 
 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       0.536      2712.51       0.575
     ANGL bond angles (degs)        6406       2.000        1.28       0.801      8210.82       1.282
     TORS split-harmonic tors       1049       0.000       23.20       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3178.61       3.030
     TRIG.onal planes (angs)         110       2.000      0.0092       0.459        46.25       0.420
     PLAN general plane (angs)       666       5.000      0.0167       0.836      2328.46       3.496
     BCORrelations (angs*2)         4718      20.000       1.609       0.275      7113.66       1.508
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5126       4.000                             32590.15
     CHIRAL (gelly semiharmon)       584       5.000                                14.10
     SIM similarity restraint for NCS and/or TARGET                               5983.30
     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                           3.10 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         3 bond angles.  Worst is     5.8 sigs    95.27 degs A|186:N=CA=C (HIS)

 Weighted rms      0.0105         1.281  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.678       1.495      -0.183       0.050      -3.663    B|90:CB=CG (PRO)
       1.644       1.506      -0.138       0.039      -3.526    A|187:CB=CG (PRO)
       1.413       1.336      -0.077       0.023      -3.352    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      95.269     111.000      15.731       2.700       5.826    A|186:N=CA=C (HIS)
     135.264     121.700     -13.564       2.500      -5.425    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     134.762     121.700     -13.062       2.500      -5.225    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.646     111.000      13.354       2.700       4.946    B|222:N=CA=C (PHE)
      97.751     111.000      13.249       2.700       4.907    B|218:N=CA=C (GLU)
     133.536     121.700     -11.836       2.500      -4.734    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.080     117.100     -12.980       2.800      -4.636    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.531     111.000      12.469       2.700       4.618    A|86:N=CA=C (ASP)
     137.721     127.000     -10.721       2.400      -4.467    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     129.119     117.100     -12.019       2.800      -4.293    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     113.502     121.100       7.598       1.900       3.999    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     111.856     120.600       8.744       2.200       3.974    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.694     111.000     -10.694       2.700      -3.961    B|86:N=CA=C (ASP)
     122.304     112.100     -10.204       2.600      -3.925    A|87:N=CA=C (PRO)
     125.156     119.300      -5.856       1.500      -3.904    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     131.323     121.700      -9.623       2.500      -3.849    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.121     121.700      -9.421       2.500      -3.768    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.065     121.700      -9.365       2.500      -3.746    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     100.938     111.000      10.062       2.700       3.727    B|155:N=CA=C (TRP)
     116.982     110.600      -6.382       1.800      -3.546    B|89:N=CA=CB (GLU)
     101.443     111.000       9.557       2.700       3.540    A|93:N=CA=C (LEU)
     130.527     121.700      -8.827       2.500      -3.531    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.438     111.000      -9.438       2.700      -3.496    B|122:N=CA=C (LYS)
      98.789     102.600       3.811       1.100       3.464    A|187:N=CA=CB (PRO)
     130.301     121.700      -8.601       2.500      -3.440    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.722     110.200      -6.522       1.900      -3.433    B|215:CB=CA=C (LEU)
     112.893     120.100       7.207       2.100       3.432    B|215:CA=C=O (LEU)
     120.721     110.500     -10.221       3.000      -3.407    B|104:CD1=CG=CD2 (LEU)
     120.882     113.400      -7.482       2.200      -3.401    B|178:CA=CB=CG (GLU)
     120.139     111.000      -9.139       2.700      -3.385    B|186:N=CA=C (HIS)
     121.554     113.100      -8.454       2.500      -3.382    B|88:N=CA=C (GLY)
     119.984     111.000      -8.984       2.700      -3.327    A|239:N=CA=C (ASN)
     119.979     111.000      -8.979       2.700      -3.325    B|239:N=CA=C (ASN)
     116.571     110.600      -5.971       1.800      -3.317    A|9:N=CA=CB (ARG)
     119.954     111.000      -8.954       2.700      -3.316    A|147:N=CA=C (LYS)
     116.370     110.300      -6.070       1.900      -3.195    A|154:N=CA=CB (THR)
     103.885     112.100       8.215       2.600       3.160    A|216:N=CA=C (PRO)
     119.487     111.000      -8.487       2.700      -3.143    B|147:N=CA=C (LYS)
     119.969     111.600      -8.369       2.700      -3.100    B|185:CB=CA=C (THR)
     116.522     110.400      -6.122       2.000      -3.061    B|217:CB=CA=C (GLU)
     116.107     110.600      -5.507       1.800      -3.059    B|9:N=CA=CB (ARG)
     118.792     113.600      -5.192       1.700      -3.054    A|186:CA=CB=CG (HIS)
     104.298     110.400       6.102       2.000       3.051    B|178:CB=CA=C (GLU)
     129.287     121.700      -7.587       2.500      -3.035    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.128     111.800      -6.328       2.100      -3.013    B|184:CG=CD=NE (ARG)
     125.528     117.100      -8.428       2.800      -3.010    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     102.882     111.000       8.118       2.700       3.007    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.733      90.000      87.267      20.000       4.363    B|81:CA=CB=CG=CD1 (PHE)
       8.588      90.000      81.412      20.000       4.071    B|53:CA=CB=CG=CD1 (TRP)
       8.794      90.000      81.206      20.000       4.060    A|81:CA=CB=CG=CD1 (PHE)
       9.231      90.000      80.769      20.000       4.038    A|53:CA=CB=CG=CD1 (TRP)
     119.648      60.000     -59.648      15.000      -3.977    B|220:CA=CB=CG=SD (MET)
      -0.838     -60.000     -59.162      15.000      -3.944    B|12:CA=CB=CG=CD2 (LEU)
    -119.138     -60.000      59.138      15.000       3.943    A|230:N=CA=CB=CG (LYS)
    -121.494    -180.000     -58.506      15.000      -3.900    A|60:N=CA=CB=CG (MET)
    -118.492     -60.000      58.492      15.000       3.899    A|220:N=CA=CB=CG (MET)
    -121.800    -180.000     -58.200      15.000      -3.880    B|208:N=CA=CB=CG (LEU)
      12.492      90.000      77.508      20.000       3.875    A|139:CA=CB=CG=CD1 (TYR)
    -122.108    -180.000     -57.892      15.000      -3.859    B|60:N=CA=CB=CG (MET)
      12.966      90.000      77.034      20.000       3.852    B|139:CA=CB=CG=CD1 (TYR)
    -123.192    -180.000     -56.808      15.000      -3.787    B|287:N=CA=CB=SG (CYS)
     123.532     180.000      56.468      15.000       3.765    B|104:CA=CB=CG=CD2 (LEU)
    -124.353    -180.000     -55.647      15.000      -3.710    A|287:N=CA=CB=SG (CYS)
     115.627      60.000     -55.627      15.000      -3.708    B|217:CA=CB=CG=CD (GLU)
     124.395     180.000      55.605      15.000       3.707    A|122:CA=CB=CG=CD (LYS)
    -124.844    -180.000     -55.156      15.000      -3.677    A|106:CA=CB=CG=CD (LYS)
    -125.564    -180.000     -54.436      15.000      -3.629    B|22:CG=CD=CE=NZ (LYS)
     114.433      60.000     -54.433      15.000      -3.629    B|289:CA=CB=CG=CD2 (LEU)
     114.393      60.000     -54.393      15.000      -3.626    A|289:CA=CB=CG=CD2 (LEU)
    -113.267     -60.000      53.267      15.000       3.551    A|206:CB=CG=CD=CE (LYS)
    -126.804    -180.000     -53.196      15.000      -3.546    B|9:N=CA=CB=CG (ARG)
    -127.199    -180.000     -52.801      15.000      -3.520    B|242:N=CA=CB=CG2 (THR)
    -112.783     -60.000      52.783      15.000       3.519    A|93:CA=CB=CG=CD2 (LEU)
    -127.306    -180.000     -52.694      15.000      -3.513    A|289:N=CA=CB=CG (LEU)
    -127.366    -180.000     -52.634      15.000      -3.509    B|289:N=CA=CB=CG (LEU)
    -112.311     -60.000      52.311      15.000       3.487    B|206:CB=CG=CD=CE (LYS)
     111.925      60.000     -51.925      15.000      -3.462    B|154:N=CA=CB=CG2 (THR)
    -128.230    -180.000     -51.770      15.000      -3.451    B|184:CB=CG=CD=NE (ARG)
     128.286     180.000      51.714      15.000       3.448    A|94:CA=CB=CG=CD (GLU)
    -128.720    -180.000     -51.280      15.000      -3.419    B|20:N=CA=CB=CG (LEU)
     128.816     180.000      51.184      15.000       3.412    A|16:CG=CD=CE=NZ (LYS)
     129.093     180.000      50.907      15.000       3.394    A|111:CA=CB=CG=CD2 (LEU)
    -129.801    -180.000     -50.199      15.000      -3.347    B|58:N=CA=CB=CG (LEU)
    -129.818    -180.000     -50.182      15.000      -3.345    A|275:CA=CB=CG=CD (ARG)
     129.833     180.000      50.167      15.000       3.344    B|111:CA=CB=CG=CD2 (LEU)
    -130.043    -180.000     -49.957      15.000      -3.330    B|275:CA=CB=CG=CD (ARG)
    -109.397     -60.000      49.397      15.000       3.293    A|184:CB=CG=CD=NE (ARG)
      11.045      60.000      48.955      15.000       3.264    B|215:N=CA=CB=CG (LEU)
    -131.588    -180.000     -48.412      15.000      -3.227    A|12:N=CA=CB=CG (LEU)
    -108.235     -60.000      48.235      15.000       3.216    B|181:N=CA=CB=CG (GLU)
    -108.157     -60.000      48.157      15.000       3.210    B|31:N=CA=CB=CG (LEU)
    -132.042    -180.000     -47.958      15.000      -3.197    A|186:N=CA=CB=CG (HIS)
    -132.331    -180.000     -47.669      15.000      -3.178    B|247:CA=CB=CG=CD2 (LEU)
    -132.437    -180.000     -47.563      15.000      -3.171    B|260:N=CA=CB=CG (MET)
    -133.467    -180.000     -46.533      15.000      -3.102    A|184:N=CA=CB=CG (ARG)
    -133.839    -180.000     -46.161      15.000      -3.077    A|122:N=CA=CB=CG (LYS)
    -150.921     -90.000      60.921      20.000       3.046    A|186:CA=CB=CG=ND1 (HIS)
    -134.952    -180.000     -45.048      15.000      -3.003    A|31:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.095       0.020       4.768    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.332       3.270       0.938       0.200       4.692    A|185:C(THR)=A|186:O(HIS)
       3.045       3.860       0.815       0.200       4.077    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.392       3.190       0.798       0.200       3.989    A|186:O(HIS)=A|187:CD(PRO)
       2.732       3.520       0.788       0.200       3.940    B|184:CG=NH1 (ARG)
       2.652       3.440       0.788       0.200       3.940    B|222:O(PHE)=B|223:CB(MET)
       3.110       3.870       0.760       0.200       3.802    B|215:CB(LEU)=B|216:CA(PRO)
       3.134       3.880       0.746       0.200       3.731    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.115       3.860       0.745       0.200       3.727    A|215:CD2(LEU)=A|220:CG(MET)
       2.852       3.590       0.738       0.200       3.691    B|111:CA=CD1 (LEU)
       2.854       3.590       0.736       0.200       3.682    A|111:CA=CD1 (LEU)
       2.731       3.460       0.729       0.200       3.644    B|185:O=CG2 (THR)
       2.825       3.540       0.715       0.200       3.574    B|122:CB=CE (LYS)
       2.731       3.440       0.709       0.200       3.547    A|93:O(LEU)=A|94:CB(GLU)
       2.862       3.570       0.708       0.200       3.538    B|18:CA(VAL)=B|19:CD(PRO)
       2.582       3.270       0.688       0.200       3.439    A|216:C(PRO)=A|217:O(GLU)
       3.134       3.820       0.686       0.200       3.428    A|215:CD2(LEU)=A|220:SD(MET)
       2.872       3.550       0.678       0.200       3.388    B|86:N(ASP)=B|87:CA(PRO)
       2.797       3.470       0.673       0.200       3.363    B|218:O(GLU)=B|219:CB(THR)
       3.183       3.840       0.657       0.200       3.283    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.387       3.040       0.653       0.200       3.264    A|216:O(PRO)=A|217:O(GLU)
       2.939       3.590       0.651       0.200       3.254    B|31:CA=CD2 (LEU)
       2.940       3.590       0.650       0.200       3.250    A|289:CA=CD1 (LEU)
       2.625       3.270       0.645       0.200       3.224    A|86:O(ASP)=A|87:C(PRO)
       2.948       3.590       0.642       0.200       3.211    B|289:CA=CD1 (LEU)
       2.932       3.570       0.638       0.200       3.189    A|86:CA(ASP)=A|87:CD(PRO)
       2.411       3.040       0.629       0.200       3.145    B|185:O(THR)=B|186:O(HIS)
       2.963       3.590       0.627       0.200       3.137    B|12:CA=CD2 (LEU)
       3.257       3.880       0.623       0.200       3.114    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.971       3.590       0.619       0.200       3.095    A|31:CA=CD1 (LEU)
       2.976       3.590       0.614       0.200       3.072    B|104:CA=CD1 (LEU)
       2.776       3.390       0.614       0.200       3.071    B|57:C=CG2 (ILE)
       2.206       2.820       0.614       0.200       3.069    A|217:O(GLU)=A|219:N(THR)
       2.432       3.040       0.608       0.200       3.041    A|185:O(THR)=A|186:O(HIS)
       2.987       3.590       0.603       0.200       3.017    B|208:CA=CD1 (LEU)
       2.988       3.590       0.602       0.200       3.011    A|247:CA=CD2 (LEU)
       2.968       3.570       0.602       0.200       3.011    B|109:CA(LEU)=B|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            6 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)
             6.67                B|178:O (GLU)        
             5.52                B|207:CG1 (ILE)      
             5.30                A|183:OG (SER)       
             4.69                B|207:O (ILE)        
             4.52                A|156:N (ASP)        
             4.47                B|156:N (ASP)        
             4.39                B|207:CD1 (ILE)      
             4.17                B|178:CB (GLU)       
             4.06                A|7:C (THR)          
             3.99                A|7:O (THR)          
             3.81                A|183:CB (SER)       
             3.64                B|207:CB (ILE)       
             3.42                B|178:C (GLU)        
             3.20                B|92:CA (GLY)        
             3.19                B|207:C (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
            97.21                A|35:CG (GLN)        
            97.21                B|35:CG (GLN)        
            94.93                A|154:CG2 (THR)      
            94.93                B|154:CG2 (THR)      
            90.03                B|35:OE1 (GLN)       
            90.03                A|35:OE1 (GLN)       
            88.69                B|104:CD1 (LEU)      
            88.69                A|104:CD1 (LEU)      
            88.07                A|177:NE2 (GLN)      
            88.07                B|177:NE2 (GLN)      
            87.60                B|234:CD (LYS)       
            87.60                A|234:CD (LYS)       
            86.33                A|177:OE1 (GLN)      
            86.33                B|177:OE1 (GLN)      
            86.17                A|104:CD2 (LEU)      
            86.17                B|104:CD2 (LEU)      
            84.84                B|154:OG1 (THR)      
            84.84                A|154:OG1 (THR)      
            84.72                A|260:CG (MET)       
            84.72                B|260:CG (MET)       
            83.64                B|26:OE2 (GLU)       
            83.64                A|26:OE2 (GLU)       
            83.01                B|22:CG (LYS)        
            83.01                A|22:CG (LYS)        
            81.12                B|234:CG (LYS)       
            81.12                A|234:CG (LYS)       
            80.68                A|260:CE (MET)       
            80.68                B|260:CE (MET)       
            76.53                B|26:OE1 (GLU)       
            76.53                A|26:OE1 (GLU)       
            72.35                A|35:NE2 (GLN)       
            72.35                B|35:NE2 (GLN)       
            70.71                A|22:CD (LYS)        
            70.71                B|22:CD (LYS)        
            70.54                B|178:OE2 (GLU)      
            64.57                B|178:CD (GLU)       
            61.02                A|23:CE1 (TYR)       
            61.02                B|23:CE1 (TYR)       
            60.20                B|234:CE (LYS)       
            60.20                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.819
        14.7     A|186:O(HIS)        
        13.5     A|186:C(HIS)        
        10.9     A|217:O(GLU)        
        10.5     A|187:CD(PRO)       
        10.1     A|187:N(PRO)        
         9.6     A|186:CA(HIS)       
         8.8     A|86:CA(ASP)        
         8.6     A|185:C(THR)        
         8.2     A|215:CD2(LEU)      
         8.0     A|187:CA(PRO)       
         7.6     A|186:N(HIS)        
         7.5     B|186:CA(HIS)       
         7.3     A|86:N(ASP)         
         7.3     B|155:C(TRP)        
         7.2     B|215:CA(LEU)       
         7.0     B|222:O(PHE)        
         6.9     B|215:CB(LEU)       
         6.9     A|247:CD2(LEU)      
         6.9     B|187:CA(PRO)       
         6.7     A|85:C(ASN)         
         6.6     B|186:C(HIS)        
         6.6     A|10:C(PRO)         
         6.3     A|90:CG(PRO)        
         6.3     A|109:CA(LEU)       
         6.3     A|87:CA(PRO)        
         6.2     B|10:C(PRO)         
         6.1     A|89:CG(GLU)        
         6.1     B|86:CA(ASP)        
         6.1     A|86:O(ASP)         
         6.0     B|215:C(LEU)        
         6.0     A|87:CB(PRO)        
         5.9     B|187:N(PRO)        
         5.8     A|185:O(THR)        
         5.8     A|10:CA(PRO)        
         5.7     A|87:C(PRO)         
         5.6     A|86:OD1(ASP)       
         5.6     B|184:CG(ARG)       
         5.5     A|93:O(LEU)         
         5.5     A|187:C(PRO)        
         5.4     B|87:CA(PRO)        
         5.4     B|86:N(ASP)         
         5.4     B|185:O(THR)        
         5.4     A|94:CB(GLU)        
         5.2     B|10:CA(PRO)        
         5.2     A|11:C(PRO)         
         5.1     B|90:CD(PRO)        
         5.1     A|90:C(PRO)         
         5.1     A|9:CA(ARG)         
         5.0     B|223:CB(MET)       
         5.0     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     A|90:CA(PRO)        
         4.9     A|216:O(PRO)        
         4.9     A|58:CD2(LEU)       
         4.8     B|122:CB(LYS)       
         4.8     B|12:CA(LEU)        
         4.8     B|222:C(PHE)        
         4.8     A|90:O(PRO)         
         4.8     B|216:CA(PRO)       
         4.7     B|243:CG1(VAL)      
         4.7     A|91:C(SER)         
         4.7     B|9:CA(ARG)         
         4.7     B|156:N(ASP)        
         4.7     A|216:C(PRO)        
         4.7     B|104:CD1(LEU)      
         4.6     A|93:C(LEU)         
         4.6     B|86:C(ASP)         
         4.6     A|219:N(THR)        
         4.6     A|91:O(SER)         
         4.5     B|155:CA(TRP)       
         4.5     B|218:N(GLU)        
         4.5     B|186:O(HIS)        
         4.5     B|156:CA(ASP)       
         4.4     A|218:C(GLU)        
         4.4     B|90:CA(PRO)        
         4.4     B|85:CA(ASN)        
         4.4     A|86:C(ASP)         
         4.4     B|89:CA(GLU)        
         4.4     B|218:O(GLU)        
         4.4     B|186:N(HIS)        
         4.4     A|85:O(ASN)         
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|90:C(PRO)         
         4.2     B|9:O(ARG)          
         4.2     B|101:CA(PRO)       
         4.2     A|11:N(PRO)         
         4.2     B|187:CD(PRO)       
         4.1     A|216:CD(PRO)       
         4.1     A|207:CG2(ILE)      
         4.1     A|220:SD(MET)       
         4.1     B|111:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     A|215:CA(LEU)       
         4.1     A|247:CA(LEU)       
         4.0     B|18:CA(VAL)        
         4.0     A|84:C(VAL)         
         4.0     A|89:CB(GLU)        
         4.0     B|219:CB(THR)       
         4.0     A|111: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)
