 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0166       0.848      6787.31       1.439
     ANGL bond angles (degs)        6406       2.000        1.95       1.221     19099.40       2.981
     TORS split-harmonic tors       1049       0.000       23.89       1.526         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.89                  3332.46       3.177
     TRIG.onal planes (angs)         110       2.000      0.0134       0.670        98.80       0.898
     PLAN general plane (angs)       666       5.000      0.0296       1.480      7292.54      10.950
     BCORrelations (angs*2)         4718      20.000       1.929       0.329     10223.76       2.167
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5345       4.000                             56911.14
     CHIRAL (gelly semiharmon)       584       5.000                                74.99
     SIM similarity restraint for NCS and/or TARGET                               9309.70
     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                           6.28 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        11 bond lengths. Worst is    12.2 sigs     1.98 Angs A|187:CB=CG (PRO)
 WARNING:        55 bond angles.  Worst is    16.3 sigs    94.12 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         7 planes.       Worst is    19.6 sigs     0.39 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        55 idealD contacts. Worst    15.7 sigs     0.53 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0166         1.954  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.982       1.506      -0.476       0.039     -12.197    A|187:CB=CG (PRO)
       1.440       1.229      -0.211       0.019     -11.129    A|86:C=O (ASP)
       1.912       1.506      -0.406       0.039     -10.405    A|90:CB=CG (PRO)
       1.091       1.229       0.138       0.019       7.241    B|215:C=O (LEU)
       1.375       1.474       0.099       0.014       7.099    B|90:CD=N (PRO)
       1.468       1.338      -0.130       0.019      -6.852    B|86:C(ASP)=B|87:N(PRO)
       1.473       1.336      -0.137       0.023      -5.956    A|185:C(THR)=A|186:N(HIS)
       1.646       1.531      -0.115       0.020      -5.756    B|187:CA=CB (PRO)
       1.217       1.495       0.278       0.050       5.567    B|90:CB=CG (PRO)
       1.557       1.468      -0.089       0.017      -5.228    B|187:N=CA (PRO)
       1.755       1.495      -0.260       0.050      -5.195    A|38:CB=CG (PRO)
       1.620       1.524      -0.096       0.020      -4.777    B|187:CA=C (PRO)
       1.643       1.525      -0.118       0.026      -4.534    B|89:CA=C (GLU)
       1.422       1.338      -0.084       0.019      -4.424    A|86:C(ASP)=A|87:N(PRO)
       1.443       1.387      -0.056       0.013      -4.277    A|14:CG=CD2 (TYR)
       1.540       1.468      -0.072       0.017      -4.218    A|90:N=CA (PRO)
       1.380       1.326      -0.054       0.013      -4.126    B|9:CZ=NH1 (ARG)
       1.398       1.468       0.070       0.017       4.113    A|87:N=CA (PRO)
       1.430       1.336      -0.094       0.023      -4.067    B|214:C(SER)=B|215:N(LEU)
       1.634       1.502      -0.132       0.033      -4.012    B|90:CG=CD (PRO)
       1.629       1.525      -0.104       0.026      -3.989    B|9:CA=C (ARG)
       1.627       1.525      -0.102       0.026      -3.936    B|86:CA=C (ASP)
       1.629       1.544      -0.085       0.023      -3.695    B|204:CA=CB (ILE)
       1.423       1.515       0.092       0.025       3.677    B|9:CG=CD (ARG)
       1.625       1.544      -0.081       0.023      -3.504    A|204:CA=CB (ILE)
       1.529       1.459      -0.070       0.020      -3.499    A|188:N=CA (VAL)
       1.593       1.524      -0.069       0.020      -3.463    A|187:CA=C (PRO)
       1.593       1.524      -0.069       0.020      -3.462    B|90:CA=C (PRO)
       1.263       1.500       0.237       0.069       3.440    B|204:CG1=CD1 (ILE)
       1.403       1.338      -0.065       0.019      -3.439    A|18:C(VAL)=A|19:N(PRO)
       1.460       1.535       0.075       0.022       3.404    B|186:CA=CB (HIS)
       1.598       1.531      -0.067       0.020      -3.374    B|87:CA=CB (PRO)
       1.437       1.525       0.088       0.026       3.368    A|86:CA=C (ASP)
       1.275       1.338       0.063       0.019       3.315    A|37:C(ARG)=A|38:N(PRO)
       1.601       1.512      -0.089       0.027      -3.301    A|90:CG=CD (PRO)
       1.400       1.338      -0.062       0.019      -3.289    B|29:C(GLY)=B|30:N(PRO)
       1.400       1.338      -0.062       0.019      -3.285    A|10:C(PRO)=A|11:N(PRO)
       1.261       1.336       0.075       0.023       3.271    A|85:C(ASN)=A|86:N(ASP)
       1.523       1.468      -0.055       0.017      -3.231    B|90:N=CA (PRO)
       1.656       1.495      -0.161       0.050      -3.223    A|87:CB=CG (PRO)
       1.397       1.502       0.105       0.033       3.195    A|87:CG=CD (PRO)
       1.610       1.529      -0.081       0.026      -3.105    B|154:CA=CB (THR)
       1.396       1.338      -0.058       0.019      -3.050    B|186:C(HIS)=B|187:N(PRO)
       1.406       1.336      -0.070       0.023      -3.026    B|8:C(SER)=B|9:N(ARG)
       1.471       1.531       0.060       0.020       3.008    A|38:CA=CB (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.115     128.400      34.285       2.100      16.326    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      98.588     128.400      29.812       2.100      14.196    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      95.675     120.100      24.425       2.100      11.631    B|215:CA=C=O (LEU)
     148.397     117.100     -31.297       2.800     -11.177    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      88.792     103.200      14.408       1.500       9.605    B|187:CG=CD=N (PRO)
     100.441     120.100      19.659       2.100       9.361    B|186:CA=C=O (HIS)
     133.086     119.300     -13.786       1.500      -9.191    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     144.041     121.700     -22.341       2.500      -8.936    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      99.290     111.700      12.410       1.400       8.864    A|87:CA=N=CD (PRO)
     143.169     121.700     -21.469       2.500      -8.587    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
      90.356     111.000      20.644       2.700       7.646    B|218:N=CA=C (GLU)
      92.692     112.100      19.408       2.600       7.465    A|216:N=CA=C (PRO)
      94.555     111.700      17.145       2.300       7.454    A|283:CD=CE=NZ (LYS)
      92.935     112.100      19.165       2.600       7.371    B|187:N=CA=C (PRO)
      91.188     111.000      19.812       2.700       7.338    A|186:N=CA=C (HIS)
     104.954     120.100      15.146       2.100       7.213    A|186:CA=C=O (HIS)
     139.356     121.700     -17.656       2.500      -7.062    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     123.142     110.200     -12.942       1.900      -6.812    B|215:CB=CA=C (LEU)
     108.319     121.100      12.781       1.900       6.727    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.623     113.400      14.777       2.200       6.717    A|86:CA=CB=CG (ASP)
      93.471     111.000      17.529       2.700       6.492    A|242:N=CA=C (THR)
     135.270     117.100     -18.170       2.800      -6.489    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     133.190     121.100     -12.090       1.900      -6.363    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     123.419     120.300      -3.119       0.500      -6.239    A|292:NE=CZ=NH2 (ARG)
      94.291     111.000      16.709       2.700       6.188    B|185:N=CA=C (THR)
     128.575     119.300      -9.275       1.500      -6.183    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
     123.335     120.300      -3.035       0.500      -6.070    A|9:NE=CZ=NH2 (ARG)
     123.312     120.300      -3.012       0.500      -6.024    A|72:NE=CZ=NH1 (ARG)
      94.939     111.000      16.061       2.700       5.948    B|204:N=CA=C (ILE)
     117.326     120.300       2.974       0.500       5.947    A|72:NE=CZ=NH2 (ARG)
     117.334     120.300       2.966       0.500       5.932    A|130:NE=CZ=NH2 (ARG)
      91.902     105.400      13.498       2.300       5.869    A|187:CB=CG=CD (PRO)
      95.273     111.000      15.727       2.700       5.825    B|222:N=CA=C (PHE)
      95.347     111.000      15.653       2.700       5.797    A|204:N=CA=C (ILE)
     140.908     127.000     -13.908       2.400      -5.795    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.233     102.600       6.367       1.100       5.788    A|187:N=CA=CB (PRO)
     123.184     120.300      -2.884       0.500      -5.768    A|184:NE=CZ=NH1 (ARG)
     117.433     120.300       2.867       0.500       5.733    A|184:NE=CZ=NH2 (ARG)
     101.121     117.100      15.979       2.800       5.707    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     133.075     117.100     -15.975       2.800      -5.706    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     108.066     120.600      12.534       2.200       5.697    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     123.129     120.300      -2.829       0.500      -5.659    A|130:NE=CZ=NH1 (ARG)
     117.481     120.300       2.819       0.500       5.638    A|9:NE=CZ=NH1 (ARG)
     117.555     120.300       2.745       0.500       5.491    A|292:NE=CZ=NH1 (ARG)
     117.724     121.000       3.276       0.600       5.460    A|14:CB=CG=CD2 (TYR)
     103.878     111.500       7.622       1.400       5.445    A|187:CA=N=CD (PRO)
      96.959     103.300       6.341       1.200       5.284    B|187:N=CA=CB (PRO)
     122.913     120.300      -2.613       0.500      -5.225    A|78:NE=CZ=NH2 (ARG)
     120.835     110.400     -10.435       2.000      -5.218    B|89:CB=CA=C (GLU)
     124.116     121.000      -3.116       0.600      -5.193    A|14:CB=CG=CD1 (TYR)
      98.655     112.100      13.445       2.600       5.171    A|90:N=CA=C (PRO)
     134.500     121.700     -12.800       2.500      -5.120    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
      97.283     111.000      13.717       2.700       5.081    B|155:N=CA=C (TRP)
     102.270     113.400      11.130       2.200       5.059    A|89:CA=CB=CG (GLU)
      99.078     112.100      13.022       2.600       5.008    A|187:N=CA=C (PRO)
     104.774     111.700       6.926       1.400       4.947    B|90:CA=N=CD (PRO)
     117.844     120.300       2.456       0.500       4.911    A|78:NE=CZ=NH1 (ARG)
     122.731     120.300      -2.431       0.500      -4.862    B|72:NE=CZ=NH2 (ARG)
     101.899     110.600       8.701       1.800       4.834    B|94:N=CA=CB (GLU)
     133.637     121.700     -11.937       2.500      -4.775    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     123.822     111.000     -12.822       2.700      -4.749    B|86:N=CA=C (ASP)
     133.562     121.700     -11.862       2.500      -4.745    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     133.383     121.700     -11.683       2.500      -4.673    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     102.190     110.600       8.410       1.800       4.672    B|205:N=CA=CB (GLN)
     101.677     114.200      12.523       2.700       4.638    A|13:CB=CG=CD (GLU)
     123.352     111.000     -12.352       2.700      -4.575    B|122:N=CA=C (LYS)
      94.892     105.400      10.508       2.300       4.569    B|19:CB=CG=CD (PRO)
     101.387     110.400       9.013       2.000       4.507    B|208:N=CA=CB (LEU)
     125.132     116.200      -8.932       2.000      -4.466    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     102.582     110.600       8.018       1.800       4.454    B|121:N=CA=CB (GLN)
     121.938     111.700     -10.238       2.300      -4.451    B|22:CD=CE=NZ (LYS)
     102.604     110.600       7.996       1.800       4.442    A|218:N=CA=CB (GLU)
     102.673     110.600       7.927       1.800       4.404    A|205:N=CA=CB (GLN)
     109.640     120.200      10.560       2.400       4.400    B|10:CA=C=O (PRO)
     118.106     120.300       2.194       0.500       4.388    B|72:NE=CZ=NH1 (ARG)
     132.668     121.700     -10.968       2.500      -4.387    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     126.031     114.200     -11.831       2.700      -4.382    B|89:CB=CG=CD (GLU)
     137.491     127.000     -10.491       2.400      -4.371    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     126.612     117.200      -9.412       2.200      -4.278    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
     113.026     121.100       8.074       1.900       4.250    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     132.302     121.700     -10.602       2.500      -4.241    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     125.632     114.200     -11.432       2.700      -4.234    A|89:CB=CG=CD (GLU)
     122.417     120.300      -2.117       0.500      -4.233    B|292:NE=CZ=NH1 (ARG)
     118.473     121.000       2.527       0.600       4.212    B|14:CB=CG=CD2 (TYR)
     120.710     111.500      -9.210       2.200      -4.186    B|18:N=CA=CB (VAL)
     102.322     111.500       9.178       2.200       4.172    A|123:N=CA=CB (VAL)
     132.118     121.700     -10.418       2.500      -4.167    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     132.111     121.700     -10.411       2.500      -4.164    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
      90.265     106.500      16.235       3.900       4.163    A|87:CB=CG=CD (PRO)
      96.995     103.200       6.205       1.500       4.137    B|90:CG=CD=N (PRO)
     117.828     123.600       5.772       1.400       4.123    B|9:CD=NE=CZ (ARG)
     118.543     121.000       2.457       0.600       4.095    A|190:CB=CG=CD2 (TYR)
     102.236     110.400       8.164       2.000       4.082    A|220:CB=CA=C (MET)
     122.336     120.300      -2.036       0.500      -4.073    B|78:NE=CZ=NH1 (ARG)
     117.923     111.000      -6.923       1.700      -4.073    B|104:CB=CG=CD1 (LEU)
     123.441     121.000      -2.441       0.600      -4.068    B|14:CB=CG=CD1 (TYR)
     118.526     110.400      -8.126       2.000      -4.063    B|9:CB=CA=C (ARG)
     100.300     111.000      10.700       2.700       3.963    B|93:N=CA=C (LEU)
     118.322     120.300       1.978       0.500       3.957    B|144:NE=CZ=NH2 (ARG)
     102.695     111.400       8.705       2.200       3.957    B|204:CG1=CB=CG2 (ILE)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.481      90.000      87.519      20.000       4.376    A|81:CA=CB=CG=CD1 (PHE)
       6.046      90.000      83.954      20.000       4.198    B|81:CA=CB=CG=CD1 (PHE)
       8.388      90.000      81.612      20.000       4.081    B|53:CA=CB=CG=CD1 (TRP)
       9.110      90.000      80.890      20.000       4.044    A|53:CA=CB=CG=CD1 (TRP)
     120.202     180.000      59.798      15.000       3.987    B|94:CA=CB=CG=CD (GLU)
       0.648      60.000      59.352      15.000       3.957    B|230:CG=CD=CE=NZ (LYS)
      -0.974     -60.000     -59.026      15.000      -3.935    B|31:CA=CB=CG=CD2 (LEU)
     120.978     180.000      59.022      15.000       3.935    B|217:CA=CB=CG=CD (GLU)
     121.144     180.000      58.856      15.000       3.924    B|122:CG=CD=CE=NZ (LYS)
    -118.538     -60.000      58.538      15.000       3.903    A|58:CA=CB=CG=CD2 (LEU)
     121.702     180.000      58.298      15.000       3.887    A|283:CG=CD=CE=NZ (LYS)
     118.200      60.000     -58.200      15.000      -3.880    B|154:N=CA=CB=CG2 (THR)
     122.240     180.000      57.760      15.000       3.851    B|57:N=CA=CB=CG2 (ILE)
     122.488     180.000      57.512      15.000       3.834    B|260:CA=CB=CG=SD (MET)
    -122.686    -180.000     -57.314      15.000      -3.821    B|184:CB=CG=CD=NE (ARG)
    -123.013    -180.000     -56.987      15.000      -3.799    A|181:N=CA=CB=CG (GLU)
      14.235      90.000      75.765      20.000       3.788    A|139:CA=CB=CG=CD1 (TYR)
    -123.324    -180.000     -56.676      15.000      -3.778    A|184:N=CA=CB=CG (ARG)
      14.764      90.000      75.236      20.000       3.762    B|139:CA=CB=CG=CD1 (TYR)
     123.934     180.000      56.066      15.000       3.738    B|147:CA=CB=CG=CD (LYS)
     124.148     180.000      55.852      15.000       3.723    B|217:N=CA=CB=CG (GLU)
     124.176     180.000      55.824      15.000       3.722    B|234:CG=CD=CE=NZ (LYS)
    -115.078     -60.000      55.078      15.000       3.672    B|31:N=CA=CB=CG (LEU)
     125.459     180.000      54.541      15.000       3.636    A|223:CB=CG=SD=CE (MET)
    -162.237     -90.000      72.237      20.000       3.612    A|186:CA=CB=CG=ND1 (HIS)
    -125.952    -180.000     -54.048      15.000      -3.603    A|182:CA=CB=CG=CD2 (LEU)
    -126.078    -180.000     -53.922      15.000      -3.595    A|106:CA=CB=CG=CD (LYS)
    -113.638     -60.000      53.638      15.000       3.576    B|209:N=CA=CB=CG (GLU)
    -126.429    -180.000     -53.571      15.000      -3.571    A|234:CA=CB=CG=CD (LYS)
    -126.601    -180.000     -53.399      15.000      -3.560    A|184:CB=CG=CD=NE (ARG)
     127.807     180.000      52.193      15.000       3.480    B|111:CA=CB=CG=CD2 (LEU)
    -112.188     -60.000      52.188      15.000       3.479    B|260:CB=CG=SD=CE (MET)
    -128.022    -180.000     -51.978      15.000      -3.465    B|58:CA=CB=CG=CD2 (LEU)
    -128.432    -180.000     -51.568      15.000      -3.438    A|12:N=CA=CB=CG (LEU)
     128.727     180.000      51.273      15.000       3.418    A|204:N=CA=CB=CG2 (ILE)
     128.728     180.000      51.272      15.000       3.418    A|111:CA=CB=CG=CD2 (LEU)
    -128.846    -180.000     -51.154      15.000      -3.410    A|287:N=CA=CB=SG (CYS)
    -110.873     -60.000      50.873      15.000       3.392    A|209:N=CA=CB=CG (GLU)
    -129.385    -180.000     -50.615      15.000      -3.374    A|289:N=CA=CB=CG (LEU)
     110.461      60.000     -50.461      15.000      -3.364    B|89:N=CA=CB=CG (GLU)
    -129.639    -180.000     -50.361      15.000      -3.357    B|182:CA=CB=CG=CD2 (LEU)
    -129.825    -180.000     -50.175      15.000      -3.345    B|287:N=CA=CB=SG (CYS)
    -130.075    -180.000     -49.925      15.000      -3.328    B|289:N=CA=CB=CG (LEU)
     109.728      60.000     -49.728      15.000      -3.315    B|209:CA=CB=CG=CD (GLU)
     130.502     180.000      49.498      15.000       3.300    B|289:CA=CB=CG=CD2 (LEU)
     130.891     180.000      49.109      15.000       3.274    A|94:CA=CB=CG=CD (GLU)
    -109.003     -60.000      49.003      15.000       3.267    A|206:CB=CG=CD=CE (LYS)
    -130.997    -180.000     -49.003      15.000      -3.267    A|275:CA=CB=CG=CD (ARG)
     108.971      60.000     -48.971      15.000      -3.265    A|209:CA=CB=CG=CD (GLU)
    -131.058    -180.000     -48.942      15.000      -3.263    A|60:N=CA=CB=CG (MET)
    -131.285    -180.000     -48.715      15.000      -3.248    B|242:N=CA=CB=CG2 (THR)
    -108.640     -60.000      48.640      15.000       3.243    B|206:CB=CG=CD=CE (LYS)
    -131.699    -180.000     -48.301      15.000      -3.220    B|60:N=CA=CB=CG (MET)
    -108.018     -60.000      48.018      15.000       3.201    A|41:CA=CB=CG=CD2 (LEU)
    -107.878     -60.000      47.878      15.000       3.192    B|41:CA=CB=CG=CD2 (LEU)
    -107.249     -60.000      47.249      15.000       3.150    B|181:CA=CB=CG=CD (GLU)
    -106.647     -60.000      46.647      15.000       3.110    B|13:CA=CB=CG=CD (GLU)
    -106.536     -60.000      46.536      15.000       3.102    A|93:CA=CB=CG=CD2 (LEU)
    -106.485     -60.000      46.485      15.000       3.099    B|178:N=CA=CB=CG (GLU)
    -133.587    -180.000     -46.413      15.000      -3.094    B|260:N=CA=CB=CG (MET)
    -133.858    -180.000     -46.142      15.000      -3.076    B|275:CA=CB=CG=CD (ARG)
    -106.077     -60.000      46.077      15.000       3.072    B|12:N=CA=CB=CG (LEU)
     105.912      60.000     -45.912      15.000      -3.061    A|147:CA=CB=CG=CD (LYS)
     134.283     180.000      45.717      15.000       3.048    A|289:CA=CB=CG=CD2 (LEU)
    -105.569     -60.000      45.569      15.000       3.038    B|9:N=CA=CB=CG (ARG)
     105.443      60.000     -45.443      15.000      -3.030    B|220:CA=CB=CG=SD (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.393       0.020      19.640    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.168       0.020       8.404    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.153       0.020       7.666    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.132       0.020       6.592    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.130       0.020       6.506    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.125       0.020       6.260    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.109       0.020       5.473    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.095       0.020       4.731    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.089       0.020       4.474    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.088       0.020       4.400    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.087       0.020       4.333    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.085       0.020       4.270    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
       0.078       0.020       3.919    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.075       0.020       3.758    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.074       0.020       3.688    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.073       0.020       3.628    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.068       0.020       3.420    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.065       0.020       3.242    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.151    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.063       0.020       3.147    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.062       0.020       3.080    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.060       0.020       3.024    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
       0.533       3.670       3.137       0.200      15.686    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.842       3.520       2.678       0.200      13.391    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.160       3.670       2.510       0.200      12.549    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.043       3.520       2.477       0.200      12.385    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.026       3.440       2.414       0.200      12.071    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.565       3.840       2.275       0.200      11.373    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.547       3.670       2.123       0.200      10.616    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.398       3.440       2.042       0.200      10.210    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.477       3.440       1.963       0.200       9.815    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.886       3.840       1.954       0.200       9.772    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.663       3.520       1.857       0.200       9.287    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.048       2.820       1.772       0.200       8.862    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.899       3.670       1.771       0.200       8.853    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.694       3.440       1.746       0.200       8.728    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.708       3.440       1.732       0.200       8.658    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.938       3.670       1.732       0.200       8.658    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.756       3.440       1.684       0.200       8.420    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.061       3.570       1.509       0.200       7.545    B|18:CA(VAL)=B|19:CD(PRO)
       1.977       3.470       1.493       0.200       7.465    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.057       3.550       1.493       0.200       7.463    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.043       3.520       1.477       0.200       7.387    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.236       3.670       1.434       0.200       7.172    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.477       3.840       1.363       0.200       6.817    B|89:CG(GLU)=B|90:CD(PRO)
       2.105       3.440       1.335       0.200       6.675    B|13:OE2(GLU)=B|22:CE(LYS)
       2.218       3.540       1.322       0.200       6.609    A|204:CG2(ILE)=A|205:N(GLN)
       2.058       3.350       1.292       0.200       6.460    B|13:CD(GLU)=B|22:NZ(LYS)
       2.162       3.440       1.278       0.200       6.392    A|214:O(SER)=A|216:CD(PRO)
       2.587       3.840       1.253       0.200       6.264    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.449       3.700       1.251       0.200       6.254    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.620       3.860       1.240       0.200       6.201    A|215:CD2(LEU)=A|220:CG(MET)
       1.807       3.040       1.233       0.200       6.165    B|203:O(GLU)=B|204:O(ILE)
       1.834       3.040       1.206       0.200       6.030    B|219:O(THR)=B|222:O(PHE)
       2.335       3.540       1.205       0.200       6.027    B|204:CG2(ILE)=B|205:N(GLN)
       2.360       3.550       1.190       0.200       5.951    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.265       3.440       1.175       0.200       5.876    A|13:OE1(GLU)=A|22:CE(LYS)
       2.727       3.880       1.153       0.200       5.765    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.547       3.700       1.153       0.200       5.763    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.289       3.440       1.151       0.200       5.753    A|13:OE1(GLU)=A|22:CD(LYS)
       1.991       3.120       1.129       0.200       5.647    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.395       3.520       1.125       0.200       5.623    A|187:CD(PRO)=A|188:N(VAL)
       1.919       3.040       1.121       0.200       5.606    A|86:O(ASP)=A|87:O(PRO)
       1.921       3.040       1.119       0.200       5.593    A|203:O(GLU)=A|204:O(ILE)
       2.717       3.820       1.103       0.200       5.516    A|215:CD2(LEU)=A|220:SD(MET)
       2.172       3.270       1.098       0.200       5.492    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.424       3.520       1.096       0.200       5.478    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.347       3.440       1.093       0.200       5.467    B|7:O(THR)=B|11:CD(PRO)
       1.954       3.040       1.086       0.200       5.430    A|241:O(THR)=A|242:O(THR)
       2.457       3.520       1.063       0.200       5.315    A|217:CG(GLU)=A|218:N(GLU)
       2.004       3.040       1.036       0.200       5.181    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.712       2.740       1.028       0.200       5.141    A|14:OH(TYR)=A|166:OE2(GLU)
       1.713       2.740       1.027       0.200       5.134    B|14:OH(TYR)=B|166:OE2(GLU)
       2.818       3.840       1.022       0.200       5.111    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.857       3.870       1.013       0.200       5.066    B|18:CA(VAL)=B|19:CG(PRO)
       2.261       3.270       1.009       0.200       5.043    A|185:C(THR)=A|186:O(HIS)
       2.833       3.840       1.007       0.200       5.036    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.041       3.040       0.999       0.200       4.997    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.044       3.040       0.996       0.200       4.978    B|92:O(GLY)=B|93:O(LEU)
       2.356       3.350       0.994       0.200       4.968    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.847       3.840       0.993       0.200       4.965    A|10:CD(PRO)=A|11:CD(PRO)
       2.365       3.350       0.985       0.200       4.926    A|279:CG(ASP)=A|283:NZ(LYS)
       2.457       3.440       0.983       0.200       4.913    B|17:O(GLY)=B|19:CD(PRO)
       1.945       2.920       0.975       0.200       4.874    A|186:N=O (HIS)
       2.596       3.570       0.974       0.200       4.872    B|89:CA(GLU)=B|90:CD(PRO)
       2.552       3.520       0.968       0.200       4.840    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.402       3.370       0.968       0.200       4.839    A|187:C=CD (PRO)
       2.073       3.040       0.967       0.200       4.833    B|216:O(PRO)=B|218:O(GLU)
       2.904       3.860       0.956       0.200       4.779    A|201:CG(LYS)=A|220:CE(MET)
       2.912       3.860       0.948       0.200       4.739    A|187:CD(PRO)=A|188:CG2(VAL)
       2.404       3.350       0.946       0.200       4.732    A|13:CD(GLU)=A|22:NZ(LYS)
       2.897       3.840       0.943       0.200       4.716    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.518       3.460       0.942       0.200       4.710    A|57:O=CG2 (ILE)
       2.579       3.520       0.941       0.200       4.707    B|184:CG=NH1 (ARG)
       2.580       3.520       0.940       0.200       4.698    A|9:N(ARG)=A|10:CD(PRO)
       2.502       3.440       0.938       0.200       4.691    B|222:O(PHE)=B|223:CB(MET)
       2.911       3.840       0.929       0.200       4.643    B|13:CG(GLU)=B|22:CE(LYS)
       2.126       3.040       0.914       0.200       4.571    A|242:O(THR)=A|243:O(VAL)
       1.911       2.820       0.909       0.200       4.544    A|87:O(PRO)=A|89:N(GLU)
       2.284       3.190       0.906       0.200       4.529    B|186:O(HIS)=B|187:CD(PRO)
       2.938       3.840       0.902       0.200       4.509    B|13:CG(GLU)=B|22:CD(LYS)
       2.771       3.670       0.899       0.200       4.496    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.380       3.270       0.890       0.200       4.449    A|85:O(ASN)=A|86:CG(ASP)
       2.630       3.520       0.890       0.200       4.449    B|18:N(VAL)=B|19:CD(PRO)
       2.155       3.040       0.885       0.200       4.424    B|182:O(LEU)=B|185:O(THR)
       2.386       3.270       0.884       0.200       4.418    B|203:C(GLU)=B|204:O(ILE)
       2.564       3.440       0.876       0.200       4.379    B|207:O(ILE)=B|210:CB(PHE)
       2.802       3.670       0.868       0.200       4.341    B|17:C(GLY)=B|19:CD(PRO)
       3.018       3.870       0.852       0.200       4.261    B|7:CB(THR)=B|10:CG(PRO)
       2.738       3.590       0.852       0.200       4.258    B|111:CA=CD1 (LEU)
       2.619       3.470       0.851       0.200       4.255    B|218:O(GLU)=B|219:CB(THR)
       3.013       3.860       0.847       0.200       4.234    B|18:CG1(VAL)=B|19:CG(PRO)
       2.994       3.840       0.846       0.200       4.230    B|89:CB(GLU)=B|90:CD(PRO)
       2.595       3.440       0.845       0.200       4.227    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.358       3.200       0.842       0.200       4.210    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.679       3.520       0.841       0.200       4.204    B|146:CG(GLU)=B|149:ND1(HIS)
       2.462       3.300       0.838       0.200       4.190    A|242:CB(THR)=A|243:N(VAL)
       2.835       3.670       0.835       0.200       4.173    B|13:CD(GLU)=B|22:CE(LYS)
       2.436       3.270       0.834       0.200       4.172    A|86:C(ASP)=A|87:O(PRO)
       2.756       3.590       0.834       0.200       4.171    A|111:CA=CD1 (LEU)
       2.606       3.440       0.834       0.200       4.169    A|185:O(THR)=A|187:CG(PRO)
       1.990       2.820       0.830       0.200       4.151    A|279:OD2(ASP)=A|283:NZ(LYS)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
      -5.603       2.910       8.513       2.810       3.030    B|155:CG=CD1 (TRP)
 

  Have      0 atom centres with inverted chirality and 
            8 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.57                B|178:O (GLU)        
             5.08                B|178:CB (GLU)       
             4.62                B|207:C (ILE)        
             4.51                B|272:O (GLN)        
             4.46                B|207:CG1 (ILE)      
             4.45                A|272:O (GLN)        
             4.29                A|183:OG (SER)       
             4.27                A|183:CB (SER)       
             4.05                A|99:OG1 (THR)       
             4.04                B|99:OG1 (THR)       
             3.92                B|156:N (ASP)        
             3.86                A|156:N (ASP)        
             3.64                A|23:O (TYR)         
             3.62                B|23:O (TYR)         
             3.47                B|92:CA (GLY)        
             3.45                B|207:N (ILE)        
             3.43                A|92:CA (GLY)        
             3.42                A|183:CA (SER)       
             3.33                B|207:CD1 (ILE)      
             3.21                B|289:CD1 (LEU)      
             3.20                A|289:CD1 (LEU)      
             3.06                B|207:CB (ILE)       
             3.02                B|92:O (GLY)         
 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
            98.77                A|35:CG (GLN)        
            98.77                B|35:CG (GLN)        
            94.80                B|154:CG2 (THR)      
            94.80                A|154:CG2 (THR)      
            93.10                A|154:OG1 (THR)      
            93.10                B|154:OG1 (THR)      
            91.00                B|177:NE2 (GLN)      
            91.00                A|177:NE2 (GLN)      
            89.78                A|26:OE2 (GLU)       
            89.78                B|26:OE2 (GLU)       
            89.75                B|177:OE1 (GLN)      
            89.75                A|177:OE1 (GLN)      
            88.81                A|104:CD2 (LEU)      
            88.81                B|104:CD2 (LEU)      
            88.63                A|23:OH (TYR)        
            88.63                B|23:OH (TYR)        
            88.09                B|35:OE1 (GLN)       
            88.09                A|35:OE1 (GLN)       
            87.16                B|234:CG (LYS)       
            87.16                A|234:CG (LYS)       
            86.85                A|260:CG (MET)       
            86.85                B|260:CG (MET)       
            86.51                A|22:CG (LYS)        
            86.51                B|22:CG (LYS)        
            86.27                A|104:CD1 (LEU)      
            86.27                B|104:CD1 (LEU)      
            84.16                A|283:NZ (LYS)       
            84.16                B|283:NZ (LYS)       
            82.96                A|234:CD (LYS)       
            82.96                B|234:CD (LYS)       
            82.11                A|181:OE1 (GLU)      
            82.11                B|181:OE1 (GLU)      
            81.32                B|22:CE (LYS)        
            81.32                A|22:CE (LYS)        
            80.70                A|63:OE1 (GLN)       
            80.70                B|63:OE1 (GLN)       
            80.63                A|260:CE (MET)       
            80.63                B|260:CE (MET)       
            79.59                A|181:CD (GLU)       
            79.59                B|181:CD (GLU)       
            78.19                A|7:O (THR)          
            77.23                B|26:OE1 (GLU)       
            77.23                A|26:OE1 (GLU)       
            74.79                B|207:O (ILE)        
            73.63                A|35:NE2 (GLN)       
            73.63                B|35:NE2 (GLN)       
            73.63                B|234:NZ (LYS)       
            73.63                A|234:NZ (LYS)       
            68.42                B|178:OE2 (GLU)      
            66.72                B|178:OE1 (GLU)      
            66.44                B|63:NE2 (GLN)       
            66.44                A|63:NE2 (GLN)       
            65.17                A|183:O (SER)        
            65.00                A|234:CE (LYS)       
            65.00                B|234:CE (LYS)       
            64.79                B|178:CD (GLU)       
            63.66                B|22:NZ (LYS)        
            63.66                A|22:NZ (LYS)        
            61.05                A|156:OD1 (ASP)      
            61.05                B|156:OD1 (ASP)      
            60.61                A|22:CD (LYS)        
            60.61                B|22:CD (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.949
       118.8     A|90:CG(PRO)        
        86.0     A|89:CD(GLU)        
        81.0     A|38:CB(PRO)        
        78.1     B|9:NH2(ARG)        
        76.8     A|89:OE2(GLU)       
        70.1     B|90:CD(PRO)        
        62.7     A|90:CB(PRO)        
        56.5     A|89:CG(GLU)        
        55.6     A|90:CD(PRO)        
        53.9     B|90:N(PRO)         
        51.5     B|89:C(GLU)         
        45.8     B|9:CZ(ARG)         
        40.7     A|38:CG(PRO)        
        38.6     A|87:CG(PRO)        
        37.8     B|89:CA(GLU)        
        37.4     B|187:N(PRO)        
        34.4     B|90:CA(PRO)        
        33.4     B|186:C(HIS)        
        32.3     A|89:OE1(GLU)       
        31.5     B|19:CD(PRO)        
        30.5     B|187:CD(PRO)       
        30.3     B|215:C(LEU)        
        29.0     B|89:O(GLU)         
        27.6     B|9:NH1(ARG)        
        26.9     B|215:CA(LEU)       
        26.8     A|90:CA(PRO)        
        26.1     B|215:O(LEU)        
        25.7     A|38:CA(PRO)        
        25.4     A|86:CG(ASP)        
        24.9     B|18:CA(VAL)        
        24.5     A|187:CD(PRO)       
        24.0     B|22:NZ(LYS)        
        23.7     B|13:OE2(GLU)       
        22.7     A|86:C(ASP)         
        22.4     A|86:O(ASP)         
        22.1     B|187:CA(PRO)       
        21.8     A|10:CD(PRO)        
        21.2     B|186:CA(HIS)       
        19.6     A|187:CG(PRO)       
        19.6     A|90:N(PRO)         
        19.3     A|87:O(PRO)         
        19.1     A|86:OD1(ASP)       
        18.3     A|186:O(HIS)        
        18.3     A|187:CB(PRO)       
        18.1     B|155:CG(TRP)       
        16.4     B|216:N(PRO)        
        16.4     A|186:C(HIS)        
        16.3     A|216:CD(PRO)       
        16.1     B|222:O(PHE)        
        16.0     B|22:CE(LYS)        
        15.8     A|187:CA(PRO)       
        15.5     B|186:O(HIS)        
        15.5     A|187:N(PRO)        
        15.4     B|218:O(GLU)        
        15.2     A|215:CD2(LEU)      
        15.2     A|155:CG(TRP)       
        15.1     A|204:O(ILE)        
        14.9     A|13:OE1(GLU)       
        14.8     B|18:C(VAL)         
        14.7     B|204:O(ILE)        
        14.6     A|86:CA(ASP)        
        14.6     A|205:N(GLN)        
        14.5     A|89:CB(GLU)        
        14.4     A|38:CD(PRO)        
        14.3     A|87:CA(PRO)        
        14.2     B|10:CD(PRO)        
        14.1     B|86:C(ASP)         
        14.0     A|242:O(THR)        
        13.4     A|90:C(PRO)         
        13.4     A|11:CD(PRO)        
        13.3     B|19:N(PRO)         
        13.2     A|204:CG2(ILE)      
        13.2     A|186:N(HIS)        
        13.1     B|93:O(LEU)         
        13.1     A|87:CD(PRO)        
        12.9     B|205:N(GLN)        
        12.8     A|217:O(GLU)        
        12.8     A|186:CA(HIS)       
        12.8     B|13:CD(GLU)        
        12.7     B|19:CG(PRO)        
        12.4     A|87:N(PRO)         
        12.1     A|204:C(ILE)        
        12.1     A|185:C(THR)        
        12.0     B|11:CD(PRO)        
        12.0     B|89:CG(GLU)        
        11.9     A|10:CG(PRO)        
        11.6     B|87:N(PRO)         
        11.5     A|283:NZ(LYS)       
        11.5     B|204:C(ILE)        
        11.5     B|185:C(THR)        
        11.4     A|86:CB(ASP)        
        11.3     A|216:C(PRO)        
        11.2     B|13:CG(GLU)        
        11.1     B|155:CD1(TRP)      
        11.0     B|187:CG(PRO)       
        11.0     A|86:N(ASP)         
        10.9     B|86:CA(ASP)        
        10.8     B|90:CG(PRO)        
        10.6     A|87:CB(PRO)        
        10.3     B|9:NE(ARG)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
