 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0103       0.527      2618.12       0.555
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7580.96       1.183
     TORS split-harmonic tors       1049       0.000       23.11       1.477         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.11                  3141.16       2.994
     TRIG.onal planes (angs)         110       2.000      0.0080       0.399        34.95       0.318
     PLAN general plane (angs)       666       5.000      0.0157       0.787      2062.17       3.096
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6788.52       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5094       4.000                             30816.17
     CHIRAL (gelly semiharmon)       584       5.000                                10.17
     SIM similarity restraint for NCS and/or TARGET                               9553.64
     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                           2.95 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.4 sigs   135.24 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.638       1.506      -0.132       0.039      -3.375    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.238     121.700     -13.538       2.500      -5.415    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.087     111.000      11.913       2.700       4.412    A|86:N=CA=C (ASP)
      99.773     111.000      11.227       2.700       4.158    B|222:N=CA=C (PHE)
     131.807     121.700     -10.107       2.500      -4.043    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.090     111.000      10.910       2.700       4.041    B|218:N=CA=C (GLU)
     121.818     111.600     -10.218       2.700      -3.784    B|185:CB=CA=C (THR)
     121.067     111.000     -10.067       2.700      -3.729    B|86:N=CA=C (ASP)
     130.986     121.700      -9.286       2.500      -3.714    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.927     121.700      -9.227       2.500      -3.691    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.520     110.500     -11.020       3.000      -3.673    B|104:CD1=CG=CD2 (LEU)
     130.851     121.700      -9.151       2.500      -3.660    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.688     121.700      -8.988       2.500      -3.595    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     135.570     127.000      -8.570       2.400      -3.571    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     123.365     115.300      -8.065       2.300      -3.507    B|215:CA=CB=CG (LEU)
     101.633     111.000       9.367       2.700       3.469    B|155:N=CA=C (TRP)
     130.275     121.700      -8.575       2.500      -3.430    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.238     111.000      -9.238       2.700      -3.421    A|239:N=CA=C (ASN)
     120.961     112.100      -8.861       2.600      -3.408    A|87:N=CA=C (PRO)
     120.096     111.000      -9.096       2.700      -3.369    B|239:N=CA=C (ASN)
     119.859     111.000      -8.859       2.700      -3.281    B|122:N=CA=C (LYS)
     102.185     111.000       8.815       2.700       3.265    A|93:N=CA=C (LEU)
     118.547     111.700      -6.847       2.100      -3.261    A|87:CB=CA=C (PRO)
     116.442     110.300      -6.142       1.900      -3.233    A|154:N=CA=CB (THR)
     129.698     121.700      -7.998       2.500      -3.199    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.033     113.600      -5.433       1.700      -3.196    A|186:CA=CB=CG (HIS)
     125.986     117.100      -8.886       2.800      -3.173    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.554     111.000      -8.554       2.700      -3.168    A|147:N=CA=C (LYS)
     119.528     111.000      -8.528       2.700      -3.159    B|292:N=CA=C (ARG)
     119.338     111.000      -8.338       2.700      -3.088    A|292:N=CA=C (ARG)
     102.757     111.000       8.243       2.700       3.053    B|223:N=CA=C (MET)
     120.083     113.400      -6.683       2.200      -3.038    B|178:CA=CB=CG (GLU)
     125.574     117.100      -8.474       2.800      -3.026    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     116.013     110.600      -5.413       1.800      -3.007    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.203      90.000      86.797      20.000       4.340    B|81:CA=CB=CG=CD1 (PHE)
       8.618      90.000      81.382      20.000       4.069    B|53:CA=CB=CG=CD1 (TRP)
       8.657      90.000      81.343      20.000       4.067    A|81:CA=CB=CG=CD1 (PHE)
       9.554      90.000      80.446      20.000       4.022    A|53:CA=CB=CG=CD1 (TRP)
    -119.841     -60.000      59.841      15.000       3.989    B|60:N=CA=CB=CG (MET)
    -119.362     -60.000      59.362      15.000       3.957    A|60:N=CA=CB=CG (MET)
     121.659     180.000      58.341      15.000       3.889    A|289:CA=CB=CG=CD2 (LEU)
     121.841     180.000      58.159      15.000       3.877    B|289:CA=CB=CG=CD2 (LEU)
      12.640      90.000      77.360      20.000       3.868    A|139:CA=CB=CG=CD1 (TYR)
      13.181      90.000      76.819      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
    -122.909    -180.000     -57.091      15.000      -3.806    A|122:N=CA=CB=CG (LYS)
    -117.019     -60.000      57.019      15.000       3.801    B|208:N=CA=CB=CG (LEU)
    -123.249    -180.000     -56.751      15.000      -3.783    B|31:N=CA=CB=CG (LEU)
     116.622      60.000     -56.622      15.000      -3.775    A|201:CG=CD=CE=NZ (LYS)
    -123.809    -180.000     -56.191      15.000      -3.746    A|93:CA=CB=CG=CD2 (LEU)
    -123.914    -180.000     -56.086      15.000      -3.739    A|31:N=CA=CB=CG (LEU)
     124.174     180.000      55.826      15.000       3.722    B|220:CA=CB=CG=SD (MET)
    -124.306    -180.000     -55.694      15.000      -3.713    B|242:N=CA=CB=CG2 (THR)
     124.419     180.000      55.581      15.000       3.705    B|223:CB=CG=SD=CE (MET)
    -124.515    -180.000     -55.485      15.000      -3.699    B|58:CA=CB=CG=CD2 (LEU)
    -124.520    -180.000     -55.480      15.000      -3.699    B|20:N=CA=CB=CG (LEU)
     115.417      60.000     -55.417      15.000      -3.694    A|94:CA=CB=CG=CD (GLU)
    -115.399     -60.000      55.399      15.000       3.693    A|58:N=CA=CB=CG (LEU)
     115.165      60.000     -55.165      15.000      -3.678    B|201:CG=CD=CE=NZ (LYS)
    -124.900    -180.000     -55.100      15.000      -3.673    B|287:N=CA=CB=SG (CYS)
    -114.816     -60.000      54.816      15.000       3.654    A|220:N=CA=CB=CG (MET)
    -125.816    -180.000     -54.184      15.000      -3.612    A|287:N=CA=CB=SG (CYS)
     113.372      60.000     -53.372      15.000      -3.558    A|22:CB=CG=CD=CE (LYS)
    -126.803    -180.000     -53.197      15.000      -3.546    B|275:CA=CB=CG=CD (ARG)
    -126.945    -180.000     -53.055      15.000      -3.537    A|275:CA=CB=CG=CD (ARG)
    -112.734     -60.000      52.734      15.000       3.516    B|58:N=CA=CB=CG (LEU)
       7.281      60.000      52.719      15.000       3.515    B|215:N=CA=CB=CG (LEU)
    -127.547    -180.000     -52.453      15.000      -3.497    B|94:N=CA=CB=CG (GLU)
     128.068     180.000      51.932      15.000       3.462    A|111:CA=CB=CG=CD2 (LEU)
     128.088     180.000      51.912      15.000       3.461    B|104:CA=CB=CG=CD2 (LEU)
     128.356     180.000      51.644      15.000       3.443    A|16:CG=CD=CE=NZ (LYS)
     128.564     180.000      51.436      15.000       3.429    B|111:CA=CB=CG=CD2 (LEU)
    -111.415     -60.000      51.415      15.000       3.428    A|206:CB=CG=CD=CE (LYS)
     111.145      60.000     -51.145      15.000      -3.410    A|122:CA=CB=CG=CD (LYS)
    -129.072    -180.000     -50.928      15.000      -3.395    B|9:N=CA=CB=CG (ARG)
    -110.432     -60.000      50.432      15.000       3.362    B|206:CB=CG=CD=CE (LYS)
    -131.628    -180.000     -48.372      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.794    -180.000     -48.206      15.000      -3.214    A|186:N=CA=CB=CG (HIS)
    -132.138    -180.000     -47.862      15.000      -3.191    B|260:N=CA=CB=CG (MET)
    -132.973    -180.000     -47.027      15.000      -3.135    A|106:CA=CB=CG=CD (LYS)
    -132.977    -180.000     -47.023      15.000      -3.135    A|289:N=CA=CB=CG (LEU)
     -13.060     -60.000     -46.940      15.000      -3.129    B|72:N=CA=CB=CG (ARG)
    -133.150    -180.000     -46.850      15.000      -3.123    B|289:N=CA=CB=CG (LEU)
    -106.662     -60.000      46.662      15.000       3.111    A|209:N=CA=CB=CG (GLU)
      13.352      60.000      46.648      15.000       3.110    B|247:N=CA=CB=CG (LEU)
    -106.420     -60.000      46.420      15.000       3.095    B|209:N=CA=CB=CG (GLU)
     134.098     180.000      45.902      15.000       3.060    A|58:CA=CB=CG=CD2 (LEU)
    -134.391    -180.000     -45.609      15.000      -3.041    A|182:CA=CB=CG=CD2 (LEU)
    -105.520     -60.000      45.520      15.000       3.035    A|122:CB=CG=CD=CE (LYS)
      14.853      60.000      45.147      15.000       3.010    A|247:N=CA=CB=CG (LEU)
     105.100      60.000     -45.100      15.000      -3.007    B|154:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.069       0.020       3.471    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.063       0.020       3.133    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
       3.125       3.870       0.745       0.200       3.727    B|215:CB(LEU)=B|216:CA(PRO)
       2.748       3.460       0.712       0.200       3.562    B|24:O(PHE)=B|28:CD2(LEU)
       2.879       3.590       0.711       0.200       3.556    A|111:CA=CD1 (LEU)
       2.884       3.590       0.706       0.200       3.530    B|111:CA=CD1 (LEU)
       2.909       3.590       0.681       0.200       3.404    A|58:CA=CD1 (LEU)
       2.596       3.270       0.674       0.200       3.372    A|86:O(ASP)=A|87:C(PRO)
       2.601       3.270       0.669       0.200       3.345    A|185:C(THR)=A|186:O(HIS)
       2.773       3.440       0.667       0.200       3.336    A|93:O(LEU)=A|94:CB(GLU)
       2.923       3.590       0.667       0.200       3.334    B|31:CA=CD2 (LEU)
       2.526       3.190       0.664       0.200       3.321    A|186:O(HIS)=A|187:CD(PRO)
       2.933       3.590       0.657       0.200       3.283    A|289:CA=CD1 (LEU)
       2.940       3.590       0.650       0.200       3.252    B|289:CA=CD1 (LEU)
       2.792       3.440       0.648       0.200       3.240    B|222:O(PHE)=B|223:CB(MET)
       2.837       3.470       0.633       0.200       3.166    B|218:O(GLU)=B|219:CB(THR)
       2.916       3.540       0.624       0.200       3.120    B|122:CB=CE (LYS)
       2.818       3.440       0.622       0.200       3.112    A|217:O(GLU)=A|218:CB(GLU)
       2.949       3.570       0.621       0.200       3.107    A|86:CA(ASP)=A|87:CD(PRO)
       2.971       3.590       0.619       0.200       3.097    B|104:CA=CD1 (LEU)
       2.836       3.440       0.604       0.200       3.020    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             4.97                A|7:O (THR)          
             4.79                A|156:N (ASP)        
             4.68                B|156:N (ASP)        
             4.43                A|21:O (ILE)         
             4.34                A|7:C (THR)          
             3.70                A|204:CD1 (ILE)      
             3.68                B|204:CD1 (ILE)      
             3.65                A|21:CG2 (ILE)       
             3.58                A|21:CA (ILE)        
             3.36                A|21:CG1 (ILE)       
             3.09                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)        
            95.75                A|35:CG (GLN)        
            95.75                B|35:CG (GLN)        
            93.78                A|154:CG2 (THR)      
            93.78                B|154:CG2 (THR)      
            91.75                A|31:CD2 (LEU)       
            91.75                B|31:CD2 (LEU)       
            89.59                B|260:CG (MET)       
            89.59                A|260:CG (MET)       
            88.99                A|104:CD1 (LEU)      
            88.99                B|104:CD1 (LEU)      
            88.27                B|28:CD1 (LEU)       
            88.27                A|28:CD1 (LEU)       
            87.98                A|177:OE1 (GLN)      
            87.98                B|177:OE1 (GLN)      
            87.89                A|154:OG1 (THR)      
            87.89                B|154:OG1 (THR)      
            86.54                B|22:CG (LYS)        
            86.54                A|22:CG (LYS)        
            86.48                B|260:CE (MET)       
            86.48                A|260:CE (MET)       
            86.06                A|177:NE2 (GLN)      
            86.06                B|177:NE2 (GLN)      
            84.65                B|230:CE (LYS)       
            84.65                A|230:CE (LYS)       
            84.49                B|104:CD2 (LEU)      
            84.49                A|104:CD2 (LEU)      
            83.99                A|26:OE2 (GLU)       
            83.99                B|26:OE2 (GLU)       
            83.05                A|28:CD2 (LEU)       
            83.05                B|28:CD2 (LEU)       
            82.14                A|230:CD (LYS)       
            82.14                B|230:CD (LYS)       
            81.89                B|116:NE2 (GLN)      
            81.89                A|116:NE2 (GLN)      
            81.71                B|31:CD1 (LEU)       
            81.71                A|31:CD1 (LEU)       
            79.99                A|26:OE1 (GLU)       
            79.99                B|26:OE1 (GLU)       
            79.68                B|234:CG (LYS)       
            79.68                A|234:CG (LYS)       
            78.67                A|116:OE1 (GLN)      
            78.67                B|116:OE1 (GLN)      
            77.94                B|35:OE1 (GLN)       
            77.94                A|35:OE1 (GLN)       
            77.68                A|9:CG (ARG)         
            77.68                B|9:CG (ARG)         
            77.08                A|120:OD2 (ASP)      
            77.08                B|120:OD2 (ASP)      
            75.76                A|9:CD (ARG)         
            75.76                B|9:CD (ARG)         
            73.89                A|230:NZ (LYS)       
            73.89                B|230:NZ (LYS)       
            73.79                B|35:NE2 (GLN)       
            73.79                A|35:NE2 (GLN)       
            73.00                A|120:OD1 (ASP)      
            73.00                B|120:OD1 (ASP)      
            70.33                A|234:CD (LYS)       
            70.33                B|234:CD (LYS)       
            68.52                A|230:CG (LYS)       
            68.52                B|230:CG (LYS)       
            68.47                B|23:CE1 (TYR)       
            68.47                A|23:CE1 (TYR)       
            68.16                B|234:CE (LYS)       
            68.16                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.427
         8.7     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.8     A|186:C(HIS)        
         6.7     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.5     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     A|187:CA(PRO)       
         6.2     A|87:C(PRO)         
         6.2     A|86:O(ASP)         
         6.2     A|187:CD(PRO)       
         6.1     A|86:N(ASP)         
         6.0     A|10:CA(PRO)        
         5.9     B|215:CA(LEU)       
         5.8     A|187:N(PRO)        
         5.6     B|187:CA(PRO)       
         5.5     A|85:C(ASN)         
         5.5     B|222:O(PHE)        
         5.5     B|10:CA(PRO)        
         5.4     B|186:CA(HIS)       
         5.2     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     A|93:O(LEU)         
         5.0     A|187:C(PRO)        
         5.0     A|11:C(PRO)         
         4.9     A|87:CA(PRO)        
         4.9     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     A|185:C(THR)        
         4.6     B|104:CD1(LEU)      
         4.6     A|90:CD(PRO)        
         4.6     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.6     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     B|12:CA(LEU)        
         4.5     A|46:CA(TYR)        
         4.5     B|11:CA(PRO)        
         4.5     A|84:C(VAL)         
         4.4     A|217:O(GLU)        
         4.3     A|9:CA(ARG)         
         4.3     B|104:CA(LEU)       
         4.3     B|11:C(PRO)         
         4.3     B|28:CD2(LEU)       
         4.3     A|89:CB(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     A|185:O(THR)        
         4.2     B|122:N(LYS)        
         4.2     B|20:CA(LEU)        
         4.2     A|152:O(PRO)        
         4.1     A|86:C(ASP)         
         4.1     B|152:O(PRO)        
         4.1     B|186:C(HIS)        
         4.1     B|155:CA(TRP)       
         4.1     A|58:CA(LEU)        
         4.1     A|94:CB(GLU)        
         4.1     B|222:C(PHE)        
         4.1     B|111:CA(LEU)       
         4.1     B|9:O(ARG)          
         4.0     A|84:CA(VAL)        
         4.0     A|111:CA(LEU)       
         4.0     A|89:CA(GLU)        
         4.0     B|114:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     B|101:CA(PRO)       
         4.0     B|122:CB(LYS)       
         4.0     A|58:CD1(LEU)       
         4.0     B|85:CA(ASN)        
         4.0     B|24:O(PHE)         
         4.0     A|215:CD2(LEU)      
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         3.9     A|11:N(PRO)         
         3.9     A|46:O(TYR)         
         3.9     A|9:O(ARG)          
         3.9     A|86:OD1(ASP)       
         3.9     B|84:C(VAL)         
         3.9     B|218:N(GLU)        
         3.9     A|289:CA(LEU)       
         3.8     A|207:CG2(ILE)      
         3.8     B|90:CD(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     A|99:CA(THR)        
         3.8     B|86:C(ASP)         
         3.8     A|114:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     B|289:CA(LEU)       
         3.8     B|187:N(PRO)        
         3.8     B|223:CB(MET)       
         3.8     A|154:CA(THR)       
         3.7     A|154:CB(THR)       
         3.7     B|90:C(PRO)         
         3.7     B|219:CB(THR)       
         3.7     A|218:CB(GLU)       
         3.7     B|178:CB(GLU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
