 
 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       0.519      2545.09       0.539
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7548.30       1.178
     TORS split-harmonic tors       1049       0.000       22.79       1.457         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.79                  3080.87       2.937
     TRIG.onal planes (angs)         110       2.000      0.0080       0.400        35.20       0.320
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2017.93       3.030
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6784.97       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5069       4.000                             30482.83
     CHIRAL (gelly semiharmon)       584       5.000                                 7.02
     SIM similarity restraint for NCS and/or TARGET                               9286.90
     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   134.97 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
     134.967     121.700     -13.267       2.500      -5.307    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.208     110.500     -12.708       3.000      -4.236    B|104:CD1=CG=CD2 (LEU)
      99.741     111.000      11.259       2.700       4.170    A|86:N=CA=C (ASP)
     131.309     121.700      -9.609       2.500      -3.844    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.835     111.000      10.165       2.700       3.765    B|218:N=CA=C (GLU)
     101.011     111.000       9.989       2.700       3.700    B|222:N=CA=C (PHE)
     120.980     111.000      -9.980       2.700      -3.696    B|86:N=CA=C (ASP)
     130.799     121.700      -9.099       2.500      -3.640    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.750     121.700      -9.050       2.500      -3.620    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.637     121.700      -8.937       2.500      -3.575    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.585     121.700      -8.885       2.500      -3.554    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.442     115.300      -8.142       2.300      -3.540    B|215:CA=CB=CG (LEU)
     117.373     110.400      -6.973       2.000      -3.486    A|86:CB=CA=C (ASP)
     130.317     121.700      -8.617       2.500      -3.447    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.789     110.300      -6.489       1.900      -3.415    A|154:N=CA=CB (THR)
     101.881     111.000       9.119       2.700       3.377    B|155:N=CA=C (TRP)
     130.103     121.700      -8.403       2.500      -3.361    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.307     113.600      -5.707       1.700      -3.357    A|186:CA=CB=CG (HIS)
     120.008     111.000      -9.008       2.700      -3.336    B|239:N=CA=C (ASN)
     119.984     111.000      -8.984       2.700      -3.327    A|239:N=CA=C (ASN)
     120.536     112.100      -8.436       2.600      -3.245    A|87:N=CA=C (PRO)
     119.716     111.000      -8.716       2.700      -3.228    B|292:N=CA=C (ARG)
     134.715     127.000      -7.715       2.400      -3.214    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     102.337     111.000       8.663       2.700       3.209    A|94:N=CA=C (GLU)
     116.373     110.600      -5.773       1.800      -3.207    B|156:N=CA=CB (ASP)
     119.590     111.000      -8.590       2.700      -3.181    A|147:N=CA=C (LYS)
     103.886     112.100       8.214       2.600       3.159    A|90:N=CA=C (PRO)
     119.520     111.000      -8.520       2.700      -3.156    A|292:N=CA=C (ARG)
     116.274     111.000      -5.274       1.700      -3.102    B|104:CB=CG=CD1 (LEU)
     125.735     117.100      -8.635       2.800      -3.084    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.360     121.700      -7.660       2.500      -3.064    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.326     121.700      -7.626       2.500      -3.050    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.782     111.000       8.218       2.700       3.044    B|46:N=CA=C (TYR)
     119.169     111.000      -8.169       2.700      -3.026    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.486      90.000      85.514      20.000       4.276    B|81:CA=CB=CG=CD1 (PHE)
       8.257      90.000      81.743      20.000       4.087    B|53:CA=CB=CG=CD1 (TRP)
       9.308      90.000      80.692      20.000       4.035    A|53:CA=CB=CG=CD1 (TRP)
    -120.052    -180.000     -59.948      15.000      -3.997    B|60:N=CA=CB=CG (MET)
      10.117      90.000      79.883      20.000       3.994    A|81:CA=CB=CG=CD1 (PHE)
    -119.801     -60.000      59.801      15.000       3.987    A|60:N=CA=CB=CG (MET)
    -119.192     -60.000      59.192      15.000       3.946    B|31:N=CA=CB=CG (LEU)
     118.809      60.000     -58.809      15.000      -3.921    A|22:CB=CG=CD=CE (LYS)
      11.885      90.000      78.115      20.000       3.906    A|139:CA=CB=CG=CD1 (TYR)
      12.602      90.000      77.398      20.000       3.870    B|139:CA=CB=CG=CD1 (TYR)
    -117.748     -60.000      57.748      15.000       3.850    B|94:N=CA=CB=CG (GLU)
       2.635      60.000      57.365      15.000       3.824    B|215:N=CA=CB=CG (LEU)
    -122.939    -180.000     -57.061      15.000      -3.804    B|242:N=CA=CB=CG2 (THR)
    -123.180    -180.000     -56.820      15.000      -3.788    A|31:N=CA=CB=CG (LEU)
     115.530      60.000     -55.530      15.000      -3.702    A|58:CA=CB=CG=CD2 (LEU)
    -115.004     -60.000      55.004      15.000       3.667    B|208:N=CA=CB=CG (LEU)
    -114.766     -60.000      54.766      15.000       3.651    B|206:CB=CG=CD=CE (LYS)
    -114.739     -60.000      54.739      15.000       3.649    A|122:N=CA=CB=CG (LYS)
    -114.670     -60.000      54.670      15.000       3.645    A|206:CB=CG=CD=CE (LYS)
    -125.364    -180.000     -54.636      15.000      -3.642    B|275:CA=CB=CG=CD (ARG)
    -125.407    -180.000     -54.593      15.000      -3.640    A|275:CA=CB=CG=CD (ARG)
    -125.810    -180.000     -54.190      15.000      -3.613    B|287:N=CA=CB=SG (CYS)
     126.495     180.000      53.505      15.000       3.567    B|289:CA=CB=CG=CD2 (LEU)
     126.562     180.000      53.438      15.000       3.563    A|289:CA=CB=CG=CD2 (LEU)
    -126.605    -180.000     -53.395      15.000      -3.560    B|20:N=CA=CB=CG (LEU)
    -126.614    -180.000     -53.386      15.000      -3.559    A|287:N=CA=CB=SG (CYS)
     127.200     180.000      52.800      15.000       3.520    B|111:CA=CB=CG=CD2 (LEU)
     127.396     180.000      52.604      15.000       3.507    A|111:CA=CB=CG=CD2 (LEU)
     127.842     180.000      52.158      15.000       3.477    B|220:CA=CB=CG=SD (MET)
    -111.982     -60.000      51.982      15.000       3.465    A|122:CB=CG=CD=CE (LYS)
     128.167     180.000      51.833      15.000       3.456    A|16:CG=CD=CE=NZ (LYS)
    -110.578     -60.000      50.578      15.000       3.372    B|234:N=CA=CB=CG (LYS)
     130.276     180.000      49.724      15.000       3.315    B|201:CG=CD=CE=NZ (LYS)
     109.397      60.000     -49.397      15.000      -3.293    B|223:CB=CG=SD=CE (MET)
     130.627     180.000      49.373      15.000       3.292    B|104:CA=CB=CG=CD2 (LEU)
    -130.827    -180.000     -49.173      15.000      -3.278    A|12:N=CA=CB=CG (LEU)
     -11.761     -60.000     -48.239      15.000      -3.216    B|72:N=CA=CB=CG (ARG)
    -131.995    -180.000     -48.005      15.000      -3.200    B|260:N=CA=CB=CG (MET)
    -132.082    -180.000     -47.918      15.000      -3.195    A|292:N=CA=CB=CG (ARG)
    -132.185    -180.000     -47.815      15.000      -3.188    A|7:N=CA=CB=CG2 (THR)
    -132.252    -180.000     -47.748      15.000      -3.183    B|292:N=CA=CB=CG (ARG)
     132.391     180.000      47.609      15.000       3.174    A|201:CG=CD=CE=NZ (LYS)
    -106.880     -60.000      46.880      15.000       3.125    A|209:N=CA=CB=CG (GLU)
    -106.835     -60.000      46.835      15.000       3.122    A|58:N=CA=CB=CG (LEU)
    -133.671    -180.000     -46.329      15.000      -3.089    A|182:CA=CB=CG=CD2 (LEU)
    -133.767    -180.000     -46.233      15.000      -3.082    A|186:N=CA=CB=CG (HIS)
    -106.184     -60.000      46.184      15.000       3.079    B|209:N=CA=CB=CG (GLU)
    -106.039     -60.000      46.039      15.000       3.069    B|41:CA=CB=CG=CD2 (LEU)
    -134.193    -180.000     -45.807      15.000      -3.054    B|182:CA=CB=CG=CD2 (LEU)
    -105.749     -60.000      45.749      15.000       3.050    A|41:CA=CB=CG=CD2 (LEU)
    -134.420    -180.000     -45.580      15.000      -3.039    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       3.500    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
       2.656       3.460       0.804       0.200       4.018    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.107       3.870       0.763       0.200       3.815    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)
       2.922       3.590       0.668       0.200       3.341    B|31:CA=CD2 (LEU)
       2.776       3.440       0.664       0.200       3.322    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       3.202    A|217:O(GLU)=A|218:CB(GLU)
       2.963       3.570       0.607       0.200       3.033    B|18:CA(VAL)=B|19:CD(PRO)
       2.867       3.470       0.603       0.200       3.016    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)
             5.43                A|21:O (ILE)         
             5.20                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.69                B|156:N (ASP)        
             3.62                A|7:C (THR)          
             3.26                A|28:CG (LEU)        
             3.26                B|28:CG (LEU)        
             3.22                A|21:CA (ILE)        
             3.20                A|21:CG2 (ILE)       
             3.20                A|21:CG1 (ILE)       
             3.09                A|80:O (PRO)         
             3.08                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)        
            95.18                B|35:CG (GLN)        
            95.18                A|35:CG (GLN)        
            92.96                A|154:OG1 (THR)      
            92.96                B|154:OG1 (THR)      
            92.13                B|154:CG2 (THR)      
            92.13                A|154:CG2 (THR)      
            91.08                B|31:CD2 (LEU)       
            91.08                A|31:CD2 (LEU)       
            89.45                B|28:CD1 (LEU)       
            89.45                A|28:CD1 (LEU)       
            89.36                A|260:CG (MET)       
            89.36                B|260:CG (MET)       
            89.10                B|104:CD1 (LEU)      
            89.10                A|104:CD1 (LEU)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            87.12                B|22:CG (LYS)        
            87.12                A|22:CG (LYS)        
            86.61                B|260:CE (MET)       
            86.61                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)      
            84.67                A|26:OE2 (GLU)       
            84.67                B|26:OE2 (GLU)       
            84.51                A|230:CE (LYS)       
            84.51                B|230:CE (LYS)       
            82.07                A|28:CD2 (LEU)       
            82.07                B|28:CD2 (LEU)       
            81.05                B|116:NE2 (GLN)      
            81.05                A|116:NE2 (GLN)      
            80.74                B|31:CD1 (LEU)       
            80.74                A|31:CD1 (LEU)       
            80.49                B|230:CD (LYS)       
            80.49                A|230:CD (LYS)       
            80.26                B|26:OE1 (GLU)       
            80.26                A|26:OE1 (GLU)       
            79.32                A|35:OE1 (GLN)       
            79.32                B|35:OE1 (GLN)       
            77.85                B|116:OE1 (GLN)      
            77.85                A|116:OE1 (GLN)      
            76.48                A|9:CG (ARG)         
            76.48                B|9:CG (ARG)         
            75.86                A|9:CD (ARG)         
            75.86                B|9:CD (ARG)         
            74.99                B|120:OD2 (ASP)      
            74.99                A|120:OD2 (ASP)      
            73.48                B|230:NZ (LYS)       
            73.48                A|230:NZ (LYS)       
            73.11                A|35:NE2 (GLN)       
            73.11                B|35:NE2 (GLN)       
            72.87                A|120:OD1 (ASP)      
            72.87                B|120:OD1 (ASP)      
            70.25                A|234:CG (LYS)       
            70.25                B|234:CG (LYS)       
            67.44                B|23:CE1 (TYR)       
            67.44                A|23:CE1 (TYR)       
            64.52                B|234:CE (LYS)       
            64.52                A|234:CE (LYS)       
            63.77                A|234:CD (LYS)       
            63.77                B|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.363
         7.7     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     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)       
         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|186:O(HIS)        
         5.8     A|85:C(ASN)         
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.5     A|87:C(PRO)         
         5.5     B|10:CA(PRO)        
         5.4     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     B|186:CA(HIS)       
         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|186:C(HIS)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|187:C(PRO)        
         4.5     A|87:CA(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     A|215:CD2(LEU)      
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.4     A|9:CA(ARG)         
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     A|205:OE1(GLN)      
         4.2     B|12:CA(LEU)        
         4.2     A|84:CA(VAL)        
         4.2     B|104:CA(LEU)       
         4.2     B|89:CA(GLU)        
         4.1     A|94:CB(GLU)        
         4.1     A|89:CA(GLU)        
         4.1     A|11:N(PRO)         
         4.1     B|111:CA(LEU)       
         4.1     B|11:C(PRO)         
         4.1     A|152:O(PRO)        
         4.0     B|90:C(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     A|90:C(PRO)         
         4.0     B|114:CA(LEU)       
         4.0     B|186:CB(HIS)       
         4.0     B|122:N(LYS)        
         4.0     B|46:O(TYR)         
         4.0     B|101:CA(PRO)       
         4.0     B|85:CA(ASN)        
         4.0     B|152:O(PRO)        
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     A|46:O(TYR)         
         4.0     B|87:CA(PRO)        
         3.9     A|58:CA(LEU)        
         3.9     B|84:C(VAL)         
         3.9     A|289:CA(LEU)       
         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)       
         3.8     A|154:CA(THR)       
         3.8     B|90:CD(PRO)        
         3.8     B|86:C(ASP)         
         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     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)
