 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0109       0.556      2916.74       0.618
     ANGL bond angles (degs)        6406       2.000        1.38       0.864      9569.47       1.494
     TORS split-harmonic tors       1049       0.000       23.37       1.493         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.37                  3215.95       3.066
     TRIG.onal planes (angs)         110       2.000      0.0091       0.454        45.28       0.412
     PLAN general plane (angs)       666       5.000      0.0184       0.921      2826.34       4.244
     BCORrelations (angs*2)         4718      20.000       1.557       0.266      6658.85       1.411
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5198       4.000                             35441.43
     CHIRAL (gelly semiharmon)       584       5.000                                30.32
     SIM similarity restraint for NCS and/or TARGET                               6755.94
     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                           3.46 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond angles.  Worst is     7.3 sigs    91.22 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.5 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     5.2 sigs     2.84 Angs B|243:CG1(VAL)=B|247:CD1(LEU)

 Weighted rms      0.0109         1.383  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.439       1.336      -0.103       0.023      -4.480    A|185:C(THR)=A|186:N(HIS)
       1.404       1.468       0.064       0.017       3.761    B|90:N=CA (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.220     111.000      19.780       2.700       7.326    A|186:N=CA=C (HIS)
      99.101     113.400      14.299       2.200       6.500    B|9:CA=CB=CG (ARG)
      93.570     111.000      17.430       2.700       6.456    B|218:N=CA=C (GLU)
     135.449     121.700     -13.749       2.500      -5.500    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.987     117.100     -14.887       2.800      -5.317    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.079     110.600      -9.479       1.800      -5.266    B|89:N=CA=CB (GLU)
      96.793     111.000      14.207       2.700       5.262    A|86:N=CA=C (ASP)
     124.690     111.000     -13.690       2.700      -5.070    B|122:N=CA=C (LYS)
     134.083     121.700     -12.383       2.500      -4.953    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     138.662     127.000     -11.662       2.400      -4.859    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.605     112.100      12.495       2.600       4.806    A|90:N=CA=C (PRO)
     133.634     121.700     -11.934       2.500      -4.774    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.142     111.000      12.858       2.700       4.762    B|222:N=CA=C (PHE)
     123.646     111.000     -12.646       2.700      -4.684    B|86:N=CA=C (ASP)
     132.882     121.700     -11.182       2.500      -4.473    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      99.186     111.000      11.814       2.700       4.376    B|155:N=CA=C (TRP)
     129.077     117.100     -11.977       2.800      -4.277    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     123.332     110.500     -12.832       3.000      -4.277    B|104:CD1=CG=CD2 (LEU)
     132.288     121.700     -10.588       2.500      -4.235    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     103.359     110.600       7.241       1.800       4.023    A|205:N=CA=CB (GLN)
     103.392     110.600       7.208       1.800       4.004    B|205:N=CA=CB (GLN)
     131.705     121.700     -10.005       2.500      -4.002    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     122.374     112.100     -10.274       2.600      -3.952    A|87:N=CA=C (PRO)
     102.035     112.100      10.065       2.600       3.871    A|216:N=CA=C (PRO)
     117.552     110.600      -6.952       1.800      -3.862    A|9:N=CA=CB (ARG)
     131.323     121.700      -9.623       2.500      -3.849    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     121.385     111.000     -10.385       2.700      -3.846    A|147:N=CA=C (LYS)
     131.101     121.700      -9.401       2.500      -3.760    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.888     110.600       6.712       1.800       3.729    B|94:N=CA=CB (GLU)
     130.990     121.700      -9.290       2.500      -3.716    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.845     121.700      -9.145       2.500      -3.658    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     120.789     111.000      -9.789       2.700      -3.626    B|147:N=CA=C (LYS)
     130.707     121.700      -9.007       2.500      -3.603    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     104.275     111.800       7.525       2.100       3.583    B|9:CG=CD=NE (ARG)
     130.507     121.700      -8.807       2.500      -3.523    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     106.570     111.500       4.930       1.400       3.522    A|187:CA=N=CD (PRO)
     130.489     121.700      -8.789       2.500      -3.516    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.429     121.700      -8.729       2.500      -3.492    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     112.777     120.100       7.323       2.100       3.487    A|186:CA=C=O (HIS)
     112.999     120.600       7.601       2.200       3.455    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.754     110.200      -6.554       1.900      -3.449    B|215:CB=CA=C (LEU)
     130.272     121.700      -8.572       2.500      -3.429    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     101.842     111.000       9.158       2.700       3.392    B|185:N=CA=C (THR)
     126.564     117.100      -9.464       2.800      -3.380    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     123.069     115.300      -7.769       2.300      -3.378    B|215:CA=CB=CG (LEU)
     107.011     111.700       4.689       1.400       3.349    B|90:CA=N=CD (PRO)
     120.689     113.400      -7.289       2.200      -3.313    A|234:CA=CB=CG (LYS)
     129.187     122.300      -6.887       2.100      -3.280    B|87:C(PRO)=B|88:N(GLY)=B|88:CA(GLY)
     103.847     110.400       6.553       2.000       3.277    A|89:CB=CA=C (GLU)
     114.892     121.100       6.208       1.900       3.268    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     126.239     117.100      -9.139       2.800      -3.264    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     116.429     111.000      -5.429       1.700      -3.193    B|104:CB=CG=CD1 (LEU)
     129.679     121.700      -7.979       2.500      -3.192    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     129.636     121.700      -7.936       2.500      -3.174    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     129.604     121.700      -7.904       2.500      -3.161    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.685     110.400      -6.285       2.000      -3.142    B|217:CB=CA=C (GLU)
     124.111     117.200      -6.911       2.200      -3.141    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     115.170     121.100       5.930       1.900       3.121    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.479     121.700      -7.779       2.500      -3.112    A|88:C(GLY)=A|89:N(GLU)=A|89:CA(GLU)
     129.371     121.700      -7.671       2.500      -3.068    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     116.116     110.300      -5.816       1.900      -3.061    A|154:N=CA=CB (THR)
     119.263     111.000      -8.263       2.700      -3.061    A|239:N=CA=C (ASN)
     129.337     121.700      -7.637       2.500      -3.055    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.053     113.400      -6.653       2.200      -3.024    B|89:CA=CB=CG (GLU)
     119.142     111.000      -8.142       2.700      -3.015    B|9:N=CA=C (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.760      90.000      85.240      20.000       4.262    B|81:CA=CB=CG=CD1 (PHE)
       7.093      90.000      82.907      20.000       4.145    A|81:CA=CB=CG=CD1 (PHE)
       9.623      90.000      80.377      20.000       4.019    B|53:CA=CB=CG=CD1 (TRP)
      10.409      90.000      79.591      20.000       3.980    A|53:CA=CB=CG=CD1 (TRP)
     120.580     180.000      59.420      15.000       3.961    A|289:CA=CB=CG=CD2 (LEU)
    -118.983     -60.000      58.983      15.000       3.932    B|184:CB=CG=CD=NE (ARG)
     118.917      60.000     -58.917      15.000      -3.928    B|217:N=CA=CB=CG (GLU)
     121.223     180.000      58.777      15.000       3.918    B|289:CA=CB=CG=CD2 (LEU)
    -117.674     -60.000      57.674      15.000       3.845    A|223:N=CA=CB=CG (MET)
      13.500      90.000      76.500      20.000       3.825    A|139:CA=CB=CG=CD1 (TYR)
     123.066     180.000      56.934      15.000       3.796    B|57:N=CA=CB=CG2 (ILE)
     116.797      60.000     -56.797      15.000      -3.786    B|154:N=CA=CB=CG2 (THR)
      14.354      90.000      75.646      20.000       3.782    B|139:CA=CB=CG=CD1 (TYR)
       3.835      60.000      56.165      15.000       3.744    B|215:N=CA=CB=CG (LEU)
     124.378     180.000      55.622      15.000       3.708    B|220:CA=CB=CG=SD (MET)
    -124.557    -180.000     -55.443      15.000      -3.696    B|287:N=CA=CB=SG (CYS)
    -114.767     -60.000      54.767      15.000       3.651    A|220:N=CA=CB=CG (MET)
    -125.318    -180.000     -54.682      15.000      -3.645    A|287:N=CA=CB=SG (CYS)
    -114.626     -60.000      54.626      15.000       3.642    A|181:N=CA=CB=CG (GLU)
    -125.882    -180.000     -54.118      15.000      -3.608    A|106:CA=CB=CG=CD (LYS)
     114.089      60.000     -54.089      15.000      -3.606    B|260:CA=CB=CG=SD (MET)
     126.486     180.000      53.514      15.000       3.568    A|111:CA=CB=CG=CD2 (LEU)
    -113.263     -60.000      53.263      15.000       3.551    A|93:CA=CB=CG=CD2 (LEU)
     126.842     180.000      53.158      15.000       3.544    B|111:CA=CB=CG=CD2 (LEU)
     127.044     180.000      52.956      15.000       3.530    B|217:CA=CB=CG=CD (GLU)
    -127.294    -180.000     -52.706      15.000      -3.514    A|289:N=CA=CB=CG (LEU)
    -127.916    -180.000     -52.084      15.000      -3.472    B|289:N=CA=CB=CG (LEU)
     111.499      60.000     -51.499      15.000      -3.433    A|204:CA=CB=CG1=CD1 (ILE)
    -128.861    -180.000     -51.139      15.000      -3.409    B|242:N=CA=CB=CG2 (THR)
    -110.389     -60.000      50.389      15.000       3.359    A|184:CB=CG=CD=NE (ARG)
    -130.143    -180.000     -49.857      15.000      -3.324    A|58:CA=CB=CG=CD2 (LEU)
    -130.322    -180.000     -49.678      15.000      -3.312    A|60:N=CA=CB=CG (MET)
    -109.524     -60.000      49.524      15.000       3.302    A|206:CB=CG=CD=CE (LYS)
    -130.608    -180.000     -49.392      15.000      -3.293    A|182:CA=CB=CG=CD2 (LEU)
    -130.611    -180.000     -49.389      15.000      -3.293    B|9:N=CA=CB=CG (ARG)
    -130.696    -180.000     -49.304      15.000      -3.287    B|60:N=CA=CB=CG (MET)
    -109.262     -60.000      49.262      15.000       3.284    B|12:N=CA=CB=CG (LEU)
    -154.906     -90.000      64.906      20.000       3.245    A|186:CA=CB=CG=ND1 (HIS)
      11.382      60.000      48.618      15.000       3.241    A|230:CB=CG=CD=CE (LYS)
    -108.370     -60.000      48.370      15.000       3.225    B|206:CB=CG=CD=CE (LYS)
    -108.308     -60.000      48.308      15.000       3.221    B|181:N=CA=CB=CG (GLU)
    -131.860    -180.000     -48.140      15.000      -3.209    A|275:CA=CB=CG=CD (ARG)
     131.945     180.000      48.055      15.000       3.204    B|104:CA=CB=CG=CD2 (LEU)
    -107.879     -60.000      47.879      15.000       3.192    B|31:N=CA=CB=CG (LEU)
    -132.293    -180.000     -47.707      15.000      -3.180    B|182:CA=CB=CG=CD2 (LEU)
     132.385     180.000      47.615      15.000       3.174    A|94:CA=CB=CG=CD (GLU)
    -132.633    -180.000     -47.367      15.000      -3.158    B|275:CA=CB=CG=CD (ARG)
    -106.483     -60.000      46.483      15.000       3.099    B|41:CA=CB=CG=CD2 (LEU)
     133.639     180.000      46.361      15.000       3.091    B|94:CA=CB=CG=CD (GLU)
    -106.313     -60.000      46.313      15.000       3.088    B|181:CA=CB=CG=CD (GLU)
    -133.804    -180.000     -46.196      15.000      -3.080    B|22:CG=CD=CE=NZ (LYS)
    -106.035     -60.000      46.035      15.000       3.069    B|209:N=CA=CB=CG (GLU)
     106.033      60.000     -46.033      15.000      -3.069    A|234:CG=CD=CE=NZ (LYS)
    -105.969     -60.000      45.969      15.000       3.065    A|209:N=CA=CB=CG (GLU)
     134.318     180.000      45.682      15.000       3.045    A|122:CA=CB=CG=CD (LYS)
    -105.598     -60.000      45.598      15.000       3.040    A|41:CA=CB=CG=CD2 (LEU)
    -134.598    -180.000     -45.402      15.000      -3.027    A|37:CB=CG=CD=NE (ARG)
     134.692     180.000      45.308      15.000       3.021    A|234:N=CA=CB=CG (LYS)
    -105.297     -60.000      45.297      15.000       3.020    A|230:N=CA=CB=CG (LYS)
    -134.823    -180.000     -45.177      15.000      -3.012    B|37:CB=CG=CD=NE (ARG)
     134.824     180.000      45.176      15.000       3.012    A|204:N=CA=CB=CG2 (ILE)
     105.103      60.000     -45.103      15.000      -3.007    A|209:CA=CB=CG=CD (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.129       0.020       6.471    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.399    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.066       0.020       3.288    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.064       0.020       3.187    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.060       0.020       3.018    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.835       3.880       1.045       0.200       5.224    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.416       3.440       1.024       0.200       5.119    A|90:O=CG (PRO)
       2.891       3.860       0.969       0.200       4.845    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.338       3.270       0.932       0.200       4.659    A|185:C(THR)=A|186:O(HIS)
       2.509       3.440       0.931       0.200       4.657    B|222:O(PHE)=B|223:CB(MET)
       2.559       3.470       0.911       0.200       4.553    B|218:O(GLU)=B|219:CB(THR)
       2.166       3.040       0.874       0.200       4.368    B|219:O(THR)=B|222:O(PHE)
       3.002       3.870       0.868       0.200       4.342    B|215:CB(LEU)=B|216:CA(PRO)
       2.657       3.520       0.863       0.200       4.315    B|184:CG=NH1 (ARG)
       2.978       3.840       0.862       0.200       4.310    B|89:CG(GLU)=B|90:CD(PRO)
       2.615       3.460       0.845       0.200       4.227    B|185:O=CG2 (THR)
       2.215       3.040       0.825       0.200       4.127    A|216:O(PRO)=A|217:O(GLU)
       3.059       3.880       0.821       0.200       4.106    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.024       3.840       0.816       0.200       4.078    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.469       3.270       0.801       0.200       4.004    A|90:O(PRO)=A|91:C(SER)
       2.776       3.570       0.794       0.200       3.971    B|18:CA(VAL)=B|19:CD(PRO)
       3.067       3.860       0.793       0.200       3.963    A|201:CG(LYS)=A|220:CE(MET)
       2.247       3.040       0.793       0.200       3.963    A|86:O(ASP)=A|89:O(GLU)
       2.891       3.670       0.779       0.200       3.894    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.897       3.670       0.773       0.200       3.867    B|215:CB(LEU)=B|216:C(PRO)
       2.671       3.440       0.769       0.200       3.845    A|93:O(LEU)=A|94:CB(GLU)
       2.273       3.040       0.767       0.200       3.833    B|185:O(THR)=B|186:O(HIS)
       2.623       3.370       0.747       0.200       3.733    A|90:C=CG (PRO)
       2.174       2.920       0.746       0.200       3.728    A|186:N=O (HIS)
       2.857       3.590       0.733       0.200       3.667    A|111:CA=CD1 (LEU)
       2.807       3.540       0.733       0.200       3.666    B|122:CB=CE (LYS)
       2.859       3.590       0.731       0.200       3.656    B|111:CA=CD1 (LEU)
       2.466       3.190       0.724       0.200       3.620    A|186:O(HIS)=A|187:CD(PRO)
       3.157       3.860       0.703       0.200       3.514    A|215:CD2(LEU)=A|220:CG(MET)
       3.180       3.880       0.700       0.200       3.501    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.347       3.040       0.693       0.200       3.466    B|214:O(SER)=B|215:O(LEU)
       3.152       3.840       0.688       0.200       3.438    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.919       3.600       0.681       0.200       3.406    A|89:CA(GLU)=A|90:CA(PRO)
       3.193       3.870       0.677       0.200       3.385    B|186:CB(HIS)=B|187:CA(PRO)
       2.594       3.270       0.676       0.200       3.380    A|217:O(GLU)=A|218:C(GLU)
       2.855       3.520       0.665       0.200       3.324    B|9:N(ARG)=B|10:CD(PRO)
       2.605       3.270       0.665       0.200       3.323    A|216:C(PRO)=A|217:O(GLU)
       2.879       3.540       0.661       0.200       3.303    A|204:CG2(ILE)=A|205:N(GLN)
       2.932       3.590       0.658       0.200       3.292    A|289:CA=CD1 (LEU)
       2.783       3.440       0.657       0.200       3.286    A|23:O(TYR)=A|85:CB(ASN)
       2.733       3.390       0.657       0.200       3.283    B|57:C=CG2 (ILE)
       2.939       3.590       0.651       0.200       3.254    B|289:CA=CD1 (LEU)
       2.870       3.520       0.650       0.200       3.249    A|9:N(ARG)=A|10:CD(PRO)
       3.191       3.840       0.649       0.200       3.247    B|86:CB(ASP)=B|90:CD(PRO)
       2.621       3.270       0.649       0.200       3.244    A|86:O(ASP)=A|87:C(PRO)
       2.543       3.190       0.647       0.200       3.237    A|90:O=CB (PRO)
       2.944       3.590       0.646       0.200       3.230    A|247:CA=CD2 (LEU)
       2.401       3.040       0.639       0.200       3.194    A|90:O(PRO)=A|91:O(SER)
       2.939       3.570       0.631       0.200       3.154    A|37:CA(ARG)=A|38:CD(PRO)
       2.967       3.590       0.623       0.200       3.116    B|31:CA=CD2 (LEU)
       2.949       3.570       0.621       0.200       3.104    B|37:CA(ARG)=B|38:CD(PRO)
       2.755       3.370       0.615       0.200       3.075    A|90:C=CD (PRO)
       2.976       3.590       0.614       0.200       3.069    B|12:CA=CD2 (LEU)
       2.979       3.590       0.611       0.200       3.056    A|215:CA=CD2 (LEU)
       2.854       3.460       0.606       0.200       3.029    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.916       3.520       0.604       0.200       3.021    A|187:CD(PRO)=A|188:N(VAL)
       2.966       3.570       0.604       0.200       3.019    B|9:CA(ARG)=B|10:CD(PRO)
       2.968       3.570       0.602       0.200       3.008    A|109:CA(LEU)=A|110:CD(PRO)
       3.220       3.820       0.600       0.200       3.001    A|215:CD2(LEU)=A|220:SD(MET)
 

  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)
             5.85                B|178:O (GLU)        
             5.28                B|207:O (ILE)        
             5.01                B|207:C (ILE)        
             4.75                A|183:CB (SER)       
             4.69                A|183:OG (SER)       
             4.64                B|207:CD1 (ILE)      
             4.47                A|156:N (ASP)        
             4.38                B|156:N (ASP)        
             4.31                B|178:CB (GLU)       
             4.30                A|7:O (THR)          
             4.22                B|207:CG1 (ILE)      
             3.95                B|207:CA (ILE)       
             3.81                A|183:CA (SER)       
             3.46                B|178:C (GLU)        
             3.29                A|7:C (THR)          
             3.15                B|207:CB (ILE)       
             3.07                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
            98.08                A|35:CG (GLN)        
            98.08                B|35:CG (GLN)        
            94.74                B|154:CG2 (THR)      
            94.74                A|154:CG2 (THR)      
            91.05                A|234:CG (LYS)       
            91.05                B|234:CG (LYS)       
            89.92                A|35:OE1 (GLN)       
            89.92                B|35:OE1 (GLN)       
            89.56                A|177:NE2 (GLN)      
            89.56                B|177:NE2 (GLN)      
            88.37                B|177:OE1 (GLN)      
            88.37                A|177:OE1 (GLN)      
            87.50                B|104:CD1 (LEU)      
            87.50                A|104:CD1 (LEU)      
            86.96                A|22:CG (LYS)        
            86.96                B|22:CG (LYS)        
            86.31                A|104:CD2 (LEU)      
            86.31                B|104:CD2 (LEU)      
            86.00                B|260:CG (MET)       
            86.00                A|260:CG (MET)       
            85.32                A|154:OG1 (THR)      
            85.32                B|154:OG1 (THR)      
            83.40                B|26:OE2 (GLU)       
            83.40                A|26:OE2 (GLU)       
            83.18                B|234:CD (LYS)       
            83.18                A|234:CD (LYS)       
            79.18                B|22:CE (LYS)        
            79.18                A|22:CE (LYS)        
            79.02                B|181:OE1 (GLU)      
            79.02                A|181:OE1 (GLU)      
            78.24                B|26:OE1 (GLU)       
            78.24                A|26:OE1 (GLU)       
            78.00                A|260:CE (MET)       
            78.00                B|260:CE (MET)       
            71.64                B|178:OE2 (GLU)      
            70.66                B|35:NE2 (GLN)       
            70.66                A|35:NE2 (GLN)       
            68.54                B|178:CD (GLU)       
            62.86                B|178:OE1 (GLU)      
            62.64                A|183:O (SER)        
            62.32                A|234:CE (LYS)       
            62.32                B|234:CE (LYS)       
            62.30                B|181:CD (GLU)       
            62.30                A|181:CD (GLU)       
            60.57                B|63:NE2 (GLN)       
            60.57                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.132
        16.3     A|186:C(HIS)        
        15.6     A|186:O(HIS)        
        14.7     A|90:O(PRO)         
        13.7     A|90:CG(PRO)        
        13.5     A|187:CD(PRO)       
        12.8     A|186:CA(HIS)       
        12.4     A|217:O(GLU)        
        12.2     A|187:N(PRO)        
        11.4     B|222:O(PHE)        
        11.0     A|187:CA(PRO)       
        10.8     A|186:N(HIS)        
        10.2     A|90:C(PRO)         
        10.1     A|185:C(THR)        
         9.9     B|90:CD(PRO)        
         9.5     B|215:CB(LEU)       
         8.8     A|215:CD2(LEU)      
         8.5     A|247:CD2(LEU)      
         8.4     A|89:CG(GLU)        
         8.4     B|9:CA(ARG)         
         8.4     A|86:N(ASP)         
         8.4     B|187:CA(PRO)       
         8.3     A|86:O(ASP)         
         8.3     B|185:O(THR)        
         8.1     B|155:C(TRP)        
         7.6     A|87:CB(PRO)        
         7.4     A|86:CA(ASP)        
         7.4     B|218:O(GLU)        
         7.2     B|90:CA(PRO)        
         7.1     B|215:CA(LEU)       
         7.0     B|243:CG1(VAL)      
         7.0     A|90:CD(PRO)        
         6.8     A|187:C(PRO)        
         6.8     B|218:N(GLU)        
         6.8     B|89:CA(GLU)        
         6.6     A|216:O(PRO)        
         6.6     B|122:N(LYS)        
         6.6     B|86:CA(ASP)        
         6.6     A|90:CA(PRO)        
         6.4     A|38:CB(PRO)        
         6.3     B|10:C(PRO)         
         6.3     B|215:C(LEU)        
         6.3     A|87:C(PRO)         
         6.1     A|91:O(SER)         
         6.1     A|204:C(ILE)        
         6.1     B|223:CB(MET)       
         6.1     B|186:CA(HIS)       
         6.1     B|216:CA(PRO)       
         6.0     A|216:C(PRO)        
         6.0     B|219:O(THR)        
         6.0     A|93:O(LEU)         
         6.0     B|219:CB(THR)       
         6.0     A|109:CA(LEU)       
         6.0     A|91:C(SER)         
         6.0     A|205:CA(GLN)       
         6.0     A|89:CA(GLU)        
         6.0     B|93:O(LEU)         
         5.9     A|204:O(ILE)        
         5.9     B|122:CA(LYS)       
         5.9     A|89:O(GLU)         
         5.8     B|186:O(HIS)        
         5.8     B|184:CG(ARG)       
         5.8     B|204:C(ILE)        
         5.7     A|58:CD2(LEU)       
         5.6     B|247:CD1(LEU)      
         5.6     A|85:C(ASN)         
         5.6     A|10:CD(PRO)        
         5.6     A|205:N(GLN)        
         5.5     A|9:CA(ARG)         
         5.5     A|218:C(GLU)        
         5.5     B|222:C(PHE)        
         5.4     B|205:N(GLN)        
         5.3     A|57:CG2(ILE)       
         5.3     B|9:CG(ARG)         
         5.2     B|87:CA(PRO)        
         5.2     B|10:CD(PRO)        
         5.2     B|185:C(THR)        
         5.1     A|188:N(VAL)        
         5.1     B|104:CD1(LEU)      
         5.1     A|204:CG2(ILE)      
         5.1     B|89:CG(GLU)        
         5.1     A|242:C(THR)        
         5.1     B|218:C(GLU)        
         5.0     B|122:CB(LYS)       
         5.0     A|94:CB(GLU)        
         5.0     B|86:N(ASP)         
         5.0     B|18:CA(VAL)        
         5.0     B|186:C(HIS)        
         4.9     B|204:O(ILE)        
         4.9     B|218:CA(GLU)       
         4.9     A|84:C(VAL)         
         4.9     B|214:O(SER)        
         4.9     A|10:CA(PRO)        
         4.9     B|188:CA(VAL)       
         4.8     B|90:N(PRO)         
         4.8     A|215:CA(LEU)       
         4.8     B|57:CG2(ILE)       
         4.8     B|10:CA(PRO)        
         4.8     A|10:C(PRO)         
         4.8     B|86:C(ASP)         
         4.8     A|219:N(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
