 
 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      2556.56       0.542
     ANGL bond angles (degs)        6406       2.000        1.24       0.772      7645.48       1.193
     TORS split-harmonic tors       1049       0.000       22.55       1.441         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.55                  3024.16       2.883
     TRIG.onal planes (angs)         110       2.000      0.0075       0.376        31.14       0.283
     PLAN general plane (angs)       666       5.000      0.0156       0.781      2029.15       3.047
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6790.36       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5064       4.000                             30312.86
     CHIRAL (gelly semiharmon)       584       5.000                                 6.88
     SIM similarity restraint for NCS and/or TARGET                               9088.92
     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         1.236  (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      -3.272    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.923     121.700     -13.223       2.500      -5.289    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.811     110.500     -15.311       3.000      -5.104    B|104:CD1=CG=CD2 (LEU)
      99.633     111.000      11.367       2.700       4.210    A|86:N=CA=C (ASP)
     100.655     111.000      10.345       2.700       3.832    B|218:N=CA=C (GLU)
     120.949     111.000      -9.949       2.700      -3.685    B|86:N=CA=C (ASP)
     117.229     111.000      -6.229       1.700      -3.664    B|104:CB=CG=CD1 (LEU)
     130.710     121.700      -9.010       2.500      -3.604    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.146     110.300      -6.846       1.900      -3.603    A|154:N=CA=CB (THR)
     119.588     113.600      -5.988       1.700      -3.523    A|186:CA=CB=CG (HIS)
     130.362     121.700      -8.662       2.500      -3.465    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     123.178     115.300      -7.878       2.300      -3.425    B|215:CA=CB=CG (LEU)
     130.198     121.700      -8.498       2.500      -3.399    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     104.500     110.600       6.100       1.800       3.389    A|186:N=CA=CB (HIS)
     130.172     121.700      -8.472       2.500      -3.389    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.161     121.700      -8.461       2.500      -3.384    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.066     121.700      -8.366       2.500      -3.347    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     119.929     111.000      -8.929       2.700      -3.307    B|239:N=CA=C (ASN)
     119.921     111.000      -8.921       2.700      -3.304    A|239:N=CA=C (ASN)
     102.131     111.000       8.869       2.700       3.285    B|155:N=CA=C (TRP)
     129.904     121.700      -8.204       2.500      -3.281    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.153     111.000       8.847       2.700       3.277    A|94:N=CA=C (GLU)
     120.596     112.100      -8.496       2.600      -3.268    A|87:N=CA=C (PRO)
     116.469     110.600      -5.869       1.800      -3.261    B|156:N=CA=CB (ASP)
     119.771     111.000      -8.771       2.700      -3.249    B|292:N=CA=C (ARG)
     129.724     121.700      -8.024       2.500      -3.210    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     129.714     121.700      -8.014       2.500      -3.206    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.374     111.000       8.626       2.700       3.195    B|223:N=CA=C (MET)
     119.589     111.000      -8.589       2.700      -3.181    A|292:N=CA=C (ARG)
     119.575     111.000      -8.575       2.700      -3.176    A|147:N=CA=C (LYS)
     103.882     112.100       8.218       2.600       3.161    A|90:N=CA=C (PRO)
     102.501     111.000       8.499       2.700       3.148    B|222:N=CA=C (PHE)
     129.542     121.700      -7.842       2.500      -3.137    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     125.766     117.100      -8.666       2.800      -3.095    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.797     113.100      -7.697       2.500      -3.079    A|88:N=CA=C (GLY)
     102.713     111.000       8.287       2.700       3.069    B|46:N=CA=C (TYR)
     116.456     110.400      -6.056       2.000      -3.028    A|86:CB=CA=C (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.644      90.000      85.356      20.000       4.268    B|81:CA=CB=CG=CD1 (PHE)
       7.985      90.000      82.015      20.000       4.101    B|53:CA=CB=CG=CD1 (TRP)
       9.394      90.000      80.606      20.000       4.030    A|53:CA=CB=CG=CD1 (TRP)
      10.672      90.000      79.328      20.000       3.966    A|81:CA=CB=CG=CD1 (PHE)
    -120.799    -180.000     -59.201      15.000      -3.947    A|31:N=CA=CB=CG (LEU)
     118.996      60.000     -58.996      15.000      -3.933    A|22:CB=CG=CD=CE (LYS)
    -121.151    -180.000     -58.849      15.000      -3.923    A|60:N=CA=CB=CG (MET)
      11.656      90.000      78.344      20.000       3.917    A|139:CA=CB=CG=CD1 (TYR)
       1.294      60.000      58.706      15.000       3.914    B|215:N=CA=CB=CG (LEU)
    -121.525    -180.000     -58.475      15.000      -3.898    B|60:N=CA=CB=CG (MET)
    -118.216     -60.000      58.216      15.000       3.881    B|31:N=CA=CB=CG (LEU)
      12.388      90.000      77.612      20.000       3.881    B|139:CA=CB=CG=CD1 (TYR)
    -122.102    -180.000     -57.898      15.000      -3.860    B|242:N=CA=CB=CG2 (THR)
    -117.521     -60.000      57.521      15.000       3.835    A|122:CB=CG=CD=CE (LYS)
    -117.429     -60.000      57.429      15.000       3.829    A|206:CB=CG=CD=CE (LYS)
    -123.440    -180.000     -56.560      15.000      -3.771    B|234:N=CA=CB=CG (LYS)
    -116.553     -60.000      56.553      15.000       3.770    B|206:CB=CG=CD=CE (LYS)
    -124.498    -180.000     -55.502      15.000      -3.700    A|275:CA=CB=CG=CD (ARG)
    -124.542    -180.000     -55.458      15.000      -3.697    B|275:CA=CB=CG=CD (ARG)
    -124.789    -180.000     -55.211      15.000      -3.681    B|223:N=CA=CB=CG (MET)
     124.931     180.000      55.069      15.000       3.671    A|16:CG=CD=CE=NZ (LYS)
    -125.636    -180.000     -54.364      15.000      -3.624    B|287:N=CA=CB=SG (CYS)
     125.805     180.000      54.195      15.000       3.613    A|111:CA=CB=CG=CD2 (LEU)
     126.090     180.000      53.910      15.000       3.594    B|111:CA=CB=CG=CD2 (LEU)
    -126.276    -180.000     -53.724      15.000      -3.582    B|20:N=CA=CB=CG (LEU)
    -126.435    -180.000     -53.565      15.000      -3.571    A|287:N=CA=CB=SG (CYS)
     113.462      60.000     -53.462      15.000      -3.564    A|58:CA=CB=CG=CD2 (LEU)
    -112.823     -60.000      52.823      15.000       3.522    B|208:N=CA=CB=CG (LEU)
    -129.544    -180.000     -50.456      15.000      -3.364    A|292:N=CA=CB=CG (ARG)
    -129.936    -180.000     -50.064      15.000      -3.338    B|292:N=CA=CB=CG (ARG)
     130.474     180.000      49.526      15.000       3.302    B|289:CA=CB=CG=CD2 (LEU)
     130.581     180.000      49.419      15.000       3.295    A|289:CA=CB=CG=CD2 (LEU)
    -109.336     -60.000      49.336      15.000       3.289    B|94:N=CA=CB=CG (GLU)
    -108.840     -60.000      48.840      15.000       3.256    B|41:CA=CB=CG=CD2 (LEU)
     -11.208     -60.000     -48.792      15.000      -3.253    B|72:N=CA=CB=CG (ARG)
    -131.266    -180.000     -48.734      15.000      -3.249    A|12:N=CA=CB=CG (LEU)
    -108.337     -60.000      48.337      15.000       3.222    A|122:N=CA=CB=CG (LYS)
    -108.229     -60.000      48.229      15.000       3.215    A|41:CA=CB=CG=CD2 (LEU)
     131.794     180.000      48.206      15.000       3.214    B|220:CA=CB=CG=SD (MET)
    -131.939    -180.000     -48.061      15.000      -3.204    B|260:N=CA=CB=CG (MET)
    -107.361     -60.000      47.361      15.000       3.157    A|209:N=CA=CB=CG (GLU)
    -132.716    -180.000     -47.284      15.000      -3.152    A|7:N=CA=CB=CG2 (THR)
     132.822     180.000      47.178      15.000       3.145    B|104:CA=CB=CG=CD2 (LEU)
    -133.179    -180.000     -46.821      15.000      -3.121    A|242:N=CA=CB=CG2 (THR)
    -133.564    -180.000     -46.436      15.000      -3.096    A|182:CA=CB=CG=CD2 (LEU)
    -133.842    -180.000     -46.158      15.000      -3.077    B|182:CA=CB=CG=CD2 (LEU)
    -106.082     -60.000      46.082      15.000       3.072    B|209:N=CA=CB=CG (GLU)
    -134.037    -180.000     -45.963      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       4.012    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       3.751    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       3.300    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)
       2.621       3.270       0.649       0.200       3.243    A|86:O(ASP)=A|87:C(PRO)
       2.944       3.590       0.646       0.200       3.230    A|58:CA=CD1 (LEU)
       2.803       3.440       0.637       0.200       3.186    A|93:O(LEU)=A|94:CB(GLU)
       3.252       3.870       0.618       0.200       3.089    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       3.049    A|86:CA(ASP)=A|87:CD(PRO)
 

  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)          
             4.82                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             3.65                A|21:CG2 (ILE)       
             3.51                A|21:CA (ILE)        
             3.34                A|28:CG (LEU)        
             3.33                B|28:CG (LEU)        
             3.15                A|21:C (ILE)         
             3.03                A|169:OH (TYR)       
             3.01                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)        
            95.01                B|35:CG (GLN)        
            95.01                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)       
            88.96                A|104:CD1 (LEU)      
            88.96                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)      
            85.50                B|26:OE2 (GLU)       
            85.50                A|26:OE2 (GLU)       
            83.62                A|230:CE (LYS)       
            83.62                B|230:CE (LYS)       
            82.13                A|28:CD2 (LEU)       
            82.13                B|28:CD2 (LEU)       
            80.53                A|26:OE1 (GLU)       
            80.53                B|26:OE1 (GLU)       
            80.42                B|31:CD1 (LEU)       
            80.42                A|31:CD1 (LEU)       
            80.25                B|116:NE2 (GLN)      
            80.25                A|116:NE2 (GLN)      
            78.36                B|35:OE1 (GLN)       
            78.36                A|35:OE1 (GLN)       
            78.11                B|230:CD (LYS)       
            78.11                A|230:CD (LYS)       
            77.97                B|116:OE1 (GLN)      
            77.97                A|116:OE1 (GLN)      
            75.53                A|9:CD (ARG)         
            75.53                B|9:CD (ARG)         
            75.06                A|9:CG (ARG)         
            75.06                B|9:CG (ARG)         
            74.43                B|120:OD2 (ASP)      
            74.43                A|120:OD2 (ASP)      
            73.02                A|35:NE2 (GLN)       
            73.02                B|35:NE2 (GLN)       
            72.63                B|230:NZ (LYS)       
            72.63                A|230:NZ (LYS)       
            72.11                A|120:OD1 (ASP)      
            72.11                B|120:OD1 (ASP)      
            67.54                B|23:CE1 (TYR)       
            67.54                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.337
         7.7     A|186:CA(HIS)       
         7.5     A|10:C(PRO)         
         7.2     A|86:CA(ASP)        
         7.1     B|155:C(TRP)        
         6.3     A|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.2     B|187:CA(PRO)       
         6.2     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)       
         5.5     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)        
         5.0     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     B|46:CA(TYR)        
         4.5     A|90:CD(PRO)        
         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|222:O(PHE)        
         4.3     B|216:CA(PRO)       
         4.3     A|86:C(ASP)         
         4.3     B|186:CB(HIS)       
         4.3     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     A|90:N(PRO)         
         4.2     A|89:CB(GLU)        
         4.2     B|11:C(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     A|89:C(GLU)         
         4.1     B|46:O(TYR)         
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.1     B|87:CA(PRO)        
         4.0     B|111:CA(LEU)       
         4.0     A|46:O(TYR)         
         4.0     B|89:CA(GLU)        
         4.0     A|94:CB(GLU)        
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     A|11:N(PRO)         
         4.0     A|289:CA(LEU)       
         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)        
         3.8     B|104:CA(LEU)       
         3.8     A|292:CA(ARG)       
         3.8     A|131:C(ASN)        
         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     A|185:O(THR)        
         3.7     B|178:CB(GLU)       
         3.7     A|185:C(THR)        
         3.7     A|199:CA(ASN)       
         3.7     A|99:CA(THR)        
         3.7     B|86:C(ASP)         
         3.6     A|100:CA(PRO)       
         3.6     B|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|122:CA(LYS)       
         3.6     B|186:C(HIS)        
         3.6     B|104:CG(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
