 
 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       0.552      2871.74       0.609
     ANGL bond angles (degs)        6406       2.000        1.30       0.812      8456.79       1.320
     TORS split-harmonic tors       1049       0.000       23.17       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.17                  3171.98       3.024
     TRIG.onal planes (angs)         110       2.000      0.0086       0.432        41.05       0.373
     PLAN general plane (angs)       666       5.000      0.0173       0.865      2491.85       3.742
     BCORrelations (angs*2)         4718      20.000       1.595       0.272      6986.37       1.481
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5136       4.000                             33070.06
     CHIRAL (gelly semiharmon)       584       5.000                                22.85
     SIM similarity restraint for NCS and/or TARGET                               6202.02
     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                           3.19 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond angles.  Worst is     6.5 sigs    93.48 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         1.300  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.676       1.506      -0.170       0.039      -4.366    A|187:CB=CG (PRO)
       1.418       1.336      -0.082       0.023      -3.550    A|185:C(THR)=A|186:N(HIS)
       1.608       1.525      -0.083       0.026      -3.176    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.476     111.000      17.524       2.700       6.490    A|186:N=CA=C (HIS)
     136.689     121.700     -14.989       2.500      -5.996    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.301     111.000      14.699       2.700       5.444    B|218:N=CA=C (GLU)
      96.886     111.000      14.114       2.700       5.227    B|222:N=CA=C (PHE)
     134.136     121.700     -12.436       2.500      -4.974    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.592     112.100     -12.492       2.600      -4.805    A|87:N=CA=C (PRO)
     133.162     121.700     -11.462       2.500      -4.585    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     125.461     115.300     -10.161       2.300      -4.418    B|215:CA=CB=CG (LEU)
     129.185     117.100     -12.085       2.800      -4.316    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     137.312     127.000     -10.312       2.400      -4.297    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.406     111.000      11.594       2.700       4.294    A|86:N=CA=C (ASP)
     128.705     117.100     -11.605       2.800      -4.145    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     122.156     111.000     -11.156       2.700      -4.132    B|86:N=CA=C (ASP)
     100.060     111.000      10.940       2.700       4.052    B|155:N=CA=C (TRP)
     131.827     121.700     -10.127       2.500      -4.051    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     127.985     117.100     -10.885       2.800      -3.888    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.286     121.700      -9.586       2.500      -3.834    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.329     111.000     -10.329       2.700      -3.825    B|122:N=CA=C (LYS)
     113.839     121.100       7.261       1.900       3.822    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     112.194     120.600       8.406       2.200       3.821    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.373     112.100       9.727       2.600       3.741    A|216:N=CA=C (PRO)
      98.508     102.600       4.092       1.100       3.720    A|187:N=CA=CB (PRO)
     130.986     121.700      -9.286       2.500      -3.715    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.181     110.600      -6.581       1.800      -3.656    A|9:N=CA=CB (ARG)
     117.670     110.400      -7.270       2.000      -3.635    B|89:CB=CA=C (GLU)
     112.515     120.100       7.585       2.100       3.612    B|9:CA=C=O (ARG)
     130.679     121.700      -8.979       2.500      -3.592    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.245     110.500     -10.745       3.000      -3.582    B|104:CD1=CG=CD2 (LEU)
     120.242     111.000      -9.242       2.700      -3.423    A|147:N=CA=C (LYS)
     130.228     121.700      -8.528       2.500      -3.411    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.181     121.700      -8.481       2.500      -3.392    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     120.107     111.000      -9.107       2.700      -3.373    B|215:N=CA=C (LEU)
     120.631     113.400      -7.231       2.200      -3.287    B|85:CA=CB=CG (ASN)
     119.859     111.000      -8.859       2.700      -3.281    B|147:N=CA=C (LYS)
     116.932     110.400      -6.532       2.000      -3.266    B|217:CB=CA=C (GLU)
     119.698     111.000      -8.698       2.700      -3.221    A|239:N=CA=C (ASN)
     129.641     121.700      -7.941       2.500      -3.176    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     119.567     111.000      -8.567       2.700      -3.173    B|239:N=CA=C (ASN)
     125.863     117.100      -8.763       2.800      -3.130    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.237     113.400      -6.837       2.200      -3.108    B|178:CA=CB=CG (GLU)
     116.074     110.200      -5.874       1.900      -3.092    B|215:CB=CA=C (LEU)
     116.150     110.300      -5.850       1.900      -3.079    A|154:N=CA=CB (THR)
     129.290     121.700      -7.590       2.500      -3.036    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     119.152     111.000      -8.152       2.700      -3.019    B|186:N=CA=C (HIS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.864      90.000      87.136      20.000       4.357    B|81:CA=CB=CG=CD1 (PHE)
       8.521      90.000      81.479      20.000       4.074    A|81:CA=CB=CG=CD1 (PHE)
       8.794      90.000      81.206      20.000       4.060    B|53:CA=CB=CG=CD1 (TRP)
       9.378      90.000      80.622      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
     121.436     180.000      58.564      15.000       3.904    B|220:CA=CB=CG=SD (MET)
      12.132      90.000      77.868      20.000       3.893    A|139:CA=CB=CG=CD1 (TYR)
      12.667      90.000      77.333      20.000       3.867    B|139:CA=CB=CG=CD1 (TYR)
    -122.912    -180.000     -57.088      15.000      -3.806    B|287:N=CA=CB=SG (CYS)
    -123.468    -180.000     -56.532      15.000      -3.769    B|184:CB=CG=CD=NE (ARG)
    -123.557    -180.000     -56.443      15.000      -3.763    B|22:CG=CD=CE=NZ (LYS)
     123.690     180.000      56.310      15.000       3.754    B|217:CA=CB=CG=CD (GLU)
    -123.785    -180.000     -56.215      15.000      -3.748    A|287:N=CA=CB=SG (CYS)
    -116.133     -60.000      56.133      15.000       3.742    A|220:N=CA=CB=CG (MET)
    -124.243    -180.000     -55.757      15.000      -3.717    A|60:N=CA=CB=CG (MET)
     115.209      60.000     -55.209      15.000      -3.681    B|289:CA=CB=CG=CD2 (LEU)
    -124.863    -180.000     -55.137      15.000      -3.676    B|60:N=CA=CB=CG (MET)
     114.802      60.000     -54.802      15.000      -3.653    A|289:CA=CB=CG=CD2 (LEU)
    -125.248    -180.000     -54.752      15.000      -3.650    A|106:CA=CB=CG=CD (LYS)
     125.609     180.000      54.391      15.000       3.626    B|217:N=CA=CB=CG (GLU)
    -113.874     -60.000      53.874      15.000       3.592    A|93:CA=CB=CG=CD2 (LEU)
     126.147     180.000      53.853      15.000       3.590    A|204:CA=CB=CG1=CD1 (ILE)
    -113.548     -60.000      53.548      15.000       3.570    A|230:N=CA=CB=CG (LYS)
     126.480     180.000      53.520      15.000       3.568    A|122:CA=CB=CG=CD (LYS)
     126.533     180.000      53.467      15.000       3.564    B|104:CA=CB=CG=CD2 (LEU)
    -126.706    -180.000     -53.294      15.000      -3.553    B|289:N=CA=CB=CG (LEU)
    -126.837    -180.000     -53.163      15.000      -3.544    A|289:N=CA=CB=CG (LEU)
    -126.950    -180.000     -53.050      15.000      -3.537    B|242:N=CA=CB=CG2 (THR)
    -112.878     -60.000      52.878      15.000       3.525    A|206:CB=CG=CD=CE (LYS)
    -112.552     -60.000      52.552      15.000       3.503    B|206:CB=CG=CD=CE (LYS)
    -127.900    -180.000     -52.100      15.000      -3.473    B|208:N=CA=CB=CG (LEU)
     127.975     180.000      52.025      15.000       3.468    A|89:CA=CB=CG=CD (GLU)
     112.006      60.000     -52.006      15.000      -3.467    A|234:CG=CD=CE=NZ (LYS)
     111.587      60.000     -51.587      15.000      -3.439    B|154:N=CA=CB=CG2 (THR)
       8.697      60.000      51.303      15.000       3.420    B|12:CA=CB=CG=CD2 (LEU)
     128.713     180.000      51.287      15.000       3.419    A|111:CA=CB=CG=CD2 (LEU)
     129.312     180.000      50.688      15.000       3.379    B|111:CA=CB=CG=CD2 (LEU)
      10.263      60.000      49.737      15.000       3.316    B|215:N=CA=CB=CG (LEU)
     130.360     180.000      49.640      15.000       3.309    A|16:CG=CD=CE=NZ (LYS)
    -130.422    -180.000     -49.578      15.000      -3.305    A|275:CA=CB=CG=CD (ARG)
    -130.794    -180.000     -49.206      15.000      -3.280    B|275:CA=CB=CG=CD (ARG)
    -109.133     -60.000      49.133      15.000       3.276    B|181:N=CA=CB=CG (GLU)
    -108.780     -60.000      48.780      15.000       3.252    A|184:CB=CG=CD=NE (ARG)
     131.470     180.000      48.530      15.000       3.235    A|94:CA=CB=CG=CD (GLU)
    -132.503    -180.000     -47.497      15.000      -3.166    A|186:N=CA=CB=CG (HIS)
    -132.555    -180.000     -47.445      15.000      -3.163    A|12:N=CA=CB=CG (LEU)
    -153.213     -90.000      63.213      20.000       3.161    A|186:CA=CB=CG=ND1 (HIS)
    -106.985     -60.000      46.985      15.000       3.132    A|181:N=CA=CB=CG (GLU)
    -133.697    -180.000     -46.303      15.000      -3.087    B|20:N=CA=CB=CG (LEU)
    -133.974    -180.000     -46.026      15.000      -3.068    A|184:N=CA=CB=CG (ARG)
    -133.994    -180.000     -46.006      15.000      -3.067    B|9:N=CA=CB=CG (ARG)
    -105.834     -60.000      45.834      15.000       3.056    B|31:N=CA=CB=CG (LEU)
    -134.206    -180.000     -45.794      15.000      -3.053    B|260:N=CA=CB=CG (MET)
    -134.675    -180.000     -45.325      15.000      -3.022    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
       0.107       0.020       5.354    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.077       0.020       3.861    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.064       0.020       3.195    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
       2.307       3.270       0.963       0.200       4.813    A|185:C(THR)=A|186:O(HIS)
       2.927       3.860       0.933       0.200       4.667    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.990       3.880       0.890       0.200       4.450    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.990       3.840       0.850       0.200       4.251    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.015       3.860       0.845       0.200       4.224    A|215:CD2(LEU)=A|220:CG(MET)
       3.035       3.870       0.835       0.200       4.173    B|215:CB(LEU)=B|216:CA(PRO)
       2.687       3.520       0.833       0.200       4.163    B|184:CG=NH1 (ARG)
       2.614       3.440       0.826       0.200       4.129    B|222:O(PHE)=B|223:CB(MET)
       2.257       3.040       0.783       0.200       3.917    A|216:O(PRO)=A|217:O(GLU)
       2.425       3.190       0.765       0.200       3.825    A|186:O(HIS)=A|187:CD(PRO)
       2.281       3.040       0.759       0.200       3.796    B|185:O(THR)=B|186:O(HIS)
       2.832       3.590       0.758       0.200       3.789    A|111:CA=CD1 (LEU)
       3.062       3.820       0.758       0.200       3.788    A|215:CD2(LEU)=A|220:SD(MET)
       2.832       3.590       0.758       0.200       3.788    B|111:CA=CD1 (LEU)
       2.720       3.440       0.720       0.200       3.599    A|93:O(LEU)=A|94:CB(GLU)
       2.759       3.470       0.711       0.200       3.554    B|218:O(GLU)=B|219:CB(THR)
       2.837       3.540       0.703       0.200       3.516    B|122:CB=CE (LYS)
       2.571       3.270       0.699       0.200       3.495    A|216:C(PRO)=A|217:O(GLU)
       2.870       3.550       0.680       0.200       3.400    B|86:N(ASP)=B|87:CA(PRO)
       2.915       3.590       0.675       0.200       3.376    B|31:CA=CD2 (LEU)
       2.602       3.270       0.668       0.200       3.338    B|9:O(ARG)=B|10:C(PRO)
       2.926       3.590       0.664       0.200       3.321    A|247:CA=CD2 (LEU)
       2.376       3.040       0.664       0.200       3.320    B|219:O(THR)=B|222:O(PHE)
       2.799       3.460       0.661       0.200       3.305    B|185:O=CG2 (THR)
       2.614       3.270       0.656       0.200       3.278    A|217:O(GLU)=A|218:C(GLU)
       3.206       3.860       0.654       0.200       3.268    B|12:CD1(LEU)=B|19:CB(PRO)
       2.736       3.390       0.654       0.200       3.268    B|57:C=CG2 (ILE)
       2.917       3.570       0.653       0.200       3.266    B|18:CA(VAL)=B|19:CD(PRO)
       2.623       3.270       0.647       0.200       3.235    A|91:O(SER)=A|92:C(GLY)
       2.946       3.590       0.644       0.200       3.218    A|289:CA=CD1 (LEU)
       2.951       3.590       0.639       0.200       3.197    B|289:CA=CD1 (LEU)
       2.940       3.570       0.630       0.200       3.151    A|86:CA(ASP)=A|87:CD(PRO)
       2.292       2.920       0.628       0.200       3.142    A|186:N=O (HIS)
       2.193       2.820       0.627       0.200       3.137    A|217:O(GLU)=A|219:N(THR)
       2.973       3.590       0.617       0.200       3.087    B|104:CA=CD1 (LEU)
       3.053       3.670       0.617       0.200       3.083    B|215:CB(LEU)=B|216:C(PRO)
       2.424       3.040       0.616       0.200       3.081    A|86:O(ASP)=A|89:O(GLU)
       2.776       3.390       0.614       0.200       3.070    B|204:C=CG2 (ILE)
       2.964       3.570       0.606       0.200       3.028    B|109:CA(LEU)=B|110:CD(PRO)
       3.236       3.840       0.604       0.200       3.019    B|89:CG(GLU)=B|90:CD(PRO)
       3.277       3.880       0.603       0.200       3.016    A|41:CD2(LEU)=A|58:CD2(LEU)
 

  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)
             5.83                B|178:O (GLU)        
             5.70                B|207:CG1 (ILE)      
             4.86                A|7:O (THR)          
             4.66                A|183:OG (SER)       
             4.66                B|207:CD1 (ILE)      
             4.41                A|183:CB (SER)       
             4.33                B|178:CB (GLU)       
             4.30                A|156:N (ASP)        
             4.28                B|156:N (ASP)        
             3.76                A|7:C (THR)          
             3.75                B|178:C (GLU)        
             3.67                B|207:CB (ILE)       
             3.54                A|7:CB (THR)         
             3.34                B|207:O (ILE)        
             3.11                B|92:CA (GLY)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            97.35                B|35:CG (GLN)        
            97.35                A|35:CG (GLN)        
            95.10                B|154:CG2 (THR)      
            95.10                A|154:CG2 (THR)      
            90.32                B|35:OE1 (GLN)       
            90.32                A|35:OE1 (GLN)       
            88.42                B|104:CD1 (LEU)      
            88.42                A|104:CD1 (LEU)      
            88.19                B|177:NE2 (GLN)      
            88.19                A|177:NE2 (GLN)      
            87.00                B|234:CD (LYS)       
            87.00                A|234:CD (LYS)       
            86.37                B|177:OE1 (GLN)      
            86.37                A|177:OE1 (GLN)      
            86.33                A|104:CD2 (LEU)      
            86.33                B|104:CD2 (LEU)      
            85.64                A|154:OG1 (THR)      
            85.64                B|154:OG1 (THR)      
            85.35                B|260:CG (MET)       
            85.35                A|260:CG (MET)       
            83.52                B|22:CG (LYS)        
            83.52                A|22:CG (LYS)        
            83.46                B|26:OE2 (GLU)       
            83.46                A|26:OE2 (GLU)       
            83.33                A|234:CG (LYS)       
            83.33                B|234:CG (LYS)       
            79.78                A|260:CE (MET)       
            79.78                B|260:CE (MET)       
            76.86                B|26:OE1 (GLU)       
            76.86                A|26:OE1 (GLU)       
            71.91                B|35:NE2 (GLN)       
            71.91                A|35:NE2 (GLN)       
            70.20                B|178:OE2 (GLU)      
            68.30                B|22:CD (LYS)        
            68.30                A|22:CD (LYS)        
            65.29                B|178:CD (GLU)       
            60.53                A|23:CE1 (TYR)       
            60.53                B|23:CE1 (TYR)       
            60.18                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.788
        15.2     A|186:O(HIS)        
        15.0     A|186:C(HIS)        
        12.5     A|217:O(GLU)        
        11.7     A|187:CD(PRO)       
        11.0     A|187:N(PRO)        
        10.9     A|186:CA(HIS)       
         9.7     A|185:C(THR)        
         9.5     A|215:CD2(LEU)      
         9.2     B|215:CB(LEU)       
         9.1     A|187:CA(PRO)       
         8.5     A|186:N(HIS)        
         8.4     A|86:CA(ASP)        
         8.2     B|222:O(PHE)        
         8.1     B|215:CA(LEU)       
         8.0     A|247:CD2(LEU)      
         7.9     A|86:N(ASP)         
         7.9     B|186:CA(HIS)       
         7.8     A|90:CG(PRO)        
         7.5     B|187:CA(PRO)       
         7.4     A|89:CG(GLU)        
         7.2     B|155:C(TRP)        
         7.1     B|10:C(PRO)         
         6.9     A|85:C(ASN)         
         6.8     A|87:CB(PRO)        
         6.7     A|10:C(PRO)         
         6.6     B|86:CA(ASP)        
         6.6     B|186:C(HIS)        
         6.4     A|91:C(SER)         
         6.3     A|109:CA(LEU)       
         6.3     A|216:O(PRO)        
         6.2     A|90:C(PRO)         
         6.2     A|185:O(THR)        
         6.1     A|10:CA(PRO)        
         6.1     B|10:CA(PRO)        
         6.1     B|186:O(HIS)        
         6.0     A|86:O(ASP)         
         6.0     B|9:C(ARG)          
         6.0     B|185:O(THR)        
         6.0     B|184:CG(ARG)       
         5.9     A|93:O(LEU)         
         5.8     B|90:CD(PRO)        
         5.8     A|87:CA(PRO)        
         5.8     A|187:C(PRO)        
         5.8     A|91:O(SER)         
         5.8     B|243:CG1(VAL)      
         5.8     B|9:CA(ARG)         
         5.8     A|58:CD2(LEU)       
         5.6     A|90:O(PRO)         
         5.5     A|87:C(PRO)         
         5.5     B|187:N(PRO)        
         5.5     B|9:O(ARG)          
         5.5     B|215:C(LEU)        
         5.5     B|216:CA(PRO)       
         5.4     B|223:CB(MET)       
         5.3     A|9:CA(ARG)         
         5.3     A|11:C(PRO)         
         5.2     B|86:N(ASP)         
         5.2     A|11:CA(PRO)        
         5.2     B|222:C(PHE)        
         5.2     B|87:CA(PRO)        
         5.2     A|218:C(GLU)        
         5.1     A|84:C(VAL)         
         5.1     A|94:CB(GLU)        
         5.1     B|218:N(GLU)        
         5.0     B|104:CD1(LEU)      
         5.0     B|109:CA(LEU)       
         5.0     A|216:C(PRO)        
         4.9     B|122:CB(LYS)       
         4.7     A|219:N(THR)        
         4.7     B|12:CA(LEU)        
         4.7     B|155:CA(TRP)       
         4.6     A|220:SD(MET)       
         4.6     B|219:O(THR)        
         4.6     B|122:N(LYS)        
         4.5     B|218:O(GLU)        
         4.5     A|247:CA(LEU)       
         4.5     B|89:CA(GLU)        
         4.5     B|84:C(VAL)         
         4.5     A|92:C(GLY)         
         4.4     B|218:CA(GLU)       
         4.4     B|90:C(PRO)         
         4.4     B|156:CA(ASP)       
         4.4     B|219:CB(THR)       
         4.4     A|93:C(LEU)         
         4.4     B|156:N(ASP)        
         4.4     B|86:C(ASP)         
         4.3     B|222:CA(PHE)       
         4.3     B|184:NH1(ARG)      
         4.2     B|111:CA(LEU)       
         4.2     B|46:CA(TYR)        
         4.2     A|89:O(GLU)         
         4.2     B|247:CD1(LEU)      
         4.2     A|46:CA(TYR)        
         4.2     B|90:CA(PRO)        
         4.2     B|85:CA(ASN)        
         4.2     A|90:CA(PRO)        
         4.2     B|101:CA(PRO)       
         4.1     A|111:CA(LEU)       
         4.1     B|185:C(THR)        
         4.1     B|10:N(PRO)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
