 
 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       0.520      2549.22       0.540
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7544.34       1.178
     TORS split-harmonic tors       1049       0.000       22.82       1.458         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.82                  3084.94       2.941
     TRIG.onal planes (angs)         110       2.000      0.0080       0.399        35.04       0.319
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2014.81       3.025
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6785.21       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5067       4.000                             30495.91
     CHIRAL (gelly semiharmon)       584       5.000                                 6.90
     SIM similarity restraint for NCS and/or TARGET                               9300.57
     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                           2.91 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   134.99 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.228  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.991     121.700     -13.291       2.500      -5.316    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.035     110.500     -12.535       3.000      -4.178    B|104:CD1=CG=CD2 (LEU)
      99.782     111.000      11.218       2.700       4.155    A|86:N=CA=C (ASP)
     131.505     121.700      -9.805       2.500      -3.922    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.841     111.000      10.159       2.700       3.763    B|218:N=CA=C (GLU)
     121.148     111.000     -10.148       2.700      -3.759    B|86:N=CA=C (ASP)
     100.929     111.000      10.071       2.700       3.730    B|222:N=CA=C (PHE)
     130.798     121.700      -9.098       2.500      -3.639    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.775     121.700      -9.075       2.500      -3.630    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.622     121.700      -8.922       2.500      -3.569    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.530     110.400      -7.130       2.000      -3.565    A|86:CB=CA=C (ASP)
     130.609     121.700      -8.909       2.500      -3.564    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.305     115.300      -8.005       2.300      -3.481    B|215:CA=CB=CG (LEU)
     130.287     121.700      -8.587       2.500      -3.435    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.770     110.300      -6.470       1.900      -3.405    A|154:N=CA=CB (THR)
     101.879     111.000       9.121       2.700       3.378    B|155:N=CA=C (TRP)
     119.314     113.600      -5.714       1.700      -3.361    A|186:CA=CB=CG (HIS)
     130.089     121.700      -8.389       2.500      -3.356    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.010     111.000      -9.010       2.700      -3.337    A|239:N=CA=C (ASN)
     120.007     111.000      -9.007       2.700      -3.336    B|239:N=CA=C (ASN)
     119.707     111.000      -8.707       2.700      -3.225    B|292:N=CA=C (ARG)
     119.699     111.000      -8.699       2.700      -3.222    A|147:N=CA=C (LYS)
     134.725     127.000      -7.725       2.400      -3.219    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     116.362     110.600      -5.762       1.800      -3.201    B|156:N=CA=CB (ASP)
     120.389     112.100      -8.289       2.600      -3.188    A|87:N=CA=C (PRO)
     103.850     112.100       8.250       2.600       3.173    A|90:N=CA=C (PRO)
     119.508     111.000      -8.508       2.700      -3.151    A|292:N=CA=C (ARG)
     102.503     111.000       8.497       2.700       3.147    A|94:N=CA=C (GLU)
     125.740     117.100      -8.640       2.800      -3.086    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.342     121.700      -7.642       2.500      -3.057    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     118.105     111.700      -6.405       2.100      -3.050    A|87:CB=CA=C (PRO)
     129.313     121.700      -7.613       2.500      -3.045    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     116.173     111.000      -5.173       1.700      -3.043    B|104:CB=CG=CD1 (LEU)
     102.793     111.000       8.207       2.700       3.040    B|46:N=CA=C (TYR)
     119.203     111.000      -8.203       2.700      -3.038    B|122:N=CA=C (LYS)
     102.889     111.000       8.111       2.700       3.004    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.430      90.000      85.570      20.000       4.279    B|81:CA=CB=CG=CD1 (PHE)
       8.255      90.000      81.745      20.000       4.087    B|53:CA=CB=CG=CD1 (TRP)
       9.441      90.000      80.559      20.000       4.028    A|53:CA=CB=CG=CD1 (TRP)
    -119.996     -60.000      59.996      15.000       4.000    B|60:N=CA=CB=CG (MET)
      10.098      90.000      79.902      20.000       3.995    A|81:CA=CB=CG=CD1 (PHE)
    -119.736     -60.000      59.736      15.000       3.982    A|60:N=CA=CB=CG (MET)
    -119.327     -60.000      59.327      15.000       3.955    B|31:N=CA=CB=CG (LEU)
      11.923      90.000      78.077      20.000       3.904    A|139:CA=CB=CG=CD1 (TYR)
     118.245      60.000     -58.245      15.000      -3.883    A|22:CB=CG=CD=CE (LYS)
    -118.223     -60.000      58.223      15.000       3.882    B|94:N=CA=CB=CG (GLU)
      12.634      90.000      77.366      20.000       3.868    B|139:CA=CB=CG=CD1 (TYR)
       2.681      60.000      57.319      15.000       3.821    B|215:N=CA=CB=CG (LEU)
    -123.013    -180.000     -56.987      15.000      -3.799    B|242:N=CA=CB=CG2 (THR)
    -123.581    -180.000     -56.419      15.000      -3.761    A|31:N=CA=CB=CG (LEU)
     115.716      60.000     -55.716      15.000      -3.714    A|58:CA=CB=CG=CD2 (LEU)
    -115.267     -60.000      55.267      15.000       3.684    A|122:N=CA=CB=CG (LYS)
    -115.156     -60.000      55.156      15.000       3.677    B|208:N=CA=CB=CG (LEU)
    -125.418    -180.000     -54.582      15.000      -3.639    B|275:CA=CB=CG=CD (ARG)
    -114.580     -60.000      54.580      15.000       3.639    B|206:CB=CG=CD=CE (LYS)
    -114.562     -60.000      54.562      15.000       3.637    A|206:CB=CG=CD=CE (LYS)
    -125.485    -180.000     -54.515      15.000      -3.634    A|275:CA=CB=CG=CD (ARG)
    -125.807    -180.000     -54.193      15.000      -3.613    B|287:N=CA=CB=SG (CYS)
     126.271     180.000      53.729      15.000       3.582    B|289:CA=CB=CG=CD2 (LEU)
     126.333     180.000      53.667      15.000       3.578    A|289:CA=CB=CG=CD2 (LEU)
    -126.605    -180.000     -53.395      15.000      -3.560    B|20:N=CA=CB=CG (LEU)
    -126.632    -180.000     -53.368      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
     127.301     180.000      52.699      15.000       3.513    B|111:CA=CB=CG=CD2 (LEU)
     127.460     180.000      52.540      15.000       3.503    A|111:CA=CB=CG=CD2 (LEU)
     127.590     180.000      52.410      15.000       3.494    B|220:CA=CB=CG=SD (MET)
     128.395     180.000      51.605      15.000       3.440    A|16:CG=CD=CE=NZ (LYS)
    -111.547     -60.000      51.547      15.000       3.436    A|122:CB=CG=CD=CE (LYS)
     129.154     180.000      50.846      15.000       3.390    B|201:CG=CD=CE=NZ (LYS)
     110.428      60.000     -50.428      15.000      -3.362    B|223:CB=CG=SD=CE (MET)
    -109.846     -60.000      49.846      15.000       3.323    B|234:N=CA=CB=CG (LYS)
     130.590     180.000      49.410      15.000       3.294    B|104:CA=CB=CG=CD2 (LEU)
    -130.822    -180.000     -49.178      15.000      -3.279    A|12:N=CA=CB=CG (LEU)
     131.273     180.000      48.727      15.000       3.248    A|201:CG=CD=CE=NZ (LYS)
     -11.765     -60.000     -48.235      15.000      -3.216    B|72:N=CA=CB=CG (ARG)
    -131.996    -180.000     -48.004      15.000      -3.200    B|260:N=CA=CB=CG (MET)
    -132.236    -180.000     -47.764      15.000      -3.184    A|292:N=CA=CB=CG (ARG)
    -132.321    -180.000     -47.679      15.000      -3.179    A|7:N=CA=CB=CG2 (THR)
    -132.426    -180.000     -47.574      15.000      -3.172    B|292:N=CA=CB=CG (ARG)
    -107.265     -60.000      47.265      15.000       3.151    A|58:N=CA=CB=CG (LEU)
    -106.845     -60.000      46.845      15.000       3.123    A|209:N=CA=CB=CG (GLU)
    -133.567    -180.000     -46.433      15.000      -3.096    A|186:N=CA=CB=CG (HIS)
    -133.711    -180.000     -46.289      15.000      -3.086    A|182:CA=CB=CG=CD2 (LEU)
    -106.221     -60.000      46.221      15.000       3.081    B|209:N=CA=CB=CG (GLU)
    -133.788    -180.000     -46.212      15.000      -3.081    A|93:CA=CB=CG=CD2 (LEU)
    -105.914     -60.000      45.914      15.000       3.061    B|41:CA=CB=CG=CD2 (LEU)
    -134.179    -180.000     -45.821      15.000      -3.055    B|182:CA=CB=CG=CD2 (LEU)
    -105.632     -60.000      45.632      15.000       3.042    A|41:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.069       0.020       3.433    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
       2.638       3.460       0.822       0.200       4.110    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.106       3.870       0.764       0.200       3.819    B|215:CB(LEU)=B|216:CA(PRO)
       2.882       3.590       0.708       0.200       3.542    A|111:CA=CD1 (LEU)
       2.887       3.590       0.703       0.200       3.515    B|111:CA=CD1 (LEU)
       2.918       3.590       0.672       0.200       3.358    B|31:CA=CD2 (LEU)
       2.774       3.440       0.666       0.200       3.330    A|93:O(LEU)=A|94:CB(GLU)
       2.929       3.590       0.661       0.200       3.307    A|289:CA=CD1 (LEU)
       2.610       3.270       0.660       0.200       3.300    A|86:O(ASP)=A|87:C(PRO)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.273    A|58:CA=CD1 (LEU)
       2.791       3.440       0.649       0.200       3.246    A|217:O(GLU)=A|218:CB(GLU)
       2.865       3.470       0.605       0.200       3.026    B|218:O(GLU)=B|219:CB(THR)
       2.856       3.460       0.604       0.200       3.018    B|24:O(PHE)=B|28:CD2(LEU)
       2.967       3.570       0.603       0.200       3.015    B|18:CA(VAL)=B|19:CD(PRO)
 

  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)
             5.44                A|21:O (ILE)         
             5.13                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.69                B|156:N (ASP)        
             3.72                A|7:C (THR)          
             3.26                A|21:CG2 (ILE)       
             3.24                A|28:CG (LEU)        
             3.23                B|28:CG (LEU)        
             3.22                A|21:CA (ILE)        
             3.19                A|80:O (PRO)         
             3.19                B|80:O (PRO)         
             3.17                A|21:CG1 (ILE)       
             3.10                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)        
            92.68                A|154:OG1 (THR)      
            92.68                B|154:OG1 (THR)      
            92.26                B|154:CG2 (THR)      
            92.26                A|154:CG2 (THR)      
            91.05                A|31:CD2 (LEU)       
            91.05                B|31:CD2 (LEU)       
            89.37                A|260:CG (MET)       
            89.37                B|260:CG (MET)       
            89.26                A|28:CD1 (LEU)       
            89.26                B|28:CD1 (LEU)       
            89.12                B|104:CD1 (LEU)      
            89.12                A|104:CD1 (LEU)      
            88.04                A|177:OE1 (GLN)      
            88.04                B|177:OE1 (GLN)      
            87.16                B|22:CG (LYS)        
            87.16                A|22:CG (LYS)        
            86.58                B|260:CE (MET)       
            86.58                A|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.53                B|104:CD2 (LEU)      
            85.53                A|104:CD2 (LEU)      
            84.64                A|26:OE2 (GLU)       
            84.64                B|26:OE2 (GLU)       
            84.58                A|230:CE (LYS)       
            84.58                B|230:CE (LYS)       
            82.24                B|28:CD2 (LEU)       
            82.24                A|28:CD2 (LEU)       
            81.17                A|116:NE2 (GLN)      
            81.17                B|116:NE2 (GLN)      
            80.65                A|31:CD1 (LEU)       
            80.65                B|31:CD1 (LEU)       
            80.55                A|230:CD (LYS)       
            80.55                B|230:CD (LYS)       
            80.29                B|26:OE1 (GLU)       
            80.29                A|26:OE1 (GLU)       
            79.35                A|35:OE1 (GLN)       
            79.35                B|35:OE1 (GLN)       
            77.79                A|116:OE1 (GLN)      
            77.79                B|116:OE1 (GLN)      
            76.75                A|9:CG (ARG)         
            76.75                B|9:CG (ARG)         
            76.16                A|9:CD (ARG)         
            76.16                B|9:CD (ARG)         
            74.89                B|120:OD2 (ASP)      
            74.89                A|120:OD2 (ASP)      
            73.52                B|230:NZ (LYS)       
            73.52                A|230:NZ (LYS)       
            73.07                A|35:NE2 (GLN)       
            73.07                B|35:NE2 (GLN)       
            72.97                A|120:OD1 (ASP)      
            72.97                B|120:OD1 (ASP)      
            70.92                A|234:CG (LYS)       
            70.92                B|234:CG (LYS)       
            67.53                B|23:CE1 (TYR)       
            67.53                A|23:CE1 (TYR)       
            65.04                A|234:CE (LYS)       
            65.04                B|234:CE (LYS)       
            64.07                B|234:CD (LYS)       
            64.07                A|234:CD (LYS)       
            60.10                A|230:CG (LYS)       
            60.10                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.364
         7.8     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.5     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.2     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         6.0     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.9     A|10:CA(PRO)        
         5.8     A|186:O(HIS)        
         5.8     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.5     B|10:CA(PRO)        
         5.5     A|87:C(PRO)         
         5.3     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.2     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         5.0     A|90:CD(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|187:N(PRO)        
         4.8     B|222:O(PHE)        
         4.7     A|84:C(VAL)         
         4.6     A|89:O(GLU)         
         4.6     A|86:C(ASP)         
         4.6     B|86:N(ASP)         
         4.6     A|93:C(LEU)         
         4.6     A|186:C(HIS)        
         4.6     A|215:CD2(LEU)      
         4.6     A|187:C(PRO)        
         4.6     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.4     B|216:CA(PRO)       
         4.4     A|205:OE1(GLN)      
         4.4     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     B|104:CA(LEU)       
         4.2     B|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.1     B|11:C(PRO)         
         4.1     A|84:CA(VAL)        
         4.1     A|89:CA(GLU)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|152:O(PRO)        
         4.1     B|85:CA(ASN)        
         4.1     A|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.0     A|90:C(PRO)         
         4.0     B|122:N(LYS)        
         4.0     B|152:O(PRO)        
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     B|90:C(PRO)         
         4.0     B|87:CA(PRO)        
         4.0     B|186:CB(HIS)       
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     B|155:CA(TRP)       
         3.9     A|58:CA(LEU)        
         3.9     A|289:CA(LEU)       
         3.9     B|84:C(VAL)         
         3.9     A|90:N(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|131:CA(ASN)       
         3.8     A|154:CA(THR)       
         3.8     A|89:C(GLU)         
         3.8     B|90:CD(PRO)        
         3.8     A|186:CB(HIS)       
         3.8     A|218:CB(GLU)       
         3.8     A|90:CA(PRO)        
         3.8     B|86:C(ASP)         
         3.8     A|131:C(ASN)        
         3.8     B|122:CB(LYS)       
         3.8     B|222:C(PHE)        
         3.7     A|9:O(ARG)          
         3.7     B|292:CA(ARG)       
         3.7     A|114:CA(LEU)       
         3.7     B|186:C(HIS)        
         3.7     A|292:CA(ARG)       
         3.7     B|292:C(ARG)        
         3.7     B|122:CA(LYS)       
         3.7     B|178:CB(GLU)       
         3.7     A|292:C(ARG)        
         3.7     B|218:N(GLU)        
         3.7     B|89:CB(GLU)        
         3.6     A|217:O(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
