 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.540      2749.59       0.583
     ANGL bond angles (degs)        6406       2.000        1.28       0.803      8258.59       1.289
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3176.23       3.028
     TRIG.onal planes (angs)         110       2.000      0.0089       0.444        43.40       0.395
     PLAN general plane (angs)       666       5.000      0.0167       0.837      2333.81       3.504
     BCORrelations (angs*2)         4718      20.000       1.603       0.274      7063.05       1.497
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5126       4.000                             32726.43
     CHIRAL (gelly semiharmon)       584       5.000                                14.96
     SIM similarity restraint for NCS and/or TARGET                               5985.37
     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                           3.11 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         5 bond angles.  Worst is     6.2 sigs    94.29 degs A|186:N=CA=C (HIS)

 Weighted rms      0.0106         1.285  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.679       1.506      -0.173       0.039      -4.441    A|187:CB=CG (PRO)
       1.592       1.524      -0.068       0.020      -3.395    A|187:CA=C (PRO)
       1.413       1.336      -0.077       0.023      -3.331    A|185:C(THR)=A|186:N(HIS)
       1.648       1.495      -0.153       0.050      -3.051    B|90:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.287     111.000      16.713       2.700       6.190    A|186:N=CA=C (HIS)
     135.465     121.700     -13.765       2.500      -5.506    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     135.230     121.700     -13.530       2.500      -5.412    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.398     111.000      13.602       2.700       5.038    B|218:N=CA=C (GLU)
      97.407     111.000      13.593       2.700       5.035    B|222:N=CA=C (PHE)
     133.471     121.700     -11.771       2.500      -4.708    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.401     111.000      12.599       2.700       4.666    A|86:N=CA=C (ASP)
     129.645     117.100     -12.545       2.800      -4.480    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.541     117.100     -12.441       2.800      -4.443    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     113.074     121.100       8.026       1.900       4.224    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.612     119.300      -6.312       1.500      -4.208    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     136.644     127.000      -9.644       2.400      -4.018    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     121.818     111.000     -10.818       2.700      -4.007    B|86:N=CA=C (ASP)
     131.561     121.700      -9.861       2.500      -3.944    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     100.718     111.000      10.282       2.700       3.808    B|155:N=CA=C (TRP)
     131.129     121.700      -9.429       2.500      -3.771    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.066     121.700      -9.366       2.500      -3.747    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.735     112.100      -9.635       2.600      -3.706    A|87:N=CA=C (PRO)
     116.957     110.200      -6.757       1.900      -3.556    B|215:CB=CA=C (LEU)
     120.600     111.000      -9.600       2.700      -3.556    B|122:N=CA=C (LYS)
     130.539     121.700      -8.839       2.500      -3.536    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.893     113.100      -8.793       2.500      -3.517    B|88:N=CA=C (GLY)
     101.533     111.000       9.467       2.700       3.506    A|93:N=CA=C (LEU)
     112.912     120.600       7.688       2.200       3.495    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.689     110.500     -10.189       3.000      -3.396    B|104:CD1=CG=CD2 (LEU)
     130.129     121.700      -8.429       2.500      -3.372    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.651     110.600      -6.051       1.800      -3.362    A|9:N=CA=CB (ARG)
     120.753     113.400      -7.353       2.200      -3.342    B|178:CA=CB=CG (GLU)
     120.021     111.000      -9.021       2.700      -3.341    A|147:N=CA=C (LYS)
     119.922     111.000      -8.922       2.700      -3.304    B|239:N=CA=C (ASN)
     119.883     111.000      -8.883       2.700      -3.290    A|239:N=CA=C (ASN)
     116.873     110.400      -6.473       2.000      -3.236    B|217:CB=CA=C (GLU)
     103.766     112.100       8.334       2.600       3.206    A|216:N=CA=C (PRO)
     113.448     120.100       6.652       2.100       3.168    B|215:CA=C=O (LEU)
     119.519     111.000      -8.519       2.700      -3.155    B|147:N=CA=C (LYS)
     116.287     110.300      -5.987       1.900      -3.151    A|154:N=CA=CB (THR)
     122.532     115.300      -7.232       2.300      -3.144    B|215:CA=CB=CG (LEU)
     125.821     117.100      -8.721       2.800      -3.115    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     129.454     121.700      -7.754       2.500      -3.102    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.252     110.400       6.148       2.000       3.074    B|178:CB=CA=C (GLU)
     129.323     121.700      -7.623       2.500      -3.049    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     116.465     110.400      -6.065       2.000      -3.033    B|146:CB=CA=C (GLU)
     118.752     113.600      -5.152       1.700      -3.030    A|186:CA=CB=CG (HIS)
     120.033     113.400      -6.633       2.200      -3.015    B|89:CA=CB=CG (GLU)
     102.865     111.000       8.135       2.700       3.013    B|46:N=CA=C (TYR)
     119.133     111.000      -8.133       2.700      -3.012    B|186:N=CA=C (HIS)
     118.125     111.800      -6.325       2.100      -3.012    B|184:CG=CD=NE (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.828      90.000      87.172      20.000       4.359    B|81:CA=CB=CG=CD1 (PHE)
       8.582      90.000      81.418      20.000       4.071    B|53:CA=CB=CG=CD1 (TRP)
       8.751      90.000      81.249      20.000       4.062    A|81:CA=CB=CG=CD1 (PHE)
       9.256      90.000      80.744      20.000       4.037    A|53:CA=CB=CG=CD1 (TRP)
     120.097     180.000      59.903      15.000       3.994    B|220:CA=CB=CG=SD (MET)
     118.313      60.000     -58.313      15.000      -3.888    B|217:CA=CB=CG=CD (GLU)
      12.303      90.000      77.697      20.000       3.885    A|139:CA=CB=CG=CD1 (TYR)
    -121.850    -180.000     -58.150      15.000      -3.877    A|60:N=CA=CB=CG (MET)
    -118.064     -60.000      58.064      15.000       3.871    A|220:N=CA=CB=CG (MET)
      12.759      90.000      77.241      20.000       3.862    B|139:CA=CB=CG=CD1 (TYR)
       2.090      60.000      57.910      15.000       3.861    B|12:CA=CB=CG=CD2 (LEU)
    -117.840     -60.000      57.840      15.000       3.856    A|230:N=CA=CB=CG (LYS)
    -122.610    -180.000     -57.390      15.000      -3.826    B|60:N=CA=CB=CG (MET)
    -123.044    -180.000     -56.956      15.000      -3.797    B|287:N=CA=CB=SG (CYS)
    -123.325    -180.000     -56.675      15.000      -3.778    B|208:N=CA=CB=CG (LEU)
     124.070     180.000      55.930      15.000       3.729    B|104:CA=CB=CG=CD2 (LEU)
    -124.124    -180.000     -55.876      15.000      -3.725    A|287:N=CA=CB=SG (CYS)
    -124.498    -180.000     -55.502      15.000      -3.700    B|22:CG=CD=CE=NZ (LYS)
    -124.737    -180.000     -55.263      15.000      -3.684    A|106:CA=CB=CG=CD (LYS)
     124.911     180.000      55.089      15.000       3.673    A|122:CA=CB=CG=CD (LYS)
     114.394      60.000     -54.394      15.000      -3.626    B|289:CA=CB=CG=CD2 (LEU)
     114.201      60.000     -54.201      15.000      -3.613    A|289:CA=CB=CG=CD2 (LEU)
    -113.649     -60.000      53.649      15.000       3.577    A|206:CB=CG=CD=CE (LYS)
    -126.807    -180.000     -53.193      15.000      -3.546    B|184:CB=CG=CD=NE (ARG)
    -113.165     -60.000      53.165      15.000       3.544    A|93:CA=CB=CG=CD2 (LEU)
    -127.019    -180.000     -52.981      15.000      -3.532    A|289:N=CA=CB=CG (LEU)
    -127.199    -180.000     -52.801      15.000      -3.520    B|242:N=CA=CB=CG2 (THR)
    -127.219    -180.000     -52.781      15.000      -3.519    B|289:N=CA=CB=CG (LEU)
    -112.690     -60.000      52.690      15.000       3.513    B|206:CB=CG=CD=CE (LYS)
     112.127      60.000     -52.127      15.000      -3.475    B|154:N=CA=CB=CG2 (THR)
    -128.080    -180.000     -51.920      15.000      -3.461    B|9:N=CA=CB=CG (ARG)
     128.837     180.000      51.163      15.000       3.411    A|94:CA=CB=CG=CD (GLU)
     128.977     180.000      51.023      15.000       3.402    A|111:CA=CB=CG=CD2 (LEU)
     129.285     180.000      50.715      15.000       3.381    A|16:CG=CD=CE=NZ (LYS)
     129.684     180.000      50.316      15.000       3.354    B|111:CA=CB=CG=CD2 (LEU)
    -129.784    -180.000     -50.216      15.000      -3.348    B|20:N=CA=CB=CG (LEU)
    -130.033    -180.000     -49.967      15.000      -3.331    A|275:CA=CB=CG=CD (ARG)
    -130.313    -180.000     -49.687      15.000      -3.312    B|275:CA=CB=CG=CD (ARG)
    -109.395     -60.000      49.395      15.000       3.293    A|184:CB=CG=CD=NE (ARG)
    -131.421    -180.000     -48.579      15.000      -3.239    A|12:N=CA=CB=CG (LEU)
      11.524      60.000      48.476      15.000       3.232    B|215:N=CA=CB=CG (LEU)
    -108.391     -60.000      48.391      15.000       3.226    B|181:N=CA=CB=CG (GLU)
    -131.962    -180.000     -48.038      15.000      -3.203    B|58:N=CA=CB=CG (LEU)
    -132.455    -180.000     -47.545      15.000      -3.170    A|186:N=CA=CB=CG (HIS)
    -107.504     -60.000      47.504      15.000       3.167    B|31:N=CA=CB=CG (LEU)
    -132.937    -180.000     -47.063      15.000      -3.138    B|260:N=CA=CB=CG (MET)
    -133.410    -180.000     -46.590      15.000      -3.106    A|184:N=CA=CB=CG (ARG)
     106.496      60.000     -46.496      15.000      -3.100    A|234:CG=CD=CE=NZ (LYS)
    -133.709    -180.000     -46.291      15.000      -3.086    B|247:CA=CB=CG=CD2 (LEU)
    -134.192    -180.000     -45.808      15.000      -3.054    A|122:N=CA=CB=CG (LYS)
    -150.732     -90.000      60.732      20.000       3.037    A|186:CA=CB=CG=ND1 (HIS)
     134.661     180.000      45.339      15.000       3.023    A|204:CA=CB=CG1=CD1 (ILE)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.096       0.020       4.814    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
       2.322       3.270       0.948       0.200       4.742    A|185:C(THR)=A|186:O(HIS)
       3.002       3.860       0.858       0.200       4.291    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.642       3.440       0.798       0.200       3.988    B|222:O(PHE)=B|223:CB(MET)
       2.725       3.520       0.795       0.200       3.975    B|184:CG=NH1 (ARG)
       2.400       3.190       0.790       0.200       3.951    A|186:O(HIS)=A|187:CD(PRO)
       3.097       3.880       0.783       0.200       3.915    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.091       3.860       0.769       0.200       3.847    A|215:CD2(LEU)=A|220:CG(MET)
       3.102       3.870       0.768       0.200       3.840    B|215:CB(LEU)=B|216:CA(PRO)
       2.850       3.590       0.740       0.200       3.700    B|111:CA=CD1 (LEU)
       2.852       3.590       0.738       0.200       3.691    A|111:CA=CD1 (LEU)
       2.742       3.460       0.718       0.200       3.589    B|185:O=CG2 (THR)
       2.832       3.540       0.708       0.200       3.542    B|122:CB=CE (LYS)
       2.733       3.440       0.707       0.200       3.537    A|93:O(LEU)=A|94:CB(GLU)
       2.848       3.550       0.702       0.200       3.512    B|86:N(ASP)=B|87:CA(PRO)
       3.119       3.820       0.701       0.200       3.504    A|215:CD2(LEU)=A|220:SD(MET)
       3.144       3.840       0.696       0.200       3.478    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.883       3.570       0.687       0.200       3.436    B|18:CA(VAL)=B|19:CD(PRO)
       2.584       3.270       0.686       0.200       3.429    A|216:C(PRO)=A|217:O(GLU)
       2.354       3.040       0.686       0.200       3.429    A|216:O(PRO)=A|217:O(GLU)
       2.799       3.470       0.671       0.200       3.357    B|218:O(GLU)=B|219:CB(THR)
       2.933       3.590       0.657       0.200       3.284    B|31:CA=CD2 (LEU)
       2.384       3.040       0.656       0.200       3.279    B|185:O(THR)=B|186:O(HIS)
       2.942       3.590       0.648       0.200       3.238    A|289:CA=CD1 (LEU)
       2.949       3.590       0.641       0.200       3.206    B|289:CA=CD1 (LEU)
       2.631       3.270       0.639       0.200       3.195    A|86:O(ASP)=A|87:C(PRO)
       2.932       3.570       0.638       0.200       3.191    A|86:CA(ASP)=A|87:CD(PRO)
       3.244       3.880       0.636       0.200       3.179    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.760       3.390       0.630       0.200       3.148    B|57:C=CG2 (ILE)
       2.296       2.920       0.624       0.200       3.118    A|186:N=O (HIS)
       2.196       2.820       0.624       0.200       3.118    A|217:O(GLU)=A|219:N(THR)
       2.974       3.590       0.616       0.200       3.081    B|12:CA=CD2 (LEU)
       2.975       3.590       0.615       0.200       3.075    B|104:CA=CD1 (LEU)
       2.975       3.590       0.615       0.200       3.074    A|31:CA=CD1 (LEU)
       2.979       3.590       0.611       0.200       3.053    A|247:CA=CD2 (LEU)
       2.664       3.270       0.606       0.200       3.031    A|91:O(SER)=A|92:C(GLY)
       2.664       3.270       0.606       0.200       3.030    A|217:O(GLU)=A|218:C(GLU)
       2.984       3.590       0.606       0.200       3.029    B|208:CA=CD1 (LEU)
       2.968       3.570       0.602       0.200       3.012    B|109:CA(LEU)=B|110:CD(PRO)
       2.439       3.040       0.601       0.200       3.003    B|219:O(THR)=B|222:O(PHE)
       2.670       3.270       0.600       0.200       3.002    B|9:O(ARG)=B|10:C(PRO)
 

  Have      0 atom centres with inverted chirality and 
            7 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)
             6.50                B|178:O (GLU)        
             5.53                B|207:CG1 (ILE)      
             5.22                A|183:OG (SER)       
             4.44                A|156:N (ASP)        
             4.44                B|207:CD1 (ILE)      
             4.40                B|156:N (ASP)        
             4.38                B|207:O (ILE)        
             4.19                B|178:CB (GLU)       
             4.15                A|7:O (THR)          
             4.00                A|7:C (THR)          
             3.83                A|183:CB (SER)       
             3.63                B|207:CB (ILE)       
             3.53                B|178:C (GLU)        
             3.23                B|92:CA (GLY)        
             3.05                A|7:CB (THR)         
 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
            97.22                B|35:CG (GLN)        
            97.22                A|35:CG (GLN)        
            95.05                A|154:CG2 (THR)      
            95.05                B|154:CG2 (THR)      
            90.25                A|35:OE1 (GLN)       
            90.25                B|35:OE1 (GLN)       
            88.71                A|104:CD1 (LEU)      
            88.71                B|104:CD1 (LEU)      
            88.01                B|177:NE2 (GLN)      
            88.01                A|177:NE2 (GLN)      
            87.52                A|234:CD (LYS)       
            87.52                B|234:CD (LYS)       
            86.28                B|177:OE1 (GLN)      
            86.28                A|177:OE1 (GLN)      
            86.27                A|104:CD2 (LEU)      
            86.27                B|104:CD2 (LEU)      
            84.97                A|154:OG1 (THR)      
            84.97                B|154:OG1 (THR)      
            84.84                B|260:CG (MET)       
            84.84                A|260:CG (MET)       
            83.61                B|26:OE2 (GLU)       
            83.61                A|26:OE2 (GLU)       
            82.94                B|22:CG (LYS)        
            82.94                A|22:CG (LYS)        
            81.60                B|234:CG (LYS)       
            81.60                A|234:CG (LYS)       
            80.35                A|260:CE (MET)       
            80.35                B|260:CE (MET)       
            76.60                B|26:OE1 (GLU)       
            76.60                A|26:OE1 (GLU)       
            72.39                B|35:NE2 (GLN)       
            72.39                A|35:NE2 (GLN)       
            70.73                A|22:CD (LYS)        
            70.73                B|22:CD (LYS)        
            70.54                B|178:OE2 (GLU)      
            64.88                B|178:CD (GLU)       
            61.50                B|23:CE1 (TYR)       
            61.50                A|23:CE1 (TYR)       
            60.09                A|234:CE (LYS)       
            60.09                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.779
        15.0     A|186:O(HIS)        
        13.7     A|186:C(HIS)        
        11.4     A|217:O(GLU)        
        10.7     A|187:CD(PRO)       
        10.3     A|186:CA(HIS)       
         9.9     A|187:N(PRO)        
         8.9     A|185:C(THR)        
         8.8     A|86:CA(ASP)        
         8.6     A|215:CD2(LEU)      
         8.1     A|186:N(HIS)        
         7.8     A|187:CA(PRO)       
         7.7     A|86:N(ASP)         
         7.4     B|155:C(TRP)        
         7.3     B|222:O(PHE)        
         7.3     A|247:CD2(LEU)      
         7.3     B|215:CB(LEU)       
         7.3     B|215:CA(LEU)       
         7.1     B|186:CA(HIS)       
         6.9     A|10:C(PRO)         
         6.9     B|187:CA(PRO)       
         6.8     A|85:C(ASN)         
         6.7     A|90:CG(PRO)        
         6.6     B|186:C(HIS)        
         6.6     B|10:C(PRO)         
         6.3     A|89:CG(GLU)        
         6.3     A|109:CA(LEU)       
         6.3     B|86:CA(ASP)        
         6.2     A|87:CB(PRO)        
         6.1     A|86:O(ASP)         
         6.0     B|215:C(LEU)        
         6.0     A|87:CA(PRO)        
         5.9     B|187:N(PRO)        
         5.8     A|10:CA(PRO)        
         5.8     B|86:N(ASP)         
         5.8     A|185:O(THR)        
         5.7     B|87:CA(PRO)        
         5.7     A|187:C(PRO)        
         5.6     B|184:CG(ARG)       
         5.6     B|185:O(THR)        
         5.6     A|93:O(LEU)         
         5.6     A|87:C(PRO)         
         5.5     B|10:CA(PRO)        
         5.5     A|90:C(PRO)         
         5.3     A|86:OD1(ASP)       
         5.3     A|94:CB(GLU)        
         5.3     B|90:CD(PRO)        
         5.2     A|216:O(PRO)        
         5.2     A|91:C(SER)         
         5.2     A|58:CD2(LEU)       
         5.2     B|223:CB(MET)       
         5.1     A|11:C(PRO)         
         5.0     A|91:O(SER)         
         5.0     B|109:CA(LEU)       
         5.0     A|11:CA(PRO)        
         5.0     A|90:CA(PRO)        
         5.0     B|243:CG1(VAL)      
         5.0     A|9:CA(ARG)         
         4.9     B|222:C(PHE)        
         4.9     B|12:CA(LEU)        
         4.8     A|90:O(PRO)         
         4.8     B|122:CB(LYS)       
         4.8     B|216:CA(PRO)       
         4.8     A|218:C(GLU)        
         4.7     B|104:CD1(LEU)      
         4.7     B|156:N(ASP)        
         4.7     B|186:O(HIS)        
         4.7     A|93:C(LEU)         
         4.7     A|219:N(THR)        
         4.6     B|89:CA(GLU)        
         4.6     B|218:N(GLU)        
         4.6     A|216:C(PRO)        
         4.5     B|155:CA(TRP)       
         4.5     B|9:CA(ARG)         
         4.5     B|9:O(ARG)          
         4.4     B|156:CA(ASP)       
         4.4     B|90:CA(PRO)        
         4.4     B|218:O(GLU)        
         4.3     B|86:C(ASP)         
         4.3     A|11:N(PRO)         
         4.3     B|187:CD(PRO)       
         4.2     B|85:CA(ASN)        
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|101:CA(PRO)       
         4.2     A|86:C(ASP)         
         4.2     A|84:C(VAL)         
         4.2     A|220:SD(MET)       
         4.2     B|122:N(LYS)        
         4.2     B|186:N(HIS)        
         4.2     A|85:O(ASN)         
         4.2     A|216:CD(PRO)       
         4.1     A|247:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|215:CA(LEU)       
         4.1     B|219:CB(THR)       
         4.1     B|219:O(THR)        
         4.1     B|20:CA(LEU)        
         4.0     B|218:CA(GLU)       
         4.0     B|222:CA(PHE)       
         4.0     A|207:CG2(ILE)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
