 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.548      2836.10       0.601
     ANGL bond angles (degs)        6406       2.000        1.35       0.846      9162.50       1.430
     TORS split-harmonic tors       1049       0.000       23.32       1.490         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.32                  3201.67       3.052
     TRIG.onal planes (angs)         110       2.000      0.0097       0.486        52.04       0.473
     PLAN general plane (angs)       666       5.000      0.0179       0.896      2673.43       4.014
     BCORrelations (angs*2)         4718      20.000       1.560       0.266      6689.55       1.418
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5196       4.000                             34965.04
     CHIRAL (gelly semiharmon)       584       5.000                                24.15
     SIM similarity restraint for NCS and/or TARGET                               6736.30
     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:         9 bond angles.  Worst is     6.9 sigs    92.34 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.0 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     2.84 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0107         1.353  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.433       1.336      -0.097       0.023      -4.215    A|185:C(THR)=A|186:N(HIS)
       1.704       1.495      -0.209       0.050      -4.190    B|187:CB=CG (PRO)
       1.638       1.506      -0.132       0.039      -3.390    A|187:CB=CG (PRO)
       1.590       1.524      -0.066       0.020      -3.299    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      92.341     111.000      18.659       2.700       6.911    A|186:N=CA=C (HIS)
      93.616     111.000      17.384       2.700       6.438    B|218:N=CA=C (GLU)
      95.112     111.000      15.888       2.700       5.885    A|86:N=CA=C (ASP)
     132.640     117.100     -15.540       2.800      -5.550    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     102.069     113.400      11.331       2.200       5.150    B|9:CA=CB=CG (ARG)
     124.722     111.000     -13.722       2.700      -5.082    B|122:N=CA=C (LYS)
     134.389     121.700     -12.689       2.500      -5.076    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.375     121.700     -12.675       2.500      -5.070    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     134.203     121.700     -12.503       2.500      -5.001    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.727     111.000      13.273       2.700       4.916    B|222:N=CA=C (PHE)
     133.692     121.700     -11.992       2.500      -4.797    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     112.240     121.100       8.860       1.900       4.663    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.601     110.400      -9.201       2.000      -4.600    B|89:CB=CA=C (GLU)
     100.415     112.100      11.685       2.600       4.494    A|90:N=CA=C (PRO)
      99.150     111.000      11.850       2.700       4.389    B|155:N=CA=C (TRP)
     123.608     110.500     -13.108       3.000      -4.369    B|104:CD1=CG=CD2 (LEU)
     123.387     112.100     -11.287       2.600      -4.341    A|87:N=CA=C (PRO)
     137.392     127.000     -10.392       2.400      -4.330    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.646     111.000     -11.646       2.700      -4.313    B|86:N=CA=C (ASP)
     118.354     110.600      -7.754       1.800      -4.308    A|9:N=CA=CB (ARG)
     132.418     121.700     -10.718       2.500      -4.287    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     128.454     117.100     -11.354       2.800      -4.055    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.531     121.700      -9.831       2.500      -3.932    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      99.127     103.800       4.673       1.200       3.894    A|187:CG=CD=N (PRO)
     121.269     111.000     -10.269       2.700      -3.803    A|147:N=CA=C (LYS)
     102.220     112.100       9.880       2.600       3.800    A|216:N=CA=C (PRO)
     131.105     121.700      -9.405       2.500      -3.762    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.096     111.000     -10.096       2.700      -3.739    B|147:N=CA=C (LYS)
     130.971     121.700      -9.271       2.500      -3.709    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.945     121.700      -9.245       2.500      -3.698    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     117.515     110.400      -7.115       2.000      -3.557    B|217:CB=CA=C (GLU)
     130.588     121.700      -8.888       2.500      -3.555    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     123.252     115.300      -7.952       2.300      -3.458    B|215:CA=CB=CG (LEU)
      99.158     103.300       4.142       1.200       3.451    B|90:N=CA=CB (PRO)
     130.296     121.700      -8.596       2.500      -3.438    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     116.776     110.600      -6.176       1.800      -3.431    B|89:N=CA=CB (GLU)
     129.432     122.300      -7.132       2.100      -3.396    B|87:C(PRO)=B|88:N(GLY)=B|88:CA(GLY)
     126.456     117.100      -9.356       2.800      -3.341    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     104.597     110.600       6.003       1.800       3.335    B|205:N=CA=CB (GLN)
     130.024     121.700      -8.324       2.500      -3.330    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     129.999     121.700      -8.299       2.500      -3.320    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     126.394     117.100      -9.294       2.800      -3.319    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.868     121.700      -8.168       2.500      -3.267    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     129.792     121.700      -8.092       2.500      -3.237    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     104.776     110.600       5.824       1.800       3.235    A|205:N=CA=CB (GLN)
     113.545     120.600       7.055       2.200       3.207    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      99.486     103.300       3.814       1.200       3.178    B|187:N=CA=CB (PRO)
      99.112     102.600       3.488       1.100       3.171    A|187:N=CA=CB (PRO)
     129.610     121.700      -7.910       2.500      -3.164    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     122.726     114.200      -8.526       2.700      -3.158    A|89:CB=CG=CD (GLU)
     102.512     111.000       8.488       2.700       3.144    B|185:N=CA=C (THR)
     129.549     121.700      -7.849       2.500      -3.140    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     129.535     121.700      -7.835       2.500      -3.134    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     116.230     110.300      -5.930       1.900      -3.121    A|154:N=CA=CB (THR)
     129.501     121.700      -7.801       2.500      -3.120    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     129.471     121.700      -7.771       2.500      -3.108    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     120.208     113.400      -6.808       2.200      -3.095    A|9:CA=CB=CG (ARG)
     120.208     113.400      -6.808       2.200      -3.094    A|234:CA=CB=CG (LYS)
     129.335     121.700      -7.635       2.500      -3.054    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     119.232     111.000      -8.232       2.700      -3.049    A|239:N=CA=C (ASN)
     115.969     110.200      -5.769       1.900      -3.036    B|215:CB=CA=C (LEU)
     125.602     117.100      -8.502       2.800      -3.036    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     116.114     111.000      -5.114       1.700      -3.008    B|104:CB=CG=CD1 (LEU)
     119.117     111.000      -8.117       2.700      -3.006    B|239:N=CA=C (ASN)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.365      90.000      85.635      20.000       4.282    B|81:CA=CB=CG=CD1 (PHE)
       7.503      90.000      82.497      20.000       4.125    A|81:CA=CB=CG=CD1 (PHE)
       9.880      90.000      80.120      20.000       4.006    B|53:CA=CB=CG=CD1 (TRP)
    -119.634     -60.000      59.634      15.000       3.976    B|184:CB=CG=CD=NE (ARG)
     119.626      60.000     -59.626      15.000      -3.975    A|289:CA=CB=CG=CD2 (LEU)
      10.590      90.000      79.410      20.000       3.970    A|53:CA=CB=CG=CD1 (TRP)
     119.504      60.000     -59.504      15.000      -3.967    B|289:CA=CB=CG=CD2 (LEU)
     120.728     180.000      59.272      15.000       3.951    B|217:N=CA=CB=CG (GLU)
       2.823      60.000      57.177      15.000       3.812    B|215:N=CA=CB=CG (LEU)
      13.845      90.000      76.155      20.000       3.808    A|139:CA=CB=CG=CD1 (TYR)
      14.238      90.000      75.762      20.000       3.788    B|139:CA=CB=CG=CD1 (TYR)
     124.095     180.000      55.905      15.000       3.727    B|57:N=CA=CB=CG2 (ILE)
     115.824      60.000     -55.824      15.000      -3.722    B|154:N=CA=CB=CG2 (THR)
    -124.342    -180.000     -55.658      15.000      -3.711    B|287:N=CA=CB=SG (CYS)
    -125.057    -180.000     -54.943      15.000      -3.663    A|287:N=CA=CB=SG (CYS)
    -114.846     -60.000      54.846      15.000       3.656    A|220:N=CA=CB=CG (MET)
     125.408     180.000      54.592      15.000       3.639    B|220:CA=CB=CG=SD (MET)
    -126.037    -180.000     -53.963      15.000      -3.598    A|106:CA=CB=CG=CD (LYS)
    -113.865     -60.000      53.865      15.000       3.591    A|223:N=CA=CB=CG (MET)
     126.205     180.000      53.795      15.000       3.586    B|217:CA=CB=CG=CD (GLU)
     113.356      60.000     -53.356      15.000      -3.557    A|204:CA=CB=CG1=CD1 (ILE)
    -113.310     -60.000      53.310      15.000       3.554    A|181:N=CA=CB=CG (GLU)
     126.891     180.000      53.109      15.000       3.541    A|111:CA=CB=CG=CD2 (LEU)
     126.988     180.000      53.012      15.000       3.534    B|111:CA=CB=CG=CD2 (LEU)
    -127.028    -180.000     -52.972      15.000      -3.531    A|289:N=CA=CB=CG (LEU)
    -112.941     -60.000      52.941      15.000       3.529    A|93:CA=CB=CG=CD2 (LEU)
    -127.526    -180.000     -52.474      15.000      -3.498    B|289:N=CA=CB=CG (LEU)
     111.599      60.000     -51.599      15.000      -3.440    B|260:CA=CB=CG=SD (MET)
    -128.771    -180.000     -51.229      15.000      -3.415    B|242:N=CA=CB=CG2 (THR)
    -129.912    -180.000     -50.088      15.000      -3.339    A|60:N=CA=CB=CG (MET)
     130.223     180.000      49.777      15.000       3.318    B|104:CA=CB=CG=CD2 (LEU)
    -109.716     -60.000      49.716      15.000       3.314    A|184:CB=CG=CD=NE (ARG)
    -130.306    -180.000     -49.694      15.000      -3.313    B|60:N=CA=CB=CG (MET)
     109.656      60.000     -49.656      15.000      -3.310    A|234:CG=CD=CE=NZ (LYS)
    -109.485     -60.000      49.485      15.000       3.299    A|206:CB=CG=CD=CE (LYS)
    -130.649    -180.000     -49.351      15.000      -3.290    B|22:CG=CD=CE=NZ (LYS)
    -155.737     -90.000      65.737      20.000       3.287    A|186:CA=CB=CG=ND1 (HIS)
    -131.203    -180.000     -48.797      15.000      -3.253    A|182:CA=CB=CG=CD2 (LEU)
    -108.753     -60.000      48.753      15.000       3.250    B|181:N=CA=CB=CG (GLU)
    -108.573     -60.000      48.573      15.000       3.238    B|206:CB=CG=CD=CE (LYS)
    -108.487     -60.000      48.487      15.000       3.232    B|12:N=CA=CB=CG (LEU)
    -131.797    -180.000     -48.203      15.000      -3.214    A|275:CA=CB=CG=CD (ARG)
    -132.246    -180.000     -47.754      15.000      -3.184    B|182:CA=CB=CG=CD2 (LEU)
      12.347      60.000      47.653      15.000       3.177    A|230:CB=CG=CD=CE (LYS)
    -132.474    -180.000     -47.526      15.000      -3.168    B|275:CA=CB=CG=CD (ARG)
     132.919     180.000      47.081      15.000       3.139    A|122:CA=CB=CG=CD (LYS)
    -107.055     -60.000      47.055      15.000       3.137    B|31:N=CA=CB=CG (LEU)
     133.079     180.000      46.921      15.000       3.128    A|94:CA=CB=CG=CD (GLU)
    -133.230    -180.000     -46.770      15.000      -3.118    A|37:CB=CG=CD=NE (ARG)
    -133.378    -180.000     -46.622      15.000      -3.108    B|9:N=CA=CB=CG (ARG)
    -133.779    -180.000     -46.221      15.000      -3.081    B|37:CB=CG=CD=NE (ARG)
    -106.206     -60.000      46.206      15.000       3.080    B|41:CA=CB=CG=CD2 (LEU)
    -133.830    -180.000     -46.170      15.000      -3.078    A|58:CA=CB=CG=CD2 (LEU)
     133.856     180.000      46.144      15.000       3.076    A|16:CG=CD=CE=NZ (LYS)
    -106.082     -60.000      46.082      15.000       3.072    B|181:CA=CB=CG=CD (GLU)
    -133.982    -180.000     -46.018      15.000      -3.068    A|12:N=CA=CB=CG (LEU)
    -105.974     -60.000      45.974      15.000       3.065    A|230:N=CA=CB=CG (LYS)
     134.114     180.000      45.886      15.000       3.059    B|94:CA=CB=CG=CD (GLU)
    -105.863     -60.000      45.863      15.000       3.058    A|209:N=CA=CB=CG (GLU)
    -105.765     -60.000      45.765      15.000       3.051    A|41:CA=CB=CG=CD2 (LEU)
    -105.577     -60.000      45.577      15.000       3.038    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
       0.121       0.020       6.047    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
       2.842       3.880       1.038       0.200       5.188    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.892       3.860       0.968       0.200       4.841    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.320       3.270       0.950       0.200       4.752    A|185:C(THR)=A|186:O(HIS)
       2.902       3.840       0.938       0.200       4.692    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.518       3.440       0.922       0.200       4.611    B|222:O(PHE)=B|223:CB(MET)
       2.964       3.870       0.906       0.200       4.532    B|215:CB(LEU)=B|216:CA(PRO)
       2.579       3.460       0.881       0.200       4.407    B|185:O=CG2 (THR)
       2.639       3.520       0.881       0.200       4.403    B|184:CG=NH1 (ARG)
       2.600       3.470       0.870       0.200       4.348    B|218:O(GLU)=B|219:CB(THR)
       2.198       3.040       0.842       0.200       4.208    B|219:O(THR)=B|222:O(PHE)
       2.434       3.270       0.836       0.200       4.180    A|90:O(PRO)=A|91:C(SER)
       2.205       3.040       0.835       0.200       4.175    A|216:O(PRO)=A|217:O(GLU)
       3.013       3.840       0.827       0.200       4.137    B|89:CG(GLU)=B|90:CD(PRO)
       2.395       3.190       0.795       0.200       3.974    A|186:O(HIS)=A|187:CD(PRO)
       2.886       3.670       0.784       0.200       3.918    B|215:CB(LEU)=B|216:C(PRO)
       3.097       3.880       0.783       0.200       3.917    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.669       3.440       0.771       0.200       3.853    A|93:O(LEU)=A|94:CB(GLU)
       2.674       3.440       0.766       0.200       3.828    A|90:O=CG (PRO)
       2.810       3.570       0.760       0.200       3.802    B|18:CA(VAL)=B|19:CD(PRO)
       2.844       3.590       0.746       0.200       3.729    B|111:CA=CD1 (LEU)
       3.115       3.860       0.745       0.200       3.723    A|201:CG(LYS)=A|220:CE(MET)
       2.298       3.040       0.742       0.200       3.712    B|185:O(THR)=B|186:O(HIS)
       3.119       3.860       0.741       0.200       3.707    A|215:CD2(LEU)=A|220:CG(MET)
       2.851       3.590       0.739       0.200       3.697    A|111:CA=CD1 (LEU)
       2.804       3.540       0.736       0.200       3.681    B|122:CB=CE (LYS)
       2.199       2.920       0.721       0.200       3.604    A|186:N=O (HIS)
       2.957       3.670       0.713       0.200       3.563    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.332       3.040       0.708       0.200       3.538    A|86:O(ASP)=A|89:O(GLU)
       2.572       3.270       0.698       0.200       3.489    A|216:C(PRO)=A|217:O(GLU)
       3.200       3.880       0.680       0.200       3.398    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.913       3.590       0.677       0.200       3.387    A|247:CA=CD2 (LEU)
       2.606       3.270       0.664       0.200       3.319    A|217:O(GLU)=A|218:C(GLU)
       3.211       3.870       0.659       0.200       3.295    B|186:CB(HIS)=B|187:CA(PRO)
       2.731       3.390       0.659       0.200       3.295    B|57:C=CG2 (ILE)
       2.932       3.590       0.658       0.200       3.288    A|289:CA=CD1 (LEU)
       2.932       3.590       0.658       0.200       3.288    B|289:CA=CD1 (LEU)
       3.173       3.820       0.647       0.200       3.233    A|215:CD2(LEU)=A|220:SD(MET)
       2.394       3.040       0.646       0.200       3.228    A|90:O(PRO)=A|91:O(SER)
       2.796       3.440       0.644       0.200       3.218    A|23:O(TYR)=A|85:CB(ASN)
       2.950       3.590       0.640       0.200       3.202    B|31:CA=CD2 (LEU)
       3.202       3.840       0.638       0.200       3.192    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.896       3.520       0.624       0.200       3.119    A|9:N(ARG)=A|10:CD(PRO)
       2.978       3.590       0.612       0.200       3.062    B|12:CA=CD2 (LEU)
       3.230       3.840       0.610       0.200       3.052    B|86:CB(ASP)=B|90:CD(PRO)
       2.216       2.820       0.604       0.200       3.021    A|217:O(GLU)=A|219:N(THR)
       2.967       3.570       0.603       0.200       3.013    A|37:CA(ARG)=A|38:CD(PRO)
       2.969       3.570       0.601       0.200       3.006    A|109:CA(LEU)=A|110:CD(PRO)
       2.940       3.540       0.600       0.200       3.001    A|230:CB=CE (LYS)
 

  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)
             5.64                B|178:O (GLU)        
             5.26                B|207:O (ILE)        
             4.75                A|183:CB (SER)       
             4.71                B|207:C (ILE)        
             4.70                B|207:CD1 (ILE)      
             4.68                A|7:O (THR)          
             4.61                A|183:OG (SER)       
             4.50                A|156:N (ASP)        
             4.43                B|156:N (ASP)        
             4.42                B|207:CG1 (ILE)      
             4.31                B|178:CB (GLU)       
             3.96                A|183:CA (SER)       
             3.83                A|283:NZ (LYS)       
             3.82                B|283:NZ (LYS)       
             3.70                B|207:CA (ILE)       
             3.55                B|178:C (GLU)        
             3.36                A|7:C (THR)          
             3.00                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
            97.93                B|35:CG (GLN)        
            97.93                A|35:CG (GLN)        
            94.70                B|154:CG2 (THR)      
            94.70                A|154:CG2 (THR)      
            90.77                A|234:CG (LYS)       
            90.77                B|234:CG (LYS)       
            89.96                B|35:OE1 (GLN)       
            89.96                A|35:OE1 (GLN)       
            89.25                A|177:NE2 (GLN)      
            89.25                B|177:NE2 (GLN)      
            88.01                B|177:OE1 (GLN)      
            88.01                A|177:OE1 (GLN)      
            87.75                A|104:CD1 (LEU)      
            87.75                B|104:CD1 (LEU)      
            86.60                B|22:CG (LYS)        
            86.60                A|22:CG (LYS)        
            86.28                A|104:CD2 (LEU)      
            86.28                B|104:CD2 (LEU)      
            86.05                A|260:CG (MET)       
            86.05                B|260:CG (MET)       
            85.50                A|154:OG1 (THR)      
            85.50                B|154:OG1 (THR)      
            83.58                B|26:OE2 (GLU)       
            83.58                A|26:OE2 (GLU)       
            83.50                A|234:CD (LYS)       
            83.50                B|234:CD (LYS)       
            78.25                B|26:OE1 (GLU)       
            78.25                A|26:OE1 (GLU)       
            78.10                A|260:CE (MET)       
            78.10                B|260:CE (MET)       
            77.69                A|181:OE1 (GLU)      
            77.69                B|181:OE1 (GLU)      
            76.55                B|22:CE (LYS)        
            76.55                A|22:CE (LYS)        
            71.45                B|178:OE2 (GLU)      
            70.71                B|35:NE2 (GLN)       
            70.71                A|35:NE2 (GLN)       
            68.42                B|178:CD (GLU)       
            62.89                B|178:OE1 (GLU)      
            61.80                A|183:O (SER)        
            61.52                A|234:CE (LYS)       
            61.52                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.055
        16.4     A|186:O(HIS)        
        15.9     A|186:C(HIS)        
        13.2     A|187:CD(PRO)       
        12.6     A|217:O(GLU)        
        12.4     A|187:N(PRO)        
        12.1     A|90:O(PRO)         
        12.0     A|186:CA(HIS)       
        11.2     A|90:CG(PRO)        
        10.9     B|222:O(PHE)        
        10.1     A|185:C(THR)        
        10.0     B|215:CB(LEU)       
         9.9     A|187:CA(PRO)       
         9.8     A|186:N(HIS)        
         9.7     A|89:CG(GLU)        
         9.1     B|90:CD(PRO)        
         9.1     A|86:N(ASP)         
         8.9     A|215:CD2(LEU)      
         8.5     A|247:CD2(LEU)      
         8.3     B|185:O(THR)        
         8.3     A|86:CA(ASP)        
         8.2     A|90:C(PRO)         
         7.9     B|155:C(TRP)        
         7.6     A|87:CB(PRO)        
         7.4     B|215:CA(LEU)       
         7.3     B|187:CA(PRO)       
         7.1     B|186:CA(HIS)       
         7.1     B|243:CG1(VAL)      
         7.0     B|9:CA(ARG)         
         6.9     B|218:O(GLU)        
         6.9     B|86:CA(ASP)        
         6.8     A|86:O(ASP)         
         6.8     A|216:O(PRO)        
         6.8     B|218:N(GLU)        
         6.7     A|187:C(PRO)        
         6.7     B|216:CA(PRO)       
         6.7     A|91:C(SER)         
         6.4     A|90:CD(PRO)        
         6.4     A|85:C(ASN)         
         6.3     B|122:N(LYS)        
         6.3     A|91:O(SER)         
         6.2     B|223:CB(MET)       
         6.1     A|216:C(PRO)        
         6.1     A|109:CA(LEU)       
         6.0     A|93:O(LEU)         
         6.0     B|184:CG(ARG)       
         6.0     B|10:C(PRO)         
         6.0     A|204:C(ILE)        
         5.8     B|219:O(THR)        
         5.7     B|204:C(ILE)        
         5.7     B|89:CA(GLU)        
         5.6     A|9:CA(ARG)         
         5.6     B|219:CB(THR)       
         5.6     B|247:CD1(LEU)      
         5.6     A|58:CD2(LEU)       
         5.5     A|10:CA(PRO)        
         5.5     B|122:CA(LYS)       
         5.4     B|86:C(ASP)         
         5.4     A|218:C(GLU)        
         5.3     B|10:CA(PRO)        
         5.3     A|87:C(PRO)         
         5.3     B|90:CA(PRO)        
         5.3     B|215:C(LEU)        
         5.3     A|90:CA(PRO)        
         5.3     A|89:O(GLU)         
         5.2     B|222:C(PHE)        
         5.2     B|104:CD1(LEU)      
         5.1     B|186:O(HIS)        
         5.1     A|10:C(PRO)         
         5.1     B|185:C(THR)        
         5.1     B|122:CB(LYS)       
         5.1     B|185:CG2(THR)      
         5.1     A|94:CB(GLU)        
         5.0     B|218:C(GLU)        
         5.0     A|185:O(THR)        
         5.0     B|218:CA(GLU)       
         5.0     A|89:CA(GLU)        
         4.9     A|205:CA(GLN)       
         4.9     A|204:O(ILE)        
         4.9     A|188:N(VAL)        
         4.9     A|10:CD(PRO)        
         4.9     A|38:CB(PRO)        
         4.9     B|93:O(LEU)         
         4.8     A|57:CG2(ILE)       
         4.8     A|87:CA(PRO)        
         4.7     B|186:C(HIS)        
         4.7     A|219:N(THR)        
         4.7     B|155:CA(TRP)       
         4.7     B|57:CG2(ILE)       
         4.6     B|109:CA(LEU)       
         4.6     A|84:C(VAL)         
         4.6     A|215:CA(LEU)       
         4.6     A|104:CD2(LEU)      
         4.6     B|184:NH1(ARG)      
         4.5     B|93:C(LEU)         
         4.5     B|18:CA(VAL)        
         4.5     B|188:CA(VAL)       
         4.5     B|86:N(ASP)         
         4.4     B|205:N(GLN)        
         4.4     B|87:CA(PRO)        
         4.4     A|204:CG2(ILE)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
