 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0143       0.729      5015.92       1.063
     ANGL bond angles (degs)        6406       2.000        1.64       1.022     13375.18       2.088
     TORS split-harmonic tors       1049       0.000       23.64       1.511         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.64                  3280.43       3.127
     TRIG.onal planes (angs)         110       2.000      0.0159       0.796       139.23       1.266
     PLAN general plane (angs)       666       5.000      0.0224       1.118      4163.03       6.251
     BCORrelations (angs*2)         4718      20.000       1.618       0.276      7194.16       1.525
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5306       4.000                             44927.29
     CHIRAL (gelly semiharmon)       584       5.000                                36.80
     SIM similarity restraint for NCS and/or TARGET                               8319.82
     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                           4.43 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         6 bond lengths. Worst is    10.9 sigs     1.44 Angs B|89:C=O (GLU)
 WARNING:        31 bond angles.  Worst is     9.2 sigs    98.81 degs B|90:CA=N=CD (PRO)
 WARNING:         3 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:        21 idealD contacts. Worst    13.7 sigs     0.69 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0143         1.635  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.435       1.229      -0.206       0.019     -10.852    B|89:C=O (GLU)
       1.895       1.495      -0.400       0.050      -8.007    B|187:CB=CG (PRO)
       1.473       1.338      -0.135       0.019      -7.105    B|89:C(GLU)=B|90:N(PRO)
       1.825       1.495      -0.330       0.050      -6.593    A|87:CB=CG (PRO)
       1.738       1.506      -0.232       0.039      -5.937    A|90:CB=CG (PRO)
       1.642       1.524      -0.118       0.020      -5.890    B|90:CA=C (PRO)
       1.344       1.502       0.158       0.033       4.801    A|38:CG=CD (PRO)
       1.237       1.336       0.099       0.023       4.325    A|90:C(PRO)=A|91:N(SER)
       1.630       1.533      -0.097       0.023      -4.230    B|215:CA=CB (LEU)
       1.418       1.338      -0.080       0.019      -4.210    B|215:C(LEU)=B|216:N(PRO)
       1.410       1.515       0.105       0.025       4.198    B|9:CG=CD (ARG)
       1.631       1.525      -0.106       0.026      -4.088    B|215:CA=C (LEU)
       1.428       1.336      -0.092       0.023      -4.009    B|214:C(SER)=B|215:N(LEU)
       1.393       1.460       0.067       0.017       3.964    B|9:CD=NE (ARG)
       1.424       1.336      -0.088       0.023      -3.815    B|88:C(GLY)=B|89:N(GLU)
       1.466       1.533       0.067       0.018       3.738    A|90:CA=CB (PRO)
       1.385       1.459       0.074       0.020       3.718    A|91:N=CA (SER)
       1.676       1.495      -0.181       0.050      -3.612    B|216:CB=CG (PRO)
       1.419       1.336      -0.083       0.023      -3.603    A|185:C(THR)=A|186:N(HIS)
       1.618       1.525      -0.093       0.026      -3.562    B|89:CA=C (GLU)
       1.427       1.521       0.094       0.027       3.499    B|9:CB=CG (ARG)
       1.616       1.543      -0.073       0.021      -3.474    A|188:CA=CB (VAL)
       1.616       1.502      -0.114       0.033      -3.452    B|90:CG=CD (PRO)
       1.522       1.474      -0.048       0.014      -3.403    B|187:CD=N (PRO)
       1.613       1.525      -0.088       0.026      -3.395    B|186:CA=C (HIS)
       1.274       1.338       0.064       0.019       3.357    A|37:C(ARG)=A|38:N(PRO)
       1.271       1.500       0.229       0.069       3.317    B|204:CG1=CD1 (ILE)
       1.439       1.525       0.086       0.026       3.316    A|86:CA=C (ASP)
       1.283       1.326       0.043       0.013       3.288    B|9:CZ=NH2 (ARG)
       1.609       1.525      -0.084       0.026      -3.216    B|86:CA=C (ASP)
       1.284       1.326       0.042       0.013       3.213    B|9:NE=CZ (ARG)
       1.609       1.543      -0.066       0.021      -3.126    B|188:CA=CB (VAL)
       1.616       1.544      -0.072       0.023      -3.115    B|204:CA=CB (ILE)
       1.468       1.535       0.067       0.022       3.036    B|9:CA=CB (ARG)
       1.604       1.525      -0.079       0.026      -3.022    A|7:CA=C (THR)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      98.811     111.700      12.889       1.400       9.207    B|90:CA=N=CD (PRO)
     126.263     110.200     -16.063       1.900      -8.454    B|215:CB=CA=C (LEU)
     142.700     121.700     -21.000       2.500      -8.400    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      91.113     103.200      12.087       1.500       8.058    B|90:CG=CD=N (PRO)
     104.076     120.600      16.524       2.200       7.511    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     137.928     117.100     -20.828       2.800      -7.439    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     105.379     120.100      14.721       2.100       7.010    B|215:CA=C=O (LEU)
     136.668     117.100     -19.568       2.800      -6.989    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      92.403     111.000      18.597       2.700       6.888    B|218:N=CA=C (GLU)
     138.303     121.700     -16.603       2.500      -6.641    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     103.104     113.600      10.496       1.700       6.174    B|186:CA=CB=CG (HIS)
      82.890     106.500      23.610       3.900       6.054    B|90:CB=CG=CD (PRO)
     136.561     121.700     -14.861       2.500      -5.945    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     140.900     127.000     -13.900       2.400      -5.792    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      95.424     111.000      15.576       2.700       5.769    A|186:N=CA=C (HIS)
      96.539     103.300       6.761       1.200       5.634    B|187:N=CA=CB (PRO)
     101.012     113.400      12.388       2.200       5.631    A|89:CA=CB=CG (GLU)
      96.244     111.000      14.756       2.700       5.465    A|204:N=CA=C (ILE)
     100.323     111.700      11.377       2.100       5.417    B|90:CB=CA=C (PRO)
      96.431     111.000      14.569       2.700       5.396    B|222:N=CA=C (PHE)
     100.889     110.600       9.711       1.800       5.395    B|94:N=CA=CB (GLU)
     101.628     113.400      11.772       2.200       5.351    B|9:CA=CB=CG (ARG)
      96.579     111.000      14.421       2.700       5.341    A|242:N=CA=C (THR)
      96.625     111.000      14.375       2.700       5.324    B|204:N=CA=C (ILE)
     109.008     120.100      11.092       2.100       5.282    B|186:CA=C=O (HIS)
     101.801     113.400      11.599       2.200       5.272    A|86:CA=CB=CG (ASP)
     127.058     119.300      -7.758       1.500      -5.172    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
      98.332     111.600      13.268       2.600       5.103    B|9:CB=CG=CD (ARG)
     124.740     111.000     -13.740       2.700      -5.089    B|86:N=CA=C (ASP)
      98.921     112.100      13.179       2.600       5.069    A|216:N=CA=C (PRO)
     100.679     114.200      13.521       2.700       5.008    A|13:CB=CG=CD (GLU)
     101.622     110.600       8.978       1.800       4.988    A|205:N=CA=CB (GLN)
      97.627     111.000      13.373       2.700       4.953    B|185:N=CA=C (THR)
     126.583     119.300      -7.283       1.500      -4.855    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     106.548     117.200      10.652       2.200       4.842    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     101.846     111.800       9.954       2.100       4.740    B|9:CG=CD=NE (ARG)
     130.281     117.100     -13.181       2.800      -4.707    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     102.138     110.600       8.462       1.800       4.701    B|205:N=CA=CB (GLN)
     102.155     110.600       8.445       1.800       4.692    A|218:N=CA=CB (GLU)
     130.228     117.100     -13.128       2.800      -4.689    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.219     121.700     -11.519       2.500      -4.608    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
      98.578     111.000      12.422       2.700       4.601    B|155:N=CA=C (TRP)
     101.235     110.400       9.165       2.000       4.583    B|208:N=CA=CB (LEU)
     133.047     121.700     -11.347       2.500      -4.539    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     133.020     121.700     -11.320       2.500      -4.528    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     132.926     121.700     -11.226       2.500      -4.490    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     123.061     111.000     -12.061       2.700      -4.467    B|122:N=CA=C (LYS)
     123.672     110.500     -13.172       3.000      -4.391    B|104:CD1=CG=CD2 (LEU)
     100.812     112.100      11.288       2.600       4.341    A|90:N=CA=C (PRO)
     132.453     121.700     -10.753       2.500      -4.301    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     112.938     121.100       8.162       1.900       4.296    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     111.150     120.100       8.950       2.100       4.262    B|86:CA=C=O (ASP)
     132.331     121.700     -10.631       2.500      -4.252    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     126.532     117.200      -9.332       2.200      -4.242    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     124.829     115.300      -9.529       2.300      -4.143    B|215:CA=CB=CG (LEU)
      99.862     111.000      11.138       2.700       4.125    A|37:N=CA=C (ARG)
      99.908     111.000      11.092       2.700       4.108    A|86:N=CA=C (ASP)
     128.809     121.100      -7.709       1.900      -4.057    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     105.846     111.500       5.654       1.400       4.038    A|187:CA=N=CD (PRO)
     102.359     110.400       8.041       2.000       4.021    B|20:N=CA=CB (LEU)
     122.049     111.600     -10.449       2.600      -4.019    B|22:CB=CG=CD (LYS)
     100.190     111.000      10.810       2.700       4.004    B|93:N=CA=C (LEU)
     105.950     117.100      11.150       2.800       3.982    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     121.527     111.000     -10.527       2.700      -3.899    A|147:N=CA=C (LYS)
      98.645     103.300       4.655       1.200       3.879    A|38:N=CA=CB (PRO)
     122.050     111.600     -10.450       2.700      -3.870    B|185:CB=CA=C (THR)
     111.985     120.100       8.115       2.100       3.864    A|86:CA=C=O (ASP)
     121.390     111.000     -10.390       2.700      -3.848    B|147:N=CA=C (LYS)
     131.274     121.700      -9.574       2.500      -3.830    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     131.259     121.700      -9.559       2.500      -3.824    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
      96.780     104.000       7.220       1.900       3.800    A|90:CA=CB=CG (PRO)
     131.166     121.700      -9.466       2.500      -3.787    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     131.153     121.700      -9.453       2.500      -3.781    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     131.114     121.700      -9.414       2.500      -3.766    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     131.114     121.700      -9.414       2.500      -3.765    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.992     121.700      -9.292       2.500      -3.717    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.939     121.700      -9.239       2.500      -3.696    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     117.655     110.400      -7.255       2.000      -3.628    B|89:CB=CA=C (GLU)
     121.364     113.400      -7.964       2.200      -3.620    A|234:CA=CB=CG (LYS)
     102.930     112.100       9.170       2.600       3.527    A|187:N=CA=C (PRO)
     116.978     110.300      -6.678       1.900      -3.515    A|154:N=CA=CB (THR)
     101.529     111.000       9.471       2.700       3.508    B|37:N=CA=C (ARG)
     124.556     119.300      -5.256       1.500      -3.504    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     103.396     110.400       7.004       2.000       3.502    A|220:CB=CA=C (MET)
     104.305     110.600       6.295       1.800       3.497    B|121:N=CA=CB (GLN)
     126.892     117.100      -9.792       2.800      -3.497    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     117.625     111.000      -6.625       1.900      -3.487    B|204:CA=CB=CG1 (ILE)
     114.522     121.100       6.578       1.900       3.462    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     103.872     111.400       7.528       2.200       3.422    B|204:CG1=CB=CG2 (ILE)
     103.599     110.400       6.801       2.000       3.401    A|13:CB=CA=C (GLU)
     120.825     113.400      -7.425       2.200      -3.375    B|120:CA=CB=CG (ASP)
     113.016     120.100       7.084       2.100       3.373    B|218:CA=C=O (GLU)
     116.639     110.600      -6.039       1.800      -3.355    A|9:N=CA=CB (ARG)
     102.025     111.000       8.975       2.700       3.324    B|215:N=CA=C (LEU)
     129.942     121.700      -8.242       2.500      -3.297    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
      99.345     103.300       3.955       1.200       3.296    A|87:N=CA=CB (PRO)
     109.965     117.200       7.235       2.200       3.289    B|121:CA(GLN)=B|121:C(GLN)=B|122:N(LYS)
     121.553     128.400       6.847       2.100       3.260    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
     129.843     121.700      -8.143       2.500      -3.257    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     129.767     121.700      -8.067       2.500      -3.227    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.114      90.000      86.886      20.000       4.344    A|81:CA=CB=CG=CD1 (PHE)
       5.598      90.000      84.402      20.000       4.220    B|81:CA=CB=CG=CD1 (PHE)
    -120.001    -180.000     -59.999      15.000      -4.000    A|58:CA=CB=CG=CD2 (LEU)
    -119.882     -60.000      59.882      15.000       3.992    B|184:CB=CG=CD=NE (ARG)
      10.592      90.000      79.408      20.000       3.970    B|53:CA=CB=CG=CD1 (TRP)
     120.689     180.000      59.311      15.000       3.954    B|154:N=CA=CB=CG2 (THR)
      11.673      90.000      78.327      20.000       3.916    A|53:CA=CB=CG=CD1 (TRP)
    -121.917    -180.000     -58.083      15.000      -3.872    A|181:N=CA=CB=CG (GLU)
     121.932     180.000      58.068      15.000       3.871    B|260:CA=CB=CG=SD (MET)
    -121.939    -180.000     -58.061      15.000      -3.871    A|184:CB=CG=CD=NE (ARG)
     122.139     180.000      57.861      15.000       3.857    B|57:N=CA=CB=CG2 (ILE)
     117.773      60.000     -57.773      15.000      -3.852    B|217:N=CA=CB=CG (GLU)
      14.421      90.000      75.579      20.000       3.779    A|139:CA=CB=CG=CD1 (TYR)
     116.422      60.000     -56.422      15.000      -3.761    A|223:CB=CG=SD=CE (MET)
      14.895      90.000      75.105      20.000       3.755    B|139:CA=CB=CG=CD1 (TYR)
     123.882     180.000      56.118      15.000       3.741    B|217:CA=CB=CG=CD (GLU)
     115.854      60.000     -55.854      15.000      -3.724    B|234:CG=CD=CE=NZ (LYS)
       4.524      60.000      55.476      15.000       3.698    B|230:CG=CD=CE=NZ (LYS)
     114.960      60.000     -54.960      15.000      -3.664    B|122:CG=CD=CE=NZ (LYS)
    -125.158    -180.000     -54.842      15.000      -3.656    A|106:CA=CB=CG=CD (LYS)
     125.207     180.000      54.793      15.000       3.653    B|94:CA=CB=CG=CD (GLU)
      -5.705     -60.000     -54.295      15.000      -3.620    B|31:CA=CB=CG=CD2 (LEU)
     126.468     180.000      53.532      15.000       3.569    A|283:CG=CD=CE=NZ (LYS)
    -126.746    -180.000     -53.254      15.000      -3.550    A|182:CA=CB=CG=CD2 (LEU)
    -160.839     -90.000      70.839      20.000       3.542    A|186:CA=CB=CG=ND1 (HIS)
     126.997     180.000      53.003      15.000       3.534    A|204:N=CA=CB=CG2 (ILE)
     127.289     180.000      52.711      15.000       3.514    A|111:CA=CB=CG=CD2 (LEU)
    -127.314    -180.000     -52.686      15.000      -3.512    B|287:N=CA=CB=SG (CYS)
    -112.670     -60.000      52.670      15.000       3.511    B|31:N=CA=CB=CG (LEU)
     112.060      60.000     -52.060      15.000      -3.471    B|147:CA=CB=CG=CD (LYS)
     128.457     180.000      51.543      15.000       3.436    B|111:CA=CB=CG=CD2 (LEU)
    -111.460     -60.000      51.460      15.000       3.431    B|209:N=CA=CB=CG (GLU)
    -128.713    -180.000     -51.287      15.000      -3.419    B|182:CA=CB=CG=CD2 (LEU)
     128.721     180.000      51.279      15.000       3.419    A|289:CA=CB=CG=CD2 (LEU)
    -129.114    -180.000     -50.886      15.000      -3.392    A|287:N=CA=CB=SG (CYS)
    -129.293    -180.000     -50.707      15.000      -3.380    B|289:N=CA=CB=CG (LEU)
    -110.649     -60.000      50.649      15.000       3.377    A|93:CA=CB=CG=CD2 (LEU)
    -129.397    -180.000     -50.603      15.000      -3.374    A|289:N=CA=CB=CG (LEU)
    -110.527     -60.000      50.527      15.000       3.368    A|209:N=CA=CB=CG (GLU)
    -129.526    -180.000     -50.474      15.000      -3.365    B|58:CA=CB=CG=CD2 (LEU)
    -130.232    -180.000     -49.768      15.000      -3.318    A|184:N=CA=CB=CG (ARG)
     130.680     180.000      49.320      15.000       3.288    B|289:CA=CB=CG=CD2 (LEU)
    -130.721    -180.000     -49.279      15.000      -3.285    B|242:N=CA=CB=CG2 (THR)
    -130.743    -180.000     -49.257      15.000      -3.284    A|60:N=CA=CB=CG (MET)
     108.988      60.000     -48.988      15.000      -3.266    B|220:CA=CB=CG=SD (MET)
     108.819      60.000     -48.819      15.000      -3.255    B|209:CA=CB=CG=CD (GLU)
    -108.797     -60.000      48.797      15.000       3.253    A|206:CB=CG=CD=CE (LYS)
    -131.290    -180.000     -48.710      15.000      -3.247    B|275:CA=CB=CG=CD (ARG)
    -131.470    -180.000     -48.530      15.000      -3.235    A|275:CA=CB=CG=CD (ARG)
    -131.587    -180.000     -48.413      15.000      -3.228    A|12:N=CA=CB=CG (LEU)
     108.391      60.000     -48.391      15.000      -3.226    A|209:CA=CB=CG=CD (GLU)
    -108.377     -60.000      48.377      15.000       3.225    B|12:N=CA=CB=CG (LEU)
    -131.904    -180.000     -48.096      15.000      -3.206    A|234:CA=CB=CG=CD (LYS)
    -132.139    -180.000     -47.861      15.000      -3.191    B|60:N=CA=CB=CG (MET)
    -107.589     -60.000      47.589      15.000       3.173    B|206:CB=CG=CD=CE (LYS)
    -107.421     -60.000      47.421      15.000       3.161    B|9:N=CA=CB=CG (ARG)
    -107.367     -60.000      47.367      15.000       3.158    B|260:CB=CG=SD=CE (MET)
     132.841     180.000      47.159      15.000       3.144    A|94:CA=CB=CG=CD (GLU)
    -107.147     -60.000      47.147      15.000       3.143    A|41:CA=CB=CG=CD2 (LEU)
    -106.935     -60.000      46.935      15.000       3.129    B|41:CA=CB=CG=CD2 (LEU)
    -106.782     -60.000      46.782      15.000       3.119    A|220:N=CA=CB=CG (MET)
    -106.453     -60.000      46.453      15.000       3.097    B|181:CA=CB=CG=CD (GLU)
     105.994      60.000     -45.994      15.000      -3.066    A|147:CA=CB=CG=CD (LYS)
    -134.170    -180.000     -45.830      15.000      -3.055    A|223:N=CA=CB=CG (MET)
     134.346     180.000      45.654      15.000       3.044    A|234:N=CA=CB=CG (LYS)
    -105.184     -60.000      45.184      15.000       3.012    B|181:N=CA=CB=CG (GLU)
    -134.935    -180.000     -45.065      15.000      -3.004    B|260:N=CA=CB=CG (MET)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.073       0.020       3.671    A|13:CD=CG=OE1=OE2 (GLU)
       0.064       0.020       3.216    A|86:CG=CB=OD1=OD2 (ASP)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.130       0.020       6.518    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.103       0.020       5.129    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.100       0.020       5.004    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.094       0.020       4.693    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.089       0.020       4.441    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.088       0.020       4.423    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.088       0.020       4.422    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.085       0.020       4.260    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.084       0.020       4.203    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.080       0.020       3.999    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.078       0.020       3.894    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.069       0.020       3.440    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.068       0.020       3.419    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.068       0.020       3.394    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.692       3.440       2.748       0.200      13.741    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.228       3.520       2.292       0.200      11.459    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.493       3.670       2.177       0.200      10.887    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.710       3.520       1.810       0.200       9.052    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.873       3.670       1.797       0.200       8.986    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.153       3.670       1.517       0.200       7.585    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.363       3.840       1.477       0.200       7.385    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.058       3.440       1.382       0.200       6.912    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.102       3.440       1.338       0.200       6.688    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.220       3.520       1.300       0.200       6.501    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.559       3.840       1.281       0.200       6.404    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.383       3.570       1.187       0.200       5.934    B|18:CA(VAL)=B|19:CD(PRO)
       2.261       3.440       1.179       0.200       5.893    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.267       3.440       1.173       0.200       5.864    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.901       3.040       1.139       0.200       5.697    B|219:O(THR)=B|222:O(PHE)
       1.908       3.040       1.132       0.200       5.658    B|214:O(SER)=B|215:O(LEU)
       2.321       3.440       1.119       0.200       5.595    A|214:O(SER)=A|216:CD(PRO)
       2.762       3.880       1.118       0.200       5.590    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.554       3.670       1.116       0.200       5.579    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.448       3.540       1.092       0.200       5.458    A|204:CG2(ILE)=A|205:N(GLN)
       2.595       3.670       1.075       0.200       5.373    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.557       3.550       0.993       0.200       4.964    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.452       3.440       0.988       0.200       4.942    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.203       3.190       0.987       0.200       4.936    A|186:O(HIS)=A|187:CD(PRO)
       2.863       3.840       0.977       0.200       4.884    B|19:CG(PRO)=B|170:CA(GLY)
       2.891       3.860       0.969       0.200       4.844    A|201:CG(LYS)=A|220:CE(MET)
       2.591       3.540       0.949       0.200       4.747    B|204:CG2(ILE)=B|205:N(GLN)
       1.872       2.820       0.948       0.200       4.740    A|87:O(PRO)=A|89:N(GLU)
       2.498       3.440       0.942       0.200       4.709    B|222:O(PHE)=B|223:CB(MET)
       2.507       3.440       0.933       0.200       4.666    A|90:O=CG (PRO)
       2.935       3.860       0.925       0.200       4.627    A|215:CD2(LEU)=A|220:CG(MET)
       2.601       3.520       0.919       0.200       4.597    A|187:CD(PRO)=A|188:N(VAL)
       2.126       3.040       0.914       0.200       4.572    B|203:O(GLU)=B|204:O(ILE)
       2.362       3.270       0.908       0.200       4.539    A|185:C(THR)=A|186:O(HIS)
       2.578       3.470       0.892       0.200       4.461    B|218:O(GLU)=B|219:CB(THR)
       1.848       2.740       0.892       0.200       4.459    B|14:OH(TYR)=B|166:OE2(GLU)
       1.849       2.740       0.891       0.200       4.457    A|14:OH(TYR)=A|166:OE2(GLU)
       2.481       3.370       0.889       0.200       4.447    A|89:C=CG (GLU)
       2.962       3.840       0.878       0.200       4.392    B|86:CB(ASP)=B|90:CD(PRO)
       2.645       3.520       0.875       0.200       4.373    B|184:CG=NH1 (ARG)
       2.986       3.840       0.854       0.200       4.268    A|10:CD(PRO)=A|11:CD(PRO)
       2.588       3.440       0.852       0.200       4.259    B|17:O(GLY)=B|19:CD(PRO)
       2.207       3.040       0.833       0.200       4.163    A|242:O(THR)=A|243:O(VAL)
       2.212       3.040       0.828       0.200       4.142    A|241:O(THR)=A|242:O(THR)
       2.218       3.040       0.822       0.200       4.108    A|203:O(GLU)=A|204:O(ILE)
       2.709       3.520       0.811       0.200       4.054    A|9:N(ARG)=A|10:CD(PRO)
       2.234       3.040       0.806       0.200       4.030    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.636       3.440       0.804       0.200       4.021    A|93:O(LEU)=A|94:CB(GLU)
       2.658       3.460       0.802       0.200       4.009    A|57:O=CG2 (ILE)
       3.060       3.860       0.800       0.200       4.000    A|187:CD(PRO)=A|188:CG2(VAL)
       2.240       3.040       0.800       0.200       3.998    B|92:O(GLY)=B|93:O(LEU)
       2.241       3.040       0.799       0.200       3.993    A|86:O(ASP)=A|87:O(PRO)
       3.023       3.820       0.797       0.200       3.986    A|215:CD2(LEU)=A|220:SD(MET)
       2.890       3.670       0.780       0.200       3.901    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       3.104       3.880       0.776       0.200       3.881    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.269       3.040       0.771       0.200       3.857    A|216:O(PRO)=A|217:O(GLU)
       2.499       3.270       0.771       0.200       3.856    B|93:O(LEU)=B|94:C(GLU)
       2.820       3.590       0.770       0.200       3.850    B|111:CA=CD1 (LEU)
       2.801       3.570       0.769       0.200       3.847    A|37:CA(ARG)=A|38:CD(PRO)
       2.752       3.520       0.768       0.200       3.842    A|217:CG(GLU)=A|218:N(GLU)
       2.822       3.590       0.768       0.200       3.839    A|111:CA=CD1 (LEU)
       2.710       3.470       0.760       0.200       3.802    A|87:O(PRO)=A|89:CA(GLU)
       2.510       3.270       0.760       0.200       3.801    A|85:O(ASN)=A|86:CG(ASP)
       3.086       3.840       0.754       0.200       3.771    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.686       3.440       0.754       0.200       3.768    B|7:O(THR)=B|11:CD(PRO)
       3.088       3.840       0.752       0.200       3.759    B|89:CG(GLU)=B|90:CG(PRO)
       2.519       3.270       0.751       0.200       3.755    A|185:O(THR)=A|186:C(HIS)
       2.472       3.220       0.748       0.200       3.741    A|86:CA=OD1 (ASP)
       2.775       3.520       0.745       0.200       3.723    B|146:CG(GLU)=B|149:ND1(HIS)
       2.298       3.040       0.742       0.200       3.712    A|85:O(ASN)=A|86:OD1(ASP)
       2.529       3.270       0.741       0.200       3.705    B|214:C(SER)=B|215:O(LEU)
       2.181       2.920       0.739       0.200       3.696    B|218:N=O (GLU)
       2.854       3.590       0.736       0.200       3.680    B|31:CA=CD2 (LEU)
       2.305       3.040       0.735       0.200       3.675    B|182:O(LEU)=B|185:O(THR)
       2.087       2.820       0.733       0.200       3.666    B|13:OE2(GLU)=B|22:NZ(LYS)
       2.640       3.370       0.730       0.200       3.648    A|90:C=CG (PRO)
       3.162       3.890       0.728       0.200       3.642    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.648       3.370       0.722       0.200       3.608    A|187:C=CD (PRO)
       2.549       3.270       0.721       0.200       3.607    A|86:O(ASP)=A|87:C(PRO)
       2.655       3.370       0.715       0.200       3.575    A|90:C=CD (PRO)
       2.825       3.540       0.715       0.200       3.573    B|122:CB=CE (LYS)
       2.887       3.600       0.713       0.200       3.564    A|89:CA(GLU)=A|90:CA(PRO)
       3.129       3.840       0.711       0.200       3.557    A|10:CG(PRO)=A|11:CD(PRO)
       2.870       3.570       0.700       0.200       3.502    A|86:CA(ASP)=A|87:CD(PRO)
       2.650       3.350       0.700       0.200       3.499    A|87:C(PRO)=A|89:N(GLU)
       2.826       3.520       0.694       0.200       3.472    B|9:N(ARG)=B|10:CD(PRO)
       2.606       3.300       0.694       0.200       3.471    A|242:CB(THR)=A|243:N(VAL)
       3.149       3.840       0.691       0.200       3.457    B|13:CG(GLU)=B|22:CD(LYS)
       2.650       3.340       0.690       0.200       3.450    B|222:O=CD2 (PHE)
       2.706       3.390       0.684       0.200       3.422    B|57:C=CG2 (ILE)
       2.586       3.270       0.684       0.200       3.418    A|217:O(GLU)=A|218:C(GLU)
       2.358       3.040       0.682       0.200       3.409    B|185:O(THR)=B|186:O(HIS)
       2.759       3.440       0.681       0.200       3.406    A|13:OE1(GLU)=A|22:CD(LYS)
       2.760       3.440       0.680       0.200       3.399    B|117:O(THR)=B|121:CB(GLN)
       2.895       3.570       0.675       0.200       3.375    A|100:CA(PRO)=A|101:CD(PRO)
       2.919       3.590       0.671       0.200       3.357    A|215:CA=CD2 (LEU)
       2.773       3.440       0.667       0.200       3.335    B|207:O(ILE)=B|210:CB(PHE)
       2.924       3.590       0.666       0.200       3.330    B|289:CA=CD1 (LEU)
       2.374       3.040       0.666       0.200       3.330    B|216:O(PRO)=B|218:O(GLU)
       2.797       3.460       0.663       0.200       3.315    B|57:O=CG2 (ILE)
 

  Have      0 atom centres with inverted chirality and 
            7 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)
             6.07                B|178:O (GLU)        
             5.08                B|178:CB (GLU)       
             5.00                B|99:OG1 (THR)       
             4.95                B|207:CG1 (ILE)      
             4.92                A|99:OG1 (THR)       
             4.87                B|207:C (ILE)        
             4.67                A|183:CB (SER)       
             3.84                A|183:OG (SER)       
             3.76                B|156:N (ASP)        
             3.72                B|207:CD1 (ILE)      
             3.68                A|156:N (ASP)        
             3.57                B|207:CA (ILE)       
             3.29                B|272:O (GLN)        
             3.28                B|22:CD (LYS)        
             3.28                A|272:O (GLN)        
             3.24                B|207:CG2 (ILE)      
             3.24                B|207:CB (ILE)       
             3.24                A|22:CD (LYS)        
             3.11                A|183:CA (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
            98.87                A|35:CG (GLN)        
            98.87                B|35:CG (GLN)        
            94.62                A|154:CG2 (THR)      
            94.62                B|154:CG2 (THR)      
            91.16                B|177:NE2 (GLN)      
            91.16                A|177:NE2 (GLN)      
            90.09                B|154:OG1 (THR)      
            90.09                A|154:OG1 (THR)      
            89.52                A|177:OE1 (GLN)      
            89.52                B|177:OE1 (GLN)      
            88.84                B|35:OE1 (GLN)       
            88.84                A|35:OE1 (GLN)       
            88.75                A|104:CD2 (LEU)      
            88.75                B|104:CD2 (LEU)      
            88.23                A|234:CG (LYS)       
            88.23                B|234:CG (LYS)       
            87.14                B|104:CD1 (LEU)      
            87.14                A|104:CD1 (LEU)      
            86.47                A|22:CG (LYS)        
            86.47                B|22:CG (LYS)        
            86.21                B|26:OE2 (GLU)       
            86.21                A|26:OE2 (GLU)       
            85.72                A|260:CG (MET)       
            85.72                B|260:CG (MET)       
            82.49                B|234:CD (LYS)       
            82.49                A|234:CD (LYS)       
            81.73                A|181:OE1 (GLU)      
            81.73                B|181:OE1 (GLU)      
            80.42                A|22:CE (LYS)        
            80.42                B|22:CE (LYS)        
            79.94                B|181:CD (GLU)       
            79.94                A|181:CD (GLU)       
            78.07                B|260:CE (MET)       
            78.07                A|260:CE (MET)       
            77.15                B|26:OE1 (GLU)       
            77.15                A|26:OE1 (GLU)       
            75.55                A|63:OE1 (GLN)       
            75.55                B|63:OE1 (GLN)       
            74.54                A|7:O (THR)          
            73.11                A|283:NZ (LYS)       
            73.11                B|283:NZ (LYS)       
            72.96                A|234:NZ (LYS)       
            72.96                B|234:NZ (LYS)       
            72.03                B|35:NE2 (GLN)       
            72.03                A|35:NE2 (GLN)       
            70.20                B|178:OE2 (GLU)      
            67.95                B|207:O (ILE)        
            65.96                B|178:CD (GLU)       
            65.85                A|183:O (SER)        
            65.30                B|178:OE1 (GLU)      
            64.69                A|234:CE (LYS)       
            64.69                B|234:CE (LYS)       
            62.04                B|63:NE2 (GLN)       
            62.04                A|63:NE2 (GLN)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.841
        83.3     A|90:CG(PRO)        
        53.8     A|89:OE2(GLU)       
        50.7     A|38:CB(PRO)        
        46.9     B|9:NH2(ARG)        
        40.0     A|89:CD(GLU)        
        35.3     A|90:CB(PRO)        
        29.0     A|89:CG(GLU)        
        29.0     A|90:CD(PRO)        
        24.5     A|187:CD(PRO)       
        22.3     B|9:CZ(ARG)         
        22.2     B|90:CD(PRO)        
        22.0     A|38:CG(PRO)        
        21.2     B|89:C(GLU)         
        21.0     B|215:C(LEU)        
        20.3     A|186:C(HIS)        
        19.9     B|215:CA(LEU)       
        17.8     A|87:CG(PRO)        
        17.6     B|90:N(PRO)         
        17.3     B|186:CA(HIS)       
        17.3     A|186:O(HIS)        
        17.1     A|187:N(PRO)        
        16.2     B|19:CD(PRO)        
        16.0     A|87:O(PRO)         
        15.9     B|222:O(PHE)        
        15.7     B|186:C(HIS)        
        15.5     B|215:O(LEU)        
        15.4     A|86:CA(ASP)        
        15.2     A|86:CG(ASP)        
        14.5     A|90:C(PRO)         
        14.5     A|10:CD(PRO)        
        13.8     B|187:N(PRO)        
        13.8     B|90:CA(PRO)        
        13.2     B|89:O(GLU)         
        13.1     A|86:OD1(ASP)       
        13.1     A|187:CA(PRO)       
        12.6     B|18:CA(VAL)        
        12.3     A|86:N(ASP)         
        12.3     A|90:CA(PRO)        
        12.1     B|218:O(GLU)        
        12.1     B|9:NH1(ARG)        
        12.0     A|217:O(GLU)        
        12.0     A|38:CA(PRO)        
        11.9     A|205:N(GLN)        
        11.8     A|90:O(PRO)         
        11.7     B|90:CG(PRO)        
        11.5     B|93:O(LEU)         
        11.3     A|89:OE1(GLU)       
        11.1     A|215:CD2(LEU)      
        10.9     A|86:O(ASP)         
        10.8     A|89:CA(GLU)        
        10.7     A|242:O(THR)        
        10.6     A|204:O(ILE)        
        10.6     A|86:C(ASP)         
        10.6     B|215:CB(LEU)       
        10.6     B|205:N(GLN)        
        10.4     A|85:C(ASN)         
        10.2     B|204:O(ILE)        
        10.1     B|122:N(LYS)        
        10.0     B|186:O(HIS)        
        10.0     A|87:CB(PRO)        
         9.9     B|187:CB(PRO)       
         9.9     A|204:CG2(ILE)      
         9.8     B|86:CA(ASP)        
         9.6     A|188:N(VAL)        
         9.6     B|187:CD(PRO)       
         9.6     B|216:N(PRO)        
         9.5     A|216:CD(PRO)       
         9.5     A|186:CA(HIS)       
         9.5     B|90:C(PRO)         
         9.4     A|11:CD(PRO)        
         9.4     A|205:CA(GLN)       
         9.3     A|204:C(ILE)        
         9.2     A|187:C(PRO)        
         9.2     B|122:CA(LYS)       
         9.0     B|204:C(ILE)        
         8.9     B|187:CA(PRO)       
         8.9     B|214:O(SER)        
         8.9     B|218:N(GLU)        
         8.8     B|9:CD(ARG)         
         8.7     B|219:O(THR)        
         8.7     A|185:C(THR)        
         8.6     B|185:C(THR)        
         8.6     A|89:N(GLU)         
         8.3     A|38:CD(PRO)        
         8.0     B|86:C(ASP)         
         7.9     B|9:CG(ARG)         
         7.9     B|121:C(GLN)        
         7.8     B|218:CA(GLU)       
         7.8     A|185:O(THR)        
         7.7     A|85:O(ASN)         
         7.7     A|242:C(THR)        
         7.7     B|121:CA(GLN)       
         7.7     A|216:C(PRO)        
         7.5     B|9:CA(ARG)         
         7.5     B|222:C(PHE)        
         7.4     B|204:CA(ILE)       
         7.4     A|87:CA(PRO)        
         7.4     B|187:CG(PRO)       
         7.4     B|243:CG1(VAL)      
         7.3     B|155:C(TRP)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
