 
 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      2548.42       0.540
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7538.59       1.177
     TORS split-harmonic tors       1049       0.000       22.85       1.460         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.85                  3090.01       2.946
     TRIG.onal planes (angs)         110       2.000      0.0080       0.399        35.05       0.319
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2010.58       3.019
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6783.71       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5068       4.000                             30512.38
     CHIRAL (gelly semiharmon)       584       5.000                                 6.82
     SIM similarity restraint for NCS and/or TARGET                               9311.14
     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   135.02 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
     135.017     121.700     -13.317       2.500      -5.327    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.785     111.000      11.215       2.700       4.154    A|86:N=CA=C (ASP)
     122.843     110.500     -12.343       3.000      -4.114    B|104:CD1=CG=CD2 (LEU)
     131.668     121.700      -9.968       2.500      -3.987    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.382     111.000     -10.382       2.700      -3.845    B|86:N=CA=C (ASP)
     100.815     111.000      10.185       2.700       3.772    B|218:N=CA=C (GLU)
     100.856     111.000      10.144       2.700       3.757    B|222:N=CA=C (PHE)
     130.814     121.700      -9.114       2.500      -3.646    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.779     121.700      -9.079       2.500      -3.632    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.649     121.700      -8.949       2.500      -3.580    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.618     121.700      -8.918       2.500      -3.567    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     117.521     110.400      -7.121       2.000      -3.560    A|86:CB=CA=C (ASP)
     130.275     121.700      -8.575       2.500      -3.430    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.163     115.300      -7.863       2.300      -3.419    B|215:CA=CB=CG (LEU)
     116.741     110.300      -6.441       1.900      -3.390    A|154:N=CA=CB (THR)
     101.871     111.000       9.129       2.700       3.381    B|155:N=CA=C (TRP)
     119.295     113.600      -5.695       1.700      -3.350    A|186:CA=CB=CG (HIS)
     120.030     111.000      -9.030       2.700      -3.345    A|239:N=CA=C (ASN)
     130.051     121.700      -8.351       2.500      -3.340    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.010     111.000      -9.010       2.700      -3.337    B|239:N=CA=C (ASN)
     119.803     111.000      -8.803       2.700      -3.260    A|147:N=CA=C (LYS)
     134.782     127.000      -7.782       2.400      -3.242    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.689     111.000      -8.689       2.700      -3.218    B|292:N=CA=C (ARG)
     116.329     110.600      -5.729       1.800      -3.183    B|156:N=CA=CB (ASP)
     103.848     112.100       8.252       2.600       3.174    A|90:N=CA=C (PRO)
     119.491     111.000      -8.491       2.700      -3.145    A|292:N=CA=C (ARG)
     120.225     112.100      -8.125       2.600      -3.125    A|87:N=CA=C (PRO)
     118.242     111.700      -6.542       2.100      -3.115    A|87:CB=CA=C (PRO)
     102.672     111.000       8.328       2.700       3.085    A|94:N=CA=C (GLU)
     125.726     117.100      -8.626       2.800      -3.081    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.312     121.700      -7.612       2.500      -3.045    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     119.213     111.000      -8.213       2.700      -3.042    B|122:N=CA=C (LYS)
     129.289     121.700      -7.589       2.500      -3.036    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.809     111.000       8.191       2.700       3.034    B|46:N=CA=C (TYR)
     102.845     111.000       8.155       2.700       3.020    B|223:N=CA=C (MET)
     102.868     111.000       8.132       2.700       3.012    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.341      90.000      85.659      20.000       4.283    B|81:CA=CB=CG=CD1 (PHE)
       8.275      90.000      81.725      20.000       4.086    B|53:CA=CB=CG=CD1 (TRP)
       9.559      90.000      80.441      20.000       4.022    A|53:CA=CB=CG=CD1 (TRP)
      10.048      90.000      79.952      20.000       3.998    A|81:CA=CB=CG=CD1 (PHE)
    -119.944     -60.000      59.944      15.000       3.996    B|60:N=CA=CB=CG (MET)
    -119.689     -60.000      59.689      15.000       3.979    A|60:N=CA=CB=CG (MET)
    -119.503     -60.000      59.503      15.000       3.967    B|31:N=CA=CB=CG (LEU)
    -118.872     -60.000      58.872      15.000       3.925    B|94:N=CA=CB=CG (GLU)
      11.959      90.000      78.041      20.000       3.902    A|139:CA=CB=CG=CD1 (TYR)
      12.672      90.000      77.328      20.000       3.866    B|139:CA=CB=CG=CD1 (TYR)
     117.797      60.000     -57.797      15.000      -3.853    A|22:CB=CG=CD=CE (LYS)
       2.857      60.000      57.143      15.000       3.810    B|215:N=CA=CB=CG (LEU)
    -123.141    -180.000     -56.859      15.000      -3.791    B|242:N=CA=CB=CG2 (THR)
     116.637      60.000     -56.637      15.000      -3.776    A|58:CA=CB=CG=CD2 (LEU)
    -124.023    -180.000     -55.977      15.000      -3.732    A|31:N=CA=CB=CG (LEU)
    -115.887     -60.000      55.887      15.000       3.726    A|122:N=CA=CB=CG (LYS)
    -115.317     -60.000      55.317      15.000       3.688    B|208:N=CA=CB=CG (LEU)
    -125.522    -180.000     -54.478      15.000      -3.632    B|275:CA=CB=CG=CD (ARG)
    -114.437     -60.000      54.437      15.000       3.629    A|206:CB=CG=CD=CE (LYS)
    -125.596    -180.000     -54.404      15.000      -3.627    A|275:CA=CB=CG=CD (ARG)
    -114.304     -60.000      54.304      15.000       3.620    B|206:CB=CG=CD=CE (LYS)
    -125.766    -180.000     -54.234      15.000      -3.616    B|287:N=CA=CB=SG (CYS)
     125.958     180.000      54.042      15.000       3.603    B|289:CA=CB=CG=CD2 (LEU)
     126.003     180.000      53.997      15.000       3.600    A|289:CA=CB=CG=CD2 (LEU)
    -126.623    -180.000     -53.377      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
    -126.641    -180.000     -53.359      15.000      -3.557    B|20:N=CA=CB=CG (LEU)
     127.273     180.000      52.727      15.000       3.515    B|220:CA=CB=CG=SD (MET)
     127.427     180.000      52.573      15.000       3.505    B|111:CA=CB=CG=CD2 (LEU)
     127.543     180.000      52.457      15.000       3.497    A|111:CA=CB=CG=CD2 (LEU)
     127.855     180.000      52.145      15.000       3.476    B|201:CG=CD=CE=NZ (LYS)
     111.627      60.000     -51.627      15.000      -3.442    B|223:CB=CG=SD=CE (MET)
     128.581     180.000      51.419      15.000       3.428    A|16:CG=CD=CE=NZ (LYS)
    -111.028     -60.000      51.028      15.000       3.402    A|122:CB=CG=CD=CE (LYS)
     129.982     180.000      50.018      15.000       3.335    A|201:CG=CD=CE=NZ (LYS)
     130.453     180.000      49.547      15.000       3.303    B|104:CA=CB=CG=CD2 (LEU)
    -130.836    -180.000     -49.164      15.000      -3.278    A|12:N=CA=CB=CG (LEU)
    -108.891     -60.000      48.891      15.000       3.259    B|234:N=CA=CB=CG (LYS)
     -11.832     -60.000     -48.168      15.000      -3.211    B|72:N=CA=CB=CG (ARG)
    -131.995    -180.000     -48.005      15.000      -3.200    B|260:N=CA=CB=CG (MET)
    -108.004     -60.000      48.004      15.000       3.200    A|58:N=CA=CB=CG (LEU)
    -132.441    -180.000     -47.559      15.000      -3.171    A|292:N=CA=CB=CG (ARG)
    -132.455    -180.000     -47.545      15.000      -3.170    A|7:N=CA=CB=CG2 (THR)
    -132.661    -180.000     -47.339      15.000      -3.156    B|292:N=CA=CB=CG (ARG)
    -132.982    -180.000     -47.018      15.000      -3.135    A|93:CA=CB=CG=CD2 (LEU)
    -106.809     -60.000      46.809      15.000       3.121    A|209:N=CA=CB=CG (GLU)
    -133.374    -180.000     -46.626      15.000      -3.108    A|186:N=CA=CB=CG (HIS)
    -106.219     -60.000      46.219      15.000       3.081    B|209:N=CA=CB=CG (GLU)
    -133.812    -180.000     -46.188      15.000      -3.079    A|182:CA=CB=CG=CD2 (LEU)
    -134.202    -180.000     -45.798      15.000      -3.053    B|182:CA=CB=CG=CD2 (LEU)
    -105.765     -60.000      45.765      15.000       3.051    B|41:CA=CB=CG=CD2 (LEU)
    -105.483     -60.000      45.483      15.000       3.032    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
       0.068       0.020       3.378    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
       2.639       3.460       0.821       0.200       4.104    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.108       3.870       0.762       0.200       3.812    B|215:CB(LEU)=B|216:CA(PRO)
       2.880       3.590       0.710       0.200       3.548    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.519    B|111:CA=CD1 (LEU)
       2.916       3.590       0.674       0.200       3.368    B|31:CA=CD2 (LEU)
       2.772       3.440       0.668       0.200       3.340    A|93:O(LEU)=A|94:CB(GLU)
       2.929       3.590       0.661       0.200       3.304    A|289:CA=CD1 (LEU)
       2.611       3.270       0.659       0.200       3.296    A|86:O(ASP)=A|87:C(PRO)
       2.784       3.440       0.656       0.200       3.281    A|217:O(GLU)=A|218:CB(GLU)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.263    A|58:CA=CD1 (LEU)
       2.846       3.460       0.614       0.200       3.071    B|24:O(PHE)=B|28:CD2(LEU)
       2.862       3.470       0.608       0.200       3.041    B|218:O(GLU)=B|219:CB(THR)
       2.969       3.570       0.601       0.200       3.005    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)
             5.45                A|21:O (ILE)         
             5.06                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.82                A|7:C (THR)          
             3.31                A|21:CG2 (ILE)       
             3.29                A|80:O (PRO)         
             3.28                B|80:O (PRO)         
             3.24                A|21:CA (ILE)        
             3.20                A|28:CG (LEU)        
             3.19                B|28:CG (LEU)        
             3.12                A|21:CG1 (ILE)       
             3.11                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)        
            95.18                B|35:CG (GLN)        
            95.18                A|35:CG (GLN)        
            92.42                A|154:CG2 (THR)      
            92.42                B|154:CG2 (THR)      
            92.32                A|154:OG1 (THR)      
            92.32                B|154:OG1 (THR)      
            91.06                B|31:CD2 (LEU)       
            91.06                A|31:CD2 (LEU)       
            89.39                B|260:CG (MET)       
            89.39                A|260:CG (MET)       
            89.18                A|28:CD1 (LEU)       
            89.18                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)      
            87.17                B|22:CG (LYS)        
            87.17                A|22:CG (LYS)        
            86.54                A|260:CE (MET)       
            86.54                B|260:CE (MET)       
            86.09                A|177:NE2 (GLN)      
            86.09                B|177:NE2 (GLN)      
            85.38                A|104:CD2 (LEU)      
            85.38                B|104:CD2 (LEU)      
            84.59                A|26:OE2 (GLU)       
            84.59                B|26:OE2 (GLU)       
            84.59                A|230:CE (LYS)       
            84.59                B|230:CE (LYS)       
            82.41                A|28:CD2 (LEU)       
            82.41                B|28:CD2 (LEU)       
            81.27                B|116:NE2 (GLN)      
            81.27                A|116:NE2 (GLN)      
            80.64                B|31:CD1 (LEU)       
            80.64                A|31:CD1 (LEU)       
            80.64                A|230:CD (LYS)       
            80.64                B|230:CD (LYS)       
            80.28                B|26:OE1 (GLU)       
            80.28                A|26:OE1 (GLU)       
            79.36                A|35:OE1 (GLN)       
            79.36                B|35:OE1 (GLN)       
            77.74                B|116:OE1 (GLN)      
            77.74                A|116:OE1 (GLN)      
            77.07                A|9:CG (ARG)         
            77.07                B|9:CG (ARG)         
            76.46                A|9:CD (ARG)         
            76.46                B|9:CD (ARG)         
            74.77                A|120:OD2 (ASP)      
            74.77                B|120:OD2 (ASP)      
            73.53                A|230:NZ (LYS)       
            73.53                B|230:NZ (LYS)       
            73.08                B|35:NE2 (GLN)       
            73.08                A|35:NE2 (GLN)       
            73.00                B|120:OD1 (ASP)      
            73.00                A|120:OD1 (ASP)      
            71.78                B|234:CG (LYS)       
            71.78                A|234:CG (LYS)       
            67.63                B|23:CE1 (TYR)       
            67.63                A|23:CE1 (TYR)       
            65.42                B|234:CE (LYS)       
            65.42                A|234:CE (LYS)       
            64.69                A|234:CD (LYS)       
            64.69                B|234:CD (LYS)       
            60.73                A|230:CG (LYS)       
            60.73                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.339
         7.8     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.1     A|186:CA(HIS)       
         6.1     B|187:CA(PRO)       
         6.0     A|186:O(HIS)        
         5.9     A|10:CA(PRO)        
         5.9     A|86:O(ASP)         
         5.8     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.7     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.5     A|87:C(PRO)         
         5.5     B|10:CA(PRO)        
         5.3     B|86:CA(ASP)        
         5.3     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.2     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.0     A|90:CD(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.9     A|187:N(PRO)        
         4.8     B|222:O(PHE)        
         4.7     A|84:C(VAL)         
         4.7     A|186:C(HIS)        
         4.7     A|89:O(GLU)         
         4.7     A|187:C(PRO)        
         4.6     A|86:C(ASP)         
         4.6     A|93:C(LEU)         
         4.6     A|215:CD2(LEU)      
         4.6     B|86:N(ASP)         
         4.6     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     B|216:CA(PRO)       
         4.4     A|89:CB(GLU)        
         4.4     A|205:OE1(GLN)      
         4.4     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     B|11:CA(PRO)        
         4.3     B|104:CA(LEU)       
         4.2     B|20:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.2     B|89:CA(GLU)        
         4.2     A|152:O(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     B|11:C(PRO)         
         4.1     A|89:CA(GLU)        
         4.1     A|94:CB(GLU)        
         4.1     B|85:CA(ASN)        
         4.1     B|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     B|152:O(PRO)        
         4.1     B|114:CA(LEU)       
         4.1     B|87:CA(PRO)        
         4.1     A|111:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     B|101:CA(PRO)       
         4.0     A|90:C(PRO)         
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     A|46:O(TYR)         
         4.0     B|155:CA(TRP)       
         4.0     A|58:CA(LEU)        
         4.0     B|186:CB(HIS)       
         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|218:CB(GLU)       
         3.9     A|131:CA(ASN)       
         3.8     A|154:CA(THR)       
         3.8     B|222:C(PHE)        
         3.8     A|9:O(ARG)          
         3.8     A|89:C(GLU)         
         3.8     B|122:CB(LYS)       
         3.8     A|217:O(GLU)        
         3.8     A|131:C(ASN)        
         3.8     B|90:CD(PRO)        
         3.8     A|90:CA(PRO)        
         3.7     A|114:CA(LEU)       
         3.7     B|292:CA(ARG)       
         3.7     A|186:CB(HIS)       
         3.7     B|86:C(ASP)         
         3.7     A|292:CA(ARG)       
         3.7     B|292:C(ARG)        
         3.7     B|178:CB(GLU)       
         3.7     B|122:CA(LYS)       
         3.7     B|186:C(HIS)        
         3.7     B|218:N(GLU)        
         3.7     A|292:C(ARG)        
         3.7     A|99:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
