 
 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      2564.08       0.543
     ANGL bond angles (degs)        6406       2.000        1.23       0.770      7597.42       1.186
     TORS split-harmonic tors       1049       0.000       22.66       1.448         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.66                  3053.32       2.911
     TRIG.onal planes (angs)         110       2.000      0.0078       0.388        33.09       0.301
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2010.40       3.019
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6794.65       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5070       4.000                             30400.24
     CHIRAL (gelly semiharmon)       584       5.000                                 6.38
     SIM similarity restraint for NCS and/or TARGET                               9191.73
     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                           2.93 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   134.92 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.232  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.399       1.338      -0.061       0.019      -3.222    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.919     121.700     -13.219       2.500      -5.288    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.307     110.500     -13.807       3.000      -4.602    B|104:CD1=CG=CD2 (LEU)
      99.470     111.000      11.530       2.700       4.270    A|86:N=CA=C (ASP)
     100.610     111.000      10.390       2.700       3.848    B|218:N=CA=C (GLU)
     120.898     111.000      -9.898       2.700      -3.666    B|86:N=CA=C (ASP)
     130.828     121.700      -9.128       2.500      -3.651    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.576     121.700      -8.876       2.500      -3.550    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     116.967     110.300      -6.667       1.900      -3.509    A|154:N=CA=CB (THR)
     130.424     121.700      -8.724       2.500      -3.490    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.390     121.700      -8.690       2.500      -3.476    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.336     121.700      -8.636       2.500      -3.454    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.329     121.700      -8.629       2.500      -3.452    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.856     111.000      -5.856       1.700      -3.444    B|104:CB=CG=CD1 (LEU)
     123.126     115.300      -7.826       2.300      -3.403    B|215:CA=CB=CG (LEU)
     119.378     113.600      -5.778       1.700      -3.399    A|186:CA=CB=CG (HIS)
     117.177     110.400      -6.777       2.000      -3.389    A|86:CB=CA=C (ASP)
     101.858     111.000       9.142       2.700       3.386    B|222:N=CA=C (PHE)
     120.791     112.100      -8.691       2.600      -3.343    A|87:N=CA=C (PRO)
     101.979     111.000       9.021       2.700       3.341    A|94:N=CA=C (GLU)
     101.983     111.000       9.017       2.700       3.340    B|155:N=CA=C (TRP)
     130.049     121.700      -8.349       2.500      -3.339    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.948     111.000      -8.948       2.700      -3.314    B|239:N=CA=C (ASN)
     119.924     111.000      -8.924       2.700      -3.305    A|239:N=CA=C (ASN)
     119.902     111.000      -8.902       2.700      -3.297    A|147:N=CA=C (LYS)
     103.649     112.100       8.451       2.600       3.250    A|90:N=CA=C (PRO)
     116.445     110.600      -5.845       1.800      -3.247    B|156:N=CA=CB (ASP)
     119.729     111.000      -8.729       2.700      -3.233    B|292:N=CA=C (ARG)
     119.583     111.000      -8.583       2.700      -3.179    A|292:N=CA=C (ARG)
     129.533     121.700      -7.833       2.500      -3.133    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.479     121.700      -7.779       2.500      -3.112    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.602     111.000       8.398       2.700       3.110    B|223:N=CA=C (MET)
     125.791     117.100      -8.691       2.800      -3.104    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.716     111.000       8.284       2.700       3.068    B|46:N=CA=C (TYR)
     102.840     111.000       8.160       2.700       3.022    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.838      90.000      85.162      20.000       4.258    B|81:CA=CB=CG=CD1 (PHE)
       8.165      90.000      81.835      20.000       4.092    B|53:CA=CB=CG=CD1 (TRP)
       9.119      90.000      80.881      20.000       4.044    A|53:CA=CB=CG=CD1 (TRP)
     119.940      60.000     -59.940      15.000      -3.996    A|22:CB=CG=CD=CE (LYS)
      10.310      90.000      79.690      20.000       3.985    A|81:CA=CB=CG=CD1 (PHE)
    -120.434    -180.000     -59.566      15.000      -3.971    A|60:N=CA=CB=CG (MET)
    -120.478    -180.000     -59.522      15.000      -3.968    B|60:N=CA=CB=CG (MET)
      11.713      90.000      78.287      20.000       3.914    A|139:CA=CB=CG=CD1 (TYR)
       1.357      60.000      58.643      15.000       3.910    B|215:N=CA=CB=CG (LEU)
      12.416      90.000      77.584      20.000       3.879    B|139:CA=CB=CG=CD1 (TYR)
    -117.819     -60.000      57.819      15.000       3.855    B|31:N=CA=CB=CG (LEU)
    -122.458    -180.000     -57.542      15.000      -3.836    A|31:N=CA=CB=CG (LEU)
    -122.466    -180.000     -57.534      15.000      -3.836    B|242:N=CA=CB=CG2 (THR)
    -116.098     -60.000      56.098      15.000       3.740    A|206:CB=CG=CD=CE (LYS)
    -116.041     -60.000      56.041      15.000       3.736    B|234:N=CA=CB=CG (LYS)
    -115.392     -60.000      55.392      15.000       3.693    B|206:CB=CG=CD=CE (LYS)
    -124.867    -180.000     -55.133      15.000      -3.676    B|275:CA=CB=CG=CD (ARG)
    -124.907    -180.000     -55.093      15.000      -3.673    A|275:CA=CB=CG=CD (ARG)
    -114.672     -60.000      54.672      15.000       3.645    A|122:CB=CG=CD=CE (LYS)
    -125.824    -180.000     -54.176      15.000      -3.612    B|287:N=CA=CB=SG (CYS)
    -113.943     -60.000      53.943      15.000       3.596    B|94:N=CA=CB=CG (GLU)
    -113.732     -60.000      53.732      15.000       3.582    B|208:N=CA=CB=CG (LEU)
     113.682      60.000     -53.682      15.000      -3.579    A|58:CA=CB=CG=CD2 (LEU)
    -126.420    -180.000     -53.580      15.000      -3.572    B|20:N=CA=CB=CG (LEU)
     126.505     180.000      53.495      15.000       3.566    B|111:CA=CB=CG=CD2 (LEU)
    -126.604    -180.000     -53.396      15.000      -3.560    A|287:N=CA=CB=SG (CYS)
     126.703     180.000      53.297      15.000       3.553    A|111:CA=CB=CG=CD2 (LEU)
     126.781     180.000      53.219      15.000       3.548    A|16:CG=CD=CE=NZ (LYS)
     128.406     180.000      51.594      15.000       3.440    A|289:CA=CB=CG=CD2 (LEU)
     128.479     180.000      51.521      15.000       3.435    B|289:CA=CB=CG=CD2 (LEU)
    -111.369     -60.000      51.369      15.000       3.425    A|122:N=CA=CB=CG (LYS)
     129.639     180.000      50.361      15.000       3.357    B|220:CA=CB=CG=SD (MET)
    -130.789    -180.000     -49.211      15.000      -3.281    A|292:N=CA=CB=CG (ARG)
    -130.804    -180.000     -49.196      15.000      -3.280    A|12:N=CA=CB=CG (LEU)
    -131.146    -180.000     -48.854      15.000      -3.257    B|292:N=CA=CB=CG (ARG)
     131.407     180.000      48.593      15.000       3.240    B|104:CA=CB=CG=CD2 (LEU)
     -11.478     -60.000     -48.522      15.000      -3.235    B|72:N=CA=CB=CG (ARG)
    -131.782    -180.000     -48.218      15.000      -3.215    B|223:N=CA=CB=CG (MET)
    -131.827    -180.000     -48.173      15.000      -3.212    B|260:N=CA=CB=CG (MET)
    -131.905    -180.000     -48.095      15.000      -3.206    A|7:N=CA=CB=CG2 (THR)
    -107.210     -60.000      47.210      15.000       3.147    B|41:CA=CB=CG=CD2 (LEU)
    -107.143     -60.000      47.143      15.000       3.143    A|209:N=CA=CB=CG (GLU)
    -106.693     -60.000      46.693      15.000       3.113    A|41:CA=CB=CG=CD2 (LEU)
    -133.613    -180.000     -46.387      15.000      -3.092    A|182:CA=CB=CG=CD2 (LEU)
    -133.931    -180.000     -46.069      15.000      -3.071    B|182:CA=CB=CG=CD2 (LEU)
    -105.953     -60.000      45.953      15.000       3.064    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.076       0.020       3.784    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
       3.110       3.870       0.760       0.200       3.802    B|215:CB(LEU)=B|216:CA(PRO)
       2.719       3.460       0.741       0.200       3.704    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.892       3.590       0.698       0.200       3.488    A|111:CA=CD1 (LEU)
       2.896       3.590       0.694       0.200       3.469    B|111:CA=CD1 (LEU)
       2.928       3.590       0.662       0.200       3.311    A|58:CA=CD1 (LEU)
       2.929       3.590       0.661       0.200       3.305    A|289:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.286    B|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.277    B|31:CA=CD2 (LEU)
       2.615       3.270       0.655       0.200       3.273    A|86:O(ASP)=A|87:C(PRO)
       2.788       3.440       0.652       0.200       3.261    A|93:O(LEU)=A|94:CB(GLU)
       2.957       3.570       0.613       0.200       3.064    B|18:CA(VAL)=B|19:CD(PRO)
       3.260       3.870       0.610       0.200       3.050    B|186:CB(HIS)=B|187:CA(PRO)
       2.964       3.570       0.606       0.200       3.028    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)
             5.39                A|21:O (ILE)         
             5.37                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.39                A|28:CG (LEU)        
             3.38                B|28:CG (LEU)        
             3.26                A|21:CA (ILE)        
             3.20                A|21:CG2 (ILE)       
             3.09                A|21:CG1 (ILE)       
             3.02                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)        
            95.05                B|35:CG (GLN)        
            95.05                A|35:CG (GLN)        
            94.43                A|154:OG1 (THR)      
            94.43                B|154:OG1 (THR)      
            91.21                A|154:CG2 (THR)      
            91.21                B|154:CG2 (THR)      
            91.19                A|31:CD2 (LEU)       
            91.19                B|31:CD2 (LEU)       
            89.73                B|28:CD1 (LEU)       
            89.73                A|28:CD1 (LEU)       
            89.33                A|260:CG (MET)       
            89.33                B|260:CG (MET)       
            89.02                A|104:CD1 (LEU)      
            89.02                B|104:CD1 (LEU)      
            88.04                A|177:OE1 (GLN)      
            88.04                B|177:OE1 (GLN)      
            86.94                B|22:CG (LYS)        
            86.94                A|22:CG (LYS)        
            86.69                A|260:CE (MET)       
            86.69                B|260:CE (MET)       
            86.41                A|104:CD2 (LEU)      
            86.41                B|104:CD2 (LEU)      
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.25                B|26:OE2 (GLU)       
            85.25                A|26:OE2 (GLU)       
            84.35                A|230:CE (LYS)       
            84.35                B|230:CE (LYS)       
            81.74                B|28:CD2 (LEU)       
            81.74                A|28:CD2 (LEU)       
            80.75                A|31:CD1 (LEU)       
            80.75                B|31:CD1 (LEU)       
            80.61                B|116:NE2 (GLN)      
            80.61                A|116:NE2 (GLN)      
            80.16                A|26:OE1 (GLU)       
            80.16                B|26:OE1 (GLU)       
            79.90                B|230:CD (LYS)       
            79.90                A|230:CD (LYS)       
            79.05                B|35:OE1 (GLN)       
            79.05                A|35:OE1 (GLN)       
            77.79                B|116:OE1 (GLN)      
            77.79                A|116:OE1 (GLN)      
            75.40                A|9:CG (ARG)         
            75.40                B|9:CG (ARG)         
            75.27                A|9:CD (ARG)         
            75.27                B|9:CD (ARG)         
            74.70                A|120:OD2 (ASP)      
            74.70                B|120:OD2 (ASP)      
            73.37                B|230:NZ (LYS)       
            73.37                A|230:NZ (LYS)       
            73.07                B|35:NE2 (GLN)       
            73.07                A|35:NE2 (GLN)       
            72.44                A|120:OD1 (ASP)      
            72.44                B|120:OD1 (ASP)      
            67.34                B|23:CE1 (TYR)       
            67.34                A|23:CE1 (TYR)       
            64.11                A|234:CG (LYS)       
            64.11                B|234:CG (LYS)       
            61.56                A|234:CE (LYS)       
            61.56                B|234:CE (LYS)       
            60.19                B|234:CD (LYS)       
            60.19                A|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.347
         7.5     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.9     A|186:CA(HIS)       
         6.5     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         6.1     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.7     A|86:N(ASP)         
         5.7     A|187:CD(PRO)       
         5.7     B|215:CA(LEU)       
         5.5     B|10:CA(PRO)        
         5.2     B|86:CA(ASP)        
         5.2     A|87:C(PRO)         
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     A|186:O(HIS)        
         5.1     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         5.0     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.9     B|156:CA(ASP)       
         4.7     A|90:CD(PRO)        
         4.7     A|84:C(VAL)         
         4.6     B|86:N(ASP)         
         4.6     A|187:N(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|186:CB(HIS)       
         4.6     B|46:CA(TYR)        
         4.5     B|222:O(PHE)        
         4.5     A|89:O(GLU)         
         4.5     A|87:CA(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     A|86:C(ASP)         
         4.5     B|104:CD1(LEU)      
         4.4     A|186:C(HIS)        
         4.4     A|9:CA(ARG)         
         4.4     B|216:CA(PRO)       
         4.3     B|11:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     B|186:CB(HIS)       
         4.3     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.1     A|90:N(PRO)         
         4.1     A|187:C(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     B|11:C(PRO)         
         4.1     B|89:CA(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|85:CA(ASN)        
         4.1     A|84:CA(VAL)        
         4.1     A|90:C(PRO)         
         4.1     A|89:C(GLU)         
         4.1     B|46:O(TYR)         
         4.0     B|90:C(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     A|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     A|11:N(PRO)         
         4.0     A|58:CA(LEU)        
         4.0     B|84:C(VAL)         
         4.0     B|104:CA(LEU)       
         3.9     A|289:CA(LEU)       
         3.9     A|215:CD2(LEU)      
         3.9     B|122:N(LYS)        
         3.9     B|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     A|154:CA(THR)       
         3.9     A|131:CA(ASN)       
         3.8     A|90:CA(PRO)        
         3.8     B|292:C(ARG)        
         3.8     B|9:O(ARG)          
         3.8     A|292:C(ARG)        
         3.8     B|292:CA(ARG)       
         3.8     B|90:CD(PRO)        
         3.8     B|89:CB(GLU)        
         3.8     A|292:CA(ARG)       
         3.8     A|114:CA(LEU)       
         3.7     A|131:C(ASN)        
         3.7     B|178:CB(GLU)       
         3.7     B|218:N(GLU)        
         3.7     B|122:CA(LYS)       
         3.7     A|199:CA(ASN)       
         3.6     B|86:C(ASP)         
         3.6     A|99:CA(THR)        
         3.6     B|122:CB(LYS)       
         3.6     A|205:OE1(GLN)      
         3.6     B|199:CA(ASN)       
         3.6     A|185:O(THR)        
         3.6     B|90:CA(PRO)        
         3.6     A|100: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)
