 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0109       0.555      2911.28       0.617
     ANGL bond angles (degs)        6406       2.000        1.33       0.829      8807.24       1.375
     TORS split-harmonic tors       1049       0.000       23.24       1.485         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.24                  3185.19       3.036
     TRIG.onal planes (angs)         110       2.000      0.0106       0.531        62.13       0.565
     PLAN general plane (angs)       666       5.000      0.0172       0.862      2475.69       3.717
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6767.96       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5165       4.000                             34281.10
     CHIRAL (gelly semiharmon)       584       5.000                                30.14
     SIM similarity restraint for NCS and/or TARGET                               6626.39
     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                           3.30 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.9 sigs     1.73 Angs A|187:CB=CG (PRO)
 WARNING:         6 bond angles.  Worst is     6.5 sigs    93.37 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:         3 idealD contacts. Worst     5.2 sigs     2.80 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0109         1.327  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.734       1.506      -0.228       0.039      -5.854    A|187:CB=CG (PRO)
       1.417       1.336      -0.081       0.023      -3.529    A|185:C(THR)=A|186:N(HIS)
       1.669       1.495      -0.174       0.050      -3.473    B|187:CB=CG (PRO)
       1.646       1.495      -0.151       0.050      -3.028    B|90:CB=CG (PRO)
       1.395       1.338      -0.057       0.019      -3.026    B|186:C(HIS)=B|187:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.373     111.000      17.627       2.700       6.529    A|186:N=CA=C (HIS)
      94.166     111.000      16.834       2.700       6.235    B|218:N=CA=C (GLU)
      94.782     111.000      16.218       2.700       6.007    A|86:N=CA=C (ASP)
     139.608     127.000     -12.608       2.400      -5.253    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.879     111.000      14.121       2.700       5.230    B|222:N=CA=C (PHE)
     134.526     121.700     -12.826       2.500      -5.130    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.169     121.700     -12.469       2.500      -4.988    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.813     121.700     -12.113       2.500      -4.845    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.486     117.100     -13.386       2.800      -4.781    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.641     111.000     -12.641       2.700      -4.682    B|122:N=CA=C (LYS)
     133.066     121.700     -11.366       2.500      -4.546    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.778     112.100     -11.678       2.600      -4.491    A|87:N=CA=C (PRO)
     122.986     111.000     -11.986       2.700      -4.439    B|86:N=CA=C (ASP)
     112.824     121.100       8.276       1.900       4.356    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     100.954     112.100      11.146       2.600       4.287    A|216:N=CA=C (PRO)
     111.203     120.600       9.397       2.200       4.271    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     101.065     112.100      11.035       2.600       4.244    A|90:N=CA=C (PRO)
     123.200     110.500     -12.700       3.000      -4.233    B|104:CD1=CG=CD2 (LEU)
     118.110     110.600      -7.510       1.800      -4.172    A|9:N=CA=CB (ARG)
      99.876     111.000      11.124       2.700       4.120    B|155:N=CA=C (TRP)
     117.763     110.600      -7.163       1.800      -3.979    B|89:N=CA=CB (GLU)
     127.998     117.100     -10.898       2.800      -3.892    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.167     121.700      -9.467       2.500      -3.787    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.030     121.700      -9.330       2.500      -3.732    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.972     121.700      -9.272       2.500      -3.709    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     130.879     121.700      -9.179       2.500      -3.671    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     130.804     121.700      -9.104       2.500      -3.642    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     120.724     111.000      -9.724       2.700      -3.602    B|147:N=CA=C (LYS)
     120.686     111.000      -9.686       2.700      -3.587    A|147:N=CA=C (LYS)
     112.657     120.100       7.443       2.100       3.544    B|215:CA=C=O (LEU)
     121.896     113.100      -8.796       2.500      -3.518    B|88:N=CA=C (GLY)
     101.582     111.000       9.418       2.700       3.488    B|185:N=CA=C (THR)
     123.315     115.300      -8.015       2.300      -3.485    B|215:CA=CB=CG (LEU)
     130.363     121.700      -8.663       2.500      -3.465    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     130.238     121.700      -8.538       2.500      -3.415    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.228     121.700      -8.528       2.500      -3.411    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     126.401     117.100      -9.301       2.800      -3.322    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     126.261     117.100      -9.161       2.800      -3.272    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.511     113.400      -7.111       2.200      -3.232    A|9:CA=CB=CG (ARG)
     119.643     111.000      -8.643       2.700      -3.201    B|186:N=CA=C (HIS)
     116.751     110.400      -6.351       2.000      -3.176    B|217:CB=CA=C (GLU)
     129.574     121.700      -7.874       2.500      -3.150    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
      99.187     102.600       3.413       1.100       3.103    A|187:N=CA=CB (PRO)
     119.355     111.000      -8.355       2.700      -3.094    B|239:N=CA=C (ASN)
     119.215     111.000      -8.215       2.700      -3.043    A|239:N=CA=C (ASN)
     129.304     121.700      -7.604       2.500      -3.042    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     120.084     113.400      -6.684       2.200      -3.038    A|234:CA=CB=CG (LYS)
     116.440     110.400      -6.040       2.000      -3.020    B|89:CB=CA=C (GLU)
     129.219     121.700      -7.519       2.500      -3.008    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.111     111.000      -5.111       1.700      -3.006    B|104:CB=CG=CD1 (LEU)
     119.116     111.000      -8.116       2.700      -3.006    B|188:N=CA=C (VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.471      90.000      86.529      20.000       4.326    B|81:CA=CB=CG=CD1 (PHE)
       8.245      90.000      81.755      20.000       4.088    A|81:CA=CB=CG=CD1 (PHE)
      10.009      90.000      79.991      20.000       4.000    B|53:CA=CB=CG=CD1 (TRP)
    -119.528     -60.000      59.528      15.000       3.969    B|184:CB=CG=CD=NE (ARG)
      10.667      90.000      79.333      20.000       3.967    A|53:CA=CB=CG=CD1 (TRP)
     121.528     180.000      58.472      15.000       3.898    B|217:N=CA=CB=CG (GLU)
     118.213      60.000     -58.213      15.000      -3.881    B|289:CA=CB=CG=CD2 (LEU)
     117.643      60.000     -57.643      15.000      -3.843    A|289:CA=CB=CG=CD2 (LEU)
      13.713      90.000      76.287      20.000       3.814    A|139:CA=CB=CG=CD1 (TYR)
     116.861      60.000     -56.861      15.000      -3.791    A|204:CA=CB=CG1=CD1 (ILE)
      14.236      90.000      75.764      20.000       3.788    B|139:CA=CB=CG=CD1 (TYR)
    -123.788    -180.000     -56.212      15.000      -3.747    B|287:N=CA=CB=SG (CYS)
    -124.857    -180.000     -55.143      15.000      -3.676    A|287:N=CA=CB=SG (CYS)
    -114.749     -60.000      54.749      15.000       3.650    A|220:N=CA=CB=CG (MET)
     125.801     180.000      54.199      15.000       3.613    B|220:CA=CB=CG=SD (MET)
       5.899      60.000      54.101      15.000       3.607    B|215:N=CA=CB=CG (LEU)
     113.945      60.000     -53.945      15.000      -3.596    B|154:N=CA=CB=CG2 (THR)
    -126.182    -180.000     -53.818      15.000      -3.588    A|106:CA=CB=CG=CD (LYS)
     126.380     180.000      53.620      15.000       3.575    B|57:N=CA=CB=CG2 (ILE)
    -126.579    -180.000     -53.421      15.000      -3.561    B|289:N=CA=CB=CG (LEU)
    -126.945    -180.000     -53.055      15.000      -3.537    A|289:N=CA=CB=CG (LEU)
     127.090     180.000      52.910      15.000       3.527    B|217:CA=CB=CG=CD (GLU)
    -127.138    -180.000     -52.862      15.000      -3.524    B|22:CG=CD=CE=NZ (LYS)
     112.826      60.000     -52.826      15.000      -3.522    A|234:CG=CD=CE=NZ (LYS)
    -112.796     -60.000      52.796      15.000       3.520    A|93:CA=CB=CG=CD2 (LEU)
     127.333     180.000      52.667      15.000       3.511    A|111:CA=CB=CG=CD2 (LEU)
     127.585     180.000      52.415      15.000       3.494    B|111:CA=CB=CG=CD2 (LEU)
    -128.208    -180.000     -51.792      15.000      -3.453    B|242:N=CA=CB=CG2 (THR)
     128.264     180.000      51.736      15.000       3.449    B|104:CA=CB=CG=CD2 (LEU)
    -128.880    -180.000     -51.120      15.000      -3.408    A|60:N=CA=CB=CG (MET)
    -157.864     -90.000      67.864      20.000       3.393    A|186:CA=CB=CG=ND1 (HIS)
    -110.751     -60.000      50.751      15.000       3.383    A|181:N=CA=CB=CG (GLU)
    -129.409    -180.000     -50.591      15.000      -3.373    B|60:N=CA=CB=CG (MET)
    -109.816     -60.000      49.816      15.000       3.321    A|206:CB=CG=CD=CE (LYS)
    -109.534     -60.000      49.534      15.000       3.302    B|181:N=CA=CB=CG (GLU)
    -109.299     -60.000      49.299      15.000       3.287    B|206:CB=CG=CD=CE (LYS)
     130.793     180.000      49.207      15.000       3.280    A|122:CA=CB=CG=CD (LYS)
    -108.768     -60.000      48.768      15.000       3.251    A|223:N=CA=CB=CG (MET)
    -108.755     -60.000      48.755      15.000       3.250    A|184:CB=CG=CD=NE (ARG)
    -131.314    -180.000     -48.686      15.000      -3.246    A|275:CA=CB=CG=CD (ARG)
     131.764     180.000      48.236      15.000       3.216    A|16:CG=CD=CE=NZ (LYS)
    -132.033    -180.000     -47.967      15.000      -3.198    B|275:CA=CB=CG=CD (ARG)
     107.615      60.000     -47.615      15.000      -3.174    B|260:CA=CB=CG=SD (MET)
    -107.603     -60.000      47.603      15.000       3.174    A|230:N=CA=CB=CG (LYS)
    -132.505    -180.000     -47.495      15.000      -3.166    A|182:CA=CB=CG=CD2 (LEU)
    -132.911    -180.000     -47.089      15.000      -3.139    B|182:CA=CB=CG=CD2 (LEU)
    -132.933    -180.000     -47.067      15.000      -3.138    A|37:CB=CG=CD=NE (ARG)
    -106.788     -60.000      46.788      15.000       3.119    B|12:N=CA=CB=CG (LEU)
    -133.372    -180.000     -46.628      15.000      -3.109    A|12:N=CA=CB=CG (LEU)
    -133.633    -180.000     -46.367      15.000      -3.091    B|37:CB=CG=CD=NE (ARG)
    -133.769    -180.000     -46.231      15.000      -3.082    A|186:N=CA=CB=CG (HIS)
    -106.076     -60.000      46.076      15.000       3.072    B|31:N=CA=CB=CG (LEU)
    -106.028     -60.000      46.028      15.000       3.069    B|41:CA=CB=CG=CD2 (LEU)
     133.982     180.000      46.018      15.000       3.068    A|94:CA=CB=CG=CD (GLU)
    -105.852     -60.000      45.852      15.000       3.057    A|209:N=CA=CB=CG (GLU)
    -105.691     -60.000      45.691      15.000       3.046    B|181:CA=CB=CG=CD (GLU)
    -134.589    -180.000     -45.411      15.000      -3.027    B|260:N=CA=CB=CG (MET)
      14.619      60.000      45.381      15.000       3.025    A|230:CB=CG=CD=CE (LYS)
    -105.230     -60.000      45.230      15.000       3.015    A|41:CA=CB=CG=CD2 (LEU)
    -105.070     -60.000      45.070      15.000       3.005    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.113       0.020       5.667    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.032    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
       2.798       3.840       1.042       0.200       5.210    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.869       3.880       1.011       0.200       5.053    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.860       3.860       1.000       0.200       5.001    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.302       3.270       0.968       0.200       4.840    A|185:C(THR)=A|186:O(HIS)
       2.538       3.440       0.902       0.200       4.508    B|222:O(PHE)=B|223:CB(MET)
       2.970       3.870       0.900       0.200       4.502    B|215:CB(LEU)=B|216:CA(PRO)
       2.636       3.520       0.884       0.200       4.419    B|184:CG=NH1 (ARG)
       2.184       3.040       0.856       0.200       4.278    A|216:O(PRO)=A|217:O(GLU)
       2.616       3.460       0.844       0.200       4.218    B|185:O=CG2 (THR)
       2.433       3.270       0.837       0.200       4.186    A|90:O(PRO)=A|91:C(SER)
       2.355       3.190       0.835       0.200       4.174    A|186:O(HIS)=A|187:CD(PRO)
       2.638       3.470       0.832       0.200       4.161    B|218:O(GLU)=B|219:CB(THR)
       2.247       3.040       0.793       0.200       3.966    B|219:O(THR)=B|222:O(PHE)
       2.895       3.670       0.775       0.200       3.877    B|215:CB(LEU)=B|216:C(PRO)
       2.668       3.440       0.772       0.200       3.861    A|93:O(LEU)=A|94:CB(GLU)
       3.096       3.860       0.764       0.200       3.822    A|215:CD2(LEU)=A|220:CG(MET)
       3.077       3.840       0.763       0.200       3.814    B|89:CG(GLU)=B|90:CD(PRO)
       2.835       3.590       0.755       0.200       3.776    B|111:CA=CD1 (LEU)
       2.844       3.590       0.746       0.200       3.731    A|111:CA=CD1 (LEU)
       2.839       3.570       0.731       0.200       3.656    B|18:CA(VAL)=B|19:CD(PRO)
       3.151       3.880       0.729       0.200       3.644    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.812       3.540       0.728       0.200       3.639    B|122:CB=CE (LYS)
       2.314       3.040       0.726       0.200       3.631    B|185:O(THR)=B|186:O(HIS)
       2.545       3.270       0.725       0.200       3.626    A|216:C(PRO)=A|217:O(GLU)
       2.888       3.590       0.702       0.200       3.512    A|247:CA=CD2 (LEU)
       3.173       3.860       0.687       0.200       3.437    A|201:CG(LYS)=A|220:CE(MET)
       2.239       2.920       0.681       0.200       3.404    A|186:N=O (HIS)
       3.142       3.820       0.678       0.200       3.392    A|215:CD2(LEU)=A|220:SD(MET)
       2.926       3.590       0.664       0.200       3.320    B|31:CA=CD2 (LEU)
       2.729       3.390       0.661       0.200       3.303    B|57:C=CG2 (ILE)
       3.213       3.870       0.657       0.200       3.283    B|186:CB(HIS)=B|187:CA(PRO)
       2.934       3.590       0.656       0.200       3.281    A|289:CA=CD1 (LEU)
       2.618       3.270       0.652       0.200       3.262    A|217:O(GLU)=A|218:C(GLU)
       2.938       3.590       0.652       0.200       3.258    B|289:CA=CD1 (LEU)
       3.229       3.880       0.651       0.200       3.256    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.405       3.040       0.635       0.200       3.177    A|86:O(ASP)=A|89:O(GLU)
       2.765       3.390       0.625       0.200       3.123    B|204:C=CG2 (ILE)
       2.769       3.390       0.621       0.200       3.104    A|204:C=CG2 (ILE)
       3.240       3.860       0.620       0.200       3.102    B|12:CD1(LEU)=B|19:CB(PRO)
       2.660       3.270       0.610       0.200       3.052    B|9:O(ARG)=B|10:C(PRO)
       2.662       3.270       0.608       0.200       3.039    A|91:O(SER)=A|92:C(GLY)
       2.834       3.440       0.606       0.200       3.031    A|23:O(TYR)=A|85:CB(ASN)
       2.985       3.590       0.605       0.200       3.023    B|12:CA=CD2 (LEU)
       3.066       3.670       0.604       0.200       3.019    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.668       3.270       0.602       0.200       3.009    A|86:O(ASP)=A|87:C(PRO)
       2.949       3.550       0.601       0.200       3.004    B|86:N(ASP)=B|87:CA(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)
             5.44                B|178:O (GLU)        
             4.96                A|7:O (THR)          
             4.81                B|207:CG1 (ILE)      
             4.76                B|207:O (ILE)        
             4.75                A|183:CB (SER)       
             4.75                B|207:CD1 (ILE)      
             4.46                A|156:N (ASP)        
             4.41                A|183:OG (SER)       
             4.41                B|156:N (ASP)        
             4.29                B|178:CB (GLU)       
             3.97                A|183:CA (SER)       
             3.81                B|207:C (ILE)        
             3.66                B|178:C (GLU)        
             3.42                A|7:C (THR)          
             3.28                B|207:CA (ILE)       
             3.03                A|283:NZ (LYS)       
             3.02                B|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
            97.78                B|35:CG (GLN)        
            97.78                A|35:CG (GLN)        
            94.71                A|154:CG2 (THR)      
            94.71                B|154:CG2 (THR)      
            89.98                B|35:OE1 (GLN)       
            89.98                A|35:OE1 (GLN)       
            89.39                B|234:CG (LYS)       
            89.39                A|234:CG (LYS)       
            88.96                A|177:NE2 (GLN)      
            88.96                B|177:NE2 (GLN)      
            87.96                B|104:CD1 (LEU)      
            87.96                A|104:CD1 (LEU)      
            87.35                B|177:OE1 (GLN)      
            87.35                A|177:OE1 (GLN)      
            86.28                B|104:CD2 (LEU)      
            86.28                A|104:CD2 (LEU)      
            85.96                B|22:CG (LYS)        
            85.96                A|22:CG (LYS)        
            85.94                B|260:CG (MET)       
            85.94                A|260:CG (MET)       
            85.58                A|154:OG1 (THR)      
            85.58                B|154:OG1 (THR)      
            84.27                A|234:CD (LYS)       
            84.27                B|234:CD (LYS)       
            83.56                B|26:OE2 (GLU)       
            83.56                A|26:OE2 (GLU)       
            78.37                B|260:CE (MET)       
            78.37                A|260:CE (MET)       
            78.00                B|26:OE1 (GLU)       
            78.00                A|26:OE1 (GLU)       
            72.72                A|181:OE1 (GLU)      
            72.72                B|181:OE1 (GLU)      
            71.27                A|22:CE (LYS)        
            71.27                B|22:CE (LYS)        
            70.99                B|178:OE2 (GLU)      
            70.92                A|35:NE2 (GLN)       
            70.92                B|35:NE2 (GLN)       
            67.66                B|178:CD (GLU)       
            62.42                B|178:OE1 (GLU)      
            60.88                B|234:CE (LYS)       
            60.88                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.942
        16.6     A|186:O(HIS)        
        15.8     A|186:C(HIS)        
        13.1     A|187:CD(PRO)       
        13.1     A|217:O(GLU)        
        12.1     A|187:N(PRO)        
        10.7     A|186:CA(HIS)       
        10.4     A|89:CG(GLU)        
        10.3     B|215:CB(LEU)       
        10.1     B|222:O(PHE)        
         9.9     A|90:O(PRO)         
         9.7     A|185:C(THR)        
         9.6     A|86:N(ASP)         
         9.4     A|90:CG(PRO)        
         9.4     A|187:CA(PRO)       
         9.0     A|215:CD2(LEU)      
         8.9     A|247:CD2(LEU)      
         8.7     A|186:N(HIS)        
         8.2     A|86:CA(ASP)        
         8.2     B|215:CA(LEU)       
         7.5     B|185:O(THR)        
         7.5     B|155:C(TRP)        
         7.3     B|187:CA(PRO)       
         7.3     A|90:C(PRO)         
         7.1     A|87:CB(PRO)        
         7.0     A|91:C(SER)         
         7.0     B|90:CD(PRO)        
         6.9     A|216:O(PRO)        
         6.7     B|243:CG1(VAL)      
         6.6     B|216:CA(PRO)       
         6.5     A|85:C(ASN)         
         6.5     B|86:CA(ASP)        
         6.4     A|91:O(SER)         
         6.4     B|186:CA(HIS)       
         6.3     B|218:O(GLU)        
         6.3     A|87:C(PRO)         
         6.2     B|218:N(GLU)        
         6.2     A|93:O(LEU)         
         6.2     A|109:CA(LEU)       
         6.1     A|86:O(ASP)         
         6.1     B|184:CG(ARG)       
         6.1     A|187:C(PRO)        
         6.1     A|9:CA(ARG)         
         6.0     B|223:CB(MET)       
         6.0     A|216:C(PRO)        
         6.0     B|186:C(HIS)        
         5.8     B|122:N(LYS)        
         5.7     A|185:O(THR)        
         5.6     B|9:CA(ARG)         
         5.6     B|10:C(PRO)         
         5.6     A|58:CD2(LEU)       
         5.4     B|219:O(THR)        
         5.4     B|247:CD1(LEU)      
         5.3     B|90:C(PRO)         
         5.3     B|219:CB(THR)       
         5.3     A|10:C(PRO)         
         5.2     B|222:C(PHE)        
         5.2     B|104:CD1(LEU)      
         5.2     A|87:CA(PRO)        
         5.2     A|218:C(GLU)        
         5.2     B|86:C(ASP)         
         5.2     B|187:N(PRO)        
         5.2     A|187:CB(PRO)       
         5.1     B|204:C(ILE)        
         5.1     A|94:CB(GLU)        
         5.1     A|204:C(ILE)        
         5.1     B|86:N(ASP)         
         5.1     A|90:CD(PRO)        
         5.1     A|10:CA(PRO)        
         5.1     B|122:CB(LYS)       
         5.0     B|89:CA(GLU)        
         5.0     B|215:C(LEU)        
         5.0     B|122:CA(LYS)       
         5.0     A|188:N(VAL)        
         5.0     B|186:O(HIS)        
         5.0     B|218:CA(GLU)       
         4.8     B|10:CA(PRO)        
         4.8     A|219:N(THR)        
         4.7     B|218:C(GLU)        
         4.7     B|109:CA(LEU)       
         4.7     B|90:CA(PRO)        
         4.7     B|12:CA(LEU)        
         4.7     B|185:CG2(THR)      
         4.6     B|184:NH1(ARG)      
         4.6     A|11:CA(PRO)        
         4.6     A|90:CA(PRO)        
         4.6     B|9:O(ARG)          
         4.5     A|247:CA(LEU)       
         4.5     B|155:CA(TRP)       
         4.5     B|57:CG2(ILE)       
         4.4     B|185:C(THR)        
         4.4     A|84:C(VAL)         
         4.4     B|85:CA(ASN)        
         4.4     A|89:O(GLU)         
         4.3     B|101:CA(PRO)       
         4.3     B|87:CA(PRO)        
         4.3     A|220:SD(MET)       
         4.3     A|104:CD2(LEU)      
         4.3     B|18:CA(VAL)        
         4.3     B|216:C(PRO)        
         4.3     A|187:CG(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
