 
 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      2550.62       0.541
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7548.61       1.178
     TORS split-harmonic tors       1049       0.000       22.88       1.462         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.88                  3094.92       2.950
     TRIG.onal planes (angs)         110       2.000      0.0080       0.400        35.15       0.320
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2006.43       3.013
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6776.72       1.436
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5079       4.000                             30528.71
     CHIRAL (gelly semiharmon)       584       5.000                                 6.73
     SIM similarity restraint for NCS and/or TARGET                               9323.75
     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   135.03 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
     135.029     121.700     -13.329       2.500      -5.331    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.761     111.000      11.239       2.700       4.162    A|86:N=CA=C (ASP)
     122.643     110.500     -12.143       3.000      -4.048    B|104:CD1=CG=CD2 (LEU)
     131.746     121.700     -10.046       2.500      -4.019    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.462     111.000     -10.462       2.700      -3.875    B|86:N=CA=C (ASP)
     100.792     111.000      10.208       2.700       3.781    B|218:N=CA=C (GLU)
     100.806     111.000      10.194       2.700       3.775    B|222:N=CA=C (PHE)
     130.856     121.700      -9.156       2.500      -3.662    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.731     121.700      -9.031       2.500      -3.612    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.674     121.700      -8.974       2.500      -3.590    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.666     121.700      -8.966       2.500      -3.586    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     117.297     110.400      -6.897       2.000      -3.449    A|86:CB=CA=C (ASP)
     130.278     121.700      -8.578       2.500      -3.431    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.848     111.000       9.152       2.700       3.390    B|155:N=CA=C (TRP)
     116.692     110.300      -6.392       1.900      -3.364    A|154:N=CA=CB (THR)
     120.042     111.000      -9.042       2.700      -3.349    A|239:N=CA=C (ASN)
     122.994     115.300      -7.694       2.300      -3.345    B|215:CA=CB=CG (LEU)
     120.021     111.000      -9.021       2.700      -3.341    B|239:N=CA=C (ASN)
     119.252     113.600      -5.652       1.700      -3.325    A|186:CA=CB=CG (HIS)
     130.008     121.700      -8.308       2.500      -3.323    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.878     111.000      -8.878       2.700      -3.288    A|147:N=CA=C (LYS)
     134.792     127.000      -7.792       2.400      -3.247    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.670     111.000      -8.670       2.700      -3.211    B|292:N=CA=C (ARG)
     116.297     110.600      -5.697       1.800      -3.165    B|156:N=CA=CB (ASP)
     103.874     112.100       8.226       2.600       3.164    A|90:N=CA=C (PRO)
     119.489     111.000      -8.489       2.700      -3.144    A|292:N=CA=C (ARG)
     125.841     117.100      -8.741       2.800      -3.122    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.189     112.100      -8.089       2.600      -3.111    A|87:N=CA=C (PRO)
     102.762     111.000       8.238       2.700       3.051    B|223:N=CA=C (MET)
     120.718     113.100      -7.618       2.500      -3.047    A|88:N=CA=C (GLY)
     119.197     111.000      -8.197       2.700      -3.036    B|122:N=CA=C (LYS)
     102.806     111.000       8.194       2.700       3.035    A|94:N=CA=C (GLU)
     129.280     121.700      -7.580       2.500      -3.032    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.829     111.000       8.171       2.700       3.026    B|46:N=CA=C (TYR)
     129.262     121.700      -7.562       2.500      -3.025    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     118.036     111.700      -6.336       2.100      -3.017    A|87:CB=CA=C (PRO)
     102.858     111.000       8.142       2.700       3.016    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.246      90.000      85.754      20.000       4.288    B|81:CA=CB=CG=CD1 (PHE)
       8.313      90.000      81.687      20.000       4.084    B|53:CA=CB=CG=CD1 (TRP)
       9.666      90.000      80.334      20.000       4.017    A|53:CA=CB=CG=CD1 (TRP)
       9.990      90.000      80.010      20.000       4.001    A|81:CA=CB=CG=CD1 (PHE)
    -119.878     -60.000      59.878      15.000       3.992    B|60:N=CA=CB=CG (MET)
    -119.715     -60.000      59.715      15.000       3.981    B|31:N=CA=CB=CG (LEU)
    -119.665     -60.000      59.665      15.000       3.978    A|60:N=CA=CB=CG (MET)
    -119.539     -60.000      59.539      15.000       3.969    B|94:N=CA=CB=CG (GLU)
      12.019      90.000      77.981      20.000       3.899    A|139:CA=CB=CG=CD1 (TYR)
      12.699      90.000      77.301      20.000       3.865    B|139:CA=CB=CG=CD1 (TYR)
     117.596      60.000     -57.596      15.000      -3.840    A|58:CA=CB=CG=CD2 (LEU)
     117.171      60.000     -57.171      15.000      -3.811    A|22:CB=CG=CD=CE (LYS)
       3.146      60.000      56.854      15.000       3.790    B|215:N=CA=CB=CG (LEU)
    -123.279    -180.000     -56.721      15.000      -3.781    B|242:N=CA=CB=CG2 (THR)
    -116.492     -60.000      56.492      15.000       3.766    A|122:N=CA=CB=CG (LYS)
    -124.494    -180.000     -55.506      15.000      -3.700    A|31:N=CA=CB=CG (LEU)
    -115.473     -60.000      55.473      15.000       3.698    B|208:N=CA=CB=CG (LEU)
    -125.640    -180.000     -54.360      15.000      -3.624    B|275:CA=CB=CG=CD (ARG)
     125.650     180.000      54.350      15.000       3.623    B|289:CA=CB=CG=CD2 (LEU)
     125.653     180.000      54.347      15.000       3.623    A|289:CA=CB=CG=CD2 (LEU)
    -114.318     -60.000      54.318      15.000       3.621    A|206:CB=CG=CD=CE (LYS)
    -125.711    -180.000     -54.289      15.000      -3.619    A|275:CA=CB=CG=CD (ARG)
    -125.721    -180.000     -54.279      15.000      -3.619    B|287:N=CA=CB=SG (CYS)
    -113.952     -60.000      53.952      15.000       3.597    B|206:CB=CG=CD=CE (LYS)
     126.547     180.000      53.453      15.000       3.564    B|201:CG=CD=CE=NZ (LYS)
    -126.611    -180.000     -53.389      15.000      -3.559    A|287:N=CA=CB=SG (CYS)
    -126.779    -180.000     -53.221      15.000      -3.548    B|20:N=CA=CB=CG (LEU)
     126.952     180.000      53.048      15.000       3.537    B|220:CA=CB=CG=SD (MET)
     112.850      60.000     -52.850      15.000      -3.523    B|223:CB=CG=SD=CE (MET)
     127.572     180.000      52.428      15.000       3.495    B|111:CA=CB=CG=CD2 (LEU)
     127.635     180.000      52.365      15.000       3.491    A|111:CA=CB=CG=CD2 (LEU)
     128.640     180.000      51.360      15.000       3.424    A|201:CG=CD=CE=NZ (LYS)
     128.760     180.000      51.240      15.000       3.416    A|16:CG=CD=CE=NZ (LYS)
    -110.473     -60.000      50.473      15.000       3.365    A|122:CB=CG=CD=CE (LYS)
     130.318     180.000      49.682      15.000       3.312    B|104:CA=CB=CG=CD2 (LEU)
    -130.865    -180.000     -49.135      15.000      -3.276    A|12:N=CA=CB=CG (LEU)
    -108.708     -60.000      48.708      15.000       3.247    A|58:N=CA=CB=CG (LEU)
     -11.872     -60.000     -48.128      15.000      -3.209    B|72:N=CA=CB=CG (ARG)
    -131.986    -180.000     -48.014      15.000      -3.201    B|260:N=CA=CB=CG (MET)
    -107.982     -60.000      47.982      15.000       3.199    B|234:N=CA=CB=CG (LYS)
    -132.155    -180.000     -47.845      15.000      -3.190    A|93:CA=CB=CG=CD2 (LEU)
    -132.635    -180.000     -47.365      15.000      -3.158    A|292:N=CA=CB=CG (ARG)
    -132.648    -180.000     -47.352      15.000      -3.157    A|7:N=CA=CB=CG2 (THR)
    -132.906    -180.000     -47.094      15.000      -3.140    B|292:N=CA=CB=CG (ARG)
    -133.158    -180.000     -46.842      15.000      -3.123    A|186:N=CA=CB=CG (HIS)
    -106.795     -60.000      46.795      15.000       3.120    A|209:N=CA=CB=CG (GLU)
    -106.320     -60.000      46.320      15.000       3.088    B|58:CA=CB=CG=CD2 (LEU)
    -106.217     -60.000      46.217      15.000       3.081    B|209:N=CA=CB=CG (GLU)
    -133.900    -180.000     -46.100      15.000      -3.073    A|182:CA=CB=CG=CD2 (LEU)
    -134.230    -180.000     -45.770      15.000      -3.051    B|182:CA=CB=CG=CD2 (LEU)
    -105.626     -60.000      45.626      15.000       3.042    B|41:CA=CB=CG=CD2 (LEU)
    -105.351     -60.000      45.351      15.000       3.023    A|41:CA=CB=CG=CD2 (LEU)
    -105.042     -60.000      45.042      15.000       3.003    A|220:N=CA=CB=CG (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.067       0.020       3.329    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.043    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.637       3.460       0.823       0.200       4.115    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.796    B|215:CB(LEU)=B|216:CA(PRO)
       2.879       3.590       0.711       0.200       3.553    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.520    B|111:CA=CD1 (LEU)
       2.915       3.590       0.675       0.200       3.377    B|31:CA=CD2 (LEU)
       2.770       3.440       0.670       0.200       3.349    A|93:O(LEU)=A|94:CB(GLU)
       2.777       3.440       0.663       0.200       3.316    A|217:O(GLU)=A|218:CB(GLU)
       2.930       3.590       0.660       0.200       3.302    A|289:CA=CD1 (LEU)
       2.613       3.270       0.657       0.200       3.285    A|86:O(ASP)=A|87:C(PRO)
       2.934       3.590       0.656       0.200       3.280    B|289:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.261    A|58:CA=CD1 (LEU)
       2.832       3.460       0.628       0.200       3.138    B|24:O(PHE)=B|28:CD2(LEU)
       2.858       3.470       0.612       0.200       3.059    B|218:O(GLU)=B|219:CB(THR)
       2.970       3.570       0.600       0.200       3.002    A|86:CA(ASP)=A|87: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)
             5.43                A|21:O (ILE)         
             5.01                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.94                A|7:C (THR)          
             3.37                A|21:CG2 (ILE)       
             3.34                A|80:O (PRO)         
             3.33                B|80:O (PRO)         
             3.28                A|21:CA (ILE)        
             3.11                A|21:C (ILE)         
             3.09                A|21:CG1 (ILE)       
             3.09                A|28:CG (LEU)        
             3.08                B|28:CG (LEU)        
 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)        
            95.23                A|35:CG (GLN)        
            95.23                B|35:CG (GLN)        
            92.59                A|154:CG2 (THR)      
            92.59                B|154:CG2 (THR)      
            91.95                A|154:OG1 (THR)      
            91.95                B|154:OG1 (THR)      
            91.07                B|31:CD2 (LEU)       
            91.07                A|31:CD2 (LEU)       
            89.41                B|260:CG (MET)       
            89.41                A|260:CG (MET)       
            89.11                B|104:CD1 (LEU)      
            89.11                A|104:CD1 (LEU)      
            88.94                B|28:CD1 (LEU)       
            88.94                A|28:CD1 (LEU)       
            88.05                A|177:OE1 (GLN)      
            88.05                B|177:OE1 (GLN)      
            87.16                B|22:CG (LYS)        
            87.16                A|22:CG (LYS)        
            86.50                A|260:CE (MET)       
            86.50                B|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.20                A|104:CD2 (LEU)      
            85.20                B|104:CD2 (LEU)      
            84.53                A|26:OE2 (GLU)       
            84.53                B|26:OE2 (GLU)       
            84.51                B|230:CE (LYS)       
            84.51                A|230:CE (LYS)       
            82.56                B|28:CD2 (LEU)       
            82.56                A|28:CD2 (LEU)       
            81.40                A|116:NE2 (GLN)      
            81.40                B|116:NE2 (GLN)      
            80.76                B|230:CD (LYS)       
            80.76                A|230:CD (LYS)       
            80.63                B|31:CD1 (LEU)       
            80.63                A|31:CD1 (LEU)       
            80.28                A|26:OE1 (GLU)       
            80.28                B|26:OE1 (GLU)       
            79.31                A|35:OE1 (GLN)       
            79.31                B|35:OE1 (GLN)       
            77.69                B|116:OE1 (GLN)      
            77.69                A|116:OE1 (GLN)      
            77.36                A|9:CG (ARG)         
            77.36                B|9:CG (ARG)         
            76.76                A|9:CD (ARG)         
            76.76                B|9:CD (ARG)         
            74.76                A|120:OD2 (ASP)      
            74.76                B|120:OD2 (ASP)      
            73.50                A|230:NZ (LYS)       
            73.50                B|230:NZ (LYS)       
            73.08                A|35:NE2 (GLN)       
            73.08                B|35:NE2 (GLN)       
            72.99                A|120:OD1 (ASP)      
            72.99                B|120:OD1 (ASP)      
            72.57                A|234:CG (LYS)       
            72.57                B|234:CG (LYS)       
            67.72                B|23:CE1 (TYR)       
            67.72                A|23:CE1 (TYR)       
            65.84                A|234:CE (LYS)       
            65.84                B|234:CE (LYS)       
            65.30                A|234:CD (LYS)       
            65.30                B|234:CD (LYS)       
            61.36                B|230:CG (LYS)       
            61.36                A|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)        
         7.8     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:O(HIS)        
         6.1     B|187:CA(PRO)       
         6.0     A|186:CA(HIS)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.7     A|187:CD(PRO)       
         5.5     B|215:CA(LEU)       
         5.5     A|87:C(PRO)         
         5.4     B|10:CA(PRO)        
         5.3     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.2     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.0     B|156:N(ASP)        
         5.0     A|90:CD(PRO)        
         4.9     A|11:C(PRO)         
         4.9     A|187:N(PRO)        
         4.9     B|222:O(PHE)        
         4.9     B|156:CA(ASP)       
         4.8     A|186:C(HIS)        
         4.7     A|187:C(PRO)        
         4.7     A|89:O(GLU)         
         4.7     A|84:C(VAL)         
         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)        
         4.5     B|216:CA(PRO)       
         4.4     A|87:CA(PRO)        
         4.4     A|205:OE1(GLN)      
         4.4     A|89:CB(GLU)        
         4.3     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     B|104:CA(LEU)       
         4.3     A|11:N(PRO)         
         4.2     B|20:CA(LEU)        
         4.2     B|11:CA(PRO)        
         4.2     A|152:O(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     B|89:CA(GLU)        
         4.2     A|89:CA(GLU)        
         4.2     B|11:C(PRO)         
         4.1     B|152:O(PRO)        
         4.1     B|87:CA(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     B|85:CA(ASN)        
         4.1     A|84:CA(VAL)        
         4.1     A|111:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|90:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     A|58:CA(LEU)        
         4.0     A|46:O(TYR)         
         3.9     B|84:C(VAL)         
         3.9     A|218:CB(GLU)       
         3.9     B|155:CA(TRP)       
         3.9     A|289:CA(LEU)       
         3.9     A|217:O(GLU)        
         3.9     B|186:CB(HIS)       
         3.9     B|90:C(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|9:O(ARG)          
         3.9     A|131:CA(ASN)       
         3.8     A|90:N(PRO)         
         3.8     A|89:C(GLU)         
         3.8     B|122:CB(LYS)       
         3.8     A|154:CA(THR)       
         3.8     B|222:C(PHE)        
         3.8     A|131:C(ASN)        
         3.7     A|114:CA(LEU)       
         3.7     B|90:CD(PRO)        
         3.7     B|292:CA(ARG)       
         3.7     A|90:CA(PRO)        
         3.7     A|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     B|292:C(ARG)        
         3.7     B|122:CA(LYS)       
         3.7     B|218:N(GLU)        
         3.7     A|99:CA(THR)        
         3.7     B|89:CB(GLU)        
         3.6     A|292:C(ARG)        
         3.6     A|186:CB(HIS)       
         3.6     B|186:C(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
