 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0102       0.521      2564.82       0.544
     ANGL bond angles (degs)        6406       2.000        1.24       0.773      7656.48       1.195
     TORS split-harmonic tors       1049       0.000       22.55       1.441         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.55                  3024.46       2.883
     TRIG.onal planes (angs)         110       2.000      0.0075       0.377        31.19       0.284
     PLAN general plane (angs)       666       5.000      0.0156       0.781      2029.63       3.047
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6792.39       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5065       4.000                             30313.84
     CHIRAL (gelly semiharmon)       584       5.000                                 6.85
     SIM similarity restraint for NCS and/or TARGET                               9094.30
     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                           2.96 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond angles.  Worst is     5.3 sigs   134.92 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.237  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.400       1.338      -0.062       0.019      -3.263    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.920     121.700     -13.220       2.500      -5.288    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.778     110.500     -15.278       3.000      -5.093    B|104:CD1=CG=CD2 (LEU)
      99.628     111.000      11.372       2.700       4.212    A|86:N=CA=C (ASP)
     100.657     111.000      10.343       2.700       3.831    B|218:N=CA=C (GLU)
     120.942     111.000      -9.942       2.700      -3.682    B|86:N=CA=C (ASP)
     117.213     111.000      -6.213       1.700      -3.654    B|104:CB=CG=CD1 (LEU)
     130.702     121.700      -9.002       2.500      -3.601    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.135     110.300      -6.835       1.900      -3.597    A|154:N=CA=CB (THR)
     119.578     113.600      -5.978       1.700      -3.516    A|186:CA=CB=CG (HIS)
     130.367     121.700      -8.667       2.500      -3.467    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.198     121.700      -8.498       2.500      -3.399    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.114     115.300      -7.814       2.300      -3.397    B|215:CA=CB=CG (LEU)
     130.170     121.700      -8.470       2.500      -3.388    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.168     121.700      -8.468       2.500      -3.387    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     104.517     110.600       6.083       1.800       3.379    A|186:N=CA=CB (HIS)
     130.052     121.700      -8.352       2.500      -3.341    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     119.931     111.000      -8.931       2.700      -3.308    A|239:N=CA=C (ASN)
     119.927     111.000      -8.927       2.700      -3.306    B|239:N=CA=C (ASN)
     129.914     121.700      -8.214       2.500      -3.286    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.133     111.000       8.867       2.700       3.284    B|155:N=CA=C (TRP)
     120.636     112.100      -8.536       2.600      -3.283    A|87:N=CA=C (PRO)
     102.146     111.000       8.854       2.700       3.279    A|94:N=CA=C (GLU)
     116.471     110.600      -5.871       1.800      -3.262    B|156:N=CA=CB (ASP)
     119.769     111.000      -8.769       2.700      -3.248    B|292:N=CA=C (ARG)
     129.727     121.700      -8.027       2.500      -3.211    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     129.718     121.700      -8.018       2.500      -3.207    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.370     111.000       8.630       2.700       3.196    B|223:N=CA=C (MET)
     119.588     111.000      -8.588       2.700      -3.181    A|147:N=CA=C (LYS)
     119.583     111.000      -8.583       2.700      -3.179    A|292:N=CA=C (ARG)
     103.881     112.100       8.219       2.600       3.161    A|90:N=CA=C (PRO)
     102.489     111.000       8.511       2.700       3.152    B|222:N=CA=C (PHE)
     129.553     121.700      -7.853       2.500      -3.141    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     125.855     117.100      -8.755       2.800      -3.127    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.710     111.000       8.290       2.700       3.070    B|46:N=CA=C (TYR)
     120.765     113.100      -7.665       2.500      -3.066    A|88:N=CA=C (GLY)
     116.430     110.400      -6.030       2.000      -3.015    A|86:CB=CA=C (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.653      90.000      85.347      20.000       4.267    B|81:CA=CB=CG=CD1 (PHE)
       7.972      90.000      82.028      20.000       4.101    B|53:CA=CB=CG=CD1 (TRP)
       9.406      90.000      80.594      20.000       4.030    A|53:CA=CB=CG=CD1 (TRP)
      10.671      90.000      79.329      20.000       3.966    A|81:CA=CB=CG=CD1 (PHE)
    -120.833    -180.000     -59.167      15.000      -3.944    A|31:N=CA=CB=CG (LEU)
     119.014      60.000     -59.014      15.000      -3.934    A|22:CB=CG=CD=CE (LYS)
    -121.142    -180.000     -58.858      15.000      -3.924    A|60:N=CA=CB=CG (MET)
      11.653      90.000      78.347      20.000       3.917    A|139:CA=CB=CG=CD1 (TYR)
       1.273      60.000      58.727      15.000       3.915    B|215:N=CA=CB=CG (LEU)
    -121.512    -180.000     -58.488      15.000      -3.899    B|60:N=CA=CB=CG (MET)
      12.384      90.000      77.616      20.000       3.881    B|139:CA=CB=CG=CD1 (TYR)
    -118.204     -60.000      58.204      15.000       3.880    B|31:N=CA=CB=CG (LEU)
    -122.096    -180.000     -57.904      15.000      -3.860    B|242:N=CA=CB=CG2 (THR)
    -117.483     -60.000      57.483      15.000       3.832    A|122:CB=CG=CD=CE (LYS)
    -117.418     -60.000      57.418      15.000       3.828    A|206:CB=CG=CD=CE (LYS)
    -123.347    -180.000     -56.653      15.000      -3.777    B|234:N=CA=CB=CG (LYS)
    -116.540     -60.000      56.540      15.000       3.769    B|206:CB=CG=CD=CE (LYS)
    -124.490    -180.000     -55.510      15.000      -3.701    A|275:CA=CB=CG=CD (ARG)
    -124.538    -180.000     -55.462      15.000      -3.697    B|275:CA=CB=CG=CD (ARG)
    -124.865    -180.000     -55.135      15.000      -3.676    B|223:N=CA=CB=CG (MET)
     124.949     180.000      55.051      15.000       3.670    A|16:CG=CD=CE=NZ (LYS)
    -125.638    -180.000     -54.362      15.000      -3.624    B|287:N=CA=CB=SG (CYS)
     125.812     180.000      54.188      15.000       3.613    A|111:CA=CB=CG=CD2 (LEU)
     126.097     180.000      53.903      15.000       3.594    B|111:CA=CB=CG=CD2 (LEU)
    -126.275    -180.000     -53.725      15.000      -3.582    B|20:N=CA=CB=CG (LEU)
    -126.449    -180.000     -53.551      15.000      -3.570    A|287:N=CA=CB=SG (CYS)
     113.393      60.000     -53.393      15.000      -3.560    A|58:CA=CB=CG=CD2 (LEU)
    -112.836     -60.000      52.836      15.000       3.522    B|208:N=CA=CB=CG (LEU)
    -129.548    -180.000     -50.452      15.000      -3.363    A|292:N=CA=CB=CG (ARG)
    -129.944    -180.000     -50.056      15.000      -3.337    B|292:N=CA=CB=CG (ARG)
     130.452     180.000      49.548      15.000       3.303    B|289:CA=CB=CG=CD2 (LEU)
     130.579     180.000      49.421      15.000       3.295    A|289:CA=CB=CG=CD2 (LEU)
    -109.375     -60.000      49.375      15.000       3.292    B|94:N=CA=CB=CG (GLU)
    -108.826     -60.000      48.826      15.000       3.255    B|41:CA=CB=CG=CD2 (LEU)
     -11.205     -60.000     -48.795      15.000      -3.253    B|72:N=CA=CB=CG (ARG)
    -131.251    -180.000     -48.749      15.000      -3.250    A|12:N=CA=CB=CG (LEU)
    -108.351     -60.000      48.351      15.000       3.223    A|122:N=CA=CB=CG (LYS)
     131.782     180.000      48.218      15.000       3.215    B|220:CA=CB=CG=SD (MET)
    -108.210     -60.000      48.210      15.000       3.214    A|41:CA=CB=CG=CD2 (LEU)
    -131.940    -180.000     -48.060      15.000      -3.204    B|260:N=CA=CB=CG (MET)
    -107.351     -60.000      47.351      15.000       3.157    A|209:N=CA=CB=CG (GLU)
    -132.720    -180.000     -47.280      15.000      -3.152    A|7:N=CA=CB=CG2 (THR)
     132.788     180.000      47.212      15.000       3.147    B|104:CA=CB=CG=CD2 (LEU)
    -133.204    -180.000     -46.796      15.000      -3.120    A|242:N=CA=CB=CG2 (THR)
    -133.566    -180.000     -46.434      15.000      -3.096    A|182:CA=CB=CG=CD2 (LEU)
    -133.840    -180.000     -46.160      15.000      -3.077    B|182:CA=CB=CG=CD2 (LEU)
    -106.086     -60.000      46.086      15.000       3.072    B|209:N=CA=CB=CG (GLU)
    -134.043    -180.000     -45.957      15.000      -3.064    B|117:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.080       0.020       4.014    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
       3.120       3.870       0.750       0.200       3.752    B|215:CB(LEU)=B|216:CA(PRO)
       2.899       3.590       0.691       0.200       3.453    A|111:CA=CD1 (LEU)
       2.906       3.590       0.684       0.200       3.418    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.301    A|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.277    B|289:CA=CD1 (LEU)
       2.940       3.590       0.650       0.200       3.250    B|31:CA=CD2 (LEU)
       2.622       3.270       0.648       0.200       3.242    A|86:O(ASP)=A|87:C(PRO)
       2.944       3.590       0.646       0.200       3.230    A|58:CA=CD1 (LEU)
       2.802       3.440       0.638       0.200       3.188    A|93:O(LEU)=A|94:CB(GLU)
       3.252       3.870       0.618       0.200       3.092    B|186:CB(HIS)=B|187:CA(PRO)
       2.956       3.570       0.614       0.200       3.069    B|18:CA(VAL)=B|19:CD(PRO)
       2.960       3.570       0.610       0.200       3.048    A|86:CA(ASP)=A|87:CD(PRO)
       2.860       3.460       0.600       0.200       3.000    A|205:OE1(GLN)=A|215:CD2(LEU)
 

  Have      0 atom centres with inverted chirality and 
           11 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)
             5.34                A|21:O (ILE)         
             5.21                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.64                A|21:CG2 (ILE)       
             3.51                A|21:CA (ILE)        
             3.32                A|28:CG (LEU)        
             3.30                B|28:CG (LEU)        
             3.15                A|21:C (ILE)         
             3.03                A|169:OH (TYR)       
             3.00                B|169:OH (TYR)       
 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)        
            95.02                B|35:CG (GLN)        
            95.02                A|35:CG (GLN)        
            94.98                B|154:OG1 (THR)      
            94.98                A|154:OG1 (THR)      
            91.00                A|31:CD2 (LEU)       
            91.00                B|31:CD2 (LEU)       
            90.51                B|154:CG2 (THR)      
            90.51                A|154:CG2 (THR)      
            89.37                B|260:CG (MET)       
            89.37                A|260:CG (MET)       
            89.10                A|28:CD1 (LEU)       
            89.10                B|28:CD1 (LEU)       
            88.97                A|104:CD1 (LEU)      
            88.97                B|104:CD1 (LEU)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            86.68                B|22:CG (LYS)        
            86.68                A|22:CG (LYS)        
            86.68                B|260:CE (MET)       
            86.68                A|260:CE (MET)       
            86.56                B|104:CD2 (LEU)      
            86.56                A|104:CD2 (LEU)      
            86.15                A|177:NE2 (GLN)      
            86.15                B|177:NE2 (GLN)      
            85.51                B|26:OE2 (GLU)       
            85.51                A|26:OE2 (GLU)       
            83.64                A|230:CE (LYS)       
            83.64                B|230:CE (LYS)       
            82.13                A|28:CD2 (LEU)       
            82.13                B|28:CD2 (LEU)       
            80.52                A|26:OE1 (GLU)       
            80.52                B|26:OE1 (GLU)       
            80.40                B|31:CD1 (LEU)       
            80.40                A|31:CD1 (LEU)       
            80.25                B|116:NE2 (GLN)      
            80.25                A|116:NE2 (GLN)      
            78.36                A|35:OE1 (GLN)       
            78.36                B|35:OE1 (GLN)       
            78.14                B|230:CD (LYS)       
            78.14                A|230:CD (LYS)       
            77.98                B|116:OE1 (GLN)      
            77.98                A|116:OE1 (GLN)      
            75.51                A|9:CD (ARG)         
            75.51                B|9:CD (ARG)         
            75.07                A|9:CG (ARG)         
            75.07                B|9:CG (ARG)         
            74.43                B|120:OD2 (ASP)      
            74.43                A|120:OD2 (ASP)      
            73.01                A|35:NE2 (GLN)       
            73.01                B|35:NE2 (GLN)       
            72.65                B|230:NZ (LYS)       
            72.65                A|230:NZ (LYS)       
            72.10                A|120:OD1 (ASP)      
            72.10                B|120:OD1 (ASP)      
            67.55                B|23:CE1 (TYR)       
            67.55                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.354
         7.7     A|186:CA(HIS)       
         7.5     A|10:C(PRO)         
         7.2     A|86:CA(ASP)        
         7.0     B|155:C(TRP)        
         6.2     A|187:CA(PRO)       
         6.2     B|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.1     B|215:CB(LEU)       
         6.0     B|10:C(PRO)         
         5.9     A|10:CA(PRO)        
         5.8     A|86:O(ASP)         
         5.7     B|215:CA(LEU)       
         5.7     A|85:C(ASN)         
         5.6     A|86:N(ASP)         
         5.5     A|187:CD(PRO)       
         5.4     A|186:CB(HIS)       
         5.2     B|109:CA(LEU)       
         5.2     B|86:CA(ASP)        
         5.2     B|10:CA(PRO)        
         5.1     A|87:C(PRO)         
         5.1     A|93:O(LEU)         
         5.0     A|11:CA(PRO)        
         4.9     B|186:CA(HIS)       
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     A|84:C(VAL)         
         4.7     A|186:O(HIS)        
         4.7     B|104:CD1(LEU)      
         4.6     B|86:N(ASP)         
         4.6     A|90:CD(PRO)        
         4.6     B|46:CA(TYR)        
         4.5     A|187:N(PRO)        
         4.5     A|93:C(LEU)         
         4.5     A|46:CA(TYR)        
         4.4     A|89:O(GLU)         
         4.4     A|87:CA(PRO)        
         4.4     A|186:C(HIS)        
         4.3     A|9:CA(ARG)         
         4.3     B|11:CA(PRO)        
         4.3     B|216:CA(PRO)       
         4.3     B|222:O(PHE)        
         4.3     A|86:C(ASP)         
         4.3     B|186:CB(HIS)       
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     A|90:N(PRO)         
         4.2     B|11:C(PRO)         
         4.2     A|89:CB(GLU)        
         4.1     B|114:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     A|89:C(GLU)         
         4.1     B|87:CA(PRO)        
         4.1     B|46:O(TYR)         
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.0     B|89:CA(GLU)        
         4.0     A|46:O(TYR)         
         4.0     B|111:CA(LEU)       
         4.0     B|85:CA(ASN)        
         4.0     A|94:CB(GLU)        
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     A|289:CA(LEU)       
         4.0     A|11:N(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.9     B|155:CA(TRP)       
         3.9     A|90:C(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     B|89:CB(GLU)        
         3.8     B|122:N(LYS)        
         3.8     A|131:CA(ASN)       
         3.8     B|90:C(PRO)         
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     A|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     B|90:CD(PRO)        
         3.7     A|292:CA(ARG)       
         3.7     A|131:C(ASN)        
         3.7     B|104:CA(LEU)       
         3.7     B|9:O(ARG)          
         3.7     A|187:C(PRO)        
         3.7     B|292:CA(ARG)       
         3.7     B|154:CG2(THR)      
         3.7     B|178:CB(GLU)       
         3.7     A|199:CA(ASN)       
         3.7     A|185:C(THR)        
         3.7     A|185:O(THR)        
         3.7     A|99:CA(THR)        
         3.6     B|86:C(ASP)         
         3.6     A|100:CA(PRO)       
         3.6     B|218:N(GLU)        
         3.6     B|199:CA(ASN)       
         3.6     B|122:CA(LYS)       
         3.6     B|186:C(HIS)        
         3.6     A|81:CD1(PHE)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
