 
 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       0.548      2830.01       0.600
     ANGL bond angles (degs)        6406       2.000        1.33       0.829      8801.02       1.374
     TORS split-harmonic tors       1049       0.000       23.26       1.486         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.26                  3189.94       3.041
     TRIG.onal planes (angs)         110       2.000      0.0102       0.512        57.74       0.525
     PLAN general plane (angs)       666       5.000      0.0173       0.867      2505.45       3.762
     BCORrelations (angs*2)         4718      20.000       1.559       0.266      6676.35       1.415
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5180       4.000                             34515.92
     CHIRAL (gelly semiharmon)       584       5.000                                26.92
     SIM similarity restraint for NCS and/or TARGET                               6641.48
     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                           3.34 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.3 sigs     1.71 Angs A|187:CB=CG (PRO)
 WARNING:         7 bond angles.  Worst is     6.7 sigs    92.94 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.7 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     5.1 sigs     2.86 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0107         1.327  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.712       1.506      -0.206       0.039      -5.293    A|187:CB=CG (PRO)
       1.692       1.495      -0.197       0.050      -3.942    B|187:CB=CG (PRO)
       1.420       1.336      -0.084       0.023      -3.651    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      92.944     111.000      18.056       2.700       6.688    A|186:N=CA=C (HIS)
      93.980     111.000      17.020       2.700       6.304    B|218:N=CA=C (GLU)
      94.867     111.000      16.133       2.700       5.975    A|86:N=CA=C (ASP)
     134.781     121.700     -13.081       2.500      -5.232    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.074     111.000      13.926       2.700       5.158    B|222:N=CA=C (PHE)
     139.323     127.000     -12.323       2.400      -5.134    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     134.351     121.700     -12.651       2.500      -5.061    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     134.169     121.700     -12.469       2.500      -4.988    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     130.816     117.100     -13.716       2.800      -4.898    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.860     111.000     -12.860       2.700      -4.763    B|122:N=CA=C (LYS)
     133.305     121.700     -11.605       2.500      -4.642    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.150     111.000     -12.150       2.700      -4.500    B|86:N=CA=C (ASP)
     112.890     121.100       8.210       1.900       4.321    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.424     110.500     -12.924       3.000      -4.308    B|104:CD1=CG=CD2 (LEU)
     101.029     112.100      11.071       2.600       4.258    A|90:N=CA=C (PRO)
     101.178     112.100      10.922       2.600       4.201    A|216:N=CA=C (PRO)
     118.150     110.600      -7.550       1.800      -4.194    A|9:N=CA=CB (ARG)
     123.005     112.100     -10.905       2.600      -4.194    A|87:N=CA=C (PRO)
      99.695     111.000      11.305       2.700       4.187    B|155:N=CA=C (TRP)
     117.884     110.600      -7.284       1.800      -4.047    B|89:N=CA=CB (GLU)
     131.766     121.700     -10.066       2.500      -4.026    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     111.758     120.600       8.842       2.200       4.019    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     128.159     117.100     -11.059       2.800      -3.950    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.220     121.700      -9.520       2.500      -3.808    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     131.142     121.700      -9.442       2.500      -3.777    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.046     121.700      -9.346       2.500      -3.738    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     131.020     121.700      -9.320       2.500      -3.728    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.016     121.700      -9.316       2.500      -3.726    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.856     111.000      -9.856       2.700      -3.650    B|147:N=CA=C (LYS)
     120.765     111.000      -9.765       2.700      -3.617    A|147:N=CA=C (LYS)
     123.467     115.300      -8.167       2.300      -3.551    B|215:CA=CB=CG (LEU)
     117.469     110.400      -7.069       2.000      -3.535    B|89:CB=CA=C (GLU)
     101.484     111.000       9.516       2.700       3.524    B|185:N=CA=C (THR)
     121.892     113.100      -8.792       2.500      -3.517    B|88:N=CA=C (GLY)
     130.352     121.700      -8.652       2.500      -3.461    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     105.815     113.400       7.585       2.200       3.448    B|9:CA=CB=CG (ARG)
     112.952     120.100       7.148       2.100       3.404    B|215:CA=C=O (LEU)
     124.397     119.300      -5.097       1.500      -3.398    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.105     121.700      -8.405       2.500      -3.362    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     126.512     117.100      -9.412       2.800      -3.361    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     117.008     110.400      -6.608       2.000      -3.304    B|217:CB=CA=C (GLU)
     125.966     117.100      -8.866       2.800      -3.166    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.579     121.700      -7.879       2.500      -3.151    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.540     121.700      -7.840       2.500      -3.136    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     120.299     113.400      -6.899       2.200      -3.136    A|9:CA=CB=CG (ARG)
     116.034     110.200      -5.834       1.900      -3.071    B|215:CB=CA=C (LEU)
     129.367     121.700      -7.667       2.500      -3.067    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     119.273     111.000      -8.273       2.700      -3.064    B|239:N=CA=C (ASN)
     120.101     113.400      -6.701       2.200      -3.046    A|234:CA=CB=CG (LYS)
     119.182     111.000      -8.182       2.700      -3.030    A|239:N=CA=C (ASN)
     129.241     121.700      -7.541       2.500      -3.017    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     119.143     111.000      -8.143       2.700      -3.016    B|188:N=CA=C (VAL)
     119.134     111.000      -8.134       2.700      -3.013    B|186:N=CA=C (HIS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.796      90.000      86.204      20.000       4.310    B|81:CA=CB=CG=CD1 (PHE)
       7.956      90.000      82.044      20.000       4.102    A|81:CA=CB=CG=CD1 (PHE)
      10.002      90.000      79.998      20.000       4.000    B|53:CA=CB=CG=CD1 (TRP)
    -119.573     -60.000      59.573      15.000       3.972    B|184:CB=CG=CD=NE (ARG)
      10.671      90.000      79.329      20.000       3.966    A|53:CA=CB=CG=CD1 (TRP)
     121.117     180.000      58.883      15.000       3.926    B|217:N=CA=CB=CG (GLU)
     118.740      60.000     -58.740      15.000      -3.916    B|289:CA=CB=CG=CD2 (LEU)
     118.477      60.000     -58.477      15.000      -3.898    A|289:CA=CB=CG=CD2 (LEU)
      13.720      90.000      76.280      20.000       3.814    A|139:CA=CB=CG=CD1 (TYR)
      14.340      90.000      75.660      20.000       3.783    B|139:CA=CB=CG=CD1 (TYR)
    -124.046    -180.000     -55.954      15.000      -3.730    B|287:N=CA=CB=SG (CYS)
     115.338      60.000     -55.338      15.000      -3.689    A|204:CA=CB=CG1=CD1 (ILE)
    -124.959    -180.000     -55.041      15.000      -3.669    A|287:N=CA=CB=SG (CYS)
       5.270      60.000      54.730      15.000       3.649    B|215:N=CA=CB=CG (LEU)
     114.709      60.000     -54.709      15.000      -3.647    B|154:N=CA=CB=CG2 (THR)
    -114.680     -60.000      54.680      15.000       3.645    A|220:N=CA=CB=CG (MET)
     125.527     180.000      54.473      15.000       3.632    B|57:N=CA=CB=CG2 (ILE)
     125.557     180.000      54.443      15.000       3.630    B|220:CA=CB=CG=SD (MET)
    -126.106    -180.000     -53.894      15.000      -3.593    A|106:CA=CB=CG=CD (LYS)
     126.743     180.000      53.257      15.000       3.550    B|217:CA=CB=CG=CD (GLU)
    -126.885    -180.000     -53.115      15.000      -3.541    B|289:N=CA=CB=CG (LEU)
    -127.046    -180.000     -52.954      15.000      -3.530    A|289:N=CA=CB=CG (LEU)
     127.180     180.000      52.820      15.000       3.521    A|111:CA=CB=CG=CD2 (LEU)
    -112.774     -60.000      52.774      15.000       3.518    A|93:CA=CB=CG=CD2 (LEU)
     127.377     180.000      52.623      15.000       3.508    B|111:CA=CB=CG=CD2 (LEU)
    -111.744     -60.000      51.744      15.000       3.450    A|181:N=CA=CB=CG (GLU)
     111.599      60.000     -51.599      15.000      -3.440    A|234:CG=CD=CE=NZ (LYS)
    -128.432    -180.000     -51.568      15.000      -3.438    B|22:CG=CD=CE=NZ (LYS)
    -128.499    -180.000     -51.501      15.000      -3.433    B|242:N=CA=CB=CG2 (THR)
     129.066     180.000      50.934      15.000       3.396    B|104:CA=CB=CG=CD2 (LEU)
    -129.296    -180.000     -50.704      15.000      -3.380    A|60:N=CA=CB=CG (MET)
    -110.704     -60.000      50.704      15.000       3.380    A|223:N=CA=CB=CG (MET)
    -157.310     -90.000      67.310      20.000       3.365    A|186:CA=CB=CG=ND1 (HIS)
    -129.770    -180.000     -50.230      15.000      -3.349    B|60:N=CA=CB=CG (MET)
    -109.632     -60.000      49.632      15.000       3.309    A|206:CB=CG=CD=CE (LYS)
    -109.259     -60.000      49.259      15.000       3.284    B|181:N=CA=CB=CG (GLU)
     109.133      60.000     -49.133      15.000      -3.276    B|260:CA=CB=CG=SD (MET)
    -109.013     -60.000      49.013      15.000       3.268    A|184:CB=CG=CD=NE (ARG)
    -109.004     -60.000      49.004      15.000       3.267    B|206:CB=CG=CD=CE (LYS)
    -131.453    -180.000     -48.547      15.000      -3.236    A|275:CA=CB=CG=CD (ARG)
     131.795     180.000      48.205      15.000       3.214    A|122:CA=CB=CG=CD (LYS)
    -131.999    -180.000     -48.001      15.000      -3.200    A|182:CA=CB=CG=CD2 (LEU)
    -132.247    -180.000     -47.753      15.000      -3.184    B|275:CA=CB=CG=CD (ARG)
     132.494     180.000      47.506      15.000       3.167    A|16:CG=CD=CE=NZ (LYS)
    -132.563    -180.000     -47.437      15.000      -3.162    B|182:CA=CB=CG=CD2 (LEU)
    -107.403     -60.000      47.403      15.000       3.160    B|12:N=CA=CB=CG (LEU)
    -106.987     -60.000      46.987      15.000       3.132    A|230:N=CA=CB=CG (LYS)
    -133.154    -180.000     -46.846      15.000      -3.123    A|37:CB=CG=CD=NE (ARG)
    -106.453     -60.000      46.453      15.000       3.097    B|31:N=CA=CB=CG (LEU)
    -133.570    -180.000     -46.430      15.000      -3.095    A|12:N=CA=CB=CG (LEU)
     133.721     180.000      46.279      15.000       3.085    A|94:CA=CB=CG=CD (GLU)
      13.812      60.000      46.188      15.000       3.079    A|230:CB=CG=CD=CE (LYS)
    -133.888    -180.000     -46.112      15.000      -3.074    B|37:CB=CG=CD=NE (ARG)
    -106.084     -60.000      46.084      15.000       3.072    B|41:CA=CB=CG=CD2 (LEU)
    -105.904     -60.000      45.904      15.000       3.060    A|209:N=CA=CB=CG (GLU)
    -105.809     -60.000      45.809      15.000       3.054    B|181:CA=CB=CG=CD (GLU)
    -105.479     -60.000      45.479      15.000       3.032    A|41:CA=CB=CG=CD2 (LEU)
    -134.669    -180.000     -45.331      15.000      -3.022    A|186:N=CA=CB=CG (HIS)
    -105.330     -60.000      45.330      15.000       3.022    B|209:N=CA=CB=CG (GLU)
    -134.797    -180.000     -45.203      15.000      -3.014    B|260:N=CA=CB=CG (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.115       0.020       5.738    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
       2.858       3.880       1.022       0.200       5.108    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.820       3.840       1.020       0.200       5.101    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.876       3.860       0.984       0.200       4.918    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.306       3.270       0.964       0.200       4.821    A|185:C(THR)=A|186:O(HIS)
       2.530       3.440       0.910       0.200       4.548    B|222:O(PHE)=B|223:CB(MET)
       2.974       3.870       0.896       0.200       4.481    B|215:CB(LEU)=B|216:CA(PRO)
       2.637       3.520       0.883       0.200       4.413    B|184:CG=NH1 (ARG)
       2.607       3.460       0.853       0.200       4.265    B|185:O=CG2 (THR)
       2.192       3.040       0.848       0.200       4.238    A|216:O(PRO)=A|217:O(GLU)
       2.625       3.470       0.845       0.200       4.227    B|218:O(GLU)=B|219:CB(THR)
       2.432       3.270       0.838       0.200       4.192    A|90:O(PRO)=A|91:C(SER)
       2.363       3.190       0.827       0.200       4.133    A|186:O(HIS)=A|187:CD(PRO)
       2.226       3.040       0.814       0.200       4.068    B|219:O(THR)=B|222:O(PHE)
       3.051       3.840       0.789       0.200       3.947    B|89:CG(GLU)=B|90:CD(PRO)
       2.666       3.440       0.774       0.200       3.872    A|93:O(LEU)=A|94:CB(GLU)
       2.896       3.670       0.774       0.200       3.871    B|215:CB(LEU)=B|216:C(PRO)
       3.104       3.860       0.756       0.200       3.782    A|215:CD2(LEU)=A|220:CG(MET)
       2.837       3.590       0.753       0.200       3.765    B|111:CA=CD1 (LEU)
       3.131       3.880       0.749       0.200       3.745    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.822       3.570       0.748       0.200       3.739    B|18:CA(VAL)=B|19:CD(PRO)
       2.848       3.590       0.742       0.200       3.710    A|111:CA=CD1 (LEU)
       2.306       3.040       0.734       0.200       3.671    B|185:O(THR)=B|186:O(HIS)
       2.809       3.540       0.731       0.200       3.654    B|122:CB=CE (LYS)
       2.554       3.270       0.716       0.200       3.580    A|216:C(PRO)=A|217:O(GLU)
       3.151       3.860       0.709       0.200       3.547    A|201:CG(LYS)=A|220:CE(MET)
       2.224       2.920       0.696       0.200       3.481    A|186:N=O (HIS)
       2.898       3.590       0.692       0.200       3.458    A|247:CA=CD2 (LEU)
       3.152       3.820       0.668       0.200       3.340    A|215:CD2(LEU)=A|220:SD(MET)
       3.219       3.880       0.661       0.200       3.303    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.729       3.390       0.661       0.200       3.303    B|57:C=CG2 (ILE)
       2.932       3.590       0.658       0.200       3.288    B|31:CA=CD2 (LEU)
       2.613       3.270       0.657       0.200       3.284    A|217:O(GLU)=A|218:C(GLU)
       3.014       3.670       0.656       0.200       3.282    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.934       3.590       0.656       0.200       3.278    B|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.276    A|289:CA=CD1 (LEU)
       2.386       3.040       0.654       0.200       3.270    A|86:O(ASP)=A|89:O(GLU)
       3.227       3.870       0.643       0.200       3.213    B|186:CB(HIS)=B|187:CA(PRO)
       2.815       3.440       0.625       0.200       3.127    A|90:O=CG (PRO)
       2.824       3.440       0.616       0.200       3.082    A|23:O(TYR)=A|85:CB(ASN)
       2.776       3.390       0.614       0.200       3.071    A|204:C=CG2 (ILE)
       2.777       3.390       0.613       0.200       3.066    B|204:C=CG2 (ILE)
       2.983       3.590       0.607       0.200       3.037    B|12:CA=CD2 (LEU)
       2.433       3.040       0.607       0.200       3.037    A|90:O(PRO)=A|91:O(SER)
       3.235       3.840       0.605       0.200       3.025    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.669       3.270       0.601       0.200       3.005    A|86:O(ASP)=A|87:C(PRO)
       2.969       3.570       0.601       0.200       3.003    B|109:CA(LEU)=B|110:CD(PRO)
       2.220       2.820       0.600       0.200       3.002    A|217:O(GLU)=A|219:N(THR)
 

  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)
             5.53                B|178:O (GLU)        
             5.08                B|207:O (ILE)        
             4.89                A|7:O (THR)          
             4.78                A|183:CB (SER)       
             4.77                B|207:CD1 (ILE)      
             4.68                B|207:CG1 (ILE)      
             4.48                A|183:OG (SER)       
             4.48                A|156:N (ASP)        
             4.42                B|156:N (ASP)        
             4.32                B|178:CB (GLU)       
             4.19                B|207:C (ILE)        
             3.99                A|183:CA (SER)       
             3.63                B|178:C (GLU)        
             3.46                B|207:CA (ILE)       
             3.43                A|7:C (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
            97.86                A|35:CG (GLN)        
            97.86                B|35:CG (GLN)        
            94.69                A|154:CG2 (THR)      
            94.69                B|154:CG2 (THR)      
            89.96                B|35:OE1 (GLN)       
            89.96                A|35:OE1 (GLN)       
            89.83                A|234:CG (LYS)       
            89.83                B|234:CG (LYS)       
            89.08                A|177:NE2 (GLN)      
            89.08                B|177:NE2 (GLN)      
            87.90                A|104:CD1 (LEU)      
            87.90                B|104:CD1 (LEU)      
            87.61                B|177:OE1 (GLN)      
            87.61                A|177:OE1 (GLN)      
            86.29                B|104:CD2 (LEU)      
            86.29                A|104:CD2 (LEU)      
            86.20                B|22:CG (LYS)        
            86.20                A|22:CG (LYS)        
            85.98                A|260:CG (MET)       
            85.98                B|260:CG (MET)       
            85.54                A|154:OG1 (THR)      
            85.54                B|154:OG1 (THR)      
            83.97                A|234:CD (LYS)       
            83.97                B|234:CD (LYS)       
            83.57                B|26:OE2 (GLU)       
            83.57                A|26:OE2 (GLU)       
            78.24                A|260:CE (MET)       
            78.24                B|260:CE (MET)       
            78.07                B|26:OE1 (GLU)       
            78.07                A|26:OE1 (GLU)       
            74.88                B|181:OE1 (GLU)      
            74.88                A|181:OE1 (GLU)      
            73.53                A|22:CE (LYS)        
            73.53                B|22:CE (LYS)        
            71.15                B|178:OE2 (GLU)      
            70.85                B|35:NE2 (GLN)       
            70.85                A|35:NE2 (GLN)       
            67.92                B|178:CD (GLU)       
            62.60                B|178:OE1 (GLU)      
            61.10                B|234:CE (LYS)       
            61.10                A|234:CE (LYS)       
            60.45                A|183:O (SER)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.960
        16.5     A|186:O(HIS)        
        15.8     A|186:C(HIS)        
        13.2     A|187:CD(PRO)       
        13.0     A|217:O(GLU)        
        11.9     A|187:N(PRO)        
        10.9     A|186:CA(HIS)       
        10.6     A|90:O(PRO)         
        10.5     B|222:O(PHE)        
        10.3     A|89:CG(GLU)        
        10.1     B|215:CB(LEU)       
        10.0     A|90:CG(PRO)        
         9.8     A|185:C(THR)        
         9.7     A|86:N(ASP)         
         9.5     A|187:CA(PRO)       
         9.0     A|186:N(HIS)        
         9.0     A|215:CD2(LEU)      
         8.7     A|247:CD2(LEU)      
         8.3     A|86:CA(ASP)        
         7.9     B|215:CA(LEU)       
         7.8     B|185:O(THR)        
         7.7     B|90:CD(PRO)        
         7.6     B|155:C(TRP)        
         7.5     A|90:C(PRO)         
         7.4     B|187:CA(PRO)       
         7.0     A|87:CB(PRO)        
         7.0     A|216:O(PRO)        
         6.9     A|91:C(SER)         
         6.9     B|243:CG1(VAL)      
         6.7     A|85:C(ASN)         
         6.5     B|218:O(GLU)        
         6.5     B|216:CA(PRO)       
         6.5     B|186:CA(HIS)       
         6.5     B|86:CA(ASP)        
         6.4     B|218:N(GLU)        
         6.4     A|187:C(PRO)        
         6.3     A|91:O(SER)         
         6.3     A|86:O(ASP)         
         6.2     A|93:O(LEU)         
         6.2     A|216:C(PRO)        
         6.1     A|109:CA(LEU)       
         6.1     B|184:CG(ARG)       
         6.1     B|223:CB(MET)       
         6.1     B|122:N(LYS)        
         6.0     A|87:C(PRO)         
         5.9     B|9:CA(ARG)         
         5.9     A|9:CA(ARG)         
         5.7     B|10:C(PRO)         
         5.6     B|186:C(HIS)        
         5.6     B|219:O(THR)        
         5.6     A|58:CD2(LEU)       
         5.5     A|90:CD(PRO)        
         5.5     B|247:CD1(LEU)      
         5.5     A|204:C(ILE)        
         5.5     A|185:O(THR)        
         5.4     B|204:C(ILE)        
         5.3     B|219:CB(THR)       
         5.3     B|222:C(PHE)        
         5.3     A|218:C(GLU)        
         5.3     B|122:CA(LYS)       
         5.2     A|87:CA(PRO)        
         5.2     B|86:C(ASP)         
         5.2     B|104:CD1(LEU)      
         5.2     A|10:C(PRO)         
         5.2     A|10:CA(PRO)        
         5.1     B|215:C(LEU)        
         5.1     A|94:CB(GLU)        
         5.1     B|89:CA(GLU)        
         5.1     B|122:CB(LYS)       
         5.0     A|188:N(VAL)        
         5.0     B|86:N(ASP)         
         4.9     B|186:O(HIS)        
         4.9     B|218:CA(GLU)       
         4.9     B|10:CA(PRO)        
         4.9     B|218:C(GLU)        
         4.8     B|90:CA(PRO)        
         4.8     A|90:CA(PRO)        
         4.8     A|219:N(THR)        
         4.8     B|90:C(PRO)         
         4.7     B|185:CG2(THR)      
         4.7     B|109:CA(LEU)       
         4.7     B|187:N(PRO)        
         4.7     B|185:C(THR)        
         4.6     B|184:NH1(ARG)      
         4.6     B|12:CA(LEU)        
         4.6     B|57:CG2(ILE)       
         4.6     B|155:CA(TRP)       
         4.6     A|89:O(GLU)         
         4.5     A|11:CA(PRO)        
         4.4     A|84:C(VAL)         
         4.4     B|18:CA(VAL)        
         4.4     A|104:CD2(LEU)      
         4.4     A|205:CA(GLN)       
         4.4     B|87:CA(PRO)        
         4.4     B|9:O(ARG)          
         4.4     A|220:SD(MET)       
         4.4     A|247:CA(LEU)       
         4.3     A|215:CA(LEU)       
         4.3     A|187:CB(PRO)       
         4.3     B|216:C(PRO)        
         4.3     B|85:CA(ASN)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
