 
 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      2794.60       0.592
     ANGL bond angles (degs)        6406       2.000        1.30       0.811      8425.81       1.315
     TORS split-harmonic tors       1049       0.000       23.17       1.480         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.17                  3171.03       3.023
     TRIG.onal planes (angs)         110       2.000      0.0085       0.427        40.06       0.364
     PLAN general plane (angs)       666       5.000      0.0172       0.861      2469.02       3.707
     BCORrelations (angs*2)         4718      20.000       1.589       0.271      6936.73       1.470
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5144       4.000                             33109.18
     CHIRAL (gelly semiharmon)       584       5.000                                22.68
     SIM similarity restraint for NCS and/or TARGET                               6190.12
     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                           3.18 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond angles.  Worst is     6.5 sigs    93.45 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.3 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD

 Weighted rms      0.0107         1.298  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.677       1.506      -0.171       0.039      -4.387    A|187:CB=CG (PRO)
       1.417       1.336      -0.081       0.023      -3.525    A|185:C(THR)=A|186:N(HIS)
       1.608       1.525      -0.083       0.026      -3.197    B|215:CA=C (LEU)
       1.585       1.524      -0.061       0.020      -3.038    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.455     111.000      17.545       2.700       6.498    A|186:N=CA=C (HIS)
     136.703     121.700     -15.003       2.500      -6.001    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.237     111.000      14.763       2.700       5.468    B|218:N=CA=C (GLU)
      96.906     111.000      14.094       2.700       5.220    B|222:N=CA=C (PHE)
     134.199     121.700     -12.499       2.500      -5.000    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.330     112.100     -12.230       2.600      -4.704    A|87:N=CA=C (PRO)
     133.203     121.700     -11.503       2.500      -4.601    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     129.453     117.100     -12.353       2.800      -4.412    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.230     115.300      -9.930       2.300      -4.317    B|215:CA=CB=CG (LEU)
      99.387     111.000      11.613       2.700       4.301    A|86:N=CA=C (ASP)
     137.151     127.000     -10.151       2.400      -4.229    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     132.104     121.700     -10.404       2.500      -4.162    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.168     111.000     -11.168       2.700      -4.136    B|86:N=CA=C (ASP)
     100.017     111.000      10.983       2.700       4.068    B|155:N=CA=C (TRP)
     128.414     117.100     -11.314       2.800      -4.041    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     128.100     117.100     -11.000       2.800      -3.929    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     113.674     121.100       7.426       1.900       3.908    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.401     111.000     -10.401       2.700      -3.852    B|122:N=CA=C (LYS)
     131.267     121.700      -9.567       2.500      -3.827    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     102.354     112.100       9.746       2.600       3.748    A|216:N=CA=C (PRO)
     130.989     121.700      -9.289       2.500      -3.716    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     112.430     120.600       8.170       2.200       3.714    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      98.522     102.600       4.078       1.100       3.707    A|187:N=CA=CB (PRO)
     117.127     110.600      -6.527       1.800      -3.626    A|9:N=CA=CB (ARG)
     121.334     110.500     -10.834       3.000      -3.611    B|104:CD1=CG=CD2 (LEU)
     130.634     121.700      -8.934       2.500      -3.574    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.437     110.400      -7.037       2.000      -3.519    B|89:CB=CA=C (GLU)
     112.738     120.100       7.362       2.100       3.506    B|9:CA=C=O (ARG)
     120.247     111.000      -9.247       2.700      -3.425    A|147:N=CA=C (LYS)
     130.224     121.700      -8.524       2.500      -3.409    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.177     121.700      -8.477       2.500      -3.391    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     117.084     110.400      -6.684       2.000      -3.342    B|217:CB=CA=C (GLU)
     119.825     111.000      -8.825       2.700      -3.268    B|147:N=CA=C (LYS)
     120.587     113.400      -7.187       2.200      -3.267    B|85:CA=CB=CG (ASN)
     119.798     111.000      -8.798       2.700      -3.259    B|215:N=CA=C (LEU)
     119.686     111.000      -8.686       2.700      -3.217    A|239:N=CA=C (ASN)
     129.701     121.700      -8.001       2.500      -3.201    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     119.563     111.000      -8.563       2.700      -3.171    B|239:N=CA=C (ASN)
     125.865     117.100      -8.765       2.800      -3.130    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.256     113.400      -6.856       2.200      -3.116    B|178:CA=CB=CG (GLU)
     116.099     110.200      -5.899       1.900      -3.105    B|215:CB=CA=C (LEU)
     116.184     110.300      -5.884       1.900      -3.097    A|154:N=CA=CB (THR)
     129.419     121.700      -7.719       2.500      -3.088    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     119.255     111.000      -8.255       2.700      -3.058    B|186:N=CA=C (HIS)
     123.849     119.300      -4.549       1.500      -3.033    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     129.279     121.700      -7.579       2.500      -3.032    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.928      90.000      87.072      20.000       4.354    B|81:CA=CB=CG=CD1 (PHE)
       8.467      90.000      81.533      20.000       4.077    A|81:CA=CB=CG=CD1 (PHE)
       8.801      90.000      81.199      20.000       4.060    B|53:CA=CB=CG=CD1 (TRP)
       9.393      90.000      80.607      20.000       4.030    A|53:CA=CB=CG=CD1 (TRP)
     121.380     180.000      58.620      15.000       3.908    B|220:CA=CB=CG=SD (MET)
      12.163      90.000      77.837      20.000       3.892    A|139:CA=CB=CG=CD1 (TYR)
      12.715      90.000      77.285      20.000       3.864    B|139:CA=CB=CG=CD1 (TYR)
    -122.992    -180.000     -57.008      15.000      -3.801    B|287:N=CA=CB=SG (CYS)
    -123.511    -180.000     -56.489      15.000      -3.766    B|184:CB=CG=CD=NE (ARG)
     123.637     180.000      56.363      15.000       3.758    B|217:CA=CB=CG=CD (GLU)
    -123.837    -180.000     -56.163      15.000      -3.744    A|287:N=CA=CB=SG (CYS)
    -116.132     -60.000      56.132      15.000       3.742    A|220:N=CA=CB=CG (MET)
    -123.937    -180.000     -56.063      15.000      -3.738    B|22:CG=CD=CE=NZ (LYS)
    -124.344    -180.000     -55.656      15.000      -3.710    A|60:N=CA=CB=CG (MET)
     115.379      60.000     -55.379      15.000      -3.692    B|289:CA=CB=CG=CD2 (LEU)
    -124.961    -180.000     -55.039      15.000      -3.669    B|60:N=CA=CB=CG (MET)
     114.999      60.000     -54.999      15.000      -3.667    A|289:CA=CB=CG=CD2 (LEU)
    -125.245    -180.000     -54.755      15.000      -3.650    A|106:CA=CB=CG=CD (LYS)
     125.689     180.000      54.311      15.000       3.621    B|217:N=CA=CB=CG (GLU)
     125.881     180.000      54.119      15.000       3.608    A|204:CA=CB=CG1=CD1 (ILE)
    -113.815     -60.000      53.815      15.000       3.588    A|93:CA=CB=CG=CD2 (LEU)
    -113.420     -60.000      53.420      15.000       3.561    A|230:N=CA=CB=CG (LYS)
     126.654     180.000      53.346      15.000       3.556    B|104:CA=CB=CG=CD2 (LEU)
    -126.811    -180.000     -53.189      15.000      -3.546    B|289:N=CA=CB=CG (LEU)
    -126.815    -180.000     -53.185      15.000      -3.546    A|289:N=CA=CB=CG (LEU)
     126.820     180.000      53.180      15.000       3.545    A|122:CA=CB=CG=CD (LYS)
    -127.037    -180.000     -52.963      15.000      -3.531    B|242:N=CA=CB=CG2 (THR)
    -112.814     -60.000      52.814      15.000       3.521    A|206:CB=CG=CD=CE (LYS)
    -112.448     -60.000      52.448      15.000       3.497    B|206:CB=CG=CD=CE (LYS)
     127.974     180.000      52.026      15.000       3.468    A|89:CA=CB=CG=CD (GLU)
     111.799      60.000     -51.799      15.000      -3.453    B|154:N=CA=CB=CG2 (THR)
    -128.250    -180.000     -51.750      15.000      -3.450    B|208:N=CA=CB=CG (LEU)
     111.610      60.000     -51.610      15.000      -3.441    A|234:CG=CD=CE=NZ (LYS)
     128.638     180.000      51.362      15.000       3.424    A|111:CA=CB=CG=CD2 (LEU)
       8.858      60.000      51.142      15.000       3.409    B|12:CA=CB=CG=CD2 (LEU)
     129.228     180.000      50.772      15.000       3.385    B|111:CA=CB=CG=CD2 (LEU)
      10.227      60.000      49.773      15.000       3.318    B|215:N=CA=CB=CG (LEU)
    -130.472    -180.000     -49.528      15.000      -3.302    A|275:CA=CB=CG=CD (ARG)
     130.504     180.000      49.496      15.000       3.300    A|16:CG=CD=CE=NZ (LYS)
    -130.811    -180.000     -49.189      15.000      -3.279    B|275:CA=CB=CG=CD (ARG)
    -109.046     -60.000      49.046      15.000       3.270    B|181:N=CA=CB=CG (GLU)
    -108.928     -60.000      48.928      15.000       3.262    A|184:CB=CG=CD=NE (ARG)
     131.413     180.000      48.587      15.000       3.239    A|94:CA=CB=CG=CD (GLU)
    -132.553    -180.000     -47.447      15.000      -3.163    A|12:N=CA=CB=CG (LEU)
    -153.137     -90.000      63.137      20.000       3.157    A|186:CA=CB=CG=ND1 (HIS)
    -132.659    -180.000     -47.341      15.000      -3.156    A|186:N=CA=CB=CG (HIS)
    -107.256     -60.000      47.256      15.000       3.150    A|181:N=CA=CB=CG (GLU)
    -133.486    -180.000     -46.514      15.000      -3.101    B|9:N=CA=CB=CG (ARG)
    -133.735    -180.000     -46.265      15.000      -3.084    B|20:N=CA=CB=CG (LEU)
    -133.968    -180.000     -46.032      15.000      -3.069    A|184:N=CA=CB=CG (ARG)
    -105.987     -60.000      45.987      15.000       3.066    B|31:N=CA=CB=CG (LEU)
    -134.212    -180.000     -45.788      15.000      -3.053    B|260:N=CA=CB=CG (MET)
    -134.887    -180.000     -45.113      15.000      -3.008    A|122:N=CA=CB=CG (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.106       0.020       5.322    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.074       0.020       3.700    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.063       0.020       3.159    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.306       3.270       0.964       0.200       4.820    A|185:C(THR)=A|186:O(HIS)
       2.927       3.860       0.933       0.200       4.667    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.988       3.880       0.892       0.200       4.462    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.988       3.840       0.852       0.200       4.260    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.019       3.860       0.841       0.200       4.207    A|215:CD2(LEU)=A|220:CG(MET)
       2.687       3.520       0.833       0.200       4.163    B|184:CG=NH1 (ARG)
       3.040       3.870       0.830       0.200       4.148    B|215:CB(LEU)=B|216:CA(PRO)
       2.612       3.440       0.828       0.200       4.142    B|222:O(PHE)=B|223:CB(MET)
       2.257       3.040       0.783       0.200       3.915    A|216:O(PRO)=A|217:O(GLU)
       2.424       3.190       0.766       0.200       3.830    A|186:O(HIS)=A|187:CD(PRO)
       2.282       3.040       0.758       0.200       3.791    B|185:O(THR)=B|186:O(HIS)
       2.832       3.590       0.758       0.200       3.788    A|111:CA=CD1 (LEU)
       2.833       3.590       0.757       0.200       3.783    B|111:CA=CD1 (LEU)
       3.065       3.820       0.755       0.200       3.773    A|215:CD2(LEU)=A|220:SD(MET)
       2.719       3.440       0.721       0.200       3.603    A|93:O(LEU)=A|94:CB(GLU)
       2.754       3.470       0.716       0.200       3.580    B|218:O(GLU)=B|219:CB(THR)
       2.836       3.540       0.704       0.200       3.519    B|122:CB=CE (LYS)
       2.573       3.270       0.697       0.200       3.487    A|216:C(PRO)=A|217:O(GLU)
       2.870       3.550       0.680       0.200       3.400    B|86:N(ASP)=B|87:CA(PRO)
       2.916       3.590       0.674       0.200       3.371    B|31:CA=CD2 (LEU)
       2.370       3.040       0.670       0.200       3.350    B|219:O(THR)=B|222:O(PHE)
       2.796       3.460       0.664       0.200       3.321    B|185:O=CG2 (THR)
       2.907       3.570       0.663       0.200       3.313    B|18:CA(VAL)=B|19:CD(PRO)
       2.609       3.270       0.661       0.200       3.305    B|9:O(ARG)=B|10:C(PRO)
       2.929       3.590       0.661       0.200       3.303    A|247:CA=CD2 (LEU)
       2.614       3.270       0.656       0.200       3.280    A|217:O(GLU)=A|218:C(GLU)
       2.735       3.390       0.655       0.200       3.275    B|57:C=CG2 (ILE)
       2.946       3.590       0.644       0.200       3.221    A|289:CA=CD1 (LEU)
       2.628       3.270       0.642       0.200       3.211    A|91:O(SER)=A|92:C(GLY)
       2.950       3.590       0.640       0.200       3.200    B|289:CA=CD1 (LEU)
       3.220       3.860       0.640       0.200       3.199    B|12:CD1(LEU)=B|19:CB(PRO)
       2.285       2.920       0.635       0.200       3.175    A|186:N=O (HIS)
       2.936       3.570       0.634       0.200       3.168    A|86:CA(ASP)=A|87:CD(PRO)
       2.192       2.820       0.628       0.200       3.139    A|217:O(GLU)=A|219:N(THR)
       2.972       3.590       0.618       0.200       3.088    B|104:CA=CD1 (LEU)
       2.422       3.040       0.618       0.200       3.088    A|86:O(ASP)=A|89:O(GLU)
       3.053       3.670       0.617       0.200       3.087    B|215:CB(LEU)=B|216:C(PRO)
       2.777       3.390       0.613       0.200       3.067    B|204:C=CG2 (ILE)
       3.231       3.840       0.609       0.200       3.043    B|89:CG(GLU)=B|90:CD(PRO)
       2.965       3.570       0.605       0.200       3.025    B|109:CA(LEU)=B|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             5.87                B|178:O (GLU)        
             5.68                B|207:CG1 (ILE)      
             4.82                A|7:O (THR)          
             4.70                B|207:CD1 (ILE)      
             4.69                A|183:OG (SER)       
             4.42                A|183:CB (SER)       
             4.34                B|178:CB (GLU)       
             4.31                A|156:N (ASP)        
             4.29                B|156:N (ASP)        
             3.78                A|7:C (THR)          
             3.74                B|178:C (GLU)        
             3.64                B|207:CB (ILE)       
             3.60                B|207:O (ILE)        
             3.48                A|7:CB (THR)         
             3.11                B|92:CA (GLY)        
 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
            97.39                B|35:CG (GLN)        
            97.39                A|35:CG (GLN)        
            95.08                A|154:CG2 (THR)      
            95.08                B|154:CG2 (THR)      
            90.32                B|35:OE1 (GLN)       
            90.32                A|35:OE1 (GLN)       
            88.42                B|104:CD1 (LEU)      
            88.42                A|104:CD1 (LEU)      
            88.20                B|177:NE2 (GLN)      
            88.20                A|177:NE2 (GLN)      
            86.94                B|234:CD (LYS)       
            86.94                A|234:CD (LYS)       
            86.43                A|177:OE1 (GLN)      
            86.43                B|177:OE1 (GLN)      
            86.34                A|104:CD2 (LEU)      
            86.34                B|104:CD2 (LEU)      
            85.59                B|154:OG1 (THR)      
            85.59                A|154:OG1 (THR)      
            85.36                A|260:CG (MET)       
            85.36                B|260:CG (MET)       
            83.69                B|22:CG (LYS)        
            83.69                A|22:CG (LYS)        
            83.50                A|26:OE2 (GLU)       
            83.50                B|26:OE2 (GLU)       
            83.32                B|234:CG (LYS)       
            83.32                A|234:CG (LYS)       
            79.70                B|260:CE (MET)       
            79.70                A|260:CE (MET)       
            76.84                B|26:OE1 (GLU)       
            76.84                A|26:OE1 (GLU)       
            71.91                B|35:NE2 (GLN)       
            71.91                A|35:NE2 (GLN)       
            70.27                B|178:OE2 (GLU)      
            67.86                A|22:CD (LYS)        
            67.86                B|22:CD (LYS)        
            65.38                B|178:CD (GLU)       
            60.48                B|23:CE1 (TYR)       
            60.48                A|23:CE1 (TYR)       
            60.22                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.761
        15.3     A|186:O(HIS)        
        15.0     A|186:C(HIS)        
        12.5     A|217:O(GLU)        
        11.8     A|187:CD(PRO)       
        11.1     A|187:N(PRO)        
        10.9     A|186:CA(HIS)       
         9.7     A|185:C(THR)        
         9.5     A|215:CD2(LEU)      
         9.1     A|187:CA(PRO)       
         9.0     B|215:CB(LEU)       
         8.6     A|186:N(HIS)        
         8.4     A|86:CA(ASP)        
         8.3     B|222:O(PHE)        
         8.0     B|215:CA(LEU)       
         8.0     A|90:CG(PRO)        
         8.0     A|247:CD2(LEU)      
         8.0     A|86:N(ASP)         
         8.0     B|186:CA(HIS)       
         7.5     A|89:CG(GLU)        
         7.4     B|187:CA(PRO)       
         7.2     B|155:C(TRP)        
         7.1     B|10:C(PRO)         
         6.9     A|85:C(ASN)         
         6.9     A|87:CB(PRO)        
         6.7     A|10:C(PRO)         
         6.5     B|186:C(HIS)        
         6.5     B|86:CA(ASP)        
         6.4     A|91:C(SER)         
         6.3     A|90:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.3     A|216:O(PRO)        
         6.1     A|10:CA(PRO)        
         6.1     A|185:O(THR)        
         6.1     B|10:CA(PRO)        
         6.0     A|86:O(ASP)         
         6.0     B|185:O(THR)        
         6.0     B|186:O(HIS)        
         5.9     B|184:CG(ARG)       
         5.9     A|93:O(LEU)         
         5.9     A|187:C(PRO)        
         5.8     B|90:CD(PRO)        
         5.8     B|243:CG1(VAL)      
         5.8     A|87:CA(PRO)        
         5.8     A|58:CD2(LEU)       
         5.8     A|90:O(PRO)         
         5.8     A|91:O(SER)         
         5.7     B|9:C(ARG)          
         5.6     B|9:CA(ARG)         
         5.5     B|215:C(LEU)        
         5.5     B|223:CB(MET)       
         5.4     A|87:C(PRO)         
         5.4     B|216:CA(PRO)       
         5.4     B|187:N(PRO)        
         5.4     B|9:O(ARG)          
         5.3     A|9:CA(ARG)         
         5.2     B|86:N(ASP)         
         5.2     A|218:C(GLU)        
         5.2     B|87:CA(PRO)        
         5.2     A|11:C(PRO)         
         5.1     A|11:CA(PRO)        
         5.1     B|222:C(PHE)        
         5.1     B|218:N(GLU)        
         5.1     A|94:CB(GLU)        
         5.1     A|84:C(VAL)         
         5.1     B|104:CD1(LEU)      
         5.0     B|109:CA(LEU)       
         5.0     A|216:C(PRO)        
         4.9     B|122:CB(LYS)       
         4.8     A|219:N(THR)        
         4.7     B|12:CA(LEU)        
         4.6     B|218:O(GLU)        
         4.6     A|220:SD(MET)       
         4.6     B|122:N(LYS)        
         4.6     B|155:CA(TRP)       
         4.6     B|219:O(THR)        
         4.5     A|247:CA(LEU)       
         4.5     B|89:CA(GLU)        
         4.5     B|218:CA(GLU)       
         4.4     B|84:C(VAL)         
         4.4     B|156:CA(ASP)       
         4.4     B|219:CB(THR)       
         4.4     A|92:C(GLY)         
         4.4     B|90:CA(PRO)        
         4.4     A|93:C(LEU)         
         4.4     B|156:N(ASP)        
         4.3     B|86:C(ASP)         
         4.3     B|184:NH1(ARG)      
         4.3     B|90:C(PRO)         
         4.2     B|222:CA(PHE)       
         4.2     A|89:O(GLU)         
         4.2     B|247:CD1(LEU)      
         4.2     B|46:CA(TYR)        
         4.2     B|111:CA(LEU)       
         4.2     A|46:CA(TYR)        
         4.2     A|90:CA(PRO)        
         4.2     B|101:CA(PRO)       
         4.2     A|111:CA(LEU)       
         4.2     B|85:CA(ASN)        
         4.1     B|122:CA(LYS)       
         4.1     B|186:N(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
