C (HIS)
      98.420     111.000      12.580       2.700       4.659    B|222:N=CA=C (PHE)
      98.934     111.000      12.066       2.700       4.469    B|218:N=CA=C (GLU)
      99.023     111.000      11.977       2.700       4.436    A|86:N=CA=C (ASP)
     132.720     121.700     -11.020       2.500      -4.408    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     137.185     127.000     -10.185       2.400      -4.244    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     128.618     117.100     -11.518       2.800      -4.114    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.940     111.000     -10.940       2.700      -4.052    B|86:N=CA=C (ASP)
     122.315     111.600     -10.715       2.700      -3.968    B|185:CB=CA=C (THR)
     102.702     110.200       7.498       1.900       3.946    A|247:CB=CA=C (LEU)
     131.213     121.700      -9.513       2.500      -3.805    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.156     121.700      -9.456       2.500      -3.782    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.890     111.000      10.110       2.700       3.744    A|93:N=CA=C (LEU)
     130.923     121.700      -9.223       2.500      -3.689    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     114.192     121.100       6.908       1.900       3.636    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.680     121.700      -8.980       2.500      -3.592    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.319     111.000       9.681       2.700       3.586    B|155:N=CA=C (TRP)
     117.028     110.600      -6.428       1.800      -3.571    B|89:N=CA=CB (GLU)
     112.871     120.600       7.729       2.200       3.513    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.430     121.700      -8.730       2.500      -3.492    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.376     121.700      -8.676       2.500      -3.471    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.225     111.000      -9.225       2.700      -3.417    A|239:N=CA=C (ASN)
     123.141     115.300      -7.841       2.300      -3.409    B|215:CA=CB=CG (LEU)
     120.134     111.000      -9.134       2.700      -3.383    B|239:N=CA=C (ASN)
     120.543     110.500     -10.043       3.000      -3.348    B|104:CD1=CG=CD2 (LEU)
     120.755     112.100      -8.655       2.600      -3.329    A|87:N=CA=C (PRO)
     119.973     111.000      -8.973       2.700      -3.323    B|122:N=CA=C (LYS)
     120.685     113.400      -7.285       2.200      -3.311    B|178:CA=CB=CG (GLU)
     119.909     111.000      -8.909       2.700      -3.300    A|147:N=CA=C (LYS)
     119.886     111.000      -8.886       2.700      -3.291    B|186:N=CA=C (HIS)
     118.514     111.700      -6.814       2.100      -3.245    A|87:CB=CA=C (PRO)
     102.399     111.000       8.601       2.700       3.186    B|223:N=CA=C (MET)
     116.249     110.200      -6.049       1.900      -3.184    B|247:CB=CA=C (LEU)
     116.326     110.600      -5.726       1.800      -3.181    A|9:N=CA=CB (ARG)
     134.633     127.000      -7.633       2.400      -3.181    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     129.645     121.700      -7.945       2.500      -3.178    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.134     110.400       6.266       2.000       3.133    B|178:CB=CA=C (GLU)
     116.119     110.300      -5.819       1.900      -3.063    A|154:N=CA=CB (THR)
     102.820     111.000       8.180       2.700       3.030    B|46:N=CA=C (TYR)
     119.158     111.000      -8.158       2.700      -3.021    B|147:N=CA=C (LYS)
     115.920     110.200      -5.720       1.900      -3.011    B|215:CB=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.846      90.000      87.154      20.000       4.358    B|81:CA=CB=CG=CD1 (PHE)
       7.702      90.000      82.298      20.000       4.115    B|53:CA=CB=CG=CD1 (TRP)
       8.769      90.000      81.231      20.000       4.062    A|53:CA=CB=CG=CD1 (TRP)
       8.981      90.000      81.019      20.000       4.051    A|81:CA=CB=CG=CD1 (PHE)
    -119.838     -60.000      59.838      15.000       3.989    A|60:N=CA=CB=CG (MET)
     120.267     180.000      59.733      15.000       3.982    A|122:CA=CB=CG=CD (LYS)
    -120.512    -180.000     -59.488      15.000      -3.966    A|220:N=CA=CB=CG (MET)
    -120.637    -180.000     -59.363      15.000      -3.958    B|60:N=CA=CB=CG (MET)
     119.357      60.000     -59.357      15.000      -3.957    B|220:CA=CB=CG=SD (MET)
     121.412     180.000      58.588      15.000       3.906    B|204:CA=CB=CG1=CD1 (ILE)
      12.874      90.000      77.126      20.000       3.856    A|139:CA=CB=CG=CD1 (TYR)
    -117.463     -60.000      57.463      15.000       3.831    B|208:N=CA=CB=CG (LEU)
      13.529      90.000      76.471      20.000       3.824    B|139:CA=CB=CG=CD1 (TYR)
    -117.311     -60.000      57.311      15.000       3.821    B|31:N=CA=CB=CG (LEU)
     122.737     180.000      57.263      15.000       3.818    B|104:CA=CB=CG=CD2 (LEU)
    -122.879    -180.000     -57.121      15.000      -3.808    B|58:N=CA=CB=CG (LEU)
    -123.493    -180.000     -56.507      15.000      -3.767    B|287:N=CA=CB=SG (CYS)
     116.126      60.000     -56.126      15.000      -3.742    A|289:CA=CB=CG=CD2 (LEU)
    -123.971    -180.000     -56.029      15.000      -3.735    B|20:N=CA=CB=CG (LEU)
     116.002      60.000     -56.002      15.000      -3.733    B|289:CA=CB=CG=CD2 (LEU)
    -124.817    -180.000     -55.183      15.000      -3.679    A|287:N=CA=CB=SG (CYS)
    -125.131    -180.000     -54.869      15.000      -3.658    A|31:N=CA=CB=CG (LEU)
     125.426     180.000      54.574      15.000       3.638    A|94:CA=CB=CG=CD (GLU)
    -113.765     -60.000      53.765      15.000       3.584    A|93:CA=CB=CG=CD2 (LEU)
    -126.580    -180.000     -53.420      15.000      -3.561    A|106:CA=CB=CG=CD (LYS)
       6.773      60.000      53.227      15.000       3.548    B|215:N=CA=CB=CG (LEU)
    -126.818    -180.000     -53.182      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
     127.667     180.000      52.333      15.000       3.489    A|16:CG=CD=CE=NZ (LYS)
     111.793      60.000     -51.793      15.000      -3.453    B|154:N=CA=CB=CG2 (THR)
    -128.389    -180.000     -51.611      15.000      -3.441    A|275:CA=CB=CG=CD (ARG)
    -128.453    -180.000     -51.547      15.000      -3.436    B|275:CA=CB=CG=CD (ARG)
    -128.660    -180.000     -51.340      15.000      -3.423    A|230:N=CA=CB=CG (LYS)
    -128.900    -180.000     -51.100      15.000      -3.407    B|247:CA=CB=CG=CD2 (LEU)
    -129.021    -180.000     -50.979      15.000      -3.399    A|289:N=CA=CB=CG (LEU)
    -110.840     -60.000      50.840      15.000       3.389    A|206:CB=CG=CD=CE (LYS)
    -129.315    -180.000     -50.685      15.000      -3.379    B|289:N=CA=CB=CG (LEU)
    -129.474    -180.000     -50.526      15.000      -3.368    A|58:N=CA=CB=CG (LEU)
     129.553     180.000      50.447      15.000       3.363    A|111:CA=CB=CG=CD2 (LEU)
    -129.739    -180.000     -50.261      15.000      -3.351    B|9:N=CA=CB=CG (ARG)
    -129.833    -180.000     -50.167      15.000      -3.344    B|22:CG=CD=CE=NZ (LYS)
    -110.135     -60.000      50.135      15.000       3.342    B|206:CB=CG=CD=CE (LYS)
     129.921     180.000      50.079      15.000       3.339    B|111:CA=CB=CG=CD2 (LEU)
    -131.182    -180.000     -48.818      15.000      -3.255    A|122:N=CA=CB=CG (LYS)
     108.025      60.000     -48.025      15.000      -3.202    B|217:CA=CB=CG=CD (GLU)
    -131.975    -180.000     -48.025      15.000      -3.202    A|186:N=CA=CB=CG (HIS)
    -132.165    -180.000     -47.835      15.000      -3.189    B|260:N=CA=CB=CG (MET)
    -132.291    -180.000     -47.709      15.000      -3.181    A|12:N=CA=CB=CG (LEU)
    -107.411     -60.000      47.411      15.000       3.161    A|184:CB=CG=CD=NE (ARG)
     132.766     180.000      47.234      15.000       3.149    B|223:CB=CG=SD=CE (MET)
     107.070      60.000     -47.070      15.000      -3.138    A|201:CG=CD=CE=NZ (LYS)
     106.196      60.000     -46.196      15.000      -3.080    B|201:CG=CD=CE=NZ (LYS)
    -105.485     -60.000      45.485      15.000       3.032    B|181:N=CA=CB=CG (GLU)
    -105.376     -60.000      45.376      15.000       3.025    A|209:N=CA=CB=CG (GLU)
    -134.885    -180.000     -45.115      15.000      -3.008    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       4.208    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
       2.389       3.270       0.881       0.200       4.404    A|185:C(THR)=A|186:O(HIS)
       3.067       3.870       0.803       0.200       4.015    B|215:CB(LEU)=B|216:CA(PRO)
       2.761       3.520       0.759       0.200       3.797    B|184:CG=NH1 (ARG)
       2.431       3.190       0.759       0.200       3.793    A|186:O(HIS)=A|187:CD(PRO)
       2.855       3.590       0.735       0.200       3.675    A|111:CA=CD1 (LEU)
       2.706       3.440       0.734       0.200       3.668    B|222:O(PHE)=B|223:CB(MET)
       2.861       3.590       0.729       0.200       3.646    B|111:CA=CD1 (LEU)
       2.742       3.440       0.698       0.200       3.490    A|93:O(LEU)=A|94:CB(GLU)
       2.574       3.270       0.696       0.200       3.481    A|86:O(ASP)=A|87:C(PRO)
       2.847       3.540       0.693       0.200       3.466    B|122:CB=CE (LYS)
       3.167       3.860       0.693       0.200       3.464    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.177       3.860       0.683       0.200       3.417    A|215:CD2(LEU)=A|220:CG(MET)
       2.796       3.470       0.674       0.200       3.368    B|218:O(GLU)=B|219:CB(THR)
       2.604       3.270       0.666       0.200       3.329    A|216:C(PRO)=A|217:O(GLU)
       2.915       3.570       0.655       0.200       3.277    B|18:CA(VAL)=B|19:CD(PRO)
       3.231       3.880       0.649       0.200       3.246    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.944       3.590       0.646       0.200       3.230    A|289:CA=CD1 (LEU)
       2.949       3.590       0.641       0.200       3.207    B|289:CA=CD1 (LEU)
       2.913       3.550       0.637       0.200       3.183    B|86:N(ASP)=B|87:CA(PRO)
       3.187       3.820       0.633       0.200       3.165    A|215:CD2(LEU)=A|220:SD(MET)
       2.411       3.040       0.629       0.200       3.147    A|185:O(THR)=A|186:O(HIS)
       2.961       3.590       0.629       0.200       3.146    B|31:CA=CD2 (LEU)
       2.970       3.590       0.620       0.200       3.100    B|12:CA=CD2 (LEU)
       2.954       3.570       0.616       0.200       3.081    A|86:CA(ASP)=A|87:CD(PRO)
       2.846       3.460       0.614       0.200       3.070    B|185:O=CG2 (THR)
       2.977       3.590       0.613       0.200       3.066    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)
             4.80                A|7:C (THR)          
             4.62                A|156:N (ASP)        
             4.53                B|156:N (ASP)        
             4.51                A|21:O (ILE)         
             4.16                A|204:CD1 (ILE)      
             4.14                B|204:CD1 (ILE)      
             3.64                B|61:CD1 (ILE)       
             3.62                A|61:CD1 (ILE)       
             3.61                A|28:CG (LEU)        
             3.51                B|28:CG (LEU)        
             3.30                B|10:CG (PRO)        
             3.20                A|21:CG2 (ILE)       
             3.14                B|31:CG (LEU)        
             3.13                A|31:CG (LEU)        
             3.12                A|7:O (THR)          
             3.05                A|10:CG (PRO)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.47                B|28:CD1 (LEU)       
            96.47                A|28:CD1 (LEU)       
            95.43                B|35:CG (GLN)        
            95.43                A|35:CG (GLN)        
            93.96                A|154:CG2 (THR)      
            93.96                B|154:CG2 (THR)      
            91.30                A|31:CD2 (LEU)       
            91.30                B|31:CD2 (LEU)       
            89.64                A|260:CG (MET)       
            89.64                B|260:CG (MET)       
            88.92                A|104:CD1 (LEU)      
            88.92                B|104:CD1 (LEU)      
            88.78                B|247:CD2 (LEU)      
            88.78                A|247:CD2 (LEU)      
            87.60                B|177:OE1 (GLN)      
            87.60                A|177:OE1 (GLN)      
            87.37                B|260:CE (MET)       
            87.37                A|260:CE (MET)       
            86.41                A|230:CE (LYS)       
            86.41                B|230:CE (LYS)       
            85.98                A|104:CD2 (LEU)      
            85.98                B|104:CD2 (LEU)      
            85.98                A|177:NE2 (GLN)      
            85.98                B|177:NE2 (GLN)      
            85.63                B|22:CG (LYS)        
            85.63                A|22:CG (LYS)        
            85.29                B|234:CD (LYS)       
            85.29                A|234:CD (LYS)       
            84.94                A|234:CG (LYS)       
            84.94                B|234:CG (LYS)       
            84.72                B|35:OE1 (GLN)       
            84.72                A|35:OE1 (GLN)       
            84.27                A|120:OD2 (ASP)      
            84.27                B|120:OD2 (ASP)      
            83.93                B|31:CD1 (LEU)       
            83.93                A|31:CD1 (LEU)       
            83.79                B|154:OG1 (THR)      
            83.79                A|154:OG1 (THR)      
            83.75                A|116:OE1 (GLN)      
            83.75                B|116:OE1 (GLN)      
            82.79                B|230:CD (LYS)       
            82.79                A|230:CD (LYS)       
            82.67                B|26:OE2 (GLU)       
            82.67                A|26:OE2 (GLU)       
            81.01                A|116:NE2 (GLN)      
            81.01                B|116:NE2 (GLN)      
            80.73                A|28:CD2 (LEU)       
            80.73                B|28:CD2 (LEU)       
            79.65                A|26:OE1 (GLU)       
            79.65                B|26:OE1 (GLU)       
            78.67                B|247:CB (LEU)       
            78.67                A|247:CB (LEU)       
            76.26                A|9:CG (ARG)         
            76.26                B|9:CG (ARG)         
            76.16                A|230:NZ (LYS)       
            76.16                B|230:NZ (LYS)       
            74.89                A|9:CD (ARG)         
            74.89                B|9:CD (ARG)         
            74.55                A|98:OD2 (ASP)       
            74.55                B|98:OD2 (ASP)       
            74.25                A|120:OD1 (ASP)      
            74.25                B|120:OD1 (ASP)      
            73.98                A|35:NE2 (GLN)       
            73.98                B|35:NE2 (GLN)       
            72.44                A|230:CG (LYS)       
            72.44                B|230:CG (LYS)       
            70.68                A|98:OD1 (ASP)       
            70.68                B|98:OD1 (ASP)       
            69.09                B|22:CD (LYS)        
            69.09                A|22:CD (LYS)        
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            68.93                A|9:NE (ARG)         
            68.93                B|9:NE (ARG)         
            66.94                A|234:CE (LYS)       
            66.94                B|234:CE (LYS)       
            65.39                B|247:CD1 (LEU)      
            65.39                A|247:CD1 (LEU)      
            63.81                A|9:CZ (ARG)         
            63.81                B|9:CZ (ARG)         
            63.31                A|98:CG (ASP)        
            63.31                B|98:CG (ASP)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.653
        13.1     A|186:O(HIS)        
        11.1     A|186:C(HIS)        
         9.2     A|187:CD(PRO)       
         8.7     A|187:N(PRO)        
         8.5     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|10:C(PRO)         
         7.5     A|185:C(THR)        
         7.2     A|187:CA(PRO)       
         7.2     A|215:CD2(LEU)      
         6.9     B|155:C(TRP)        
         6.4     A|86:N(ASP)         
         6.4     B|222:O(PHE)        
         6.3     A|86:O(ASP)         
         6.3     A|109:CA(LEU)       
         6.2     A|186:N(HIS)        
         6.1     B|186:CA(HIS)       
         6.1     A|87:C(PRO)         
         6.0     A|247:CD2(LEU)      
         6.0     A|10:CA(PRO)        
         6.0     A|87:CA(PRO)        
         5.9     B|10:C(PRO)         
         5.9     A|85:C(ASN)         
         5.8     B|187:CA(PRO)       
         5.7     A|87:CB(PRO)        
         5.7     A|86:OD1(ASP)       
         5.7     A|185:O(THR)        
         5.5     B|186:C(HIS)        
         5.4     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.3     B|215:CA(LEU)       
         5.2     A|11:C(PRO)         
         5.2     B|184:CG(ARG)       
         5.2     A|94:CB(GLU)        
         5.2     B|86:N(ASP)         
         5.2     B|86:CA(ASP)        
         5.1     B|10:CA(PRO)        
         5.1     A|9:CA(ARG)         
         5.0     A|11:CA(PRO)        
         5.0     B|12:CA(LEU)        
         5.0     B|109:CA(LEU)       
         5.0     B|216:CA(PRO)       
         4.8     B|89:CA(GLU)        
         4.8     B|87:CA(PRO)        
         4.7     B|122:CB(LYS)       
         4.7     B|156:N(ASP)        
         4.7     B|90:CD(PRO)        
         4.7     A|89:CG(GLU)        
         4.7     B|222:C(PHE)        
         4.6     B|223:CB(MET)       
         4.6     A|247:CA(LEU)       
         4.5     B|156:CA(ASP)       
         4.5     A|58:CD1(LEU)       
         4.5     B|104:CD1(LEU)      
         4.5     A|207:CG2(ILE)      
         4.5     A|93:C(LEU)         
         4.5     A|90:CG(PRO)        
         4.5     B|85:CA(ASN)        
         4.4     B|187:N(PRO)        
         4.4     A|90:CA(PRO)        
         4.3     B|46:CA(TYR)        
         4.3     A|89:CB(GLU)        
         4.3     A|11:N(PRO)         
         4.3     B|187:CD(PRO)       
         4.3     A|219:N(THR)        
         4.3     B|9:CA(ARG)         
         4.3     A|9:O(ARG)          
         4.3     A|46:CA(TYR)        
         4.3     A|86:C(ASP)         
         4.2     A|216:C(PRO)        
         4.2     B|101:CA(PRO)       
         4.2     B|155:CA(TRP)       
         4.2     B|218:N(GLU)        
         4.1     B|104:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     B|90:C(PRO)         
         4.1     B|20:CA(LEU)        
         4.1     B|84:C(VAL)         
         4.0     A|111:CA(LEU)       
         4.0     A|90:O(PRO)         
         4.0     A|90:C(PRO)         
         4.0     A|216:CD(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|178:CB(GLU)       
         4.0     B|186:O(HIS)        
         4.0     B|114:CA(LEU)       
         4.0     A|84:C(VAL)         
         4.0     B|11:CA(PRO)        
         3.9     B|218:O(GLU)        
         3.9     B|219:CB(THR)       
         3.9     B|185:O(THR)        
         3.9     B|243:CG1(VAL)      
         3.9     B|86:C(ASP)         
         3.9     B|46:O(TYR)         
         3.9     B|122:N(LYS)        
         3.8     A|220:SD(MET)       
         3.8     A|46:O(TYR)         
         3.8     B|184:NH1(ARG)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
