 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.547      2823.50       0.598
     ANGL bond angles (degs)        6406       2.000        1.30       0.814      8492.62       1.326
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3174.40       3.026
     TRIG.onal planes (angs)         110       2.000      0.0096       0.478        50.31       0.457
     PLAN general plane (angs)       666       5.000      0.0174       0.868      2510.58       3.770
     BCORrelations (angs*2)         4718      20.000       1.575       0.269      6818.12       1.445
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5135       4.000                             33484.15
     CHIRAL (gelly semiharmon)       584       5.000                                17.40
     SIM similarity restraint for NCS and/or TARGET                               6406.77
     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:         5 bond angles.  Worst is     6.2 sigs    94.37 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.2 sigs     0.10 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         1 idealD contacts. Worst     5.1 sigs     2.82 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0107         1.303  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.593       1.524      -0.069       0.020      -3.474    A|187:CA=C (PRO)
       1.652       1.495      -0.157       0.050      -3.131    B|90:CB=CG (PRO)
       1.408       1.336      -0.072       0.023      -3.127    A|185:C(THR)=A|186:N(HIS)
       1.627       1.506      -0.121       0.039      -3.104    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.371     111.000      16.629       2.700       6.159    A|186:N=CA=C (HIS)
      95.936     111.000      15.064       2.700       5.579    B|218:N=CA=C (GLU)
     135.256     121.700     -13.556       2.500      -5.422    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.151     111.000      13.849       2.700       5.129    B|222:N=CA=C (PHE)
     134.281     121.700     -12.581       2.500      -5.032    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     138.646     127.000     -11.646       2.400      -4.853    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     124.400     112.100     -12.300       2.600      -4.731    A|87:N=CA=C (PRO)
      98.283     111.000      12.717       2.700       4.710    A|86:N=CA=C (ASP)
     130.203     117.100     -13.103       2.800      -4.680    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.170     121.700     -11.470       2.500      -4.588    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     112.695     121.100       8.405       1.900       4.424    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.574     121.700     -10.874       2.500      -4.349    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      99.585     111.000      11.415       2.700       4.228    B|155:N=CA=C (TRP)
     124.852     115.300      -9.552       2.300      -4.153    B|215:CA=CB=CG (LEU)
     128.706     117.100     -11.606       2.800      -4.145    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     125.449     119.300      -6.149       1.500      -4.099    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     111.653     120.600       8.947       2.200       4.067    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.726     111.000     -10.726       2.700      -3.973    B|122:N=CA=C (LYS)
     122.234     110.500     -11.734       3.000      -3.911    B|104:CD1=CG=CD2 (LEU)
     121.492     111.000     -10.492       2.700      -3.886    B|86:N=CA=C (ASP)
     117.578     110.600      -6.978       1.800      -3.877    A|9:N=CA=CB (ARG)
     131.224     121.700      -9.524       2.500      -3.810    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.023     121.700      -9.323       2.500      -3.729    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
      99.465     103.800       4.335       1.200       3.613    A|187:CG=CD=N (PRO)
     130.697     121.700      -8.997       2.500      -3.599    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     127.150     117.100     -10.050       2.800      -3.589    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.794     112.100       9.306       2.600       3.579    A|216:N=CA=C (PRO)
     130.412     121.700      -8.712       2.500      -3.485    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     117.294     110.400      -6.894       2.000      -3.447    B|89:CB=CA=C (GLU)
     103.543     110.400       6.857       2.000       3.429    B|20:N=CA=CB (LEU)
     130.268     121.700      -8.568       2.500      -3.427    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.166     121.700      -8.466       2.500      -3.386    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.159     121.700      -8.459       2.500      -3.384    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     117.160     110.400      -6.760       2.000      -3.380    B|217:CB=CA=C (GLU)
     126.488     117.100      -9.388       2.800      -3.353    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     119.935     111.000      -8.935       2.700      -3.309    A|147:N=CA=C (LYS)
     119.861     111.000      -8.861       2.700      -3.282    B|147:N=CA=C (LYS)
     113.267     120.100       6.833       2.100       3.254    B|9:CA=C=O (ARG)
     119.587     111.000      -8.587       2.700      -3.180    B|239:N=CA=C (ASN)
     119.538     111.000      -8.538       2.700      -3.162    A|239:N=CA=C (ASN)
     116.206     110.200      -6.006       1.900      -3.161    B|215:CB=CA=C (LEU)
     129.446     121.700      -7.746       2.500      -3.099    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     119.328     111.000      -8.328       2.700      -3.085    B|186:N=CA=C (HIS)
     119.257     111.000      -8.257       2.700      -3.058    A|58:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.573      90.000      87.427      20.000       4.371    B|81:CA=CB=CG=CD1 (PHE)
       8.687      90.000      81.313      20.000       4.066    A|81:CA=CB=CG=CD1 (PHE)
       9.325      90.000      80.675      20.000       4.034    B|53:CA=CB=CG=CD1 (TRP)
      10.002      90.000      79.998      20.000       4.000    A|53:CA=CB=CG=CD1 (TRP)
    -121.174    -180.000     -58.826      15.000      -3.922    B|184:CB=CG=CD=NE (ARG)
     121.842     180.000      58.158      15.000       3.877    A|204:CA=CB=CG1=CD1 (ILE)
      12.824      90.000      77.176      20.000       3.859    A|139:CA=CB=CG=CD1 (TYR)
      13.381      90.000      76.619      20.000       3.831    B|139:CA=CB=CG=CD1 (TYR)
    -122.846    -180.000     -57.154      15.000      -3.810    B|287:N=CA=CB=SG (CYS)
     123.489     180.000      56.511      15.000       3.767    B|220:CA=CB=CG=SD (MET)
     116.509      60.000     -56.509      15.000      -3.767    A|89:CA=CB=CG=CD (GLU)
     123.792     180.000      56.208      15.000       3.747    B|217:N=CA=CB=CG (GLU)
     116.018      60.000     -56.018      15.000      -3.735    A|289:CA=CB=CG=CD2 (LEU)
     115.961      60.000     -55.961      15.000      -3.731    B|289:CA=CB=CG=CD2 (LEU)
    -124.425    -180.000     -55.575      15.000      -3.705    A|287:N=CA=CB=SG (CYS)
    -124.731    -180.000     -55.269      15.000      -3.685    B|22:CG=CD=CE=NZ (LYS)
    -115.070     -60.000      55.070      15.000       3.671    A|220:N=CA=CB=CG (MET)
    -125.981    -180.000     -54.019      15.000      -3.601    A|106:CA=CB=CG=CD (LYS)
    -126.043    -180.000     -53.957      15.000      -3.597    A|60:N=CA=CB=CG (MET)
     126.316     180.000      53.684      15.000       3.579    B|217:CA=CB=CG=CD (GLU)
    -126.318    -180.000     -53.682      15.000      -3.579    A|289:N=CA=CB=CG (LEU)
     113.389      60.000     -53.389      15.000      -3.559    A|234:CG=CD=CE=NZ (LYS)
    -113.381     -60.000      53.381      15.000       3.559    A|93:CA=CB=CG=CD2 (LEU)
       6.625      60.000      53.375      15.000       3.558    B|215:N=CA=CB=CG (LEU)
    -126.813    -180.000     -53.187      15.000      -3.546    B|60:N=CA=CB=CG (MET)
    -126.893    -180.000     -53.107      15.000      -3.540    B|289:N=CA=CB=CG (LEU)
    -127.356    -180.000     -52.644      15.000      -3.510    B|242:N=CA=CB=CG2 (THR)
     127.380     180.000      52.620      15.000       3.508    B|104:CA=CB=CG=CD2 (LEU)
     112.232      60.000     -52.232      15.000      -3.482    B|154:N=CA=CB=CG2 (THR)
     127.847     180.000      52.153      15.000       3.477    A|122:CA=CB=CG=CD (LYS)
     128.181     180.000      51.819      15.000       3.455    A|111:CA=CB=CG=CD2 (LEU)
    -111.600     -60.000      51.600      15.000       3.440    A|206:CB=CG=CD=CE (LYS)
    -111.252     -60.000      51.252      15.000       3.417    B|206:CB=CG=CD=CE (LYS)
     129.036     180.000      50.964      15.000       3.398    B|111:CA=CB=CG=CD2 (LEU)
    -110.848     -60.000      50.848      15.000       3.390    A|230:N=CA=CB=CG (LYS)
    -156.857     -90.000      66.857      20.000       3.343    A|186:CA=CB=CG=ND1 (HIS)
    -130.096    -180.000     -49.904      15.000      -3.327    A|186:N=CA=CB=CG (HIS)
     130.428     180.000      49.572      15.000       3.305    A|16:CG=CD=CE=NZ (LYS)
    -130.973    -180.000     -49.027      15.000      -3.268    A|275:CA=CB=CG=CD (ARG)
    -108.980     -60.000      48.980      15.000       3.265    B|181:N=CA=CB=CG (GLU)
    -131.070    -180.000     -48.930      15.000      -3.262    B|275:CA=CB=CG=CD (ARG)
    -108.892     -60.000      48.892      15.000       3.259    A|181:N=CA=CB=CG (GLU)
     131.430     180.000      48.570      15.000       3.238    B|57:N=CA=CB=CG2 (ILE)
    -131.432    -180.000     -48.568      15.000      -3.238    B|208:N=CA=CB=CG (LEU)
    -108.470     -60.000      48.470      15.000       3.231    A|184:CB=CG=CD=NE (ARG)
      11.712      60.000      48.288      15.000       3.219    B|12:CA=CB=CG=CD2 (LEU)
     132.977     180.000      47.023      15.000       3.135    A|94:CA=CB=CG=CD (GLU)
    -132.985    -180.000     -47.015      15.000      -3.134    A|12:N=CA=CB=CG (LEU)
    -134.106    -180.000     -45.894      15.000      -3.060    A|182:CA=CB=CG=CD2 (LEU)
    -134.175    -180.000     -45.825      15.000      -3.055    A|184:N=CA=CB=CG (ARG)
    -105.810     -60.000      45.810      15.000       3.054    B|31:N=CA=CB=CG (LEU)
    -134.452    -180.000     -45.548      15.000      -3.037    B|260:N=CA=CB=CG (MET)
    -105.362     -60.000      45.362      15.000       3.024    A|209:N=CA=CB=CG (GLU)
    -134.723    -180.000     -45.277      15.000      -3.018    B|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.103       0.020       5.155    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.407    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
       0.066       0.020       3.295    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.817       3.840       1.023       0.200       5.116    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.902       3.860       0.958       0.200       4.788    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.316       3.270       0.954       0.200       4.770    A|185:C(THR)=A|186:O(HIS)
       2.933       3.880       0.947       0.200       4.736    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.658       3.520       0.862       0.200       4.312    B|184:CG=NH1 (ARG)
       3.011       3.870       0.859       0.200       4.296    B|215:CB(LEU)=B|216:CA(PRO)
       2.588       3.440       0.852       0.200       4.262    B|222:O(PHE)=B|223:CB(MET)
       3.016       3.860       0.844       0.200       4.222    A|215:CD2(LEU)=A|220:CG(MET)
       2.205       3.040       0.835       0.200       4.176    A|216:O(PRO)=A|217:O(GLU)
       2.364       3.190       0.826       0.200       4.132    A|186:O(HIS)=A|187:CD(PRO)
       2.824       3.590       0.766       0.200       3.831    A|111:CA=CD1 (LEU)
       2.829       3.590       0.761       0.200       3.806    B|111:CA=CD1 (LEU)
       2.709       3.470       0.761       0.200       3.805    B|218:O(GLU)=B|219:CB(THR)
       3.070       3.820       0.750       0.200       3.752    A|215:CD2(LEU)=A|220:SD(MET)
       2.698       3.440       0.742       0.200       3.712    A|93:O(LEU)=A|94:CB(GLU)
       2.306       3.040       0.734       0.200       3.669    B|185:O(THR)=B|186:O(HIS)
       2.538       3.270       0.732       0.200       3.660    A|216:C(PRO)=A|217:O(GLU)
       2.822       3.540       0.718       0.200       3.590    B|122:CB=CE (LYS)
       2.322       3.040       0.718       0.200       3.589    B|219:O(THR)=B|222:O(PHE)
       2.755       3.460       0.705       0.200       3.524    B|185:O=CG2 (THR)
       2.900       3.590       0.690       0.200       3.452    A|247:CA=CD2 (LEU)
       2.581       3.270       0.689       0.200       3.444    A|90:O(PRO)=A|91:C(SER)
       2.983       3.670       0.687       0.200       3.437    B|215:CB(LEU)=B|216:C(PRO)
       2.903       3.590       0.687       0.200       3.437    B|31:CA=CD2 (LEU)
       3.176       3.860       0.684       0.200       3.422    B|12:CD1(LEU)=B|19:CB(PRO)
       2.890       3.570       0.680       0.200       3.399    B|18:CA(VAL)=B|19:CD(PRO)
       2.603       3.270       0.667       0.200       3.337    B|9:O(ARG)=B|10:C(PRO)
       2.729       3.390       0.661       0.200       3.303    B|57:C=CG2 (ILE)
       2.613       3.270       0.657       0.200       3.284    A|217:O(GLU)=A|218:C(GLU)
       2.620       3.270       0.650       0.200       3.250    A|91:O(SER)=A|92:C(GLY)
       2.901       3.550       0.649       0.200       3.245    B|86:N(ASP)=B|87:CA(PRO)
       2.943       3.590       0.647       0.200       3.235    A|289:CA=CD1 (LEU)
       2.945       3.590       0.645       0.200       3.225    B|289:CA=CD1 (LEU)
       3.200       3.840       0.640       0.200       3.202    B|89:CG(GLU)=B|90:CD(PRO)
       3.241       3.880       0.639       0.200       3.197    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.756       3.390       0.634       0.200       3.169    B|204:C=CG2 (ILE)
       2.766       3.390       0.624       0.200       3.119    A|204:C=CG2 (ILE)
       2.305       2.920       0.615       0.200       3.077    A|186:N=O (HIS)
       2.979       3.590       0.611       0.200       3.056    B|104:CA=CD1 (LEU)
       3.251       3.860       0.609       0.200       3.047    A|201:CG(LYS)=A|220:CE(MET)
       2.214       2.820       0.606       0.200       3.031    A|217:O(GLU)=A|219:N(THR)
       2.435       3.040       0.605       0.200       3.026    A|86:O(ASP)=A|89:O(GLU)
       2.968       3.570       0.602       0.200       3.011    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)
             5.64                B|207:CG1 (ILE)      
             5.54                B|178:O (GLU)        
             4.96                A|7:O (THR)          
             4.76                B|207:CD1 (ILE)      
             4.70                A|183:CB (SER)       
             4.39                A|183:OG (SER)       
             4.32                A|156:N (ASP)        
             4.31                B|178:CB (GLU)       
             4.30                B|156:N (ASP)        
             3.77                B|178:C (GLU)        
             3.61                A|7:C (THR)          
             3.57                B|207:O (ILE)        
             3.51                A|183:CA (SER)       
             3.41                B|207:CB (ILE)       
             3.20                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
            97.41                A|35:CG (GLN)        
            97.41                B|35:CG (GLN)        
            94.84                A|154:CG2 (THR)      
            94.84                B|154:CG2 (THR)      
            90.12                A|35:OE1 (GLN)       
            90.12                B|35:OE1 (GLN)       
            88.35                A|177:NE2 (GLN)      
            88.35                B|177:NE2 (GLN)      
            88.22                B|104:CD1 (LEU)      
            88.22                A|104:CD1 (LEU)      
            86.80                B|177:OE1 (GLN)      
            86.80                A|177:OE1 (GLN)      
            86.42                B|104:CD2 (LEU)      
            86.42                A|104:CD2 (LEU)      
            86.17                A|234:CD (LYS)       
            86.17                B|234:CD (LYS)       
            86.07                A|234:CG (LYS)       
            86.07                B|234:CG (LYS)       
            85.77                A|154:OG1 (THR)      
            85.77                B|154:OG1 (THR)      
            85.63                A|260:CG (MET)       
            85.63                B|260:CG (MET)       
            84.37                B|22:CG (LYS)        
            84.37                A|22:CG (LYS)        
            83.51                B|26:OE2 (GLU)       
            83.51                A|26:OE2 (GLU)       
            79.28                B|260:CE (MET)       
            79.28                A|260:CE (MET)       
            77.19                B|26:OE1 (GLU)       
            77.19                A|26:OE1 (GLU)       
            71.54                B|35:NE2 (GLN)       
            71.54                A|35:NE2 (GLN)       
            70.03                B|178:OE2 (GLU)      
            65.67                B|178:CD (GLU)       
            64.00                B|22:CD (LYS)        
            64.00                A|22:CD (LYS)        
            62.31                A|22:CE (LYS)        
            62.31                B|22:CE (LYS)        
            61.11                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.840
        15.6     A|186:O(HIS)        
        15.3     A|186:C(HIS)        
        13.3     A|187:CD(PRO)       
        13.0     A|217:O(GLU)        
        12.5     A|187:N(PRO)        
        10.4     A|186:CA(HIS)       
         9.9     B|215:CB(LEU)       
         9.7     A|187:CA(PRO)       
         9.7     A|215:CD2(LEU)      
         9.2     A|185:C(THR)        
         9.2     A|89:CG(GLU)        
         8.9     B|222:O(PHE)        
         8.5     A|90:CG(PRO)        
         8.3     A|247:CD2(LEU)      
         8.0     A|86:CA(ASP)        
         7.8     A|86:N(ASP)         
         7.8     A|186:N(HIS)        
         7.6     B|187:CA(PRO)       
         7.3     B|155:C(TRP)        
         7.1     B|215:CA(LEU)       
         6.9     A|87:CB(PRO)        
         6.8     B|186:CA(HIS)       
         6.8     A|216:O(PRO)        
         6.8     A|187:C(PRO)        
         6.6     A|90:O(PRO)         
         6.6     A|91:C(SER)         
         6.5     A|185:O(THR)        
         6.3     A|109:CA(LEU)       
         6.3     A|85:C(ASN)         
         6.3     B|185:O(THR)        
         6.3     B|243:CG1(VAL)      
         6.2     B|184:CG(ARG)       
         6.2     A|86:O(ASP)         
         6.1     B|10:C(PRO)         
         6.1     B|186:C(HIS)        
         6.0     A|93:O(LEU)         
         6.0     A|91:O(SER)         
         6.0     B|187:N(PRO)        
         6.0     B|216:CA(PRO)       
         5.9     A|10:C(PRO)         
         5.9     A|87:CA(PRO)        
         5.8     A|90:C(PRO)         
         5.8     B|86:CA(ASP)        
         5.7     A|87:C(PRO)         
         5.7     A|58:CD2(LEU)       
         5.7     A|10:CA(PRO)        
         5.7     B|223:CB(MET)       
         5.6     A|9:CA(ARG)         
         5.5     B|9:O(ARG)          
         5.4     B|10:CA(PRO)        
         5.4     B|9:CA(ARG)         
         5.4     B|9:C(ARG)          
         5.3     B|186:O(HIS)        
         5.3     B|218:N(GLU)        
         5.3     A|216:C(PRO)        
         5.2     A|218:C(GLU)        
         5.2     B|86:N(ASP)         
         5.1     B|87:CA(PRO)        
         5.1     B|218:O(GLU)        
         5.1     A|94:CB(GLU)        
         5.1     B|104:CD1(LEU)      
         5.0     B|122:CB(LYS)       
         5.0     B|89:CA(GLU)        
         4.9     B|222:C(PHE)        
         4.9     B|109:CA(LEU)       
         4.9     A|11:CA(PRO)        
         4.9     B|219:O(THR)        
         4.9     A|84:C(VAL)         
         4.9     B|122:N(LYS)        
         4.9     A|11:C(PRO)         
         4.8     A|188:N(VAL)        
         4.8     A|219:N(THR)        
         4.8     A|247:CA(LEU)       
         4.8     B|90:C(PRO)         
         4.7     B|247:CD1(LEU)      
         4.7     B|219:CB(THR)       
         4.7     B|218:CA(GLU)       
         4.6     A|220:SD(MET)       
         4.6     B|12:CA(LEU)        
         4.6     B|90:CD(PRO)        
         4.5     B|215:C(LEU)        
         4.5     B|90:CA(PRO)        
         4.5     B|184:NH1(ARG)      
         4.5     B|155:CA(TRP)       
         4.4     B|85:CA(ASN)        
         4.4     B|204:C(ILE)        
         4.4     A|92:C(GLY)         
         4.3     B|156:CA(ASP)       
         4.3     B|86:C(ASP)         
         4.3     B|57:CG2(ILE)       
         4.3     A|215:CA(LEU)       
         4.3     A|111:CA(LEU)       
         4.2     B|186:N(HIS)        
         4.2     B|46:CA(TYR)        
         4.2     A|87:N(PRO)         
         4.2     A|46:CA(TYR)        
         4.2     B|122:CA(LYS)       
         4.2     B|111:CA(LEU)       
         4.2     B|187:CD(PRO)       
         4.2     B|20: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)
