 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0163       0.833      6549.48       1.388
     ANGL bond angles (degs)        6406       2.000        1.93       1.207     18651.58       2.912
     TORS split-harmonic tors       1049       0.000       23.95       1.531         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.95                  3352.01       3.195
     TRIG.onal planes (angs)         110       2.000      0.0126       0.629        87.17       0.792
     PLAN general plane (angs)       666       5.000      0.0313       1.566      8163.40      12.257
     BCORrelations (angs*2)         4718      20.000       1.728       0.295      8207.98       1.740
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5378       4.000                             61039.71
     CHIRAL (gelly semiharmon)       584       5.000                                99.71
     SIM similarity restraint for NCS and/or TARGET                               9583.20
     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                           7.47 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        16 bond lengths. Worst is    11.6 sigs     1.31 Angs B|90:CD=N (PRO)
 WARNING:        40 bond angles.  Worst is    21.9 sigs    82.48 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         6 planes.       Worst is    21.5 sigs     0.43 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        71 idealD contacts. Worst    15.7 sigs     0.53 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0163         1.931  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.311       1.474       0.163       0.014      11.626    B|90:CD=N (PRO)
       1.938       1.506      -0.432       0.039     -11.072    A|187:CB=CG (PRO)
       1.918       1.506      -0.412       0.039     -10.552    A|90:CB=CG (PRO)
       1.381       1.229      -0.152       0.019      -8.002    A|86:C=O (ASP)
       1.826       1.495      -0.331       0.050      -6.628    A|38:CB=CG (PRO)
       1.487       1.336      -0.151       0.023      -6.561    A|185:C(THR)=A|186:N(HIS)
       1.355       1.525       0.170       0.026       6.531    A|86:CA=C (ASP)
       1.453       1.338      -0.115       0.019      -6.045    B|186:C(HIS)=B|187:N(PRO)
       1.202       1.495       0.293       0.050       5.864    B|90:CB=CG (PRO)
       1.397       1.474       0.077       0.014       5.505    B|187:CD=N (PRO)
       1.331       1.229      -0.102       0.019      -5.385    B|186:C=O (HIS)
       1.638       1.531      -0.107       0.020      -5.375    B|187:CA=CB (PRO)
       1.369       1.512       0.143       0.027       5.302    B|19:CG=CD (PRO)
       1.129       1.229       0.100       0.019       5.276    B|215:C=O (LEU)
       1.625       1.524      -0.101       0.020      -5.047    B|187:CA=C (PRO)
       1.554       1.468      -0.086       0.017      -5.034    B|187:N=CA (PRO)
       1.646       1.525      -0.121       0.026      -4.671    B|9:CA=C (ARG)
       1.547       1.468      -0.079       0.017      -4.627    A|90:N=CA (PRO)
       1.615       1.524      -0.091       0.020      -4.557    A|187:CA=C (PRO)
       1.412       1.474       0.062       0.014       4.396    A|87:CD=N (PRO)
       1.419       1.338      -0.081       0.019      -4.253    B|86:C(ASP)=B|87:N(PRO)
       1.417       1.338      -0.079       0.019      -4.166    A|10:C(PRO)=A|11:N(PRO)
       1.417       1.338      -0.079       0.019      -4.148    B|9:C(ARG)=B|10:N(PRO)
       1.411       1.338      -0.073       0.019      -3.829    A|18:C(VAL)=A|19:N(PRO)
       1.625       1.502      -0.123       0.033      -3.715    B|90:CG=CD (PRO)
       1.420       1.336      -0.084       0.023      -3.645    B|214:C(SER)=B|215:N(LEU)
       1.417       1.336      -0.081       0.023      -3.519    B|8:C(SER)=B|9:N(ARG)
       1.404       1.338      -0.066       0.019      -3.485    B|29:C(GLY)=B|30:N(PRO)
       1.401       1.460       0.059       0.017       3.479    B|9:CD=NE (ARG)
       1.404       1.338      -0.066       0.019      -3.471    B|10:C(PRO)=B|11:N(PRO)
       1.402       1.338      -0.064       0.019      -3.389    B|89:C(GLU)=B|90:N(PRO)
       1.597       1.531      -0.066       0.020      -3.315    B|87:CA=CB (PRO)
       1.611       1.502      -0.109       0.033      -3.297    B|187:CG=CD (PRO)
       1.620       1.544      -0.076       0.023      -3.292    B|204:CA=CB (ILE)
       1.609       1.525      -0.084       0.026      -3.248    B|89:CA=C (GLU)
       1.441       1.525       0.084       0.026       3.224    A|203:CA=C (GLU)
       1.618       1.544      -0.074       0.023      -3.204    A|204:CA=CB (ILE)
       1.398       1.338      -0.060       0.019      -3.177    A|215:C(LEU)=A|216:N(PRO)
       1.367       1.326      -0.041       0.013      -3.169    B|9:CZ=NH1 (ARG)
       1.289       1.500       0.211       0.069       3.057    B|204:CG1=CD1 (ILE)
       1.608       1.529      -0.079       0.026      -3.023    B|154:CA=CB (THR)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      82.480     128.400      45.920       2.100      21.867    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      91.177     128.400      37.223       2.100      17.725    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      95.433     120.100      24.667       2.100      11.746    B|215:CA=C=O (LEU)
     147.381     117.100     -30.281       2.800     -10.815    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     135.316     119.300     -16.016       1.500     -10.677    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
      87.685     103.200      15.515       1.500      10.343    A|87:CG=CD=N (PRO)
     103.205     121.100      17.895       1.900       9.418    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     143.564     121.700     -21.864       2.500      -8.746    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.960     120.100      18.140       2.100       8.638    B|186:CA=C=O (HIS)
     143.183     121.700     -21.483       2.500      -8.593    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      91.760     112.100      20.340       2.600       7.823    B|187:N=CA=C (PRO)
     103.824     120.100      16.276       2.100       7.750    A|186:CA=C=O (HIS)
      92.460     112.100      19.640       2.600       7.554    A|216:N=CA=C (PRO)
      90.668     111.000      20.332       2.700       7.530    B|218:N=CA=C (GLU)
     104.109     120.600      16.491       2.200       7.496    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     101.342     111.700      10.358       1.400       7.398    B|187:CA=N=CD (PRO)
      91.811     111.000      19.189       2.700       7.107    B|185:N=CA=C (THR)
      92.094     111.000      18.906       2.700       7.002    A|186:N=CA=C (HIS)
     101.882     111.500       9.618       1.400       6.870    B|19:CA=N=CD (PRO)
     102.180     111.700       9.520       1.400       6.800    A|87:CA=N=CD (PRO)
      96.374     111.700      15.326       2.300       6.664    A|283:CD=CE=NZ (LYS)
     142.376     127.000     -15.376       2.400      -6.407    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
     102.764     111.500       8.736       1.400       6.240    A|187:CA=N=CD (PRO)
      91.081     105.400      14.319       2.300       6.225    B|19:CB=CG=CD (PRO)
     137.156     121.700     -15.456       2.500      -6.183    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
      94.413     111.000      16.587       2.700       6.143    A|242:N=CA=C (THR)
      95.090     111.000      15.910       2.700       5.893    B|222:N=CA=C (PHE)
     127.886     119.300      -8.586       1.500      -5.724    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
      95.585     111.000      15.415       2.700       5.709    B|204:N=CA=C (ILE)
      95.785     111.000      15.215       2.700       5.635    A|204:N=CA=C (ILE)
      97.871     112.100      14.229       2.600       5.473    A|90:N=CA=C (PRO)
     101.376     113.400      12.024       2.200       5.465    A|86:CA=CB=CG (ASP)
     132.367     117.100     -15.267       2.800      -5.452    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
      96.601     111.000      14.399       2.700       5.333    B|155:N=CA=C (TRP)
      93.226     105.400      12.174       2.300       5.293    A|187:CB=CG=CD (PRO)
     102.424     117.100      14.676       2.800       5.241    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     104.396     111.700       7.304       1.400       5.217    B|90:CA=N=CD (PRO)
      98.614     112.100      13.486       2.600       5.187    A|187:N=CA=C (PRO)
     134.560     121.700     -12.860       2.500      -5.144    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     124.688     111.000     -13.688       2.700      -5.070    B|86:N=CA=C (ASP)
     101.645     110.600       8.955       1.800       4.975    B|94:N=CA=CB (GLU)
     123.137     111.700     -11.437       2.300      -4.973    B|22:CD=CE=NZ (LYS)
     134.118     121.700     -12.418       2.500      -4.967    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     100.652     110.400       9.748       2.000       4.874    B|208:N=CA=CB (LEU)
     133.706     121.700     -12.006       2.500      -4.802    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     127.149     114.200     -12.949       2.700      -4.796    A|89:CB=CG=CD (GLU)
     138.472     127.000     -11.472       2.400      -4.780    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     133.639     121.700     -11.939       2.500      -4.776    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     125.727     116.200      -9.527       2.000      -4.764    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     130.109     121.100      -9.009       1.900      -4.742    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     133.402     121.700     -11.702       2.500      -4.681    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     133.290     121.700     -11.590       2.500      -4.636    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
     102.303     110.600       8.297       1.800       4.610    B|205:N=CA=CB (GLN)
     129.950     117.100     -12.850       2.800      -4.589    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     112.410     121.100       8.690       1.900       4.574    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     102.503     110.600       8.097       1.800       4.499    B|121:N=CA=CB (GLN)
     102.633     110.600       7.967       1.800       4.426    A|218:N=CA=CB (GLU)
     132.615     121.700     -10.915       2.500      -4.366    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     125.834     119.300      -6.534       1.500      -4.356    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     102.456     114.200      11.744       2.700       4.350    A|13:CB=CG=CD (GLU)
     118.460     110.200      -8.260       1.900      -4.347    B|215:CB=CA=C (LEU)
     119.088     110.400      -8.688       2.000      -4.344    B|89:CB=CA=C (GLU)
     125.927     114.200     -11.727       2.700      -4.343    B|89:CB=CG=CD (GLU)
     122.464     120.300      -2.164       0.500      -4.327    B|9:NE=CZ=NH2 (ARG)
     102.819     110.600       7.781       1.800       4.323    A|205:N=CA=CB (GLN)
     118.149     120.300       2.151       0.500       4.301    B|9:NE=CZ=NH1 (ARG)
     132.426     121.700     -10.726       2.500      -4.290    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     132.135     121.700     -10.435       2.500      -4.174    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     132.015     121.700     -10.315       2.500      -4.126    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     122.340     120.300      -2.040       0.500      -4.081    B|144:NE=CZ=NH1 (ARG)
     119.834     128.400       8.566       2.100       4.079    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
     102.427     111.400       8.973       2.200       4.078    B|204:CG1=CB=CG2 (ILE)
     121.955     111.000     -10.955       2.700      -4.057    B|122:N=CA=C (LYS)
     117.862     111.000      -6.862       1.700      -4.037    B|104:CB=CG=CD1 (LEU)
     110.533     120.200       9.667       2.400       4.028    B|10:CA=C=O (PRO)
     131.769     121.700     -10.069       2.500      -4.027    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     102.700     111.500       8.800       2.200       4.000    A|123:N=CA=CB (VAL)
     120.271     111.500      -8.771       2.200      -3.987    B|18:N=CA=CB (VAL)
     102.436     110.400       7.964       2.000       3.982    A|220:CB=CA=C (MET)
     131.590     121.700      -9.890       2.500      -3.956    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.299     103.200       5.901       1.500       3.934    B|187:CG=CD=N (PRO)
     100.378     111.000      10.622       2.700       3.934    B|93:N=CA=C (LEU)
     100.422     111.000      10.578       2.700       3.918    A|217:N=CA=C (GLU)
     118.207     110.400      -7.807       2.000      -3.903    B|9:CB=CA=C (ARG)
     121.938     113.400      -8.538       2.200      -3.881    A|234:CA=CB=CG (LYS)
     104.877     113.400       8.523       2.200       3.874    A|89:CA=CB=CG (GLU)
     125.636     117.200      -8.436       2.200      -3.835    B|218:CA(GLU)=B|218:C(GLU)=B|219:N(THR)
      91.715     106.500      14.785       3.900       3.791    A|38:CB=CG=CD (PRO)
     131.091     121.700      -9.391       2.500      -3.756    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     106.589     117.100      10.511       2.800       3.754    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     103.256     111.500       8.244       2.200       3.747    B|270:N=CA=CB (VAL)
     118.432     120.300       1.868       0.500       3.737    B|144:NE=CZ=NH2 (ARG)
     127.555     117.100     -10.455       2.800      -3.734    B|10:CA(PRO)=B|10:C(PRO)=B|11:N(PRO)
     114.050     121.100       7.050       1.900       3.711    B|86:O(ASP)=B|86:C(ASP)=B|87:N(PRO)
     130.968     121.700      -9.268       2.500      -3.707    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.939     121.700      -9.239       2.500      -3.696    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     130.868     121.700      -9.168       2.500      -3.667    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     130.747     121.700      -9.047       2.500      -3.619    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     103.442     111.400       7.958       2.200       3.617    A|204:CG1=CB=CG2 (ILE)
     130.716     121.700      -9.016       2.500      -3.606    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.458      90.000      87.542      20.000       4.377    A|81:CA=CB=CG=CD1 (PHE)
       6.180      90.000      83.820      20.000       4.191    B|81:CA=CB=CG=CD1 (PHE)
       7.753      90.000      82.247      20.000       4.112    B|53:CA=CB=CG=CD1 (TRP)
       8.341      90.000      81.659      20.000       4.083    A|53:CA=CB=CG=CD1 (TRP)
     120.173     180.000      59.827      15.000       3.988    B|94:CA=CB=CG=CD (GLU)
      -0.256     -60.000     -59.744      15.000      -3.983    B|230:CG=CD=CE=NZ (LYS)
      -0.574     -60.000     -59.426      15.000      -3.962    B|31:CA=CB=CG=CD2 (LEU)
    -118.996     -60.000      58.996      15.000       3.933    A|58:CA=CB=CG=CD2 (LEU)
     121.115     180.000      58.885      15.000       3.926    A|283:CG=CD=CE=NZ (LYS)
     118.669      60.000     -58.669      15.000      -3.911    B|154:N=CA=CB=CG2 (THR)
    -121.516    -180.000     -58.484      15.000      -3.899    A|184:N=CA=CB=CG (ARG)
     122.003     180.000      57.997      15.000       3.866    B|217:CA=CB=CG=CD (GLU)
     122.153     180.000      57.847      15.000       3.856    B|122:CG=CD=CE=NZ (LYS)
     122.497     180.000      57.503      15.000       3.834    B|260:CA=CB=CG=SD (MET)
     122.601     180.000      57.399      15.000       3.827    B|57:N=CA=CB=CG2 (ILE)
    -122.783    -180.000     -57.217      15.000      -3.814    A|181:N=CA=CB=CG (GLU)
      14.081      90.000      75.919      20.000       3.796    A|139:CA=CB=CG=CD1 (TYR)
      14.654      90.000      75.346      20.000       3.767    B|139:CA=CB=CG=CD1 (TYR)
     123.598     180.000      56.402      15.000       3.760    B|217:N=CA=CB=CG (GLU)
    -115.802     -60.000      55.802      15.000       3.720    B|31:N=CA=CB=CG (LEU)
    -124.380    -180.000     -55.620      15.000      -3.708    B|184:CB=CG=CD=NE (ARG)
    -125.128    -180.000     -54.872      15.000      -3.658    A|234:CA=CB=CG=CD (LYS)
    -162.699     -90.000      72.699      20.000       3.635    A|186:CA=CB=CG=ND1 (HIS)
    -114.344     -60.000      54.344      15.000       3.623    B|209:N=CA=CB=CG (GLU)
     125.709     180.000      54.291      15.000       3.619    B|234:CG=CD=CE=NZ (LYS)
    -126.035    -180.000     -53.965      15.000      -3.598    A|106:CA=CB=CG=CD (LYS)
    -113.753     -60.000      53.753      15.000       3.584    B|260:CB=CG=SD=CE (MET)
    -126.895    -180.000     -53.105      15.000      -3.540    A|182:CA=CB=CG=CD2 (LEU)
     127.205     180.000      52.795      15.000       3.520    A|223:CB=CG=SD=CE (MET)
     127.293     180.000      52.707      15.000       3.514    B|147:CA=CB=CG=CD (LYS)
     127.870     180.000      52.130      15.000       3.475    B|111:CA=CB=CG=CD2 (LEU)
    -127.885    -180.000     -52.115      15.000      -3.474    A|12:N=CA=CB=CG (LEU)
    -127.953    -180.000     -52.047      15.000      -3.470    B|58:CA=CB=CG=CD2 (LEU)
    -111.859     -60.000      51.859      15.000       3.457    A|209:N=CA=CB=CG (GLU)
     128.235     180.000      51.765      15.000       3.451    A|111:CA=CB=CG=CD2 (LEU)
    -128.509    -180.000     -51.491      15.000      -3.433    A|184:CB=CG=CD=NE (ARG)
     111.104      60.000     -51.104      15.000      -3.407    B|89:N=CA=CB=CG (GLU)
     128.948     180.000      51.052      15.000       3.403    A|204:N=CA=CB=CG2 (ILE)
    -129.223    -180.000     -50.777      15.000      -3.385    A|287:N=CA=CB=SG (CYS)
    -129.559    -180.000     -50.441      15.000      -3.363    A|289:N=CA=CB=CG (LEU)
     129.615     180.000      50.385      15.000       3.359    A|94:CA=CB=CG=CD (GLU)
    -129.944    -180.000     -50.056      15.000      -3.337    B|182:CA=CB=CG=CD2 (LEU)
    -129.973    -180.000     -50.027      15.000      -3.335    B|287:N=CA=CB=SG (CYS)
    -109.739     -60.000      49.739      15.000       3.316    B|13:CA=CB=CG=CD (GLU)
     109.474      60.000     -49.474      15.000      -3.298    B|209:CA=CB=CG=CD (GLU)
    -130.886    -180.000     -49.114      15.000      -3.274    B|289:N=CA=CB=CG (LEU)
    -130.891    -180.000     -49.109      15.000      -3.274    A|275:CA=CB=CG=CD (ARG)
     109.091      60.000     -49.091      15.000      -3.273    A|209:CA=CB=CG=CD (GLU)
    -108.951     -60.000      48.951      15.000       3.263    A|206:CB=CG=CD=CE (LYS)
    -131.157    -180.000     -48.843      15.000      -3.256    A|60:N=CA=CB=CG (MET)
    -108.539     -60.000      48.539      15.000       3.236    B|206:CB=CG=CD=CE (LYS)
    -131.489    -180.000     -48.511      15.000      -3.234    B|242:N=CA=CB=CG2 (THR)
    -131.680    -180.000     -48.320      15.000      -3.221    B|60:N=CA=CB=CG (MET)
    -108.214     -60.000      48.214      15.000       3.214    B|41:CA=CB=CG=CD2 (LEU)
    -107.966     -60.000      47.966      15.000       3.198    A|41:CA=CB=CG=CD2 (LEU)
     132.331     180.000      47.669      15.000       3.178    B|289:CA=CB=CG=CD2 (LEU)
    -107.586     -60.000      47.586      15.000       3.172    B|178:N=CA=CB=CG (GLU)
    -107.349     -60.000      47.349      15.000       3.157    B|186:N=CA=CB=CG (HIS)
     107.311      60.000     -47.311      15.000      -3.154    A|147:CA=CB=CG=CD (LYS)
    -107.281     -60.000      47.281      15.000       3.152    B|9:N=CA=CB=CG (ARG)
    -107.209     -60.000      47.209      15.000       3.147    B|181:CA=CB=CG=CD (GLU)
    -132.998    -180.000     -47.002      15.000      -3.133    B|260:N=CA=CB=CG (MET)
     133.240     180.000      46.760      15.000       3.117    A|89:CA=CB=CG=CD (GLU)
     133.540     180.000      46.460      15.000       3.097    A|289:CA=CB=CG=CD2 (LEU)
    -105.829     -60.000      45.829      15.000       3.055    A|93:CA=CB=CG=CD2 (LEU)
    -134.491    -180.000     -45.509      15.000      -3.034    B|275:CA=CB=CG=CD (ARG)
     134.643     180.000      45.357      15.000       3.024    A|266:N=CA=CB=CG2 (THR)
    -105.175     -60.000      45.175      15.000       3.012    B|12:N=CA=CB=CG (LEU)
    -134.870    -180.000     -45.130      15.000      -3.009    A|151:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.429       0.020      21.473    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.186       0.020       9.297    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.174       0.020       8.719    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.164       0.020       8.188    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.155       0.020       7.747    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.130       0.020       6.477    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.099       0.020       4.973    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.097       0.020       4.864    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.091       0.020       4.570    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.090       0.020       4.516    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.087       0.020       4.359    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.079       0.020       3.974    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.079       0.020       3.966    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.077       0.020       3.850    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.076       0.020       3.798    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.075       0.020       3.773    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.071       0.020       3.562    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.069       0.020       3.472    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.067       0.020       3.332    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.066       0.020       3.320    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.065       0.020       3.268    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.130    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
       0.061       0.020       3.049    A|88:C=A|88:CA=A|88:O=A|89:N=A|89:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.528       3.670       3.142       0.200      15.712    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.967       3.670       2.703       0.200      13.513    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.888       3.520       2.632       0.200      13.162    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.976       3.520       2.544       0.200      12.718    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.391       3.840       2.449       0.200      12.247    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.177       3.440       2.263       0.200      11.315    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.416       3.670       2.254       0.200      11.272    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.702       3.840       2.138       0.200      10.688    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.348       3.440       2.092       0.200      10.461    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.772       2.820       2.048       0.200      10.241    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.484       3.520       2.036       0.200      10.182    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.438       3.440       2.002       0.200      10.012    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.739       3.670       1.931       0.200       9.653    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.795       3.670       1.875       0.200       9.377    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.632       3.440       1.808       0.200       9.041    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.648       3.440       1.792       0.200       8.962    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.719       3.440       1.721       0.200       8.604    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.769       3.470       1.701       0.200       8.506    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.858       3.520       1.662       0.200       8.311    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.970       3.550       1.580       0.200       7.899    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.097       3.670       1.573       0.200       7.865    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.867       3.440       1.573       0.200       7.864    B|13:OE2(GLU)=B|22:CE(LYS)
       2.004       3.570       1.566       0.200       7.830    B|18:CA(VAL)=B|19:CD(PRO)
       1.794       3.350       1.556       0.200       7.780    B|13:CD(GLU)=B|22:NZ(LYS)
       2.388       3.840       1.452       0.200       7.261    B|89:CG(GLU)=B|90:CD(PRO)
       2.399       3.840       1.441       0.200       7.205    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.269       3.700       1.431       0.200       7.153    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.017       3.440       1.423       0.200       7.115    A|13:OE1(GLU)=A|22:CE(LYS)
       2.135       3.540       1.405       0.200       7.025    A|204:CG2(ILE)=A|205:N(GLN)
       2.163       3.550       1.387       0.200       6.935    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.700       3.040       1.340       0.200       6.702    B|203:O(GLU)=B|204:O(ILE)
       1.932       3.270       1.338       0.200       6.689    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.524       3.860       1.336       0.200       6.681    A|215:CD2(LEU)=A|220:CG(MET)
       2.386       3.700       1.314       0.200       6.569    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.727       3.040       1.313       0.200       6.565    A|86:O(ASP)=A|87:O(PRO)
       2.135       3.440       1.305       0.200       6.525    A|214:O(SER)=A|216:CD(PRO)
       2.246       3.540       1.294       0.200       6.471    B|204:CG2(ILE)=B|205:N(GLN)
       2.146       3.440       1.294       0.200       6.470    A|13:OE1(GLU)=A|22:CD(LYS)
       1.830       3.120       1.290       0.200       6.451    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.253       3.520       1.267       0.200       6.336    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       2.623       3.870       1.247       0.200       6.235    B|18:CA(VAL)=B|19:CG(PRO)
       1.812       3.040       1.228       0.200       6.138    A|203:O(GLU)=A|204:O(ILE)
       1.818       3.040       1.222       0.200       6.109    B|219:O(THR)=B|222:O(PHE)
       2.146       3.350       1.204       0.200       6.022    A|13:CD(GLU)=A|22:NZ(LYS)
       2.633       3.820       1.187       0.200       5.934    A|215:CD2(LEU)=A|220:SD(MET)
       2.699       3.880       1.181       0.200       5.907    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.660       3.840       1.180       0.200       5.898    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.185       3.350       1.165       0.200       5.827    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.275       3.440       1.165       0.200       5.823    B|7:O(THR)=B|11:CD(PRO)
       1.884       3.040       1.156       0.200       5.782    A|241:O(THR)=A|242:O(THR)
       1.889       3.040       1.151       0.200       5.753    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.215       3.350       1.135       0.200       5.674    A|279:CG(ASP)=A|283:NZ(LYS)
       2.394       3.520       1.126       0.200       5.631    A|187:CD(PRO)=A|188:N(VAL)
       2.396       3.520       1.124       0.200       5.621    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.403       3.520       1.117       0.200       5.587    A|217:CG(GLU)=A|218:N(GLU)
       1.946       3.040       1.094       0.200       5.472    A|116:OE1(GLN)=A|120:OD1(ASP)
       2.751       3.840       1.089       0.200       5.445    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.657       2.740       1.083       0.200       5.416    B|14:OH(TYR)=B|166:OE2(GLU)
       2.758       3.840       1.082       0.200       5.410    B|13:CG(GLU)=B|22:CE(LYS)
       1.965       3.040       1.075       0.200       5.373    B|92:O(GLY)=B|93:O(LEU)
       2.766       3.840       1.074       0.200       5.372    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.497       3.570       1.073       0.200       5.363    B|89:CA(GLU)=B|90:CD(PRO)
       1.968       3.040       1.072       0.200       5.361    B|216:O(PRO)=B|218:O(GLU)
       2.604       3.670       1.066       0.200       5.331    B|13:CD(GLU)=B|22:CE(LYS)
       1.675       2.740       1.065       0.200       5.324    A|14:OH(TYR)=A|166:OE2(GLU)
       2.167       3.200       1.033       0.200       5.166    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       2.807       3.840       1.033       0.200       5.163    A|10:CD(PRO)=A|11:CD(PRO)
       2.347       3.370       1.023       0.200       5.113    A|187:C=CD (PRO)
       2.177       3.190       1.013       0.200       5.065    B|186:O(HIS)=B|187:CD(PRO)
       2.848       3.860       1.012       0.200       5.061    B|18:CG1(VAL)=B|19:CG(PRO)
       2.436       3.440       1.004       0.200       5.020    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.367       3.350       0.983       0.200       4.915    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.478       3.460       0.982       0.200       4.911    A|57:O=CG2 (ILE)
       2.545       3.520       0.975       0.200       4.876    A|9:N(ARG)=A|10:CD(PRO)
       2.887       3.860       0.973       0.200       4.863    A|187:CD(PRO)=A|188:CG2(VAL)
       1.948       2.920       0.972       0.200       4.858    A|186:N=O (HIS)
       2.869       3.840       0.971       0.200       4.857    B|89:CB(GLU)=B|90:CD(PRO)
       1.855       2.820       0.965       0.200       4.823    A|13:OE2(GLU)=A|22:NZ(LYS)
       2.558       3.520       0.962       0.200       4.812    B|184:CG=NH1 (ARG)
       2.709       3.670       0.961       0.200       4.807    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.312       3.270       0.958       0.200       4.792    B|203:C(GLU)=B|204:O(ILE)
       2.885       3.840       0.955       0.200       4.774    B|13:CG(GLU)=B|22:CD(LYS)
       2.567       3.520       0.953       0.200       4.764    B|18:N(VAL)=B|19:CD(PRO)
       1.873       2.820       0.947       0.200       4.733    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.918       3.860       0.942       0.200       4.712    A|201:CG(LYS)=A|220:CE(MET)
       2.500       3.440       0.940       0.200       4.701    B|207:O(ILE)=B|210:CB(PHE)
       2.583       3.520       0.937       0.200       4.685    B|13:CG(GLU)=B|22:NZ(LYS)
       2.506       3.440       0.934       0.200       4.668    B|222:O(PHE)=B|223:CB(MET)
       2.940       3.870       0.930       0.200       4.651    B|7:CB(THR)=B|10:CG(PRO)
       1.891       2.820       0.929       0.200       4.647    A|87:O(PRO)=A|89:N(GLU)
       2.446       3.370       0.924       0.200       4.622    B|187:C=CD (PRO)
       2.123       3.040       0.917       0.200       4.586    A|242:O(THR)=A|243:O(VAL)
       2.354       3.270       0.916       0.200       4.580    A|85:O(ASN)=A|86:CG(ASP)
       2.126       3.040       0.914       0.200       4.570    B|182:O(LEU)=B|185:O(THR)
       2.356       3.270       0.914       0.200       4.569    A|185:C(THR)=A|186:O(HIS)
       2.143       3.040       0.897       0.200       4.487    B|29:O(GLY)=B|30:O(PRO)
       2.381       3.270       0.889       0.200       4.446    A|203:C(GLU)=A|204:O(ILE)
       2.554       3.440       0.886       0.200       4.428    A|185:O(THR)=A|187:CG(PRO)
       2.422       3.300       0.878       0.200       4.388    A|242:CB(THR)=A|243:N(VAL)
       2.394       3.270       0.876       0.200       4.380    A|241:C(THR)=A|242:O(THR)
 

  Have      0 atom centres with inverted chirality and 
            8 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   -15.439   -25.000    -9.561     3.000    -3.187  (half harmonic - active)
                                             B|86:CA     ASP     1.00    54.91
                                              B|86:N     ASP     1.00    53.72
                                             B|86:CB     ASP     1.00    57.91
                                              B|86:C     ASP     1.00    63.84
  
 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)
             5.46                B|178:O (GLU)        
             5.27                B|272:O (GLN)        
             5.22                B|178:CB (GLU)       
             5.20                A|272:O (GLN)        
             5.10                A|99:OG1 (THR)       
             4.98                B|99:OG1 (THR)       
             4.42                A|183:OG (SER)       
             4.36                B|207:C (ILE)        
             4.27                B|207:CG1 (ILE)      
             4.21                A|183:CB (SER)       
             3.98                B|156:N (ASP)        
             3.95                A|156:N (ASP)        
             3.63                B|92:CA (GLY)        
             3.58                A|92:CA (GLY)        
             3.47                B|18:O (VAL)         
             3.46                B|283:CE (LYS)       
             3.45                B|207:N (ILE)        
             3.42                A|183:CA (SER)       
             3.38                A|283:CE (LYS)       
             3.32                B|207:CD1 (ILE)      
             3.30                B|252:CD1 (ILE)      
             3.26                A|151:OE1 (GLU)      
             3.22                B|92:O (GLY)         
             3.21                A|92:O (GLY)         
             3.19                B|151:OE1 (GLU)      
             3.19                A|252:CD1 (ILE)      
             3.17                A|18:O (VAL)         
             3.14                B|207:CB (ILE)       
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            98.85                B|35:CG (GLN)        
            98.85                A|35:CG (GLN)        
            94.84                B|154:CG2 (THR)      
            94.84                A|154:CG2 (THR)      
            93.68                B|23:OH (TYR)        
            93.68                A|23:OH (TYR)        
            93.39                A|154:OG1 (THR)      
            93.39                B|154:OG1 (THR)      
            91.18                B|177:NE2 (GLN)      
            91.18                A|177:NE2 (GLN)      
            90.55                B|26:OE2 (GLU)       
            90.55                A|26:OE2 (GLU)       
            90.13                B|177:OE1 (GLN)      
            90.13                A|177:OE1 (GLN)      
            88.51                B|104:CD2 (LEU)      
            88.51                A|104:CD2 (LEU)      
            88.07                B|35:OE1 (GLN)       
            88.07                A|35:OE1 (GLN)       
            87.05                B|234:CG (LYS)       
            87.05                A|234:CG (LYS)       
            86.97                A|260:CG (MET)       
            86.97                B|260:CG (MET)       
            85.86                A|104:CD1 (LEU)      
            85.86                B|104:CD1 (LEU)      
            85.74                A|22:CG (LYS)        
            85.74                B|22:CG (LYS)        
            85.41                A|283:NZ (LYS)       
            85.41                B|283:NZ (LYS)       
            84.03                B|181:OE1 (GLU)      
            84.03                A|181:OE1 (GLU)      
            83.05                A|234:CD (LYS)       
            83.05                B|234:CD (LYS)       
            82.65                B|63:OE1 (GLN)       
            82.65                A|63:OE1 (GLN)       
            82.02                B|260:CE (MET)       
            82.02                A|260:CE (MET)       
            80.84                A|181:CD (GLU)       
            80.84                B|181:CD (GLU)       
            80.41                B|22:CE (LYS)        
            80.41                A|22:CE (LYS)        
            79.65                A|7:O (THR)          
            77.08                B|26:OE1 (GLU)       
            77.08                A|26:OE1 (GLU)       
            76.27                B|207:O (ILE)        
            74.48                A|35:NE2 (GLN)       
            74.48                B|35:NE2 (GLN)       
            73.73                A|234:NZ (LYS)       
            73.73                B|234:NZ (LYS)       
            67.42                B|178:OE2 (GLU)      
            67.08                B|63:NE2 (GLN)       
            67.08                A|63:NE2 (GLN)       
            66.67                B|178:OE1 (GLU)      
            65.10                A|234:CE (LYS)       
            65.10                B|234:CE (LYS)       
            64.04                B|178:CD (GLU)       
            63.89                A|183:O (SER)        
            61.75                B|156:OD1 (ASP)      
            61.75                A|156:OD1 (ASP)      
            60.26                A|7:C (THR)          
            60.12                B|22:CD (LYS)        
            60.12                A|22:CD (LYS)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.682
       120.5     A|90:CG(PRO)        
        98.3     A|89:CD(GLU)        
        96.0     B|90:CD(PRO)        
        93.3     A|38:CB(PRO)        
        86.2     B|9:NH2(ARG)        
        82.0     A|89:OE2(GLU)       
        77.7     B|90:N(PRO)         
        72.0     A|90:CB(PRO)        
        68.5     B|89:C(GLU)         
        67.5     A|89:CG(GLU)        
        63.7     A|90:CD(PRO)        
        55.7     B|9:CZ(ARG)         
        50.0     A|87:CG(PRO)        
        48.5     B|187:N(PRO)        
        48.0     A|38:CG(PRO)        
        47.1     B|186:C(HIS)        
        41.9     B|89:CA(GLU)        
        41.5     B|187:CD(PRO)       
        40.2     B|19:CD(PRO)        
        39.7     A|89:OE1(GLU)       
        38.9     B|90:CA(PRO)        
        37.5     B|89:O(GLU)         
        34.8     B|9:NH1(ARG)        
        34.0     A|90:CA(PRO)        
        33.8     B|22:NZ(LYS)        
        32.8     B|215:C(LEU)        
        31.7     A|38:CA(PRO)        
        31.6     B|13:OE2(GLU)       
        29.7     B|18:CA(VAL)        
        28.9     B|215:O(LEU)        
        27.7     A|86:CG(ASP)        
        26.9     B|187:CA(PRO)       
        26.3     B|215:CA(LEU)       
        26.1     A|187:CD(PRO)       
        25.1     A|90:N(PRO)         
        22.7     B|22:CE(LYS)        
        22.5     A|87:O(PRO)         
        22.2     B|186:CA(HIS)       
        20.7     A|10:CD(PRO)        
        20.6     A|13:OE1(GLU)       
        20.6     A|86:OD1(ASP)       
        20.0     B|216:N(PRO)        
        20.0     B|186:O(HIS)        
        20.0     B|19:CG(PRO)        
        19.5     A|186:O(HIS)        
        19.5     A|86:O(ASP)         
        19.0     A|86:C(ASP)         
        18.5     A|38:CD(PRO)        
        18.4     B|19:N(PRO)         
        18.3     A|89:CB(GLU)        
        18.2     B|18:C(VAL)         
        17.9     B|13:CD(GLU)        
        17.5     A|87:CD(PRO)        
        17.2     A|187:CA(PRO)       
        17.1     A|204:O(ILE)        
        17.1     B|218:O(GLU)        
        17.0     A|215:CD2(LEU)      
        16.9     B|222:O(PHE)        
        16.9     B|204:O(ILE)        
        16.8     A|187:CG(PRO)       
        16.7     A|90:C(PRO)         
        16.2     A|205:N(GLN)        
        15.8     A|86:CA(ASP)        
        15.7     A|186:C(HIS)        
        15.6     A|216:CD(PRO)       
        15.6     A|186:CA(HIS)       
        15.4     A|87:N(PRO)         
        15.2     A|187:CB(PRO)       
        15.1     A|204:CG2(ILE)      
        15.0     A|242:O(THR)        
        14.7     A|217:O(GLU)        
        14.7     A|186:N(HIS)        
        14.6     B|93:O(LEU)         
        14.5     B|205:N(GLN)        
        14.5     A|11:CD(PRO)        
        14.4     A|187:N(PRO)        
        14.3     B|13:CG(GLU)        
        14.0     B|86:C(ASP)         
        13.9     B|9:NE(ARG)         
        13.9     B|19:CA(PRO)        
        13.8     A|283:NZ(LYS)       
        13.8     B|89:CG(GLU)        
        13.3     A|22:NZ(LYS)        
        13.3     B|185:C(THR)        
        13.0     A|204:C(ILE)        
        12.8     A|13:CD(GLU)        
        12.6     B|204:C(ILE)        
        12.3     A|216:C(PRO)        
        12.3     A|185:C(THR)        
        12.2     A|86:CB(ASP)        
        12.2     B|203:O(GLU)        
        12.0     A|220:CG(MET)       
        12.0     A|87:CB(PRO)        
        11.8     A|22:CE(LYS)        
        11.6     B|9:CA(ARG)         
        11.5     A|87:CA(PRO)        
        11.5     B|187:C(PRO)        
        11.4     B|22:CD(LYS)        
        11.3     B|11:CD(PRO)        
        11.3     A|187:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
