 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.539      2742.53       0.581
     ANGL bond angles (degs)        6406       2.000        1.26       0.789      7978.59       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                  3181.12       3.033
     TRIG.onal planes (angs)         110       2.000      0.0086       0.432        40.99       0.373
     PLAN general plane (angs)       666       5.000      0.0163       0.815      2212.51       3.322
     BCORrelations (angs*2)         4718      20.000       1.583       0.270      6886.61       1.460
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5108       4.000                             31917.91
     CHIRAL (gelly semiharmon)       584       5.000                                14.64
     SIM similarity restraint for NCS and/or TARGET                              11876.40
     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                           3.05 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   135.05 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0106         1.263  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.652       1.506      -0.146       0.039      -3.743    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.049     121.700     -13.349       2.500      -5.339    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.401     111.000      12.599       2.700       4.666    B|222:N=CA=C (PHE)
      98.472     111.000      12.528       2.700       4.640    A|186:N=CA=C (HIS)
      98.935     111.000      12.065       2.700       4.469    A|86:N=CA=C (ASP)
      98.966     111.000      12.034       2.700       4.457    B|218:N=CA=C (GLU)
     132.512     121.700     -10.812       2.500      -4.325    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     137.252     127.000     -10.252       2.400      -4.271    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     128.713     117.100     -11.613       2.800      -4.147    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.099     111.000     -11.099       2.700      -4.111    B|86:N=CA=C (ASP)
     102.613     110.200       7.587       1.900       3.993    A|247:CB=CA=C (LEU)
     122.347     111.600     -10.747       2.700      -3.980    B|185:CB=CA=C (THR)
     131.419     121.700      -9.719       2.500      -3.888    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.169     121.700      -9.469       2.500      -3.788    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.816     111.000      10.184       2.700       3.772    A|93:N=CA=C (LEU)
     114.057     121.100       7.043       1.900       3.707    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.934     121.700      -9.234       2.500      -3.694    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.700     121.700      -9.000       2.500      -3.600    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.297     111.000       9.703       2.700       3.594    B|155:N=CA=C (TRP)
     117.056     110.600      -6.456       1.800      -3.587    B|89:N=CA=CB (GLU)
     112.909     120.600       7.691       2.200       3.496    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.388     121.700      -8.688       2.500      -3.475    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.360     121.700      -8.660       2.500      -3.464    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.271     111.000      -9.271       2.700      -3.434    B|186:N=CA=C (HIS)
     120.236     111.000      -9.236       2.700      -3.421    A|239:N=CA=C (ASN)
     120.141     111.000      -9.141       2.700      -3.385    B|239:N=CA=C (ASN)
     120.008     111.000      -9.008       2.700      -3.336    B|122:N=CA=C (LYS)
     119.953     111.000      -8.953       2.700      -3.316    A|147:N=CA=C (LYS)
     116.496     110.200      -6.296       1.900      -3.314    B|247:CB=CA=C (LEU)
     122.904     115.300      -7.604       2.300      -3.306    B|215:CA=CB=CG (LEU)
     120.658     113.400      -7.258       2.200      -3.299    B|178:CA=CB=CG (GLU)
     120.383     110.500      -9.883       3.000      -3.294    B|104:CD1=CG=CD2 (LEU)
     120.576     112.100      -8.476       2.600      -3.260    A|87:N=CA=C (PRO)
      99.040     102.600       3.560       1.100       3.236    A|187:N=CA=CB (PRO)
     102.374     111.000       8.626       2.700       3.195    B|223:N=CA=C (MET)
     118.398     111.700      -6.698       2.100      -3.190    A|87:CB=CA=C (PRO)
     129.618     121.700      -7.918       2.500      -3.167    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.115     110.400       6.285       2.000       3.142    B|178:CB=CA=C (GLU)
     119.222     111.000      -8.222       2.700      -3.045    B|147:N=CA=C (LYS)
     116.049     110.300      -5.749       1.900      -3.026    A|154:N=CA=CB (THR)
     102.844     111.000       8.156       2.700       3.021    B|46:N=CA=C (TYR)
     118.717     113.600      -5.117       1.700      -3.010    A|186:CA=CB=CG (HIS)
     116.012     110.600      -5.412       1.800      -3.006    A|9:N=CA=CB (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.820      90.000      87.180      20.000       4.359    B|81:CA=CB=CG=CD1 (PHE)
       7.752      90.000      82.248      20.000       4.112    B|53:CA=CB=CG=CD1 (TRP)
       8.844      90.000      81.156      20.000       4.058    A|53:CA=CB=CG=CD1 (TRP)
       9.031      90.000      80.969      20.000       4.048    A|81:CA=CB=CG=CD1 (PHE)
    -119.876     -60.000      59.876      15.000       3.992    A|60:N=CA=CB=CG (MET)
    -120.396    -180.000     -59.604      15.000      -3.974    A|220:N=CA=CB=CG (MET)
     120.458     180.000      59.542      15.000       3.969    A|122:CA=CB=CG=CD (LYS)
    -120.668    -180.000     -59.332      15.000      -3.955    B|60:N=CA=CB=CG (MET)
     119.286      60.000     -59.286      15.000      -3.952    B|220:CA=CB=CG=SD (MET)
     118.701      60.000     -58.701      15.000      -3.913    B|204:CA=CB=CG1=CD1 (ILE)
      12.933      90.000      77.067      20.000       3.853    A|139:CA=CB=CG=CD1 (TYR)
     122.568     180.000      57.432      15.000       3.829    B|104:CA=CB=CG=CD2 (LEU)
    -117.417     -60.000      57.417      15.000       3.828    B|208:N=CA=CB=CG (LEU)
      13.522      90.000      76.478      20.000       3.824    B|139:CA=CB=CG=CD1 (TYR)
    -122.950    -180.000     -57.050      15.000      -3.803    B|58:N=CA=CB=CG (LEU)
    -116.886     -60.000      56.886      15.000       3.792    B|31:N=CA=CB=CG (LEU)
    -123.496    -180.000     -56.504      15.000      -3.767    B|287:N=CA=CB=SG (CYS)
    -123.947    -180.000     -56.053      15.000      -3.737    B|20:N=CA=CB=CG (LEU)
     116.016      60.000     -56.016      15.000      -3.734    A|289:CA=CB=CG=CD2 (LEU)
     115.850      60.000     -55.850      15.000      -3.723    B|289:CA=CB=CG=CD2 (LEU)
    -124.782    -180.000     -55.218      15.000      -3.681    A|287:N=CA=CB=SG (CYS)
     125.585     180.000      54.415      15.000       3.628    A|94:CA=CB=CG=CD (GLU)
    -125.630    -180.000     -54.370      15.000      -3.625    A|31:N=CA=CB=CG (LEU)
    -113.629     -60.000      53.629      15.000       3.575    A|93:CA=CB=CG=CD2 (LEU)
    -126.526    -180.000     -53.474      15.000      -3.565    A|106:CA=CB=CG=CD (LYS)
    -126.826    -180.000     -53.174      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
       7.163      60.000      52.837      15.000       3.522    B|215:N=CA=CB=CG (LEU)
    -127.386    -180.000     -52.614      15.000      -3.508    A|230:N=CA=CB=CG (LYS)
     127.656     180.000      52.344      15.000       3.490    A|16:CG=CD=CE=NZ (LYS)
     111.941      60.000     -51.941      15.000      -3.463    B|154:N=CA=CB=CG2 (THR)
    -128.421    -180.000     -51.579      15.000      -3.439    B|275:CA=CB=CG=CD (ARG)
    -128.422    -180.000     -51.578      15.000      -3.439    A|275:CA=CB=CG=CD (ARG)
    -128.896    -180.000     -51.104      15.000      -3.407    A|289:N=CA=CB=CG (LEU)
    -110.815     -60.000      50.815      15.000       3.388    A|206:CB=CG=CD=CE (LYS)
    -129.245    -180.000     -50.755      15.000      -3.384    B|9:N=CA=CB=CG (ARG)
    -129.253    -180.000     -50.747      15.000      -3.383    B|289:N=CA=CB=CG (LEU)
     129.522     180.000      50.478      15.000       3.365    A|111:CA=CB=CG=CD2 (LEU)
    -129.526    -180.000     -50.474      15.000      -3.365    B|247:CA=CB=CG=CD2 (LEU)
    -129.599    -180.000     -50.401      15.000      -3.360    A|58:N=CA=CB=CG (LEU)
    -110.106     -60.000      50.106      15.000       3.340    B|206:CB=CG=CD=CE (LYS)
     129.945     180.000      50.055      15.000       3.337    B|111:CA=CB=CG=CD2 (LEU)
    -130.114    -180.000     -49.886      15.000      -3.326    B|22:CG=CD=CE=NZ (LYS)
    -131.274    -180.000     -48.726      15.000      -3.248    A|122:N=CA=CB=CG (LYS)
    -131.886    -180.000     -48.114      15.000      -3.208    A|186:N=CA=CB=CG (HIS)
     107.995      60.000     -47.995      15.000      -3.200    B|217:CA=CB=CG=CD (GLU)
    -132.041    -180.000     -47.959      15.000      -3.197    B|260:N=CA=CB=CG (MET)
    -107.636     -60.000      47.636      15.000       3.176    A|184:CB=CG=CD=NE (ARG)
    -132.386    -180.000     -47.614      15.000      -3.174    A|12:N=CA=CB=CG (LEU)
     132.842     180.000      47.158      15.000       3.144    B|223:CB=CG=SD=CE (MET)
     106.988      60.000     -46.988      15.000      -3.133    A|201:CG=CD=CE=NZ (LYS)
     106.040      60.000     -46.040      15.000      -3.069    B|201:CG=CD=CE=NZ (LYS)
    -105.606     -60.000      45.606      15.000       3.040    B|181:N=CA=CB=CG (GLU)
    -105.389     -60.000      45.389      15.000       3.026    A|209:N=CA=CB=CG (GLU)
     -14.821     -60.000     -45.179      15.000      -3.012    B|12:CA=CB=CG=CD2 (LEU)
    -134.864    -180.000     -45.136      15.000      -3.009    B|184:CB=CG=CD=NE (ARG)
    -134.900    -180.000     -45.100      15.000      -3.007    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       4.192    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.041    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       4.410    A|185:C(THR)=A|186:O(HIS)
       3.066       3.870       0.804       0.200       4.022    B|215:CB(LEU)=B|216:CA(PRO)
       2.757       3.520       0.763       0.200       3.813    B|184:CG=NH1 (ARG)
       2.429       3.190       0.761       0.200       3.805    A|186:O(HIS)=A|187:CD(PRO)
       2.853       3.590       0.737       0.200       3.685    A|111:CA=CD1 (LEU)
       2.705       3.440       0.735       0.200       3.677    B|222:O(PHE)=B|223:CB(MET)
       2.860       3.590       0.730       0.200       3.651    B|111:CA=CD1 (LEU)
       2.740       3.440       0.700       0.200       3.499    A|93:O(LEU)=A|94:CB(GLU)
       2.571       3.270       0.699       0.200       3.494    A|86:O(ASP)=A|87:C(PRO)
       2.843       3.540       0.697       0.200       3.487    B|122:CB=CE (LYS)
       3.166       3.860       0.694       0.200       3.469    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.174       3.860       0.686       0.200       3.431    A|215:CD2(LEU)=A|220:CG(MET)
       2.794       3.470       0.676       0.200       3.378    B|218:O(GLU)=B|219:CB(THR)
       2.901       3.570       0.669       0.200       3.347    B|18:CA(VAL)=B|19:CD(PRO)
       2.603       3.270       0.667       0.200       3.334    A|216:C(PRO)=A|217:O(GLU)
       3.230       3.880       0.650       0.200       3.251    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.943       3.590       0.647       0.200       3.237    A|289:CA=CD1 (LEU)
       2.947       3.590       0.643       0.200       3.215    B|289:CA=CD1 (LEU)
       3.182       3.820       0.638       0.200       3.191    A|215:CD2(LEU)=A|220:SD(MET)
       2.407       3.040       0.633       0.200       3.163    A|185:O(THR)=A|186:O(HIS)
       2.918       3.550       0.632       0.200       3.159    B|86:N(ASP)=B|87:CA(PRO)
       2.960       3.590       0.630       0.200       3.149    B|31:CA=CD2 (LEU)
       2.966       3.590       0.624       0.200       3.119    B|12:CA=CD2 (LEU)
       2.842       3.460       0.618       0.200       3.090    B|185:O=CG2 (THR)
       2.958       3.570       0.612       0.200       3.060    A|86:CA(ASP)=A|87:CD(PRO)
       2.978       3.590       0.612       0.200       3.059    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)
             4.77                A|7:C (THR)          
             4.62                A|156:N (ASP)        
             4.53                B|156:N (ASP)        
             4.52                A|21:O (ILE)         
             4.07                A|204:CD1 (ILE)      
             4.02                B|204:CD1 (ILE)      
             3.67                B|61:CD1 (ILE)       
             3.65                A|61:CD1 (ILE)       
             3.33                A|28:CG (LEU)        
             3.30                B|31:CG (LEU)        
             3.29                A|31:CG (LEU)        
             3.23                B|28:CG (LEU)        
             3.18                A|21:CG2 (ILE)       
             3.15                A|7:O (THR)          
             3.07                B|10:CG (PRO)        
             3.02                B|9:O (ARG)          
 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)        
            96.57                A|28:CD1 (LEU)       
            96.57                B|28:CD1 (LEU)       
            95.37                B|35:CG (GLN)        
            95.37                A|35:CG (GLN)        
            93.93                B|154:CG2 (THR)      
            93.93                A|154:CG2 (THR)      
            91.09                B|31:CD2 (LEU)       
            91.09                A|31:CD2 (LEU)       
            89.56                A|260:CG (MET)       
            89.56                B|260:CG (MET)       
            89.12                B|247:CD2 (LEU)      
            89.12                A|247:CD2 (LEU)      
            88.94                A|104:CD1 (LEU)      
            88.94                B|104:CD1 (LEU)      
            87.59                A|177:OE1 (GLN)      
            87.59                B|177:OE1 (GLN)      
            87.42                A|260:CE (MET)       
            87.42                B|260:CE (MET)       
            86.29                A|230:CE (LYS)       
            86.29                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)      
            85.57                B|22:CG (LYS)        
            85.57                A|22:CG (LYS)        
            85.37                A|234:CD (LYS)       
            85.37                B|234:CD (LYS)       
            85.16                A|234:CG (LYS)       
            85.16                B|234:CG (LYS)       
            85.01                A|35:OE1 (GLN)       
            85.01                B|35:OE1 (GLN)       
            84.77                A|120:OD2 (ASP)      
            84.77                B|120:OD2 (ASP)      
            84.24                A|31:CD1 (LEU)       
            84.24                B|31:CD1 (LEU)       
            83.95                A|116:OE1 (GLN)      
            83.95                B|116:OE1 (GLN)      
            83.75                A|154:OG1 (THR)      
            83.75                B|154:OG1 (THR)      
            82.79                A|230:CD (LYS)       
            82.79                B|230:CD (LYS)       
            82.60                A|26:OE2 (GLU)       
            82.60                B|26:OE2 (GLU)       
            81.44                A|116:NE2 (GLN)      
            81.44                B|116:NE2 (GLN)      
            80.93                A|28:CD2 (LEU)       
            80.93                B|28:CD2 (LEU)       
            79.71                A|26:OE1 (GLU)       
            79.71                B|26:OE1 (GLU)       
            79.36                B|247:CB (LEU)       
            79.36                A|247:CB (LEU)       
            76.22                B|230:NZ (LYS)       
            76.22                A|230:NZ (LYS)       
            76.05                A|9:CG (ARG)         
            76.05                B|9:CG (ARG)         
            75.45                B|120:OD1 (ASP)      
            75.45                A|120:OD1 (ASP)      
            74.83                B|98:OD2 (ASP)       
            74.83                A|98:OD2 (ASP)       
            74.60                A|9:CD (ARG)         
            74.60                B|9:CD (ARG)         
            73.99                A|35:NE2 (GLN)       
            73.99                B|35:NE2 (GLN)       
            72.51                A|230:CG (LYS)       
            72.51                B|230:CG (LYS)       
            70.76                A|98:OD1 (ASP)       
            70.76                B|98:OD1 (ASP)       
            69.59                B|22:CD (LYS)        
            69.59                A|22:CD (LYS)        
            69.51                A|9:NE (ARG)         
            69.51                B|9:NE (ARG)         
            69.08                B|23:CE1 (TYR)       
            69.08                A|23:CE1 (TYR)       
            67.01                A|234:CE (LYS)       
            67.01                B|234:CE (LYS)       
            66.97                A|247:CD1 (LEU)      
            66.97                B|247:CD1 (LEU)      
            64.22                A|98:CG (ASP)        
            64.22                B|98:CG (ASP)        
            64.07                A|9:CZ (ARG)         
            64.07                B|9:CZ (ARG)         
            61.92                A|28:CG (LEU)        
            61.92                B|28:CG (LEU)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.657
        13.2     A|186:O(HIS)        
        11.2     A|186:C(HIS)        
         9.2     A|187:CD(PRO)       
         8.9     A|187:N(PRO)        
         8.7     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     B|186:CA(HIS)       
         6.4     A|86:O(ASP)         
         6.3     A|86:N(ASP)         
         6.3     A|109:CA(LEU)       
         6.1     A|186:N(HIS)        
         6.1     A|87:C(PRO)         
         6.1     A|247:CD2(LEU)      
         6.0     A|87:CA(PRO)        
         6.0     B|10:C(PRO)         
         5.9     A|10:CA(PRO)        
         5.8     A|85:C(ASN)         
         5.8     A|185:O(THR)        
         5.8     A|87:CB(PRO)        
         5.7     A|86:OD1(ASP)       
         5.7     B|187:CA(PRO)       
         5.6     B|186:C(HIS)        
         5.6     B|215:CA(LEU)       
         5.4     B|86:CA(ASP)        
         5.3     A|93:O(LEU)         
         5.3     A|187:C(PRO)        
         5.3     A|94:CB(GLU)        
         5.3     A|11:C(PRO)         
         5.2     B|184:CG(ARG)       
         5.2     B|10:CA(PRO)        
         5.2     B|86:N(ASP)         
         5.1     B|12:CA(LEU)        
         5.0     A|9:CA(ARG)         
         5.0     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     B|216:CA(PRO)       
         4.8     A|89:CG(GLU)        
         4.8     A|247:CA(LEU)       
         4.8     B|89:CA(GLU)        
         4.8     B|122:CB(LYS)       
         4.7     B|222:C(PHE)        
         4.7     B|90:CD(PRO)        
         4.7     B|156:N(ASP)        
         4.7     B|87:CA(PRO)        
         4.7     B|223:CB(MET)       
         4.6     A|90:CG(PRO)        
         4.6     B|156:CA(ASP)       
         4.5     A|58:CD1(LEU)       
         4.5     A|207:CG2(ILE)      
         4.5     A|93:C(LEU)         
         4.5     B|104:CD1(LEU)      
         4.5     B|85:CA(ASN)        
         4.4     A|89:CB(GLU)        
         4.4     A|86:C(ASP)         
         4.4     A|90:CA(PRO)        
         4.4     B|9:CA(ARG)         
         4.4     B|186:O(HIS)        
         4.4     A|219:N(THR)        
         4.3     B|46:CA(TYR)        
         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|155:CA(TRP)       
         4.2     B|101:CA(PRO)       
         4.2     B|90:C(PRO)         
         4.2     B|218:N(GLU)        
         4.1     B|187:N(PRO)        
         4.1     B|104:CA(LEU)       
         4.1     A|90:O(PRO)         
         4.1     B|111:CA(LEU)       
         4.1     B|86:C(ASP)         
         4.1     B|20:CA(LEU)        
         4.1     A|90:C(PRO)         
         4.1     A|111:CA(LEU)       
         4.0     A|216:CD(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|178:CB(GLU)       
         4.0     B|84:C(VAL)         
         4.0     B|187:CD(PRO)       
         4.0     B|218:O(GLU)        
         4.0     B|90:CA(PRO)        
         4.0     B|243:CG1(VAL)      
         4.0     B|219:CB(THR)       
         4.0     B|114:CA(LEU)       
         3.9     B|185:O(THR)        
         3.9     B|18:CA(VAL)        
         3.9     A|84:C(VAL)         
         3.9     B|11:CA(PRO)        
         3.9     B|46:O(TYR)         
         3.9     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)
