 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0182       0.930      8166.69       1.731
     ANGL bond angles (degs)        6406       2.000        2.36       1.476     27919.22       4.358
     TORS split-harmonic tors       1049       0.000       24.42       1.560         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.42                  3464.93       3.303
     TRIG.onal planes (angs)         110       2.000      0.0112       0.558        68.46       0.622
     PLAN general plane (angs)       666       5.000      0.0422       2.112     14859.61      22.312
     BCORrelations (angs*2)         4718      20.000       2.095       0.357     12053.66       2.555
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5563       4.000                             86015.05
     CHIRAL (gelly semiharmon)       584       5.000                               128.58
     SIM similarity restraint for NCS and/or TARGET                              12481.99
     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                           8.17 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        18 bond lengths. Worst is    13.3 sigs     1.87 Angs A|90:CG=CD (PRO)
 WARNING:        63 bond angles.  Worst is    30.0 sigs    65.44 degs B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
 WARNING:        12 planes.       Worst is    23.4 sigs     0.47 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:       140 idealD contacts. Worst    17.2 sigs     0.23 Angs A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556

 Weighted rms      0.0182         2.363  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.871       1.512      -0.359       0.027     -13.282    A|90:CG=CD (PRO)
       1.800       1.525      -0.275       0.026     -10.576    B|18:CA=C (VAL)
       1.368       1.474       0.106       0.014       7.582    B|90:CD=N (PRO)
       1.223       1.506       0.283       0.039       7.244    A|187:CB=CG (PRO)
       1.419       1.326      -0.093       0.013      -7.148    B|9:CZ=NH1 (ARG)
       1.665       1.524      -0.141       0.020      -7.073    A|90:CA=C (PRO)
       1.781       1.506      -0.275       0.039      -7.042    A|90:CB=CG (PRO)
       1.844       1.495      -0.349       0.050      -6.978    A|38:CB=CG (PRO)
       1.379       1.474       0.095       0.014       6.782    A|187:CD=N (PRO)
       1.650       1.486      -0.164       0.025      -6.568    B|22:CE=NZ (LYS)
       1.287       1.502       0.215       0.033       6.528    B|216:CG=CD (PRO)
       1.695       1.525      -0.170       0.026      -6.524    B|89:CA=C (GLU)
       1.410       1.326      -0.084       0.013      -6.489    B|9:NE=CZ (ARG)
       1.348       1.228      -0.120       0.020      -6.007    A|90:C=O (PRO)
       1.641       1.533      -0.108       0.018      -5.980    A|90:CA=CB (PRO)
       1.669       1.512      -0.157       0.027      -5.810    A|187:CG=CD (PRO)
       1.375       1.249      -0.126       0.023      -5.475    A|86:CG=OD1 (ASP)
       1.593       1.515      -0.078       0.015      -5.183    A|89:CG=CD (GLU)
       1.548       1.468      -0.080       0.017      -4.708    A|90:N=CA (PRO)
       1.365       1.459       0.094       0.020       4.702    B|186:N=CA (HIS)
       1.348       1.502       0.154       0.033       4.682    A|216:CG=CD (PRO)
       1.646       1.521      -0.125       0.027      -4.616    B|9:CB=CG (ARG)
       1.430       1.533       0.103       0.023       4.477    B|215:CA=CB (LEU)
       1.273       1.495       0.222       0.050       4.442    B|216:CB=CG (PRO)
       1.367       1.509       0.142       0.032       4.438    A|220:CB=CG (MET)
       1.410       1.525       0.115       0.026       4.431    B|217:CA=C (GLU)
       1.413       1.474       0.061       0.014       4.380    A|87:CD=N (PRO)
       1.415       1.525       0.110       0.026       4.228    A|217:CA=C (GLU)
       1.415       1.525       0.110       0.026       4.219    A|89:CA=C (GLU)
       1.606       1.533      -0.073       0.018      -4.046    B|19:CA=CB (PRO)
       1.609       1.508      -0.101       0.025      -4.039    A|22:CD=CE (LYS)
       1.264       1.338       0.074       0.019       3.912    B|18:C(VAL)=B|19:N(PRO)
       1.591       1.517      -0.074       0.019      -3.903    A|89:CB=CG (GLU)
       1.425       1.336      -0.089       0.023      -3.869    B|8:C(SER)=B|9:N(ARG)
       1.383       1.459       0.076       0.020       3.810    B|218:N=CA (GLU)
       1.618       1.535      -0.083       0.022      -3.775    B|9:CA=CB (ARG)
       1.580       1.486      -0.094       0.025      -3.749    A|22:CE=NZ (LYS)
       1.430       1.525       0.095       0.026       3.658    B|86:CA=C (ASP)
       1.420       1.336      -0.084       0.023      -3.645    B|19:C(PRO)=B|20:N(LEU)
       1.622       1.502      -0.120       0.033      -3.633    A|38:CG=CD (PRO)
       1.431       1.525       0.094       0.026       3.617    A|205:CA=C (GLN)
       1.605       1.515      -0.090       0.025      -3.596    B|9:CG=CD (ARG)
       1.616       1.525      -0.091       0.026      -3.502    A|86:CA=C (ASP)
       1.458       1.535       0.077       0.022       3.482    B|186:CA=CB (HIS)
       1.294       1.229      -0.065       0.019      -3.407    B|89:C=O (GLU)
       1.258       1.336       0.078       0.023       3.403    B|185:C(THR)=B|186:N(HIS)
       1.437       1.525       0.088       0.026       3.382    B|185:CA=C (THR)
       1.439       1.525       0.086       0.026       3.299    A|218:CA=C (GLU)
       1.589       1.524      -0.065       0.020      -3.259    B|10:CA=C (PRO)
       1.589       1.524      -0.065       0.020      -3.258    B|19:CA=C (PRO)
       1.610       1.525      -0.085       0.026      -3.256    B|20:CA=C (LEU)
       1.441       1.525       0.084       0.026       3.240    B|155:CA=C (TRP)
       1.410       1.336      -0.074       0.023      -3.238    B|85:C(ASN)=B|86:N(ASP)
       1.429       1.474       0.045       0.014       3.219    B|19:CD=N (PRO)
       1.605       1.535      -0.070       0.022      -3.198    B|89:CA=CB (GLU)
       1.397       1.514       0.117       0.037       3.170    A|93:CG=CD1 (LEU)
       1.587       1.524      -0.063       0.020      -3.163    B|87:CA=C (PRO)
       1.522       1.459      -0.063       0.020      -3.146    A|186:N=CA (HIS)
       1.651       1.495      -0.156       0.050      -3.121    A|87:CB=CG (PRO)
       1.444       1.525       0.081       0.026       3.118    B|94:CA=C (GLU)
       1.586       1.524      -0.062       0.020      -3.097    B|187:CA=C (PRO)
       1.397       1.459       0.062       0.020       3.091    A|218:N=CA (GLU)
       1.320       1.249      -0.071       0.023      -3.087    A|279:CG=OD1 (ASP)
       1.397       1.459       0.062       0.020       3.085    B|89:N=CA (GLU)
       1.387       1.506       0.119       0.039       3.041    B|19:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      65.443     128.400      62.957       2.100      29.980    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      68.954     128.400      59.446       2.100      28.308    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
      71.039     128.400      57.361       2.100      27.315    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      66.158     120.600      54.442       2.200      24.746    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
      83.136     111.700      28.564       1.400      20.403    B|187:CA=N=CD (PRO)
      86.556     128.400      41.844       2.100      19.926    A|86:C(ASP)=A|87:N(PRO)=A|87:CD(PRO)
     147.291     119.300     -27.991       1.500     -18.661    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     139.031     119.300     -19.731       1.500     -13.154    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     125.304     120.300      -5.004       0.500     -10.008    B|9:NE=CZ=NH2 (ARG)
     143.998     121.700     -22.298       2.500      -8.919    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     143.440     121.700     -21.740       2.500      -8.696    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
      88.137     111.000      22.863       2.700       8.468    B|185:N=CA=C (THR)
      91.074     112.100      21.026       2.600       8.087    A|216:N=CA=C (PRO)
      89.485     111.000      21.515       2.700       7.968    B|218:N=CA=C (GLU)
      91.675     112.100      20.425       2.600       7.856    B|19:N=CA=C (PRO)
     116.411     120.300       3.889       0.500       7.779    B|9:NE=CZ=NH1 (ARG)
     145.612     127.000     -18.612       2.400      -7.755    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     140.752     121.700     -19.052       2.500      -7.621    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     101.157     111.700      10.543       1.400       7.531    B|216:CA=N=CD (PRO)
     133.280     114.200     -19.080       2.700      -7.067    A|89:CB=CG=CD (GLU)
      92.051     111.000      18.949       2.700       7.018    A|86:N=CA=C (ASP)
      92.432     111.000      18.568       2.700       6.877    A|204:N=CA=C (ILE)
      92.751     111.000      18.249       2.700       6.759    B|222:N=CA=C (PHE)
     138.125     121.700     -16.425       2.500      -6.570    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     108.638     121.100      12.462       1.900       6.559    B|89:O(GLU)=B|89:C(GLU)=B|90:N(PRO)
     108.787     121.100      12.313       1.900       6.481    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
      93.510     111.000      17.490       2.700       6.478    B|93:N=CA=C (LEU)
     102.480     111.500       9.020       1.400       6.443    B|19:CA=N=CD (PRO)
     102.494     111.500       9.006       1.400       6.433    A|187:CA=N=CD (PRO)
      94.092     111.000      16.908       2.700       6.262    B|204:N=CA=C (ILE)
     120.317     111.700      -8.617       1.400      -6.155    A|87:CA=N=CD (PRO)
      94.389     111.000      16.611       2.700       6.152    A|242:N=CA=C (THR)
     107.249     120.100      12.851       2.100       6.119    B|86:CA=C=O (ASP)
     112.363     103.200      -9.163       1.500      -6.109    B|216:CG=CD=N (PRO)
     122.600     110.400     -12.200       2.000      -6.100    B|89:CB=CA=C (GLU)
     136.911     121.700     -15.211       2.500      -6.084    B|272:C(GLN)=B|273:N(ASN)=B|273:CA(ASN)
      94.790     111.000      16.210       2.700       6.004    B|155:N=CA=C (TRP)
      95.015     111.000      15.985       2.700       5.920    A|217:N=CA=C (GLU)
     100.525     117.100      16.575       2.800       5.920    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     136.483     121.700     -14.783       2.500      -5.913    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     100.609     117.100      16.491       2.800       5.890    B|100:CA(PRO)=B|100:C(PRO)=B|101:N(PRO)
     136.414     121.700     -14.714       2.500      -5.885    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     107.675     120.600      12.925       2.200       5.875    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     107.782     120.100      12.318       2.100       5.866    B|89:CA=C=O (GLU)
      94.407     103.200       8.793       1.500       5.862    B|10:CG=CD=N (PRO)
     116.326     128.400      12.074       2.100       5.749    A|215:C(LEU)=A|216:N(PRO)=A|216:CD(PRO)
      97.240     112.100      14.860       2.600       5.715    A|87:N=CA=C (PRO)
     135.920     121.700     -14.220       2.500      -5.688    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     110.370     121.100      10.730       1.900       5.647    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     111.638     103.200      -8.438       1.500      -5.626    B|90:CG=CD=N (PRO)
      99.515     110.200      10.685       1.900       5.624    B|215:CB=CA=C (LEU)
     135.749     121.700     -14.049       2.500      -5.620    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     135.736     121.700     -14.036       2.500      -5.614    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
      97.528     112.100      14.572       2.600       5.604    A|90:N=CA=C (PRO)
     135.580     121.700     -13.880       2.500      -5.552    A|146:C(GLU)=A|147:N(LYS)=A|147:CA(LYS)
     100.535     111.600      11.065       2.000       5.532    B|204:CB=CA=C (ILE)
     131.492     121.100     -10.392       1.900      -5.470    A|215:O(LEU)=A|215:C(LEU)=A|216:N(PRO)
      96.350     111.000      14.650       2.700       5.426    B|269:N=CA=C (THR)
     125.505     111.000     -14.505       2.700      -5.372    B|186:N=CA=C (HIS)
     135.089     121.700     -13.389       2.500      -5.356    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     109.011     120.100      11.089       2.100       5.280    B|215:CA=C=O (LEU)
      93.630     105.400      11.770       2.300       5.117    A|90:CB=CG=CD (PRO)
     134.435     121.700     -12.735       2.500      -5.094    B|30:C(PRO)=B|31:N(LEU)=B|31:CA(LEU)
     134.159     121.700     -12.459       2.500      -4.984    A|122:C(LYS)=A|123:N(VAL)=A|123:CA(VAL)
     133.961     121.700     -12.261       2.500      -4.904    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
      95.908     103.200       7.292       1.500       4.861    A|87:CG=CD=N (PRO)
     133.709     121.700     -12.009       2.500      -4.804    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      99.619     112.100      12.481       2.600       4.800    A|10:N=CA=C (PRO)
      99.643     112.100      12.457       2.600       4.791    B|30:N=CA=C (PRO)
     133.630     121.700     -11.930       2.500      -4.772    A|207:C(ILE)=A|208:N(LEU)=A|208:CA(LEU)
     123.626     113.400     -10.226       2.200      -4.648    B|9:CA=CB=CG (ARG)
     110.092     121.700      11.608       2.500       4.643    A|241:C(THR)=A|242:N(THR)=A|242:CA(THR)
     119.678     110.400      -9.278       2.000      -4.639    B|9:CB=CA=C (ARG)
      98.305     103.800       5.495       1.200       4.579    A|90:CG=CD=N (PRO)
     107.128     117.200      10.072       2.200       4.578    B|216:CA(PRO)=B|216:C(PRO)=B|217:N(GLU)
     104.325     117.100      12.775       2.800       4.562    A|86:CA(ASP)=A|86:C(ASP)=A|87:N(PRO)
      95.092     105.400      10.308       2.300       4.482    B|19:CB=CG=CD (PRO)
     132.901     121.700     -11.201       2.500      -4.480    A|242:C(THR)=A|243:N(VAL)=A|243:CA(VAL)
     132.876     121.700     -11.176       2.500      -4.470    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     118.563     110.600      -7.963       1.800      -4.424    B|9:N=CA=CB (ARG)
     125.928     119.300      -6.628       1.500      -4.418    A|215:C(LEU)=A|216:N(PRO)=A|216:CA(PRO)
      98.551     103.800       5.249       1.200       4.374    B|19:CG=CD=N (PRO)
     122.926     112.000     -10.926       2.500      -4.370    A|187:CB=CA=C (PRO)
     105.590     111.700       6.110       1.400       4.364    B|90:CA=N=CD (PRO)
     132.517     121.700     -10.817       2.500      -4.327    A|222:C(PHE)=A|223:N(MET)=A|223:CA(MET)
      99.982     111.600      11.618       2.700       4.303    A|242:CB=CA=C (THR)
     122.450     120.300      -2.150       0.500      -4.301    B|144:NE=CZ=NH1 (ARG)
     129.264     121.100      -8.164       1.900      -4.297    B|100:O(PRO)=B|100:C(PRO)=B|101:N(PRO)
     118.994     110.400      -8.594       2.000      -4.297    B|86:CB=CA=C (ASP)
     105.101     117.100      11.999       2.800       4.285    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     118.308     110.600      -7.708       1.800      -4.282    B|86:N=CA=CB (ASP)
     132.308     121.700     -10.608       2.500      -4.243    B|8:C(SER)=B|9:N(ARG)=B|9:CA(ARG)
     101.939     110.400       8.461       2.000       4.230    B|184:CB=CA=C (ARG)
     102.329     110.300       7.971       1.900       4.195    B|185:N=CA=CB (THR)
     107.979     117.200       9.221       2.200       4.191    A|19:CA(PRO)=A|19:C(PRO)=A|20:N(LEU)
     107.999     117.200       9.201       2.200       4.182    B|122:CA(LYS)=B|122:C(LYS)=B|123:N(VAL)
     129.433     123.600      -5.833       1.400      -4.167    B|9:CD=NE=CZ (ARG)
     132.074     121.700     -10.374       2.500      -4.150    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     124.795     115.300      -9.495       2.300      -4.128    B|20:CA=CB=CG (LEU)
     131.977     121.700     -10.277       2.500      -4.111    B|269:C(THR)=B|270:N(VAL)=B|270:CA(VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.318      90.000      87.682      20.000       4.384    A|81:CA=CB=CG=CD1 (PHE)
       6.424      90.000      83.576      20.000       4.179    B|53:CA=CB=CG=CD1 (TRP)
       6.430      90.000      83.570      20.000       4.178    A|53:CA=CB=CG=CD1 (TRP)
       6.645      90.000      83.355      20.000       4.168    B|81:CA=CB=CG=CD1 (PHE)
     119.761      60.000     -59.761      15.000      -3.984    B|94:CA=CB=CG=CD (GLU)
     120.327     180.000      59.673      15.000       3.978    B|154:N=CA=CB=CG2 (THR)
    -120.435    -180.000     -59.565      15.000      -3.971    A|234:CA=CB=CG=CD (LYS)
     119.394      60.000     -59.394      15.000      -3.960    A|89:CA=CB=CG=CD (GLU)
     119.016      60.000     -59.016      15.000      -3.934    B|217:N=CA=CB=CG (GLU)
    -118.678     -60.000      58.678      15.000       3.912    B|260:CB=CG=SD=CE (MET)
    -167.482     -90.000      77.482      20.000       3.874    A|186:CA=CB=CG=ND1 (HIS)
    -118.100     -60.000      58.100      15.000       3.873    A|184:N=CA=CB=CG (ARG)
     118.088      60.000     -58.088      15.000      -3.873    A|147:CA=CB=CG=CD (LYS)
    -122.125    -180.000     -57.875      15.000      -3.858    A|181:N=CA=CB=CG (GLU)
    -117.697     -60.000      57.697      15.000       3.846    A|58:CA=CB=CG=CD2 (LEU)
    -116.753     -60.000      56.753      15.000       3.784    B|209:N=CA=CB=CG (GLU)
      14.467      90.000      75.533      20.000       3.777    A|139:CA=CB=CG=CD1 (TYR)
      -3.360     -60.000     -56.640      15.000      -3.776    B|230:CG=CD=CE=NZ (LYS)
    -123.686    -180.000     -56.314      15.000      -3.754    B|31:N=CA=CB=CG (LEU)
      15.087      90.000      74.913      20.000       3.746    B|139:CA=CB=CG=CD1 (TYR)
       3.829      60.000      56.171      15.000       3.745    B|31:CA=CB=CG=CD2 (LEU)
    -124.109    -180.000     -55.891      15.000      -3.726    B|13:CA=CB=CG=CD (GLU)
     124.611     180.000      55.389      15.000       3.693    B|57:N=CA=CB=CG2 (ILE)
    -124.689    -180.000     -55.311      15.000      -3.687    A|106:CA=CB=CG=CD (LYS)
     115.193      60.000     -55.193      15.000      -3.680    B|89:N=CA=CB=CG (GLU)
     124.825     180.000      55.175      15.000       3.678    A|94:CA=CB=CG=CD (GLU)
     125.076     180.000      54.924      15.000       3.662    B|260:CA=CB=CG=SD (MET)
    -125.231    -180.000     -54.769      15.000      -3.651    B|58:CA=CB=CG=CD2 (LEU)
     125.604     180.000      54.396      15.000       3.626    B|122:CG=CD=CE=NZ (LYS)
    -113.394     -60.000      53.394      15.000       3.560    A|209:N=CA=CB=CG (GLU)
    -126.672    -180.000     -53.328      15.000      -3.555    A|12:N=CA=CB=CG (LEU)
     126.837     180.000      53.163      15.000       3.544    A|204:N=CA=CB=CG2 (ILE)
     127.045     180.000      52.955      15.000       3.530    A|111:CA=CB=CG=CD2 (LEU)
     128.338     180.000      51.662      15.000       3.444    B|111:CA=CB=CG=CD2 (LEU)
    -111.532     -60.000      51.532      15.000       3.435    B|178:N=CA=CB=CG (GLU)
    -111.464     -60.000      51.464      15.000       3.431    B|186:N=CA=CB=CG (HIS)
    -129.046    -180.000     -50.954      15.000      -3.397    A|13:N=CA=CB=CG (GLU)
    -129.073    -180.000     -50.927      15.000      -3.395    B|182:CA=CB=CG=CD2 (LEU)
    -129.362    -180.000     -50.638      15.000      -3.376    A|275:CA=CB=CG=CD (ARG)
     110.396      60.000     -50.396      15.000      -3.360    A|283:CG=CD=CE=NZ (LYS)
    -129.906    -180.000     -50.094      15.000      -3.340    B|287:N=CA=CB=SG (CYS)
     129.910     180.000      50.090      15.000       3.339    B|234:CG=CD=CE=NZ (LYS)
    -109.834     -60.000      49.834      15.000       3.322    B|9:N=CA=CB=CG (ARG)
     130.611     180.000      49.389      15.000       3.293    B|217:CA=CB=CG=CD (GLU)
    -109.167     -60.000      49.167      15.000       3.278    B|41:CA=CB=CG=CD2 (LEU)
    -109.048     -60.000      49.048      15.000       3.270    A|147:N=CA=CB=CG (LYS)
    -131.047    -180.000     -48.953      15.000      -3.264    A|287:N=CA=CB=SG (CYS)
    -131.947    -180.000     -48.053      15.000      -3.204    B|242:N=CA=CB=CG2 (THR)
     108.019      60.000     -48.019      15.000      -3.201    A|209:CA=CB=CG=CD (GLU)
    -132.058    -180.000     -47.942      15.000      -3.196    A|151:N=CA=CB=CG (GLU)
    -132.164    -180.000     -47.836      15.000      -3.189    B|60:N=CA=CB=CG (MET)
    -107.829     -60.000      47.829      15.000       3.189    A|206:CB=CG=CD=CE (LYS)
    -132.182    -180.000     -47.818      15.000      -3.188    A|60:N=CA=CB=CG (MET)
     107.818      60.000     -47.818      15.000      -3.188    B|209:CA=CB=CG=CD (GLU)
    -107.801     -60.000      47.801      15.000       3.187    A|41:CA=CB=CG=CD2 (LEU)
     132.290     180.000      47.710      15.000       3.181    B|147:CA=CB=CG=CD (LYS)
    -132.641    -180.000     -47.359      15.000      -3.157    B|289:N=CA=CB=CG (LEU)
    -107.293     -60.000      47.293      15.000       3.153    B|206:CB=CG=CD=CE (LYS)
     132.717     180.000      47.283      15.000       3.152    A|289:CA=CB=CG=CD2 (LEU)
    -132.720    -180.000     -47.280      15.000      -3.152    B|275:CA=CB=CG=CD (ARG)
     107.261      60.000     -47.261      15.000      -3.151    B|205:CA=CB=CG=CD (GLN)
     132.923     180.000      47.077      15.000       3.138    B|174:CA=CB=CG=CD (GLN)
    -133.003    -180.000     -46.997      15.000      -3.133    A|22:N=CA=CB=CG (LYS)
     133.158     180.000      46.842      15.000       3.123    B|266:N=CA=CB=CG2 (THR)
    -106.771     -60.000      46.771      15.000       3.118    A|230:N=CA=CB=CG (LYS)
    -133.283    -180.000     -46.717      15.000      -3.114    B|260:N=CA=CB=CG (MET)
    -133.710    -180.000     -46.290      15.000      -3.086    A|289:N=CA=CB=CG (LEU)
    -133.745    -180.000     -46.255      15.000      -3.084    B|184:CB=CG=CD=NE (ARG)
     133.755     180.000      46.245      15.000       3.083    A|223:CB=CG=SD=CE (MET)
    -134.076    -180.000     -45.924      15.000      -3.062    A|184:CB=CG=CD=NE (ARG)
     134.126     180.000      45.874      15.000       3.058    A|266:N=CA=CB=CG2 (THR)
     134.274     180.000      45.726      15.000       3.048    A|234:N=CA=CB=CG (LYS)
    -105.634     -60.000      45.634      15.000       3.042    B|181:CA=CB=CG=CD (GLU)
    -105.487     -60.000      45.487      15.000       3.032    A|93:CA=CB=CG=CD2 (LEU)
    -105.216     -60.000      45.216      15.000       3.014    B|181:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.468       0.020      23.378    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.455       0.020      22.774    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.352       0.020      17.598    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.254       0.020      12.705    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.251       0.020      12.573    B|86:C=B|86:CA=B|86:O=B|87:N=B|87:CA=B|87:CD
       0.219       0.020      10.934    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.161       0.020       8.043    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.161       0.020       8.035    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.137       0.020       6.826    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.125       0.020       6.260    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.113       0.020       5.641    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.112       0.020       5.622    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.096       0.020       4.775    A|215:C=A|215:CA=A|215:O=A|216:N=A|216:CA=A|216:CD
       0.095       0.020       4.746    A|10:C=A|10:CA=A|10:O=A|11:N=A|11:CA=A|11:CD
       0.094       0.020       4.717    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.093       0.020       4.655    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.092       0.020       4.603    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.085       0.020       4.234    A|122:C=A|122:CA=A|122:O=A|123:N=A|123:CA
       0.082       0.020       4.084    B|10:C=B|10:CA=B|10:O=B|11:N=B|11:CA=B|11:CD
       0.077       0.020       3.841    A|57:C=A|57:CA=A|57:O=A|58:N=A|58:CA
       0.076       0.020       3.800    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.071       0.020       3.555    A|222:C=A|222:CA=A|222:O=A|223:N=A|223:CA
       0.071       0.020       3.542    B|146:C=B|146:CA=B|146:O=B|147:N=B|147:CA
       0.068       0.020       3.420    B|57:C=B|57:CA=B|57:O=B|58:N=B|58:CA
       0.068       0.020       3.397    A|217:C=A|217:CA=A|217:O=A|218:N=A|218:CA
       0.065       0.020       3.244    A|73:C=A|73:CA=A|73:O=A|74:N=A|74:CA=A|74:CD
       0.064       0.020       3.220    A|242:C=A|242:CA=A|242:O=A|243:N=A|243:CA
       0.063       0.020       3.158    B|268:C=B|268:CA=B|268:O=B|269:N=B|269:CA
       0.063       0.020       3.138    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.062       0.020       3.101    B|216:C=B|216:CA=B|216:O=B|217:N=B|217:CA
       0.061       0.020       3.055    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.060       0.020       3.010    B|120:C=B|120:CA=B|120:O=B|121:N=B|121:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.228       3.670       3.442       0.200      17.209    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.507       3.440       2.933       0.200      14.666    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.016       3.840       2.824       0.200      14.119    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.080       3.670       2.590       0.200      12.948    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.346       3.840       2.494       0.200      12.471    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.895       3.350       2.455       0.200      12.277    B|13:CD(GLU)=B|22:NZ(LYS)
       0.988       3.440       2.452       0.200      12.261    A|13:OE1(GLU)=A|22:CE(LYS)
       1.108       3.520       2.412       0.200      12.061    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.314       3.670       2.356       0.200      11.779    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.194       3.520       2.326       0.200      11.628    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.197       3.520       2.323       0.200      11.617    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.259       3.570       2.311       0.200      11.553    B|18:CA(VAL)=B|19:CD(PRO)
       1.562       3.870       2.308       0.200      11.541    B|18:CA(VAL)=B|19:CG(PRO)
       1.097       3.350       2.253       0.200      11.267    A|13:CD(GLU)=A|22:NZ(LYS)
       1.452       3.670       2.218       0.200      11.089    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.254       3.470       2.216       0.200      11.078    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.340       3.550       2.210       0.200      11.049    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.492       3.700       2.208       0.200      11.041    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.239       3.440       2.201       0.200      11.005    B|13:OE2(GLU)=B|22:CE(LYS)
       1.080       3.270       2.190       0.200      10.948    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       0.655       2.820       2.165       0.200      10.824    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.585       3.670       2.085       0.200      10.424    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.621       3.670       2.049       0.200      10.245    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.476       3.520       2.044       0.200      10.218    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.496       3.520       2.024       0.200      10.118    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.677       3.700       2.023       0.200      10.114    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.437       3.440       2.003       0.200      10.017    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       0.819       2.820       2.001       0.200      10.006    A|13:OE2(GLU)=A|22:NZ(LYS)
       1.057       3.040       1.983       0.200       9.913    A|86:O(ASP)=A|87:O(PRO)
       1.249       3.190       1.941       0.200       9.703    B|186:O(HIS)=B|187:CD(PRO)
       1.259       3.190       1.931       0.200       9.655    B|215:O(LEU)=B|216:CD(PRO)
       1.554       3.440       1.886       0.200       9.429    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.157       3.040       1.883       0.200       9.417    B|203:O(GLU)=B|204:O(ILE)
       1.978       3.840       1.862       0.200       9.309    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.582       3.440       1.858       0.200       9.290    A|13:OE1(GLU)=A|22:CD(LYS)
       1.524       3.350       1.826       0.200       9.132    A|279:CG(ASP)=A|283:NZ(LYS)
       1.725       3.550       1.825       0.200       9.123    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.230       3.040       1.810       0.200       9.050    A|203:O(GLU)=A|204:O(ILE)
       1.719       3.520       1.801       0.200       9.006    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       1.873       3.670       1.797       0.200       8.986    A|13:CD(GLU)=A|22:CE(LYS)
       2.078       3.860       1.782       0.200       8.910    A|215:CD2(LEU)=A|220:CG(MET)
       1.906       3.670       1.764       0.200       8.820    B|13:CD(GLU)=B|22:CE(LYS)
       1.810       3.570       1.760       0.200       8.799    A|86:CA(ASP)=A|87:CD(PRO)
       1.454       3.200       1.746       0.200       8.729    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.102       3.840       1.738       0.200       8.691    B|89:CG(GLU)=B|90:CD(PRO)
       1.802       3.540       1.738       0.200       8.689    A|204:CG2(ILE)=A|205:N(GLN)
       1.619       3.350       1.731       0.200       8.654    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.856       3.540       1.684       0.200       8.421    B|204:CG2(ILE)=B|205:N(GLN)
       2.165       3.840       1.675       0.200       8.376    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.220       3.870       1.650       0.200       8.250    B|18:CB(VAL)=B|19:CG(PRO)
       2.181       3.820       1.639       0.200       8.197    A|215:CD2(LEU)=A|220:SD(MET)
       1.713       3.350       1.637       0.200       8.185    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       1.807       3.440       1.633       0.200       8.167    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.239       3.860       1.621       0.200       8.104    B|18:CG1(VAL)=B|19:CG(PRO)
       2.262       3.840       1.578       0.200       7.890    A|10:CD(PRO)=A|11:CD(PRO)
       1.471       3.040       1.569       0.200       7.845    B|92:O(GLY)=B|93:O(LEU)
       1.473       3.040       1.567       0.200       7.837    A|241:O(THR)=A|242:O(THR)
       1.625       3.190       1.565       0.200       7.827    B|89:O(GLU)=B|90:CD(PRO)
       2.315       3.840       1.525       0.200       7.624    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.516       3.040       1.524       0.200       7.621    B|216:O(PRO)=B|218:O(GLU)
       2.318       3.840       1.522       0.200       7.609    B|13:CG(GLU)=B|22:CE(LYS)
       1.302       2.820       1.518       0.200       7.588    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.008       3.520       1.512       0.200       7.562    A|38:CG(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.928       3.440       1.512       0.200       7.559    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.979       3.440       1.461       0.200       7.307    B|7:O(THR)=B|11:CD(PRO)
       2.084       3.520       1.436       0.200       7.182    B|18:N(VAL)=B|19:CD(PRO)
       2.043       3.470       1.427       0.200       7.135    A|89:OE1(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.879       3.270       1.391       0.200       6.956    B|203:C(GLU)=B|204:O(ILE)
       2.129       3.520       1.391       0.200       6.954    B|13:CG(GLU)=B|22:NZ(LYS)
       1.655       3.040       1.385       0.200       6.926    B|29:O(GLY)=B|30:O(PRO)
       2.457       3.840       1.383       0.200       6.916    A|10:CG(PRO)=A|11:CD(PRO)
       1.666       3.040       1.374       0.200       6.869    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       1.680       3.040       1.360       0.200       6.801    B|219:O(THR)=B|222:O(PHE)
       1.767       3.120       1.353       0.200       6.765    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       1.931       3.270       1.339       0.200       6.693    A|86:C(ASP)=A|87:O(PRO)
       2.109       3.440       1.331       0.200       6.653    B|186:O(HIS)=B|187:CG(PRO)
       1.945       3.270       1.325       0.200       6.627    A|203:C(GLU)=A|204:O(ILE)
       2.115       3.440       1.325       0.200       6.625    A|214:O(SER)=A|216:CD(PRO)
       1.715       3.040       1.325       0.200       6.625    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.420       2.740       1.320       0.200       6.602    B|14:OH(TYR)=B|166:OE2(GLU)
       2.521       3.840       1.319       0.200       6.596    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.251       3.570       1.319       0.200       6.594    B|89:CA(GLU)=B|90:CD(PRO)
       2.566       3.880       1.314       0.200       6.571    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.126       3.440       1.314       0.200       6.570    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.129       3.440       1.311       0.200       6.553    B|89:O(GLU)=B|90:CG(PRO)
       1.960       3.270       1.310       0.200       6.550    A|86:O(ASP)=A|87:C(PRO)
       2.367       3.670       1.303       0.200       6.515    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.149       3.440       1.291       0.200       6.457    A|86:OD1(ASP)=A|87:CD(PRO) symm: 1555=2675
       2.161       3.440       1.279       0.200       6.397    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.300       3.570       1.270       0.200       6.349    A|215:CA(LEU)=A|216:CD(PRO)
       2.007       3.270       1.263       0.200       6.313    B|216:C(PRO)=B|218:O(GLU)
       2.435       3.670       1.235       0.200       6.173    A|38:CD(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.607       3.840       1.233       0.200       6.163    A|38:CB(PRO)=B|9:CD(ARG) symm: 1555=1556
       2.638       3.870       1.232       0.200       6.159    A|89:CG(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.289       3.520       1.231       0.200       6.155    A|217:CG(GLU)=A|218:N(GLU)
       1.589       2.820       1.231       0.200       6.153    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.621       3.840       1.219       0.200       6.097    B|89:CB(GLU)=B|90:CD(PRO)
       2.159       3.370       1.211       0.200       6.053    B|18:C(VAL)=B|19:CG(PRO)
       2.310       3.520       1.210       0.200       6.050    A|9:N(ARG)=A|10:CD(PRO)
       1.535       2.740       1.205       0.200       6.025    A|14:OH(TYR)=A|166:OE2(GLU)
 
 Bcorrelation, difference between atomic B in Angstroms**2
      Actual       Ideal       Delta       Sigma Delta/Sigma
     -41.522      10.590      52.112      16.520       3.154    B|9:CB=CG (ARG)
 

  Have      0 atom centres with inverted chirality and 
            7 atom centres with approaching-planar chirality
 
    CHIRAL (gelly) improper torsions for chirality around 1st atom listed
          Model  Standard    Delta     Sigma     Delta/
          Value     Value                        Sigma   Type   Occ.      B
        -------  --------    ------    ------    ------  ----   -----   ------

    1   -10.382   -25.000   -14.618     3.000    -4.873  (half harmonic - active)
                                             B|86:CA     ASP     1.00    60.10
                                              B|86:N     ASP     1.00    60.11
                                             B|86:CB     ASP     1.00    64.48
                                              B|86:C     ASP     1.00    58.12
  
 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)
             5.07                B|178:CB (GLU)       
             4.53                B|178:O (GLU)        
             4.43                B|272:O (GLN)        
             4.41                A|272:O (GLN)        
             4.34                A|18:O (VAL)         
             4.29                B|18:O (VAL)         
             4.18                A|183:OG (SER)       
             4.02                B|104:CG (LEU)       
             4.01                A|104:CG (LEU)       
             3.71                A|183:CB (SER)       
             3.60                B|147:CD (LYS)       
             3.56                A|147:CD (LYS)       
             3.50                B|207:CB (ILE)       
             3.43                A|156:N (ASP)        
             3.41                B|156:N (ASP)        
             3.41                B|92:CA (GLY)        
             3.32                B|207:CD1 (ILE)      
             3.28                A|154:O (THR)        
             3.28                A|92:CA (GLY)        
             3.24                B|154:O (THR)        
             3.15                A|99:O (THR)         
             3.14                B|23:O (TYR)         
             3.09                A|23:O (TYR)         
             3.05                B|99:O (THR)         
             3.05                B|207:CG1 (ILE)      
             3.04                A|237:CE (MET)       
 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
            99.53                B|23:OH (TYR)        
            99.53                A|23:OH (TYR)        
            99.11                B|35:CG (GLN)        
            99.11                A|35:CG (GLN)        
            94.88                A|154:CG2 (THR)      
            94.88                B|154:CG2 (THR)      
            94.27                B|177:NE2 (GLN)      
            94.27                A|177:NE2 (GLN)      
            92.91                A|154:OG1 (THR)      
            92.91                B|154:OG1 (THR)      
            92.43                A|177:OE1 (GLN)      
            92.43                B|177:OE1 (GLN)      
            91.98                B|26:OE2 (GLU)       
            91.98                A|26:OE2 (GLU)       
            90.32                B|181:OE1 (GLU)      
            90.32                A|181:OE1 (GLU)      
            88.87                A|260:CE (MET)       
            88.87                B|260:CE (MET)       
            88.30                B|234:CG (LYS)       
            88.30                A|234:CG (LYS)       
            87.49                B|104:CD1 (LEU)      
            87.49                A|104:CD1 (LEU)      
            87.39                B|104:CD2 (LEU)      
            87.39                A|104:CD2 (LEU)      
            87.33                B|260:CG (MET)       
            87.33                A|260:CG (MET)       
            87.21                A|35:OE1 (GLN)       
            87.21                B|35:OE1 (GLN)       
            86.48                B|63:OE1 (GLN)       
            86.48                A|63:OE1 (GLN)       
            85.29                B|181:CD (GLU)       
            85.29                A|181:CD (GLU)       
            84.38                A|7:O (THR)          
            83.59                A|234:CD (LYS)       
            83.59                B|234:CD (LYS)       
            83.36                B|283:NZ (LYS)       
            83.36                A|283:NZ (LYS)       
            82.96                A|22:CG (LYS)        
            82.96                B|22:CG (LYS)        
            80.74                B|151:OE1 (GLU)      
            80.74                A|151:OE1 (GLU)      
            79.97                B|207:O (ILE)        
            79.80                B|26:OE1 (GLU)       
            79.80                A|26:OE1 (GLU)       
            77.66                B|35:NE2 (GLN)       
            77.66                A|35:NE2 (GLN)       
            75.86                B|234:NZ (LYS)       
            75.86                A|234:NZ (LYS)       
            75.08                B|22:CE (LYS)        
            75.08                A|22:CE (LYS)        
            70.03                A|7:CA (THR)         
            68.78                B|63:NE2 (GLN)       
            68.78                A|63:NE2 (GLN)       
            67.65                B|99:OG1 (THR)       
            67.65                A|99:OG1 (THR)       
            67.53                A|7:C (THR)          
            67.53                B|156:OD1 (ASP)      
            67.53                A|156:OD1 (ASP)      
            67.34                B|234:CE (LYS)       
            67.34                A|234:CE (LYS)       
            65.20                B|178:OE1 (GLU)      
            64.46                A|14:CE2 (TYR)       
            64.46                B|14:CE2 (TYR)       
            64.31                A|183:O (SER)        
            64.23                B|178:OE2 (GLU)      
            62.27                A|22:CD (LYS)        
            62.27                B|22:CD (LYS)        
            61.44                A|181:OE2 (GLU)      
            61.44                B|181:OE2 (GLU)      
            61.04                B|283:CE (LYS)       
            61.04                A|283:CE (LYS)       
            60.67                B|14:CD2 (TYR)       
            60.67                A|14:CD2 (TYR)       
            60.60                B|178:CD (GLU)       
            60.06                B|181:CG (GLU)       
            60.06                A|181:CG (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        12.676
       116.0     B|90:CD(PRO)        
       111.5     A|38:CB(PRO)        
       108.7     A|89:CD(GLU)        
       108.2     B|9:CZ(ARG)         
       100.6     A|90:CG(PRO)        
        98.4     A|89:CG(GLU)        
        94.6     A|90:CD(PRO)        
        93.1     B|9:NH2(ARG)        
        91.9     B|187:N(PRO)        
        90.5     B|187:CD(PRO)       
        88.9     B|19:CD(PRO)        
        88.0     B|89:C(GLU)         
        87.6     A|90:CB(PRO)        
        86.2     B|90:N(PRO)         
        78.8     A|87:CD(PRO)        
        78.3     A|89:OE2(GLU)       
        76.0     B|216:N(PRO)        
        75.9     B|216:CD(PRO)       
        73.3     B|186:C(HIS)        
        71.6     B|18:CA(VAL)        
        71.6     B|215:C(LEU)        
        70.8     A|90:CA(PRO)        
        65.9     B|9:NH1(ARG)        
        64.8     A|87:CG(PRO)        
        63.5     B|18:C(VAL)         
        63.0     A|86:C(ASP)         
        59.3     B|89:O(GLU)         
        59.0     A|187:CD(PRO)       
        58.8     A|89:OE1(GLU)       
        58.4     B|22:NZ(LYS)        
        56.5     A|38:CG(PRO)        
        55.7     B|19:CG(PRO)        
        54.5     A|86:O(ASP)         
        54.1     B|89:CA(GLU)        
        53.6     B|19:N(PRO)         
        53.1     A|38:CA(PRO)        
        52.8     A|87:N(PRO)         
        49.3     A|187:N(PRO)        
        46.7     A|22:NZ(LYS)        
        46.5     A|13:OE1(GLU)       
        45.4     A|86:CA(ASP)        
        45.4     A|22:CE(LYS)        
        45.2     A|187:CA(PRO)       
        45.2     B|22:CE(LYS)        
        44.5     B|187:CA(PRO)       
        43.2     A|186:C(HIS)        
        43.1     A|186:O(HIS)        
        42.9     A|90:N(PRO)         
        42.7     B|13:OE2(GLU)       
        42.5     B|13:CD(GLU)        
        41.1     A|186:CA(HIS)       
        39.5     B|9:NE(ARG)         
        39.0     B|90:CA(PRO)        
        38.5     A|13:CD(GLU)        
        37.6     A|86:CG(ASP)        
        37.1     A|90:C(PRO)         
        33.6     B|215:O(LEU)        
        32.7     A|10:CD(PRO)        
        32.5     A|38:CD(PRO)        
        32.4     A|89:CB(GLU)        
        32.4     A|87:CA(PRO)        
        31.8     A|87:O(PRO)         
        29.3     A|86:OD1(ASP)       
        28.1     B|204:O(ILE)        
        28.0     A|283:NZ(LYS)       
        27.5     B|13:CG(GLU)        
        27.2     A|215:CD2(LEU)      
        27.2     A|216:CD(PRO)       
        26.7     A|204:O(ILE)        
        26.4     B|216:CA(PRO)       
        26.1     A|11:CD(PRO)        
        25.2     B|218:O(GLU)        
        25.0     A|86:CB(ASP)        
        24.1     B|186:O(HIS)        
        23.5     A|204:CG2(ILE)      
        23.4     B|86:C(ASP)         
        23.4     B|89:CG(GLU)        
        22.3     B|204:C(ILE)        
        21.8     A|87:CB(PRO)        
        21.7     A|242:O(THR)        
        21.6     B|86:CA(ASP)        
        21.6     A|204:C(ILE)        
        21.3     B|215:CA(LEU)       
        21.2     B|205:N(GLN)        
        21.0     B|203:O(GLU)        
        21.0     A|220:CG(MET)       
        20.7     A|13:OE2(GLU)       
        20.6     A|205:N(GLN)        
        20.5     B|204:CG2(ILE)      
        20.5     B|93:O(LEU)         
        20.4     B|222:O(PHE)        
        20.3     A|22:CD(LYS)        
        20.2     B|19:CA(PRO)        
        20.0     A|10:CG(PRO)        
        19.9     A|203:O(GLU)        
        19.2     A|217:O(GLU)        
        19.1     B|10:CD(PRO)        
        19.0     A|38:N(PRO)         
        18.6     B|185:C(THR)        
        17.9     B|216:O(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
