 
 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       0.537      2724.80       0.578
     ANGL bond angles (degs)        6406       2.000        1.28       0.800      8209.75       1.282
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3179.70       3.031
     TRIG.onal planes (angs)         110       2.000      0.0092       0.462        46.88       0.426
     PLAN general plane (angs)       666       5.000      0.0167       0.837      2330.26       3.499
     BCORrelations (angs*2)         4718      20.000       1.611       0.275      7130.33       1.511
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5124       4.000                             32539.05
     CHIRAL (gelly semiharmon)       584       5.000                                13.47
     SIM similarity restraint for NCS and/or TARGET                               5984.10
     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     5.7 sigs    95.69 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
       1.682       1.495      -0.187       0.050      -3.734    B|90:CB=CG (PRO)
       1.641       1.506      -0.135       0.039      -3.452    A|187:CB=CG (PRO)
       1.412       1.336      -0.076       0.023      -3.314    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      95.692     111.000      15.308       2.700       5.670    A|186:N=CA=C (HIS)
     135.282     121.700     -13.582       2.500      -5.433    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     134.489     121.700     -12.789       2.500      -5.116    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.673     111.000      13.327       2.700       4.936    B|222:N=CA=C (PHE)
      97.850     111.000      13.150       2.700       4.870    B|218:N=CA=C (GLU)
     130.298     117.100     -13.198       2.800      -4.714    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     133.365     121.700     -11.665       2.500      -4.666    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.430     111.000      12.570       2.700       4.655    A|86:N=CA=C (ASP)
     137.826     127.000     -10.826       2.400      -4.511    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     129.066     117.100     -11.966       2.800      -4.274    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     111.740     120.600       8.860       2.200       4.027    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     113.556     121.100       7.544       1.900       3.970    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.384     112.100     -10.284       2.600      -3.955    A|87:N=CA=C (PRO)
     121.398     111.000     -10.398       2.700      -3.851    B|86:N=CA=C (ASP)
     131.194     121.700      -9.494       2.500      -3.798    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     124.971     119.300      -5.671       1.500      -3.781    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     131.126     121.700      -9.426       2.500      -3.771    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.061     121.700      -9.361       2.500      -3.745    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     100.997     111.000      10.003       2.700       3.705    B|155:N=CA=C (TRP)
     101.418     111.000       9.582       2.700       3.549    A|93:N=CA=C (LEU)
     130.542     121.700      -8.842       2.500      -3.537    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
      98.714     102.600       3.886       1.100       3.533    A|187:N=CA=CB (PRO)
     116.930     110.600      -6.330       1.800      -3.516    B|89:N=CA=CB (GLU)
     120.416     111.000      -9.416       2.700      -3.487    B|186:N=CA=C (HIS)
     130.345     121.700      -8.645       2.500      -3.458    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.336     111.000      -9.336       2.700      -3.458    B|122:N=CA=C (LYS)
     112.854     120.100       7.246       2.100       3.451    B|215:CA=C=O (LEU)
     120.928     113.400      -7.528       2.200      -3.422    B|178:CA=CB=CG (GLU)
     120.684     110.500     -10.184       3.000      -3.395    B|104:CD1=CG=CD2 (LEU)
     116.559     110.200      -6.359       1.900      -3.347    B|215:CB=CA=C (LEU)
     120.020     111.000      -9.020       2.700      -3.341    A|239:N=CA=C (ASN)
     120.019     111.000      -9.019       2.700      -3.340    B|239:N=CA=C (ASN)
     119.995     111.000      -8.995       2.700      -3.332    A|147:N=CA=C (LYS)
     121.420     113.100      -8.320       2.500      -3.328    B|88:N=CA=C (GLY)
     116.518     110.600      -5.918       1.800      -3.288    A|9:N=CA=CB (ARG)
     116.375     110.300      -6.075       1.900      -3.197    A|154:N=CA=CB (THR)
     120.136     111.600      -8.536       2.700      -3.162    B|185:CB=CA=C (THR)
     119.509     111.000      -8.509       2.700      -3.151    B|147:N=CA=C (LYS)
     103.920     112.100       8.180       2.600       3.146    A|216:N=CA=C (PRO)
     118.934     113.600      -5.334       1.700      -3.137    A|186:CA=CB=CG (HIS)
     125.782     117.100      -8.682       2.800      -3.101    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     116.136     110.600      -5.536       1.800      -3.076    B|9:N=CA=CB (ARG)
     104.287     110.400       6.113       2.000       3.057    B|178:CB=CA=C (GLU)
     129.255     121.700      -7.555       2.500      -3.022    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.886     111.000       8.114       2.700       3.005    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.689      90.000      87.311      20.000       4.366    B|81:CA=CB=CG=CD1 (PHE)
       8.556      90.000      81.444      20.000       4.072    B|53:CA=CB=CG=CD1 (TRP)
       8.821      90.000      81.179      20.000       4.059    A|81:CA=CB=CG=CD1 (PHE)
       9.193      90.000      80.807      20.000       4.040    A|53:CA=CB=CG=CD1 (TRP)
    -119.607     -60.000      59.607      15.000       3.974    A|230:N=CA=CB=CG (LYS)
     119.471      60.000     -59.471      15.000      -3.965    B|220:CA=CB=CG=SD (MET)
    -121.171    -180.000     -58.829      15.000      -3.922    B|208:N=CA=CB=CG (LEU)
    -121.304    -180.000     -58.696      15.000      -3.913    A|60:N=CA=CB=CG (MET)
    -118.635     -60.000      58.635      15.000       3.909    A|220:N=CA=CB=CG (MET)
    -121.873    -180.000     -58.127      15.000      -3.875    B|60:N=CA=CB=CG (MET)
      12.514      90.000      77.486      20.000       3.874    A|139:CA=CB=CG=CD1 (TYR)
      -1.890     -60.000     -58.110      15.000      -3.874    B|12:CA=CB=CG=CD2 (LEU)
      12.992      90.000      77.008      20.000       3.850    B|139:CA=CB=CG=CD1 (TYR)
    -123.236    -180.000     -56.764      15.000      -3.784    B|287:N=CA=CB=SG (CYS)
     123.335     180.000      56.665      15.000       3.778    B|104:CA=CB=CG=CD2 (LEU)
     124.100     180.000      55.900      15.000       3.727    A|122:CA=CB=CG=CD (LYS)
    -124.352    -180.000     -55.648      15.000      -3.710    A|287:N=CA=CB=SG (CYS)
    -124.902    -180.000     -55.098      15.000      -3.673    A|106:CA=CB=CG=CD (LYS)
     114.722      60.000     -54.722      15.000      -3.648    B|217:CA=CB=CG=CD (GLU)
     114.369      60.000     -54.369      15.000      -3.625    B|289:CA=CB=CG=CD2 (LEU)
     114.368      60.000     -54.368      15.000      -3.625    A|289:CA=CB=CG=CD2 (LEU)
    -125.817    -180.000     -54.183      15.000      -3.612    B|22:CG=CD=CE=NZ (LYS)
    -126.518    -180.000     -53.482      15.000      -3.565    B|9:N=CA=CB=CG (ARG)
    -113.174     -60.000      53.174      15.000       3.545    A|206:CB=CG=CD=CE (LYS)
    -127.150    -180.000     -52.850      15.000      -3.523    B|242:N=CA=CB=CG2 (THR)
    -112.695     -60.000      52.695      15.000       3.513    A|93:CA=CB=CG=CD2 (LEU)
    -127.354    -180.000     -52.646      15.000      -3.510    A|289:N=CA=CB=CG (LEU)
    -127.443    -180.000     -52.557      15.000      -3.504    B|289:N=CA=CB=CG (LEU)
    -112.249     -60.000      52.249      15.000       3.483    B|206:CB=CG=CD=CE (LYS)
     111.890      60.000     -51.890      15.000      -3.459    B|154:N=CA=CB=CG2 (THR)
     128.120     180.000      51.880      15.000       3.459    A|94:CA=CB=CG=CD (GLU)
    -128.214    -180.000     -51.786      15.000      -3.452    B|20:N=CA=CB=CG (LEU)
     128.633     180.000      51.367      15.000       3.424    A|16:CG=CD=CE=NZ (LYS)
    -128.770    -180.000     -51.230      15.000      -3.415    B|184:CB=CG=CD=NE (ARG)
    -128.963    -180.000     -51.037      15.000      -3.402    B|58:N=CA=CB=CG (LEU)
     129.173     180.000      50.827      15.000       3.388    A|111:CA=CB=CG=CD2 (LEU)
    -129.753    -180.000     -50.247      15.000      -3.350    A|275:CA=CB=CG=CD (ARG)
     129.897     180.000      50.103      15.000       3.340    B|111:CA=CB=CG=CD2 (LEU)
    -129.897    -180.000     -50.103      15.000      -3.340    B|275:CA=CB=CG=CD (ARG)
    -109.372     -60.000      49.372      15.000       3.291    A|184:CB=CG=CD=NE (ARG)
      11.024      60.000      48.976      15.000       3.265    B|215:N=CA=CB=CG (LEU)
    -108.365     -60.000      48.365      15.000       3.224    B|31:N=CA=CB=CG (LEU)
    -131.643    -180.000     -48.357      15.000      -3.224    A|12:N=CA=CB=CG (LEU)
    -131.792    -180.000     -48.208      15.000      -3.214    B|247:CA=CB=CG=CD2 (LEU)
    -108.130     -60.000      48.130      15.000       3.209    B|181:N=CA=CB=CG (GLU)
    -131.875    -180.000     -48.125      15.000      -3.208    A|186:N=CA=CB=CG (HIS)
    -132.279    -180.000     -47.721      15.000      -3.181    B|260:N=CA=CB=CG (MET)
    -133.493    -180.000     -46.507      15.000      -3.100    A|184:N=CA=CB=CG (ARG)
    -133.630    -180.000     -46.370      15.000      -3.091    A|122:N=CA=CB=CG (LYS)
    -150.852     -90.000      60.852      20.000       3.043    A|186:CA=CB=CG=ND1 (HIS)
    -134.474    -180.000     -45.526      15.000      -3.035    A|31:N=CA=CB=CG (LEU)
     134.897     180.000      45.103      15.000       3.007    B|223:CB=CG=SD=CE (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.095       0.020       4.742    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
       2.336       3.270       0.934       0.200       4.669    A|185:C(THR)=A|186:O(HIS)
       3.055       3.860       0.805       0.200       4.024    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.391       3.190       0.799       0.200       3.996    A|186:O(HIS)=A|187:CD(PRO)
       2.735       3.520       0.785       0.200       3.927    B|184:CG=NH1 (ARG)
       2.657       3.440       0.783       0.200       3.915    B|222:O(PHE)=B|223:CB(MET)
       3.111       3.870       0.759       0.200       3.797    B|215:CB(LEU)=B|216:CA(PRO)
       3.118       3.860       0.742       0.200       3.710    A|215:CD2(LEU)=A|220:CG(MET)
       2.852       3.590       0.738       0.200       3.689    B|111:CA=CD1 (LEU)
       2.853       3.590       0.737       0.200       3.686    A|111:CA=CD1 (LEU)
       3.147       3.880       0.733       0.200       3.667    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.736       3.460       0.724       0.200       3.621    B|185:O=CG2 (THR)
       2.825       3.540       0.715       0.200       3.574    B|122:CB=CE (LYS)
       2.856       3.570       0.714       0.200       3.570    B|18:CA(VAL)=B|19:CD(PRO)
       2.732       3.440       0.708       0.200       3.542    A|93:O(LEU)=A|94:CB(GLU)
       2.583       3.270       0.687       0.200       3.436    A|216:C(PRO)=A|217:O(GLU)
       3.135       3.820       0.685       0.200       3.424    A|215:CD2(LEU)=A|220:SD(MET)
       2.877       3.550       0.673       0.200       3.366    B|86:N(ASP)=B|87:CA(PRO)
       2.800       3.470       0.670       0.200       3.350    B|218:O(GLU)=B|219:CB(THR)
       2.939       3.590       0.651       0.200       3.253    A|289:CA=CD1 (LEU)
       2.940       3.590       0.650       0.200       3.249    B|31:CA=CD2 (LEU)
       2.624       3.270       0.646       0.200       3.228    A|86:O(ASP)=A|87:C(PRO)
       3.196       3.840       0.644       0.200       3.218    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.948       3.590       0.642       0.200       3.210    B|289:CA=CD1 (LEU)
       2.399       3.040       0.641       0.200       3.203    A|216:O(PRO)=A|217:O(GLU)
       2.935       3.570       0.635       0.200       3.176    A|86:CA(ASP)=A|87:CD(PRO)
       2.961       3.590       0.629       0.200       3.146    B|12:CA=CD2 (LEU)
       3.258       3.880       0.622       0.200       3.111    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.968       3.590       0.622       0.200       3.108    A|31:CA=CD1 (LEU)
       2.420       3.040       0.620       0.200       3.101    B|185:O(THR)=B|186:O(HIS)
       2.975       3.590       0.615       0.200       3.075    B|104:CA=CD1 (LEU)
       2.428       3.040       0.612       0.200       3.061    A|185:O(THR)=A|186:O(HIS)
       2.209       2.820       0.611       0.200       3.054    A|217:O(GLU)=A|219:N(THR)
       2.782       3.390       0.608       0.200       3.040    B|57:C=CG2 (ILE)
       2.987       3.590       0.603       0.200       3.017    B|208:CA=CD1 (LEU)
       2.968       3.570       0.602       0.200       3.009    B|109:CA(LEU)=B|110:CD(PRO)
 

  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)
             6.71                B|178:O (GLU)        
             5.54                B|207:CG1 (ILE)      
             5.31                A|183:OG (SER)       
             4.73                B|207:O (ILE)        
             4.54                A|156:N (ASP)        
             4.48                B|156:N (ASP)        
             4.38                B|207:CD1 (ILE)      
             4.16                B|178:CB (GLU)       
             4.08                A|7:C (THR)          
             3.94                A|7:O (THR)          
             3.80                A|183:CB (SER)       
             3.66                B|207:CB (ILE)       
             3.38                B|178:C (GLU)        
             3.23                B|207:C (ILE)        
             3.17                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
            97.22                B|35:CG (GLN)        
            97.22                A|35:CG (GLN)        
            94.92                A|154:CG2 (THR)      
            94.92                B|154:CG2 (THR)      
            89.93                B|35:OE1 (GLN)       
            89.93                A|35:OE1 (GLN)       
            88.69                B|104:CD1 (LEU)      
            88.69                A|104:CD1 (LEU)      
            88.06                B|177:NE2 (GLN)      
            88.06                A|177:NE2 (GLN)      
            87.60                B|234:CD (LYS)       
            87.60                A|234:CD (LYS)       
            86.34                A|177:OE1 (GLN)      
            86.34                B|177:OE1 (GLN)      
            86.15                B|104:CD2 (LEU)      
            86.15                A|104:CD2 (LEU)      
            84.83                A|154:OG1 (THR)      
            84.83                B|154:OG1 (THR)      
            84.67                B|260:CG (MET)       
            84.67                A|260:CG (MET)       
            83.65                B|26:OE2 (GLU)       
            83.65                A|26:OE2 (GLU)       
            82.92                B|22:CG (LYS)        
            82.92                A|22:CG (LYS)        
            81.00                A|234:CG (LYS)       
            81.00                B|234:CG (LYS)       
            80.87                A|260:CE (MET)       
            80.87                B|260:CE (MET)       
            76.53                B|26:OE1 (GLU)       
            76.53                A|26:OE1 (GLU)       
            72.37                A|35:NE2 (GLN)       
            72.37                B|35:NE2 (GLN)       
            70.91                B|22:CD (LYS)        
            70.91                A|22:CD (LYS)        
            70.52                B|178:OE2 (GLU)      
            64.43                B|178:CD (GLU)       
            60.82                A|23:CE1 (TYR)       
            60.82                B|23:CE1 (TYR)       
            60.19                B|234:CE (LYS)       
            60.19                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.813
        14.6     A|186:O(HIS)        
        13.4     A|186:C(HIS)        
        10.8     A|217:O(GLU)        
        10.4     A|187:CD(PRO)       
        10.1     A|187:N(PRO)        
         9.5     A|186:CA(HIS)       
         8.7     A|86:CA(ASP)        
         8.5     A|185:C(THR)        
         8.1     A|215:CD2(LEU)      
         8.0     A|187:CA(PRO)       
         7.6     B|186:CA(HIS)       
         7.4     A|186:N(HIS)        
         7.3     B|215:CA(LEU)       
         7.3     B|155:C(TRP)        
         7.2     A|86:N(ASP)         
         6.9     B|222:O(PHE)        
         6.9     B|187:CA(PRO)       
         6.8     B|215:CB(LEU)       
         6.8     A|247:CD2(LEU)      
         6.6     B|186:C(HIS)        
         6.6     A|85:C(ASN)         
         6.6     A|10:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.3     A|87:CA(PRO)        
         6.2     B|86:CA(ASP)        
         6.2     A|90:CG(PRO)        
         6.2     B|10:C(PRO)         
         6.1     A|86:O(ASP)         
         6.1     A|89:CG(GLU)        
         6.0     B|187:N(PRO)        
         6.0     B|215:C(LEU)        
         5.9     A|87:CB(PRO)        
         5.8     A|185:O(THR)        
         5.8     A|10:CA(PRO)        
         5.7     A|87:C(PRO)         
         5.7     A|86:OD1(ASP)       
         5.5     B|184:CG(ARG)       
         5.5     A|93:O(LEU)         
         5.4     A|94:CB(GLU)        
         5.4     A|187:C(PRO)        
         5.3     B|87:CA(PRO)        
         5.3     B|185:O(THR)        
         5.2     B|86:N(ASP)         
         5.2     A|11:C(PRO)         
         5.2     B|90:CD(PRO)        
         5.1     A|11:CA(PRO)        
         5.1     B|10:CA(PRO)        
         5.0     A|9:CA(ARG)         
         5.0     A|90:C(PRO)         
         5.0     B|223:CB(MET)       
         5.0     B|109:CA(LEU)       
         4.9     A|90:CA(PRO)        
         4.9     B|12:CA(LEU)        
         4.9     B|122:CB(LYS)       
         4.8     B|222:C(PHE)        
         4.8     A|216:O(PRO)        
         4.7     A|58:CD2(LEU)       
         4.7     B|86:C(ASP)         
         4.7     A|90:O(PRO)         
         4.7     B|156:N(ASP)        
         4.7     B|9:CA(ARG)         
         4.7     B|216:CA(PRO)       
         4.7     B|243:CG1(VAL)      
         4.7     A|93:C(LEU)         
         4.6     B|104:CD1(LEU)      
         4.6     A|216:C(PRO)        
         4.6     A|91:C(SER)         
         4.6     A|219:N(THR)        
         4.5     B|155:CA(TRP)       
         4.5     A|91:O(SER)         
         4.5     A|86:C(ASP)         
         4.5     B|218:N(GLU)        
         4.5     B|186:O(HIS)        
         4.5     B|156:CA(ASP)       
         4.5     B|85:CA(ASN)        
         4.4     B|186:N(HIS)        
         4.4     B|90:CA(PRO)        
         4.4     B|218:O(GLU)        
         4.4     B|90:C(PRO)         
         4.3     A|218:C(GLU)        
         4.3     A|85:O(ASN)         
         4.3     B|89:CA(GLU)        
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|101:CA(PRO)       
         4.2     A|11:N(PRO)         
         4.2     B|9:O(ARG)          
         4.2     A|207:CG2(ILE)      
         4.2     B|187:CD(PRO)       
         4.1     A|216:CD(PRO)       
         4.1     A|220:SD(MET)       
         4.1     B|111:CA(LEU)       
         4.1     B|18:CA(VAL)        
         4.1     A|89:CB(GLU)        
         4.1     A|215:CA(LEU)       
         4.0     A|247:CA(LEU)       
         4.0     B|122:N(LYS)        
         4.0     B|104:CA(LEU)       
         4.0     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
