 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0108       0.551      2860.14       0.606
     ANGL bond angles (degs)        6406       2.000        1.34       0.838      9002.26       1.405
     TORS split-harmonic tors       1049       0.000       23.30       1.489         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.30                  3197.99       3.049
     TRIG.onal planes (angs)         110       2.000      0.0100       0.499        54.80       0.498
     PLAN general plane (angs)       666       5.000      0.0177       0.887      2619.43       3.933
     BCORrelations (angs*2)         4718      20.000       1.562       0.267      6707.24       1.422
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5191       4.000                             34820.09
     CHIRAL (gelly semiharmon)       584       5.000                                24.06
     SIM similarity restraint for NCS and/or TARGET                               6731.40
     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                           3.42 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond angles.  Worst is     6.8 sigs    92.68 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.9 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     5.2 sigs     2.85 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0108         1.342  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.716       1.495      -0.221       0.050      -4.430    B|187:CB=CG (PRO)
       1.428       1.336      -0.092       0.023      -4.003    A|185:C(THR)=A|186:N(HIS)
       1.661       1.506      -0.155       0.039      -3.969    A|187:CB=CG (PRO)
       1.591       1.524      -0.067       0.020      -3.355    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      92.683     111.000      18.317       2.700       6.784    A|186:N=CA=C (HIS)
      93.734     111.000      17.266       2.700       6.395    B|218:N=CA=C (GLU)
      94.901     111.000      16.099       2.700       5.962    A|86:N=CA=C (ASP)
     132.257     117.100     -15.157       2.800      -5.413    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     134.724     121.700     -13.024       2.500      -5.210    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.286     121.700     -12.586       2.500      -5.034    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.551     111.000     -13.551       2.700      -5.019    B|122:N=CA=C (LYS)
      97.495     111.000      13.505       2.700       5.002    B|222:N=CA=C (PHE)
     134.192     121.700     -12.492       2.500      -4.997    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.202     110.400      -9.802       2.000      -4.901    B|89:CB=CA=C (GLU)
     111.908     121.100       9.192       1.900       4.838    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.584     121.700     -11.884       2.500      -4.753    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     103.131     113.400      10.269       2.200       4.668    B|9:CA=CB=CG (ARG)
     137.631     127.000     -10.631       2.400      -4.430    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     123.648     110.500     -13.148       3.000      -4.383    B|104:CD1=CG=CD2 (LEU)
     118.471     110.600      -7.871       1.800      -4.373    A|9:N=CA=CB (ARG)
     100.794     112.100      11.306       2.600       4.349    A|90:N=CA=C (PRO)
      99.270     111.000      11.730       2.700       4.344    B|155:N=CA=C (TRP)
     122.638     111.000     -11.638       2.700      -4.310    B|86:N=CA=C (ASP)
     132.338     121.700     -10.638       2.500      -4.255    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     123.097     112.100     -10.997       2.600      -4.230    A|87:N=CA=C (PRO)
      98.812     103.800       4.988       1.200       4.157    A|187:CG=CD=N (PRO)
     131.482     121.700      -9.782       2.500      -3.913    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     128.017     117.100     -10.917       2.800      -3.899    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.080     112.100      10.020       2.600       3.854    A|216:N=CA=C (PRO)
     131.106     121.700      -9.406       2.500      -3.762    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.112     111.000     -10.112       2.700      -3.745    A|147:N=CA=C (LYS)
     121.110     111.000     -10.110       2.700      -3.744    B|147:N=CA=C (LYS)
     124.894     119.300      -5.594       1.500      -3.729    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.982     121.700      -9.282       2.500      -3.713    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.906     121.700      -9.206       2.500      -3.682    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     130.862     121.700      -9.162       2.500      -3.665    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     117.607     110.400      -7.207       2.000      -3.603    B|217:CB=CA=C (GLU)
     123.352     115.300      -8.052       2.300      -3.501    B|215:CA=CB=CG (LEU)
     130.295     121.700      -8.595       2.500      -3.438    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     113.280     120.600       7.320       2.200       3.327    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     126.396     117.100      -9.296       2.800      -3.320    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     129.897     121.700      -8.197       2.500      -3.279    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     116.501     110.600      -5.901       1.800      -3.278    B|89:N=CA=CB (GLU)
     121.232     113.100      -8.132       2.500      -3.253    B|88:N=CA=C (GLY)
     102.232     111.000       8.768       2.700       3.247    B|185:N=CA=C (THR)
     129.689     121.700      -7.989       2.500      -3.196    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     129.670     121.700      -7.970       2.500      -3.188    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
      99.484     103.300       3.816       1.200       3.180    B|187:N=CA=CB (PRO)
     129.621     121.700      -7.921       2.500      -3.168    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     104.963     110.600       5.637       1.800       3.132    B|205:N=CA=CB (GLN)
     120.212     113.400      -6.812       2.200      -3.096    A|9:CA=CB=CG (ARG)
     116.159     110.300      -5.859       1.900      -3.084    A|154:N=CA=CB (THR)
     129.396     121.700      -7.696       2.500      -3.078    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.384     121.700      -7.684       2.500      -3.074    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.352     121.700      -7.652       2.500      -3.061    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     128.720     122.300      -6.420       2.100      -3.057    B|87:C(PRO)=B|88:N(GLY)=B|88:CA(GLY)
     129.333     121.700      -7.633       2.500      -3.053    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     125.648     117.100      -8.548       2.800      -3.053    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     119.199     111.000      -8.199       2.700      -3.037    A|239:N=CA=C (ASN)
     129.282     121.700      -7.582       2.500      -3.033    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     120.065     113.400      -6.665       2.200      -3.030    A|234:CA=CB=CG (LYS)
     119.172     111.000      -8.172       2.700      -3.027    B|239:N=CA=C (ASN)
     129.254     121.700      -7.554       2.500      -3.022    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     125.505     117.100      -8.405       2.800      -3.002    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
      99.699     103.300       3.601       1.200       3.000    A|87:N=CA=CB (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.187      90.000      85.813      20.000       4.291    B|81:CA=CB=CG=CD1 (PHE)
       7.678      90.000      82.322      20.000       4.116    A|81:CA=CB=CG=CD1 (PHE)
       9.956      90.000      80.044      20.000       4.002    B|53:CA=CB=CG=CD1 (TRP)
    -119.740     -60.000      59.740      15.000       3.983    B|184:CB=CG=CD=NE (ARG)
      10.642      90.000      79.358      20.000       3.968    A|53:CA=CB=CG=CD1 (TRP)
     119.280      60.000     -59.280      15.000      -3.952    A|289:CA=CB=CG=CD2 (LEU)
     120.881     180.000      59.119      15.000       3.941    B|217:N=CA=CB=CG (GLU)
     119.078      60.000     -59.078      15.000      -3.939    B|289:CA=CB=CG=CD2 (LEU)
      13.771      90.000      76.229      20.000       3.811    A|139:CA=CB=CG=CD1 (TYR)
       3.236      60.000      56.764      15.000       3.784    B|215:N=CA=CB=CG (LEU)
      14.358      90.000      75.642      20.000       3.782    B|139:CA=CB=CG=CD1 (TYR)
    -124.254    -180.000     -55.746      15.000      -3.716    B|287:N=CA=CB=SG (CYS)
     115.551      60.000     -55.551      15.000      -3.703    B|154:N=CA=CB=CG2 (THR)
     124.517     180.000      55.483      15.000       3.699    B|57:N=CA=CB=CG2 (ILE)
    -124.990    -180.000     -55.010      15.000      -3.667    A|287:N=CA=CB=SG (CYS)
    -114.853     -60.000      54.853      15.000       3.657    A|220:N=CA=CB=CG (MET)
     125.631     180.000      54.369      15.000       3.625    B|220:CA=CB=CG=SD (MET)
     114.052      60.000     -54.052      15.000      -3.603    A|204:CA=CB=CG1=CD1 (ILE)
    -126.053    -180.000     -53.947      15.000      -3.596    A|106:CA=CB=CG=CD (LYS)
     126.282     180.000      53.718      15.000       3.581    B|217:CA=CB=CG=CD (GLU)
     126.979     180.000      53.021      15.000       3.535    A|111:CA=CB=CG=CD2 (LEU)
    -127.011    -180.000     -52.989      15.000      -3.533    A|289:N=CA=CB=CG (LEU)
     127.082     180.000      52.918      15.000       3.528    B|111:CA=CB=CG=CD2 (LEU)
    -112.879     -60.000      52.879      15.000       3.525    A|93:CA=CB=CG=CD2 (LEU)
    -112.834     -60.000      52.834      15.000       3.522    A|181:N=CA=CB=CG (GLU)
    -127.348    -180.000     -52.652      15.000      -3.510    B|289:N=CA=CB=CG (LEU)
    -112.624     -60.000      52.624      15.000       3.508    A|223:N=CA=CB=CG (MET)
    -128.748    -180.000     -51.252      15.000      -3.417    B|242:N=CA=CB=CG2 (THR)
     110.777      60.000     -50.777      15.000      -3.385    B|260:CA=CB=CG=SD (MET)
     110.540      60.000     -50.540      15.000      -3.369    A|234:CG=CD=CE=NZ (LYS)
    -129.748    -180.000     -50.252      15.000      -3.350    A|60:N=CA=CB=CG (MET)
     129.773     180.000      50.227      15.000       3.348    B|104:CA=CB=CG=CD2 (LEU)
    -129.790    -180.000     -50.210      15.000      -3.347    B|22:CG=CD=CE=NZ (LYS)
    -130.151    -180.000     -49.849      15.000      -3.323    B|60:N=CA=CB=CG (MET)
    -156.193     -90.000      66.193      20.000       3.310    A|186:CA=CB=CG=ND1 (HIS)
    -109.477     -60.000      49.477      15.000       3.298    A|206:CB=CG=CD=CE (LYS)
    -109.423     -60.000      49.423      15.000       3.295    A|184:CB=CG=CD=NE (ARG)
    -108.921     -60.000      48.921      15.000       3.261    B|181:N=CA=CB=CG (GLU)
    -108.669     -60.000      48.669      15.000       3.245    B|206:CB=CG=CD=CE (LYS)
    -131.474    -180.000     -48.526      15.000      -3.235    A|182:CA=CB=CG=CD2 (LEU)
    -131.723    -180.000     -48.277      15.000      -3.218    A|275:CA=CB=CG=CD (ARG)
    -108.197     -60.000      48.197      15.000       3.213    B|12:N=CA=CB=CG (LEU)
    -132.242    -180.000     -47.758      15.000      -3.184    B|182:CA=CB=CG=CD2 (LEU)
    -132.413    -180.000     -47.587      15.000      -3.172    B|275:CA=CB=CG=CD (ARG)
     132.476     180.000      47.524      15.000       3.168    A|122:CA=CB=CG=CD (LYS)
      12.736      60.000      47.264      15.000       3.151    A|230:CB=CG=CD=CE (LYS)
    -133.036    -180.000     -46.964      15.000      -3.131    A|37:CB=CG=CD=NE (ARG)
    -106.823     -60.000      46.823      15.000       3.122    B|31:N=CA=CB=CG (LEU)
     133.330     180.000      46.670      15.000       3.111    A|94:CA=CB=CG=CD (GLU)
     133.387     180.000      46.613      15.000       3.108    A|16:CG=CD=CE=NZ (LYS)
    -133.713    -180.000     -46.287      15.000      -3.086    B|37:CB=CG=CD=NE (ARG)
    -106.258     -60.000      46.258      15.000       3.084    A|230:N=CA=CB=CG (LYS)
    -133.827    -180.000     -46.173      15.000      -3.078    A|12:N=CA=CB=CG (LEU)
    -106.122     -60.000      46.122      15.000       3.075    B|41:CA=CB=CG=CD2 (LEU)
    -105.971     -60.000      45.971      15.000       3.065    B|181:CA=CB=CG=CD (GLU)
    -134.152    -180.000     -45.848      15.000      -3.057    B|9:N=CA=CB=CG (ARG)
    -105.829     -60.000      45.829      15.000       3.055    A|209:N=CA=CB=CG (GLU)
    -105.748     -60.000      45.748      15.000       3.050    A|41:CA=CB=CG=CD2 (LEU)
     134.407     180.000      45.593      15.000       3.040    B|94:CA=CB=CG=CD (GLU)
    -105.431     -60.000      45.431      15.000       3.029    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
       0.118       0.020       5.904    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.060       0.020       3.005    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
       2.847       3.880       1.033       0.200       5.166    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.890       3.860       0.970       0.200       4.852    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.874       3.840       0.966       0.200       4.828    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.317       3.270       0.953       0.200       4.765    A|185:C(THR)=A|186:O(HIS)
       2.521       3.440       0.919       0.200       4.593    B|222:O(PHE)=B|223:CB(MET)
       2.957       3.870       0.913       0.200       4.564    B|215:CB(LEU)=B|216:CA(PRO)
       2.637       3.520       0.883       0.200       4.416    B|184:CG=NH1 (ARG)
       2.582       3.460       0.878       0.200       4.390    B|185:O=CG2 (THR)
       2.611       3.470       0.859       0.200       4.297    B|218:O(GLU)=B|219:CB(THR)
       2.429       3.270       0.841       0.200       4.207    A|90:O(PRO)=A|91:C(SER)
       2.201       3.040       0.839       0.200       4.193    A|216:O(PRO)=A|217:O(GLU)
       2.209       3.040       0.831       0.200       4.154    B|219:O(THR)=B|222:O(PHE)
       3.024       3.840       0.816       0.200       4.081    B|89:CG(GLU)=B|90:CD(PRO)
       2.375       3.190       0.815       0.200       4.076    A|186:O(HIS)=A|187:CD(PRO)
       2.886       3.670       0.784       0.200       3.922    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)
       3.108       3.880       0.772       0.200       3.861    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.821       3.570       0.749       0.200       3.747    B|18:CA(VAL)=B|19:CD(PRO)
       2.841       3.590       0.749       0.200       3.746    B|111:CA=CD1 (LEU)
       3.113       3.860       0.747       0.200       3.734    A|215:CD2(LEU)=A|220:CG(MET)
       2.298       3.040       0.742       0.200       3.708    B|185:O(THR)=B|186:O(HIS)
       2.851       3.590       0.739       0.200       3.696    A|111:CA=CD1 (LEU)
       2.804       3.540       0.736       0.200       3.679    B|122:CB=CE (LYS)
       3.129       3.860       0.731       0.200       3.655    A|201:CG(LYS)=A|220:CE(MET)
       2.210       2.920       0.710       0.200       3.548    A|186:N=O (HIS)
       2.732       3.440       0.708       0.200       3.539    A|90:O=CG (PRO)
       2.564       3.270       0.706       0.200       3.529    A|216:C(PRO)=A|217:O(GLU)
       2.351       3.040       0.689       0.200       3.447    A|86:O(ASP)=A|89:O(GLU)
       2.982       3.670       0.688       0.200       3.442    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.906       3.590       0.684       0.200       3.422    A|247:CA=CD2 (LEU)
       3.206       3.880       0.674       0.200       3.372    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.610       3.270       0.660       0.200       3.302    A|217:O(GLU)=A|218:C(GLU)
       2.730       3.390       0.660       0.200       3.299    B|57:C=CG2 (ILE)
       2.931       3.590       0.659       0.200       3.296    B|289:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.278    A|289:CA=CD1 (LEU)
       3.166       3.820       0.654       0.200       3.271    A|215:CD2(LEU)=A|220:SD(MET)
       3.222       3.870       0.648       0.200       3.239    B|186:CB(HIS)=B|187:CA(PRO)
       2.944       3.590       0.646       0.200       3.230    B|31:CA=CD2 (LEU)
       2.401       3.040       0.639       0.200       3.195    A|90:O(PRO)=A|91:O(SER)
       2.804       3.440       0.636       0.200       3.182    A|23:O(TYR)=A|85:CB(ASN)
       3.216       3.840       0.624       0.200       3.120    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.978       3.590       0.612       0.200       3.058    B|12:CA=CD2 (LEU)
       2.910       3.520       0.610       0.200       3.052    A|9:N(ARG)=A|10:CD(PRO)
       2.216       2.820       0.604       0.200       3.021    A|217:O(GLU)=A|219:N(THR)
       2.788       3.390       0.602       0.200       3.012    A|204:C=CG2 (ILE)
       2.789       3.390       0.601       0.200       3.005    B|204:C=CG2 (ILE)
       3.239       3.840       0.601       0.200       3.003    B|86:CB(ASP)=B|90:CD(PRO)
       2.970       3.570       0.600       0.200       3.001    A|109:CA(LEU)=A|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             5.58                B|178:O (GLU)        
             5.20                B|207:O (ILE)        
             4.79                A|7:O (THR)          
             4.75                A|183:CB (SER)       
             4.71                B|207:CD1 (ILE)      
             4.58                B|207:C (ILE)        
             4.57                A|183:OG (SER)       
             4.49                A|156:N (ASP)        
             4.49                B|207:CG1 (ILE)      
             4.42                B|156:N (ASP)        
             4.31                B|178:CB (GLU)       
             3.97                A|183:CA (SER)       
             3.64                A|283:NZ (LYS)       
             3.62                B|283:NZ (LYS)       
             3.61                B|207:CA (ILE)       
             3.59                B|178:C (GLU)        
             3.38                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
            97.88                A|35:CG (GLN)        
            97.88                B|35:CG (GLN)        
            94.68                B|154:CG2 (THR)      
            94.68                A|154:CG2 (THR)      
            90.54                A|234:CG (LYS)       
            90.54                B|234:CG (LYS)       
            89.97                B|35:OE1 (GLN)       
            89.97                A|35:OE1 (GLN)       
            89.16                B|177:NE2 (GLN)      
            89.16                A|177:NE2 (GLN)      
            87.88                B|177:OE1 (GLN)      
            87.88                A|177:OE1 (GLN)      
            87.81                B|104:CD1 (LEU)      
            87.81                A|104:CD1 (LEU)      
            86.48                B|22:CG (LYS)        
            86.48                A|22:CG (LYS)        
            86.26                B|104:CD2 (LEU)      
            86.26                A|104:CD2 (LEU)      
            86.04                B|260:CG (MET)       
            86.04                A|260:CG (MET)       
            85.54                A|154:OG1 (THR)      
            85.54                B|154:OG1 (THR)      
            83.64                A|234:CD (LYS)       
            83.64                B|234:CD (LYS)       
            83.60                B|26:OE2 (GLU)       
            83.60                A|26:OE2 (GLU)       
            78.21                B|26:OE1 (GLU)       
            78.21                A|26:OE1 (GLU)       
            78.13                B|260:CE (MET)       
            78.13                A|260:CE (MET)       
            77.01                A|181:OE1 (GLU)      
            77.01                B|181:OE1 (GLU)      
            75.54                B|22:CE (LYS)        
            75.54                A|22:CE (LYS)        
            71.36                B|178:OE2 (GLU)      
            70.74                A|35:NE2 (GLN)       
            70.74                B|35:NE2 (GLN)       
            68.31                B|178:CD (GLU)       
            62.83                B|178:OE1 (GLU)      
            61.34                A|183:O (SER)        
            61.32                A|234:CE (LYS)       
            61.32                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.989
        16.6     A|186:O(HIS)        
        15.9     A|186:C(HIS)        
        13.3     A|187:CD(PRO)       
        12.8     A|217:O(GLU)        
        12.4     A|187:N(PRO)        
        11.7     A|186:CA(HIS)       
        11.6     A|90:O(PRO)         
        10.8     B|222:O(PHE)        
        10.6     A|90:CG(PRO)        
        10.1     B|215:CB(LEU)       
        10.0     A|185:C(THR)        
         9.9     A|89:CG(GLU)        
         9.7     A|187:CA(PRO)       
         9.5     A|86:N(ASP)         
         9.5     A|186:N(HIS)        
         9.0     A|215:CD2(LEU)      
         8.9     B|90:CD(PRO)        
         8.6     A|247:CD2(LEU)      
         8.5     A|86:CA(ASP)        
         8.2     B|185:O(THR)        
         7.9     A|90:C(PRO)         
         7.8     B|155:C(TRP)        
         7.5     A|87:CB(PRO)        
         7.5     B|215:CA(LEU)       
         7.3     B|187:CA(PRO)       
         7.3     B|186:CA(HIS)       
         7.1     B|243:CG1(VAL)      
         6.9     B|216:CA(PRO)       
         6.9     A|216:O(PRO)        
         6.8     A|91:C(SER)         
         6.8     B|86:CA(ASP)        
         6.8     A|187:C(PRO)        
         6.8     B|218:O(GLU)        
         6.7     A|85:C(ASN)         
         6.7     B|218:N(GLU)        
         6.7     A|86:O(ASP)         
         6.7     B|9:CA(ARG)         
         6.3     A|91:O(SER)         
         6.3     A|90:CD(PRO)        
         6.3     B|122:N(LYS)        
         6.2     B|223:CB(MET)       
         6.1     A|216:C(PRO)        
         6.1     A|109:CA(LEU)       
         6.1     B|184:CG(ARG)       
         6.1     A|93:O(LEU)         
         6.0     B|10:C(PRO)         
         5.9     A|204:C(ILE)        
         5.7     B|219:O(THR)        
         5.7     A|9:CA(ARG)         
         5.7     B|204:C(ILE)        
         5.7     B|89:CA(GLU)        
         5.6     A|87:C(PRO)         
         5.6     A|58:CD2(LEU)       
         5.6     B|247:CD1(LEU)      
         5.5     B|219:CB(THR)       
         5.5     A|10:CA(PRO)        
         5.4     B|122:CA(LYS)       
         5.4     B|90:CA(PRO)        
         5.4     B|86:C(ASP)         
         5.3     B|10:CA(PRO)        
         5.3     A|218:C(GLU)        
         5.3     B|222:C(PHE)        
         5.2     A|10:C(PRO)         
         5.2     A|87:CA(PRO)        
         5.2     B|104:CD1(LEU)      
         5.2     B|215:C(LEU)        
         5.1     A|90:CA(PRO)        
         5.1     A|185:O(THR)        
         5.1     B|186:C(HIS)        
         5.1     B|122:CB(LYS)       
         5.1     A|94:CB(GLU)        
         5.1     A|89:O(GLU)         
         5.0     B|185:CG2(THR)      
         5.0     B|218:C(GLU)        
         5.0     A|188:N(VAL)        
         4.9     B|185:C(THR)        
         4.9     B|218:CA(GLU)       
         4.9     B|186:O(HIS)        
         4.8     B|155:CA(TRP)       
         4.8     A|219:N(THR)        
         4.7     A|10:CD(PRO)        
         4.7     A|205:CA(GLN)       
         4.7     B|109:CA(LEU)       
         4.7     B|57:CG2(ILE)       
         4.7     A|57:CG2(ILE)       
         4.6     B|184:NH1(ARG)      
         4.6     A|89:CA(GLU)        
         4.6     A|204:O(ILE)        
         4.6     B|93:O(LEU)         
         4.6     A|104:CD2(LEU)      
         4.6     A|84:C(VAL)         
         4.6     B|85:CA(ASN)        
         4.5     B|86:N(ASP)         
         4.5     A|215:CA(LEU)       
         4.5     B|93:C(LEU)         
         4.4     A|38:CB(PRO)        
         4.4     B|188:CA(VAL)       
         4.4     A|220:SD(MET)       
         4.4     B|18:CA(VAL)        
         4.4     B|87:CA(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
