 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0168       0.855      6894.33       1.461
     ANGL bond angles (degs)        6406       2.000        1.97       1.230     19383.10       3.026
     TORS split-harmonic tors       1049       0.000       24.01       1.534         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       24.01                  3366.02       3.209
     TRIG.onal planes (angs)         110       2.000      0.0126       0.629        86.94       0.790
     PLAN general plane (angs)       666       5.000      0.0323       1.614      8678.13      13.030
     BCORrelations (angs*2)         4718      20.000       1.728       0.295      8199.43       1.738
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5386       4.000                             63460.44
     CHIRAL (gelly semiharmon)       584       5.000                               121.68
     SIM similarity restraint for NCS and/or TARGET                               9912.77
     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                           7.80 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:        16 bond lengths. Worst is    12.9 sigs     1.29 Angs B|90:CD=N (PRO)
 WARNING:        46 bond angles.  Worst is    24.3 sigs    77.40 degs B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
 WARNING:         8 planes.       Worst is    21.9 sigs     0.44 Angs B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
 WARNING:        77 idealD contacts. Worst    15.4 sigs     0.59 Angs A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0168         1.969  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.293       1.474       0.181       0.014      12.903    B|90:CD=N (PRO)
       1.926       1.506      -0.420       0.039     -10.776    A|90:CB=CG (PRO)
       1.888       1.506      -0.382       0.039      -9.796    A|187:CB=CG (PRO)
       1.322       1.525       0.203       0.026       7.814    A|86:CA=C (ASP)
       1.485       1.338      -0.147       0.019      -7.712    B|186:C(HIS)=B|187:N(PRO)
       1.368       1.474       0.106       0.014       7.575    B|187:CD=N (PRO)
       1.867       1.495      -0.372       0.050      -7.445    A|38:CB=CG (PRO)
       1.364       1.229      -0.135       0.019      -7.116    B|186:C=O (HIS)
       1.493       1.336      -0.157       0.023      -6.839    A|185:C(THR)=A|186:N(HIS)
       1.335       1.512       0.177       0.027       6.552    B|19:CG=CD (PRO)
       1.199       1.495       0.296       0.050       5.925    B|90:CB=CG (PRO)
       1.393       1.474       0.081       0.014       5.796    A|87:CD=N (PRO)
       1.631       1.524      -0.107       0.020      -5.374    A|187:CA=C (PRO)
       1.629       1.524      -0.105       0.020      -5.257    B|187:CA=C (PRO)
       1.328       1.229      -0.099       0.019      -5.214    A|86:C=O (ASP)
       1.556       1.468      -0.088       0.017      -5.194    B|187:N=CA (PRO)
       1.654       1.525      -0.129       0.026      -4.948    B|9:CA=C (ARG)
       1.429       1.338      -0.091       0.019      -4.773    B|9:C(ARG)=B|10:N(PRO)
       1.427       1.338      -0.089       0.019      -4.682    A|10:C(PRO)=A|11:N(PRO)
       1.547       1.468      -0.079       0.017      -4.645    A|90:N=CA (PRO)
       1.613       1.531      -0.082       0.020      -4.118    B|187:CA=CB (PRO)
       1.415       1.338      -0.077       0.019      -4.058    A|215:C(LEU)=A|216:N(PRO)
       1.635       1.502      -0.133       0.033      -4.015    A|87:CG=CD (PRO)
       1.414       1.338      -0.076       0.019      -4.007    A|18:C(VAL)=A|19:N(PRO)
       1.632       1.502      -0.130       0.033      -3.934    B|90:CG=CD (PRO)
       1.395       1.460       0.065       0.017       3.838    B|9:CD=NE (ARG)
       1.410       1.338      -0.072       0.019      -3.810    B|10:C(PRO)=B|11:N(PRO)
       1.423       1.336      -0.087       0.023      -3.782    B|8:C(SER)=B|9:N(ARG)
       1.429       1.525       0.096       0.026       3.709    B|215:CA=C (LEU)
       1.623       1.502      -0.121       0.033      -3.660    B|187:CG=CD (PRO)
       1.433       1.525       0.092       0.026       3.554    A|203:CA=C (GLU)
       1.424       1.474       0.050       0.014       3.549    A|187:CD=N (PRO)
       1.405       1.338      -0.067       0.019      -3.518    B|29:C(GLY)=B|30:N(PRO)
       1.405       1.338      -0.067       0.019      -3.517    B|89:C(GLU)=B|90:N(PRO)
       1.425       1.474       0.049       0.014       3.506    B|19:CD=N (PRO)
       1.295       1.229      -0.066       0.019      -3.456    A|215:C=O (LEU)
       1.567       1.515      -0.052       0.015      -3.443    A|89:CG=CD (GLU)
       1.413       1.336      -0.077       0.023      -3.359    B|214:C(SER)=B|215:N(LEU)
       1.166       1.229       0.063       0.019       3.317    B|215:C=O (LEU)
       1.439       1.525       0.086       0.026       3.311    B|203:CA=C (GLU)
       1.397       1.338      -0.059       0.019      -3.092    A|9:C(ARG)=A|10:N(PRO)
       1.342       1.495       0.153       0.050       3.059    A|10:CB=CG (PRO)
       1.411       1.509       0.098       0.032       3.052    A|220:CB=CG (MET)
       1.266       1.336       0.070       0.023       3.047    A|155:C(TRP)=A|156:N(ASP)
       1.396       1.338      -0.058       0.019      -3.038    B|86:C(ASP)=B|87:N(PRO)
       1.608       1.529      -0.079       0.026      -3.029    B|154:CA=CB (THR)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      77.397     128.400      51.003       2.100      24.287    B|89:C(GLU)=B|90:N(PRO)=B|90:CD(PRO)
      88.006     128.400      40.394       2.100      19.235    B|186:C(HIS)=B|187:N(PRO)=B|187:CD(PRO)
      82.504     103.200      20.696       1.500      13.797    A|87:CG=CD=N (PRO)
      94.818     120.100      25.282       2.100      12.039    B|215:CA=C=O (LEU)
      96.340     111.700      15.360       1.400      10.971    B|187:CA=N=CD (PRO)
     100.779     121.100      20.321       1.900      10.695    B|215:O(LEU)=B|215:C(LEU)=B|216:N(PRO)
     135.267     119.300     -15.967       1.500     -10.645    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     145.686     117.100     -28.586       2.800     -10.209    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.971     111.500      12.529       1.400       8.949    B|19:CA=N=CD (PRO)
     143.752     121.700     -22.052       2.500      -8.821    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.952     120.600      18.648       2.200       8.476    B|18:C(VAL)=B|19:N(PRO)=B|19:CD(PRO)
     103.214     120.100      16.886       2.100       8.041    B|186:CA=C=O (HIS)
     141.768     121.700     -20.068       2.500      -8.027    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      91.750     112.100      20.350       2.600       7.827    B|187:N=CA=C (PRO)
     103.819     120.100      16.281       2.100       7.753    A|186:CA=C=O (HIS)
      90.492     111.000      20.508       2.700       7.596    B|185:N=CA=C (THR)
      92.452     112.100      19.648       2.600       7.557    A|216:N=CA=C (PRO)
      90.837     111.000      20.163       2.700       7.468    B|218:N=CA=C (GLU)
      88.607     105.400      16.793       2.300       7.301    B|19:CB=CG=CD (PRO)
     144.130     127.000     -17.130       2.400      -7.137    B|18:C(VAL)=B|19:N(PRO)=B|19:CA(PRO)
      93.126     111.000      17.874       2.700       6.620    A|186:N=CA=C (HIS)
     102.647     111.500       8.853       1.400       6.323    A|187:CA=N=CD (PRO)
      97.632     111.700      14.068       2.300       6.117    A|283:CD=CE=NZ (LYS)
      94.987     111.000      16.013       2.700       5.931    B|222:N=CA=C (PHE)
      95.104     111.000      15.896       2.700       5.887    A|242:N=CA=C (THR)
     116.127     128.400      12.273       2.100       5.844    B|215:C(LEU)=B|216:N(PRO)=B|216:CD(PRO)
     128.041     119.300      -8.741       1.500      -5.827    B|89:C(GLU)=B|90:N(PRO)=B|90:CA(PRO)
      97.557     112.100      14.543       2.600       5.594    A|90:N=CA=C (PRO)
      95.989     111.000      15.011       2.700       5.560    B|204:N=CA=C (ILE)
      96.077     111.000      14.923       2.700       5.527    A|204:N=CA=C (ILE)
     104.028     111.700       7.672       1.400       5.480    B|90:CA=N=CD (PRO)
      96.249     111.000      14.751       2.700       5.463    B|155:N=CA=C (TRP)
     135.279     121.700     -13.579       2.500      -5.432    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     110.894     121.100      10.206       1.900       5.372    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
      98.183     112.100      13.917       2.600       5.353    A|187:N=CA=C (PRO)
     134.839     121.700     -13.139       2.500      -5.256    A|121:C(GLN)=A|122:N(LYS)=A|122:CA(LYS)
     134.687     121.700     -12.987       2.500      -5.195    B|184:C(ARG)=B|185:N(THR)=B|185:CA(THR)
     123.639     111.700     -11.939       2.300      -5.191    B|22:CD=CE=NZ (LYS)
     131.628     117.100     -14.528       2.800      -5.189    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     128.185     114.200     -13.985       2.700      -5.180    A|89:CB=CG=CD (GLU)
     102.622     117.100      14.478       2.800       5.171    B|18:CA(VAL)=B|18:C(VAL)=B|19:N(PRO)
     104.478     111.700       7.222       1.400       5.159    A|87:CA=N=CD (PRO)
     124.849     111.000     -13.849       2.700      -5.129    B|86:N=CA=C (ASP)
     100.208     110.400      10.192       2.000       5.096    B|208:N=CA=CB (LEU)
     134.339     121.700     -12.639       2.500      -5.056    B|207:C(ILE)=B|208:N(LEU)=B|208:CA(LEU)
     101.553     110.600       9.047       1.800       5.026    B|94:N=CA=CB (GLU)
     133.698     121.700     -11.998       2.500      -4.799    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     133.653     121.700     -11.953       2.500      -4.781    B|217:C(GLU)=B|218:N(GLU)=B|218:CA(GLU)
     125.631     116.200      -9.431       2.000      -4.716    A|87:CA(PRO)=A|87:C(PRO)=A|88:N(GLY)
     133.483     121.700     -11.783       2.500      -4.713    A|185:C(THR)=A|186:N(HIS)=A|186:CA(HIS)
     133.445     121.700     -11.745       2.500      -4.698    B|120:C(ASP)=B|121:N(GLN)=B|121:CA(GLN)
      94.677     105.400      10.723       2.300       4.662    A|187:CB=CG=CD (PRO)
     103.209     113.400      10.191       2.200       4.632    A|86:CA=CB=CG (ASP)
     133.275     121.700     -11.575       2.500      -4.630    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     104.299     117.100      12.801       2.800       4.572    A|215:CA(LEU)=A|215:C(LEU)=A|216:N(PRO)
     102.379     110.600       8.221       1.800       4.567    B|205:N=CA=CB (GLN)
     126.110     119.300      -6.810       1.500      -4.540    B|86:C(ASP)=B|87:N(PRO)=B|87:CA(PRO)
     133.036     121.700     -11.336       2.500      -4.534    B|216:C(PRO)=B|217:N(GLU)=B|217:CA(GLU)
     102.579     110.600       8.021       1.800       4.456    B|121:N=CA=CB (GLN)
     102.652     110.600       7.948       1.800       4.416    A|218:N=CA=CB (GLU)
     115.759     122.700       6.941       1.600       4.338    A|187:O(PRO)=A|187:C(PRO)=A|188:N(VAL)
     132.445     121.700     -10.745       2.500      -4.298    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     102.905     110.600       7.695       1.800       4.275    A|205:N=CA=CB (GLN)
     125.532     114.200     -11.332       2.700      -4.197    B|89:CB=CG=CD (GLU)
     111.311     120.100       8.789       2.100       4.185    B|86:CA=C=O (ASP)
     102.947     114.200      11.253       2.700       4.168    A|13:CB=CG=CD (GLU)
     102.244     111.400       9.156       2.200       4.162    B|204:CG1=CB=CG2 (ILE)
      99.920     111.000      11.080       2.700       4.104    A|217:N=CA=C (GLU)
     131.859     121.700     -10.159       2.500      -4.064    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     131.831     121.700     -10.131       2.500      -4.053    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
      98.164     102.600       4.436       1.100       4.033    B|19:N=CA=CB (PRO)
      90.875     106.500      15.625       3.900       4.006    A|38:CB=CG=CD (PRO)
     118.404     110.400      -8.004       2.000      -4.002    B|89:CB=CA=C (GLU)
     106.101     111.700       5.599       1.400       3.999    B|11:CA=N=CD (PRO)
     131.687     121.700      -9.987       2.500      -3.995    B|116:C(GLN)=B|117:N(THR)=B|117:CA(THR)
     136.508     127.000      -9.508       2.400      -3.962    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     117.695     111.000      -6.695       1.700      -3.938    B|104:CB=CG=CD1 (LEU)
     106.206     111.700       5.494       1.400       3.924    A|11:CA=N=CD (PRO)
     125.178     119.300      -5.878       1.500      -3.919    B|215:C(LEU)=B|216:N(PRO)=B|216:CA(PRO)
     131.485     121.700      -9.785       2.500      -3.914    B|146:C(GLU)=B|147:N(LYS)=B|147:CA(LYS)
     102.580     110.400       7.820       2.000       3.910    A|220:CB=CA=C (MET)
     100.469     111.000      10.531       2.700       3.900    B|93:N=CA=C (LEU)
     103.594     110.600       7.006       1.800       3.892    A|186:N=CA=CB (HIS)
     121.949     113.400      -8.549       2.200      -3.886    A|234:CA=CB=CG (LYS)
     103.039     111.500       8.461       2.200       3.846    A|123:N=CA=CB (VAL)
     131.299     121.700      -9.599       2.500      -3.840    A|187:C(PRO)=A|188:N(VAL)=A|188:CA(VAL)
     131.269     121.700      -9.569       2.500      -3.828    A|30:C(PRO)=A|31:N(LEU)=A|31:CA(LEU)
     122.196     120.300      -1.896       0.500      -3.791    B|9:NE=CZ=NH2 (ARG)
     117.919     110.400      -7.519       2.000      -3.759    B|9:CB=CA=C (ARG)
     106.578     117.100      10.522       2.800       3.758    A|100:CA(PRO)=A|100:C(PRO)=A|101:N(PRO)
     131.073     121.700      -9.373       2.500      -3.749    B|242:C(THR)=B|243:N(VAL)=B|243:CA(VAL)
     127.967     120.100      -7.867       2.100      -3.746    A|215:CA=C=O (LEU)
     127.576     117.100     -10.476       2.800      -3.741    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     128.205     121.100      -7.105       1.900      -3.739    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     103.178     111.400       8.222       2.200       3.737    A|204:CG1=CB=CG2 (ILE)
     106.468     111.700       5.232       1.400       3.737    B|10:CA=N=CD (PRO)
     121.028     111.000     -10.028       2.700      -3.714    B|122:N=CA=C (LYS)
     103.329     111.500       8.171       2.200       3.714    B|270:N=CA=CB (VAL)
     111.298     120.200       8.902       2.400       3.709    B|10:CA=C=O (PRO)
     130.940     121.700      -9.240       2.500      -3.696    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.443      90.000      87.557      20.000       4.378    A|81:CA=CB=CG=CD1 (PHE)
       6.261      90.000      83.739      20.000       4.187    B|81:CA=CB=CG=CD1 (PHE)
       7.423      90.000      82.577      20.000       4.129    B|53:CA=CB=CG=CD1 (TRP)
       7.929      90.000      82.071      20.000       4.104    A|53:CA=CB=CG=CD1 (TRP)
     120.211     180.000      59.789      15.000       3.986    B|94:CA=CB=CG=CD (GLU)
      -0.305     -60.000     -59.695      15.000      -3.980    B|31:CA=CB=CG=CD2 (LEU)
    -120.557    -180.000     -59.443      15.000      -3.963    A|184:N=CA=CB=CG (ARG)
     120.730     180.000      59.270      15.000       3.951    A|283:CG=CD=CE=NZ (LYS)
      -0.739     -60.000     -59.261      15.000      -3.951    B|230:CG=CD=CE=NZ (LYS)
    -119.215     -60.000      59.215      15.000       3.948    A|58:CA=CB=CG=CD2 (LEU)
     118.993      60.000     -58.993      15.000      -3.933    B|154:N=CA=CB=CG2 (THR)
     122.500     180.000      57.500      15.000       3.833    B|260:CA=CB=CG=SD (MET)
    -122.654    -180.000     -57.346      15.000      -3.823    A|181:N=CA=CB=CG (GLU)
     122.673     180.000      57.327      15.000       3.822    B|122:CG=CD=CE=NZ (LYS)
     122.722     180.000      57.278      15.000       3.819    B|217:CA=CB=CG=CD (GLU)
     122.844     180.000      57.156      15.000       3.810    B|57:N=CA=CB=CG2 (ILE)
      13.978      90.000      76.022      20.000       3.801    A|139:CA=CB=CG=CD1 (TYR)
     123.241     180.000      56.759      15.000       3.784    B|217:N=CA=CB=CG (GLU)
      14.622      90.000      75.378      20.000       3.769    B|139:CA=CB=CG=CD1 (TYR)
    -116.294     -60.000      56.294      15.000       3.753    B|31:N=CA=CB=CG (LEU)
    -124.428    -180.000     -55.572      15.000      -3.705    A|234:CA=CB=CG=CD (LYS)
    -114.808     -60.000      54.808      15.000       3.654    B|209:N=CA=CB=CG (GLU)
    -162.858     -90.000      72.858      20.000       3.643    A|186:CA=CB=CG=ND1 (HIS)
    -114.619     -60.000      54.619      15.000       3.641    B|260:CB=CG=SD=CE (MET)
    -125.429    -180.000     -54.571      15.000      -3.638    B|184:CB=CG=CD=NE (ARG)
    -125.963    -180.000     -54.037      15.000      -3.602    A|106:CA=CB=CG=CD (LYS)
     126.496     180.000      53.504      15.000       3.567    B|234:CG=CD=CE=NZ (LYS)
    -112.486     -60.000      52.486      15.000       3.499    A|209:N=CA=CB=CG (GLU)
    -127.554    -180.000     -52.446      15.000      -3.496    A|182:CA=CB=CG=CD2 (LEU)
    -127.647    -180.000     -52.353      15.000      -3.490    A|12:N=CA=CB=CG (LEU)
    -127.853    -180.000     -52.147      15.000      -3.476    B|58:CA=CB=CG=CD2 (LEU)
     127.893     180.000      52.107      15.000       3.474    B|111:CA=CB=CG=CD2 (LEU)
     127.899     180.000      52.101      15.000       3.473    A|111:CA=CB=CG=CD2 (LEU)
     128.167     180.000      51.833      15.000       3.456    A|223:CB=CG=SD=CE (MET)
     111.607      60.000     -51.607      15.000      -3.440    B|89:N=CA=CB=CG (GLU)
    -111.524     -60.000      51.524      15.000       3.435    B|13:CA=CB=CG=CD (GLU)
     128.874     180.000      51.126      15.000       3.408    A|94:CA=CB=CG=CD (GLU)
     128.992     180.000      51.008      15.000       3.401    A|204:N=CA=CB=CG2 (ILE)
     129.070     180.000      50.930      15.000       3.395    B|147:CA=CB=CG=CD (LYS)
    -129.475    -180.000     -50.525      15.000      -3.368    A|287:N=CA=CB=SG (CYS)
    -129.636    -180.000     -50.364      15.000      -3.358    A|184:CB=CG=CD=NE (ARG)
    -129.707    -180.000     -50.293      15.000      -3.353    A|289:N=CA=CB=CG (LEU)
    -130.004    -180.000     -49.996      15.000      -3.333    B|287:N=CA=CB=SG (CYS)
    -130.098    -180.000     -49.902      15.000      -3.327    B|182:CA=CB=CG=CD2 (LEU)
     109.262      60.000     -49.262      15.000      -3.284    B|209:CA=CB=CG=CD (GLU)
    -130.803    -180.000     -49.197      15.000      -3.280    A|275:CA=CB=CG=CD (ARG)
     109.127      60.000     -49.127      15.000      -3.275    A|209:CA=CB=CG=CD (GLU)
    -108.911     -60.000      48.911      15.000       3.261    A|206:CB=CG=CD=CE (LYS)
     131.151     180.000      48.849      15.000       3.257    A|89:CA=CB=CG=CD (GLU)
    -108.835     -60.000      48.835      15.000       3.256    B|186:N=CA=CB=CG (HIS)
    -131.230    -180.000     -48.770      15.000      -3.251    A|60:N=CA=CB=CG (MET)
    -131.320    -180.000     -48.680      15.000      -3.245    B|289:N=CA=CB=CG (LEU)
    -108.444     -60.000      48.444      15.000       3.230    B|206:CB=CG=CD=CE (LYS)
    -131.594    -180.000     -48.406      15.000      -3.227    B|242:N=CA=CB=CG2 (THR)
    -108.379     -60.000      48.379      15.000       3.225    B|41:CA=CB=CG=CD2 (LEU)
    -108.363     -60.000      48.363      15.000       3.224    B|9:N=CA=CB=CG (ARG)
    -131.691    -180.000     -48.309      15.000      -3.221    B|60:N=CA=CB=CG (MET)
     108.237      60.000     -48.237      15.000      -3.216    A|147:CA=CB=CG=CD (LYS)
    -108.193     -60.000      48.193      15.000       3.213    B|178:N=CA=CB=CG (GLU)
    -107.941     -60.000      47.941      15.000       3.196    A|41:CA=CB=CG=CD2 (LEU)
    -132.664    -180.000     -47.336      15.000      -3.156    B|260:N=CA=CB=CG (MET)
    -107.174     -60.000      47.174      15.000       3.145    B|181:CA=CB=CG=CD (GLU)
     132.886     180.000      47.114      15.000       3.141    A|289:CA=CB=CG=CD2 (LEU)
     133.438     180.000      46.562      15.000       3.104    B|289:CA=CB=CG=CD2 (LEU)
     134.326     180.000      45.674      15.000       3.045    A|266:N=CA=CB=CG2 (THR)
    -105.484     -60.000      45.484      15.000       3.032    A|93:CA=CB=CG=CD2 (LEU)
    -134.672    -180.000     -45.328      15.000      -3.022    A|151:N=CA=CB=CG (GLU)
    -134.776    -180.000     -45.224      15.000      -3.015    B|275:CA=CB=CG=CD (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.437       0.020      21.852    B|89:C=B|89:CA=B|89:O=B|90:N=B|90:CA=B|90:CD
       0.194       0.020       9.695    B|18:C=B|18:CA=B|18:O=B|19:N=B|19:CA=B|19:CD
       0.187       0.020       9.349    B|215:C=B|215:CA=B|215:O=B|216:N=B|216:CA=B|216:CD
       0.180       0.020       9.015    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.168       0.020       8.414    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.132       0.020       6.598    B|121:C=B|121:CA=B|121:O=B|122:N=B|122:CA
       0.112       0.020       5.592    B|185:C=B|185:CA=B|185:O=B|186:N=B|186:CA
       0.102       0.020       5.110    A|204:C=A|204:CA=A|204:O=A|205:N=A|205:CA
       0.093       0.020       4.633    B|93:C=B|93:CA=B|93:O=B|94:N=B|94:CA
       0.092       0.020       4.619    B|204:C=B|204:CA=B|204:O=B|205:N=B|205:CA
       0.088       0.020       4.391    A|9:C=A|9:CA=A|9:O=A|10:N=A|10:CA=A|10:CD
       0.087       0.020       4.327    A|87:C=A|87:CA=A|87:O=A|88:N=A|88:CA
       0.082       0.020       4.114    B|217:C=B|217:CA=B|217:O=B|218:N=B|218:CA
       0.078       0.020       3.918    A|85:C=A|85:CA=A|85:O=A|86:N=A|86:CA
       0.076       0.020       3.806    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.074       0.020       3.716    A|121:C=A|121:CA=A|121:O=A|122:N=A|122:CA
       0.073       0.020       3.661    B|184:C=B|184:CA=B|184:O=B|185:N=B|185:CA
       0.070       0.020       3.509    B|9:C=B|9:CA=B|9:O=B|10:N=B|10:CA=B|10:CD
       0.068       0.020       3.400    B|19:C=B|19:CA=B|19:O=B|20:N=B|20:CA
       0.067       0.020       3.333    B|85:C=B|85:CA=B|85:O=B|86:N=B|86:CA
       0.066       0.020       3.278    B|221:C=B|221:CA=B|221:O=B|222:N=B|222:CA
       0.063       0.020       3.134    A|89:C=A|89:CA=A|89:O=A|90:N=A|90:CA=A|90:CD
       0.061       0.020       3.065    A|58:C=A|58:CA=A|58:O=A|59:N=A|59:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       0.594       3.670       3.076       0.200      15.380    A|89:CD(GLU)=A|90:CG(PRO) symm: 1555=2675
       0.867       3.670       2.803       0.200      14.017    A|38:CB(PRO)=B|9:CZ(ARG) symm: 1555=1556
       0.940       3.520       2.580       0.200      12.902    A|38:CB(PRO)=B|9:NH2(ARG) symm: 1555=1556
       0.960       3.520       2.560       0.200      12.800    A|38:CG(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.311       3.840       2.529       0.200      12.644    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.058       3.440       2.382       0.200      11.909    A|89:OE1(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.353       3.670       2.317       0.200      11.585    A|89:CD(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.609       3.840       2.231       0.200      11.156    A|89:CG(GLU)=A|90:CD(PRO) symm: 1555=2675
       0.634       2.820       2.186       0.200      10.928    B|13:OE2(GLU)=B|22:NZ(LYS)
       1.387       3.520       2.133       0.200      10.667    A|38:CB(PRO)=B|9:NH1(ARG) symm: 1555=1556
       1.659       3.670       2.011       0.200      10.053    A|89:CD(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.438       3.440       2.002       0.200      10.008    A|89:OE2(GLU)=A|90:CD(PRO) symm: 1555=2675
       1.731       3.670       1.939       0.200       9.697    A|86:CG(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.527       3.440       1.913       0.200       9.567    A|89:OE2(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.620       3.440       1.820       0.200       9.101    A|86:OD1(ASP)=A|87:CG(PRO) symm: 1555=2675
       1.663       3.470       1.807       0.200       9.036    A|89:OE2(GLU)=A|90:CA(PRO) symm: 1555=2675
       1.638       3.440       1.802       0.200       9.012    A|89:OE1(GLU)=A|90:CG(PRO) symm: 1555=2675
       1.760       3.520       1.760       0.200       8.802    A|38:CD(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.717       3.440       1.723       0.200       8.617    A|89:OE2(GLU)=A|90:CB(PRO) symm: 1555=2675
       1.742       3.440       1.698       0.200       8.488    B|13:OE2(GLU)=B|22:CE(LYS)
       1.653       3.350       1.697       0.200       8.483    B|13:CD(GLU)=B|22:NZ(LYS)
       2.040       3.670       1.630       0.200       8.149    A|38:CG(PRO)=B|9:CZ(ARG) symm: 1555=1556
       1.932       3.550       1.618       0.200       8.088    A|38:CA(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.968       3.570       1.602       0.200       8.012    B|18:CA(VAL)=B|19:CD(PRO)
       1.879       3.440       1.561       0.200       7.806    A|13:OE1(GLU)=A|22:CE(LYS)
       2.299       3.840       1.541       0.200       7.703    A|89:CB(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.172       3.700       1.528       0.200       7.641    A|89:CD(GLU)=A|90:CA(PRO) symm: 1555=2675
       2.053       3.550       1.497       0.200       7.484    A|38:CA(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.355       3.840       1.485       0.200       7.425    B|89:CG(GLU)=B|90:CD(PRO)
       1.802       3.270       1.468       0.200       7.341    A|89:OE2(GLU)=A|90:C(PRO) symm: 1555=2675
       2.092       3.540       1.448       0.200       7.241    A|204:CG2(ILE)=A|205:N(GLN)
       1.623       3.040       1.417       0.200       7.087    A|86:O(ASP)=A|87:O(PRO)
       1.639       3.040       1.401       0.200       7.003    B|203:O(GLU)=B|204:O(ILE)
       2.301       3.700       1.399       0.200       6.995    A|38:CA(PRO)=B|9:CZ(ARG) symm: 1555=1556
       2.471       3.860       1.389       0.200       6.946    A|215:CD2(LEU)=A|220:CG(MET)
       2.495       3.870       1.375       0.200       6.877    B|18:CA(VAL)=B|19:CG(PRO)
       2.067       3.440       1.373       0.200       6.865    A|13:OE1(GLU)=A|22:CD(LYS)
       2.152       3.520       1.368       0.200       6.841    A|38:CB(PRO)=B|9:NE(ARG) symm: 1555=1556
       1.757       3.120       1.363       0.200       6.814    A|89:OE2(GLU)=A|90:N(PRO) symm: 1555=2675
       2.002       3.350       1.348       0.200       6.740    A|13:CD(GLU)=A|22:NZ(LYS)
       2.199       3.540       1.341       0.200       6.704    B|204:CG2(ILE)=B|205:N(GLN)
       2.122       3.440       1.318       0.200       6.590    A|214:O(SER)=A|216:CD(PRO)
       1.751       3.040       1.289       0.200       6.446    A|203:O(GLU)=A|204:O(ILE)
       2.095       3.350       1.255       0.200       6.274    A|89:CD(GLU)=A|90:N(PRO) symm: 1555=2675
       2.586       3.840       1.254       0.200       6.271    A|86:CB(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.587       3.820       1.233       0.200       6.165    A|215:CD2(LEU)=A|220:SD(MET)
       1.809       3.040       1.231       0.200       6.155    B|219:O(THR)=B|222:O(PHE)
       1.817       3.040       1.223       0.200       6.117    A|89:OE2(GLU)=A|90:O(PRO) symm: 1555=2675
       2.134       3.350       1.216       0.200       6.082    A|279:CG(ASP)=A|283:NZ(LYS)
       2.315       3.520       1.205       0.200       6.023    A|89:CG(GLU)=A|90:N(PRO) symm: 1555=2675
       2.240       3.440       1.200       0.200       6.002    B|7:O(THR)=B|11:CD(PRO)
       2.682       3.880       1.198       0.200       5.990    B|243:CG1(VAL)=B|247:CD1(LEU)
       1.845       3.040       1.195       0.200       5.974    A|241:O(THR)=A|242:O(THR)
       2.482       3.670       1.188       0.200       5.942    B|13:CD(GLU)=B|22:CE(LYS)
       2.677       3.840       1.163       0.200       5.814    A|89:CB(GLU)=A|90:CD(PRO) symm: 1555=2675
       2.678       3.840       1.162       0.200       5.808    B|13:CG(GLU)=B|22:CE(LYS)
       2.378       3.520       1.142       0.200       5.712    A|217:CG(GLU)=A|218:N(GLU)
       2.063       3.200       1.137       0.200       5.685    A|38:N(PRO)=B|9:NH2(ARG) symm: 1555=1556
       1.910       3.040       1.130       0.200       5.648    B|216:O(PRO)=B|218:O(GLU)
       1.915       3.040       1.125       0.200       5.627    A|116:OE1(GLN)=A|120:OD1(ASP)
       1.920       3.040       1.120       0.200       5.600    B|92:O(GLY)=B|93:O(LEU)
       2.401       3.520       1.119       0.200       5.596    A|187:CD(PRO)=A|188:N(VAL)
       1.624       2.740       1.116       0.200       5.581    B|14:OH(TYR)=B|166:OE2(GLU)
       2.456       3.570       1.114       0.200       5.569    B|89:CA(GLU)=B|90:CD(PRO)
       1.711       2.820       1.109       0.200       5.544    A|13:OE2(GLU)=A|22:NZ(LYS)
       2.738       3.840       1.102       0.200       5.511    A|89:CG(GLU)=A|90:CB(PRO) symm: 1555=2675
       2.766       3.860       1.094       0.200       5.469    B|18:CG1(VAL)=B|19:CG(PRO)
       1.655       2.740       1.085       0.200       5.423    A|14:OH(TYR)=A|166:OE2(GLU)
       2.360       3.440       1.080       0.200       5.400    A|86:OD2(ASP)=A|87:CG(PRO) symm: 1555=2675
       2.282       3.350       1.068       0.200       5.341    A|38:C(PRO)=B|9:NH1(ARG) symm: 1555=1556
       2.130       3.190       1.060       0.200       5.302    B|186:O(HIS)=B|187:CD(PRO)
       2.783       3.840       1.057       0.200       5.285    A|10:CD(PRO)=A|11:CD(PRO)
       2.330       3.370       1.040       0.200       5.199    A|187:C=CD (PRO)
       2.820       3.840       1.020       0.200       5.099    B|89:CB(GLU)=B|90:CD(PRO)
       2.506       3.520       1.014       0.200       5.070    B|13:CG(GLU)=B|22:NZ(LYS)
       1.810       2.820       1.010       0.200       5.050    A|279:OD2(ASP)=A|283:NZ(LYS)
       2.456       3.460       1.004       0.200       5.021    A|57:O=CG2 (ILE)
       2.670       3.670       1.000       0.200       4.999    A|86:CG(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.271       3.270       0.999       0.200       4.994    B|203:C(GLU)=B|204:O(ILE)
       2.525       3.520       0.995       0.200       4.977    A|9:N(ARG)=A|10:CD(PRO)
       2.196       3.190       0.994       0.200       4.971    B|215:O(LEU)=B|216:CD(PRO)
       2.382       3.370       0.988       0.200       4.941    B|187:C=CD (PRO)
       2.872       3.860       0.988       0.200       4.940    A|187:CD(PRO)=A|188:CG2(VAL)
       2.857       3.840       0.983       0.200       4.916    B|13:CG(GLU)=B|22:CD(LYS)
       2.538       3.520       0.982       0.200       4.912    B|18:N(VAL)=B|19:CD(PRO)
       2.466       3.440       0.974       0.200       4.871    B|207:O(ILE)=B|210:CB(PHE)
       2.547       3.520       0.973       0.200       4.865    B|184:CG=NH1 (ARG)
       2.901       3.870       0.969       0.200       4.845    B|7:CB(THR)=B|10:CG(PRO)
       1.970       2.920       0.950       0.200       4.752    A|186:N=O (HIS)
       2.094       3.040       0.946       0.200       4.729    B|29:O(GLY)=B|30:O(PRO)
       1.879       2.820       0.941       0.200       4.704    A|87:O(PRO)=A|89:N(GLU)
       2.926       3.860       0.934       0.200       4.671    A|201:CG(LYS)=A|220:CE(MET)
       2.507       3.440       0.933       0.200       4.665    A|86:OD2(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.509       3.440       0.931       0.200       4.653    B|222:O(PHE)=B|223:CB(MET)
       2.109       3.040       0.931       0.200       4.653    B|182:O(LEU)=B|185:O(THR)
       2.342       3.270       0.928       0.200       4.640    A|85:O(ASN)=A|86:CG(ASP)
       2.342       3.270       0.928       0.200       4.639    A|203:C(GLU)=A|204:O(ILE)
       1.893       2.820       0.927       0.200       4.633    A|13:OE1(GLU)=A|22:NZ(LYS)
       2.122       3.040       0.918       0.200       4.589    A|242:O(THR)=A|243:O(VAL)
       2.760       3.670       0.910       0.200       4.549    A|13:CD(GLU)=A|22:CE(LYS)
 

  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   -13.817   -25.000   -11.183     3.000    -3.728  (half harmonic - active)
                                             B|86:CA     ASP     1.00    54.55
                                              B|86:N     ASP     1.00    53.86
                                             B|86:CB     ASP     1.00    57.43
                                              B|86:C     ASP     1.00    62.21
  
 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)
             5.33                B|178:O (GLU)        
             5.31                B|272:O (GLN)        
             5.25                A|272:O (GLN)        
             5.23                B|178:CB (GLU)       
             4.95                A|99:OG1 (THR)       
             4.79                B|99:OG1 (THR)       
             4.43                A|183:OG (SER)       
             4.16                B|207:C (ILE)        
             4.13                A|183:CB (SER)       
             4.11                B|207:CG1 (ILE)      
             4.01                B|252:CD1 (ILE)      
             3.94                B|156:N (ASP)        
             3.94                A|156:N (ASP)        
             3.83                B|18:O (VAL)         
             3.79                A|252:CD1 (ILE)      
             3.67                B|92:CA (GLY)        
             3.61                A|92:CA (GLY)        
             3.54                A|18:O (VAL)         
             3.51                B|283:CE (LYS)       
             3.46                A|151:OE1 (GLU)      
             3.41                B|207:N (ILE)        
             3.39                A|283:CE (LYS)       
             3.36                B|151:OE1 (GLU)      
             3.35                A|183:CA (SER)       
             3.29                B|207:CD1 (ILE)      
             3.29                A|92:O (GLY)         
             3.29                B|92:O (GLY)         
             3.17                B|207:CB (ILE)       
             3.11                A|18:CA (VAL)        
             3.07                B|104:CG (LEU)       
             3.05                A|104:CG (LEU)       
             3.03                A|18:C (VAL)         
 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
            98.91                B|35:CG (GLN)        
            98.91                A|35:CG (GLN)        
            95.59                B|23:OH (TYR)        
            95.59                A|23:OH (TYR)        
            94.87                B|154:CG2 (THR)      
            94.87                A|154:CG2 (THR)      
            93.52                A|154:OG1 (THR)      
            93.52                B|154:OG1 (THR)      
            91.38                B|177:NE2 (GLN)      
            91.38                A|177:NE2 (GLN)      
            90.94                B|26:OE2 (GLU)       
            90.94                A|26:OE2 (GLU)       
            90.41                A|177:OE1 (GLN)      
            90.41                B|177:OE1 (GLN)      
            88.32                B|104:CD2 (LEU)      
            88.32                A|104:CD2 (LEU)      
            88.06                B|35:OE1 (GLN)       
            88.06                A|35:OE1 (GLN)       
            87.01                A|234:CG (LYS)       
            87.01                B|234:CG (LYS)       
            87.00                A|260:CG (MET)       
            87.00                B|260:CG (MET)       
            85.96                B|283:NZ (LYS)       
            85.96                A|283:NZ (LYS)       
            85.68                B|104:CD1 (LEU)      
            85.68                A|104:CD1 (LEU)      
            85.26                A|22:CG (LYS)        
            85.26                B|22:CG (LYS)        
            85.17                A|181:OE1 (GLU)      
            85.17                B|181:OE1 (GLU)      
            83.68                A|63:OE1 (GLN)       
            83.68                B|63:OE1 (GLN)       
            83.10                A|234:CD (LYS)       
            83.10                B|234:CD (LYS)       
            82.86                A|260:CE (MET)       
            82.86                B|260:CE (MET)       
            81.66                B|181:CD (GLU)       
            81.66                A|181:CD (GLU)       
            80.42                A|7:O (THR)          
            79.76                B|22:CE (LYS)        
            79.76                A|22:CE (LYS)        
            77.06                B|26:OE1 (GLU)       
            77.06                A|26:OE1 (GLU)       
            76.99                B|207:O (ILE)        
            74.98                A|35:NE2 (GLN)       
            74.98                B|35:NE2 (GLN)       
            73.81                A|234:NZ (LYS)       
            73.81                B|234:NZ (LYS)       
            67.33                B|63:NE2 (GLN)       
            67.33                A|63:NE2 (GLN)       
            66.84                B|178:OE2 (GLU)      
            66.61                B|178:OE1 (GLU)      
            65.20                B|234:CE (LYS)       
            65.20                A|234:CE (LYS)       
            63.59                B|178:CD (GLU)       
            63.33                A|183:O (SER)        
            62.12                B|156:OD1 (ASP)      
            62.12                A|156:OD1 (ASP)      
            60.90                A|7:C (THR)          
            60.65                A|7:CA (THR)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=        11.607
       119.8     A|90:CG(PRO)        
       109.9     B|90:CD(PRO)        
       103.5     A|89:CD(GLU)        
        99.7     A|38:CB(PRO)        
        89.1     B|90:N(PRO)         
        88.3     B|9:NH2(ARG)        
        84.4     A|89:OE2(GLU)       
        77.2     A|90:CB(PRO)        
        76.6     B|89:C(GLU)         
        73.4     A|89:CG(GLU)        
        68.2     A|90:CD(PRO)        
        59.6     A|87:CG(PRO)        
        59.5     B|9:CZ(ARG)         
        59.5     B|187:N(PRO)        
        55.4     B|186:C(HIS)        
        52.5     B|187:CD(PRO)       
        51.6     A|38:CG(PRO)        
        47.0     B|19:CD(PRO)        
        43.7     A|89:OE1(GLU)       
        43.2     B|89:CA(GLU)        
        40.7     B|89:O(GLU)         
        40.6     B|90:CA(PRO)        
        39.5     B|22:NZ(LYS)        
        38.5     A|90:CA(PRO)        
        38.2     B|9:NH1(ARG)        
        36.2     B|13:OE2(GLU)       
        35.9     B|215:C(LEU)        
        35.0     A|38:CA(PRO)        
        33.0     B|18:CA(VAL)        
        30.8     B|215:O(LEU)        
        30.3     B|187:CA(PRO)       
        28.8     A|86:CG(ASP)        
        28.6     A|90:N(PRO)         
        27.9     A|187:CD(PRO)       
        26.8     B|215:CA(LEU)       
        26.8     B|22:CE(LYS)        
        25.9     B|19:CG(PRO)        
        24.7     A|87:CD(PRO)        
        24.3     A|87:O(PRO)         
        24.1     A|13:OE1(GLU)       
        24.0     B|216:N(PRO)        
        23.2     B|186:CA(HIS)       
        23.1     B|19:N(PRO)         
        23.1     B|186:O(HIS)        
        21.6     A|10:CD(PRO)        
        21.4     B|13:CD(GLU)        
        21.2     A|86:OD1(ASP)       
        21.0     A|38:CD(PRO)        
        20.7     A|89:CB(GLU)        
        20.1     B|18:C(VAL)         
        20.1     A|87:N(PRO)         
        19.7     A|186:O(HIS)        
        18.8     A|90:C(PRO)         
        18.5     A|86:O(ASP)         
        18.1     A|187:CA(PRO)       
        18.1     A|204:O(ILE)        
        18.0     A|86:C(ASP)         
        18.0     A|215:CD2(LEU)      
        18.0     B|218:O(GLU)        
        18.0     B|204:O(ILE)        
        17.9     A|86:CA(ASP)        
        17.7     B|19:CA(PRO)        
        17.4     B|222:O(PHE)        
        17.3     A|186:CA(HIS)       
        17.1     A|205:N(GLN)        
        17.0     A|22:NZ(LYS)        
        16.6     A|216:CD(PRO)       
        16.3     A|204:CG2(ILE)      
        16.2     B|13:CG(GLU)        
        15.9     A|242:O(THR)        
        15.6     A|13:CD(GLU)        
        15.6     A|217:O(GLU)        
        15.6     A|186:C(HIS)        
        15.5     B|205:N(GLN)        
        15.5     A|11:CD(PRO)        
        15.3     B|93:O(LEU)         
        15.3     B|9:NE(ARG)         
        15.2     A|283:NZ(LYS)       
        15.1     A|187:N(PRO)        
        15.0     A|22:CE(LYS)        
        15.0     A|186:N(HIS)        
        15.0     A|187:CG(PRO)       
        14.8     B|89:CG(GLU)        
        14.6     B|86:C(ASP)         
        14.0     B|9:CA(ARG)         
        13.7     B|216:CD(PRO)       
        13.7     B|185:C(THR)        
        13.6     B|203:O(GLU)        
        13.5     A|204:C(ILE)        
        13.4     A|187:C(PRO)        
        13.3     A|220:CG(MET)       
        13.1     B|204:C(ILE)        
        13.1     A|87:CB(PRO)        
        13.0     A|86:CB(ASP)        
        12.7     A|215:C(LEU)        
        12.5     B|22:CD(LYS)        
        12.4     A|216:C(PRO)        
        12.2     A|187:CB(PRO)       
        12.1     B|204:CG2(ILE)      
        12.1     B|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)
