 
 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      2792.01       0.592
     ANGL bond angles (degs)        6406       2.000        1.30       0.811      8418.59       1.314
     TORS split-harmonic tors       1049       0.000       23.17       1.480         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.17                  3171.42       3.023
     TRIG.onal planes (angs)         110       2.000      0.0086       0.428        40.21       0.366
     PLAN general plane (angs)       666       5.000      0.0171       0.857      2447.84       3.675
     BCORrelations (angs*2)         4718      20.000       1.591       0.272      6955.57       1.474
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5137       4.000                             33058.43
     CHIRAL (gelly semiharmon)       584       5.000                                23.99
     SIM similarity restraint for NCS and/or TARGET                               6155.30
     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                           3.17 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         5 bond angles.  Worst is     6.5 sigs    93.49 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         1.297  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.689       1.506      -0.183       0.039      -4.680    A|187:CB=CG (PRO)
       1.417       1.336      -0.081       0.023      -3.525    A|185:C(THR)=A|186:N(HIS)
       1.612       1.525      -0.087       0.026      -3.328    B|215:CA=C (LEU)
       1.585       1.524      -0.061       0.020      -3.036    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.489     111.000      17.511       2.700       6.485    A|186:N=CA=C (HIS)
     136.718     121.700     -15.018       2.500      -6.007    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.307     111.000      14.693       2.700       5.442    B|218:N=CA=C (GLU)
      96.900     111.000      14.100       2.700       5.222    B|222:N=CA=C (PHE)
     134.389     121.700     -12.689       2.500      -5.076    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.398     112.100     -12.298       2.600      -4.730    A|87:N=CA=C (PRO)
     132.896     121.700     -11.196       2.500      -4.478    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     129.420     117.100     -12.320       2.800      -4.400    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.289     111.000      11.711       2.700       4.337    A|86:N=CA=C (ASP)
     137.059     127.000     -10.059       2.400      -4.191    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.238     111.000     -11.238       2.700      -4.162    B|86:N=CA=C (ASP)
     124.822     115.300      -9.522       2.300      -4.140    B|215:CA=CB=CG (LEU)
     131.937     121.700     -10.237       2.500      -4.095    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     100.048     111.000      10.952       2.700       4.056    B|155:N=CA=C (TRP)
     128.393     117.100     -11.293       2.800      -4.033    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     128.160     117.100     -11.060       2.800      -3.950    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     113.760     121.100       7.340       1.900       3.863    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.341     111.000     -10.341       2.700      -3.830    B|122:N=CA=C (LYS)
     131.243     121.700      -9.543       2.500      -3.817    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     102.381     112.100       9.719       2.600       3.738    A|216:N=CA=C (PRO)
     130.996     121.700      -9.296       2.500      -3.718    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     112.502     120.600       8.098       2.200       3.681    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.333     110.500     -10.833       3.000      -3.611    B|104:CD1=CG=CD2 (LEU)
      98.677     102.600       3.923       1.100       3.567    A|187:N=CA=CB (PRO)
     130.585     121.700      -8.885       2.500      -3.554    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.963     110.600      -6.363       1.800      -3.535    A|9:N=CA=CB (ARG)
     112.825     120.100       7.275       2.100       3.464    B|9:CA=C=O (ARG)
     117.284     110.400      -6.884       2.000      -3.442    B|217:CB=CA=C (GLU)
     120.230     111.000      -9.230       2.700      -3.419    A|147:N=CA=C (LYS)
     130.217     121.700      -8.517       2.500      -3.407    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.061     121.700      -8.361       2.500      -3.344    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     120.656     113.400      -7.256       2.200      -3.298    B|85:CA=CB=CG (ASN)
     119.712     111.000      -8.712       2.700      -3.227    A|239:N=CA=C (ASN)
     119.706     111.000      -8.706       2.700      -3.225    B|147:N=CA=C (LYS)
     119.656     111.000      -8.656       2.700      -3.206    B|215:N=CA=C (LEU)
     119.608     111.000      -8.608       2.700      -3.188    B|186:N=CA=C (HIS)
     119.608     111.000      -8.608       2.700      -3.188    B|239:N=CA=C (ASN)
     129.649     121.700      -7.949       2.500      -3.180    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     124.037     119.300      -4.737       1.500      -3.158    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     120.319     113.400      -6.919       2.200      -3.145    B|178:CA=CB=CG (GLU)
     116.669     110.400      -6.269       2.000      -3.134    B|89:CB=CA=C (GLU)
     116.219     110.300      -5.919       1.900      -3.115    A|154:N=CA=CB (THR)
     116.064     110.200      -5.864       1.900      -3.086    B|215:CB=CA=C (LEU)
     102.815     111.000       8.185       2.700       3.031    A|93:N=CA=C (LEU)
     125.559     117.100      -8.459       2.800      -3.021    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     129.215     121.700      -7.515       2.500      -3.006    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.926      90.000      87.074      20.000       4.354    B|81:CA=CB=CG=CD1 (PHE)
       8.513      90.000      81.487      20.000       4.074    A|81:CA=CB=CG=CD1 (PHE)
       8.750      90.000      81.250      20.000       4.062    B|53:CA=CB=CG=CD1 (TRP)
       9.345      90.000      80.655      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
     121.322     180.000      58.678      15.000       3.912    B|220:CA=CB=CG=SD (MET)
      12.110      90.000      77.890      20.000       3.894    A|139:CA=CB=CG=CD1 (TYR)
      12.680      90.000      77.320      20.000       3.866    B|139:CA=CB=CG=CD1 (TYR)
    -122.984    -180.000     -57.016      15.000      -3.801    B|287:N=CA=CB=SG (CYS)
     123.133     180.000      56.867      15.000       3.791    B|217:CA=CB=CG=CD (GLU)
    -116.441     -60.000      56.441      15.000       3.763    A|220:N=CA=CB=CG (MET)
    -123.733    -180.000     -56.267      15.000      -3.751    B|22:CG=CD=CE=NZ (LYS)
    -123.759    -180.000     -56.241      15.000      -3.749    A|287:N=CA=CB=SG (CYS)
    -123.907    -180.000     -56.093      15.000      -3.740    B|184:CB=CG=CD=NE (ARG)
    -124.046    -180.000     -55.954      15.000      -3.730    A|60:N=CA=CB=CG (MET)
    -124.670    -180.000     -55.330      15.000      -3.689    B|60:N=CA=CB=CG (MET)
     115.106      60.000     -55.106      15.000      -3.674    B|289:CA=CB=CG=CD2 (LEU)
    -125.186    -180.000     -54.814      15.000      -3.654    A|106:CA=CB=CG=CD (LYS)
     114.777      60.000     -54.777      15.000      -3.652    A|289:CA=CB=CG=CD2 (LEU)
    -113.861     -60.000      53.861      15.000       3.591    A|230:N=CA=CB=CG (LYS)
    -113.798     -60.000      53.798      15.000       3.587    A|93:CA=CB=CG=CD2 (LEU)
     126.276     180.000      53.724      15.000       3.582    B|104:CA=CB=CG=CD2 (LEU)
     126.493     180.000      53.507      15.000       3.567    B|217:N=CA=CB=CG (GLU)
     126.515     180.000      53.485      15.000       3.566    A|122:CA=CB=CG=CD (LYS)
    -126.725    -180.000     -53.275      15.000      -3.552    A|289:N=CA=CB=CG (LEU)
     126.758     180.000      53.242      15.000       3.549    A|204:CA=CB=CG1=CD1 (ILE)
    -126.872    -180.000     -53.128      15.000      -3.542    B|289:N=CA=CB=CG (LEU)
    -127.017    -180.000     -52.983      15.000      -3.532    B|242:N=CA=CB=CG2 (THR)
    -112.975     -60.000      52.975      15.000       3.532    A|206:CB=CG=CD=CE (LYS)
    -112.566     -60.000      52.566      15.000       3.504    B|206:CB=CG=CD=CE (LYS)
    -127.646    -180.000     -52.354      15.000      -3.490    B|208:N=CA=CB=CG (LEU)
       8.216      60.000      51.784      15.000       3.452    B|12:CA=CB=CG=CD2 (LEU)
     111.767      60.000     -51.767      15.000      -3.451    B|154:N=CA=CB=CG2 (THR)
     111.492      60.000     -51.492      15.000      -3.433    A|234:CG=CD=CE=NZ (LYS)
     128.670     180.000      51.330      15.000       3.422    A|111:CA=CB=CG=CD2 (LEU)
     129.215     180.000      50.785      15.000       3.386    B|111:CA=CB=CG=CD2 (LEU)
     129.291     180.000      50.709      15.000       3.381    A|89:CA=CB=CG=CD (GLU)
      10.288      60.000      49.712      15.000       3.314    B|215:N=CA=CB=CG (LEU)
     130.386     180.000      49.614      15.000       3.308    A|16:CG=CD=CE=NZ (LYS)
    -130.465    -180.000     -49.535      15.000      -3.302    A|275:CA=CB=CG=CD (ARG)
    -130.711    -180.000     -49.289      15.000      -3.286    B|275:CA=CB=CG=CD (ARG)
    -108.999     -60.000      48.999      15.000       3.267    B|181:N=CA=CB=CG (GLU)
    -108.877     -60.000      48.877      15.000       3.258    A|184:CB=CG=CD=NE (ARG)
     131.178     180.000      48.822      15.000       3.255    A|94:CA=CB=CG=CD (GLU)
    -132.351    -180.000     -47.649      15.000      -3.177    A|12:N=CA=CB=CG (LEU)
    -132.695    -180.000     -47.305      15.000      -3.154    A|186:N=CA=CB=CG (HIS)
    -152.701     -90.000      62.701      20.000       3.135    A|186:CA=CB=CG=ND1 (HIS)
    -107.018     -60.000      47.018      15.000       3.135    A|181:N=CA=CB=CG (GLU)
    -133.019    -180.000     -46.981      15.000      -3.132    B|9:N=CA=CB=CG (ARG)
    -133.186    -180.000     -46.814      15.000      -3.121    B|20:N=CA=CB=CG (LEU)
    -106.083     -60.000      46.083      15.000       3.072    B|31:N=CA=CB=CG (LEU)
    -133.919    -180.000     -46.081      15.000      -3.072    A|184:N=CA=CB=CG (ARG)
    -134.131    -180.000     -45.869      15.000      -3.058    B|260:N=CA=CB=CG (MET)
    -134.763    -180.000     -45.237      15.000      -3.016    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       5.280    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.071       0.020       3.538    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.062       0.020       3.114    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
       2.305       3.270       0.965       0.200       4.824    A|185:C(THR)=A|186:O(HIS)
       2.925       3.860       0.935       0.200       4.673    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.998       3.880       0.882       0.200       4.409    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.022       3.860       0.838       0.200       4.192    A|215:CD2(LEU)=A|220:CG(MET)
       3.008       3.840       0.832       0.200       4.162    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.691       3.520       0.829       0.200       4.146    B|184:CG=NH1 (ARG)
       3.042       3.870       0.828       0.200       4.140    B|215:CB(LEU)=B|216:CA(PRO)
       2.615       3.440       0.825       0.200       4.126    B|222:O(PHE)=B|223:CB(MET)
       2.265       3.040       0.775       0.200       3.875    A|216:O(PRO)=A|217:O(GLU)
       2.425       3.190       0.765       0.200       3.826    A|186:O(HIS)=A|187:CD(PRO)
       2.832       3.590       0.758       0.200       3.788    A|111:CA=CD1 (LEU)
       2.835       3.590       0.755       0.200       3.775    B|111:CA=CD1 (LEU)
       3.067       3.820       0.753       0.200       3.763    A|215:CD2(LEU)=A|220:SD(MET)
       2.288       3.040       0.752       0.200       3.759    B|185:O(THR)=B|186:O(HIS)
       2.722       3.440       0.718       0.200       3.588    A|93:O(LEU)=A|94:CB(GLU)
       2.762       3.470       0.708       0.200       3.541    B|218:O(GLU)=B|219:CB(THR)
       2.839       3.540       0.701       0.200       3.507    B|122:CB=CE (LYS)
       2.576       3.270       0.694       0.200       3.472    A|216:C(PRO)=A|217:O(GLU)
       2.861       3.550       0.689       0.200       3.446    B|86:N(ASP)=B|87:CA(PRO)
       2.917       3.590       0.673       0.200       3.365    B|31:CA=CD2 (LEU)
       2.792       3.460       0.668       0.200       3.341    B|185:O=CG2 (THR)
       2.908       3.570       0.662       0.200       3.312    B|18:CA(VAL)=B|19:CD(PRO)
       2.380       3.040       0.660       0.200       3.300    B|219:O(THR)=B|222:O(PHE)
       2.612       3.270       0.658       0.200       3.288    B|9:O(ARG)=B|10:C(PRO)
       2.933       3.590       0.657       0.200       3.286    A|247:CA=CD2 (LEU)
       2.616       3.270       0.654       0.200       3.268    A|217:O(GLU)=A|218:C(GLU)
       2.737       3.390       0.653       0.200       3.267    B|57:C=CG2 (ILE)
       2.945       3.590       0.645       0.200       3.223    A|289:CA=CD1 (LEU)
       2.627       3.270       0.643       0.200       3.213    A|91:O(SER)=A|92:C(GLY)
       3.220       3.860       0.640       0.200       3.200    B|12:CD1(LEU)=B|19:CB(PRO)
       2.930       3.570       0.640       0.200       3.198    A|86:CA(ASP)=A|87:CD(PRO)
       2.951       3.590       0.639       0.200       3.196    B|289:CA=CD1 (LEU)
       2.283       2.920       0.637       0.200       3.186    A|186:N=O (HIS)
       2.191       2.820       0.629       0.200       3.146    A|217:O(GLU)=A|219:N(THR)
       2.971       3.590       0.619       0.200       3.093    B|104:CA=CD1 (LEU)
       3.057       3.670       0.613       0.200       3.065    B|215:CB(LEU)=B|216:C(PRO)
       2.777       3.390       0.613       0.200       3.063    B|204:C=CG2 (ILE)
       2.428       3.040       0.612       0.200       3.061    A|86:O(ASP)=A|89:O(GLU)
       3.273       3.880       0.607       0.200       3.035    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.966       3.570       0.604       0.200       3.022    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)
             5.92                B|178:O (GLU)        
             5.67                B|207:CG1 (ILE)      
             4.80                A|7:O (THR)          
             4.75                A|183:OG (SER)       
             4.66                B|207:CD1 (ILE)      
             4.37                A|183:CB (SER)       
             4.32                B|178:CB (GLU)       
             4.32                A|156:N (ASP)        
             4.30                B|156:N (ASP)        
             3.81                A|7:C (THR)          
             3.72                B|178:C (GLU)        
             3.66                B|207:CB (ILE)       
             3.55                B|207:O (ILE)        
             3.51                A|7:CB (THR)         
             3.13                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
            97.37                A|35:CG (GLN)        
            97.37                B|35:CG (GLN)        
            95.10                B|154:CG2 (THR)      
            95.10                A|154:CG2 (THR)      
            90.35                A|35:OE1 (GLN)       
            90.35                B|35:OE1 (GLN)       
            88.44                A|104:CD1 (LEU)      
            88.44                B|104:CD1 (LEU)      
            88.16                A|177:NE2 (GLN)      
            88.16                B|177:NE2 (GLN)      
            87.03                B|234:CD (LYS)       
            87.03                A|234:CD (LYS)       
            86.39                A|177:OE1 (GLN)      
            86.39                B|177:OE1 (GLN)      
            86.34                B|104:CD2 (LEU)      
            86.34                A|104:CD2 (LEU)      
            85.52                A|154:OG1 (THR)      
            85.52                B|154:OG1 (THR)      
            85.31                A|260:CG (MET)       
            85.31                B|260:CG (MET)       
            83.51                B|26:OE2 (GLU)       
            83.51                A|26:OE2 (GLU)       
            83.51                A|22:CG (LYS)        
            83.51                B|22:CG (LYS)        
            83.04                A|234:CG (LYS)       
            83.04                B|234:CG (LYS)       
            79.77                A|260:CE (MET)       
            79.77                B|260:CE (MET)       
            76.82                B|26:OE1 (GLU)       
            76.82                A|26:OE1 (GLU)       
            71.96                B|35:NE2 (GLN)       
            71.96                A|35:NE2 (GLN)       
            70.33                B|178:OE2 (GLU)      
            68.34                B|22:CD (LYS)        
            68.34                A|22:CD (LYS)        
            65.37                B|178:CD (GLU)       
            60.78                A|23:CE1 (TYR)       
            60.78                B|23:CE1 (TYR)       
            60.09                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.754
        15.3     A|186:O(HIS)        
        14.9     A|186:C(HIS)        
        12.4     A|217:O(GLU)        
        11.7     A|187:CD(PRO)       
        10.9     A|186:CA(HIS)       
        10.9     A|187:N(PRO)        
         9.7     A|185:C(THR)        
         9.4     A|215:CD2(LEU)      
         8.9     B|215:CB(LEU)       
         8.9     A|187:CA(PRO)       
         8.6     A|186:N(HIS)        
         8.4     A|86:CA(ASP)        
         8.1     B|222:O(PHE)        
         8.0     B|186:CA(HIS)       
         8.0     A|247:CD2(LEU)      
         8.0     B|215:CA(LEU)       
         8.0     A|86:N(ASP)         
         7.8     A|90:CG(PRO)        
         7.3     B|155:C(TRP)        
         7.3     A|89:CG(GLU)        
         7.1     B|187:CA(PRO)       
         7.0     B|10:C(PRO)         
         7.0     A|85:C(ASN)         
         6.9     A|87:CB(PRO)        
         6.7     A|10:C(PRO)         
         6.5     B|186:C(HIS)        
         6.4     A|91:C(SER)         
         6.3     A|109:CA(LEU)       
         6.3     B|86:CA(ASP)        
         6.2     A|216:O(PRO)        
         6.2     A|90:C(PRO)         
         6.1     A|10:CA(PRO)        
         6.1     A|185:O(THR)        
         6.0     B|10:CA(PRO)        
         6.0     B|185:O(THR)        
         5.9     A|86:O(ASP)         
         5.9     B|184:CG(ARG)       
         5.9     A|93:O(LEU)         
         5.8     B|186:O(HIS)        
         5.8     A|87:CA(PRO)        
         5.7     A|58:CD2(LEU)       
         5.7     A|91:O(SER)         
         5.7     B|243:CG1(VAL)      
         5.7     A|187:C(PRO)        
         5.7     B|90:CD(PRO)        
         5.6     B|9:C(ARG)          
         5.6     A|90:O(PRO)         
         5.6     B|9:CA(ARG)         
         5.5     B|215:C(LEU)        
         5.4     B|223:CB(MET)       
         5.4     A|87:C(PRO)         
         5.3     B|216:CA(PRO)       
         5.3     B|9:O(ARG)          
         5.3     B|86:N(ASP)         
         5.3     B|187:N(PRO)        
         5.3     B|87:CA(PRO)        
         5.2     A|9:CA(ARG)         
         5.2     A|218:C(GLU)        
         5.2     A|11:C(PRO)         
         5.1     A|94:CB(GLU)        
         5.1     B|222:C(PHE)        
         5.1     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         5.0     B|104:CD1(LEU)      
         5.0     B|218:N(GLU)        
         4.9     A|216:C(PRO)        
         4.9     A|84:C(VAL)         
         4.9     B|122:CB(LYS)       
         4.8     A|219:N(THR)        
         4.7     B|12:CA(LEU)        
         4.7     A|220:SD(MET)       
         4.6     B|90:CA(PRO)        
         4.6     B|155:CA(TRP)       
         4.6     B|218:O(GLU)        
         4.5     B|122:N(LYS)        
         4.5     B|219:O(THR)        
         4.5     A|247:CA(LEU)       
         4.4     B|156:N(ASP)        
         4.4     A|93:C(LEU)         
         4.4     B|218:CA(GLU)       
         4.4     B|89:CA(GLU)        
         4.4     B|156:CA(ASP)       
         4.4     A|92:C(GLY)         
         4.4     B|219:CB(THR)       
         4.3     B|84:C(VAL)         
         4.3     B|86:C(ASP)         
         4.3     B|186:N(HIS)        
         4.2     A|89:O(GLU)         
         4.2     B|184:NH1(ARG)      
         4.2     B|46:CA(TYR)        
         4.2     B|85:CA(ASN)        
         4.2     B|222:CA(PHE)       
         4.2     A|46:CA(TYR)        
         4.2     A|90:CA(PRO)        
         4.2     B|111:CA(LEU)       
         4.2     B|101:CA(PRO)       
         4.2     A|111:CA(LEU)       
         4.2     B|90:C(PRO)         
         4.1     B|247:CD1(LEU)      
         4.1     A|101:CA(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
