 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.535      2702.64       0.573
     ANGL bond angles (degs)        6406       2.000        1.28       0.797      8144.18       1.271
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3180.50       3.032
     TRIG.onal planes (angs)         110       2.000      0.0091       0.457        45.88       0.417
     PLAN general plane (angs)       666       5.000      0.0168       0.838      2339.49       3.513
     BCORrelations (angs*2)         4718      20.000       1.615       0.276      7162.90       1.518
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5124       4.000                             32415.15
     CHIRAL (gelly semiharmon)       584       5.000                                13.33
     SIM similarity restraint for NCS and/or TARGET                               5963.24
     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                           3.12 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond angles.  Worst is     5.5 sigs   135.33 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.276  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.645       1.506      -0.139       0.039      -3.567    A|187:CB=CG (PRO)
       1.665       1.495      -0.170       0.050      -3.405    B|90:CB=CG (PRO)
       1.406       1.336      -0.070       0.023      -3.027    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.332     121.700     -13.632       2.500      -5.453    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.744     111.000      14.256       2.700       5.280    A|186:N=CA=C (HIS)
      97.745     111.000      13.255       2.700       4.909    B|222:N=CA=C (PHE)
     130.662     117.100     -13.562       2.800      -4.843    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      97.980     111.000      13.020       2.700       4.822    A|86:N=CA=C (ASP)
      98.015     111.000      12.985       2.700       4.809    B|218:N=CA=C (GLU)
     138.405     127.000     -11.405       2.400      -4.752    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     133.474     121.700     -11.774       2.500      -4.710    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     133.298     121.700     -11.598       2.500      -4.639    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     111.432     120.600       9.168       2.200       4.167    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     128.584     117.100     -11.484       2.800      -4.101    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.742     112.100     -10.642       2.600      -4.093    A|87:N=CA=C (PRO)
     113.729     121.100       7.371       1.900       3.879    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.074     119.300      -5.774       1.500      -3.849    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     131.163     121.700      -9.463       2.500      -3.785    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.071     121.700      -9.371       2.500      -3.748    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.043     121.700      -9.343       2.500      -3.737    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.086     111.000       9.914       2.700       3.672    B|155:N=CA=C (TRP)
     120.677     111.000      -9.677       2.700      -3.584    B|86:N=CA=C (ASP)
     130.624     121.700      -8.924       2.500      -3.569    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.475     111.000       9.525       2.700       3.528    A|93:N=CA=C (LEU)
     117.425     110.400      -7.025       2.000      -3.512    B|89:CB=CA=C (GLU)
     130.453     121.700      -8.753       2.500      -3.501    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.235     111.000      -9.235       2.700      -3.420    B|186:N=CA=C (HIS)
     120.899     113.400      -7.499       2.200      -3.409    B|178:CA=CB=CG (GLU)
     120.147     111.000      -9.147       2.700      -3.388    B|122:N=CA=C (LYS)
     120.110     111.000      -9.110       2.700      -3.374    B|239:N=CA=C (ASN)
     120.601     110.500     -10.101       3.000      -3.367    B|104:CD1=CG=CD2 (LEU)
     120.090     111.000      -9.090       2.700      -3.367    A|147:N=CA=C (LYS)
     120.087     111.000      -9.087       2.700      -3.365    A|239:N=CA=C (ASN)
     113.084     120.100       7.016       2.100       3.341    B|215:CA=C=O (LEU)
     119.223     113.600      -5.623       1.700      -3.308    A|186:CA=CB=CG (HIS)
     120.294     111.600      -8.694       2.700      -3.220    B|185:CB=CA=C (THR)
     126.084     117.100      -8.984       2.800      -3.209    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     116.370     110.600      -5.770       1.800      -3.206    A|9:N=CA=CB (ARG)
     116.375     110.300      -6.075       1.900      -3.197    A|154:N=CA=CB (THR)
     119.559     111.000      -8.559       2.700      -3.170    B|147:N=CA=C (LYS)
     116.104     110.200      -5.904       1.900      -3.107    B|215:CB=CA=C (LEU)
     116.167     110.600      -5.567       1.800      -3.093    B|89:N=CA=CB (GLU)
     104.216     110.400       6.184       2.000       3.092    B|178:CB=CA=C (GLU)
     104.068     112.100       8.032       2.600       3.089    A|216:N=CA=C (PRO)
     129.353     121.700      -7.653       2.500      -3.061    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.752     111.000       8.248       2.700       3.055    B|223:N=CA=C (MET)
     120.708     113.100      -7.608       2.500      -3.043    B|88:N=CA=C (GLY)
     125.571     117.100      -8.471       2.800      -3.025    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
      99.297     102.600       3.303       1.100       3.003    A|187:N=CA=CB (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.634      90.000      87.366      20.000       4.368    B|81:CA=CB=CG=CD1 (PHE)
       8.464      90.000      81.536      20.000       4.077    B|53:CA=CB=CG=CD1 (TRP)
       8.869      90.000      81.131      20.000       4.057    A|81:CA=CB=CG=CD1 (PHE)
       9.116      90.000      80.884      20.000       4.044    A|53:CA=CB=CG=CD1 (TRP)
    -119.803     -60.000      59.803      15.000       3.987    B|208:N=CA=CB=CG (LEU)
    -120.533    -180.000     -59.467      15.000      -3.964    A|230:N=CA=CB=CG (LYS)
     119.219      60.000     -59.219      15.000      -3.948    B|220:CA=CB=CG=SD (MET)
    -121.040    -180.000     -58.960      15.000      -3.931    A|60:N=CA=CB=CG (MET)
    -118.929     -60.000      58.929      15.000       3.929    A|220:N=CA=CB=CG (MET)
    -121.476    -180.000     -58.524      15.000      -3.902    B|60:N=CA=CB=CG (MET)
      12.621      90.000      77.379      20.000       3.869    A|139:CA=CB=CG=CD1 (TYR)
      13.192      90.000      76.808      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
     123.011     180.000      56.989      15.000       3.799    B|104:CA=CB=CG=CD2 (LEU)
     123.381     180.000      56.619      15.000       3.775    A|122:CA=CB=CG=CD (LYS)
    -123.500    -180.000     -56.500      15.000      -3.767    B|287:N=CA=CB=SG (CYS)
    -124.304    -180.000     -55.696      15.000      -3.713    A|287:N=CA=CB=SG (CYS)
      -4.690     -60.000     -55.310      15.000      -3.687    B|12:CA=CB=CG=CD2 (LEU)
    -125.285    -180.000     -54.715      15.000      -3.648    A|106:CA=CB=CG=CD (LYS)
     114.576      60.000     -54.576      15.000      -3.638    B|289:CA=CB=CG=CD2 (LEU)
     114.521      60.000     -54.521      15.000      -3.635    A|289:CA=CB=CG=CD2 (LEU)
    -126.229    -180.000     -53.771      15.000      -3.585    B|9:N=CA=CB=CG (ARG)
    -126.583    -180.000     -53.417      15.000      -3.561    B|20:N=CA=CB=CG (LEU)
    -127.068    -180.000     -52.932      15.000      -3.529    B|242:N=CA=CB=CG2 (THR)
    -127.103    -180.000     -52.897      15.000      -3.526    B|22:CG=CD=CE=NZ (LYS)
    -127.136    -180.000     -52.864      15.000      -3.524    B|58:N=CA=CB=CG (LEU)
    -112.541     -60.000      52.541      15.000       3.503    A|206:CB=CG=CD=CE (LYS)
    -127.515    -180.000     -52.485      15.000      -3.499    A|289:N=CA=CB=CG (LEU)
    -112.473     -60.000      52.473      15.000       3.498    A|93:CA=CB=CG=CD2 (LEU)
    -127.820    -180.000     -52.180      15.000      -3.479    B|289:N=CA=CB=CG (LEU)
     127.848     180.000      52.152      15.000       3.477    A|94:CA=CB=CG=CD (GLU)
     112.061      60.000     -52.061      15.000      -3.471    B|217:CA=CB=CG=CD (GLU)
     112.027      60.000     -52.027      15.000      -3.468    B|154:N=CA=CB=CG2 (THR)
    -111.762     -60.000      51.762      15.000       3.451    B|206:CB=CG=CD=CE (LYS)
     128.255     180.000      51.745      15.000       3.450    A|16:CG=CD=CE=NZ (LYS)
     129.380     180.000      50.620      15.000       3.375    A|111:CA=CB=CG=CD2 (LEU)
    -129.465    -180.000     -50.535      15.000      -3.369    B|275:CA=CB=CG=CD (ARG)
    -129.590    -180.000     -50.410      15.000      -3.361    A|275:CA=CB=CG=CD (ARG)
     130.016     180.000      49.984      15.000       3.332    B|111:CA=CB=CG=CD2 (LEU)
    -130.405    -180.000     -49.595      15.000      -3.306    B|184:CB=CG=CD=NE (ARG)
    -130.578    -180.000     -49.422      15.000      -3.295    B|247:CA=CB=CG=CD2 (LEU)
    -109.170     -60.000      49.170      15.000       3.278    A|184:CB=CG=CD=NE (ARG)
      10.830      60.000      49.170      15.000       3.278    B|215:N=CA=CB=CG (LEU)
    -109.035     -60.000      49.035      15.000       3.269    B|31:N=CA=CB=CG (LEU)
    -131.785    -180.000     -48.215      15.000      -3.214    A|186:N=CA=CB=CG (HIS)
    -131.866    -180.000     -48.134      15.000      -3.209    B|260:N=CA=CB=CG (MET)
    -132.045    -180.000     -47.955      15.000      -3.197    A|12:N=CA=CB=CG (LEU)
    -107.637     -60.000      47.637      15.000       3.176    B|181:N=CA=CB=CG (GLU)
    -133.038    -180.000     -46.962      15.000      -3.131    A|122:N=CA=CB=CG (LYS)
    -133.680    -180.000     -46.320      15.000      -3.088    A|31:N=CA=CB=CG (LEU)
    -133.790    -180.000     -46.210      15.000      -3.081    A|58:N=CA=CB=CG (LEU)
    -133.856    -180.000     -46.144      15.000      -3.076    A|184:N=CA=CB=CG (ARG)
     134.425     180.000      45.575      15.000       3.038    B|223:CB=CG=SD=CE (MET)
    -150.700     -90.000      60.700      20.000       3.035    A|186:CA=CB=CG=ND1 (HIS)
     105.335      60.000     -45.335      15.000      -3.022    A|201:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.092       0.020       4.616    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.063       0.020       3.172    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.349       3.270       0.921       0.200       4.604    A|185:C(THR)=A|186:O(HIS)
       2.386       3.190       0.804       0.200       4.022    A|186:O(HIS)=A|187:CD(PRO)
       3.076       3.860       0.784       0.200       3.922    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.739       3.520       0.781       0.200       3.903    B|184:CG=NH1 (ARG)
       3.097       3.870       0.773       0.200       3.864    B|215:CB(LEU)=B|216:CA(PRO)
       2.668       3.440       0.772       0.200       3.859    B|222:O(PHE)=B|223:CB(MET)
       2.850       3.590       0.740       0.200       3.702    A|111:CA=CD1 (LEU)
       2.853       3.590       0.737       0.200       3.686    B|111:CA=CD1 (LEU)
       2.834       3.570       0.736       0.200       3.681    B|18:CA(VAL)=B|19:CD(PRO)
       3.128       3.860       0.732       0.200       3.661    A|215:CD2(LEU)=A|220:CG(MET)
       2.825       3.540       0.715       0.200       3.575    B|122:CB=CE (LYS)
       2.730       3.440       0.710       0.200       3.552    A|93:O(LEU)=A|94:CB(GLU)
       2.755       3.460       0.705       0.200       3.527    B|185:O=CG2 (THR)
       3.176       3.880       0.704       0.200       3.522    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.586       3.270       0.684       0.200       3.420    A|216:C(PRO)=A|217:O(GLU)
       3.138       3.820       0.682       0.200       3.409    A|215:CD2(LEU)=A|220:SD(MET)
       2.797       3.470       0.673       0.200       3.364    B|218:O(GLU)=B|219:CB(THR)
       2.888       3.550       0.662       0.200       3.310    B|86:N(ASP)=B|87:CA(PRO)
       2.610       3.270       0.660       0.200       3.300    A|86:O(ASP)=A|87:C(PRO)
       2.937       3.590       0.653       0.200       3.267    A|289:CA=CD1 (LEU)
       2.945       3.590       0.645       0.200       3.225    B|31:CA=CD2 (LEU)
       2.947       3.590       0.643       0.200       3.215    B|289:CA=CD1 (LEU)
       2.957       3.590       0.633       0.200       3.165    B|12:CA=CD2 (LEU)
       2.942       3.570       0.628       0.200       3.140    A|86:CA(ASP)=A|87:CD(PRO)
       2.416       3.040       0.624       0.200       3.119    A|185:O(THR)=A|186:O(HIS)
       2.967       3.590       0.623       0.200       3.117    A|31:CA=CD1 (LEU)
       2.975       3.590       0.615       0.200       3.075    B|104:CA=CD1 (LEU)
       3.266       3.880       0.614       0.200       3.071    A|58:CD1(LEU)=A|207:CG2(ILE)
       3.227       3.840       0.613       0.200       3.064    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.433       3.040       0.607       0.200       3.035    A|216:O(PRO)=A|217:O(GLU)
       3.275       3.880       0.605       0.200       3.023    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.220       2.820       0.600       0.200       3.001    A|217:O(GLU)=A|219:N(THR)
 

  Have      0 atom centres with inverted chirality and 
            8 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.79                B|178:O (GLU)        
             5.60                B|207:CG1 (ILE)      
             5.27                A|183:OG (SER)       
             4.90                B|207:O (ILE)        
             4.59                A|156:N (ASP)        
             4.52                B|156:N (ASP)        
             4.40                B|207:CD1 (ILE)      
             4.19                B|178:CB (GLU)       
             4.15                A|7:C (THR)          
             3.89                A|183:CB (SER)       
             3.88                A|7:O (THR)          
             3.74                B|207:CB (ILE)       
             3.46                B|207:C (ILE)        
             3.22                B|178:C (GLU)        
             3.10                B|92:CA (GLY)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            97.31                A|35:CG (GLN)        
            97.31                B|35:CG (GLN)        
            94.87                B|154:CG2 (THR)      
            94.87                A|154:CG2 (THR)      
            89.56                B|35:OE1 (GLN)       
            89.56                A|35:OE1 (GLN)       
            88.62                B|104:CD1 (LEU)      
            88.62                A|104:CD1 (LEU)      
            88.06                A|177:NE2 (GLN)      
            88.06                B|177:NE2 (GLN)      
            87.59                B|234:CD (LYS)       
            87.59                A|234:CD (LYS)       
            86.46                A|177:OE1 (GLN)      
            86.46                B|177:OE1 (GLN)      
            86.12                B|104:CD2 (LEU)      
            86.12                A|104:CD2 (LEU)      
            84.83                A|154:OG1 (THR)      
            84.83                B|154:OG1 (THR)      
            84.55                A|260:CG (MET)       
            84.55                B|260:CG (MET)       
            83.61                B|26:OE2 (GLU)       
            83.61                A|26:OE2 (GLU)       
            82.83                B|22:CG (LYS)        
            82.83                A|22:CG (LYS)        
            81.30                B|260:CE (MET)       
            81.30                A|260:CE (MET)       
            80.61                A|234:CG (LYS)       
            80.61                B|234:CG (LYS)       
            76.53                B|26:OE1 (GLU)       
            76.53                A|26:OE1 (GLU)       
            72.35                A|35:NE2 (GLN)       
            72.35                B|35:NE2 (GLN)       
            70.53                B|22:CD (LYS)        
            70.53                A|22:CD (LYS)        
            70.51                B|178:OE2 (GLU)      
            64.18                B|178:CD (GLU)       
            60.31                B|23:CE1 (TYR)       
            60.31                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.765
        14.3     A|186:O(HIS)        
        13.1     A|186:C(HIS)        
        10.4     A|217:O(GLU)        
        10.4     A|187:CD(PRO)       
         9.8     A|187:N(PRO)        
         9.0     A|186:CA(HIS)       
         8.4     A|86:CA(ASP)        
         8.1     A|185:C(THR)        
         8.0     A|187:CA(PRO)       
         8.0     A|215:CD2(LEU)      
         7.7     B|186:CA(HIS)       
         7.5     B|215:CA(LEU)       
         7.3     B|155:C(TRP)        
         7.1     B|187:CA(PRO)       
         7.0     A|86:N(ASP)         
         6.8     B|215:CB(LEU)       
         6.8     B|222:O(PHE)        
         6.7     A|186:N(HIS)        
         6.7     B|186:C(HIS)        
         6.6     A|247:CD2(LEU)      
         6.6     A|10:C(PRO)         
         6.5     B|86:CA(ASP)        
         6.3     A|109:CA(LEU)       
         6.2     A|86:O(ASP)         
         6.2     B|10:C(PRO)         
         6.2     A|87:CA(PRO)        
         6.2     A|85:C(ASN)         
         6.0     A|185:O(THR)        
         6.0     B|187:N(PRO)        
         5.9     A|89:CG(GLU)        
         5.9     A|10:CA(PRO)        
         5.9     A|87:CB(PRO)        
         5.9     A|87:C(PRO)         
         5.8     A|90:CG(PRO)        
         5.8     A|86:OD1(ASP)       
         5.8     B|215:C(LEU)        
         5.5     A|187:C(PRO)        
         5.5     A|93:O(LEU)         
         5.5     A|94:CB(GLU)        
         5.5     B|184:CG(ARG)       
         5.3     A|11:CA(PRO)        
         5.2     B|10:CA(PRO)        
         5.2     A|11:C(PRO)         
         5.2     B|90:CD(PRO)        
         5.1     B|86:N(ASP)         
         5.1     B|87:CA(PRO)        
         5.1     B|12:CA(LEU)        
         5.0     B|86:C(ASP)         
         5.0     B|185:O(THR)        
         5.0     A|9:CA(ARG)         
         5.0     B|223:CB(MET)       
         4.9     B|109:CA(LEU)       
         4.9     B|122:CB(LYS)       
         4.9     A|90:CA(PRO)        
         4.8     B|156:N(ASP)        
         4.8     A|86:C(ASP)         
         4.8     A|90:C(PRO)         
         4.8     B|222:C(PHE)        
         4.7     B|9:CA(ARG)         
         4.6     B|216:CA(PRO)       
         4.6     A|93:C(LEU)         
         4.6     B|104:CD1(LEU)      
         4.6     B|156:CA(ASP)       
         4.6     A|90:O(PRO)         
         4.6     B|89:CA(GLU)        
         4.5     B|90:C(PRO)         
         4.5     B|243:CG1(VAL)      
         4.5     A|219:N(THR)        
         4.5     A|216:C(PRO)        
         4.5     B|218:N(GLU)        
         4.5     B|85:CA(ASN)        
         4.5     A|216:O(PRO)        
         4.4     B|155:CA(TRP)       
         4.4     A|58:CD2(LEU)       
         4.4     B|186:O(HIS)        
         4.4     B|90:CA(PRO)        
         4.3     A|207:CG2(ILE)      
         4.3     B|186:N(HIS)        
         4.3     B|18:CA(VAL)        
         4.3     A|91:O(SER)         
         4.3     A|91:C(SER)         
         4.3     B|46:CA(TYR)        
         4.3     A|89:CB(GLU)        
         4.3     B|218:O(GLU)        
         4.3     A|46:CA(TYR)        
         4.3     B|187:CD(PRO)       
         4.2     B|101:CA(PRO)       
         4.2     B|11:CA(PRO)        
         4.2     B|9:O(ARG)          
         4.2     A|218:C(GLU)        
         4.1     A|216:CD(PRO)       
         4.1     B|111:CA(LEU)       
         4.1     A|247:CA(LEU)       
         4.1     B|104:CA(LEU)       
         4.1     B|19:CD(PRO)        
         4.1     A|220:SD(MET)       
         4.1     A|85:O(ASN)         
         4.0     A|111:CA(LEU)       
         4.0     A|215:CA(LEU)       
         4.0     B|20:CA(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
