 
 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      2695.80       0.571
     ANGL bond angles (degs)        6406       2.000        1.26       0.788      7964.91       1.243
     TORS split-harmonic tors       1049       0.000       23.22       1.484         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.22                  3181.18       3.033
     TRIG.onal planes (angs)         110       2.000      0.0085       0.425        39.76       0.361
     PLAN general plane (angs)       666       5.000      0.0164       0.821      2243.77       3.369
     BCORrelations (angs*2)         4718      20.000       1.591       0.271      6955.28       1.474
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5118       4.000                             31982.47
     CHIRAL (gelly semiharmon)       584       5.000                                15.42
     SIM similarity restraint for NCS and/or TARGET                              12104.36
     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                           3.07 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
       1.662       1.506      -0.156       0.039      -4.010    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.059     121.700     -13.359       2.500      -5.344    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.319     111.000      12.681       2.700       4.697    B|222:N=CA=C (PHE)
      98.500     111.000      12.500       2.700       4.629    A|186:N=CA=C (HIS)
      98.829     111.000      12.171       2.700       4.508    A|86:N=CA=C (ASP)
      99.003     111.000      11.997       2.700       4.443    B|218:N=CA=C (GLU)
     137.478     127.000     -10.478       2.400      -4.366    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     132.292     121.700     -10.592       2.500      -4.237    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.159     111.000     -11.159       2.700      -4.133    B|86:N=CA=C (ASP)
     128.501     117.100     -11.401       2.800      -4.072    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.861     121.700     -10.161       2.500      -4.065    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.129     111.600     -10.529       2.700      -3.900    B|185:CB=CA=C (THR)
     131.199     121.700      -9.499       2.500      -3.800    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.763     111.000      10.237       2.700       3.792    A|93:N=CA=C (LEU)
     113.944     121.100       7.156       1.900       3.766    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.945     121.700      -9.245       2.500      -3.698    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.193     110.200       7.007       1.900       3.688    A|247:CB=CA=C (LEU)
     130.738     121.700      -9.038       2.500      -3.615    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.251     111.000       9.749       2.700       3.611    B|155:N=CA=C (TRP)
     112.740     120.600       7.860       2.200       3.573    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.458     121.700      -8.758       2.500      -3.503    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.408     121.700      -8.708       2.500      -3.483    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.226     111.000      -9.226       2.700      -3.417    A|239:N=CA=C (ASN)
     120.148     111.000      -9.148       2.700      -3.388    B|239:N=CA=C (ASN)
     116.686     110.600      -6.086       1.800      -3.381    B|89:N=CA=CB (GLU)
     119.983     111.000      -8.983       2.700      -3.327    B|122:N=CA=C (LYS)
     119.953     111.000      -8.953       2.700      -3.316    A|147:N=CA=C (LYS)
     120.572     113.400      -7.172       2.200      -3.260    B|178:CA=CB=CG (GLU)
     122.731     115.300      -7.431       2.300      -3.231    B|215:CA=CB=CG (LEU)
     120.182     110.500      -9.682       3.000      -3.227    B|104:CD1=CG=CD2 (LEU)
     120.481     112.100      -8.381       2.600      -3.223    A|87:N=CA=C (PRO)
     102.335     111.000       8.665       2.700       3.209    B|223:N=CA=C (MET)
     118.396     111.700      -6.696       2.100      -3.189    A|87:CB=CA=C (PRO)
     104.043     110.400       6.357       2.000       3.178    B|178:CB=CA=C (GLU)
      99.115     102.600       3.485       1.100       3.168    A|187:N=CA=CB (PRO)
     129.604     121.700      -7.904       2.500      -3.162    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.193     110.200      -5.993       1.900      -3.154    B|247:CB=CA=C (LEU)
     125.861     117.100      -8.761       2.800      -3.129    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.409     111.000      -8.409       2.700      -3.114    B|186:N=CA=C (HIS)
     116.111     110.200      -5.911       1.900      -3.111    B|215:CB=CA=C (LEU)
     118.828     113.600      -5.228       1.700      -3.075    A|186:CA=CB=CG (HIS)
     119.293     111.000      -8.293       2.700      -3.071    B|147:N=CA=C (LYS)
     116.539     110.400      -6.139       2.000      -3.070    B|247:N=CA=CB (LEU)
     116.095     110.300      -5.795       1.900      -3.050    A|154:N=CA=CB (THR)
     116.450     110.400      -6.050       2.000      -3.025    B|89:CB=CA=C (GLU)
     102.856     111.000       8.144       2.700       3.016    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.769      90.000      87.231      20.000       4.362    B|81:CA=CB=CG=CD1 (PHE)
       7.861      90.000      82.139      20.000       4.107    B|53:CA=CB=CG=CD1 (TRP)
       8.949      90.000      81.051      20.000       4.053    A|53:CA=CB=CG=CD1 (TRP)
       9.117      90.000      80.883      20.000       4.044    A|81:CA=CB=CG=CD1 (PHE)
    -119.951     -60.000      59.951      15.000       3.997    A|60:N=CA=CB=CG (MET)
    -120.166    -180.000     -59.834      15.000      -3.989    A|220:N=CA=CB=CG (MET)
     120.666     180.000      59.334      15.000       3.956    A|122:CA=CB=CG=CD (LYS)
    -120.705    -180.000     -59.295      15.000      -3.953    B|60:N=CA=CB=CG (MET)
     119.221      60.000     -59.221      15.000      -3.948    B|220:CA=CB=CG=SD (MET)
      12.988      90.000      77.012      20.000       3.851    A|139:CA=CB=CG=CD1 (TYR)
     122.423     180.000      57.577      15.000       3.838    B|104:CA=CB=CG=CD2 (LEU)
    -117.393     -60.000      57.393      15.000       3.826    B|208:N=CA=CB=CG (LEU)
      13.530      90.000      76.470      20.000       3.823    B|139:CA=CB=CG=CD1 (TYR)
    -122.943    -180.000     -57.057      15.000      -3.804    B|58:N=CA=CB=CG (LEU)
    -123.608    -180.000     -56.392      15.000      -3.759    B|20:N=CA=CB=CG (LEU)
    -123.612    -180.000     -56.388      15.000      -3.759    B|287:N=CA=CB=SG (CYS)
     115.801      60.000     -55.801      15.000      -3.720    A|289:CA=CB=CG=CD2 (LEU)
     115.753      60.000     -55.753      15.000      -3.717    B|289:CA=CB=CG=CD2 (LEU)
    -124.636    -180.000     -55.364      15.000      -3.691    A|287:N=CA=CB=SG (CYS)
     115.247      60.000     -55.247      15.000      -3.683    B|204:CA=CB=CG1=CD1 (ILE)
    -115.184     -60.000      55.184      15.000       3.679    B|31:N=CA=CB=CG (LEU)
    -125.540    -180.000     -54.460      15.000      -3.631    A|230:N=CA=CB=CG (LYS)
     125.895     180.000      54.105      15.000       3.607    A|94:CA=CB=CG=CD (GLU)
    -126.499    -180.000     -53.501      15.000      -3.567    A|106:CA=CB=CG=CD (LYS)
    -113.446     -60.000      53.446      15.000       3.563    A|93:CA=CB=CG=CD2 (LEU)
    -126.826    -180.000     -53.174      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
    -127.391    -180.000     -52.609      15.000      -3.507    A|31:N=CA=CB=CG (LEU)
     127.624     180.000      52.376      15.000       3.492    A|16:CG=CD=CE=NZ (LYS)
       7.828      60.000      52.172      15.000       3.478    B|215:N=CA=CB=CG (LEU)
     112.045      60.000     -52.045      15.000      -3.470    B|154:N=CA=CB=CG2 (THR)
    -128.429    -180.000     -51.571      15.000      -3.438    A|275:CA=CB=CG=CD (ARG)
    -128.443    -180.000     -51.557      15.000      -3.437    B|275:CA=CB=CG=CD (ARG)
    -128.572    -180.000     -51.428      15.000      -3.429    B|9:N=CA=CB=CG (ARG)
    -128.749    -180.000     -51.251      15.000      -3.417    A|289:N=CA=CB=CG (LEU)
    -129.112    -180.000     -50.888      15.000      -3.393    B|289:N=CA=CB=CG (LEU)
    -110.767     -60.000      50.767      15.000       3.384    A|206:CB=CG=CD=CE (LYS)
    -129.363    -180.000     -50.637      15.000      -3.376    B|247:CA=CB=CG=CD2 (LEU)
     129.471     180.000      50.529      15.000       3.369    A|111:CA=CB=CG=CD2 (LEU)
    -129.892    -180.000     -50.108      15.000      -3.341    A|58:N=CA=CB=CG (LEU)
    -110.096     -60.000      50.096      15.000       3.340    B|206:CB=CG=CD=CE (LYS)
     129.993     180.000      50.007      15.000       3.334    B|111:CA=CB=CG=CD2 (LEU)
    -130.522    -180.000     -49.478      15.000      -3.299    B|22:CG=CD=CE=NZ (LYS)
    -131.328    -180.000     -48.672      15.000      -3.245    A|122:N=CA=CB=CG (LYS)
    -131.848    -180.000     -48.152      15.000      -3.210    B|260:N=CA=CB=CG (MET)
    -131.925    -180.000     -48.075      15.000      -3.205    A|186:N=CA=CB=CG (HIS)
    -107.850     -60.000      47.850      15.000       3.190    A|184:CB=CG=CD=NE (ARG)
     107.760      60.000     -47.760      15.000      -3.184    B|217:CA=CB=CG=CD (GLU)
    -132.579    -180.000     -47.421      15.000      -3.161    A|12:N=CA=CB=CG (LEU)
     132.947     180.000      47.053      15.000       3.137    B|223:CB=CG=SD=CE (MET)
     106.897      60.000     -46.897      15.000      -3.126    A|201:CG=CD=CE=NZ (LYS)
     -14.075     -60.000     -45.925      15.000      -3.062    B|12:CA=CB=CG=CD2 (LEU)
     105.826      60.000     -45.826      15.000      -3.055    B|201:CG=CD=CE=NZ (LYS)
    -105.733     -60.000      45.733      15.000       3.049    B|181:N=CA=CB=CG (GLU)
    -105.442     -60.000      45.442      15.000       3.029    A|209:N=CA=CB=CG (GLU)
    -134.655    -180.000     -45.345      15.000      -3.023    B|184:CB=CG=CD=NE (ARG)
    -134.904    -180.000     -45.096      15.000      -3.006    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
       0.083       0.020       4.170    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.211    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
       2.390       3.270       0.880       0.200       4.402    A|185:C(THR)=A|186:O(HIS)
       3.063       3.870       0.807       0.200       4.037    B|215:CB(LEU)=B|216:CA(PRO)
       2.423       3.190       0.767       0.200       3.834    A|186:O(HIS)=A|187:CD(PRO)
       2.757       3.520       0.763       0.200       3.815    B|184:CG=NH1 (ARG)
       2.851       3.590       0.739       0.200       3.694    A|111:CA=CD1 (LEU)
       2.702       3.440       0.738       0.200       3.688    B|222:O(PHE)=B|223:CB(MET)
       2.858       3.590       0.732       0.200       3.662    B|111:CA=CD1 (LEU)
       2.561       3.270       0.709       0.200       3.545    A|86:O(ASP)=A|87:C(PRO)
       2.737       3.440       0.703       0.200       3.517    A|93:O(LEU)=A|94:CB(GLU)
       2.837       3.540       0.703       0.200       3.513    B|122:CB=CE (LYS)
       3.164       3.860       0.696       0.200       3.481    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.169       3.860       0.691       0.200       3.454    A|215:CD2(LEU)=A|220:CG(MET)
       2.882       3.570       0.688       0.200       3.441    B|18:CA(VAL)=B|19:CD(PRO)
       2.791       3.470       0.679       0.200       3.393    B|218:O(GLU)=B|219:CB(THR)
       2.603       3.270       0.667       0.200       3.335    A|216:C(PRO)=A|217:O(GLU)
       3.227       3.880       0.653       0.200       3.267    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.940       3.590       0.650       0.200       3.250    A|289:CA=CD1 (LEU)
       3.174       3.820       0.646       0.200       3.231    A|215:CD2(LEU)=A|220:SD(MET)
       2.945       3.590       0.645       0.200       3.224    B|289:CA=CD1 (LEU)
       2.403       3.040       0.637       0.200       3.184    A|185:O(THR)=A|186:O(HIS)
       2.919       3.550       0.631       0.200       3.156    B|86:N(ASP)=B|87:CA(PRO)
       2.961       3.590       0.629       0.200       3.146    B|31:CA=CD2 (LEU)
       2.962       3.590       0.628       0.200       3.142    B|12:CA=CD2 (LEU)
       2.838       3.460       0.622       0.200       3.111    B|185:O=CG2 (THR)
       2.958       3.570       0.612       0.200       3.059    A|86:CA(ASP)=A|87:CD(PRO)
       2.980       3.590       0.610       0.200       3.051    B|104:CA=CD1 (LEU)
       2.982       3.590       0.608       0.200       3.038    A|31:CA=CD1 (LEU)
       3.273       3.880       0.607       0.200       3.036    B|243:CG1(VAL)=B|247:CD1(LEU)
 

  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)
             4.63                A|7:C (THR)          
             4.63                A|156:N (ASP)        
             4.54                B|156:N (ASP)        
             4.49                A|21:O (ILE)         
             3.99                B|31:CG (LEU)        
             3.97                A|31:CG (LEU)        
             3.70                B|61:CD1 (ILE)       
             3.68                A|61:CD1 (ILE)       
             3.57                A|204:CD1 (ILE)      
             3.52                B|204:CD1 (ILE)      
             3.52                A|9:O (ARG)          
             3.51                B|9:O (ARG)          
             3.32                B|204:CG1 (ILE)      
             3.17                A|7:O (THR)          
             3.12                A|204:CG1 (ILE)      
             3.12                A|21:CG2 (ILE)       
             3.05                A|204:CG2 (ILE)      
             3.04                B|204:CG2 (ILE)      
 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)        
            96.73                B|28:CD1 (LEU)       
            96.73                A|28:CD1 (LEU)       
            95.36                A|35:CG (GLN)        
            95.36                B|35:CG (GLN)        
            93.89                A|154:CG2 (THR)      
            93.89                B|154:CG2 (THR)      
            90.87                B|31:CD2 (LEU)       
            90.87                A|31:CD2 (LEU)       
            89.54                A|247:CD2 (LEU)      
            89.54                B|247:CD2 (LEU)      
            89.43                A|260:CG (MET)       
            89.43                B|260:CG (MET)       
            88.97                A|104:CD1 (LEU)      
            88.97                B|104:CD1 (LEU)      
            87.62                B|177:OE1 (GLN)      
            87.62                A|177:OE1 (GLN)      
            87.51                A|260:CE (MET)       
            87.51                B|260:CE (MET)       
            86.60                B|230:CE (LYS)       
            86.60                A|230:CE (LYS)       
            86.01                B|104:CD2 (LEU)      
            86.01                A|104:CD2 (LEU)      
            85.97                A|177:NE2 (GLN)      
            85.97                B|177:NE2 (GLN)      
            85.48                A|22:CG (LYS)        
            85.48                B|22:CG (LYS)        
            85.46                A|234:CD (LYS)       
            85.46                B|234:CD (LYS)       
            85.46                A|234:CG (LYS)       
            85.46                B|234:CG (LYS)       
            85.32                A|35:OE1 (GLN)       
            85.32                B|35:OE1 (GLN)       
            85.07                A|120:OD2 (ASP)      
            85.07                B|120:OD2 (ASP)      
            84.76                A|31:CD1 (LEU)       
            84.76                B|31:CD1 (LEU)       
            84.50                B|116:OE1 (GLN)      
            84.50                A|116:OE1 (GLN)      
            83.70                A|154:OG1 (THR)      
            83.70                B|154:OG1 (THR)      
            82.76                B|230:CD (LYS)       
            82.76                A|230:CD (LYS)       
            82.59                B|26:OE2 (GLU)       
            82.59                A|26:OE2 (GLU)       
            81.95                A|116:NE2 (GLN)      
            81.95                B|116:NE2 (GLN)      
            81.29                A|28:CD2 (LEU)       
            81.29                B|28:CD2 (LEU)       
            80.01                B|247:CB (LEU)       
            80.01                A|247:CB (LEU)       
            79.73                A|26:OE1 (GLU)       
            79.73                B|26:OE1 (GLU)       
            77.53                A|120:OD1 (ASP)      
            77.53                B|120:OD1 (ASP)      
            76.85                B|230:NZ (LYS)       
            76.85                A|230:NZ (LYS)       
            75.83                A|9:CG (ARG)         
            75.83                B|9:CG (ARG)         
            75.17                B|98:OD2 (ASP)       
            75.17                A|98:OD2 (ASP)       
            74.30                B|9:CD (ARG)         
            74.30                A|9:CD (ARG)         
            74.04                A|35:NE2 (GLN)       
            74.04                B|35:NE2 (GLN)       
            73.50                A|230:CG (LYS)       
            73.50                B|230:CG (LYS)       
            71.09                B|98:OD1 (ASP)       
            71.09                A|98:OD1 (ASP)       
            70.28                B|22:CD (LYS)        
            70.28                A|22:CD (LYS)        
            69.23                A|9:NE (ARG)         
            69.23                B|9:NE (ARG)         
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            68.63                A|247:CD1 (LEU)      
            68.63                B|247:CD1 (LEU)      
            67.40                A|234:CE (LYS)       
            67.40                B|234:CE (LYS)       
            65.54                B|28:CG (LEU)        
            65.54                A|28:CG (LEU)        
            65.29                A|98:CG (ASP)        
            65.29                B|98:CG (ASP)        
            64.29                A|9:CZ (ARG)         
            64.29                B|9:CZ (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.691
        13.1     A|186:O(HIS)        
        11.2     A|186:C(HIS)        
         9.2     A|187:CD(PRO)       
         8.8     A|187:N(PRO)        
         8.8     A|217:O(GLU)        
         8.1     A|186:CA(HIS)       
         7.8     A|86:CA(ASP)        
         7.5     B|215:CB(LEU)       
         7.5     A|185:C(THR)        
         7.3     A|187:CA(PRO)       
         7.3     A|215:CD2(LEU)      
         7.3     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.6     B|186:CA(HIS)       
         6.5     A|86:O(ASP)         
         6.4     B|222:O(PHE)        
         6.3     A|109:CA(LEU)       
         6.3     A|86:N(ASP)         
         6.1     A|87:C(PRO)         
         6.1     B|10:C(PRO)         
         6.0     B|215:CA(LEU)       
         6.0     A|186:N(HIS)        
         6.0     A|247:CD2(LEU)      
         6.0     B|86:CA(ASP)        
         5.9     A|87:CA(PRO)        
         5.9     A|10:CA(PRO)        
         5.9     A|185:O(THR)        
         5.8     A|87:CB(PRO)        
         5.8     A|86:OD1(ASP)       
         5.7     A|85:C(ASN)         
         5.5     B|187:CA(PRO)       
         5.4     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.3     A|94:CB(GLU)        
         5.3     A|11:C(PRO)         
         5.3     B|184:CG(ARG)       
         5.2     B|10:CA(PRO)        
         5.2     B|86:N(ASP)         
         5.1     A|89:CG(GLU)        
         5.1     B|12:CA(LEU)        
         5.0     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     A|9:CA(ARG)         
         4.8     B|186:C(HIS)        
         4.8     A|247:CA(LEU)       
         4.8     B|122:CB(LYS)       
         4.8     B|222:C(PHE)        
         4.8     B|156:N(ASP)        
         4.7     B|216:CA(PRO)       
         4.7     B|89:CA(GLU)        
         4.7     B|223:CB(MET)       
         4.6     A|90:CG(PRO)        
         4.6     B|90:CD(PRO)        
         4.6     A|86:C(ASP)         
         4.6     B|156:CA(ASP)       
         4.6     A|89:CB(GLU)        
         4.6     A|93:C(LEU)         
         4.6     A|207:CG2(ILE)      
         4.6     B|87:CA(PRO)        
         4.5     A|58:CD1(LEU)       
         4.5     B|104:CD1(LEU)      
         4.5     B|9:CA(ARG)         
         4.4     A|90:CA(PRO)        
         4.4     A|219:N(THR)        
         4.4     B|85:CA(ASN)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     A|216:C(PRO)        
         4.3     B|155:CA(TRP)       
         4.2     B|86:C(ASP)         
         4.2     B|90:C(PRO)         
         4.2     A|11:N(PRO)         
         4.2     A|90:O(PRO)         
         4.2     B|101:CA(PRO)       
         4.1     B|218:N(GLU)        
         4.1     A|9:O(ARG)          
         4.1     B|104:CA(LEU)       
         4.1     B|90:CA(PRO)        
         4.1     B|187:N(PRO)        
         4.1     B|187:CD(PRO)       
         4.1     B|111:CA(LEU)       
         4.1     A|90:C(PRO)         
         4.1     A|111:CA(LEU)       
         4.0     A|216:CD(PRO)       
         4.0     B|20:CA(LEU)        
         4.0     B|84:C(VAL)         
         4.0     B|178:CB(GLU)       
         4.0     A|101:CA(PRO)       
         4.0     B|243:CG1(VAL)      
         4.0     B|185:O(THR)        
         4.0     B|219:CB(THR)       
         4.0     B|218:O(GLU)        
         4.0     B|18:CA(VAL)        
         3.9     B|114:CA(LEU)       
         3.9     B|11:CA(PRO)        
         3.9     A|84:C(VAL)         
         3.9     B|46:O(TYR)         
         3.8     A|220:SD(MET)       
         3.8     B|19:CD(PRO)        
         3.8     A|215:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
