 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0108       0.552      2875.90       0.610
     ANGL bond angles (degs)        6406       2.000        1.42       0.885     10030.80       1.566
     TORS split-harmonic tors       1049       0.000       23.41       1.496         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.41                  3230.47       3.080
     TRIG.onal planes (angs)         110       2.000      0.0092       0.458        46.06       0.419
     PLAN general plane (angs)       666       5.000      0.0191       0.955      3035.50       4.558
     BCORrelations (angs*2)         4718      20.000       1.559       0.266      6679.67       1.416
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5247       4.000                             36269.36
     CHIRAL (gelly semiharmon)       584       5.000                                30.09
     SIM similarity restraint for NCS and/or TARGET                               6906.00
     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                           3.57 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         9 bond angles.  Worst is     7.2 sigs    91.63 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     6.8 sigs     0.14 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     6.0 sigs     2.24 Angs A|90:O=CG (PRO)

 Weighted rms      0.0108         1.416  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.431       1.336      -0.095       0.023      -4.120    A|185:C(THR)=A|186:N(HIS)
       1.432       1.515       0.083       0.025       3.315    B|9:CG=CD (ARG)
       1.588       1.524      -0.064       0.020      -3.220    A|187:CA=C (PRO)
       1.603       1.535      -0.068       0.022      -3.081    B|89:CA=CB (GLU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      91.635     111.000      19.365       2.700       7.172    A|186:N=CA=C (HIS)
      97.760     113.400      15.640       2.200       7.109    B|9:CA=CB=CG (ARG)
      93.546     111.000      17.454       2.700       6.465    B|218:N=CA=C (GLU)
     136.616     121.700     -14.916       2.500      -5.967    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      96.895     103.300       6.405       1.200       5.338    B|90:N=CA=CB (PRO)
     131.845     117.100     -14.745       2.800      -5.266    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.188     111.000     -14.188       2.700      -5.255    B|122:N=CA=C (LYS)
     134.711     121.700     -13.011       2.500      -5.205    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     101.121     111.800      10.679       2.100       5.085    B|9:CG=CD=NE (ARG)
      97.541     111.000      13.459       2.700       4.985    B|222:N=CA=C (PHE)
     138.317     127.000     -11.317       2.400      -4.715    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     100.238     112.100      11.862       2.600       4.562    A|90:N=CA=C (PRO)
      97.608     102.600       4.992       1.100       4.538    A|187:N=CA=CB (PRO)
      98.834     111.000      12.166       2.700       4.506    A|86:N=CA=C (ASP)
     132.936     121.700     -11.236       2.500      -4.494    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     102.566     110.600       8.034       1.800       4.463    A|205:N=CA=CB (GLN)
     129.405     117.100     -12.305       2.800      -4.395    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      99.255     111.000      11.745       2.700       4.350    B|155:N=CA=C (TRP)
     102.829     110.600       7.771       1.800       4.317    B|205:N=CA=CB (GLN)
     132.354     121.700     -10.654       2.500      -4.262    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
      95.909     104.000       8.091       1.900       4.258    A|90:CA=CB=CG (PRO)
     132.186     121.700     -10.486       2.500      -4.194    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.306     111.000     -11.306       2.700      -4.187    B|86:N=CA=C (ASP)
     132.153     121.700     -10.453       2.500      -4.181    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     122.920     110.500     -12.420       3.000      -4.140    B|104:CD1=CG=CD2 (LEU)
      98.346     103.300       4.954       1.200       4.128    B|187:N=CA=CB (PRO)
     103.206     110.600       7.394       1.800       4.108    B|94:N=CA=CB (GLU)
     111.604     120.100       8.496       2.100       4.046    A|186:CA=C=O (HIS)
     117.836     110.200      -7.636       1.900      -4.019    B|215:CB=CA=C (LEU)
     117.834     110.600      -7.234       1.800      -4.019    B|89:N=CA=CB (GLU)
     101.702     112.100      10.398       2.600       3.999    A|216:N=CA=C (PRO)
     131.664     121.700      -9.964       2.500      -3.986    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     131.448     121.700      -9.748       2.500      -3.899    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     121.481     111.000     -10.481       2.700      -3.882    A|147:N=CA=C (LYS)
     112.087     120.600       8.513       2.200       3.870    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     100.576     111.000      10.424       2.700       3.861    B|185:N=CA=C (THR)
     121.832     113.400      -8.432       2.200      -3.833    B|89:CA=CB=CG (GLU)
     127.817     117.100     -10.717       2.800      -3.828    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     131.211     121.700      -9.511       2.500      -3.804    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     131.200     121.700      -9.500       2.500      -3.800    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     117.381     110.600      -6.781       1.800      -3.767    A|9:N=CA=CB (ARG)
     131.033     121.700      -9.333       2.500      -3.733    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.016     121.700      -9.316       2.500      -3.726    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.969     111.000      -9.969       2.700      -3.692    B|147:N=CA=C (LYS)
     130.919     121.700      -9.219       2.500      -3.687    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.427     121.700      -8.727       2.500      -3.491    A|219:C(THR)=A|220:N(MET)=A|220:CA(MET)
     130.421     121.700      -8.721       2.500      -3.488    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     130.308     121.700      -8.608       2.500      -3.443    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     120.864     113.400      -7.464       2.200      -3.393    A|234:CA=CB=CG (LYS)
     114.268     119.300       5.032       1.500       3.354    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     129.800     121.700      -8.100       2.500      -3.240    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     126.083     117.100      -8.983       2.800      -3.208    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     129.674     121.700      -7.974       2.500      -3.190    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     116.421     111.000      -5.421       1.700      -3.189    B|104:CB=CG=CD1 (LEU)
     124.020     119.300      -4.720       1.500      -3.147    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     125.900     117.100      -8.800       2.800      -3.143    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     104.144     112.000       7.856       2.500       3.143    A|90:CB=CA=C (PRO)
     119.957     111.600      -8.357       2.700      -3.095    B|7:CB=CA=C (THR)
     115.238     121.100       5.862       1.900       3.085    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.149     110.300      -5.849       1.900      -3.079    A|154:N=CA=CB (THR)
     123.900     119.300      -4.600       1.500      -3.066    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     104.270     110.400       6.130       2.000       3.065    A|89:CB=CA=C (GLU)
     123.938     117.200      -6.738       2.200      -3.063    A|217:CA(GLU)=A|217:C(GLU)=A|218:N(GLU)
     102.796     111.000       8.204       2.700       3.038    B|37:N=CA=C (ARG)
     105.134     110.600       5.466       1.800       3.037    B|85:N=CA=CB (ASN)
     119.151     111.000      -8.151       2.700      -3.019    A|239:N=CA=C (ASN)
     116.434     110.400      -6.034       2.000      -3.017    B|146:CB=CA=C (GLU)
     119.926     112.100      -7.826       2.600      -3.010    A|87:N=CA=C (PRO)
     106.085     114.200       8.115       2.700       3.006    B|94:CB=CG=CD (GLU)
     129.206     121.700      -7.506       2.500      -3.002    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.983      90.000      85.017      20.000       4.251    B|81:CA=CB=CG=CD1 (PHE)
       6.595      90.000      83.405      20.000       4.170    A|81:CA=CB=CG=CD1 (PHE)
       9.362      90.000      80.638      20.000       4.032    B|53:CA=CB=CG=CD1 (TRP)
      10.262      90.000      79.738      20.000       3.987    A|53:CA=CB=CG=CD1 (TRP)
    -118.598     -60.000      58.598      15.000       3.907    B|184:CB=CG=CD=NE (ARG)
    -121.535    -180.000     -58.465      15.000      -3.898    A|223:N=CA=CB=CG (MET)
     118.199      60.000     -58.199      15.000      -3.880    B|154:N=CA=CB=CG2 (THR)
     121.907     180.000      58.093      15.000       3.873    A|289:CA=CB=CG=CD2 (LEU)
     122.300     180.000      57.700      15.000       3.847    B|220:CA=CB=CG=SD (MET)
     122.572     180.000      57.428      15.000       3.829    B|57:N=CA=CB=CG2 (ILE)
      13.612      90.000      76.388      20.000       3.819    A|139:CA=CB=CG=CD1 (TYR)
      14.090      90.000      75.910      20.000       3.795    B|139:CA=CB=CG=CD1 (TYR)
     123.136     180.000      56.864      15.000       3.791    B|289:CA=CB=CG=CD2 (LEU)
     116.837      60.000     -56.837      15.000      -3.789    B|217:N=CA=CB=CG (GLU)
     116.209      60.000     -56.209      15.000      -3.747    B|260:CA=CB=CG=SD (MET)
    -115.563     -60.000      55.563      15.000       3.704    A|181:N=CA=CB=CG (GLU)
    -124.853    -180.000     -55.147      15.000      -3.676    B|287:N=CA=CB=SG (CYS)
    -125.586    -180.000     -54.414      15.000      -3.628    A|106:CA=CB=CG=CD (LYS)
    -125.814    -180.000     -54.186      15.000      -3.612    A|287:N=CA=CB=SG (CYS)
     126.099     180.000      53.901      15.000       3.593    A|111:CA=CB=CG=CD2 (LEU)
     126.600     180.000      53.400      15.000       3.560    B|111:CA=CB=CG=CD2 (LEU)
    -113.328     -60.000      53.328      15.000       3.555    A|220:N=CA=CB=CG (MET)
    -113.201     -60.000      53.201      15.000       3.547    A|93:CA=CB=CG=CD2 (LEU)
    -127.417    -180.000     -52.583      15.000      -3.506    A|58:CA=CB=CG=CD2 (LEU)
     127.619     180.000      52.381      15.000       3.492    B|217:CA=CB=CG=CD (GLU)
    -127.769    -180.000     -52.231      15.000      -3.482    A|289:N=CA=CB=CG (LEU)
    -127.951    -180.000     -52.049      15.000      -3.470    B|289:N=CA=CB=CG (LEU)
    -128.146    -180.000     -51.854      15.000      -3.457    B|9:N=CA=CB=CG (ARG)
    -111.817     -60.000      51.817      15.000       3.454    A|184:CB=CG=CD=NE (ARG)
    -128.971    -180.000     -51.029      15.000      -3.402    B|242:N=CA=CB=CG2 (THR)
    -130.145    -180.000     -49.855      15.000      -3.324    A|182:CA=CB=CG=CD2 (LEU)
      10.180      60.000      49.820      15.000       3.321    B|215:N=CA=CB=CG (LEU)
    -109.690     -60.000      49.690      15.000       3.313    B|12:N=CA=CB=CG (LEU)
    -109.467     -60.000      49.467      15.000       3.298    A|206:CB=CG=CD=CE (LYS)
    -130.611    -180.000     -49.389      15.000      -3.293    A|60:N=CA=CB=CG (MET)
    -131.014    -180.000     -48.986      15.000      -3.266    B|60:N=CA=CB=CG (MET)
    -108.900     -60.000      48.900      15.000       3.260    B|31:N=CA=CB=CG (LEU)
      11.368      60.000      48.632      15.000       3.242    A|230:CB=CG=CD=CE (LYS)
    -154.823     -90.000      64.823      20.000       3.241    A|186:CA=CB=CG=ND1 (HIS)
     108.539      60.000     -48.539      15.000      -3.236    A|204:CA=CB=CG1=CD1 (ILE)
    -131.469    -180.000     -48.531      15.000      -3.235    A|275:CA=CB=CG=CD (ARG)
    -108.312     -60.000      48.312      15.000       3.221    B|206:CB=CG=CD=CE (LYS)
    -108.120     -60.000      48.120      15.000       3.208    B|181:N=CA=CB=CG (GLU)
     132.184     180.000      47.816      15.000       3.188    A|94:CA=CB=CG=CD (GLU)
     132.197     180.000      47.803      15.000       3.187    A|204:N=CA=CB=CG2 (ILE)
    -132.239    -180.000     -47.761      15.000      -3.184    B|182:CA=CB=CG=CD2 (LEU)
    -132.675    -180.000     -47.325      15.000      -3.155    B|275:CA=CB=CG=CD (ARG)
     133.121     180.000      46.879      15.000       3.125    B|94:CA=CB=CG=CD (GLU)
    -106.709     -60.000      46.709      15.000       3.114    B|41:CA=CB=CG=CD2 (LEU)
    -106.603     -60.000      46.603      15.000       3.107    B|209:N=CA=CB=CG (GLU)
     133.428     180.000      46.572      15.000       3.105    B|104:CA=CB=CG=CD2 (LEU)
    -106.200     -60.000      46.200      15.000       3.080    A|209:N=CA=CB=CG (GLU)
     106.104      60.000     -46.104      15.000      -3.074    A|89:CA=CB=CG=CD (GLU)
    -106.087     -60.000      46.087      15.000       3.072    B|181:CA=CB=CG=CD (GLU)
     134.008     180.000      45.992      15.000       3.066    A|234:N=CA=CB=CG (LYS)
     105.610      60.000     -45.610      15.000      -3.041    A|209:CA=CB=CG=CD (GLU)
    -105.558     -60.000      45.558      15.000       3.037    A|41:CA=CB=CG=CD2 (LEU)
     105.341      60.000     -45.341      15.000      -3.023    B|209:CA=CB=CG=CD (GLU)
    -105.026     -60.000      45.026      15.000       3.002    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
       0.136       0.020       6.796    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.072       0.020       3.599    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.072       0.020       3.590    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.069       0.020       3.464    B|88:C=B|88:CA=B|88:O=B|89:N=B|89:CA
       0.066       0.020       3.305    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.062       0.020       3.087    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
       2.242       3.440       1.198       0.200       5.991    A|90:O=CG (PRO)
       2.830       3.880       1.050       0.200       5.248    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.500       3.440       0.940       0.200       4.701    B|222:O(PHE)=B|223:CB(MET)
       2.531       3.470       0.939       0.200       4.697    B|218:O(GLU)=B|219:CB(THR)
       2.922       3.860       0.938       0.200       4.690    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.750       3.670       0.920       0.200       4.602    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.122       3.040       0.918       0.200       4.589    B|219:O(THR)=B|222:O(PHE)
       2.355       3.270       0.915       0.200       4.576    A|185:C(THR)=A|186:O(HIS)
       2.944       3.840       0.896       0.200       4.481    B|89:CG(GLU)=B|90:CD(PRO)
       2.489       3.370       0.881       0.200       4.405    A|90:C=CG (PRO)
       2.664       3.520       0.856       0.200       4.280    B|184:CG=NH1 (ARG)
       2.718       3.570       0.852       0.200       4.262    B|18:CA(VAL)=B|19:CD(PRO)
       3.040       3.880       0.840       0.200       4.198    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.025       3.860       0.835       0.200       4.174    A|201:CG(LYS)=A|220:CE(MET)
       2.213       3.040       0.827       0.200       4.133    A|216:O(PRO)=A|217:O(GLU)
       2.215       3.040       0.825       0.200       4.123    A|86:O(ASP)=A|89:O(GLU)
       3.016       3.840       0.824       0.200       4.120    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.702       3.520       0.818       0.200       4.089    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       3.023       3.840       0.817       0.200       4.086    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.248       3.040       0.792       0.200       3.958    B|214:O(SER)=B|215:O(LEU)
       3.079       3.870       0.791       0.200       3.953    B|215:CB(LEU)=B|216:CA(PRO)
       2.255       3.040       0.785       0.200       3.927    B|185:O(THR)=B|186:O(HIS)
       2.669       3.440       0.771       0.200       3.856    A|93:O(LEU)=A|94:CB(GLU)
       2.693       3.460       0.767       0.200       3.837    B|185:O=CG2 (THR)
       2.778       3.540       0.762       0.200       3.812    A|204:CG2(ILE)=A|205:N(GLN)
       2.166       2.920       0.754       0.200       3.768    A|186:N=O (HIS)
       2.519       3.270       0.751       0.200       3.753    A|90:O(PRO)=A|91:C(SER)
       2.854       3.590       0.736       0.200       3.681    B|111:CA=CD1 (LEU)
       2.935       3.670       0.735       0.200       3.675    B|215:CB(LEU)=B|216:C(PRO)
       2.857       3.590       0.733       0.200       3.663    A|111:CA=CD1 (LEU)
       2.540       3.270       0.730       0.200       3.651    A|86:O(ASP)=A|87:C(PRO)
       2.812       3.540       0.728       0.200       3.639    B|122:CB=CE (LYS)
       2.875       3.600       0.725       0.200       3.626    A|89:CA(GLU)=A|90:CA(PRO)
       2.797       3.520       0.723       0.200       3.614    B|9:N(ARG)=B|10:CD(PRO)
       3.133       3.840       0.707       0.200       3.537    B|86:CB(ASP)=B|90:CD(PRO)
       3.156       3.860       0.704       0.200       3.518    A|215:CD2(LEU)=A|220:CG(MET)
       2.497       3.190       0.693       0.200       3.463    A|90:O=CB (PRO)
       3.187       3.880       0.693       0.200       3.463    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.498       3.190       0.692       0.200       3.462    A|186:O(HIS)=A|187:CD(PRO)
       2.854       3.540       0.686       0.200       3.429    B|204:CG2(ILE)=B|205:N(GLN)
       2.835       3.520       0.685       0.200       3.423    A|9:N(ARG)=A|10:CD(PRO)
       2.596       3.270       0.674       0.200       3.371    A|217:O(GLU)=A|218:C(GLU)
       2.855       3.520       0.665       0.200       3.327    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.729       3.390       0.661       0.200       3.304    B|57:C=CG2 (ILE)
       2.859       3.520       0.661       0.200       3.304    A|187:CD(PRO)=A|188:N(VAL)
       2.910       3.570       0.660       0.200       3.300    A|86:CA(ASP)=A|87:CD(PRO)
       2.935       3.590       0.655       0.200       3.277    A|289:CA=CD1 (LEU)
       3.205       3.860       0.655       0.200       3.275    A|187:CD(PRO)=A|188:CG2(VAL)
       2.917       3.570       0.653       0.200       3.264    A|37:CA(ARG)=A|38:CD(PRO)
       2.942       3.590       0.648       0.200       3.238    B|289:CA=CD1 (LEU)
       2.623       3.270       0.647       0.200       3.237    A|216:C(PRO)=A|217:O(GLU)
       2.793       3.440       0.647       0.200       3.236    A|23:O(TYR)=A|85:CB(ASN)
       2.948       3.590       0.642       0.200       3.208    A|215:CA=CD2 (LEU)
       2.803       3.440       0.637       0.200       3.186    A|214:O(SER)=A|216:CD(PRO)
       2.584       3.220       0.636       0.200       3.179    B|89:O(GLU)=B|90:CA(PRO)
       3.205       3.840       0.635       0.200       3.176    B|19:CG(PRO)=B|170:CA(GLY)
       2.935       3.570       0.635       0.200       3.175    B|37:CA(ARG)=B|38:CD(PRO)
       2.744       3.370       0.626       0.200       3.132    A|90:C=CD (PRO)
       2.950       3.570       0.620       0.200       3.100    B|9:CA(ARG)=B|10:CD(PRO)
       2.972       3.590       0.618       0.200       3.088    B|12:CA=CD2 (LEU)
       2.973       3.590       0.617       0.200       3.084    B|31:CA=CD2 (LEU)
       3.259       3.870       0.611       0.200       3.056    B|186:CB(HIS)=B|187:CA(PRO)
       2.431       3.040       0.609       0.200       3.046    B|92:O(GLY)=B|93:O(LEU)
       2.853       3.460       0.607       0.200       3.037    A|205:OE1(GLN)=A|215:CD1(LEU)
       2.983       3.590       0.607       0.200       3.034    B|104:CA=CD1 (LEU)
       2.935       3.540       0.605       0.200       3.023    A|230:CB=CE (LYS)
       2.987       3.590       0.603       0.200       3.017    A|247:CA=CD2 (LEU)
       2.218       2.820       0.602       0.200       3.009    A|217:O(GLU)=A|219:N(THR)
       3.220       3.820       0.600       0.200       3.002    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)
             6.01                B|178:O (GLU)        
             5.26                B|207:O (ILE)        
             5.08                B|207:C (ILE)        
             4.73                A|183:CB (SER)       
             4.72                A|183:OG (SER)       
             4.59                B|207:CD1 (ILE)      
             4.38                A|156:N (ASP)        
             4.36                B|178:CB (GLU)       
             4.29                B|156:N (ASP)        
             4.12                B|207:CG1 (ILE)      
             4.02                B|207:CA (ILE)       
             3.64                A|283:NZ (LYS)       
             3.61                A|7:O (THR)          
             3.59                A|183:CA (SER)       
             3.58                B|283:NZ (LYS)       
             3.36                B|178:C (GLU)        
             3.27                B|207:CB (ILE)       
             3.25                A|7:C (THR)          
             3.15                A|183:C (SER)        
             3.01                B|207:CG2 (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
            98.29                A|35:CG (GLN)        
            98.29                B|35:CG (GLN)        
            94.71                B|154:CG2 (THR)      
            94.71                A|154:CG2 (THR)      
            90.52                B|234:CG (LYS)       
            90.52                A|234:CG (LYS)       
            89.97                A|177:NE2 (GLN)      
            89.97                B|177:NE2 (GLN)      
            89.78                B|35:OE1 (GLN)       
            89.78                A|35:OE1 (GLN)       
            88.67                B|177:OE1 (GLN)      
            88.67                A|177:OE1 (GLN)      
            87.29                B|22:CG (LYS)        
            87.29                A|22:CG (LYS)        
            87.09                A|104:CD1 (LEU)      
            87.09                B|104:CD1 (LEU)      
            86.51                B|104:CD2 (LEU)      
            86.51                A|104:CD2 (LEU)      
            85.96                A|260:CG (MET)       
            85.96                B|260:CG (MET)       
            85.45                A|154:OG1 (THR)      
            85.45                B|154:OG1 (THR)      
            83.26                B|26:OE2 (GLU)       
            83.26                A|26:OE2 (GLU)       
            83.00                A|234:CD (LYS)       
            83.00                B|234:CD (LYS)       
            80.77                B|22:CE (LYS)        
            80.77                A|22:CE (LYS)        
            79.44                B|181:OE1 (GLU)      
            79.44                A|181:OE1 (GLU)      
            77.93                B|26:OE1 (GLU)       
            77.93                A|26:OE1 (GLU)       
            77.91                A|260:CE (MET)       
            77.91                B|260:CE (MET)       
            71.76                B|178:OE2 (GLU)      
            70.83                A|35:NE2 (GLN)       
            70.83                B|35:NE2 (GLN)       
            68.40                B|178:CD (GLU)       
            66.19                A|181:CD (GLU)       
            66.19                B|181:CD (GLU)       
            63.15                A|183:O (SER)        
            63.05                A|234:CE (LYS)       
            63.05                B|234:CE (LYS)       
            62.87                B|178:OE1 (GLU)      
            61.12                B|63:NE2 (GLN)       
            61.12                A|63:NE2 (GLN)       
            60.17                A|7:O (THR)          
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.170
        17.7     A|90:CG(PRO)        
        17.1     A|186:C(HIS)        
        16.6     A|90:O(PRO)         
        15.8     A|186:O(HIS)        
        14.5     A|187:CD(PRO)       
        13.3     A|186:CA(HIS)       
        13.0     A|187:N(PRO)        
        12.3     A|217:O(GLU)        
        12.1     B|222:O(PHE)        
        11.9     A|187:CA(PRO)       
        11.9     A|90:C(PRO)         
        10.3     A|186:N(HIS)        
        10.3     A|38:CB(PRO)        
        10.2     B|90:CD(PRO)        
         9.9     A|86:O(ASP)         
         9.6     B|187:CA(PRO)       
         9.3     A|185:C(THR)        
         9.1     A|89:CG(GLU)        
         8.9     A|215:CD2(LEU)      
         8.8     B|215:CB(LEU)       
         8.8     B|9:CA(ARG)         
         8.1     A|90:CA(PRO)        
         8.1     A|90:CD(PRO)        
         8.1     A|86:N(ASP)         
         8.0     A|247:CD2(LEU)      
         8.0     B|218:O(GLU)        
         7.9     B|155:C(TRP)        
         7.7     B|89:CA(GLU)        
         7.7     B|215:C(LEU)        
         7.7     B|185:O(THR)        
         7.4     B|90:CA(PRO)        
         7.4     A|86:CA(ASP)        
         7.3     A|87:C(PRO)         
         7.3     A|87:CB(PRO)        
         7.2     A|187:C(PRO)        
         7.1     B|122:N(LYS)        
         7.1     B|9:CG(ARG)         
         7.1     B|243:CG1(VAL)      
         7.0     A|205:N(GLN)        
         7.0     B|218:N(GLU)        
         6.9     B|215:CA(LEU)       
         6.9     B|93:O(LEU)         
         6.9     A|90:CB(PRO)        
         6.8     A|205:CA(GLN)       
         6.8     A|204:C(ILE)        
         6.7     B|10:C(PRO)         
         6.7     B|205:N(GLN)        
         6.7     B|186:CA(HIS)       
         6.6     A|10:CD(PRO)        
         6.6     A|216:O(PRO)        
         6.6     B|86:CA(ASP)        
         6.6     A|204:O(ILE)        
         6.5     A|89:CA(GLU)        
         6.5     B|219:O(THR)        
         6.5     B|186:O(HIS)        
         6.5     B|219:CB(THR)       
         6.4     B|122:CA(LYS)       
         6.3     B|204:C(ILE)        
         6.3     B|223:CB(MET)       
         6.2     A|89:O(GLU)         
         6.2     B|10:CD(PRO)        
         6.2     B|186:C(HIS)        
         6.2     B|214:O(SER)        
         6.1     A|216:C(PRO)        
         6.0     A|93:O(LEU)         
         6.0     B|187:N(PRO)        
         6.0     A|204:CG2(ILE)      
         5.9     B|89:CG(GLU)        
         5.9     A|242:C(THR)        
         5.9     B|215:O(LEU)        
         5.9     A|109:CA(LEU)       
         5.8     A|91:O(SER)         
         5.8     A|85:C(ASN)         
         5.8     A|87:CA(PRO)        
         5.8     A|188:N(VAL)        
         5.8     B|184:CG(ARG)       
         5.8     A|58:CD2(LEU)       
         5.7     B|18:CA(VAL)        
         5.7     B|222:C(PHE)        
         5.7     B|247:CD1(LEU)      
         5.7     B|87:CA(PRO)        
         5.7     A|57:CG2(ILE)       
         5.7     B|216:CA(PRO)       
         5.6     A|218:C(GLU)        
         5.6     A|87:O(PRO)         
         5.5     B|204:O(ILE)        
         5.5     A|9:CA(ARG)         
         5.4     B|90:N(PRO)         
         5.4     A|10:C(PRO)         
         5.4     A|91:C(SER)         
         5.4     B|218:C(GLU)        
         5.2     A|215:CA(LEU)       
         5.1     B|218:CA(GLU)       
         5.1     B|57:CG2(ILE)       
         5.1     A|94:CB(GLU)        
         5.1     B|19:CD(PRO)        
         5.0     A|219:N(THR)        
         5.0     B|104:CD1(LEU)      
         5.0     B|155:CA(TRP)       
         4.9     B|187:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
