 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.532      2674.17       0.567
     ANGL bond angles (degs)        6406       2.000        1.27       0.791      8016.51       1.251
     TORS split-harmonic tors       1049       0.000       23.25       1.486         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.25                  3180.51       3.032
     TRIG.onal planes (angs)         110       2.000      0.0086       0.431        40.78       0.371
     PLAN general plane (angs)       666       5.000      0.0161       0.803      2146.46       3.223
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6777.55       1.437
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5110       4.000                             31607.52
     CHIRAL (gelly semiharmon)       584       5.000                                 8.06
     SIM similarity restraint for NCS and/or TARGET                              11119.36
     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                           3.00 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.5 sigs   135.39 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.266  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.666       1.506      -0.160       0.039      -4.105    A|187:CB=CG (PRO)
       1.406       1.336      -0.070       0.023      -3.026    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.391     121.700     -13.691       2.500      -5.477    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.262     111.000      12.738       2.700       4.718    A|186:N=CA=C (HIS)
      98.347     111.000      12.653       2.700       4.686    B|222:N=CA=C (PHE)
     133.412     121.700     -11.712       2.500      -4.685    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.780     111.000      12.220       2.700       4.526    A|86:N=CA=C (ASP)
      99.111     111.000      11.889       2.700       4.403    B|218:N=CA=C (GLU)
     136.638     127.000      -9.638       2.400      -4.016    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     128.330     117.100     -11.230       2.800      -4.011    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.286     115.300      -8.986       2.300      -3.907    B|215:CA=CB=CG (LEU)
     122.118     111.600     -10.518       2.700      -3.895    B|185:CB=CA=C (THR)
     102.954     110.200       7.246       1.900       3.814    A|247:CB=CA=C (LEU)
     131.086     121.700      -9.386       2.500      -3.754    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.001     121.700      -9.301       2.500      -3.720    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     114.234     121.100       6.866       1.900       3.614    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.244     111.000       9.756       2.700       3.613    B|155:N=CA=C (TRP)
     121.278     110.500     -10.778       3.000      -3.593    B|104:CD1=CG=CD2 (LEU)
     130.675     121.700      -8.975       2.500      -3.590    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.627     121.700      -8.927       2.500      -3.571    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.437     111.000       9.563       2.700       3.542    A|93:N=CA=C (LEU)
     120.472     111.000      -9.472       2.700      -3.508    B|186:N=CA=C (HIS)
     130.456     121.700      -8.756       2.500      -3.502    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.257     121.700      -8.557       2.500      -3.423    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.195     111.000      -9.195       2.700      -3.406    B|239:N=CA=C (ASN)
     120.146     111.000      -9.146       2.700      -3.387    A|239:N=CA=C (ASN)
     120.145     111.000      -9.145       2.700      -3.387    A|147:N=CA=C (LYS)
     116.554     110.600      -5.954       1.800      -3.308    A|9:N=CA=CB (ARG)
     119.910     111.000      -8.910       2.700      -3.300    B|86:N=CA=C (ASP)
     113.441     120.600       7.159       2.200       3.254    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     119.773     111.000      -8.773       2.700      -3.249    B|122:N=CA=C (LYS)
     118.515     111.700      -6.815       2.100      -3.245    A|87:CB=CA=C (PRO)
     120.526     113.400      -7.126       2.200      -3.239    B|178:CA=CB=CG (GLU)
     129.744     121.700      -8.044       2.500      -3.218    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     126.072     117.100      -8.972       2.800      -3.204    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     104.080     110.400       6.320       2.000       3.160    B|178:CB=CA=C (GLU)
     116.289     110.300      -5.989       1.900      -3.152    A|154:N=CA=CB (THR)
     116.252     110.600      -5.652       1.800      -3.140    B|89:N=CA=CB (GLU)
     102.559     111.000       8.441       2.700       3.126    B|223:N=CA=C (MET)
     122.446     115.300      -7.146       2.300      -3.107    B|247:CA=CB=CG (LEU)
     120.132     112.100      -8.032       2.600      -3.089    A|87:N=CA=C (PRO)
     104.147     112.100       7.953       2.600       3.059    A|216:N=CA=C (PRO)
     102.765     111.000       8.235       2.700       3.050    B|46:N=CA=C (TYR)
     134.292     127.000      -7.292       2.400      -3.038    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     129.287     121.700      -7.587       2.500      -3.035    A|117:C(THR)=A|118:N(LEU)=A|118:CA(LEU)
     120.681     113.100      -7.581       2.500      -3.032    B|88:N=CA=C (GLY)
      99.279     102.600       3.321       1.100       3.019    A|187:N=CA=CB (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.812      90.000      87.188      20.000       4.359    B|81:CA=CB=CG=CD1 (PHE)
       7.694      90.000      82.306      20.000       4.115    B|53:CA=CB=CG=CD1 (TRP)
       8.690      90.000      81.310      20.000       4.065    A|53:CA=CB=CG=CD1 (TRP)
       8.695      90.000      81.305      20.000       4.065    A|81:CA=CB=CG=CD1 (PHE)
     119.919      60.000     -59.919      15.000      -3.995    B|220:CA=CB=CG=SD (MET)
    -120.276    -180.000     -59.724      15.000      -3.982    B|60:N=CA=CB=CG (MET)
    -119.690     -60.000      59.690      15.000       3.979    A|60:N=CA=CB=CG (MET)
    -120.907    -180.000     -59.093      15.000      -3.940    A|220:N=CA=CB=CG (MET)
     118.684      60.000     -58.684      15.000      -3.912    A|122:CA=CB=CG=CD (LYS)
      12.445      90.000      77.555      20.000       3.878    A|139:CA=CB=CG=CD1 (TYR)
    -122.094    -180.000     -57.906      15.000      -3.860    B|58:N=CA=CB=CG (LEU)
      13.065      90.000      76.935      20.000       3.847    B|139:CA=CB=CG=CD1 (TYR)
    -117.539     -60.000      57.539      15.000       3.836    B|208:N=CA=CB=CG (LEU)
    -117.457     -60.000      57.457      15.000       3.830    B|31:N=CA=CB=CG (LEU)
    -122.561    -180.000     -57.439      15.000      -3.829    B|20:N=CA=CB=CG (LEU)
     117.267      60.000     -57.267      15.000      -3.818    B|289:CA=CB=CG=CD2 (LEU)
     117.102      60.000     -57.102      15.000      -3.807    A|289:CA=CB=CG=CD2 (LEU)
    -123.386    -180.000     -56.614      15.000      -3.774    B|247:CA=CB=CG=CD2 (LEU)
    -123.764    -180.000     -56.236      15.000      -3.749    B|287:N=CA=CB=SG (CYS)
     124.324     180.000      55.676      15.000       3.712    B|104:CA=CB=CG=CD2 (LEU)
     124.568     180.000      55.432      15.000       3.695    A|94:CA=CB=CG=CD (GLU)
    -124.695    -180.000     -55.305      15.000      -3.687    A|287:N=CA=CB=SG (CYS)
    -115.116     -60.000      55.116      15.000       3.674    A|93:CA=CB=CG=CD2 (LEU)
    -125.338    -180.000     -54.662      15.000      -3.644    A|31:N=CA=CB=CG (LEU)
    -126.595    -180.000     -53.405      15.000      -3.560    B|242:N=CA=CB=CG2 (THR)
    -127.237    -180.000     -52.763      15.000      -3.518    A|106:CA=CB=CG=CD (LYS)
       7.341      60.000      52.659      15.000       3.511    B|215:N=CA=CB=CG (LEU)
     127.821     180.000      52.179      15.000       3.479    A|16:CG=CD=CE=NZ (LYS)
    -127.885    -180.000     -52.115      15.000      -3.474    B|22:CG=CD=CE=NZ (LYS)
    -128.112    -180.000     -51.888      15.000      -3.459    A|275:CA=CB=CG=CD (ARG)
    -128.266    -180.000     -51.734      15.000      -3.449    B|275:CA=CB=CG=CD (ARG)
    -128.501    -180.000     -51.499      15.000      -3.433    A|58:N=CA=CB=CG (LEU)
     111.062      60.000     -51.062      15.000      -3.404    B|154:N=CA=CB=CG2 (THR)
     129.206     180.000      50.794      15.000       3.386    A|204:CA=CB=CG1=CD1 (ILE)
    -110.699     -60.000      50.699      15.000       3.380    A|206:CB=CG=CD=CE (LYS)
     129.373     180.000      50.627      15.000       3.375    A|111:CA=CB=CG=CD2 (LEU)
    -110.492     -60.000      50.492      15.000       3.366    B|206:CB=CG=CD=CE (LYS)
    -129.678    -180.000     -50.322      15.000      -3.355    A|289:N=CA=CB=CG (LEU)
     129.836     180.000      50.164      15.000       3.344    B|111:CA=CB=CG=CD2 (LEU)
    -129.846    -180.000     -50.154      15.000      -3.344    A|122:N=CA=CB=CG (LYS)
    -129.904    -180.000     -50.096      15.000      -3.340    B|289:N=CA=CB=CG (LEU)
    -130.230    -180.000     -49.770      15.000      -3.318    B|9:N=CA=CB=CG (ARG)
     130.613     180.000      49.387      15.000       3.292    A|22:CB=CG=CD=CE (LYS)
     131.909     180.000      48.091      15.000       3.206    B|204:CA=CB=CG1=CD1 (ILE)
     132.105     180.000      47.895      15.000       3.193    B|223:CB=CG=SD=CE (MET)
    -132.185    -180.000     -47.815      15.000      -3.188    A|12:N=CA=CB=CG (LEU)
     107.725      60.000     -47.725      15.000      -3.182    A|201:CG=CD=CE=NZ (LYS)
    -132.508    -180.000     -47.492      15.000      -3.166    A|186:N=CA=CB=CG (HIS)
     107.383      60.000     -47.383      15.000      -3.159    B|201:CG=CD=CE=NZ (LYS)
    -132.713    -180.000     -47.287      15.000      -3.152    B|260:N=CA=CB=CG (MET)
     106.832      60.000     -46.832      15.000      -3.122    B|217:CA=CB=CG=CD (GLU)
    -133.969    -180.000     -46.031      15.000      -3.069    A|230:N=CA=CB=CG (LYS)
    -105.556     -60.000      45.556      15.000       3.037    A|209:N=CA=CB=CG (GLU)
    -105.547     -60.000      45.547      15.000       3.036    A|184:CB=CG=CD=NE (ARG)
    -134.628    -180.000     -45.372      15.000      -3.025    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
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.405       3.270       0.865       0.200       4.325    A|185:C(THR)=A|186:O(HIS)
       3.072       3.870       0.798       0.200       3.990    B|215:CB(LEU)=B|216:CA(PRO)
       2.440       3.190       0.750       0.200       3.750    A|186:O(HIS)=A|187:CD(PRO)
       2.779       3.520       0.741       0.200       3.704    B|184:CG=NH1 (ARG)
       2.863       3.590       0.727       0.200       3.634    A|111:CA=CD1 (LEU)
       2.868       3.590       0.722       0.200       3.609    B|111:CA=CD1 (LEU)
       2.719       3.440       0.721       0.200       3.603    B|222:O(PHE)=B|223:CB(MET)
       2.575       3.270       0.695       0.200       3.475    A|86:O(ASP)=A|87:C(PRO)
       2.748       3.440       0.692       0.200       3.462    A|93:O(LEU)=A|94:CB(GLU)
       3.168       3.860       0.692       0.200       3.462    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.873       3.540       0.667       0.200       3.337    B|122:CB=CE (LYS)
       3.193       3.860       0.667       0.200       3.334    A|215:CD2(LEU)=A|220:CG(MET)
       2.804       3.470       0.666       0.200       3.328    B|218:O(GLU)=B|219:CB(THR)
       2.613       3.270       0.657       0.200       3.284    A|216:C(PRO)=A|217:O(GLU)
       3.229       3.880       0.651       0.200       3.255    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.900       3.550       0.650       0.200       3.251    B|86:N(ASP)=B|87:CA(PRO)
       2.949       3.590       0.641       0.200       3.203    A|289:CA=CD1 (LEU)
       2.950       3.590       0.640       0.200       3.200    B|31:CA=CD2 (LEU)
       2.955       3.590       0.635       0.200       3.175    B|289:CA=CD1 (LEU)
       2.972       3.590       0.618       0.200       3.090    B|104:CA=CD1 (LEU)
       2.961       3.570       0.609       0.200       3.044    B|18:CA(VAL)=B|19:CD(PRO)
       2.433       3.040       0.607       0.200       3.037    A|185:O(THR)=A|186:O(HIS)
       2.965       3.570       0.605       0.200       3.024    A|86:CA(ASP)=A|87:CD(PRO)
       3.216       3.820       0.604       0.200       3.021    A|215:CD2(LEU)=A|220:SD(MET)
 

  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)
             4.65                A|7:C (THR)          
             4.57                A|156:N (ASP)        
             4.53                A|21:O (ILE)         
             4.49                B|156:N (ASP)        
             4.27                A|28:CG (LEU)        
             4.19                B|28:CG (LEU)        
             4.15                A|204:CD1 (ILE)      
             4.15                B|204:CD1 (ILE)      
             3.42                B|10:CG (PRO)        
             3.37                A|7:O (THR)          
             3.28                A|10:CG (PRO)        
             3.14                A|21:CG2 (ILE)       
             3.14                A|247:CB (LEU)       
             3.08                B|247:CB (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)        
            96.07                A|35:CG (GLN)        
            96.07                B|35:CG (GLN)        
            96.06                A|28:CD1 (LEU)       
            96.06                B|28:CD1 (LEU)       
            94.01                A|154:CG2 (THR)      
            94.01                B|154:CG2 (THR)      
            92.78                B|31:CD2 (LEU)       
            92.78                A|31:CD2 (LEU)       
            89.89                A|260:CG (MET)       
            89.89                B|260:CG (MET)       
            88.80                A|104:CD1 (LEU)      
            88.80                B|104:CD1 (LEU)      
            87.71                B|177:OE1 (GLN)      
            87.71                A|177:OE1 (GLN)      
            87.02                B|260:CE (MET)       
            87.02                A|260:CE (MET)       
            86.28                B|230:CE (LYS)       
            86.28                A|230:CE (LYS)       
            86.02                B|22:CG (LYS)        
            86.02                A|22:CG (LYS)        
            85.84                B|104:CD2 (LEU)      
            85.84                A|104:CD2 (LEU)      
            85.80                A|177:NE2 (GLN)      
            85.80                B|177:NE2 (GLN)      
            85.51                B|247:CD2 (LEU)      
            85.51                A|247:CD2 (LEU)      
            84.73                B|234:CD (LYS)       
            84.73                A|234:CD (LYS)       
            84.09                A|154:OG1 (THR)      
            84.09                B|154:OG1 (THR)      
            83.87                A|234:CG (LYS)       
            83.87                B|234:CG (LYS)       
            83.04                A|26:OE2 (GLU)       
            83.04                B|26:OE2 (GLU)       
            82.68                A|116:OE1 (GLN)      
            82.68                B|116:OE1 (GLN)      
            82.50                A|230:CD (LYS)       
            82.50                B|230:CD (LYS)       
            82.27                B|35:OE1 (GLN)       
            82.27                A|35:OE1 (GLN)       
            81.79                B|31:CD1 (LEU)       
            81.79                A|31:CD1 (LEU)       
            81.44                B|28:CD2 (LEU)       
            81.44                A|28:CD2 (LEU)       
            79.43                B|26:OE1 (GLU)       
            79.43                A|26:OE1 (GLU)       
            78.60                A|116:NE2 (GLN)      
            78.60                B|116:NE2 (GLN)      
            78.42                B|120:OD2 (ASP)      
            78.42                A|120:OD2 (ASP)      
            77.21                A|9:CG (ARG)         
            77.21                B|9:CG (ARG)         
            76.57                A|9:CD (ARG)         
            76.57                B|9:CD (ARG)         
            74.85                B|230:NZ (LYS)       
            74.85                A|230:NZ (LYS)       
            73.89                A|35:NE2 (GLN)       
            73.89                B|35:NE2 (GLN)       
            72.34                A|230:CG (LYS)       
            72.34                B|230:CG (LYS)       
            71.34                A|120:OD1 (ASP)      
            71.34                B|120:OD1 (ASP)      
            70.62                B|98:OD2 (ASP)       
            70.62                A|98:OD2 (ASP)       
            69.10                B|23:CE1 (TYR)       
            69.10                A|23:CE1 (TYR)       
            68.24                B|98:OD1 (ASP)       
            68.24                A|98:OD1 (ASP)       
            67.19                A|234:CE (LYS)       
            67.19                B|234:CE (LYS)       
            63.54                A|247:CB (LEU)       
            63.54                B|247:CB (LEU)       
            63.53                A|9:NE (ARG)         
            63.53                B|9:NE (ARG)         
            63.23                B|22:CD (LYS)        
            63.23                A|22:CD (LYS)        
            61.53                A|9:CZ (ARG)         
            61.53                B|9:CZ (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.582
        12.8     A|186:O(HIS)        
        10.6     A|186:C(HIS)        
         8.7     A|187:CD(PRO)       
         8.3     A|187:N(PRO)        
         8.2     A|186:CA(HIS)       
         8.1     A|86:CA(ASP)        
         7.7     A|217:O(GLU)        
         7.7     A|10:C(PRO)         
         7.2     A|185:C(THR)        
         7.2     B|215:CB(LEU)       
         7.0     A|187:CA(PRO)       
         7.0     B|155:C(TRP)        
         6.7     A|215:CD2(LEU)      
         6.6     A|86:N(ASP)         
         6.3     B|222:O(PHE)        
         6.3     B|10:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.2     A|10:CA(PRO)        
         6.1     A|186:N(HIS)        
         6.1     A|86:O(ASP)         
         6.0     A|87:CA(PRO)        
         6.0     A|87:C(PRO)         
         6.0     B|187:CA(PRO)       
         6.0     B|186:CA(HIS)       
         5.9     A|247:CD2(LEU)      
         5.9     A|85:C(ASN)         
         5.7     A|87:CB(PRO)        
         5.5     B|215:CA(LEU)       
         5.5     A|86:OD1(ASP)       
         5.4     B|10:CA(PRO)        
         5.3     A|93:O(LEU)         
         5.3     A|187:C(PRO)        
         5.3     A|185:O(THR)        
         5.2     A|9:CA(ARG)         
         5.1     A|11:C(PRO)         
         5.0     B|86:CA(ASP)        
         5.0     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         5.0     B|184:CG(ARG)       
         4.9     B|12:CA(LEU)        
         4.9     A|94:CB(GLU)        
         4.8     B|156:N(ASP)        
         4.7     B|216:CA(PRO)       
         4.7     B|104:CD1(LEU)      
         4.7     B|87:CA(PRO)        
         4.7     B|222:C(PHE)        
         4.7     B|156:CA(ASP)       
         4.7     B|89:CA(GLU)        
         4.7     B|85:CA(ASN)        
         4.6     B|86:N(ASP)         
         4.6     A|58:CD1(LEU)       
         4.6     B|186:C(HIS)        
         4.6     B|122:CB(LYS)       
         4.6     B|90:CD(PRO)        
         4.5     A|93:C(LEU)         
         4.5     A|207:CG2(ILE)      
         4.5     B|223:CB(MET)       
         4.4     A|247:CA(LEU)       
         4.4     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     A|11:N(PRO)         
         4.3     A|9:O(ARG)          
         4.3     A|84:C(VAL)         
         4.3     A|90:CA(PRO)        
         4.2     B|155:CA(TRP)       
         4.2     A|89:CB(GLU)        
         4.2     A|86:C(ASP)         
         4.1     A|90:C(PRO)         
         4.1     B|101:CA(PRO)       
         4.1     A|216:C(PRO)        
         4.1     A|219:N(THR)        
         4.1     B|104:CA(LEU)       
         4.1     B|218:N(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|90:CG(PRO)        
         4.1     B|84:C(VAL)         
         4.1     A|101:CA(PRO)       
         4.0     B|187:CD(PRO)       
         4.0     B|187:N(PRO)        
         4.0     A|111:CA(LEU)       
         4.0     B|20:CA(LEU)        
         4.0     A|84:CA(VAL)        
         4.0     B|122:N(LYS)        
         4.0     B|114:CA(LEU)       
         4.0     B|11:CA(PRO)        
         4.0     B|178:CB(GLU)       
         4.0     A|216:CD(PRO)       
         3.9     B|9:CA(ARG)         
         3.9     B|219:CB(THR)       
         3.9     B|46:O(TYR)         
         3.9     A|89:CG(GLU)        
         3.9     B|90:CA(PRO)        
         3.9     A|220:SD(MET)       
         3.8     B|90:C(PRO)         
         3.8     A|81:CA(PHE)        
         3.8     A|46:O(TYR)         
         3.8     A|152:O(PRO)        
         3.8     B|218:O(GLU)        
         3.8     B|152:O(PRO)        
         3.8     A|114: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)
