 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0108       0.549      2846.99       0.603
     ANGL bond angles (degs)        6406       2.000        1.30       0.811      8424.93       1.315
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3173.62       3.025
     TRIG.onal planes (angs)         110       2.000      0.0089       0.443        43.23       0.393
     PLAN general plane (angs)       666       5.000      0.0174       0.868      2511.30       3.771
     BCORrelations (angs*2)         4718      20.000       1.584       0.270      6890.86       1.461
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5141       4.000                             33271.03
     CHIRAL (gelly semiharmon)       584       5.000                                18.20
     SIM similarity restraint for NCS and/or TARGET                               6309.69
     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                           3.23 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond angles.  Worst is     6.3 sigs    94.01 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.4 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD

 Weighted rms      0.0108         1.298  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.415       1.336      -0.079       0.023      -3.435    A|185:C(THR)=A|186:N(HIS)
       1.637       1.506      -0.131       0.039      -3.364    A|187:CB=CG (PRO)
       1.589       1.524      -0.065       0.020      -3.247    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.005     111.000      16.995       2.700       6.294    A|186:N=CA=C (HIS)
     135.706     121.700     -14.006       2.500      -5.602    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.234     111.000      14.766       2.700       5.469    B|218:N=CA=C (GLU)
      97.138     111.000      13.862       2.700       5.134    B|222:N=CA=C (PHE)
     134.053     121.700     -12.353       2.500      -4.941    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.704     112.100     -12.604       2.600      -4.848    A|87:N=CA=C (PRO)
     133.687     121.700     -11.987       2.500      -4.795    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     138.223     127.000     -11.223       2.400      -4.676    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.733     111.000      12.267       2.700       4.543    A|86:N=CA=C (ASP)
     129.784     117.100     -12.684       2.800      -4.530    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.639     115.300     -10.339       2.300      -4.495    B|215:CA=CB=CG (LEU)
     128.754     117.100     -11.654       2.800      -4.162    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
      99.785     111.000      11.215       2.700       4.154    B|155:N=CA=C (TRP)
     131.967     121.700     -10.267       2.500      -4.107    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.037     111.000     -11.037       2.700      -4.088    B|86:N=CA=C (ASP)
     111.756     120.600       8.844       2.200       4.020    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     113.507     121.100       7.593       1.900       3.996    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.718     111.000     -10.718       2.700      -3.970    B|122:N=CA=C (LYS)
     131.287     121.700      -9.587       2.500      -3.835    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     117.363     110.600      -6.763       1.800      -3.757    A|9:N=CA=CB (ARG)
     121.757     110.500     -11.257       3.000      -3.752    B|104:CD1=CG=CD2 (LEU)
     117.842     110.400      -7.442       2.000      -3.721    B|89:CB=CA=C (GLU)
     130.979     121.700      -9.279       2.500      -3.712    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.680     121.700      -8.980       2.500      -3.592    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     127.066     117.100      -9.966       2.800      -3.559    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.953     112.100       9.147       2.600       3.518    A|216:N=CA=C (PRO)
     124.466     119.300      -5.166       1.500      -3.444    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     112.976     120.100       7.124       2.100       3.392    B|9:CA=C=O (ARG)
     120.113     111.000      -9.113       2.700      -3.375    A|147:N=CA=C (LYS)
     130.095     121.700      -8.395       2.500      -3.358    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.070     121.700      -8.370       2.500      -3.348    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     119.969     111.000      -8.969       2.700      -3.322    B|147:N=CA=C (LYS)
     129.955     121.700      -8.255       2.500      -3.302    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     119.604     111.000      -8.604       2.700      -3.187    A|239:N=CA=C (ASN)
     119.555     111.000      -8.555       2.700      -3.168    B|239:N=CA=C (ASN)
     116.204     110.200      -6.004       1.900      -3.160    B|215:CB=CA=C (LEU)
     104.086     110.400       6.314       2.000       3.157    B|20:N=CA=CB (LEU)
     129.524     121.700      -7.824       2.500      -3.129    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     100.102     103.800       3.698       1.200       3.081    A|187:CG=CD=N (PRO)
     119.262     111.000      -8.262       2.700      -3.060    A|58:N=CA=C (LEU)
     125.661     117.100      -8.561       2.800      -3.057    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.075     113.400      -6.675       2.200      -3.034    B|85:CA=CB=CG (ASN)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.688      90.000      87.312      20.000       4.366    B|81:CA=CB=CG=CD1 (PHE)
       8.618      90.000      81.382      20.000       4.069    A|81:CA=CB=CG=CD1 (PHE)
       9.101      90.000      80.899      20.000       4.045    B|53:CA=CB=CG=CD1 (TRP)
       9.732      90.000      80.268      20.000       4.013    A|53:CA=CB=CG=CD1 (TRP)
     120.633     180.000      59.367      15.000       3.958    A|89:CA=CB=CG=CD (GLU)
      12.524      90.000      77.476      20.000       3.874    A|139:CA=CB=CG=CD1 (TYR)
    -121.905    -180.000     -58.095      15.000      -3.873    B|184:CB=CG=CD=NE (ARG)
      13.071      90.000      76.929      20.000       3.846    B|139:CA=CB=CG=CD1 (TYR)
     122.689     180.000      57.311      15.000       3.821    B|220:CA=CB=CG=SD (MET)
    -122.810    -180.000     -57.190      15.000      -3.813    B|287:N=CA=CB=SG (CYS)
     123.525     180.000      56.475      15.000       3.765    A|204:CA=CB=CG1=CD1 (ILE)
     123.968     180.000      56.032      15.000       3.735    B|217:N=CA=CB=CG (GLU)
    -124.062    -180.000     -55.938      15.000      -3.729    B|22:CG=CD=CE=NZ (LYS)
    -124.148    -180.000     -55.852      15.000      -3.723    A|287:N=CA=CB=SG (CYS)
     115.582      60.000     -55.582      15.000      -3.705    B|289:CA=CB=CG=CD2 (LEU)
     115.521      60.000     -55.521      15.000      -3.701    A|289:CA=CB=CG=CD2 (LEU)
    -115.372     -60.000      55.372      15.000       3.691    A|220:N=CA=CB=CG (MET)
    -125.362    -180.000     -54.638      15.000      -3.643    A|60:N=CA=CB=CG (MET)
     125.564     180.000      54.436      15.000       3.629    B|217:CA=CB=CG=CD (GLU)
    -125.668    -180.000     -54.332      15.000      -3.622    A|106:CA=CB=CG=CD (LYS)
    -126.054    -180.000     -53.946      15.000      -3.596    B|60:N=CA=CB=CG (MET)
    -113.660     -60.000      53.660      15.000       3.577    A|93:CA=CB=CG=CD2 (LEU)
    -126.663    -180.000     -53.337      15.000      -3.556    A|289:N=CA=CB=CG (LEU)
    -126.691    -180.000     -53.309      15.000      -3.554    B|289:N=CA=CB=CG (LEU)
     113.064      60.000     -53.064      15.000      -3.538    A|234:CG=CD=CE=NZ (LYS)
     127.051     180.000      52.949      15.000       3.530    A|122:CA=CB=CG=CD (LYS)
     127.156     180.000      52.844      15.000       3.523    B|104:CA=CB=CG=CD2 (LEU)
    -127.163    -180.000     -52.837      15.000      -3.522    B|242:N=CA=CB=CG2 (THR)
    -112.118     -60.000      52.118      15.000       3.475    A|206:CB=CG=CD=CE (LYS)
     111.997      60.000     -51.997      15.000      -3.466    B|154:N=CA=CB=CG2 (THR)
       8.084      60.000      51.916      15.000       3.461    B|215:N=CA=CB=CG (LEU)
    -111.872     -60.000      51.872      15.000       3.458    A|230:N=CA=CB=CG (LYS)
    -111.820     -60.000      51.820      15.000       3.455    B|206:CB=CG=CD=CE (LYS)
     128.462     180.000      51.538      15.000       3.436    A|111:CA=CB=CG=CD2 (LEU)
     129.211     180.000      50.789      15.000       3.386    B|111:CA=CB=CG=CD2 (LEU)
    -130.011    -180.000     -49.989      15.000      -3.333    B|208:N=CA=CB=CG (LEU)
     130.418     180.000      49.582      15.000       3.305    A|16:CG=CD=CE=NZ (LYS)
      10.568      60.000      49.432      15.000       3.295    B|12:CA=CB=CG=CD2 (LEU)
    -130.667    -180.000     -49.333      15.000      -3.289    A|275:CA=CB=CG=CD (ARG)
    -155.540     -90.000      65.540      20.000       3.277    A|186:CA=CB=CG=ND1 (HIS)
    -109.106     -60.000      49.106      15.000       3.274    B|181:N=CA=CB=CG (GLU)
    -130.972    -180.000     -49.028      15.000      -3.269    A|186:N=CA=CB=CG (HIS)
    -131.077    -180.000     -48.923      15.000      -3.262    B|275:CA=CB=CG=CD (ARG)
    -108.555     -60.000      48.555      15.000       3.237    A|184:CB=CG=CD=NE (ARG)
    -108.015     -60.000      48.015      15.000       3.201    A|181:N=CA=CB=CG (GLU)
     132.407     180.000      47.593      15.000       3.173    A|94:CA=CB=CG=CD (GLU)
    -132.918    -180.000     -47.082      15.000      -3.139    A|12:N=CA=CB=CG (LEU)
     133.068     180.000      46.932      15.000       3.129    B|57:N=CA=CB=CG2 (ILE)
    -134.182    -180.000     -45.818      15.000      -3.055    A|184:N=CA=CB=CG (ARG)
    -105.684     -60.000      45.684      15.000       3.046    B|31:N=CA=CB=CG (LEU)
    -134.392    -180.000     -45.608      15.000      -3.041    B|260:N=CA=CB=CG (MET)
    -134.638    -180.000     -45.362      15.000      -3.024    A|182:CA=CB=CG=CD2 (LEU)
    -105.008     -60.000      45.008      15.000       3.001    A|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.107       0.020       5.351    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.067       0.020       3.364    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.066       0.020       3.311    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
       0.066       0.020       3.301    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.312       3.270       0.958       0.200       4.790    A|185:C(THR)=A|186:O(HIS)
       2.889       3.840       0.951       0.200       4.753    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.917       3.860       0.943       0.200       4.715    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.955       3.880       0.925       0.200       4.627    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.016       3.870       0.854       0.200       4.269    B|215:CB(LEU)=B|216:CA(PRO)
       2.669       3.520       0.851       0.200       4.256    B|184:CG=NH1 (ARG)
       3.014       3.860       0.846       0.200       4.231    A|215:CD2(LEU)=A|220:CG(MET)
       2.598       3.440       0.842       0.200       4.208    B|222:O(PHE)=B|223:CB(MET)
       2.224       3.040       0.816       0.200       4.078    A|216:O(PRO)=A|217:O(GLU)
       2.393       3.190       0.797       0.200       3.984    A|186:O(HIS)=A|187:CD(PRO)
       2.829       3.590       0.761       0.200       3.804    B|111:CA=CD1 (LEU)
       2.829       3.590       0.761       0.200       3.803    A|111:CA=CD1 (LEU)
       3.066       3.820       0.754       0.200       3.772    A|215:CD2(LEU)=A|220:SD(MET)
       2.289       3.040       0.751       0.200       3.753    B|185:O(THR)=B|186:O(HIS)
       2.731       3.470       0.739       0.200       3.696    B|218:O(GLU)=B|219:CB(THR)
       2.708       3.440       0.732       0.200       3.660    A|93:O(LEU)=A|94:CB(GLU)
       2.550       3.270       0.720       0.200       3.599    A|216:C(PRO)=A|217:O(GLU)
       2.826       3.540       0.714       0.200       3.571    B|122:CB=CE (LYS)
       2.345       3.040       0.695       0.200       3.477    B|219:O(THR)=B|222:O(PHE)
       2.773       3.460       0.687       0.200       3.436    B|185:O=CG2 (THR)
       2.906       3.590       0.684       0.200       3.421    A|247:CA=CD2 (LEU)
       2.908       3.590       0.682       0.200       3.409    B|31:CA=CD2 (LEU)
       3.182       3.860       0.678       0.200       3.388    B|12:CD1(LEU)=B|19:CB(PRO)
       2.595       3.270       0.675       0.200       3.374    B|9:O(ARG)=B|10:C(PRO)
       3.010       3.670       0.660       0.200       3.301    B|215:CB(LEU)=B|216:C(PRO)
       2.732       3.390       0.658       0.200       3.288    B|57:C=CG2 (ILE)
       2.613       3.270       0.657       0.200       3.283    A|217:O(GLU)=A|218:C(GLU)
       2.893       3.550       0.657       0.200       3.283    B|86:N(ASP)=B|87:CA(PRO)
       2.918       3.570       0.652       0.200       3.259    B|18:CA(VAL)=B|19:CD(PRO)
       2.619       3.270       0.651       0.200       3.256    A|91:O(SER)=A|92:C(GLY)
       2.946       3.590       0.644       0.200       3.222    A|289:CA=CD1 (LEU)
       2.626       3.270       0.644       0.200       3.220    A|90:O(PRO)=A|91:C(SER)
       2.947       3.590       0.643       0.200       3.217    B|289:CA=CD1 (LEU)
       3.203       3.840       0.637       0.200       3.185    B|89:CG(GLU)=B|90:CD(PRO)
       2.765       3.390       0.625       0.200       3.126    B|204:C=CG2 (ILE)
       2.301       2.920       0.619       0.200       3.097    A|186:N=O (HIS)
       2.421       3.040       0.619       0.200       3.095    A|86:O(ASP)=A|89:O(GLU)
       3.263       3.880       0.617       0.200       3.086    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.206       2.820       0.614       0.200       3.072    A|217:O(GLU)=A|219:N(THR)
       2.777       3.390       0.613       0.200       3.066    A|204:C=CG2 (ILE)
       2.977       3.590       0.613       0.200       3.065    B|104:CA=CD1 (LEU)
       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)
             5.71                B|207:CG1 (ILE)      
             5.65                B|178:O (GLU)        
             5.01                A|7:O (THR)          
             4.74                B|207:CD1 (ILE)      
             4.62                A|183:CB (SER)       
             4.50                A|183:OG (SER)       
             4.34                B|178:CB (GLU)       
             4.33                A|156:N (ASP)        
             4.31                B|156:N (ASP)        
             3.80                B|178:C (GLU)        
             3.68                A|7:C (THR)          
             3.54                B|207:CB (ILE)       
             3.38                A|7:CB (THR)         
             3.34                B|207:O (ILE)        
             3.28                A|183:CA (SER)       
 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
            97.38                B|35:CG (GLN)        
            97.38                A|35:CG (GLN)        
            94.96                A|154:CG2 (THR)      
            94.96                B|154:CG2 (THR)      
            90.20                B|35:OE1 (GLN)       
            90.20                A|35:OE1 (GLN)       
            88.30                A|104:CD1 (LEU)      
            88.30                B|104:CD1 (LEU)      
            88.29                B|177:NE2 (GLN)      
            88.29                A|177:NE2 (GLN)      
            86.60                B|177:OE1 (GLN)      
            86.60                A|177:OE1 (GLN)      
            86.54                B|234:CD (LYS)       
            86.54                A|234:CD (LYS)       
            86.36                B|104:CD2 (LEU)      
            86.36                A|104:CD2 (LEU)      
            85.81                B|154:OG1 (THR)      
            85.81                A|154:OG1 (THR)      
            85.53                A|260:CG (MET)       
            85.53                B|260:CG (MET)       
            85.02                A|234:CG (LYS)       
            85.02                B|234:CG (LYS)       
            84.06                B|22:CG (LYS)        
            84.06                A|22:CG (LYS)        
            83.43                B|26:OE2 (GLU)       
            83.43                A|26:OE2 (GLU)       
            79.48                B|260:CE (MET)       
            79.48                A|260:CE (MET)       
            77.02                B|26:OE1 (GLU)       
            77.02                A|26:OE1 (GLU)       
            71.65                B|35:NE2 (GLN)       
            71.65                A|35:NE2 (GLN)       
            70.05                B|178:OE2 (GLU)      
            65.90                A|22:CD (LYS)        
            65.90                B|22:CD (LYS)        
            65.49                B|178:CD (GLU)       
            60.74                B|178:OE1 (GLU)      
            60.20                A|22:CE (LYS)        
            60.20                B|22:CE (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.790
        15.4     A|186:O(HIS)        
        15.4     A|186:C(HIS)        
        12.8     A|217:O(GLU)        
        12.6     A|187:CD(PRO)       
        11.6     A|187:N(PRO)        
        10.7     A|186:CA(HIS)       
         9.7     B|215:CB(LEU)       
         9.7     A|187:CA(PRO)       
         9.6     A|215:CD2(LEU)      
         9.4     A|185:C(THR)        
         8.7     B|222:O(PHE)        
         8.3     A|89:CG(GLU)        
         8.3     A|86:CA(ASP)        
         8.1     A|247:CD2(LEU)      
         8.0     A|186:N(HIS)        
         8.0     A|90:CG(PRO)        
         7.8     A|86:N(ASP)         
         7.5     B|215:CA(LEU)       
         7.4     B|187:CA(PRO)       
         7.2     B|155:C(TRP)        
         7.1     B|186:CA(HIS)       
         6.8     A|87:CB(PRO)        
         6.8     B|10:C(PRO)         
         6.6     A|216:O(PRO)        
         6.5     A|187:C(PRO)        
         6.5     A|91:C(SER)         
         6.5     A|85:C(ASN)         
         6.4     B|186:C(HIS)        
         6.4     A|10:C(PRO)         
         6.3     B|86:CA(ASP)        
         6.3     A|185:O(THR)        
         6.3     A|109:CA(LEU)       
         6.3     A|86:O(ASP)         
         6.2     B|185:O(THR)        
         6.2     A|90:O(PRO)         
         6.2     B|184:CG(ARG)       
         6.1     B|243:CG1(VAL)      
         6.0     A|93:O(LEU)         
         6.0     A|90:C(PRO)         
         5.9     A|91:O(SER)         
         5.9     B|216:CA(PRO)       
         5.8     A|87:CA(PRO)        
         5.8     B|9:C(ARG)          
         5.8     A|58:CD2(LEU)       
         5.8     B|186:O(HIS)        
         5.7     B|187:N(PRO)        
         5.7     A|10:CA(PRO)        
         5.6     A|87:C(PRO)         
         5.6     A|9:CA(ARG)         
         5.6     B|223:CB(MET)       
         5.5     B|9:O(ARG)          
         5.5     B|9:CA(ARG)         
         5.5     B|10:CA(PRO)        
         5.4     A|11:C(PRO)         
         5.3     B|218:N(GLU)        
         5.2     A|216:C(PRO)        
         5.2     A|218:C(GLU)        
         5.2     B|222:C(PHE)        
         5.1     B|90:CD(PRO)        
         5.1     B|104:CD1(LEU)      
         5.1     B|215:C(LEU)        
         5.1     A|84:C(VAL)         
         5.1     B|90:C(PRO)         
         5.1     A|94:CB(GLU)        
         5.0     B|109:CA(LEU)       
         5.0     B|122:CB(LYS)       
         4.9     B|218:O(GLU)        
         4.9     B|87:CA(PRO)        
         4.9     B|86:N(ASP)         
         4.9     A|11:CA(PRO)        
         4.8     B|89:CA(GLU)        
         4.8     B|219:O(THR)        
         4.7     B|122:N(LYS)        
         4.7     A|219:N(THR)        
         4.7     B|218:CA(GLU)       
         4.6     A|247:CA(LEU)       
         4.6     B|155:CA(TRP)       
         4.6     A|220:SD(MET)       
         4.6     B|85:CA(ASN)        
         4.6     B|247:CD1(LEU)      
         4.6     B|219:CB(THR)       
         4.5     A|188:N(VAL)        
         4.5     B|12:CA(LEU)        
         4.4     B|86:C(ASP)         
         4.4     A|92:C(GLY)         
         4.4     B|184:NH1(ARG)      
         4.4     B|156:CA(ASP)       
         4.4     B|185:C(THR)        
         4.4     A|86:C(ASP)         
         4.4     A|87:N(PRO)         
         4.2     A|93:C(LEU)         
         4.2     B|222:CA(PHE)       
         4.2     B|46:CA(TYR)        
         4.2     B|84:C(VAL)         
         4.2     A|215:CA(LEU)       
         4.2     A|46:CA(TYR)        
         4.2     B|111:CA(LEU)       
         4.2     A|111:CA(LEU)       
         4.2     B|156:N(ASP)        
         4.2     A|84:CA(VAL)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
