 
 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      5021.17       1.064
     ANGL bond angles (degs)        6406       2.000        1.70       1.064     14512.76       2.265
     TORS split-harmonic tors       1049       0.000       23.75       1.517         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.75                  3294.03       3.140
     TRIG.onal planes (angs)         110       2.000      0.0158       0.792       138.13       1.256
     PLAN general plane (angs)       666       5.000      0.0232       1.159      4476.06       6.721
     BCORrelations (angs*2)         4718      20.000       1.641       0.280      7398.36       1.568
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5312       4.000                             48176.89
     CHIRAL (gelly semiharmon)       584       5.000                                46.14
     SIM similarity restraint for NCS and/or TARGET                               8512.56
     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                           4.77 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         6 bond lengths. Worst is     8.4 sigs     1.83 Angs A|90:CB=CG (PRO)
 WARNING:        35 bond angles.  Worst is    13.9 sigs    82.31 degs B|90:CG=CD=N (PRO)
 WARNING:         5 planes.       Worst is     6.2 sigs     0.12 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        27 idealD contacts. Worst    15.5 sigs     0.34 Angs A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0143         1.703  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.834       1.506      -0.328       0.039      -8.407    A|90:CB=CG (PRO)
       1.656       1.524      -0.132       0.020      -6.583    B|90:CA=C (PRO)
       1.810       1.495      -0.315       0.050      -6.310    B|187:CB=CG (PRO)
       1.700       1.502      -0.198       0.033      -6.000    B|90:CG=CD (PRO)
       1.670       1.525      -0.145       0.026      -5.596    B|86:CA=C (ASP)
       1.772       1.495      -0.277       0.050      -5.537    A|87:CB=CG (PRO)
       1.375       1.460       0.085       0.017       4.972    B|9:CD=NE (ARG)
       1.432       1.338      -0.094       0.019      -4.921    B|86:C(ASP)=B|87:N(PRO)
       1.430       1.338      -0.092       0.019      -4.860    B|215:C(LEU)=B|216:N(PRO)
       1.444       1.336      -0.108       0.023      -4.686    B|214:C(SER)=B|215:N(LEU)
       1.425       1.338      -0.087       0.019      -4.587    B|89:C(GLU)=B|90:N(PRO)
       1.438       1.336      -0.102       0.023      -4.450    A|185:C(THR)=A|186:N(HIS)
       1.717       1.495      -0.222       0.050      -4.447    B|216:CB=CG (PRO)
       1.408       1.515       0.107       0.025       4.288    B|9:CG=CD (ARG)
       1.365       1.502       0.137       0.033       4.150    A|38:CG=CD (PRO)
       1.659       1.506      -0.153       0.039      -3.932    B|19:CB=CG (PRO)
       1.154       1.229       0.075       0.019       3.923    B|186:C=O (HIS)
       1.426       1.336      -0.090       0.023      -3.921    B|88:C(GLY)=B|89:N(GLU)
       1.425       1.336      -0.089       0.023      -3.864    A|187:C(PRO)=A|188:N(VAL)
       1.654       1.506      -0.148       0.039      -3.796    A|187:CB=CG (PRO)
       1.534       1.459      -0.075       0.020      -3.756    B|89:N=CA (GLU)
       1.393       1.486       0.093       0.025       3.723    A|283:CE=NZ (LYS)
       1.269       1.338       0.069       0.019       3.653    A|37:C(ARG)=A|38:N(PRO)
       1.253       1.500       0.247       0.069       3.586    B|204:CG1=CD1 (ILE)
       1.440       1.513       0.073       0.021       3.494    A|86:CB=CG (ASP)
       1.615       1.525      -0.090       0.026      -3.467    B|89:CA=C (GLU)
       1.615       1.543      -0.072       0.021      -3.452    A|188:CA=CB (VAL)
       1.615       1.543      -0.072       0.021      -3.413    B|188:CA=CB (VAL)
       1.610       1.533      -0.077       0.023      -3.369    B|215:CA=CB (LEU)
       1.609       1.525      -0.084       0.026      -3.220    B|215:CA=C (LEU)
       1.606       1.535      -0.071       0.022      -3.216    B|89:CA=CB (GLU)
       1.441       1.525       0.084       0.026       3.214    A|85:CA=C (ASN)
       1.395       1.459       0.064       0.020       3.213    A|91:N=CA (SER)
       1.262       1.336       0.074       0.023       3.199    A|90:C(PRO)=A|91:N(SER)
       1.290       1.229      -0.061       0.019      -3.198    B|89:C=O (GLU)
       1.651       1.495      -0.156       0.050      -3.115    A|38:CB=CG (PRO)
       1.470       1.531       0.061       0.020       3.045    A|38:CA=CB (PRO)
       1.287       1.326       0.039       0.013       3.037    B|9:CZ=NH2 (ARG)
       1.519       1.459      -0.060       0.020      -3.021    B|215:N=CA (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      82.307     103.200      20.893       1.500      13.929    B|90:CG=CD=N (PRO)
     144.170     117.100     -27.070       2.800      -9.668    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
      99.865     120.100      20.235       2.100       9.636    B|215:CA=C=O (LEU)
     143.154     121.700     -21.454       2.500      -8.582    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     141.044     117.100     -23.944       2.800      -8.551    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     125.985     110.200     -15.785       1.900      -8.308    B|215:CB=CA=C (LEU)
     100.836     111.700      10.864       1.400       7.760    B|90:CA=N=CD (PRO)
      91.414     111.000      19.586       2.700       7.254    B|218:N=CA=C (GLU)
     107.625     121.100      13.475       1.900       7.092    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     138.534     121.700     -16.834       2.500      -6.734    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     106.544     120.600      14.056       2.200       6.389    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
      95.724     103.300       7.576       1.200       6.313    A|87:N=CA=CB (PRO)
     102.923     113.600      10.677       1.700       6.281    B|186:CA=CB=CG (HIS)
     122.720     110.400     -12.320       2.000      -6.160    B|89:CB=CA=C (GLU)
      94.574     111.000      16.426       2.700       6.084    A|186:N=CA=C (HIS)
     136.765     121.700     -15.065       2.500      -6.026    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      95.205     111.000      15.795       2.700       5.850    A|242:N=CA=C (THR)
      95.311     111.000      15.689       2.700       5.811    A|204:N=CA=C (ILE)
      95.504     111.000      15.496       2.700       5.739    B|204:N=CA=C (ILE)
     100.928     113.400      12.472       2.200       5.669    A|89:CA=CB=CG (GLU)
     108.200     120.100      11.900       2.100       5.667    B|186:CA=C=O (HIS)
      95.871     111.000      15.129       2.700       5.603    B|222:N=CA=C (PHE)
      97.585     112.100      14.515       2.600       5.583    A|216:N=CA=C (PRO)
     140.272     127.000     -13.272       2.400      -5.530    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      85.047     106.500      21.453       3.900       5.501    B|90:CB=CG=CD (PRO)
      96.829     103.300       6.471       1.200       5.393    B|90:N=CA=CB (PRO)
     100.777     111.700      10.923       2.100       5.201    B|90:CB=CA=C (PRO)
     100.237     114.200      13.963       2.700       5.172    A|13:CB=CG=CD (GLU)
     101.343     110.600       9.257       1.800       5.143    B|94:N=CA=CB (GLU)
     105.891     117.200      11.309       2.200       5.141    A|90:CA(PRO)=A|90:C(PRO)=A|91:N(SER)
     102.113     113.400      11.287       2.200       5.130    A|86:CA=CB=CG (ASP)
     131.402     117.100     -14.302       2.800      -5.108    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     109.510     120.100      10.590       2.100       5.043    B|86:CA=C=O (ASP)
     134.304     121.700     -12.604       2.500      -5.042    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
      95.681     103.200       7.519       1.500       5.013    B|187:CG=CD=N (PRO)
      97.716     111.000      13.284       2.700       4.920    B|185:N=CA=C (THR)
     101.846     110.600       8.754       1.800       4.863    A|205:N=CA=CB (GLN)
     101.890     110.600       8.710       1.800       4.839    A|218:N=CA=CB (GLU)
     133.786     121.700     -12.086       2.500      -4.834    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     133.762     121.700     -12.062       2.500      -4.825    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
      98.196     111.000      12.804       2.700       4.742    B|155:N=CA=C (TRP)
     123.709     111.000     -12.709       2.700      -4.707    B|86:N=CA=C (ASP)
     130.256     117.100     -13.156       2.800      -4.698    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     127.527     117.200     -10.327       2.200      -4.694    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     102.213     110.600       8.387       1.800       4.660    B|205:N=CA=CB (GLN)
     104.059     117.100      13.041       2.800       4.658    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     133.259     121.700     -11.559       2.500      -4.623    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     101.304     110.400       9.096       2.000       4.548    B|208:N=CA=CB (LEU)
     133.031     121.700     -11.331       2.500      -4.533    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     123.143     111.000     -12.143       2.700      -4.497    B|122:N=CA=C (LYS)
     132.789     121.700     -11.089       2.500      -4.436    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     101.566     110.400       8.834       2.000       4.417    B|20:N=CA=CB (LEU)
     132.539     121.700     -10.839       2.500      -4.336    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     132.033     121.700     -10.333       2.500      -4.133    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     101.360     112.100      10.740       2.600       4.131    A|187:N=CA=C (PRO)
     102.237     111.700       9.463       2.300       4.114    A|283:CD=CE=NZ (LYS)
     122.789     110.500     -12.289       3.000      -4.096    B|104:CD1=CG=CD2 (LEU)
      99.955     111.000      11.045       2.700       4.091    B|93:N=CA=C (LEU)
     100.030     111.000      10.970       2.700       4.063    A|86:N=CA=C (ASP)
     101.590     112.100      10.510       2.600       4.042    A|90:N=CA=C (PRO)
     125.293     119.300      -5.993       1.500      -3.995    A|86:C(ASP)=A|87:N(PRO)=A|87:CA(PRO)
     121.775     111.000     -10.775       2.700      -3.991    B|147:N=CA=C (LYS)
     121.738     111.000     -10.738       2.700      -3.977    A|147:N=CA=C (LYS)
     100.271     111.000      10.729       2.700       3.974    A|37:N=CA=C (ARG)
     131.555     121.700      -9.855       2.500      -3.942    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     131.500     121.700      -9.800       2.500      -3.920    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     111.926     120.100       8.174       2.100       3.892    A|86:CA=C=O (ASP)
      97.405     104.800       7.395       1.900       3.892    B|187:CA=CB=CG (PRO)
     131.426     121.700      -9.726       2.500      -3.890    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     103.706     111.800       8.094       2.100       3.854    B|9:CG=CD=NE (ARG)
     101.592     111.600      10.008       2.600       3.849    B|9:CB=CG=CD (ARG)
     128.370     121.100      -7.270       1.900      -3.826    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     131.260     121.700      -9.560       2.500      -3.824    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     102.755     110.400       7.645       2.000       3.822    A|220:CB=CA=C (MET)
     100.718     111.000      10.282       2.700       3.808    B|215:N=CA=C (LEU)
     118.231     111.000      -7.231       1.900      -3.806    B|204:CA=CB=CG1 (ILE)
     105.062     113.400       8.338       2.200       3.790    B|9:CA=CB=CG (ARG)
     123.929     115.300      -8.629       2.300      -3.752    B|215:CA=CB=CG (LEU)
     121.649     113.400      -8.249       2.200      -3.749    A|234:CA=CB=CG (LYS)
     103.162     111.400       8.238       2.200       3.745    B|204:CG1=CB=CG2 (ILE)
     131.025     121.700      -9.325       2.500      -3.730    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.996     121.700      -9.296       2.500      -3.719    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.970     121.700      -9.270       2.500      -3.708    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     117.795     110.400      -7.395       2.000      -3.697    B|186:CB=CA=C (HIS)
     127.389     117.100     -10.289       2.800      -3.675    A|10:CA(PRO)=A|10:C(PRO)=A|11:N(PRO)
     130.773     121.700      -9.073       2.500      -3.629    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     130.728     121.700      -9.028       2.500      -3.611    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     117.120     110.300      -6.820       1.900      -3.589    A|154:N=CA=CB (THR)
     112.582     120.100       7.518       2.100       3.580    B|218:CA=C=O (GLU)
      99.026     103.300       4.274       1.200       3.562    A|38:N=CA=CB (PRO)
      99.548     103.800       4.252       1.200       3.544    A|187:CG=CD=N (PRO)
     104.334     110.600       6.266       1.800       3.481    B|121:N=CA=CB (GLN)
     112.796     120.100       7.304       2.100       3.478    A|186:CA=C=O (HIS)
     120.988     111.600      -9.388       2.700      -3.477    B|185:CB=CA=C (THR)
     103.480     110.400       6.920       2.000       3.460    A|13:CB=CA=C (GLU)
     106.890     111.700       4.810       1.400       3.435    B|187:CA=N=CD (PRO)
     101.745     111.000       9.255       2.700       3.428    B|37:N=CA=C (ARG)
     120.453     111.600      -8.853       2.600      -3.405    B|22:CB=CG=CD (LYS)
     130.212     121.700      -8.512       2.500      -3.405    B|56:C(GLN)=B|57:N(ILE)=B|57:CA(ILE)
     113.121     120.600       7.479       2.200       3.400    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.730      90.000      87.270      20.000       4.364    A|81:CA=CB=CG=CD1 (PHE)
       5.781      90.000      84.219      20.000       4.211    B|81:CA=CB=CG=CD1 (PHE)
      10.089      90.000      79.911      20.000       3.996    B|53:CA=CB=CG=CD1 (TRP)
     119.717      60.000     -59.717      15.000      -3.981    A|223:CB=CG=SD=CE (MET)
    -120.327    -180.000     -59.673      15.000      -3.978    B|184:CB=CG=CD=NE (ARG)
     119.405      60.000     -59.405      15.000      -3.960    B|154:N=CA=CB=CG2 (THR)
      11.019      90.000      78.981      20.000       3.949    A|53:CA=CB=CG=CD1 (TRP)
    -119.166     -60.000      59.166      15.000       3.944    A|58:CA=CB=CG=CD2 (LEU)
     120.958     180.000      59.042      15.000       3.936    B|217:N=CA=CB=CG (GLU)
     118.649      60.000     -58.649      15.000      -3.910    B|234:CG=CD=CE=NZ (LYS)
     122.052     180.000      57.948      15.000       3.863    B|260:CA=CB=CG=SD (MET)
     122.165     180.000      57.835      15.000       3.856    B|57:N=CA=CB=CG2 (ILE)
     122.310     180.000      57.690      15.000       3.846    B|217:CA=CB=CG=CD (GLU)
    -122.657    -180.000     -57.343      15.000      -3.823    A|181:N=CA=CB=CG (GLU)
     117.161      60.000     -57.161      15.000      -3.811    B|122:CG=CD=CE=NZ (LYS)
       3.227      60.000      56.773      15.000       3.785    B|230:CG=CD=CE=NZ (LYS)
     123.254     180.000      56.746      15.000       3.783    B|94:CA=CB=CG=CD (GLU)
    -123.276    -180.000     -56.724      15.000      -3.782    A|184:CB=CG=CD=NE (ARG)
      14.518      90.000      75.482      20.000       3.774    A|139:CA=CB=CG=CD1 (TYR)
      -3.476     -60.000     -56.524      15.000      -3.768    B|31:CA=CB=CG=CD2 (LEU)
      14.915      90.000      75.085      20.000       3.754    B|139:CA=CB=CG=CD1 (TYR)
     123.930     180.000      56.070      15.000       3.738    A|283:CG=CD=CE=NZ (LYS)
     115.687      60.000     -55.687      15.000      -3.712    B|147:CA=CB=CG=CD (LYS)
    -125.354    -180.000     -54.646      15.000      -3.643    A|106:CA=CB=CG=CD (LYS)
    -126.129    -180.000     -53.871      15.000      -3.591    A|182:CA=CB=CG=CD2 (LEU)
    -113.647     -60.000      53.647      15.000       3.576    B|31:N=CA=CB=CG (LEU)
    -160.930     -90.000      70.930      20.000       3.547    A|186:CA=CB=CG=ND1 (HIS)
     127.143     180.000      52.857      15.000       3.524    A|204:N=CA=CB=CG2 (ILE)
    -112.423     -60.000      52.423      15.000       3.495    B|209:N=CA=CB=CG (GLU)
     127.862     180.000      52.138      15.000       3.476    A|111:CA=CB=CG=CD2 (LEU)
    -128.095    -180.000     -51.905      15.000      -3.460    B|287:N=CA=CB=SG (CYS)
     128.097     180.000      51.903      15.000       3.460    B|111:CA=CB=CG=CD2 (LEU)
    -128.153    -180.000     -51.847      15.000      -3.456    A|184:N=CA=CB=CG (ARG)
    -128.743    -180.000     -51.257      15.000      -3.417    B|58:CA=CB=CG=CD2 (LEU)
    -128.873    -180.000     -51.127      15.000      -3.408    B|182:CA=CB=CG=CD2 (LEU)
    -129.138    -180.000     -50.862      15.000      -3.391    A|287:N=CA=CB=SG (CYS)
    -129.178    -180.000     -50.822      15.000      -3.388    B|289:N=CA=CB=CG (LEU)
    -110.699     -60.000      50.699      15.000       3.380    A|209:N=CA=CB=CG (GLU)
    -129.477    -180.000     -50.523      15.000      -3.368    A|289:N=CA=CB=CG (LEU)
     130.273     180.000      49.727      15.000       3.315    A|289:CA=CB=CG=CD2 (LEU)
    -130.275    -180.000     -49.725      15.000      -3.315    A|234:CA=CB=CG=CD (LYS)
     130.516     180.000      49.484      15.000       3.299    B|289:CA=CB=CG=CD2 (LEU)
    -130.668    -180.000     -49.332      15.000      -3.289    B|242:N=CA=CB=CG2 (THR)
    -109.326     -60.000      49.326      15.000       3.288    A|93:CA=CB=CG=CD2 (LEU)
    -130.746    -180.000     -49.254      15.000      -3.284    A|12:N=CA=CB=CG (LEU)
    -130.924    -180.000     -49.076      15.000      -3.272    A|60:N=CA=CB=CG (MET)
     108.987      60.000     -48.987      15.000      -3.266    B|209:CA=CB=CG=CD (GLU)
    -108.850     -60.000      48.850      15.000       3.257    A|206:CB=CG=CD=CE (LYS)
    -131.173    -180.000     -48.827      15.000      -3.255    A|275:CA=CB=CG=CD (ARG)
    -108.806     -60.000      48.806      15.000       3.254    B|260:CB=CG=SD=CE (MET)
     108.513      60.000     -48.513      15.000      -3.234    A|209:CA=CB=CG=CD (GLU)
    -131.765    -180.000     -48.235      15.000      -3.216    B|275:CA=CB=CG=CD (ARG)
    -132.091    -180.000     -47.909      15.000      -3.194    B|60:N=CA=CB=CG (MET)
    -107.855     -60.000      47.855      15.000       3.190    B|206:CB=CG=CD=CE (LYS)
     107.721      60.000     -47.721      15.000      -3.181    B|220:CA=CB=CG=SD (MET)
    -107.684     -60.000      47.684      15.000       3.179    B|12:N=CA=CB=CG (LEU)
    -107.674     -60.000      47.674      15.000       3.178    A|41:CA=CB=CG=CD2 (LEU)
     132.500     180.000      47.500      15.000       3.167    A|94:CA=CB=CG=CD (GLU)
    -106.999     -60.000      46.999      15.000       3.133    B|41:CA=CB=CG=CD2 (LEU)
    -106.641     -60.000      46.641      15.000       3.109    B|181:CA=CB=CG=CD (GLU)
    -106.390     -60.000      46.390      15.000       3.093    B|9:N=CA=CB=CG (ARG)
     105.786      60.000     -45.786      15.000      -3.052    A|147:CA=CB=CG=CD (LYS)
    -134.553    -180.000     -45.447      15.000      -3.030    B|260:N=CA=CB=CG (MET)
    -134.646    -180.000     -45.354      15.000      -3.024    A|186:N=CA=CB=CG (HIS)
     134.722     180.000      45.278      15.000       3.019    A|234:N=CA=CB=CG (LYS)
 
 TRIG plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.067       0.020       3.345    A|13:CD=CG=OE1=OE2 (GLU)
       0.067       0.020       3.337    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
       0.125       0.020       6.229    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.114       0.020       5.710    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.113       0.020       5.637    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.110       0.020       5.489    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.101       0.020       5.026    B|187:C=B|187:CA=B|187:O=B|188:N=B|188:CA
       0.096       0.020       4.799    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.093       0.020       4.674    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.093       0.020       4.662    A|187:C=A|187:CA=A|187:O=A|188:N=A|188:CA
       0.091       0.020       4.550    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.088       0.020       4.376    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.084       0.020       4.215    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.083       0.020       4.139    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.074       0.020       3.716    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.070       0.020       3.486    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.064       0.020       3.218    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.062       0.020       3.099    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.061       0.020       3.031    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.060       0.020       3.021    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.337       3.440       3.103       0.200      15.517    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.100       3.670       2.570       0.200      12.850    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.023       3.520       2.497       0.200      12.486    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.465       3.520       2.055       0.200      10.273    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.642       3.670       2.028       0.200      10.140    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.919       3.670       1.751       0.200       8.755    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.114       3.840       1.726       0.200       8.628    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.785       3.440       1.655       0.200       8.275    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.917       3.440       1.523       0.200       7.614    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.026       3.520       1.494       0.200       7.469    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.374       3.840       1.466       0.200       7.331    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.980       3.440       1.460       0.200       7.300    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.068       3.440       1.372       0.200       6.859    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.324       3.670       1.346       0.200       6.732    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.256       3.570       1.314       0.200       6.569    B|18:CA(VAL)=B|19:CD(PRO)
       2.383       3.670       1.287       0.200       6.433    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.154       3.440       1.286       0.200       6.430    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.259       3.440       1.181       0.200       5.906    A|214:O(SER)=A|216:CD(PRO)
       2.373       3.550       1.177       0.200       5.885    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.873       3.040       1.167       0.200       5.834    B|219:O(THR)=B|222:O(PHE)
       2.395       3.540       1.145       0.200       5.726    A|204:CG2(ILE)=A|205:N(GLN)
       2.756       3.880       1.124       0.200       5.620    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.739       2.820       1.081       0.200       5.403    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.990       3.040       1.050       0.200       5.252    B|214:O(SER)=B|215:O(LEU)
       2.837       3.860       1.023       0.200       5.113    A|215:CD2(LEU)=A|220:CG(MET)
       2.533       3.540       1.007       0.200       5.036    B|204:CG2(ILE)=B|205:N(GLN)
       2.035       3.040       1.005       0.200       5.026    B|203:O(GLU)=B|204:O(ILE)
       2.682       3.670       0.988       0.200       4.939    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.545       3.520       0.975       0.200       4.876    A|187:CD(PRO)=A|188:N(VAL)
       2.892       3.860       0.968       0.200       4.841    A|201:CG(LYS)=A|220:CE(MET)
       2.304       3.270       0.966       0.200       4.829    A|185:C(THR)=A|186:O(HIS)
       2.486       3.440       0.954       0.200       4.770    B|17:O(GLY)=B|19:CD(PRO)
       2.495       3.440       0.945       0.200       4.723    B|222:O(PHE)=B|223:CB(MET)
       1.796       2.740       0.944       0.200       4.720    B|14:OH(TYR)=B|166:OE2(GLU)
       1.796       2.740       0.944       0.200       4.718    A|14:OH(TYR)=A|166:OE2(GLU)
       1.878       2.820       0.942       0.200       4.711    A|87:O(PRO)=A|89:N(GLU)
       2.914       3.840       0.926       0.200       4.629    B|19:CG(PRO)=B|170:CA(GLY)
       2.453       3.370       0.917       0.200       4.584    A|89:C=CG (GLU)
       2.924       3.840       0.916       0.200       4.580    B|86:CB(ASP)=B|90:CD(PRO)
       2.126       3.040       0.914       0.200       4.569    A|241:O(THR)=A|242:O(THR)
       2.931       3.840       0.909       0.200       4.543    A|10:CD(PRO)=A|11:CD(PRO)
       2.134       3.040       0.906       0.200       4.530    A|203:O(GLU)=A|204:O(ILE)
       2.924       3.820       0.896       0.200       4.481    A|215:CD2(LEU)=A|220:SD(MET)
       2.625       3.520       0.895       0.200       4.477    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.626       3.520       0.894       0.200       4.468    B|184:CG=NH1 (ARG)
       2.162       3.040       0.878       0.200       4.391    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.594       3.470       0.876       0.200       4.380    B|218:O(GLU)=B|219:CB(THR)
       2.167       3.040       0.873       0.200       4.363    A|242:O(THR)=A|243:O(VAL)
       2.320       3.190       0.870       0.200       4.348    A|186:O(HIS)=A|187:CD(PRO)
       2.654       3.520       0.866       0.200       4.332    A|217:CG(GLU)=A|218:N(GLU)
       2.582       3.440       0.858       0.200       4.288    B|7:O(THR)=B|11:CD(PRO)
       2.668       3.520       0.852       0.200       4.262    A|9:N(ARG)=A|10:CD(PRO)
       2.190       3.040       0.850       0.200       4.250    B|92:O(GLY)=B|93:O(LEU)
       2.614       3.460       0.846       0.200       4.229    A|57:O=CG2 (ILE)
       3.014       3.860       0.846       0.200       4.229    A|187:CD(PRO)=A|188:CG2(VAL)
       2.203       3.040       0.837       0.200       4.183    A|86:O(ASP)=A|87:O(PRO)
       2.612       3.440       0.828       0.200       4.139    A|13:OE1(GLU)=A|22:CD(LYS)
       3.016       3.840       0.824       0.200       4.118    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.648       3.470       0.822       0.200       4.109    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.748       3.550       0.802       0.200       4.012    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.240       3.040       0.800       0.200       4.001    B|182:O(LEU)=B|185:O(THR)
       2.792       3.590       0.798       0.200       3.992    A|111:CA=CD1 (LEU)
       2.642       3.440       0.798       0.200       3.991    A|93:O(LEU)=A|94:CB(GLU)
       3.048       3.840       0.792       0.200       3.959    B|89:CG(GLU)=B|90:CD(PRO)
       2.478       3.270       0.792       0.200       3.959    A|85:O(ASN)=A|86:CG(ASP)
       2.483       3.270       0.787       0.200       3.934    B|93:O(LEU)=B|94:C(GLU)
       2.434       3.220       0.786       0.200       3.931    A|86:CA=OD1 (ASP)
       2.804       3.590       0.786       0.200       3.931    B|111:CA=CD1 (LEU)
       2.745       3.520       0.775       0.200       3.877    B|146:CG(GLU)=B|149:ND1(HIS)
       2.266       3.040       0.774       0.200       3.872    A|216:O(PRO)=A|217:O(GLU)
       2.500       3.270       0.770       0.200       3.852    B|214:C(SER)=B|215:O(LEU)
       2.151       2.920       0.769       0.200       3.847    B|218:N=O (GLU)
       3.077       3.840       0.763       0.200       3.817    B|13:CG(GLU)=B|22:CD(LYS)
       2.938       3.700       0.762       0.200       3.809    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.812       3.570       0.758       0.200       3.790    A|37:CA(ARG)=A|38:CD(PRO)
       2.914       3.670       0.756       0.200       3.780    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       3.086       3.840       0.754       0.200       3.772    A|10:CG(PRO)=A|11:CD(PRO)
       2.619       3.370       0.751       0.200       3.756    A|187:C=CD (PRO)
       2.291       3.040       0.749       0.200       3.745    B|216:O(PRO)=B|218:O(GLU)
       3.144       3.890       0.746       0.200       3.731    A|87:CA(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.845       3.590       0.745       0.200       3.724    B|31:CA=CD2 (LEU)
       2.699       3.440       0.741       0.200       3.707    A|90:O=CG (PRO)
       2.730       3.470       0.740       0.200       3.700    A|87:O(PRO)=A|89:CA(GLU)
       3.142       3.880       0.738       0.200       3.692    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.532       3.270       0.738       0.200       3.688    A|86:C(ASP)=A|87:O(PRO)
       2.569       3.300       0.731       0.200       3.653    A|242:CB(THR)=A|243:N(VAL)
       2.715       3.440       0.725       0.200       3.624    B|207:O(ILE)=B|210:CB(PHE)
       2.549       3.270       0.721       0.200       3.606    A|185:O(THR)=A|186:C(HIS)
       2.621       3.340       0.719       0.200       3.595    B|222:O=CD2 (PHE)
       2.725       3.440       0.715       0.200       3.577    B|117:O(THR)=B|121:CB(GLN)
       2.728       3.440       0.712       0.200       3.558    B|13:OE2(GLU)=B|22:CE(LYS)
       2.861       3.570       0.709       0.200       3.546    A|100:CA(PRO)=A|101:CD(PRO)
       3.135       3.840       0.705       0.200       3.523    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.567       3.270       0.703       0.200       3.516    B|203:C(GLU)=B|204:O(ILE)
       2.760       3.460       0.700       0.200       3.500    B|57:O=CG2 (ILE)
       2.870       3.570       0.700       0.200       3.500    B|100:CA(PRO)=B|101:CD(PRO)
       2.571       3.270       0.699       0.200       3.497    A|86:O(ASP)=A|87:C(PRO)
       2.741       3.440       0.699       0.200       3.496    B|187:O=CD (PRO)
       2.821       3.520       0.699       0.200       3.493    B|9:N(ARG)=B|10:CD(PRO)
       2.343       3.040       0.697       0.200       3.487    A|85:O(ASN)=A|86:OD1(ASP)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             6.02                B|178:O (GLU)        
             5.14                B|178:CB (GLU)       
             4.94                B|207:C (ILE)        
             4.93                B|207:CG1 (ILE)      
             4.62                A|183:CB (SER)       
             4.57                B|99:OG1 (THR)       
             4.52                A|99:OG1 (THR)       
             4.03                A|183:OG (SER)       
             3.87                A|272:O (GLN)        
             3.86                B|272:O (GLN)        
             3.85                B|156:N (ASP)        
             3.74                A|156:N (ASP)        
             3.62                B|207:CD1 (ILE)      
             3.59                A|252:CD1 (ILE)      
             3.54                B|252:CD1 (ILE)      
             3.49                B|207:CA (ILE)       
             3.26                A|183:CA (SER)       
             3.24                B|207:CB (ILE)       
             3.21                B|207:CG2 (ILE)      
             3.16                B|207:N (ILE)        
             3.07                A|147:CG (LYS)       
             3.06                A|8:O (SER)          
             3.06                B|22:CD (LYS)        
             3.04                B|147:CG (LYS)       
             3.02                B|8:O (SER)          
             3.00                A|22:CD (LYS)        
 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                B|35:CG (GLN)        
            98.87                A|35:CG (GLN)        
            94.68                A|154:CG2 (THR)      
            94.68                B|154:CG2 (THR)      
            91.30                A|154:OG1 (THR)      
            91.30                B|154:OG1 (THR)      
            91.15                A|177:NE2 (GLN)      
            91.15                B|177:NE2 (GLN)      
            89.53                B|177:OE1 (GLN)      
            89.53                A|177:OE1 (GLN)      
            88.85                B|104:CD2 (LEU)      
            88.85                A|104:CD2 (LEU)      
            88.56                A|35:OE1 (GLN)       
            88.56                B|35:OE1 (GLN)       
            87.83                A|234:CG (LYS)       
            87.83                B|234:CG (LYS)       
            87.51                B|26:OE2 (GLU)       
            87.51                A|26:OE2 (GLU)       
            86.95                B|104:CD1 (LEU)      
            86.95                A|104:CD1 (LEU)      
            86.40                A|22:CG (LYS)        
            86.40                B|22:CG (LYS)        
            86.01                A|260:CG (MET)       
            86.01                B|260:CG (MET)       
            82.59                B|234:CD (LYS)       
            82.59                A|234:CD (LYS)       
            81.55                A|181:OE1 (GLU)      
            81.55                B|181:OE1 (GLU)      
            80.90                B|22:CE (LYS)        
            80.90                A|22:CE (LYS)        
            79.70                B|181:CD (GLU)       
            79.70                A|181:CD (GLU)       
            78.52                B|260:CE (MET)       
            78.52                A|260:CE (MET)       
            78.07                A|283:NZ (LYS)       
            78.07                B|283:NZ (LYS)       
            77.21                B|26:OE1 (GLU)       
            77.21                A|26:OE1 (GLU)       
            77.20                A|63:OE1 (GLN)       
            77.20                B|63:OE1 (GLN)       
            75.42                A|7:O (THR)          
            73.31                B|234:NZ (LYS)       
            73.31                A|234:NZ (LYS)       
            72.40                A|35:NE2 (GLN)       
            72.40                B|35:NE2 (GLN)       
            70.43                B|207:O (ILE)        
            69.79                B|178:OE2 (GLU)      
            66.20                A|183:O (SER)        
            66.01                B|178:OE1 (GLU)      
            65.73                B|178:CD (GLU)       
            64.80                B|234:CE (LYS)       
            64.80                A|234:CE (LYS)       
            62.90                B|63:NE2 (GLN)       
            62.90                A|63:NE2 (GLN)       
            62.69                B|23:OH (TYR)        
            62.69                A|23:OH (TYR)        
            62.54                B|22:NZ (LYS)        
            62.54                A|22:NZ (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        10.992
       108.6     A|90:CG(PRO)        
        73.7     A|89:OE2(GLU)       
        62.1     A|38:CB(PRO)        
        58.9     B|9:NH2(ARG)        
        56.5     A|89:CD(GLU)        
        45.6     A|90:CB(PRO)        
        37.5     A|90:CD(PRO)        
        37.2     A|89:CG(GLU)        
        33.1     B|90:CD(PRO)        
        28.2     B|9:CZ(ARG)         
        27.4     A|38:CG(PRO)        
        24.9     B|90:N(PRO)         
        24.6     B|215:C(LEU)        
        23.8     B|215:CA(LEU)       
        22.6     A|187:CD(PRO)       
        22.5     A|87:CG(PRO)        
        21.1     B|19:CD(PRO)        
        20.5     B|90:CG(PRO)        
        20.0     B|186:CA(HIS)       
        19.9     B|186:C(HIS)        
        19.3     A|86:CG(ASP)        
        18.8     B|215:O(LEU)        
        18.4     A|186:C(HIS)        
        17.5     A|89:OE1(GLU)       
        17.5     A|186:O(HIS)        
        17.1     B|187:N(PRO)        
        16.7     A|87:O(PRO)         
        16.5     B|18:CA(VAL)        
        16.2     B|90:CA(PRO)        
        16.1     A|10:CD(PRO)        
        16.1     B|222:O(PHE)        
        16.0     B|9:NH1(ARG)        
        15.8     A|38:CA(PRO)        
        15.5     A|187:N(PRO)        
        15.4     A|86:OD1(ASP)       
        14.3     A|90:CA(PRO)        
        13.4     A|86:CA(ASP)        
        13.4     B|186:O(HIS)        
        13.3     A|90:C(PRO)         
        13.2     B|218:O(GLU)        
        12.9     A|205:N(GLN)        
        12.7     A|86:N(ASP)         
        12.7     B|89:C(GLU)         
        12.4     B|93:O(LEU)         
        12.2     A|217:O(GLU)        
        12.1     A|215:CD2(LEU)      
        12.1     B|86:CA(ASP)        
        12.0     B|86:C(ASP)         
        12.0     A|242:O(THR)        
        11.7     A|87:CB(PRO)        
        11.7     A|204:O(ILE)        
        11.5     B|187:CD(PRO)       
        11.5     B|205:N(GLN)        
        11.4     A|187:CA(PRO)       
        11.4     A|216:CD(PRO)       
        11.4     B|204:O(ILE)        
        11.1     B|216:N(PRO)        
        11.1     A|85:C(ASN)         
        11.0     A|204:CG2(ILE)      
        10.8     A|90:O(PRO)         
        10.8     A|86:O(ASP)         
        10.6     A|89:CA(GLU)        
        10.6     A|188:N(VAL)        
        10.3     B|122:N(LYS)        
        10.3     A|11:CD(PRO)        
        10.2     A|204:C(ILE)        
        10.1     B|89:CA(GLU)        
         9.9     A|205:CA(GLN)       
         9.9     B|90:C(PRO)         
         9.9     B|204:C(ILE)        
         9.8     A|86:C(ASP)         
         9.8     B|122:CA(LYS)       
         9.6     A|187:C(PRO)        
         9.6     A|185:C(THR)        
         9.5     A|186:CA(HIS)       
         9.4     B|218:N(GLU)        
         9.4     B|215:CB(LEU)       
         9.3     A|38:CD(PRO)        
         9.1     A|89:CB(GLU)        
         9.1     B|185:C(THR)        
         9.1     A|87:CA(PRO)        
         9.0     A|89:N(GLU)         
         9.0     B|18:C(VAL)         
         8.9     B|9:CD(ARG)         
         8.8     B|13:OE2(GLU)       
         8.8     A|242:C(THR)        
         8.7     B|219:O(THR)        
         8.6     B|187:CA(PRO)       
         8.4     A|216:C(PRO)        
         8.4     B|121:C(GLN)        
         8.3     B|218:CA(GLU)       
         8.3     B|10:CD(PRO)        
         8.3     B|19:CG(PRO)        
         8.3     A|85:O(ASN)         
         8.2     B|121:CA(GLN)       
         8.2     B|22:NZ(LYS)        
         8.1     B|214:C(SER)        
         8.0     A|185:O(THR)        
         7.9     A|10:CG(PRO)        
         7.8     A|186:N(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
