 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.544      2789.86       0.591
     ANGL bond angles (degs)        6406       2.000        1.27       0.793      8048.83       1.256
     TORS split-harmonic tors       1049       0.000       23.22       1.484         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.22                  3181.38       3.033
     TRIG.onal planes (angs)         110       2.000      0.0085       0.424        39.50       0.359
     PLAN general plane (angs)       666       5.000      0.0165       0.827      2276.23       3.418
     BCORrelations (angs*2)         4718      20.000       1.599       0.273      7021.53       1.488
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5116       4.000                             32024.03
     CHIRAL (gelly semiharmon)       584       5.000                                16.35
     SIM similarity restraint for NCS and/or TARGET                              12299.87
     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                           3.09 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   135.08 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0107         1.268  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.672       1.506      -0.166       0.039      -4.252    A|187:CB=CG (PRO)
       1.591       1.524      -0.067       0.020      -3.337    A|187:CA=C (PRO)
       1.609       1.525      -0.084       0.026      -3.232    B|86:CA=C (ASP)
       1.603       1.525      -0.078       0.026      -3.010    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.080     121.700     -13.380       2.500      -5.352    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.262     111.000      12.738       2.700       4.718    B|222:N=CA=C (PHE)
      98.399     111.000      12.601       2.700       4.667    A|186:N=CA=C (HIS)
     137.967     127.000     -10.967       2.400      -4.570    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.769     111.000      12.231       2.700       4.530    A|86:N=CA=C (ASP)
      99.008     111.000      11.992       2.700       4.441    B|218:N=CA=C (GLU)
     132.237     121.700     -10.537       2.500      -4.215    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     132.176     121.700     -10.476       2.500      -4.190    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.284     111.000     -11.284       2.700      -4.179    B|86:N=CA=C (ASP)
     128.047     117.100     -10.947       2.800      -3.910    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.928     111.600     -10.328       2.700      -3.825    B|185:CB=CA=C (THR)
     131.225     121.700      -9.525       2.500      -3.810    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.736     111.000      10.264       2.700       3.801    A|93:N=CA=C (LEU)
     112.351     120.600       8.249       2.200       3.750    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     114.074     121.100       7.026       1.900       3.698    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.944     121.700      -9.244       2.500      -3.698    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.250     111.000       9.750       2.700       3.611    B|155:N=CA=C (TRP)
     130.721     121.700      -9.021       2.500      -3.608    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.603     121.700      -8.903       2.500      -3.561    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.511     121.700      -8.811       2.500      -3.525    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     103.642     110.200       6.558       1.900       3.452    A|247:CB=CA=C (LEU)
     116.738     110.200      -6.538       1.900      -3.441    B|215:CB=CA=C (LEU)
     120.207     111.000      -9.207       2.700      -3.410    A|239:N=CA=C (ASN)
     120.139     111.000      -9.139       2.700      -3.385    B|239:N=CA=C (ASN)
     120.758     112.100      -8.658       2.600      -3.330    A|87:N=CA=C (PRO)
     119.951     111.000      -8.951       2.700      -3.315    A|147:N=CA=C (LYS)
     119.885     111.000      -8.885       2.700      -3.291    B|122:N=CA=C (LYS)
     116.899     110.400      -6.499       2.000      -3.250    B|247:N=CA=CB (LEU)
     118.489     111.700      -6.789       2.100      -3.233    A|87:CB=CA=C (PRO)
     102.302     111.000       8.698       2.700       3.221    B|223:N=CA=C (MET)
     103.958     110.400       6.442       2.000       3.221    B|178:CB=CA=C (GLU)
     120.473     113.400      -7.073       2.200      -3.215    B|178:CA=CB=CG (GLU)
     122.657     115.300      -7.357       2.300      -3.199    B|215:CA=CB=CG (LEU)
     116.778     110.400      -6.378       2.000      -3.189    B|89:CB=CA=C (GLU)
     120.044     110.500      -9.544       3.000      -3.181    B|104:CD1=CG=CD2 (LEU)
     127.133     121.100      -6.033       1.900      -3.175    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     129.610     121.700      -7.910       2.500      -3.164    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.910     113.600      -5.310       1.700      -3.123    A|186:CA=CB=CG (HIS)
     116.223     110.300      -5.923       1.900      -3.117    A|154:N=CA=CB (THR)
     119.345     111.000      -8.345       2.700      -3.091    B|147:N=CA=C (LYS)
     116.128     110.600      -5.528       1.800      -3.071    B|89:N=CA=CB (GLU)
     102.840     111.000       8.160       2.700       3.022    B|46:N=CA=C (TYR)
     107.298     111.500       4.202       1.400       3.002    B|187:CA=N=CD (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.740      90.000      87.260      20.000       4.363    B|81:CA=CB=CG=CD1 (PHE)
       7.938      90.000      82.062      20.000       4.103    B|53:CA=CB=CG=CD1 (TRP)
       9.014      90.000      80.986      20.000       4.049    A|53:CA=CB=CG=CD1 (TRP)
       9.171      90.000      80.829      20.000       4.041    A|81:CA=CB=CG=CD1 (PHE)
    -120.005    -180.000     -59.995      15.000      -4.000    A|60:N=CA=CB=CG (MET)
    -120.009    -180.000     -59.991      15.000      -3.999    A|220:N=CA=CB=CG (MET)
    -120.713    -180.000     -59.287      15.000      -3.952    B|60:N=CA=CB=CG (MET)
     120.772     180.000      59.228      15.000       3.949    A|122:CA=CB=CG=CD (LYS)
     119.172      60.000     -59.172      15.000      -3.945    B|220:CA=CB=CG=SD (MET)
      13.009      90.000      76.991      20.000       3.850    A|139:CA=CB=CG=CD1 (TYR)
     122.348     180.000      57.652      15.000       3.843    B|104:CA=CB=CG=CD2 (LEU)
    -117.373     -60.000      57.373      15.000       3.825    B|208:N=CA=CB=CG (LEU)
      13.574      90.000      76.426      20.000       3.821    B|139:CA=CB=CG=CD1 (TYR)
    -122.918    -180.000     -57.082      15.000      -3.805    B|58:N=CA=CB=CG (LEU)
    -123.226    -180.000     -56.774      15.000      -3.785    B|20:N=CA=CB=CG (LEU)
    -123.697    -180.000     -56.303      15.000      -3.754    B|287:N=CA=CB=SG (CYS)
     115.708      60.000     -55.708      15.000      -3.714    B|289:CA=CB=CG=CD2 (LEU)
     115.659      60.000     -55.659      15.000      -3.711    A|289:CA=CB=CG=CD2 (LEU)
    -124.371    -180.000     -55.629      15.000      -3.709    A|230:N=CA=CB=CG (LYS)
    -124.537    -180.000     -55.463      15.000      -3.698    A|287:N=CA=CB=SG (CYS)
    -114.010     -60.000      54.010      15.000       3.601    B|31:N=CA=CB=CG (LEU)
     126.101     180.000      53.899      15.000       3.593    A|94:CA=CB=CG=CD (GLU)
    -126.493    -180.000     -53.507      15.000      -3.567    A|106:CA=CB=CG=CD (LYS)
    -113.331     -60.000      53.331      15.000       3.555    A|93:CA=CB=CG=CD2 (LEU)
     113.263      60.000     -53.263      15.000      -3.551    B|204:CA=CB=CG1=CD1 (ILE)
    -126.834    -180.000     -53.166      15.000      -3.544    B|242:N=CA=CB=CG2 (THR)
     127.604     180.000      52.396      15.000       3.493    A|16:CG=CD=CE=NZ (LYS)
     112.151      60.000     -52.151      15.000      -3.477    B|154:N=CA=CB=CG2 (THR)
    -128.156    -180.000     -51.844      15.000      -3.456    B|9:N=CA=CB=CG (ARG)
       8.298      60.000      51.702      15.000       3.447    B|215:N=CA=CB=CG (LEU)
    -128.430    -180.000     -51.570      15.000      -3.438    A|275:CA=CB=CG=CD (ARG)
    -128.473    -180.000     -51.527      15.000      -3.435    B|275:CA=CB=CG=CD (ARG)
    -128.565    -180.000     -51.435      15.000      -3.429    A|31:N=CA=CB=CG (LEU)
    -128.644    -180.000     -51.356      15.000      -3.424    A|289:N=CA=CB=CG (LEU)
    -129.047    -180.000     -50.953      15.000      -3.397    B|289:N=CA=CB=CG (LEU)
    -129.133    -180.000     -50.867      15.000      -3.391    B|247:CA=CB=CG=CD2 (LEU)
    -110.738     -60.000      50.738      15.000       3.383    A|206:CB=CG=CD=CE (LYS)
     129.428     180.000      50.572      15.000       3.371    A|111:CA=CB=CG=CD2 (LEU)
    -110.091     -60.000      50.091      15.000       3.339    B|206:CB=CG=CD=CE (LYS)
     130.018     180.000      49.982      15.000       3.332    B|111:CA=CB=CG=CD2 (LEU)
    -130.079    -180.000     -49.921      15.000      -3.328    A|58:N=CA=CB=CG (LEU)
    -130.776    -180.000     -49.224      15.000      -3.282    B|22:CG=CD=CE=NZ (LYS)
    -131.348    -180.000     -48.652      15.000      -3.243    A|122:N=CA=CB=CG (LYS)
    -131.728    -180.000     -48.272      15.000      -3.218    B|260:N=CA=CB=CG (MET)
    -131.992    -180.000     -48.008      15.000      -3.201    A|186:N=CA=CB=CG (HIS)
    -107.918     -60.000      47.918      15.000       3.195    A|184:CB=CG=CD=NE (ARG)
     107.589      60.000     -47.589      15.000      -3.173    B|217:CA=CB=CG=CD (GLU)
    -132.723    -180.000     -47.277      15.000      -3.152    A|12:N=CA=CB=CG (LEU)
     133.009     180.000      46.991      15.000       3.133    B|223:CB=CG=SD=CE (MET)
     106.842      60.000     -46.842      15.000      -3.123    A|201:CG=CD=CE=NZ (LYS)
     -13.612     -60.000     -46.388      15.000      -3.093    B|12:CA=CB=CG=CD2 (LEU)
    -105.826     -60.000      45.826      15.000       3.055    B|181:N=CA=CB=CG (GLU)
     105.698      60.000     -45.698      15.000      -3.047    B|201:CG=CD=CE=NZ (LYS)
    -105.477     -60.000      45.477      15.000       3.032    A|209:N=CA=CB=CG (GLU)
    -134.549    -180.000     -45.451      15.000      -3.030    B|184:CB=CG=CD=NE (ARG)
    -134.911    -180.000     -45.089      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
       0.084       0.020       4.178    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.400    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
       2.392       3.270       0.878       0.200       4.392    A|185:C(THR)=A|186:O(HIS)
       3.061       3.870       0.809       0.200       4.044    B|215:CB(LEU)=B|216:CA(PRO)
       2.420       3.190       0.770       0.200       3.851    A|186:O(HIS)=A|187:CD(PRO)
       2.757       3.520       0.763       0.200       3.814    B|184:CG=NH1 (ARG)
       2.850       3.590       0.740       0.200       3.698    A|111:CA=CD1 (LEU)
       2.701       3.440       0.739       0.200       3.694    B|222:O(PHE)=B|223:CB(MET)
       2.856       3.590       0.734       0.200       3.669    B|111:CA=CD1 (LEU)
       2.553       3.270       0.717       0.200       3.586    A|86:O(ASP)=A|87:C(PRO)
       2.734       3.440       0.706       0.200       3.529    A|93:O(LEU)=A|94:CB(GLU)
       2.834       3.540       0.706       0.200       3.528    B|122:CB=CE (LYS)
       2.872       3.570       0.698       0.200       3.492    B|18:CA(VAL)=B|19:CD(PRO)
       3.162       3.860       0.698       0.200       3.489    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.166       3.860       0.694       0.200       3.468    A|215:CD2(LEU)=A|220:CG(MET)
       2.789       3.470       0.681       0.200       3.403    B|218:O(GLU)=B|219:CB(THR)
       2.603       3.270       0.667       0.200       3.334    A|216:C(PRO)=A|217:O(GLU)
       3.225       3.880       0.655       0.200       3.277    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.938       3.590       0.652       0.200       3.259    A|289:CA=CD1 (LEU)
       3.169       3.820       0.651       0.200       3.256    A|215:CD2(LEU)=A|220:SD(MET)
       2.944       3.590       0.646       0.200       3.230    B|289:CA=CD1 (LEU)
       2.401       3.040       0.639       0.200       3.195    A|185:O(THR)=A|186:O(HIS)
       2.959       3.590       0.631       0.200       3.155    B|12:CA=CD2 (LEU)
       2.922       3.550       0.628       0.200       3.142    B|86:N(ASP)=B|87:CA(PRO)
       2.962       3.590       0.628       0.200       3.138    B|31:CA=CD2 (LEU)
       2.835       3.460       0.625       0.200       3.124    B|185:O=CG2 (THR)
       3.264       3.880       0.616       0.200       3.082    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.977       3.590       0.613       0.200       3.066    A|31:CA=CD1 (LEU)
       2.958       3.570       0.612       0.200       3.060    A|86:CA(ASP)=A|87:CD(PRO)
       2.981       3.590       0.609       0.200       3.046    B|104:CA=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)
             4.60                A|156:N (ASP)        
             4.51                B|156:N (ASP)        
             4.50                A|7:C (THR)          
             4.44                A|21:O (ILE)         
             4.26                B|31:CG (LEU)        
             4.24                A|31:CG (LEU)        
             3.81                B|204:CG1 (ILE)      
             3.76                A|9:O (ARG)          
             3.74                B|9:O (ARG)          
             3.69                B|61:CD1 (ILE)       
             3.68                A|61:CD1 (ILE)       
             3.62                A|204:CG1 (ILE)      
             3.17                A|204:CD1 (ILE)      
             3.14                A|204:CG2 (ILE)      
             3.14                B|204:CD1 (ILE)      
             3.13                A|7:O (THR)          
             3.11                B|204:CG2 (ILE)      
             3.06                A|21:CG2 (ILE)       
             3.05                B|247:CG (LEU)       
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.85                B|28:CD1 (LEU)       
            96.85                A|28:CD1 (LEU)       
            95.35                B|35:CG (GLN)        
            95.35                A|35:CG (GLN)        
            93.88                A|154:CG2 (THR)      
            93.88                B|154:CG2 (THR)      
            90.74                B|31:CD2 (LEU)       
            90.74                A|31:CD2 (LEU)       
            89.72                B|247:CD2 (LEU)      
            89.72                A|247:CD2 (LEU)      
            89.34                A|260:CG (MET)       
            89.34                B|260:CG (MET)       
            88.98                B|104:CD1 (LEU)      
            88.98                A|104:CD1 (LEU)      
            87.62                B|177:OE1 (GLN)      
            87.62                A|177:OE1 (GLN)      
            87.57                A|260:CE (MET)       
            87.57                B|260:CE (MET)       
            86.82                A|230:CE (LYS)       
            86.82                B|230:CE (LYS)       
            86.03                B|104:CD2 (LEU)      
            86.03                A|104:CD2 (LEU)      
            85.96                B|177:NE2 (GLN)      
            85.96                A|177:NE2 (GLN)      
            85.66                A|234:CG (LYS)       
            85.66                B|234:CG (LYS)       
            85.50                B|234:CD (LYS)       
            85.50                A|234:CD (LYS)       
            85.49                A|35:OE1 (GLN)       
            85.49                B|35:OE1 (GLN)       
            85.43                B|22:CG (LYS)        
            85.43                A|22:CG (LYS)        
            85.17                B|120:OD2 (ASP)      
            85.17                A|120:OD2 (ASP)      
            85.11                B|31:CD1 (LEU)       
            85.11                A|31:CD1 (LEU)       
            84.86                B|116:OE1 (GLN)      
            84.86                A|116:OE1 (GLN)      
            83.65                B|154:OG1 (THR)      
            83.65                A|154:OG1 (THR)      
            82.82                A|230:CD (LYS)       
            82.82                B|230:CD (LYS)       
            82.57                A|26:OE2 (GLU)       
            82.57                B|26:OE2 (GLU)       
            82.24                B|116:NE2 (GLN)      
            82.24                A|116:NE2 (GLN)      
            81.50                B|28:CD2 (LEU)       
            81.50                A|28:CD2 (LEU)       
            80.31                A|247:CB (LEU)       
            80.31                B|247:CB (LEU)       
            79.74                B|26:OE1 (GLU)       
            79.74                A|26:OE1 (GLU)       
            78.94                A|120:OD1 (ASP)      
            78.94                B|120:OD1 (ASP)      
            77.32                B|230:NZ (LYS)       
            77.32                A|230:NZ (LYS)       
            75.68                A|9:CG (ARG)         
            75.68                B|9:CG (ARG)         
            75.27                A|98:OD2 (ASP)       
            75.27                B|98:OD2 (ASP)       
            74.18                A|230:CG (LYS)       
            74.18                B|230:CG (LYS)       
            74.12                A|9:CD (ARG)         
            74.12                B|9:CD (ARG)         
            74.07                B|35:NE2 (GLN)       
            74.07                A|35:NE2 (GLN)       
            71.32                B|98:OD1 (ASP)       
            71.32                A|98:OD1 (ASP)       
            70.67                B|22:CD (LYS)        
            70.67                A|22:CD (LYS)        
            69.53                A|247:CD1 (LEU)      
            69.53                B|247:CD1 (LEU)      
            69.09                B|23:CE1 (TYR)       
            69.09                A|23:CE1 (TYR)       
            68.49                A|9:NE (ARG)         
            68.49                B|9:NE (ARG)         
            67.70                A|234:CE (LYS)       
            67.70                B|234:CE (LYS)       
            67.53                A|28:CG (LEU)        
            67.53                B|28:CG (LEU)        
            65.83                A|98:CG (ASP)        
            65.83                B|98:CG (ASP)        
            64.37                A|9:CZ (ARG)         
            64.37                B|9:CZ (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.731
        13.0     A|186:O(HIS)        
        11.3     A|186:C(HIS)        
         9.2     A|187:CD(PRO)       
         8.8     A|217:O(GLU)        
         8.5     A|187:N(PRO)        
         8.1     A|186:CA(HIS)       
         7.8     A|86:CA(ASP)        
         7.5     B|215:CB(LEU)       
         7.5     A|187:CA(PRO)       
         7.4     A|185:C(THR)        
         7.3     A|215:CD2(LEU)      
         7.2     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         6.9     B|186:CA(HIS)       
         6.6     A|86:O(ASP)         
         6.5     B|86:CA(ASP)        
         6.4     B|215:CA(LEU)       
         6.4     B|222:O(PHE)        
         6.3     A|109:CA(LEU)       
         6.3     A|86:N(ASP)         
         6.2     B|10:C(PRO)         
         6.2     A|87:C(PRO)         
         6.0     A|186:N(HIS)        
         6.0     A|185:O(THR)        
         6.0     A|10:CA(PRO)        
         6.0     A|247:CD2(LEU)      
         5.9     A|87:CB(PRO)        
         5.8     A|87:CA(PRO)        
         5.8     A|86:OD1(ASP)       
         5.7     B|187:CA(PRO)       
         5.7     A|85:C(ASN)         
         5.7     A|187:C(PRO)        
         5.5     B|186:C(HIS)        
         5.4     B|10:CA(PRO)        
         5.4     A|94:CB(GLU)        
         5.4     A|93:O(LEU)         
         5.3     B|86:N(ASP)         
         5.3     A|11:C(PRO)         
         5.3     B|184:CG(ARG)       
         5.2     A|89:CG(GLU)        
         5.0     B|12:CA(LEU)        
         5.0     B|109:CA(LEU)       
         4.9     A|247:CA(LEU)       
         4.9     A|9:CA(ARG)         
         4.9     A|11:CA(PRO)        
         4.9     B|122:CB(LYS)       
         4.8     B|216:CA(PRO)       
         4.8     B|156:N(ASP)        
         4.8     B|222:C(PHE)        
         4.7     B|87:CA(PRO)        
         4.7     A|86:C(ASP)         
         4.7     B|89:CA(GLU)        
         4.7     A|89:CB(GLU)        
         4.7     B|223:CB(MET)       
         4.7     A|90:CG(PRO)        
         4.6     B|86:C(ASP)         
         4.6     B|156:CA(ASP)       
         4.6     A|93:C(LEU)         
         4.6     A|207:CG2(ILE)      
         4.6     B|90:CD(PRO)        
         4.6     B|9:CA(ARG)         
         4.5     A|90:CA(PRO)        
         4.5     A|58:CD1(LEU)       
         4.5     B|104:CD1(LEU)      
         4.4     A|219:N(THR)        
         4.3     B|90:CA(PRO)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     B|187:CD(PRO)       
         4.3     A|216:C(PRO)        
         4.2     B|90:C(PRO)         
         4.2     A|90:O(PRO)         
         4.2     B|155:CA(TRP)       
         4.2     B|187:N(PRO)        
         4.2     B|85:CA(ASN)        
         4.1     A|90:C(PRO)         
         4.1     B|218:N(GLU)        
         4.1     B|215:C(LEU)        
         4.1     B|101:CA(PRO)       
         4.1     B|20:CA(LEU)        
         4.1     B|104:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     B|18:CA(VAL)        
         4.1     A|9:O(ARG)          
         4.1     A|111:CA(LEU)       
         4.0     B|186:O(HIS)        
         4.0     B|111:CA(LEU)       
         4.0     A|11:N(PRO)         
         4.0     A|216:CD(PRO)       
         4.0     B|178:CB(GLU)       
         4.0     B|185:O(THR)        
         4.0     B|243:CG1(VAL)      
         4.0     B|219:CB(THR)       
         4.0     B|11:CA(PRO)        
         3.9     B|218:O(GLU)        
         3.9     A|101:CA(PRO)       
         3.9     B|114:CA(LEU)       
         3.9     A|84:C(VAL)         
         3.9     A|215:CA(LEU)       
         3.8     B|46:O(TYR)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
