 
 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      2823.69       0.598
     ANGL bond angles (degs)        6406       2.000        1.33       0.832      8863.51       1.384
     TORS split-harmonic tors       1049       0.000       23.28       1.488         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.28                  3194.06       3.045
     TRIG.onal planes (angs)         110       2.000      0.0100       0.502        55.41       0.504
     PLAN general plane (angs)       666       5.000      0.0175       0.875      2547.35       3.825
     BCORrelations (angs*2)         4718      20.000       1.557       0.266      6657.22       1.411
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5187       4.000                             34667.13
     CHIRAL (gelly semiharmon)       584       5.000                                25.63
     SIM similarity restraint for NCS and/or TARGET                               6671.80
     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                           3.38 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         7 bond angles.  Worst is     6.8 sigs    92.75 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.8 sigs     0.12 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     2.85 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0107         1.331  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.693       1.506      -0.187       0.039      -4.793    A|187:CB=CG (PRO)
       1.704       1.495      -0.209       0.050      -4.184    B|187:CB=CG (PRO)
       1.423       1.336      -0.087       0.023      -3.776    A|185:C(THR)=A|186:N(HIS)
       1.585       1.524      -0.061       0.020      -3.058    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      92.749     111.000      18.251       2.700       6.760    A|186:N=CA=C (HIS)
      93.878     111.000      17.122       2.700       6.341    B|218:N=CA=C (GLU)
      94.971     111.000      16.029       2.700       5.937    A|86:N=CA=C (ASP)
     134.899     121.700     -13.199       2.500      -5.280    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.255     111.000      13.745       2.700       5.091    B|222:N=CA=C (PHE)
     134.420     121.700     -12.720       2.500      -5.088    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.249     117.100     -14.149       2.800      -5.053    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     134.193     121.700     -12.493       2.500      -4.997    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     138.830     127.000     -11.830       2.400      -4.929    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     124.124     111.000     -13.124       2.700      -4.861    B|122:N=CA=C (LYS)
     133.325     121.700     -11.625       2.500      -4.650    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.077     111.000     -12.077       2.700      -4.473    B|86:N=CA=C (ASP)
     112.663     121.100       8.437       1.900       4.441    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.558     110.500     -13.058       3.000      -4.353    B|104:CD1=CG=CD2 (LEU)
     100.986     112.100      11.114       2.600       4.275    A|90:N=CA=C (PRO)
     118.255     110.600      -7.655       1.800      -4.253    A|9:N=CA=CB (ARG)
      99.529     111.000      11.471       2.700       4.248    B|155:N=CA=C (TRP)
     132.187     121.700     -10.487       2.500      -4.195    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     104.373     113.400       9.027       2.200       4.103    B|9:CA=CB=CG (ARG)
     122.760     112.100     -10.660       2.600      -4.100    A|87:N=CA=C (PRO)
     118.590     110.400      -8.190       2.000      -4.095    B|89:CB=CA=C (GLU)
     101.527     112.100      10.573       2.600       4.066    A|216:N=CA=C (PRO)
     131.521     121.700      -9.821       2.500      -3.928    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     128.061     117.100     -10.961       2.800      -3.915    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     125.103     119.300      -5.803       1.500      -3.869    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     117.543     110.600      -6.943       1.800      -3.857    B|89:N=CA=CB (GLU)
     131.123     121.700      -9.423       2.500      -3.769    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     112.345     120.600       8.255       2.200       3.752    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     131.025     121.700      -9.325       2.500      -3.730    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.005     121.700      -9.305       2.500      -3.722    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.971     121.700      -9.271       2.500      -3.708    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     120.965     111.000      -9.965       2.700      -3.691    B|147:N=CA=C (LYS)
     120.886     111.000      -9.886       2.700      -3.661    A|147:N=CA=C (LYS)
      99.474     103.800       4.326       1.200       3.605    A|187:CG=CD=N (PRO)
     123.510     115.300      -8.210       2.300      -3.569    B|215:CA=CB=CG (LEU)
     121.818     113.100      -8.718       2.500      -3.487    B|88:N=CA=C (GLY)
     130.402     121.700      -8.702       2.500      -3.481    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     101.608     111.000       9.392       2.700       3.478    B|185:N=CA=C (THR)
     117.294     110.400      -6.894       2.000      -3.447    B|217:CB=CA=C (GLU)
     126.515     117.100      -9.415       2.800      -3.362    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     129.936     121.700      -8.236       2.500      -3.294    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     129.787     121.700      -8.087       2.500      -3.235    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     113.439     120.100       6.661       2.100       3.172    B|215:CA=C=O (LEU)
     129.521     121.700      -7.821       2.500      -3.128    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.197     113.400      -6.797       2.200      -3.090    A|9:CA=CB=CG (ARG)
     129.395     121.700      -7.695       2.500      -3.078    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     129.379     121.700      -7.679       2.500      -3.072    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     105.078     110.600       5.522       1.800       3.068    B|205:N=CA=CB (GLN)
     129.335     121.700      -7.635       2.500      -3.054    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     116.000     110.200      -5.800       1.900      -3.053    B|215:CB=CA=C (LEU)
     119.221     111.000      -8.221       2.700      -3.045    B|239:N=CA=C (ASN)
     120.088     113.400      -6.688       2.200      -3.040    A|234:CA=CB=CG (LYS)
     129.282     121.700      -7.582       2.500      -3.033    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     119.176     111.000      -8.176       2.700      -3.028    A|239:N=CA=C (ASN)
     119.152     111.000      -8.152       2.700      -3.019    B|188:N=CA=C (VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.997      90.000      86.003      20.000       4.300    B|81:CA=CB=CG=CD1 (PHE)
       7.809      90.000      82.191      20.000       4.110    A|81:CA=CB=CG=CD1 (PHE)
       9.991      90.000      80.009      20.000       4.000    B|53:CA=CB=CG=CD1 (TRP)
    -119.625     -60.000      59.625      15.000       3.975    B|184:CB=CG=CD=NE (ARG)
      10.665      90.000      79.335      20.000       3.967    A|53:CA=CB=CG=CD1 (TRP)
     120.835     180.000      59.165      15.000       3.944    B|217:N=CA=CB=CG (GLU)
     118.979      60.000     -58.979      15.000      -3.932    B|289:CA=CB=CG=CD2 (LEU)
     118.951      60.000     -58.951      15.000      -3.930    A|289:CA=CB=CG=CD2 (LEU)
      13.738      90.000      76.262      20.000       3.813    A|139:CA=CB=CG=CD1 (TYR)
      14.356      90.000      75.644      20.000       3.782    B|139:CA=CB=CG=CD1 (TYR)
    -124.175    -180.000     -55.825      15.000      -3.722    B|287:N=CA=CB=SG (CYS)
       4.444      60.000      55.556      15.000       3.704    B|215:N=CA=CB=CG (LEU)
     115.197      60.000     -55.197      15.000      -3.680    B|154:N=CA=CB=CG2 (THR)
     124.987     180.000      55.013      15.000       3.668    B|57:N=CA=CB=CG2 (ILE)
    -124.989    -180.000     -55.011      15.000      -3.667    A|287:N=CA=CB=SG (CYS)
    -114.758     -60.000      54.758      15.000       3.651    A|220:N=CA=CB=CG (MET)
     114.569      60.000     -54.569      15.000      -3.638    A|204:CA=CB=CG1=CD1 (ILE)
     125.529     180.000      54.471      15.000       3.631    B|220:CA=CB=CG=SD (MET)
    -126.063    -180.000     -53.937      15.000      -3.596    A|106:CA=CB=CG=CD (LYS)
     126.588     180.000      53.412      15.000       3.561    B|217:CA=CB=CG=CD (GLU)
     127.058     180.000      52.942      15.000       3.529    A|111:CA=CB=CG=CD2 (LEU)
    -127.067    -180.000     -52.933      15.000      -3.529    A|289:N=CA=CB=CG (LEU)
    -127.116    -180.000     -52.884      15.000      -3.526    B|289:N=CA=CB=CG (LEU)
    -112.828     -60.000      52.828      15.000       3.522    A|93:CA=CB=CG=CD2 (LEU)
     127.236     180.000      52.764      15.000       3.518    B|111:CA=CB=CG=CD2 (LEU)
    -112.365     -60.000      52.365      15.000       3.491    A|181:N=CA=CB=CG (GLU)
    -111.794     -60.000      51.794      15.000       3.453    A|223:N=CA=CB=CG (MET)
    -128.665    -180.000     -51.335      15.000      -3.422    B|242:N=CA=CB=CG2 (THR)
     110.867      60.000     -50.867      15.000      -3.391    A|234:CG=CD=CE=NZ (LYS)
    -129.271    -180.000     -50.729      15.000      -3.382    B|22:CG=CD=CE=NZ (LYS)
     129.537     180.000      50.463      15.000       3.364    B|104:CA=CB=CG=CD2 (LEU)
    -129.546    -180.000     -50.454      15.000      -3.364    A|60:N=CA=CB=CG (MET)
    -156.818     -90.000      66.818      20.000       3.341    A|186:CA=CB=CG=ND1 (HIS)
     110.065      60.000     -50.065      15.000      -3.338    B|260:CA=CB=CG=SD (MET)
    -129.980    -180.000     -50.020      15.000      -3.335    B|60:N=CA=CB=CG (MET)
    -109.533     -60.000      49.533      15.000       3.302    A|206:CB=CG=CD=CE (LYS)
    -109.276     -60.000      49.276      15.000       3.285    A|184:CB=CG=CD=NE (ARG)
    -109.070     -60.000      49.070      15.000       3.271    B|181:N=CA=CB=CG (GLU)
    -108.821     -60.000      48.821      15.000       3.255    B|206:CB=CG=CD=CE (LYS)
    -131.577    -180.000     -48.423      15.000      -3.228    A|275:CA=CB=CG=CD (ARG)
    -131.716    -180.000     -48.284      15.000      -3.219    A|182:CA=CB=CG=CD2 (LEU)
    -107.830     -60.000      47.830      15.000       3.189    B|12:N=CA=CB=CG (LEU)
     132.244     180.000      47.756      15.000       3.184    A|122:CA=CB=CG=CD (LYS)
    -132.353    -180.000     -47.647      15.000      -3.176    B|275:CA=CB=CG=CD (ARG)
    -132.354    -180.000     -47.646      15.000      -3.176    B|182:CA=CB=CG=CD2 (LEU)
     132.981     180.000      47.019      15.000       3.135    A|16:CG=CD=CE=NZ (LYS)
    -133.132    -180.000     -46.868      15.000      -3.125    A|37:CB=CG=CD=NE (ARG)
      13.245      60.000      46.755      15.000       3.117    A|230:CB=CG=CD=CE (LYS)
    -106.674     -60.000      46.674      15.000       3.112    B|31:N=CA=CB=CG (LEU)
    -106.596     -60.000      46.596      15.000       3.106    A|230:N=CA=CB=CG (LYS)
     133.530     180.000      46.470      15.000       3.098    A|94:CA=CB=CG=CD (GLU)
    -133.768    -180.000     -46.232      15.000      -3.082    A|12:N=CA=CB=CG (LEU)
    -133.866    -180.000     -46.134      15.000      -3.076    B|37:CB=CG=CD=NE (ARG)
    -106.104     -60.000      46.104      15.000       3.074    B|41:CA=CB=CG=CD2 (LEU)
    -105.894     -60.000      45.894      15.000       3.060    B|181:CA=CB=CG=CD (GLU)
    -105.879     -60.000      45.879      15.000       3.059    A|209:N=CA=CB=CG (GLU)
    -105.619     -60.000      45.619      15.000       3.041    A|41:CA=CB=CG=CD2 (LEU)
    -134.418    -180.000     -45.582      15.000      -3.039    B|9:N=CA=CB=CG (ARG)
    -105.415     -60.000      45.415      15.000       3.028    B|209:N=CA=CB=CG (GLU)
     134.745     180.000      45.255      15.000       3.017    B|94:CA=CB=CG=CD (GLU)
    -134.980    -180.000     -45.020      15.000      -3.001    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
       0.116       0.020       5.795    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
       2.852       3.880       1.028       0.200       5.138    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.852       3.840       0.988       0.200       4.942    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.885       3.860       0.975       0.200       4.877    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.312       3.270       0.958       0.200       4.791    A|185:C(THR)=A|186:O(HIS)
       2.526       3.440       0.914       0.200       4.572    B|222:O(PHE)=B|223:CB(MET)
       2.969       3.870       0.901       0.200       4.506    B|215:CB(LEU)=B|216:CA(PRO)
       2.638       3.520       0.882       0.200       4.409    B|184:CG=NH1 (ARG)
       2.600       3.460       0.860       0.200       4.300    B|185:O=CG2 (THR)
       2.616       3.470       0.854       0.200       4.272    B|218:O(GLU)=B|219:CB(THR)
       2.198       3.040       0.842       0.200       4.212    A|216:O(PRO)=A|217:O(GLU)
       2.432       3.270       0.838       0.200       4.192    A|90:O(PRO)=A|91:C(SER)
       2.216       3.040       0.824       0.200       4.119    B|219:O(THR)=B|222:O(PHE)
       2.370       3.190       0.820       0.200       4.102    A|186:O(HIS)=A|187:CD(PRO)
       3.035       3.840       0.805       0.200       4.024    B|89:CG(GLU)=B|90:CD(PRO)
       2.893       3.670       0.777       0.200       3.887    B|215:CB(LEU)=B|216:C(PRO)
       2.665       3.440       0.775       0.200       3.873    A|93:O(LEU)=A|94:CB(GLU)
       3.118       3.880       0.762       0.200       3.812    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.819       3.570       0.751       0.200       3.754    B|18:CA(VAL)=B|19:CD(PRO)
       2.840       3.590       0.750       0.200       3.752    B|111:CA=CD1 (LEU)
       3.112       3.860       0.748       0.200       3.741    A|215:CD2(LEU)=A|220:CG(MET)
       2.299       3.040       0.741       0.200       3.707    B|185:O(THR)=B|186:O(HIS)
       2.851       3.590       0.739       0.200       3.696    A|111:CA=CD1 (LEU)
       2.807       3.540       0.733       0.200       3.666    B|122:CB=CE (LYS)
       3.137       3.860       0.723       0.200       3.614    A|201:CG(LYS)=A|220:CE(MET)
       2.561       3.270       0.709       0.200       3.546    A|216:C(PRO)=A|217:O(GLU)
       2.217       2.920       0.703       0.200       3.514    A|186:N=O (HIS)
       2.904       3.590       0.686       0.200       3.430    A|247:CA=CD2 (LEU)
       2.761       3.440       0.679       0.200       3.396    A|90:O=CG (PRO)
       2.993       3.670       0.677       0.200       3.383    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.366       3.040       0.674       0.200       3.368    A|86:O(ASP)=A|89:O(GLU)
       3.211       3.880       0.669       0.200       3.344    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.730       3.390       0.660       0.200       3.301    B|57:C=CG2 (ILE)
       2.611       3.270       0.659       0.200       3.296    A|217:O(GLU)=A|218:C(GLU)
       2.932       3.590       0.658       0.200       3.288    B|289:CA=CD1 (LEU)
       3.162       3.820       0.658       0.200       3.288    A|215:CD2(LEU)=A|220:SD(MET)
       2.935       3.590       0.655       0.200       3.273    A|289:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.260    B|31:CA=CD2 (LEU)
       3.230       3.870       0.640       0.200       3.201    B|186:CB(HIS)=B|187:CA(PRO)
       2.814       3.440       0.626       0.200       3.129    A|23:O(TYR)=A|85:CB(ASN)
       2.418       3.040       0.622       0.200       3.109    A|90:O(PRO)=A|91:O(SER)
       3.223       3.840       0.617       0.200       3.087    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.980       3.590       0.610       0.200       3.048    B|12:CA=CD2 (LEU)
       2.782       3.390       0.608       0.200       3.041    A|204:C=CG2 (ILE)
       2.784       3.390       0.606       0.200       3.030    B|204:C=CG2 (ILE)
       2.218       2.820       0.602       0.200       3.009    A|217:O(GLU)=A|219:N(THR)
       2.669       3.270       0.601       0.200       3.004    A|86:O(ASP)=A|87:C(PRO)
       2.970       3.570       0.600       0.200       3.002    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)
             5.57                B|178:O (GLU)        
             5.18                B|207:O (ILE)        
             4.84                A|7:O (THR)          
             4.77                A|183:CB (SER)       
             4.75                B|207:CD1 (ILE)      
             4.59                B|207:CG1 (ILE)      
             4.52                A|183:OG (SER)       
             4.49                A|156:N (ASP)        
             4.42                B|156:N (ASP)        
             4.42                B|207:C (ILE)        
             4.32                B|178:CB (GLU)       
             3.97                A|183:CA (SER)       
             3.61                B|178:C (GLU)        
             3.55                B|207:CA (ILE)       
             3.41                A|7:C (THR)          
             3.16                B|283:NZ (LYS)       
             3.16                A|283:NZ (LYS)       
 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
            97.88                B|35:CG (GLN)        
            97.88                A|35:CG (GLN)        
            94.67                A|154:CG2 (THR)      
            94.67                B|154:CG2 (THR)      
            90.16                B|234:CG (LYS)       
            90.16                A|234:CG (LYS)       
            89.96                B|35:OE1 (GLN)       
            89.96                A|35:OE1 (GLN)       
            89.14                A|177:NE2 (GLN)      
            89.14                B|177:NE2 (GLN)      
            87.86                A|104:CD1 (LEU)      
            87.86                B|104:CD1 (LEU)      
            87.76                A|177:OE1 (GLN)      
            87.76                B|177:OE1 (GLN)      
            86.35                B|22:CG (LYS)        
            86.35                A|22:CG (LYS)        
            86.28                A|104:CD2 (LEU)      
            86.28                B|104:CD2 (LEU)      
            86.00                A|260:CG (MET)       
            86.00                B|260:CG (MET)       
            85.53                A|154:OG1 (THR)      
            85.53                B|154:OG1 (THR)      
            83.79                B|234:CD (LYS)       
            83.79                A|234:CD (LYS)       
            83.58                B|26:OE2 (GLU)       
            83.58                A|26:OE2 (GLU)       
            78.18                A|260:CE (MET)       
            78.18                B|260:CE (MET)       
            78.13                B|26:OE1 (GLU)       
            78.13                A|26:OE1 (GLU)       
            76.06                A|181:OE1 (GLU)      
            76.06                B|181:OE1 (GLU)      
            74.75                A|22:CE (LYS)        
            74.75                B|22:CE (LYS)        
            71.25                B|178:OE2 (GLU)      
            70.80                B|35:NE2 (GLN)       
            70.80                A|35:NE2 (GLN)       
            68.11                B|178:CD (GLU)       
            62.70                B|178:OE1 (GLU)      
            61.25                A|234:CE (LYS)       
            61.25                B|234:CE (LYS)       
            60.90                A|183:O (SER)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.947
        16.5     A|186:O(HIS)        
        15.9     A|186:C(HIS)        
        13.3     A|187:CD(PRO)       
        12.9     A|217:O(GLU)        
        12.0     A|187:N(PRO)        
        11.2     A|90:O(PRO)         
        11.2     A|186:CA(HIS)       
        10.7     B|222:O(PHE)        
        10.3     A|90:CG(PRO)        
        10.1     B|215:CB(LEU)       
        10.0     A|89:CG(GLU)        
         9.8     A|185:C(THR)        
         9.7     A|86:N(ASP)         
         9.6     A|187:CA(PRO)       
         9.2     A|186:N(HIS)        
         9.0     A|215:CD2(LEU)      
         8.6     A|247:CD2(LEU)      
         8.5     B|90:CD(PRO)        
         8.4     A|86:CA(ASP)        
         8.0     B|185:O(THR)        
         7.8     B|155:C(TRP)        
         7.7     A|90:C(PRO)         
         7.7     B|215:CA(LEU)       
         7.4     B|187:CA(PRO)       
         7.2     A|87:CB(PRO)        
         7.0     A|216:O(PRO)        
         7.0     B|243:CG1(VAL)      
         6.9     A|91:C(SER)         
         6.8     A|85:C(ASN)         
         6.7     B|186:CA(HIS)       
         6.7     B|218:O(GLU)        
         6.6     A|187:C(PRO)        
         6.6     B|216:CA(PRO)       
         6.5     B|86:CA(ASP)        
         6.5     A|86:O(ASP)         
         6.5     B|218:N(GLU)        
         6.3     A|91:O(SER)         
         6.3     B|9:CA(ARG)         
         6.2     B|122:N(LYS)        
         6.2     A|93:O(LEU)         
         6.2     A|216:C(PRO)        
         6.1     B|223:CB(MET)       
         6.1     A|109:CA(LEU)       
         6.1     B|184:CG(ARG)       
         5.9     A|87:C(PRO)         
         5.9     A|90:CD(PRO)        
         5.8     B|10:C(PRO)         
         5.8     A|9:CA(ARG)         
         5.7     A|204:C(ILE)        
         5.7     B|219:O(THR)        
         5.6     A|58:CD2(LEU)       
         5.6     B|204:C(ILE)        
         5.5     B|247:CD1(LEU)      
         5.5     B|186:C(HIS)        
         5.4     B|219:CB(THR)       
         5.4     B|122:CA(LYS)       
         5.4     A|87:CA(PRO)        
         5.4     B|222:C(PHE)        
         5.3     A|218:C(GLU)        
         5.3     B|89:CA(GLU)        
         5.3     A|185:O(THR)        
         5.3     A|10:CA(PRO)        
         5.2     A|10:C(PRO)         
         5.2     B|104:CD1(LEU)      
         5.2     B|215:C(LEU)        
         5.2     B|86:C(ASP)         
         5.1     B|122:CB(LYS)       
         5.1     A|94:CB(GLU)        
         5.1     B|10:CA(PRO)        
         5.0     A|90:CA(PRO)        
         5.0     A|188:N(VAL)        
         5.0     B|90:CA(PRO)        
         4.9     B|218:C(GLU)        
         4.9     B|218:CA(GLU)       
         4.9     B|186:O(HIS)        
         4.8     B|86:N(ASP)         
         4.8     B|185:CG2(THR)      
         4.8     A|219:N(THR)        
         4.8     A|89:O(GLU)         
         4.7     B|185:C(THR)        
         4.7     B|109:CA(LEU)       
         4.7     B|155:CA(TRP)       
         4.7     B|57:CG2(ILE)       
         4.6     A|205:CA(GLN)       
         4.6     B|184:NH1(ARG)      
         4.6     A|10:CD(PRO)        
         4.5     B|187:N(PRO)        
         4.5     A|104:CD2(LEU)      
         4.5     A|84:C(VAL)         
         4.5     B|87:CA(PRO)        
         4.5     A|57:CG2(ILE)       
         4.5     B|18:CA(VAL)        
         4.5     B|12:CA(LEU)        
         4.4     B|93:O(LEU)         
         4.4     A|215:CA(LEU)       
         4.4     A|220:SD(MET)       
         4.4     A|204:O(ILE)        
         4.4     B|9:O(ARG)          
         4.3     B|93:C(LEU)         
         4.3     B|90:C(PRO)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
