 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.537      2716.65       0.576
     ANGL bond angles (degs)        6406       2.000        1.26       0.788      7950.22       1.241
     TORS split-harmonic tors       1049       0.000       23.21       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.21                  3181.20       3.033
     TRIG.onal planes (angs)         110       2.000      0.0085       0.423        39.39       0.358
     PLAN general plane (angs)       666       5.000      0.0165       0.826      2273.12       3.413
     BCORrelations (angs*2)         4718      20.000       1.598       0.273      7011.26       1.486
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5116       4.000                             32027.52
     CHIRAL (gelly semiharmon)       584       5.000                                15.51
     SIM similarity restraint for NCS and/or TARGET                              12311.04
     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      0.0105         1.261  (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      -4.249    A|187:CB=CG (PRO)
       1.590       1.524      -0.066       0.020      -3.281    A|187:CA=C (PRO)
       1.604       1.525      -0.079       0.026      -3.036    B|86:CA=C (ASP)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.082     121.700     -13.382       2.500      -5.353    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.256     111.000      12.744       2.700       4.720    B|222:N=CA=C (PHE)
      98.434     111.000      12.566       2.700       4.654    A|186:N=CA=C (HIS)
      98.780     111.000      12.220       2.700       4.526    A|86:N=CA=C (ASP)
     137.845     127.000     -10.845       2.400      -4.519    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.016     111.000      11.984       2.700       4.439    B|218:N=CA=C (GLU)
     132.202     121.700     -10.502       2.500      -4.201    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     132.191     121.700     -10.491       2.500      -4.196    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.245     111.000     -11.245       2.700      -4.165    B|86:N=CA=C (ASP)
     128.140     117.100     -11.040       2.800      -3.943    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.921     111.600     -10.321       2.700      -3.823    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)
     100.738     111.000      10.262       2.700       3.801    A|93:N=CA=C (LEU)
     114.017     121.100       7.083       1.900       3.728    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     112.428     120.600       8.172       2.200       3.715    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     130.945     121.700      -9.245       2.500      -3.698    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.229     111.000       9.771       2.700       3.619    B|155:N=CA=C (TRP)
     130.744     121.700      -9.044       2.500      -3.618    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.577     121.700      -8.877       2.500      -3.551    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.466     121.700      -8.766       2.500      -3.507    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.213     111.000      -9.213       2.700      -3.412    A|239:N=CA=C (ASN)
     103.738     110.200       6.462       1.900       3.401    A|247:CB=CA=C (LEU)
     120.145     111.000      -9.145       2.700      -3.387    B|239:N=CA=C (ASN)
     116.562     110.200      -6.362       1.900      -3.348    B|215:CB=CA=C (LEU)
     119.933     111.000      -8.933       2.700      -3.309    A|147:N=CA=C (LYS)
     119.926     111.000      -8.926       2.700      -3.306    B|122:N=CA=C (LYS)
     120.624     112.100      -8.524       2.600      -3.278    A|87:N=CA=C (PRO)
     120.498     113.400      -7.098       2.200      -3.226    B|178:CA=CB=CG (GLU)
     102.306     111.000       8.694       2.700       3.220    B|223:N=CA=C (MET)
     118.458     111.700      -6.758       2.100      -3.218    A|87:CB=CA=C (PRO)
     103.978     110.400       6.422       2.000       3.211    B|178:CB=CA=C (GLU)
     122.667     115.300      -7.367       2.300      -3.203    B|215:CA=CB=CG (LEU)
     120.057     110.500      -9.557       3.000      -3.186    B|104:CD1=CG=CD2 (LEU)
     116.731     110.400      -6.331       2.000      -3.166    B|247:N=CA=CB (LEU)
     129.603     121.700      -7.903       2.500      -3.161    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.275     110.600      -5.675       1.800      -3.153    B|89:N=CA=CB (GLU)
     116.627     110.400      -6.227       2.000      -3.113    B|89:CB=CA=C (GLU)
     118.885     113.600      -5.285       1.700      -3.109    A|186:CA=CB=CG (HIS)
     116.190     110.300      -5.890       1.900      -3.100    A|154:N=CA=CB (THR)
     119.334     111.000      -8.334       2.700      -3.087    B|147:N=CA=C (LYS)
     102.849     111.000       8.151       2.700       3.019    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.736      90.000      87.264      20.000       4.363    B|81:CA=CB=CG=CD1 (PHE)
       7.940      90.000      82.060      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)
       9.174      90.000      80.826      20.000       4.041    A|81:CA=CB=CG=CD1 (PHE)
    -120.004    -180.000     -59.996      15.000      -4.000    A|220:N=CA=CB=CG (MET)
    -120.005    -180.000     -59.995      15.000      -4.000    A|60:N=CA=CB=CG (MET)
    -120.724    -180.000     -59.276      15.000      -3.952    B|60:N=CA=CB=CG (MET)
     120.782     180.000      59.218      15.000       3.948    A|122:CA=CB=CG=CD (LYS)
     119.183      60.000     -59.183      15.000      -3.946    B|220:CA=CB=CG=SD (MET)
      13.012      90.000      76.988      20.000       3.849    A|139:CA=CB=CG=CD1 (TYR)
     122.349     180.000      57.651      15.000       3.843    B|104:CA=CB=CG=CD2 (LEU)
    -117.385     -60.000      57.385      15.000       3.826    B|208:N=CA=CB=CG (LEU)
      13.558      90.000      76.442      20.000       3.822    B|139:CA=CB=CG=CD1 (TYR)
    -122.913    -180.000     -57.087      15.000      -3.806    B|58:N=CA=CB=CG (LEU)
    -123.288    -180.000     -56.712      15.000      -3.781    B|20:N=CA=CB=CG (LEU)
    -123.710    -180.000     -56.290      15.000      -3.753    B|287:N=CA=CB=SG (CYS)
     115.714      60.000     -55.714      15.000      -3.714    B|289:CA=CB=CG=CD2 (LEU)
     115.651      60.000     -55.651      15.000      -3.710    A|289:CA=CB=CG=CD2 (LEU)
    -124.360    -180.000     -55.640      15.000      -3.709    A|230:N=CA=CB=CG (LYS)
    -124.523    -180.000     -55.477      15.000      -3.698    A|287:N=CA=CB=SG (CYS)
     126.112     180.000      53.888      15.000       3.593    A|94:CA=CB=CG=CD (GLU)
    -113.866     -60.000      53.866      15.000       3.591    B|31:N=CA=CB=CG (LEU)
    -126.493    -180.000     -53.507      15.000      -3.567    A|106:CA=CB=CG=CD (LYS)
    -113.328     -60.000      53.328      15.000       3.555    A|93:CA=CB=CG=CD2 (LEU)
     113.245      60.000     -53.245      15.000      -3.550    B|204:CA=CB=CG1=CD1 (ILE)
    -126.827    -180.000     -53.173      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
     127.600     180.000      52.400      15.000       3.493    A|16:CG=CD=CE=NZ (LYS)
     112.107      60.000     -52.107      15.000      -3.474    B|154:N=CA=CB=CG2 (THR)
    -128.168    -180.000     -51.832      15.000      -3.455    B|9:N=CA=CB=CG (ARG)
       8.297      60.000      51.703      15.000       3.447    B|215:N=CA=CB=CG (LEU)
    -128.427    -180.000     -51.573      15.000      -3.438    A|275:CA=CB=CG=CD (ARG)
    -128.478    -180.000     -51.522      15.000      -3.435    B|275:CA=CB=CG=CD (ARG)
    -128.658    -180.000     -51.342      15.000      -3.423    A|289:N=CA=CB=CG (LEU)
    -128.726    -180.000     -51.274      15.000      -3.418    A|31:N=CA=CB=CG (LEU)
    -129.018    -180.000     -50.982      15.000      -3.399    B|289:N=CA=CB=CG (LEU)
    -129.023    -180.000     -50.977      15.000      -3.398    B|247:CA=CB=CG=CD2 (LEU)
    -110.737     -60.000      50.737      15.000       3.382    A|206:CB=CG=CD=CE (LYS)
     129.437     180.000      50.563      15.000       3.371    A|111:CA=CB=CG=CD2 (LEU)
    -110.095     -60.000      50.095      15.000       3.340    B|206:CB=CG=CD=CE (LYS)
     130.025     180.000      49.975      15.000       3.332    B|111:CA=CB=CG=CD2 (LEU)
    -130.103    -180.000     -49.897      15.000      -3.326    A|58:N=CA=CB=CG (LEU)
    -130.787    -180.000     -49.213      15.000      -3.281    B|22:CG=CD=CE=NZ (LYS)
    -131.347    -180.000     -48.653      15.000      -3.244    A|122:N=CA=CB=CG (LYS)
    -131.721    -180.000     -48.279      15.000      -3.219    B|260:N=CA=CB=CG (MET)
    -131.995    -180.000     -48.005      15.000      -3.200    A|186:N=CA=CB=CG (HIS)
    -107.948     -60.000      47.948      15.000       3.197    A|184:CB=CG=CD=NE (ARG)
     107.574      60.000     -47.574      15.000      -3.172    B|217:CA=CB=CG=CD (GLU)
    -132.716    -180.000     -47.284      15.000      -3.152    A|12:N=CA=CB=CG (LEU)
     133.012     180.000      46.988      15.000       3.133    B|223:CB=CG=SD=CE (MET)
     106.844      60.000     -46.844      15.000      -3.123    A|201:CG=CD=CE=NZ (LYS)
     -13.616     -60.000     -46.384      15.000      -3.092    B|12:CA=CB=CG=CD2 (LEU)
    -105.814     -60.000      45.814      15.000       3.054    B|181:N=CA=CB=CG (GLU)
     105.692      60.000     -45.692      15.000      -3.046    B|201:CG=CD=CE=NZ (LYS)
    -105.478     -60.000      45.478      15.000       3.032    A|209:N=CA=CB=CG (GLU)
    -134.531    -180.000     -45.469      15.000      -3.031    B|184:CB=CG=CD=NE (ARG)
    -134.905    -180.000     -45.095      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       4.165    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.067       0.020       3.348    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
       2.391       3.270       0.879       0.200       4.393    A|185:C(THR)=A|186:O(HIS)
       3.061       3.870       0.809       0.200       4.046    B|215:CB(LEU)=B|216:CA(PRO)
       2.419       3.190       0.771       0.200       3.854    A|186:O(HIS)=A|187:CD(PRO)
       2.757       3.520       0.763       0.200       3.816    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       3.671    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)
       2.870       3.570       0.700       0.200       3.502    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       3.469    A|215:CD2(LEU)=A|220:CG(MET)
       2.790       3.470       0.680       0.200       3.402    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)
       3.224       3.880       0.656       0.200       3.278    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       3.196    A|185:O(THR)=A|186:O(HIS)
       2.959       3.590       0.631       0.200       3.156    B|12:CA=CD2 (LEU)
       2.919       3.550       0.631       0.200       3.154    B|86:N(ASP)=B|87:CA(PRO)
       2.962       3.590       0.628       0.200       3.139    B|31:CA=CD2 (LEU)
       2.835       3.460       0.625       0.200       3.123    B|185:O=CG2 (THR)
       3.264       3.880       0.616       0.200       3.081    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.976       3.590       0.614       0.200       3.069    A|31:CA=CD1 (LEU)
       2.957       3.570       0.613       0.200       3.067    A|86:CA(ASP)=A|87:CD(PRO)
       2.981       3.590       0.609       0.200       3.047    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)
             4.61                A|156:N (ASP)        
             4.52                B|156:N (ASP)        
             4.50                A|7:C (THR)          
             4.44                A|21:O (ILE)         
             4.32                B|31:CG (LEU)        
             4.29                A|31:CG (LEU)        
             3.83                B|204:CG1 (ILE)      
             3.77                A|9:O (ARG)          
             3.75                B|9:O (ARG)          
             3.69                B|61:CD1 (ILE)       
             3.68                A|61:CD1 (ILE)       
             3.65                A|204:CG1 (ILE)      
             3.18                A|204:CD1 (ILE)      
             3.16                A|204:CG2 (ILE)      
             3.14                B|204:CD1 (ILE)      
             3.13                B|204:CG2 (ILE)      
             3.13                A|7:O (THR)          
             3.08                B|247:CG (LEU)       
             3.06                A|21: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)        
            96.85                A|28:CD1 (LEU)       
            96.85                B|28:CD1 (LEU)       
            95.36                B|35:CG (GLN)        
            95.36                A|35:CG (GLN)        
            93.88                B|154:CG2 (THR)      
            93.88                A|154:CG2 (THR)      
            90.75                B|31:CD2 (LEU)       
            90.75                A|31:CD2 (LEU)       
            89.75                A|247:CD2 (LEU)      
            89.75                B|247:CD2 (LEU)      
            89.34                A|260:CG (MET)       
            89.34                B|260:CG (MET)       
            88.98                A|104:CD1 (LEU)      
            88.98                B|104:CD1 (LEU)      
            87.63                B|177:OE1 (GLN)      
            87.63                A|177:OE1 (GLN)      
            87.57                A|260:CE (MET)       
            87.57                B|260:CE (MET)       
            86.90                A|230:CE (LYS)       
            86.90                B|230:CE (LYS)       
            86.03                B|104:CD2 (LEU)      
            86.03                A|104:CD2 (LEU)      
            85.95                B|177:NE2 (GLN)      
            85.95                A|177:NE2 (GLN)      
            85.65                A|234:CG (LYS)       
            85.65                B|234:CG (LYS)       
            85.50                B|234:CD (LYS)       
            85.50                A|234:CD (LYS)       
            85.49                B|35:OE1 (GLN)       
            85.49                A|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)      
            85.12                B|31:CD1 (LEU)       
            85.12                A|31:CD1 (LEU)       
            84.87                A|116:OE1 (GLN)      
            84.87                B|116:OE1 (GLN)      
            83.65                A|154:OG1 (THR)      
            83.65                B|154:OG1 (THR)      
            82.83                B|230:CD (LYS)       
            82.83                A|230:CD (LYS)       
            82.59                A|26:OE2 (GLU)       
            82.59                B|26:OE2 (GLU)       
            82.28                A|116:NE2 (GLN)      
            82.28                B|116:NE2 (GLN)      
            81.52                B|28:CD2 (LEU)       
            81.52                A|28:CD2 (LEU)       
            80.33                A|247:CB (LEU)       
            80.33                B|247:CB (LEU)       
            79.73                A|26:OE1 (GLU)       
            79.73                B|26:OE1 (GLU)       
            79.02                A|120:OD1 (ASP)      
            79.02                B|120:OD1 (ASP)      
            77.41                B|230:NZ (LYS)       
            77.41                A|230:NZ (LYS)       
            75.70                A|9:CG (ARG)         
            75.70                B|9:CG (ARG)         
            75.33                B|98:OD2 (ASP)       
            75.33                A|98:OD2 (ASP)       
            74.34                A|230:CG (LYS)       
            74.34                B|230:CG (LYS)       
            74.13                A|9:CD (ARG)         
            74.13                B|9:CD (ARG)         
            74.08                B|35:NE2 (GLN)       
            74.08                A|35:NE2 (GLN)       
            71.34                B|98:OD1 (ASP)       
            71.34                A|98:OD1 (ASP)       
            70.70                B|22:CD (LYS)        
            70.70                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)       
            68.66                A|9:NE (ARG)         
            68.66                B|9:NE (ARG)         
            67.73                A|234:CE (LYS)       
            67.73                B|234:CE (LYS)       
            67.62                A|28:CG (LEU)        
            67.62                B|28:CG (LEU)        
            65.88                A|98:CG (ASP)        
            65.88                B|98:CG (ASP)        
            64.38                A|9:CZ (ARG)         
            64.38                B|9:CZ (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.706
        13.1     A|186:O(HIS)        
        11.3     A|186:C(HIS)        
         9.2     A|187:CD(PRO)       
         8.8     A|217:O(GLU)        
         8.6     A|187:N(PRO)        
         8.2     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)      
         7.1     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         6.8     B|186:CA(HIS)       
         6.6     A|86:O(ASP)         
         6.5     B|86:CA(ASP)        
         6.4     B|222:O(PHE)        
         6.4     B|215:CA(LEU)       
         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|247:CD2(LEU)      
         6.0     A|185:O(THR)        
         5.9     A|10:CA(PRO)        
         5.9     A|87:CB(PRO)        
         5.8     A|87:CA(PRO)        
         5.8     A|86:OD1(ASP)       
         5.7     A|85:C(ASN)         
         5.6     A|187:C(PRO)        
         5.6     B|187:CA(PRO)       
         5.4     A|94:CB(GLU)        
         5.4     A|93:O(LEU)         
         5.4     B|10:CA(PRO)        
         5.3     B|86:N(ASP)         
         5.3     A|11:C(PRO)         
         5.3     B|184:CG(ARG)       
         5.3     A|89:CG(GLU)        
         5.1     B|186:C(HIS)        
         5.0     B|12:CA(LEU)        
         5.0     B|109:CA(LEU)       
         4.9     A|11:CA(PRO)        
         4.9     A|9:CA(ARG)         
         4.9     B|122:CB(LYS)       
         4.8     A|247:CA(LEU)       
         4.8     B|156:N(ASP)        
         4.8     B|222:C(PHE)        
         4.7     A|86:C(ASP)         
         4.7     B|89:CA(GLU)        
         4.7     B|216:CA(PRO)       
         4.7     A|89:CB(GLU)        
         4.7     B|223:CB(MET)       
         4.7     A|90:CG(PRO)        
         4.6     B|87:CA(PRO)        
         4.6     B|156:CA(ASP)       
         4.6     A|93:C(LEU)         
         4.6     A|207:CG2(ILE)      
         4.5     B|9:CA(ARG)         
         4.5     B|90:CD(PRO)        
         4.5     A|90:CA(PRO)        
         4.5     B|86:C(ASP)         
         4.5     A|58:CD1(LEU)       
         4.5     B|104:CD1(LEU)      
         4.4     A|219:N(THR)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     B|90:CA(PRO)        
         4.3     A|216:C(PRO)        
         4.2     B|155:CA(TRP)       
         4.2     B|90:C(PRO)         
         4.2     B|85:CA(ASN)        
         4.2     A|90:O(PRO)         
         4.2     B|187:CD(PRO)       
         4.2     B|218:N(GLU)        
         4.1     B|101:CA(PRO)       
         4.1     A|90:C(PRO)         
         4.1     B|104:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     A|111:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     B|20:CA(LEU)        
         4.1     A|11:N(PRO)         
         4.1     A|9:O(ARG)          
         4.0     B|18:CA(VAL)        
         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|187:N(PRO)        
         4.0     B|219:CB(THR)       
         4.0     A|101:CA(PRO)       
         4.0     B|215:C(LEU)        
         3.9     B|218:O(GLU)        
         3.9     B|11:CA(PRO)        
         3.9     B|114:CA(LEU)       
         3.9     A|84:C(VAL)         
         3.9     B|46:O(TYR)         
         3.9     A|220:SD(MET)       
         3.9     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)
