 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.533      2681.34       0.568
     ANGL bond angles (degs)        6406       2.000        1.26       0.788      7951.12       1.241
     TORS split-harmonic tors       1049       0.000       23.34       1.492         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.34                  3190.38       3.041
     TRIG.onal planes (angs)         110       2.000      0.0088       0.439        42.34       0.385
     PLAN general plane (angs)       666       5.000      0.0160       0.801      2138.58       3.211
     BCORrelations (angs*2)         4718      20.000       1.566       0.267      6741.50       1.429
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             31310.78
     CHIRAL (gelly semiharmon)       584       5.000                                 7.78
     SIM similarity restraint for NCS and/or TARGET                              10283.84
     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                           2.99 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.4 sigs   135.22 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.261  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.662       1.506      -0.156       0.039      -3.992    A|187:CB=CG (PRO)
       1.585       1.524      -0.061       0.020      -3.047    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.225     121.700     -13.525       2.500      -5.410    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.597     121.700     -11.897       2.500      -4.759    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.691     111.000      12.309       2.700       4.559    B|222:N=CA=C (PHE)
      99.378     111.000      11.622       2.700       4.305    A|86:N=CA=C (ASP)
      99.423     111.000      11.577       2.700       4.288    A|186:N=CA=C (HIS)
      99.620     111.000      11.380       2.700       4.215    B|218:N=CA=C (GLU)
     136.761     127.000      -9.761       2.400      -4.067    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.790     121.700     -10.090       2.500      -4.036    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.039     111.600     -10.439       2.700      -3.866    B|185:CB=CA=C (THR)
     131.108     121.700      -9.408       2.500      -3.763    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.948     121.700      -9.248       2.500      -3.699    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     127.458     117.100     -10.358       2.800      -3.699    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.901     121.700      -9.201       2.500      -3.680    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.535     110.500     -11.035       3.000      -3.678    B|104:CD1=CG=CD2 (LEU)
     101.170     111.000       9.830       2.700       3.641    B|155:N=CA=C (TRP)
     130.790     121.700      -9.090       2.500      -3.636    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.461     115.300      -8.161       2.300      -3.548    B|215:CA=CB=CG (LEU)
      99.869     110.500      10.631       3.000       3.544    B|247:CD1=CG=CD2 (LEU)
     114.449     121.100       6.651       1.900       3.501    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.303     121.700      -8.603       2.500      -3.441    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.177     111.000      -9.177       2.700      -3.399    B|239:N=CA=C (ASN)
     116.714     110.600      -6.114       1.800      -3.397    A|9:N=CA=CB (ARG)
     101.831     111.000       9.169       2.700       3.396    A|93:N=CA=C (LEU)
     120.125     111.000      -9.125       2.700      -3.380    A|239:N=CA=C (ASN)
     119.986     111.000      -8.986       2.700      -3.328    A|147:N=CA=C (LYS)
     113.412     120.600       7.188       2.200       3.267    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     119.813     111.000      -8.813       2.700      -3.264    B|86:N=CA=C (ASP)
     120.583     112.100      -8.483       2.600      -3.263    A|87:N=CA=C (PRO)
     126.232     117.100      -9.132       2.800      -3.262    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     121.250     113.100      -8.150       2.500      -3.260    B|88:N=CA=C (GLY)
     120.453     113.400      -7.053       2.200      -3.206    B|178:CA=CB=CG (GLU)
     116.389     110.300      -6.089       1.900      -3.205    A|154:N=CA=CB (THR)
     102.380     111.000       8.620       2.700       3.193    B|223:N=CA=C (MET)
     119.576     111.000      -8.576       2.700      -3.176    B|122:N=CA=C (LYS)
     116.375     111.000      -5.375       1.700      -3.162    A|28:CB=CG=CD2 (LEU)
     122.520     115.300      -7.220       2.300      -3.139    B|247:CA=CB=CG (LEU)
     116.663     110.400      -6.263       2.000      -3.132    B|89:CB=CA=C (GLU)
     129.468     121.700      -7.768       2.500      -3.107    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.155     111.700      -6.455       2.100      -3.074    A|87:CB=CA=C (PRO)
     104.276     110.400       6.124       2.000       3.062    B|178:CB=CA=C (GLU)
     119.187     111.000      -8.187       2.700      -3.032    B|292:N=CA=C (ARG)
     116.056     110.600      -5.456       1.800      -3.031    B|156:N=CA=CB (ASP)
     102.848     111.000       8.152       2.700       3.019    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.523      90.000      87.477      20.000       4.374    B|81:CA=CB=CG=CD1 (PHE)
       8.005      90.000      81.995      20.000       4.100    B|53:CA=CB=CG=CD1 (TRP)
       8.344      90.000      81.656      20.000       4.083    A|81:CA=CB=CG=CD1 (PHE)
       9.346      90.000      80.654      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
    -120.020    -180.000     -59.980      15.000      -3.999    B|60:N=CA=CB=CG (MET)
    -120.507    -180.000     -59.493      15.000      -3.966    A|220:N=CA=CB=CG (MET)
    -119.427     -60.000      59.427      15.000       3.962    A|60:N=CA=CB=CG (MET)
    -120.649    -180.000     -59.351      15.000      -3.957    B|58:N=CA=CB=CG (LEU)
     120.873     180.000      59.127      15.000       3.942    B|220:CA=CB=CG=SD (MET)
     118.564      60.000     -58.564      15.000      -3.904    B|289:CA=CB=CG=CD2 (LEU)
      11.999      90.000      78.001      20.000       3.900    A|139:CA=CB=CG=CD1 (TYR)
       1.564      60.000      58.436      15.000       3.896    A|247:N=CA=CB=CG (LEU)
     118.314      60.000     -58.314      15.000      -3.888    A|289:CA=CB=CG=CD2 (LEU)
      12.763      90.000      77.237      20.000       3.862    B|139:CA=CB=CG=CD1 (TYR)
    -117.462     -60.000      57.462      15.000       3.831    B|208:N=CA=CB=CG (LEU)
    -122.596    -180.000     -57.404      15.000      -3.827    B|31:N=CA=CB=CG (LEU)
    -117.218     -60.000      57.218      15.000       3.815    A|93:CA=CB=CG=CD2 (LEU)
    -122.954    -180.000     -57.046      15.000      -3.803    B|20:N=CA=CB=CG (LEU)
     117.014      60.000     -57.014      15.000      -3.801    A|122:CA=CB=CG=CD (LYS)
     123.287     180.000      56.713      15.000       3.781    A|22:CB=CG=CD=CE (LYS)
     123.532     180.000      56.468      15.000       3.765    A|94:CA=CB=CG=CD (GLU)
    -123.738    -180.000     -56.262      15.000      -3.751    A|31:N=CA=CB=CG (LEU)
    -123.856    -180.000     -56.144      15.000      -3.743    B|287:N=CA=CB=SG (CYS)
    -125.207    -180.000     -54.793      15.000      -3.653    A|287:N=CA=CB=SG (CYS)
     125.633     180.000      54.367      15.000       3.624    B|104:CA=CB=CG=CD2 (LEU)
    -126.088    -180.000     -53.912      15.000      -3.594    B|242:N=CA=CB=CG2 (THR)
    -126.501    -180.000     -53.499      15.000      -3.567    A|58:N=CA=CB=CG (LEU)
    -127.499    -180.000     -52.501      15.000      -3.500    B|22:CG=CD=CE=NZ (LYS)
    -127.515    -180.000     -52.485      15.000      -3.499    A|122:N=CA=CB=CG (LYS)
       7.755      60.000      52.245      15.000       3.483    B|215:N=CA=CB=CG (LEU)
     127.971     180.000      52.029      15.000       3.469    A|16:CG=CD=CE=NZ (LYS)
    -128.007    -180.000     -51.993      15.000      -3.466    A|275:CA=CB=CG=CD (ARG)
    -128.189    -180.000     -51.811      15.000      -3.454    B|275:CA=CB=CG=CD (ARG)
     128.337     180.000      51.663      15.000       3.444    A|204:CA=CB=CG1=CD1 (ILE)
    -128.605    -180.000     -51.395      15.000      -3.426    A|106:CA=CB=CG=CD (LYS)
    -111.063     -60.000      51.063      15.000       3.404    A|206:CB=CG=CD=CE (LYS)
     129.072     180.000      50.928      15.000       3.395    A|111:CA=CB=CG=CD2 (LEU)
     129.655     180.000      50.345      15.000       3.356    B|111:CA=CB=CG=CD2 (LEU)
    -110.127     -60.000      50.127      15.000       3.342    B|206:CB=CG=CD=CE (LYS)
    -130.390    -180.000     -49.610      15.000      -3.307    A|289:N=CA=CB=CG (LEU)
     109.594      60.000     -49.594      15.000      -3.306    B|154:N=CA=CB=CG2 (THR)
    -130.649    -180.000     -49.351      15.000      -3.290    B|289:N=CA=CB=CG (LEU)
     109.202      60.000     -49.202      15.000      -3.280    A|201:CG=CD=CE=NZ (LYS)
    -130.966    -180.000     -49.034      15.000      -3.269    B|9:N=CA=CB=CG (ARG)
     131.011     180.000      48.989      15.000       3.266    B|223:CB=CG=SD=CE (MET)
     108.537      60.000     -48.537      15.000      -3.236    B|201:CG=CD=CE=NZ (LYS)
    -132.125    -180.000     -47.875      15.000      -3.192    A|186:N=CA=CB=CG (HIS)
    -132.143    -180.000     -47.857      15.000      -3.190    A|12:N=CA=CB=CG (LEU)
    -132.730    -180.000     -47.270      15.000      -3.151    B|260:N=CA=CB=CG (MET)
     105.988      60.000     -45.988      15.000      -3.066    B|217:CA=CB=CG=CD (GLU)
    -105.891     -60.000      45.891      15.000       3.059    A|209:N=CA=CB=CG (GLU)
    -134.301    -180.000     -45.699      15.000      -3.047    A|7:N=CA=CB=CG2 (THR)
      14.590      60.000      45.410      15.000       3.027    B|247:N=CA=CB=CG (LEU)
    -134.971    -180.000     -45.029      15.000      -3.002    B|94:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.079       0.020       3.974    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
       2.448       3.270       0.822       0.200       4.108    A|185:C(THR)=A|186:O(HIS)
       3.105       3.870       0.765       0.200       3.823    B|215:CB(LEU)=B|216:CA(PRO)
       2.446       3.190       0.744       0.200       3.722    A|186:O(HIS)=A|187:CD(PRO)
       2.871       3.590       0.719       0.200       3.597    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.560    B|111:CA=CD1 (LEU)
       2.736       3.440       0.704       0.200       3.521    B|222:O(PHE)=B|223:CB(MET)
       2.824       3.520       0.696       0.200       3.482    B|184:CG=NH1 (ARG)
       2.747       3.440       0.693       0.200       3.464    A|93:O(LEU)=A|94:CB(GLU)
       2.579       3.270       0.691       0.200       3.457    A|86:O(ASP)=A|87:C(PRO)
       2.809       3.470       0.661       0.200       3.305    B|218:O(GLU)=B|219:CB(THR)
       3.230       3.880       0.650       0.200       3.248    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.894       3.540       0.646       0.200       3.229    B|122:CB=CE (LYS)
       2.946       3.590       0.644       0.200       3.219    B|31:CA=CD2 (LEU)
       2.952       3.590       0.638       0.200       3.191    A|289:CA=CD1 (LEU)
       2.953       3.590       0.637       0.200       3.183    B|289:CA=CD1 (LEU)
       3.228       3.860       0.632       0.200       3.158    A|215:CD2(LEU)=A|220:CG(MET)
       2.645       3.270       0.625       0.200       3.126    A|216:C(PRO)=A|217:O(GLU)
       2.973       3.590       0.617       0.200       3.085    B|104:CA=CD1 (LEU)
       2.959       3.570       0.611       0.200       3.056    A|86:CA(ASP)=A|87:CD(PRO)
       3.249       3.860       0.611       0.200       3.054    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.946       3.550       0.604       0.200       3.020    B|86:N(ASP)=B|87:CA(PRO)
       2.986       3.590       0.604       0.200       3.018    A|58:CA=CD1 (LEU)
 

  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)
             4.79                A|7:C (THR)          
             4.59                A|156:N (ASP)        
             4.54                A|21:O (ILE)         
             4.52                B|156:N (ASP)        
             4.45                A|7:O (THR)          
             3.79                A|204:CD1 (ILE)      
             3.76                B|204:CD1 (ILE)      
             3.36                A|28:CG (LEU)        
             3.33                B|28:CG (LEU)        
             3.05                A|21:CG2 (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
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.41                B|35:CG (GLN)        
            96.41                A|35:CG (GLN)        
            95.04                B|28:CD1 (LEU)       
            95.04                A|28:CD1 (LEU)       
            94.02                B|154:CG2 (THR)      
            94.02                A|154:CG2 (THR)      
            93.63                B|31:CD2 (LEU)       
            93.63                A|31:CD2 (LEU)       
            90.03                B|260:CG (MET)       
            90.03                A|260:CG (MET)       
            88.78                A|104:CD1 (LEU)      
            88.78                B|104:CD1 (LEU)      
            87.87                B|177:OE1 (GLN)      
            87.87                A|177:OE1 (GLN)      
            86.70                A|260:CE (MET)       
            86.70                B|260:CE (MET)       
            86.20                B|230:CE (LYS)       
            86.20                A|230:CE (LYS)       
            86.17                B|22:CG (LYS)        
            86.17                A|22:CG (LYS)        
            85.76                B|177:NE2 (GLN)      
            85.76                A|177:NE2 (GLN)      
            85.70                B|104:CD2 (LEU)      
            85.70                A|104:CD2 (LEU)      
            84.56                B|154:OG1 (THR)      
            84.56                A|154:OG1 (THR)      
            83.29                A|26:OE2 (GLU)       
            83.29                B|26:OE2 (GLU)       
            83.12                B|234:CD (LYS)       
            83.12                A|234:CD (LYS)       
            82.51                A|234:CG (LYS)       
            82.51                B|234:CG (LYS)       
            82.45                B|28:CD2 (LEU)       
            82.45                A|28:CD2 (LEU)       
            82.12                B|230:CD (LYS)       
            82.12                A|230:CD (LYS)       
            81.90                B|31:CD1 (LEU)       
            81.90                A|31:CD1 (LEU)       
            79.84                A|35:OE1 (GLN)       
            79.84                B|35:OE1 (GLN)       
            79.64                A|116:NE2 (GLN)      
            79.64                B|116:NE2 (GLN)      
            79.52                A|26:OE1 (GLU)       
            79.52                B|26:OE1 (GLU)       
            78.91                B|116:OE1 (GLN)      
            78.91                A|116:OE1 (GLN)      
            78.17                A|9:CG (ARG)         
            78.17                B|9:CG (ARG)         
            76.92                A|9:CD (ARG)         
            76.92                B|9:CD (ARG)         
            74.96                B|230:NZ (LYS)       
            74.96                A|230:NZ (LYS)       
            74.58                A|120:OD2 (ASP)      
            74.58                B|120:OD2 (ASP)      
            73.81                B|35:NE2 (GLN)       
            73.81                A|35:NE2 (GLN)       
            71.50                B|120:OD1 (ASP)      
            71.50                A|120:OD1 (ASP)      
            71.24                A|230:CG (LYS)       
            71.24                B|230:CG (LYS)       
            69.04                B|23:CE1 (TYR)       
            69.04                A|23:CE1 (TYR)       
            66.15                A|234:CE (LYS)       
            66.15                B|234:CE (LYS)       
            63.67                A|247:CD2 (LEU)      
            63.67                B|247:CD2 (LEU)      
            61.26                B|98:OD1 (ASP)       
            61.26                A|98:OD1 (ASP)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.544
        11.8     A|186:O(HIS)        
         9.8     A|186:C(HIS)        
         8.3     A|187:CD(PRO)       
         8.0     A|86:CA(ASP)        
         7.9     A|187:N(PRO)        
         7.9     A|10:C(PRO)         
         7.7     A|186:CA(HIS)       
         7.1     A|187:CA(PRO)       
         7.0     B|155:C(TRP)        
         6.9     B|215:CB(LEU)       
         6.6     A|87:C(PRO)         
         6.6     A|217:O(GLU)        
         6.5     A|185:C(THR)        
         6.4     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.1     B|222:O(PHE)        
         6.0     A|86:O(ASP)         
         6.0     A|87:CA(PRO)        
         6.0     A|10:CA(PRO)        
         6.0     A|215:CD2(LEU)      
         5.9     B|186:CA(HIS)       
         5.8     A|85:C(ASN)         
         5.7     B|10:CA(PRO)        
         5.7     B|215:CA(LEU)       
         5.5     A|187:C(PRO)        
         5.3     B|187:CA(PRO)       
         5.3     A|186:N(HIS)        
         5.3     A|247:CD2(LEU)      
         5.3     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.1     A|185:O(THR)        
         5.1     A|9:CA(ARG)         
         5.1     A|11:CA(PRO)        
         5.1     A|86:OD1(ASP)       
         5.0     A|87:CB(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     B|86:CA(ASP)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:N(ASP)        
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.6     A|94:CB(GLU)        
         4.6     B|184:CG(ARG)       
         4.5     B|89:CA(GLU)        
         4.5     A|84:C(VAL)         
         4.5     A|207:CG2(ILE)      
         4.4     B|216:CA(PRO)       
         4.4     B|46:CA(TYR)        
         4.4     B|222:C(PHE)        
         4.4     A|46:CA(TYR)        
         4.4     A|93:C(LEU)         
         4.4     B|186:C(HIS)        
         4.3     B|86:N(ASP)         
         4.3     B|122:CB(LYS)       
         4.3     B|90:CD(PRO)        
         4.3     B|223:CB(MET)       
         4.3     B|85:CA(ASN)        
         4.3     A|89:CB(GLU)        
         4.2     A|11:N(PRO)         
         4.2     B|104:CA(LEU)       
         4.2     B|155:CA(TRP)       
         4.1     B|11:CA(PRO)        
         4.1     A|9:O(ARG)          
         4.1     B|84:C(VAL)         
         4.1     B|122:N(LYS)        
         4.1     B|9:CA(ARG)         
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.0     A|111:CA(LEU)       
         4.0     A|86:C(ASP)         
         4.0     A|101:CA(PRO)       
         4.0     B|90:CA(PRO)        
         4.0     B|90:C(PRO)         
         4.0     B|20:CA(LEU)        
         3.9     B|218:N(GLU)        
         3.9     B|87:CA(PRO)        
         3.9     A|152:O(PRO)        
         3.9     B|9:O(ARG)          
         3.9     B|46:O(TYR)         
         3.9     A|90:CA(PRO)        
         3.9     B|11:C(PRO)         
         3.9     B|185:C(THR)        
         3.9     B|178:CB(GLU)       
         3.9     A|90:C(PRO)         
         3.9     A|81:CA(PHE)        
         3.9     B|152:O(PRO)        
         3.9     B|219:CB(THR)       
         3.8     A|46:O(TYR)         
         3.8     A|220:SD(MET)       
         3.8     A|216:CD(PRO)       
         3.8     B|187:N(PRO)        
         3.8     A|219:N(THR)        
         3.8     A|89:O(GLU)         
         3.8     A|216:C(PRO)        
         3.7     A|131:CA(ASN)       
         3.7     A|154:CB(THR)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
