 
 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      2561.45       0.543
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7580.00       1.183
     TORS split-harmonic tors       1049       0.000       22.79       1.456         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.79                  3080.26       2.936
     TRIG.onal planes (angs)         110       2.000      0.0080       0.401        35.34       0.321
     PLAN general plane (angs)       666       5.000      0.0156       0.779      2020.17       3.033
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6788.92       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5070       4.000                             30481.20
     CHIRAL (gelly semiharmon)       584       5.000                                 7.05
     SIM similarity restraint for NCS and/or TARGET                               9297.38
     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                           2.92 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.3 sigs   134.96 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.964     121.700     -13.264       2.500      -5.306    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.233     110.500     -12.733       3.000      -4.244    B|104:CD1=CG=CD2 (LEU)
      99.756     111.000      11.244       2.700       4.164    A|86:N=CA=C (ASP)
     131.308     121.700      -9.608       2.500      -3.843    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.848     111.000      10.152       2.700       3.760    B|218:N=CA=C (GLU)
     101.013     111.000       9.987       2.700       3.699    B|222:N=CA=C (PHE)
     120.947     111.000      -9.947       2.700      -3.684    B|86:N=CA=C (ASP)
     130.809     121.700      -9.109       2.500      -3.644    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.741     121.700      -9.041       2.500      -3.616    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.624     121.700      -8.924       2.500      -3.569    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.586     121.700      -8.886       2.500      -3.555    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.466     115.300      -8.166       2.300      -3.551    B|215:CA=CB=CG (LEU)
     117.440     110.400      -7.040       2.000      -3.520    A|86:CB=CA=C (ASP)
     130.312     121.700      -8.612       2.500      -3.445    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.796     110.300      -6.496       1.900      -3.419    A|154:N=CA=CB (THR)
     101.884     111.000       9.116       2.700       3.376    B|155:N=CA=C (TRP)
     130.116     121.700      -8.416       2.500      -3.366    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.317     113.600      -5.717       1.700      -3.363    A|186:CA=CB=CG (HIS)
     120.005     111.000      -9.005       2.700      -3.335    B|239:N=CA=C (ASN)
     119.983     111.000      -8.983       2.700      -3.327    A|239:N=CA=C (ASN)
     120.564     112.100      -8.464       2.600      -3.255    A|87:N=CA=C (PRO)
     119.721     111.000      -8.721       2.700      -3.230    B|292:N=CA=C (ARG)
     102.321     111.000       8.679       2.700       3.215    A|94:N=CA=C (GLU)
     116.384     110.600      -5.784       1.800      -3.213    B|156:N=CA=CB (ASP)
     134.681     127.000      -7.681       2.400      -3.200    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.578     111.000      -8.578       2.700      -3.177    A|147:N=CA=C (LYS)
     103.876     112.100       8.224       2.600       3.163    A|90:N=CA=C (PRO)
     119.522     111.000      -8.522       2.700      -3.156    A|292:N=CA=C (ARG)
     116.285     111.000      -5.285       1.700      -3.109    B|104:CB=CG=CD1 (LEU)
     125.733     117.100      -8.633       2.800      -3.083    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.368     121.700      -7.668       2.500      -3.067    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.333     121.700      -7.633       2.500      -3.053    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.779     111.000       8.221       2.700       3.045    B|46:N=CA=C (TYR)
     119.176     111.000      -8.176       2.700      -3.028    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.505      90.000      85.495      20.000       4.275    B|81:CA=CB=CG=CD1 (PHE)
       8.249      90.000      81.751      20.000       4.088    B|53:CA=CB=CG=CD1 (TRP)
       9.302      90.000      80.698      20.000       4.035    A|53:CA=CB=CG=CD1 (TRP)
    -120.058    -180.000     -59.942      15.000      -3.996    B|60:N=CA=CB=CG (MET)
      10.132      90.000      79.868      20.000       3.993    A|81:CA=CB=CG=CD1 (PHE)
    -119.797     -60.000      59.797      15.000       3.986    A|60:N=CA=CB=CG (MET)
    -119.159     -60.000      59.159      15.000       3.944    B|31:N=CA=CB=CG (LEU)
     118.824      60.000     -58.824      15.000      -3.922    A|22:CB=CG=CD=CE (LYS)
      11.869      90.000      78.131      20.000       3.907    A|139:CA=CB=CG=CD1 (TYR)
      12.611      90.000      77.389      20.000       3.869    B|139:CA=CB=CG=CD1 (TYR)
    -117.622     -60.000      57.622      15.000       3.841    B|94:N=CA=CB=CG (GLU)
       2.578      60.000      57.422      15.000       3.828    B|215:N=CA=CB=CG (LEU)
    -122.908    -180.000     -57.092      15.000      -3.806    B|242:N=CA=CB=CG2 (THR)
    -123.125    -180.000     -56.875      15.000      -3.792    A|31:N=CA=CB=CG (LEU)
     115.194      60.000     -55.194      15.000      -3.680    A|58:CA=CB=CG=CD2 (LEU)
    -114.985     -60.000      54.985      15.000       3.666    B|208:N=CA=CB=CG (LEU)
    -114.830     -60.000      54.830      15.000       3.655    B|206:CB=CG=CD=CE (LYS)
    -114.686     -60.000      54.686      15.000       3.646    A|206:CB=CG=CD=CE (LYS)
    -125.339    -180.000     -54.661      15.000      -3.644    B|275:CA=CB=CG=CD (ARG)
    -114.644     -60.000      54.644      15.000       3.643    A|122:N=CA=CB=CG (LYS)
    -125.377    -180.000     -54.623      15.000      -3.642    A|275:CA=CB=CG=CD (ARG)
    -125.827    -180.000     -54.173      15.000      -3.612    B|287:N=CA=CB=SG (CYS)
     126.555     180.000      53.445      15.000       3.563    B|289:CA=CB=CG=CD2 (LEU)
    -126.581    -180.000     -53.419      15.000      -3.561    B|20:N=CA=CB=CG (LEU)
    -126.623    -180.000     -53.377      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
     126.630     180.000      53.370      15.000       3.558    A|289:CA=CB=CG=CD2 (LEU)
     127.176     180.000      52.824      15.000       3.522    B|111:CA=CB=CG=CD2 (LEU)
     127.380     180.000      52.620      15.000       3.508    A|111:CA=CB=CG=CD2 (LEU)
     127.897     180.000      52.103      15.000       3.474    B|220:CA=CB=CG=SD (MET)
    -112.061     -60.000      52.061      15.000       3.471    A|122:CB=CG=CD=CE (LYS)
     128.162     180.000      51.838      15.000       3.456    A|16:CG=CD=CE=NZ (LYS)
    -110.746     -60.000      50.746      15.000       3.383    B|234:N=CA=CB=CG (LYS)
     130.465     180.000      49.535      15.000       3.302    B|201:CG=CD=CE=NZ (LYS)
     130.674     180.000      49.326      15.000       3.288    B|104:CA=CB=CG=CD2 (LEU)
     109.218      60.000     -49.218      15.000      -3.281    B|223:CB=CG=SD=CE (MET)
    -130.820    -180.000     -49.180      15.000      -3.279    A|12:N=CA=CB=CG (LEU)
     -11.734     -60.000     -48.266      15.000      -3.218    B|72:N=CA=CB=CG (ARG)
    -131.995    -180.000     -48.005      15.000      -3.200    B|260:N=CA=CB=CG (MET)
    -132.046    -180.000     -47.954      15.000      -3.197    A|292:N=CA=CB=CG (ARG)
    -132.167    -180.000     -47.833      15.000      -3.189    A|7:N=CA=CB=CG2 (THR)
    -132.207    -180.000     -47.793      15.000      -3.186    B|292:N=CA=CB=CG (ARG)
     132.582     180.000      47.418      15.000       3.161    A|201:CG=CD=CE=NZ (LYS)
    -106.884     -60.000      46.884      15.000       3.126    A|209:N=CA=CB=CG (GLU)
    -106.657     -60.000      46.657      15.000       3.110    A|58:N=CA=CB=CG (LEU)
    -133.641    -180.000     -46.359      15.000      -3.091    A|182:CA=CB=CG=CD2 (LEU)
    -133.785    -180.000     -46.215      15.000      -3.081    A|186:N=CA=CB=CG (HIS)
    -106.197     -60.000      46.197      15.000       3.080    B|209:N=CA=CB=CG (GLU)
    -106.061     -60.000      46.061      15.000       3.071    B|41:CA=CB=CG=CD2 (LEU)
    -134.177    -180.000     -45.823      15.000      -3.055    B|182:CA=CB=CG=CD2 (LEU)
    -105.775     -60.000      45.775      15.000       3.052    A|41:CA=CB=CG=CD2 (LEU)
    -134.560    -180.000     -45.440      15.000      -3.029    A|93:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.070       0.020       3.503    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
       2.650       3.460       0.810       0.200       4.050    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.106       3.870       0.764       0.200       3.821    B|215:CB(LEU)=B|216:CA(PRO)
       2.883       3.590       0.707       0.200       3.536    A|111:CA=CD1 (LEU)
       2.888       3.590       0.702       0.200       3.510    B|111:CA=CD1 (LEU)
       2.921       3.590       0.669       0.200       3.343    B|31:CA=CD2 (LEU)
       2.776       3.440       0.664       0.200       3.320    A|93:O(LEU)=A|94:CB(GLU)
       2.928       3.590       0.662       0.200       3.309    A|289:CA=CD1 (LEU)
       2.608       3.270       0.662       0.200       3.308    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.283    A|58:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.800       3.440       0.640       0.200       3.200    A|217:O(GLU)=A|218:CB(GLU)
       2.964       3.570       0.606       0.200       3.031    B|18:CA(VAL)=B|19:CD(PRO)
       2.867       3.470       0.603       0.200       3.013    B|218:O(GLU)=B|219:CB(THR)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             5.42                A|21:O (ILE)         
             5.19                A|7:O (THR)          
             4.79                A|156:N (ASP)        
             4.68                B|156:N (ASP)        
             3.59                A|7:C (THR)          
             3.27                A|28:CG (LEU)        
             3.26                B|28:CG (LEU)        
             3.21                A|21:CA (ILE)        
             3.20                A|21:CG1 (ILE)       
             3.19                A|21:CG2 (ILE)       
             3.08                A|80:O (PRO)         
             3.07                B|80:O (PRO)         
             3.07                A|21: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
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            95.17                B|35:CG (GLN)        
            95.17                A|35:CG (GLN)        
            93.02                A|154:OG1 (THR)      
            93.02                B|154:OG1 (THR)      
            92.10                A|154:CG2 (THR)      
            92.10                B|154:CG2 (THR)      
            91.06                A|31:CD2 (LEU)       
            91.06                B|31:CD2 (LEU)       
            89.44                B|28:CD1 (LEU)       
            89.44                A|28:CD1 (LEU)       
            89.36                A|260:CG (MET)       
            89.36                B|260:CG (MET)       
            89.11                B|104:CD1 (LEU)      
            89.11                A|104:CD1 (LEU)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            87.13                B|22:CG (LYS)        
            87.13                A|22:CG (LYS)        
            86.62                B|260:CE (MET)       
            86.62                A|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.72                B|104:CD2 (LEU)      
            85.72                A|104:CD2 (LEU)      
            84.69                B|26:OE2 (GLU)       
            84.69                A|26:OE2 (GLU)       
            84.53                B|230:CE (LYS)       
            84.53                A|230:CE (LYS)       
            82.04                A|28:CD2 (LEU)       
            82.04                B|28:CD2 (LEU)       
            81.05                B|116:NE2 (GLN)      
            81.05                A|116:NE2 (GLN)      
            80.72                B|31:CD1 (LEU)       
            80.72                A|31:CD1 (LEU)       
            80.47                B|230:CD (LYS)       
            80.47                A|230:CD (LYS)       
            80.27                B|26:OE1 (GLU)       
            80.27                A|26:OE1 (GLU)       
            79.33                B|35:OE1 (GLN)       
            79.33                A|35:OE1 (GLN)       
            77.85                A|116:OE1 (GLN)      
            77.85                B|116:OE1 (GLN)      
            76.44                A|9:CG (ARG)         
            76.44                B|9:CG (ARG)         
            75.84                A|9:CD (ARG)         
            75.84                B|9:CD (ARG)         
            75.01                B|120:OD2 (ASP)      
            75.01                A|120:OD2 (ASP)      
            73.49                B|230:NZ (LYS)       
            73.49                A|230:NZ (LYS)       
            73.09                A|35:NE2 (GLN)       
            73.09                B|35:NE2 (GLN)       
            72.89                A|120:OD1 (ASP)      
            72.89                B|120:OD1 (ASP)      
            70.08                A|234:CG (LYS)       
            70.08                B|234:CG (LYS)       
            67.42                B|23:CE1 (TYR)       
            67.42                A|23:CE1 (TYR)       
            64.51                A|234:CE (LYS)       
            64.51                B|234:CE (LYS)       
            63.60                A|234:CD (LYS)       
            63.60                B|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.375
         7.7     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         6.9     B|155:C(TRP)        
         6.7     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.3     A|186:CA(HIS)       
         6.2     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.9     A|10:CA(PRO)        
         5.8     B|187:CA(PRO)       
         5.8     A|86:N(ASP)         
         5.8     A|85:C(ASN)         
         5.7     A|186:O(HIS)        
         5.6     B|215:CA(LEU)       
         5.6     A|187:CD(PRO)       
         5.5     B|10:CA(PRO)        
         5.5     A|87:C(PRO)         
         5.4     B|86:CA(ASP)        
         5.2     B|186:CA(HIS)       
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     A|11:CA(PRO)        
         5.0     A|90:CD(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|187:N(PRO)        
         4.7     B|222:O(PHE)        
         4.7     B|86:N(ASP)         
         4.7     A|84:C(VAL)         
         4.6     A|89:O(GLU)         
         4.6     A|86:C(ASP)         
         4.6     A|93:C(LEU)         
         4.6     A|186:C(HIS)        
         4.6     B|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.5     A|187:C(PRO)        
         4.5     A|215:CD2(LEU)      
         4.5     A|46:CA(TYR)        
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.4     A|9:CA(ARG)         
         4.3     B|11:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.2     A|205:OE1(GLN)      
         4.2     B|20:CA(LEU)        
         4.2     A|84:CA(VAL)        
         4.2     B|12:CA(LEU)        
         4.2     B|89:CA(GLU)        
         4.1     B|104:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     A|89:CA(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|11:N(PRO)         
         4.1     B|11:C(PRO)         
         4.1     B|90:C(PRO)         
         4.0     A|90:C(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     A|152:O(PRO)        
         4.0     B|186:CB(HIS)       
         4.0     B|114:CA(LEU)       
         4.0     B|46:O(TYR)         
         4.0     B|122:N(LYS)        
         4.0     B|101:CA(PRO)       
         4.0     B|85:CA(ASN)        
         4.0     A|101:CA(PRO)       
         4.0     B|152:O(PRO)        
         4.0     A|81:CA(PHE)        
         4.0     A|46:O(TYR)         
         3.9     B|87:CA(PRO)        
         3.9     A|58:CA(LEU)        
         3.9     A|289:CA(LEU)       
         3.9     B|84:C(VAL)         
         3.9     B|155:CA(TRP)       
         3.9     A|186:CB(HIS)       
         3.9     A|90:N(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|89:C(GLU)         
         3.9     A|131:CA(ASN)       
         3.9     B|90:CD(PRO)        
         3.8     B|86:C(ASP)         
         3.8     A|154:CA(THR)       
         3.8     A|90:CA(PRO)        
         3.8     B|186:C(HIS)        
         3.8     A|131:C(ASN)        
         3.8     B|122:CB(LYS)       
         3.8     B|292:CA(ARG)       
         3.7     A|114:CA(LEU)       
         3.7     A|218:CB(GLU)       
         3.7     A|292:CA(ARG)       
         3.7     B|292:C(ARG)        
         3.7     B|222:C(PHE)        
         3.7     B|122:CA(LYS)       
         3.7     B|178:CB(GLU)       
         3.7     A|292:C(ARG)        
         3.7     A|9:O(ARG)          
         3.7     B|89:CB(GLU)        
         3.7     B|218:N(GLU)        
         3.6     B|9:CA(ARG)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
