 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.547      2818.31       0.597
     ANGL bond angles (degs)        6406       2.000        1.38       0.860      9474.86       1.479
     TORS split-harmonic tors       1049       0.000       23.39       1.495         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.39                  3223.63       3.073
     TRIG.onal planes (angs)         110       2.000      0.0090       0.451        44.81       0.407
     PLAN general plane (angs)       666       5.000      0.0187       0.933      2901.53       4.357
     BCORrelations (angs*2)         4718      20.000       1.547       0.264      6574.93       1.394
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5220       4.000                             35818.54
     CHIRAL (gelly semiharmon)       584       5.000                                30.76
     SIM similarity restraint for NCS and/or TARGET                               6786.68
     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                           3.51 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         9 bond angles.  Worst is     7.3 sigs    91.27 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.6 sigs     0.13 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     5.7 sigs     2.31 Angs A|90:O=CG (PRO)

 Weighted rms      0.0107         1.376  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.435       1.336      -0.099       0.023      -4.320    A|185:C(THR)=A|186:N(HIS)
       1.414       1.468       0.054       0.017       3.169    B|90:N=CA (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.275     111.000      19.725       2.700       7.306    A|186:N=CA=C (HIS)
      98.258     113.400      15.142       2.200       6.883    B|9:CA=CB=CG (ARG)
      93.613     111.000      17.387       2.700       6.440    B|218:N=CA=C (GLU)
     136.248     121.700     -14.548       2.500      -5.819    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.161     110.600      -9.561       1.800      -5.312    B|89:N=CA=CB (GLU)
     131.595     117.100     -14.495       2.800      -5.177    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     134.497     121.700     -12.797       2.500      -5.119    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     124.768     111.000     -13.768       2.700      -5.099    B|122:N=CA=C (LYS)
     139.004     127.000     -12.004       2.400      -5.002    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      97.924     111.000      13.076       2.700       4.843    B|222:N=CA=C (PHE)
      98.053     111.000      12.947       2.700       4.795    A|86:N=CA=C (ASP)
      99.864     112.100      12.236       2.600       4.706    A|90:N=CA=C (PRO)
     123.496     111.000     -12.496       2.700      -4.628    B|86:N=CA=C (ASP)
     133.256     121.700     -11.556       2.500      -4.622    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.262     111.000      11.738       2.700       4.347    B|155:N=CA=C (TRP)
     102.720     111.800       9.080       2.100       4.324    B|9:CG=CD=NE (ARG)
     129.136     117.100     -12.036       2.800      -4.299    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     132.410     121.700     -10.710       2.500      -4.284    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     102.893     110.600       7.707       1.800       4.281    A|205:N=CA=CB (GLN)
     132.355     121.700     -10.655       2.500      -4.262    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.147     110.500     -12.647       3.000      -4.216    B|104:CD1=CG=CD2 (LEU)
     103.059     110.600       7.541       1.800       4.189    B|205:N=CA=CB (GLN)
     132.019     121.700     -10.319       2.500      -4.128    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     103.440     110.600       7.160       1.800       3.978    B|94:N=CA=CB (GLU)
     101.820     112.100      10.280       2.600       3.954    A|216:N=CA=C (PRO)
     131.406     121.700      -9.706       2.500      -3.882    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     121.361     111.000     -10.361       2.700      -3.837    A|147:N=CA=C (LYS)
     131.228     121.700      -9.528       2.500      -3.811    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     117.390     110.200      -7.190       1.900      -3.784    B|215:CB=CA=C (LEU)
     131.133     121.700      -9.433       2.500      -3.773    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     112.180     120.100       7.920       2.100       3.771    A|186:CA=C=O (HIS)
     117.350     110.600      -6.750       1.800      -3.750    A|9:N=CA=CB (ARG)
     131.074     121.700      -9.374       2.500      -3.749    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.032     121.700      -9.332       2.500      -3.733    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     112.394     120.600       8.206       2.200       3.730    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     131.010     121.700      -9.310       2.500      -3.724    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     101.040     111.000       9.960       2.700       3.689    B|185:N=CA=C (THR)
     120.777     111.000      -9.777       2.700      -3.621    B|147:N=CA=C (LYS)
     130.734     121.700      -9.034       2.500      -3.613    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     106.573     111.500       4.927       1.400       3.519    A|187:CA=N=CD (PRO)
     126.937     117.100      -9.837       2.800      -3.513    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     130.431     121.700      -8.731       2.500      -3.492    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     130.388     121.700      -8.688       2.500      -3.475    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     120.924     113.400      -7.524       2.200      -3.420    B|89:CA=CB=CG (GLU)
     106.935     111.700       4.765       1.400       3.404    B|90:CA=N=CD (PRO)
     120.810     113.400      -7.410       2.200      -3.368    A|234:CA=CB=CG (LYS)
     120.822     112.100      -8.722       2.600      -3.355    A|87:N=CA=C (PRO)
      97.780     104.000       6.220       1.900       3.274    A|90:CA=CB=CG (PRO)
     122.807     115.300      -7.507       2.300      -3.264    B|215:CA=CB=CG (LEU)
     129.792     121.700      -8.092       2.500      -3.237    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.477     111.000      -5.477       1.700      -3.222    B|104:CB=CG=CD1 (LEU)
     129.730     121.700      -8.030       2.500      -3.212    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     104.049     110.400       6.351       2.000       3.176    A|89:CB=CA=C (GLU)
     129.591     121.700      -7.891       2.500      -3.156    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     124.025     119.300      -4.725       1.500      -3.150    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     124.119     117.200      -6.919       2.200      -3.145    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     119.896     111.600      -8.296       2.700      -3.073    B|7:CB=CA=C (THR)
     104.332     112.000       7.668       2.500       3.067    A|90:CB=CA=C (PRO)
      99.242     102.600       3.358       1.100       3.053    A|187:N=CA=CB (PRO)
     116.098     110.300      -5.798       1.900      -3.052    A|154:N=CA=CB (THR)
     119.207     111.000      -8.207       2.700      -3.040    A|239:N=CA=C (ASN)
     125.597     117.100      -8.497       2.800      -3.035    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.265     121.700      -7.565       2.500      -3.026    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     125.511     117.100      -8.411       2.800      -3.004    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.879      90.000      85.121      20.000       4.256    B|81:CA=CB=CG=CD1 (PHE)
       6.837      90.000      83.163      20.000       4.158    A|81:CA=CB=CG=CD1 (PHE)
       9.504      90.000      80.496      20.000       4.025    B|53:CA=CB=CG=CD1 (TRP)
      10.345      90.000      79.655      20.000       3.983    A|53:CA=CB=CG=CD1 (TRP)
    -119.703     -60.000      59.703      15.000       3.980    A|223:N=CA=CB=CG (MET)
     121.258     180.000      58.742      15.000       3.916    A|289:CA=CB=CG=CD2 (LEU)
    -118.720     -60.000      58.720      15.000       3.915    B|184:CB=CG=CD=NE (ARG)
     122.292     180.000      57.708      15.000       3.847    B|289:CA=CB=CG=CD2 (LEU)
     117.689      60.000     -57.689      15.000      -3.846    B|217:N=CA=CB=CG (GLU)
     117.512      60.000     -57.512      15.000      -3.834    B|154:N=CA=CB=CG2 (THR)
      13.527      90.000      76.473      20.000       3.824    A|139:CA=CB=CG=CD1 (TYR)
     122.772     180.000      57.228      15.000       3.815    B|57:N=CA=CB=CG2 (ILE)
      14.222      90.000      75.778      20.000       3.789    B|139:CA=CB=CG=CD1 (TYR)
     123.302     180.000      56.698      15.000       3.780    B|220:CA=CB=CG=SD (MET)
    -124.715    -180.000     -55.285      15.000      -3.686    B|287:N=CA=CB=SG (CYS)
     115.248      60.000     -55.248      15.000      -3.683    B|260:CA=CB=CG=SD (MET)
    -115.220     -60.000      55.220      15.000       3.681    A|181:N=CA=CB=CG (GLU)
    -125.577    -180.000     -54.423      15.000      -3.628    A|287:N=CA=CB=SG (CYS)
    -125.729    -180.000     -54.271      15.000      -3.618    A|106:CA=CB=CG=CD (LYS)
    -114.162     -60.000      54.162      15.000       3.611    A|220:N=CA=CB=CG (MET)
     126.294     180.000      53.706      15.000       3.580    A|111:CA=CB=CG=CD2 (LEU)
    -113.262     -60.000      53.262      15.000       3.551    A|93:CA=CB=CG=CD2 (LEU)
     126.781     180.000      53.219      15.000       3.548    B|111:CA=CB=CG=CD2 (LEU)
       6.830      60.000      53.170      15.000       3.545    B|215:N=CA=CB=CG (LEU)
     127.493     180.000      52.507      15.000       3.500    B|217:CA=CB=CG=CD (GLU)
    -127.540    -180.000     -52.460      15.000      -3.497    A|289:N=CA=CB=CG (LEU)
    -127.986    -180.000     -52.014      15.000      -3.468    B|289:N=CA=CB=CG (LEU)
    -128.595    -180.000     -51.405      15.000      -3.427    A|58:CA=CB=CG=CD2 (LEU)
    -128.945    -180.000     -51.055      15.000      -3.404    B|242:N=CA=CB=CG2 (THR)
    -129.106    -180.000     -50.894      15.000      -3.393    B|9:N=CA=CB=CG (ARG)
    -110.868     -60.000      50.868      15.000       3.391    A|184:CB=CG=CD=NE (ARG)
     110.026      60.000     -50.026      15.000      -3.335    A|204:CA=CB=CG1=CD1 (ILE)
    -130.335    -180.000     -49.665      15.000      -3.311    A|182:CA=CB=CG=CD2 (LEU)
    -130.477    -180.000     -49.523      15.000      -3.302    A|60:N=CA=CB=CG (MET)
    -109.496     -60.000      49.496      15.000       3.300    A|206:CB=CG=CD=CE (LYS)
    -109.496     -60.000      49.496      15.000       3.300    B|12:N=CA=CB=CG (LEU)
    -130.869    -180.000     -49.131      15.000      -3.275    B|60:N=CA=CB=CG (MET)
      11.324      60.000      48.676      15.000       3.245    A|230:CB=CG=CD=CE (LYS)
    -154.878     -90.000      64.878      20.000       3.244    A|186:CA=CB=CG=ND1 (HIS)
    -108.412     -60.000      48.412      15.000       3.227    B|31:N=CA=CB=CG (LEU)
    -108.321     -60.000      48.321      15.000       3.221    B|206:CB=CG=CD=CE (LYS)
    -131.693    -180.000     -48.307      15.000      -3.220    A|275:CA=CB=CG=CD (ARG)
    -108.146     -60.000      48.146      15.000       3.210    B|181:N=CA=CB=CG (GLU)
    -132.227    -180.000     -47.773      15.000      -3.185    B|182:CA=CB=CG=CD2 (LEU)
     132.237     180.000      47.763      15.000       3.184    A|94:CA=CB=CG=CD (GLU)
    -132.678    -180.000     -47.322      15.000      -3.155    B|275:CA=CB=CG=CD (ARG)
     132.854     180.000      47.146      15.000       3.143    B|104:CA=CB=CG=CD2 (LEU)
     133.371     180.000      46.629      15.000       3.109    A|204:N=CA=CB=CG2 (ILE)
     133.388     180.000      46.612      15.000       3.107    B|94:CA=CB=CG=CD (GLU)
    -106.594     -60.000      46.594      15.000       3.106    B|41:CA=CB=CG=CD2 (LEU)
    -106.342     -60.000      46.342      15.000       3.089    B|209:N=CA=CB=CG (GLU)
    -106.237     -60.000      46.237      15.000       3.082    B|181:CA=CB=CG=CD (GLU)
    -106.106     -60.000      46.106      15.000       3.074    A|209:N=CA=CB=CG (GLU)
     134.293     180.000      45.707      15.000       3.047    A|234:N=CA=CB=CG (LYS)
    -105.566     -60.000      45.566      15.000       3.038    A|41:CA=CB=CG=CD2 (LEU)
     105.361      60.000     -45.361      15.000      -3.024    A|209:CA=CB=CG=CD (GLU)
    -105.117     -60.000      45.117      15.000       3.008    A|230:N=CA=CB=CG (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.132       0.020       6.588    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.069       0.020       3.461    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.065       0.020       3.256    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.065       0.020       3.250    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.064       0.020       3.178    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.310       3.440       1.130       0.200       5.650    A|90:O=CG (PRO)
       2.832       3.880       1.048       0.200       5.238    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.905       3.860       0.955       0.200       4.776    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.504       3.440       0.936       0.200       4.678    B|222:O(PHE)=B|223:CB(MET)
       2.543       3.470       0.927       0.200       4.636    B|218:O(GLU)=B|219:CB(THR)
       2.347       3.270       0.923       0.200       4.613    A|185:C(THR)=A|186:O(HIS)
       2.144       3.040       0.896       0.200       4.482    B|219:O(THR)=B|222:O(PHE)
       2.965       3.840       0.875       0.200       4.376    B|89:CG(GLU)=B|90:CD(PRO)
       2.663       3.520       0.857       0.200       4.285    B|184:CG=NH1 (ARG)
       2.821       3.670       0.849       0.200       4.246    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       3.047       3.880       0.833       0.200       4.166    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.542       3.370       0.828       0.200       4.138    A|90:C=CG (PRO)
       3.045       3.870       0.825       0.200       4.127    B|215:CB(LEU)=B|216:CA(PRO)
       2.216       3.040       0.824       0.200       4.120    A|216:O(PRO)=A|217:O(GLU)
       2.748       3.570       0.822       0.200       4.112    B|18:CA(VAL)=B|19:CD(PRO)
       3.043       3.860       0.817       0.200       4.083    A|201:CG(LYS)=A|220:CE(MET)
       2.227       3.040       0.813       0.200       4.063    A|86:O(ASP)=A|89:O(GLU)
       3.036       3.840       0.804       0.200       4.021    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.659       3.460       0.801       0.200       4.007    B|185:O=CG2 (THR)
       2.258       3.040       0.782       0.200       3.908    B|185:O(THR)=B|186:O(HIS)
       2.495       3.270       0.775       0.200       3.873    A|90:O(PRO)=A|91:C(SER)
       2.670       3.440       0.770       0.200       3.851    A|93:O(LEU)=A|94:CB(GLU)
       2.916       3.670       0.754       0.200       3.769    B|215:CB(LEU)=B|216:C(PRO)
       2.289       3.040       0.751       0.200       3.754    B|214:O(SER)=B|215:O(LEU)
       2.170       2.920       0.750       0.200       3.749    A|186:N=O (HIS)
       3.092       3.840       0.748       0.200       3.741    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.859       3.590       0.731       0.200       3.657    B|111:CA=CD1 (LEU)
       2.859       3.590       0.731       0.200       3.655    A|111:CA=CD1 (LEU)
       2.809       3.540       0.731       0.200       3.653    B|122:CB=CE (LYS)
       2.826       3.540       0.714       0.200       3.571    A|204:CG2(ILE)=A|205:N(GLN)
       2.893       3.600       0.707       0.200       3.533    A|89:CA(GLU)=A|90:CA(PRO)
       2.484       3.190       0.706       0.200       3.530    A|186:O(HIS)=A|187:CD(PRO)
       3.181       3.880       0.699       0.200       3.497    A|208:CD1(LEU)=A|215:CD2(LEU)
       3.163       3.860       0.697       0.200       3.486    A|215:CD2(LEU)=A|220:CG(MET)
       2.825       3.520       0.695       0.200       3.477    B|9:N(ARG)=B|10:CD(PRO)
       2.578       3.270       0.692       0.200       3.460    A|86:O(ASP)=A|87:C(PRO)
       3.160       3.840       0.680       0.200       3.398    B|86:CB(ASP)=B|90:CD(PRO)
       2.592       3.270       0.678       0.200       3.388    A|217:O(GLU)=A|218:C(GLU)
       2.515       3.190       0.675       0.200       3.375    A|90:O=CB (PRO)
       2.845       3.520       0.675       0.200       3.373    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.854       3.520       0.666       0.200       3.330    A|9:N(ARG)=A|10:CD(PRO)
       2.732       3.390       0.658       0.200       3.290    B|57:C=CG2 (ILE)
       2.934       3.590       0.656       0.200       3.280    A|289:CA=CD1 (LEU)
       2.617       3.270       0.653       0.200       3.264    A|216:C(PRO)=A|217:O(GLU)
       2.788       3.440       0.652       0.200       3.261    A|23:O(TYR)=A|85:CB(ASN)
       2.941       3.590       0.649       0.200       3.247    B|289:CA=CD1 (LEU)
       3.225       3.870       0.645       0.200       3.225    B|186:CB(HIS)=B|187:CA(PRO)
       2.926       3.570       0.644       0.200       3.221    A|37:CA(ARG)=A|38:CD(PRO)
       2.897       3.540       0.643       0.200       3.213    B|204:CG2(ILE)=B|205:N(GLN)
       2.881       3.520       0.639       0.200       3.193    A|187:CD(PRO)=A|188:N(VAL)
       3.229       3.860       0.631       0.200       3.156    A|187:CD(PRO)=A|188:CG2(VAL)
       2.959       3.590       0.631       0.200       3.156    A|215:CA=CD2 (LEU)
       2.940       3.570       0.630       0.200       3.151    B|37:CA(ARG)=B|38:CD(PRO)
       2.745       3.370       0.625       0.200       3.127    A|90:C=CD (PRO)
       2.967       3.590       0.623       0.200       3.115    A|247:CA=CD2 (LEU)
       2.970       3.590       0.620       0.200       3.100    B|31:CA=CD2 (LEU)
       2.422       3.040       0.618       0.200       3.091    A|90:O(PRO)=A|91:O(SER)
       2.975       3.590       0.615       0.200       3.077    B|12:CA=CD2 (LEU)
       2.956       3.570       0.614       0.200       3.068    B|9:CA(ARG)=B|10:CD(PRO)
       2.958       3.570       0.612       0.200       3.059    A|86:CA(ASP)=A|87:CD(PRO)
       2.852       3.460       0.608       0.200       3.042    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.914       3.520       0.606       0.200       3.030    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.989       3.590       0.601       0.200       3.007    B|104:CA=CD1 (LEU)
       2.619       3.220       0.601       0.200       3.003    B|89:O(GLU)=B|90:CA(PRO)
       2.940       3.540       0.600       0.200       3.002    A|230:CB=CE (LYS)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             5.98                B|178:O (GLU)        
             5.33                B|207:O (ILE)        
             5.09                B|207:C (ILE)        
             4.77                A|183:CB (SER)       
             4.72                A|183:OG (SER)       
             4.64                B|207:CD1 (ILE)      
             4.44                A|156:N (ASP)        
             4.36                B|178:CB (GLU)       
             4.36                B|156:N (ASP)        
             4.20                B|207:CG1 (ILE)      
             4.03                B|207:CA (ILE)       
             3.98                A|7:O (THR)          
             3.71                A|183:CA (SER)       
             3.43                B|178:C (GLU)        
             3.29                A|7:C (THR)          
             3.24                B|207:CB (ILE)       
             3.14                A|183:C (SER)        
 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
            98.19                A|35:CG (GLN)        
            98.19                B|35:CG (GLN)        
            94.72                A|154:CG2 (THR)      
            94.72                B|154:CG2 (THR)      
            90.78                A|234:CG (LYS)       
            90.78                B|234:CG (LYS)       
            89.86                A|35:OE1 (GLN)       
            89.86                B|35:OE1 (GLN)       
            89.77                B|177:NE2 (GLN)      
            89.77                A|177:NE2 (GLN)      
            88.54                A|177:OE1 (GLN)      
            88.54                B|177:OE1 (GLN)      
            87.30                A|104:CD1 (LEU)      
            87.30                B|104:CD1 (LEU)      
            87.12                A|22:CG (LYS)        
            87.12                B|22:CG (LYS)        
            86.42                A|104:CD2 (LEU)      
            86.42                B|104:CD2 (LEU)      
            85.96                B|260:CG (MET)       
            85.96                A|260:CG (MET)       
            85.33                A|154:OG1 (THR)      
            85.33                B|154:OG1 (THR)      
            83.31                B|26:OE2 (GLU)       
            83.31                A|26:OE2 (GLU)       
            83.08                B|234:CD (LYS)       
            83.08                A|234:CD (LYS)       
            80.17                A|22:CE (LYS)        
            80.17                B|22:CE (LYS)        
            79.33                A|181:OE1 (GLU)      
            79.33                B|181:OE1 (GLU)      
            78.08                B|26:OE1 (GLU)       
            78.08                A|26:OE1 (GLU)       
            77.95                A|260:CE (MET)       
            77.95                B|260:CE (MET)       
            71.69                B|178:OE2 (GLU)      
            70.73                A|35:NE2 (GLN)       
            70.73                B|35:NE2 (GLN)       
            68.46                B|178:CD (GLU)       
            64.56                B|181:CD (GLU)       
            64.56                A|181:CD (GLU)       
            62.88                A|183:O (SER)        
            62.84                B|178:OE1 (GLU)      
            62.72                B|234:CE (LYS)       
            62.72                A|234:CE (LYS)       
            60.95                A|63:NE2 (GLN)       
            60.95                B|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.066
        16.8     A|186:C(HIS)        
        16.0     A|90:O(PRO)         
        15.7     A|90:CG(PRO)        
        15.6     A|186:O(HIS)        
        14.2     A|187:CD(PRO)       
        13.0     A|186:CA(HIS)       
        12.5     A|217:O(GLU)        
        12.4     A|187:N(PRO)        
        11.9     B|222:O(PHE)        
        11.5     A|187:CA(PRO)       
        11.2     A|90:C(PRO)         
        10.8     A|186:N(HIS)        
        10.0     B|90:CD(PRO)        
         9.8     A|185:C(THR)        
         9.2     A|86:O(ASP)         
         9.2     B|215:CB(LEU)       
         8.9     B|187:CA(PRO)       
         8.9     A|215:CD2(LEU)      
         8.7     B|9:CA(ARG)         
         8.6     A|89:CG(GLU)        
         8.4     A|247:CD2(LEU)      
         8.3     A|38:CB(PRO)        
         8.3     A|86:N(ASP)         
         8.1     B|155:C(TRP)        
         8.1     B|185:O(THR)        
         7.7     B|218:O(GLU)        
         7.5     A|90:CD(PRO)        
         7.4     A|90:CA(PRO)        
         7.2     A|87:CB(PRO)        
         7.1     B|243:CG1(VAL)      
         7.1     A|86:CA(ASP)        
         7.0     B|89:CA(GLU)        
         7.0     B|90:CA(PRO)        
         7.0     A|187:C(PRO)        
         7.0     B|215:CA(LEU)       
         7.0     B|215:C(LEU)        
         6.9     B|122:N(LYS)        
         6.9     B|218:N(GLU)        
         6.8     A|87:C(PRO)         
         6.7     A|216:O(PRO)        
         6.6     B|86:CA(ASP)        
         6.6     A|205:CA(GLN)       
         6.6     B|93:O(LEU)         
         6.5     B|10:C(PRO)         
         6.5     A|204:C(ILE)        
         6.4     A|205:N(GLN)        
         6.4     A|204:O(ILE)        
         6.3     B|9:CG(ARG)         
         6.3     B|219:CB(THR)       
         6.3     B|219:O(THR)        
         6.3     A|89:CA(GLU)        
         6.2     B|223:CB(MET)       
         6.2     B|122:CA(LYS)       
         6.1     B|186:O(HIS)        
         6.1     B|186:CA(HIS)       
         6.1     A|216:C(PRO)        
         6.1     A|10:CD(PRO)        
         6.1     A|93:O(LEU)         
         6.1     B|205:N(GLN)        
         6.1     B|204:C(ILE)        
         6.0     A|89:O(GLU)         
         6.0     A|91:O(SER)         
         6.0     A|109:CA(LEU)       
         5.8     B|184:CG(ARG)       
         5.8     A|58:CD2(LEU)       
         5.8     B|247:CD1(LEU)      
         5.7     B|216:CA(PRO)       
         5.7     B|222:C(PHE)        
         5.7     A|85:C(ASN)         
         5.7     A|91:C(SER)         
         5.7     B|89:CG(GLU)        
         5.7     B|214:O(SER)        
         5.7     B|186:C(HIS)        
         5.7     A|90:CB(PRO)        
         5.6     A|218:C(GLU)        
         5.6     B|10:CD(PRO)        
         5.6     A|204:CG2(ILE)      
         5.6     A|57:CG2(ILE)       
         5.5     B|87:CA(PRO)        
         5.5     A|188:N(VAL)        
         5.5     A|9:CA(ARG)         
         5.4     A|242:C(THR)        
         5.4     B|18:CA(VAL)        
         5.3     B|204:O(ILE)        
         5.2     B|218:C(GLU)        
         5.2     B|215:O(LEU)        
         5.1     B|185:C(THR)        
         5.1     B|187:N(PRO)        
         5.1     B|104:CD1(LEU)      
         5.1     A|94:CB(GLU)        
         5.1     A|215:CA(LEU)       
         5.0     B|122:CB(LYS)       
         5.0     A|10:C(PRO)         
         5.0     B|86:N(ASP)         
         5.0     B|218:CA(GLU)       
         5.0     B|57:CG2(ILE)       
         5.0     A|84:C(VAL)         
         5.0     B|187:C(PRO)        
         5.0     B|188:CA(VAL)       
         4.9     B|9:CB(ARG)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
