 
 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       0.544      2791.41       0.592
     ANGL bond angles (degs)        6406       2.000        1.35       0.846      9171.46       1.432
     TORS split-harmonic tors       1049       0.000       23.34       1.492         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.34                  3207.25       3.057
     TRIG.onal planes (angs)         110       2.000      0.0094       0.469        48.38       0.440
     PLAN general plane (angs)       666       5.000      0.0181       0.907      2740.19       4.114
     BCORrelations (angs*2)         4718      20.000       1.556       0.266      6654.97       1.411
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5191       4.000                             35184.98
     CHIRAL (gelly semiharmon)       584       5.000                                26.06
     SIM similarity restraint for NCS and/or TARGET                               6751.40
     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                           3.43 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         7 bond angles.  Worst is     7.1 sigs    91.85 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.3 sigs     0.13 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     2.84 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0107         1.354  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.438       1.336      -0.102       0.023      -4.432    A|185:C(THR)=A|186:N(HIS)
       1.676       1.495      -0.181       0.050      -3.622    B|187:CB=CG (PRO)
       1.586       1.524      -0.062       0.020      -3.118    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.845     111.000      19.155       2.700       7.094    A|186:N=CA=C (HIS)
      93.530     111.000      17.470       2.700       6.470    B|218:N=CA=C (GLU)
      95.558     111.000      15.442       2.700       5.719    A|86:N=CA=C (ASP)
     100.821     113.400      12.579       2.200       5.718    B|9:CA=CB=CG (ARG)
     132.753     117.100     -15.653       2.800      -5.590    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     134.858     121.700     -13.158       2.500      -5.263    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     124.770     111.000     -13.770       2.700      -5.100    B|122:N=CA=C (LYS)
     134.096     121.700     -12.396       2.500      -4.958    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.050     121.700     -12.350       2.500      -4.940    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.783     121.700     -12.083       2.500      -4.833    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      97.997     111.000      13.003       2.700       4.816    B|222:N=CA=C (PHE)
      99.859     112.100      12.241       2.600       4.708    A|90:N=CA=C (PRO)
     123.023     111.000     -12.023       2.700      -4.453    B|86:N=CA=C (ASP)
      99.070     111.000      11.930       2.700       4.418    B|155:N=CA=C (TRP)
     137.585     127.000     -10.585       2.400      -4.410    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     123.492     110.500     -12.992       3.000      -4.331    B|104:CD1=CG=CD2 (LEU)
     123.324     112.100     -11.224       2.600      -4.317    A|87:N=CA=C (PRO)
     132.489     121.700     -10.789       2.500      -4.316    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     129.030     117.100     -11.930       2.800      -4.261    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     113.033     121.100       8.067       1.900       4.246    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     118.019     110.600      -7.419       1.800      -4.121    A|9:N=CA=CB (ARG)
     117.862     110.600      -7.262       1.800      -4.034    B|89:N=CA=CB (GLU)
     131.676     121.700      -9.976       2.500      -3.990    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     121.386     111.000     -10.386       2.700      -3.847    A|147:N=CA=C (LYS)
     102.198     112.100       9.902       2.600       3.808    A|216:N=CA=C (PRO)
     118.007     110.400      -7.607       2.000      -3.804    B|89:CB=CA=C (GLU)
     131.103     121.700      -9.403       2.500      -3.761    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.071     121.700      -9.371       2.500      -3.748    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     130.970     121.700      -9.270       2.500      -3.708    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
      98.868     103.300       4.432       1.200       3.694    B|90:N=CA=CB (PRO)
     120.972     111.000      -9.972       2.700      -3.693    B|147:N=CA=C (LYS)
     104.053     110.600       6.547       1.800       3.637    B|205:N=CA=CB (GLN)
     104.159     110.600       6.441       1.800       3.579    A|205:N=CA=CB (GLN)
     129.803     122.300      -7.503       2.100      -3.573    B|87:C(PRO)=B|88:N(GLY)=B|88:CA(GLY)
     126.881     117.100      -9.781       2.800      -3.493    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     130.426     121.700      -8.726       2.500      -3.490    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     123.282     115.300      -7.982       2.300      -3.470    B|215:CA=CB=CG (LEU)
     130.367     121.700      -8.667       2.500      -3.467    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     130.239     121.700      -8.539       2.500      -3.415    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     117.228     110.400      -6.828       2.000      -3.414    B|217:CB=CA=C (GLU)
     130.235     121.700      -8.535       2.500      -3.414    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     130.152     121.700      -8.452       2.500      -3.381    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     126.529     117.100      -9.429       2.800      -3.368    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     130.079     121.700      -8.379       2.500      -3.352    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
      99.803     103.800       3.997       1.200       3.331    A|187:CG=CD=N (PRO)
     104.626     110.600       5.974       1.800       3.319    B|94:N=CA=CB (GLU)
     123.127     114.200      -8.927       2.700      -3.306    A|89:CB=CG=CD (GLU)
     129.948     121.700      -8.248       2.500      -3.299    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     129.915     121.700      -8.215       2.500      -3.286    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     120.429     113.400      -7.029       2.200      -3.195    A|234:CA=CB=CG (LYS)
     129.638     121.700      -7.938       2.500      -3.175    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
      99.108     102.600       3.492       1.100       3.174    A|187:N=CA=CB (PRO)
     102.431     111.000       8.569       2.700       3.174    B|185:N=CA=C (THR)
     129.597     121.700      -7.897       2.500      -3.159    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.569     121.700      -7.869       2.500      -3.148    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     113.691     120.600       6.909       2.200       3.141    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.159     110.200      -5.959       1.900      -3.136    B|215:CB=CA=C (LEU)
     116.230     110.300      -5.930       1.900      -3.121    A|154:N=CA=CB (THR)
     113.597     120.100       6.503       2.100       3.096    B|86:CA=C=O (ASP)
     116.261     111.000      -5.261       1.700      -3.095    B|104:CB=CG=CD1 (LEU)
     104.222     110.400       6.178       2.000       3.089    A|89:CB=CA=C (GLU)
     120.184     113.400      -6.784       2.200      -3.084    A|9:CA=CB=CG (ARG)
     115.272     121.100       5.828       1.900       3.067    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     119.269     111.000      -8.269       2.700      -3.063    A|239:N=CA=C (ASN)
     113.676     120.100       6.424       2.100       3.059    A|186:CA=C=O (HIS)
     129.325     121.700      -7.625       2.500      -3.050    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     119.147     111.000      -8.147       2.700      -3.017    B|9:N=CA=C (ARG)
     125.523     117.100      -8.423       2.800      -3.008    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.573      90.000      85.427      20.000       4.271    B|81:CA=CB=CG=CD1 (PHE)
       7.293      90.000      82.707      20.000       4.135    A|81:CA=CB=CG=CD1 (PHE)
       9.766      90.000      80.234      20.000       4.012    B|53:CA=CB=CG=CD1 (TRP)
     120.077     180.000      59.923      15.000       3.995    A|289:CA=CB=CG=CD2 (LEU)
     120.215     180.000      59.785      15.000       3.986    B|289:CA=CB=CG=CD2 (LEU)
     120.251     180.000      59.749      15.000       3.983    B|217:N=CA=CB=CG (GLU)
      10.500      90.000      79.500      20.000       3.975    A|53:CA=CB=CG=CD1 (TRP)
    -119.486     -60.000      59.486      15.000       3.966    B|184:CB=CG=CD=NE (ARG)
       2.596      60.000      57.404      15.000       3.827    B|215:N=CA=CB=CG (LEU)
      13.741      90.000      76.259      20.000       3.813    A|139:CA=CB=CG=CD1 (TYR)
      14.277      90.000      75.723      20.000       3.786    B|139:CA=CB=CG=CD1 (TYR)
     123.597     180.000      56.403      15.000       3.760    B|57:N=CA=CB=CG2 (ILE)
     116.192      60.000     -56.192      15.000      -3.746    B|154:N=CA=CB=CG2 (THR)
    -115.629     -60.000      55.629      15.000       3.709    A|223:N=CA=CB=CG (MET)
    -124.467    -180.000     -55.533      15.000      -3.702    B|287:N=CA=CB=SG (CYS)
     124.934     180.000      55.066      15.000       3.671    B|220:CA=CB=CG=SD (MET)
    -125.172    -180.000     -54.828      15.000      -3.655    A|287:N=CA=CB=SG (CYS)
    -114.800     -60.000      54.800      15.000       3.653    A|220:N=CA=CB=CG (MET)
    -125.998    -180.000     -54.002      15.000      -3.600    A|106:CA=CB=CG=CD (LYS)
    -113.959     -60.000      53.959      15.000       3.597    A|181:N=CA=CB=CG (GLU)
     126.416     180.000      53.584      15.000       3.572    B|217:CA=CB=CG=CD (GLU)
     126.740     180.000      53.260      15.000       3.551    A|111:CA=CB=CG=CD2 (LEU)
     126.922     180.000      53.078      15.000       3.539    B|111:CA=CB=CG=CD2 (LEU)
    -113.036     -60.000      53.036      15.000       3.536    A|93:CA=CB=CG=CD2 (LEU)
    -127.116    -180.000     -52.884      15.000      -3.526    A|289:N=CA=CB=CG (LEU)
     112.718      60.000     -52.718      15.000      -3.515    B|260:CA=CB=CG=SD (MET)
     112.376      60.000     -52.376      15.000      -3.492    A|204:CA=CB=CG1=CD1 (ILE)
    -127.769    -180.000     -52.231      15.000      -3.482    B|289:N=CA=CB=CG (LEU)
    -128.828    -180.000     -51.172      15.000      -3.411    B|242:N=CA=CB=CG2 (THR)
    -110.044     -60.000      50.044      15.000       3.336    A|184:CB=CG=CD=NE (ARG)
    -130.109    -180.000     -49.891      15.000      -3.326    A|60:N=CA=CB=CG (MET)
    -130.491    -180.000     -49.509      15.000      -3.301    B|60:N=CA=CB=CG (MET)
    -109.500     -60.000      49.500      15.000       3.300    A|206:CB=CG=CD=CE (LYS)
    -130.929    -180.000     -49.071      15.000      -3.271    A|182:CA=CB=CG=CD2 (LEU)
     130.957     180.000      49.043      15.000       3.270    B|104:CA=CB=CG=CD2 (LEU)
    -155.335     -90.000      65.335      20.000       3.267    A|186:CA=CB=CG=ND1 (HIS)
    -108.811     -60.000      48.811      15.000       3.254    B|12:N=CA=CB=CG (LEU)
    -108.511     -60.000      48.511      15.000       3.234    B|181:N=CA=CB=CG (GLU)
    -108.460     -60.000      48.460      15.000       3.231    B|206:CB=CG=CD=CE (LYS)
     108.205      60.000     -48.205      15.000      -3.214    A|234:CG=CD=CE=NZ (LYS)
    -131.885    -180.000     -48.115      15.000      -3.208    A|275:CA=CB=CG=CD (ARG)
      11.907      60.000      48.093      15.000       3.206    A|230:CB=CG=CD=CE (LYS)
    -131.965    -180.000     -48.035      15.000      -3.202    B|22:CG=CD=CE=NZ (LYS)
    -132.119    -180.000     -47.881      15.000      -3.192    B|9:N=CA=CB=CG (ARG)
    -132.137    -180.000     -47.863      15.000      -3.191    A|58:CA=CB=CG=CD2 (LEU)
    -132.240    -180.000     -47.760      15.000      -3.184    B|182:CA=CB=CG=CD2 (LEU)
    -132.540    -180.000     -47.460      15.000      -3.164    B|275:CA=CB=CG=CD (ARG)
    -107.439     -60.000      47.439      15.000       3.163    B|31:N=CA=CB=CG (LEU)
     132.711     180.000      47.289      15.000       3.153    A|94:CA=CB=CG=CD (GLU)
     133.596     180.000      46.404      15.000       3.094    A|122:CA=CB=CG=CD (LYS)
    -106.334     -60.000      46.334      15.000       3.089    B|41:CA=CB=CG=CD2 (LEU)
    -133.739    -180.000     -46.261      15.000      -3.084    A|37:CB=CG=CD=NE (ARG)
    -106.238     -60.000      46.238      15.000       3.083    B|181:CA=CB=CG=CD (GLU)
     133.793     180.000      46.207      15.000       3.080    B|94:CA=CB=CG=CD (GLU)
    -105.953     -60.000      45.953      15.000       3.064    A|209:N=CA=CB=CG (GLU)
    -134.180    -180.000     -45.820      15.000      -3.055    B|37:CB=CG=CD=NE (ARG)
    -105.820     -60.000      45.820      15.000       3.055    B|209:N=CA=CB=CG (GLU)
    -105.735     -60.000      45.735      15.000       3.049    A|41:CA=CB=CG=CD2 (LEU)
    -134.298    -180.000     -45.702      15.000      -3.047    A|12:N=CA=CB=CG (LEU)
    -105.643     -60.000      45.643      15.000       3.043    A|230:N=CA=CB=CG (LYS)
     134.492     180.000      45.508      15.000       3.034    A|16:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.126       0.020       6.283    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.197    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.062       0.020       3.075    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.837       3.880       1.043       0.200       5.216    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.895       3.860       0.965       0.200       4.825    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.328       3.270       0.942       0.200       4.709    A|185:C(THR)=A|186:O(HIS)
       2.514       3.440       0.926       0.200       4.632    B|222:O(PHE)=B|223:CB(MET)
       2.939       3.840       0.901       0.200       4.504    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.980       3.870       0.890       0.200       4.452    B|215:CB(LEU)=B|216:CA(PRO)
       2.584       3.470       0.886       0.200       4.430    B|218:O(GLU)=B|219:CB(THR)
       2.584       3.460       0.876       0.200       4.378    B|185:O=CG2 (THR)
       2.645       3.520       0.875       0.200       4.377    B|184:CG=NH1 (ARG)
       2.580       3.440       0.860       0.200       4.299    A|90:O=CG (PRO)
       2.183       3.040       0.857       0.200       4.283    B|219:O(THR)=B|222:O(PHE)
       2.993       3.840       0.847       0.200       4.234    B|89:CG(GLU)=B|90:CD(PRO)
       2.209       3.040       0.831       0.200       4.154    A|216:O(PRO)=A|217:O(GLU)
       2.446       3.270       0.824       0.200       4.119    A|90:O(PRO)=A|91:C(SER)
       3.081       3.880       0.799       0.200       3.993    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.790       3.570       0.780       0.200       3.898    B|18:CA(VAL)=B|19:CD(PRO)
       2.894       3.670       0.776       0.200       3.882    B|215:CB(LEU)=B|216:C(PRO)
       2.671       3.440       0.769       0.200       3.844    A|93:O(LEU)=A|94:CB(GLU)
       2.425       3.190       0.765       0.200       3.827    A|186:O(HIS)=A|187:CD(PRO)
       3.095       3.860       0.765       0.200       3.824    A|201:CG(LYS)=A|220:CE(MET)
       2.917       3.670       0.753       0.200       3.766    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.297       3.040       0.743       0.200       3.715    B|185:O(THR)=B|186:O(HIS)
       2.300       3.040       0.740       0.200       3.702    A|86:O(ASP)=A|89:O(GLU)
       2.850       3.590       0.740       0.200       3.700    B|111:CA=CD1 (LEU)
       2.851       3.590       0.739       0.200       3.697    A|111:CA=CD1 (LEU)
       2.805       3.540       0.735       0.200       3.675    B|122:CB=CE (LYS)
       2.187       2.920       0.733       0.200       3.666    A|186:N=O (HIS)
       3.128       3.860       0.732       0.200       3.659    A|215:CD2(LEU)=A|220:CG(MET)
       3.194       3.880       0.686       0.200       3.432    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.584       3.270       0.686       0.200       3.429    A|216:C(PRO)=A|217:O(GLU)
       3.200       3.870       0.670       0.200       3.352    B|186:CB(HIS)=B|187:CA(PRO)
       2.601       3.270       0.669       0.200       3.346    A|217:O(GLU)=A|218:C(GLU)
       2.925       3.590       0.665       0.200       3.323    A|247:CA=CD2 (LEU)
       3.176       3.840       0.664       0.200       3.319    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.930       3.590       0.660       0.200       3.298    A|289:CA=CD1 (LEU)
       2.732       3.390       0.658       0.200       3.292    B|57:C=CG2 (ILE)
       2.935       3.590       0.655       0.200       3.275    B|289:CA=CD1 (LEU)
       2.790       3.440       0.650       0.200       3.249    A|23:O(TYR)=A|85:CB(ASN)
       2.394       3.040       0.646       0.200       3.229    A|90:O(PRO)=A|91:O(SER)
       2.880       3.520       0.640       0.200       3.198    A|9:N(ARG)=A|10:CD(PRO)
       2.965       3.600       0.635       0.200       3.177    A|89:CA(GLU)=A|90:CA(PRO)
       3.186       3.820       0.634       0.200       3.169    A|215:CD2(LEU)=A|220:SD(MET)
       2.956       3.590       0.634       0.200       3.168    B|31:CA=CD2 (LEU)
       2.742       3.370       0.628       0.200       3.139    A|90:C=CG (PRO)
       2.414       3.040       0.626       0.200       3.130    B|214:O(SER)=B|215:O(LEU)
       2.895       3.520       0.625       0.200       3.124    B|9:N(ARG)=B|10:CD(PRO)
       3.221       3.840       0.619       0.200       3.096    B|86:CB(ASP)=B|90:CD(PRO)
       2.955       3.570       0.615       0.200       3.074    A|37:CA(ARG)=A|38:CD(PRO)
       2.977       3.590       0.613       0.200       3.065    B|12:CA=CD2 (LEU)
       2.659       3.270       0.611       0.200       3.054    A|86:O(ASP)=A|87:C(PRO)
       2.931       3.540       0.609       0.200       3.046    A|204:CG2(ILE)=A|205:N(GLN)
       2.216       2.820       0.604       0.200       3.018    A|217:O(GLU)=A|219:N(THR)
       2.767       3.370       0.603       0.200       3.015    A|90:C=CD (PRO)
       2.967       3.570       0.603       0.200       3.013    B|37:CA(ARG)=B|38:CD(PRO)
       2.968       3.570       0.602       0.200       3.010    A|109:CA(LEU)=A|110:CD(PRO)
       2.589       3.190       0.601       0.200       3.004    A|90:O=CB (PRO)
       2.939       3.540       0.601       0.200       3.004    A|230:CB=CE (LYS)
 

  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)
             5.72                B|178:O (GLU)        
             5.31                B|207:O (ILE)        
             4.85                B|207:C (ILE)        
             4.75                A|183:CB (SER)       
             4.68                B|207:CD1 (ILE)      
             4.65                A|183:OG (SER)       
             4.50                A|7:O (THR)          
             4.49                A|156:N (ASP)        
             4.42                B|156:N (ASP)        
             4.33                B|207:CG1 (ILE)      
             4.31                B|178:CB (GLU)       
             4.16                B|283:NZ (LYS)       
             4.13                A|283:NZ (LYS)       
             3.91                A|183:CA (SER)       
             3.80                B|207:CA (ILE)       
             3.51                B|178:C (GLU)        
             3.33                A|7:C (THR)          
             3.06                B|207:CB (ILE)       
 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
            97.99                B|35:CG (GLN)        
            97.99                A|35:CG (GLN)        
            94.74                B|154:CG2 (THR)      
            94.74                A|154:CG2 (THR)      
            90.95                A|234:CG (LYS)       
            90.95                B|234:CG (LYS)       
            89.95                B|35:OE1 (GLN)       
            89.95                A|35:OE1 (GLN)       
            89.38                B|177:NE2 (GLN)      
            89.38                A|177:NE2 (GLN)      
            88.19                A|177:OE1 (GLN)      
            88.19                B|177:OE1 (GLN)      
            87.65                A|104:CD1 (LEU)      
            87.65                B|104:CD1 (LEU)      
            86.76                B|22:CG (LYS)        
            86.76                A|22:CG (LYS)        
            86.31                A|104:CD2 (LEU)      
            86.31                B|104:CD2 (LEU)      
            86.05                B|260:CG (MET)       
            86.05                A|260:CG (MET)       
            85.42                B|154:OG1 (THR)      
            85.42                A|154:OG1 (THR)      
            83.54                B|26:OE2 (GLU)       
            83.54                A|26:OE2 (GLU)       
            83.34                A|234:CD (LYS)       
            83.34                B|234:CD (LYS)       
            78.49                B|181:OE1 (GLU)      
            78.49                A|181:OE1 (GLU)      
            78.27                B|26:OE1 (GLU)       
            78.27                A|26:OE1 (GLU)       
            78.05                B|260:CE (MET)       
            78.05                A|260:CE (MET)       
            77.80                B|22:CE (LYS)        
            77.80                A|22:CE (LYS)        
            71.54                B|178:OE2 (GLU)      
            70.69                A|35:NE2 (GLN)       
            70.69                B|35:NE2 (GLN)       
            68.49                B|178:CD (GLU)       
            62.92                B|178:OE1 (GLU)      
            62.29                A|183:O (SER)        
            61.84                A|234:CE (LYS)       
            61.84                B|234:CE (LYS)       
            60.07                A|181:CD (GLU)       
            60.07                B|181:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.067
        16.2     A|186:O(HIS)        
        16.1     A|186:C(HIS)        
        13.3     A|187:CD(PRO)       
        13.0     A|90:O(PRO)         
        12.6     A|217:O(GLU)        
        12.5     A|186:CA(HIS)       
        12.5     A|187:N(PRO)        
        12.2     A|90:CG(PRO)        
        11.2     B|222:O(PHE)        
        10.4     A|187:CA(PRO)       
        10.3     A|186:N(HIS)        
        10.2     A|185:C(THR)        
         9.8     B|215:CB(LEU)       
         9.6     B|90:CD(PRO)        
         9.4     A|89:CG(GLU)        
         8.9     A|215:CD2(LEU)      
         8.9     A|90:C(PRO)         
         8.8     A|86:N(ASP)         
         8.4     A|247:CD2(LEU)      
         8.3     B|185:O(THR)        
         8.0     B|155:C(TRP)        
         8.0     A|86:CA(ASP)        
         7.7     A|87:CB(PRO)        
         7.6     B|187:CA(PRO)       
         7.5     B|9:CA(ARG)         
         7.4     A|86:O(ASP)         
         7.3     B|215:CA(LEU)       
         7.2     B|218:O(GLU)        
         7.1     B|243:CG1(VAL)      
         6.8     B|86:CA(ASP)        
         6.8     B|218:N(GLU)        
         6.7     A|216:O(PRO)        
         6.7     A|90:CD(PRO)        
         6.7     B|186:CA(HIS)       
         6.6     A|187:C(PRO)        
         6.5     B|122:N(LYS)        
         6.4     B|216:CA(PRO)       
         6.4     A|91:C(SER)         
         6.2     A|91:O(SER)         
         6.2     B|223:CB(MET)       
         6.1     B|10:C(PRO)         
         6.1     A|216:C(PRO)        
         6.1     A|204:C(ILE)        
         6.1     A|109:CA(LEU)       
         6.0     A|93:O(LEU)         
         6.0     A|85:C(ASN)         
         5.9     B|184:CG(ARG)       
         5.9     B|89:CA(GLU)        
         5.9     B|219:O(THR)        
         5.8     B|204:C(ILE)        
         5.8     B|90:CA(PRO)        
         5.8     B|219:CB(THR)       
         5.7     A|90:CA(PRO)        
         5.7     A|38:CB(PRO)        
         5.7     B|122:CA(LYS)       
         5.6     B|247:CD1(LEU)      
         5.6     B|215:C(LEU)        
         5.6     A|9:CA(ARG)         
         5.6     A|58:CD2(LEU)       
         5.6     A|89:O(GLU)         
         5.5     A|87:C(PRO)         
         5.5     A|89:CA(GLU)        
         5.4     A|218:C(GLU)        
         5.4     B|186:O(HIS)        
         5.4     A|204:O(ILE)        
         5.4     A|205:CA(GLN)       
         5.4     A|10:CA(PRO)        
         5.3     B|93:O(LEU)         
         5.3     B|222:C(PHE)        
         5.3     B|10:CA(PRO)        
         5.3     B|86:C(ASP)         
         5.2     A|10:CD(PRO)        
         5.2     B|185:C(THR)        
         5.1     B|104:CD1(LEU)      
         5.1     B|218:C(GLU)        
         5.1     A|57:CG2(ILE)       
         5.1     A|94:CB(GLU)        
         5.1     B|122:CB(LYS)       
         5.0     B|218:CA(GLU)       
         5.0     B|185:CG2(THR)      
         4.9     A|205:N(GLN)        
         4.9     A|188:N(VAL)        
         4.9     A|10:C(PRO)         
         4.9     B|205:N(GLN)        
         4.8     B|155:CA(TRP)       
         4.8     B|57:CG2(ILE)       
         4.8     A|185:O(THR)        
         4.8     B|18:CA(VAL)        
         4.8     A|84:C(VAL)         
         4.7     A|219:N(THR)        
         4.7     A|204:CG2(ILE)      
         4.7     A|215:CA(LEU)       
         4.7     B|87:CA(PRO)        
         4.7     B|186:C(HIS)        
         4.7     A|104:CD2(LEU)      
         4.7     B|10:CD(PRO)        
         4.6     B|188:CA(VAL)       
         4.6     B|86:N(ASP)         
         4.6     A|87:CA(PRO)        
         4.6     A|242:C(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
