 
 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       0.526      2613.53       0.554
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7552.36       1.179
     TORS split-harmonic tors       1049       0.000       23.09       1.475         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.09                  3134.44       2.988
     TRIG.onal planes (angs)         110       2.000      0.0079       0.393        34.06       0.310
     PLAN general plane (angs)       666       5.000      0.0156       0.781      2031.28       3.050
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6779.98       1.437
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5089       4.000                             30762.18
     CHIRAL (gelly semiharmon)       584       5.000                                 9.78
     SIM similarity restraint for NCS and/or TARGET                               9459.98
     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                           2.93 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   135.14 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.229  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.630       1.506      -0.124       0.039      -3.172    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.142     121.700     -13.442       2.500      -5.377    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.128     111.000      11.872       2.700       4.397    A|86:N=CA=C (ASP)
      99.824     111.000      11.176       2.700       4.139    B|222:N=CA=C (PHE)
     100.204     111.000      10.796       2.700       3.998    B|218:N=CA=C (GLU)
     131.665     121.700      -9.965       2.500      -3.986    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.366     111.000     -10.366       2.700      -3.839    B|86:N=CA=C (ASP)
     130.968     121.700      -9.268       2.500      -3.707    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.603     110.500     -11.103       3.000      -3.701    B|104:CD1=CG=CD2 (LEU)
     130.796     121.700      -9.096       2.500      -3.638    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.786     121.700      -9.086       2.500      -3.634    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.375     111.600      -9.775       2.700      -3.620    B|185:CB=CA=C (THR)
     130.631     121.700      -8.931       2.500      -3.573    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.293     115.300      -7.993       2.300      -3.475    B|215:CA=CB=CG (LEU)
     135.339     127.000      -8.339       2.400      -3.475    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.705     111.000       9.295       2.700       3.443    B|155:N=CA=C (TRP)
     121.029     112.100      -8.929       2.600      -3.434    A|87:N=CA=C (PRO)
     130.232     121.700      -8.532       2.500      -3.413    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.185     111.000      -9.185       2.700      -3.402    A|239:N=CA=C (ASN)
     120.152     111.000      -9.152       2.700      -3.390    B|239:N=CA=C (ASN)
     119.912     111.000      -8.912       2.700      -3.301    B|122:N=CA=C (LYS)
     116.499     110.300      -6.199       1.900      -3.263    A|154:N=CA=CB (THR)
     102.212     111.000       8.788       2.700       3.255    A|93:N=CA=C (LEU)
     129.827     121.700      -8.127       2.500      -3.251    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.102     113.600      -5.502       1.700      -3.236    A|186:CA=CB=CG (HIS)
     119.689     111.000      -8.689       2.700      -3.218    A|147:N=CA=C (LYS)
     119.594     111.000      -8.594       2.700      -3.183    B|292:N=CA=C (ARG)
     118.241     111.700      -6.541       2.100      -3.115    A|87:CB=CA=C (PRO)
     119.402     111.000      -8.402       2.700      -3.112    A|292:N=CA=C (ARG)
     116.162     110.600      -5.562       1.800      -3.090    B|156:N=CA=CB (ASP)
     120.108     113.400      -6.708       2.200      -3.049    B|178:CA=CB=CG (GLU)
     129.247     121.700      -7.547       2.500      -3.019    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     102.853     111.000       8.147       2.700       3.017    B|223:N=CA=C (MET)
     102.869     111.000       8.131       2.700       3.012    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.308      90.000      86.692      20.000       4.335    B|81:CA=CB=CG=CD1 (PHE)
       8.731      90.000      81.269      20.000       4.063    B|53:CA=CB=CG=CD1 (TRP)
       8.895      90.000      81.105      20.000       4.055    A|81:CA=CB=CG=CD1 (PHE)
       9.693      90.000      80.307      20.000       4.015    A|53:CA=CB=CG=CD1 (TRP)
    -119.772     -60.000      59.772      15.000       3.985    B|60:N=CA=CB=CG (MET)
    -119.484     -60.000      59.484      15.000       3.966    A|60:N=CA=CB=CG (MET)
    -121.391    -180.000     -58.609      15.000      -3.907    B|58:CA=CB=CG=CD2 (LEU)
    -121.674    -180.000     -58.326      15.000      -3.888    A|122:N=CA=CB=CG (LYS)
      12.563      90.000      77.437      20.000       3.872    A|139:CA=CB=CG=CD1 (TYR)
     117.992      60.000     -57.992      15.000      -3.866    A|201:CG=CD=CE=NZ (LYS)
      13.200      90.000      76.800      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
     122.457     180.000      57.543      15.000       3.836    B|289:CA=CB=CG=CD2 (LEU)
     122.481     180.000      57.519      15.000       3.835    A|289:CA=CB=CG=CD2 (LEU)
    -122.658    -180.000     -57.342      15.000      -3.823    B|31:N=CA=CB=CG (LEU)
     122.835     180.000      57.165      15.000       3.811    B|223:CB=CG=SD=CE (MET)
     116.995      60.000     -56.995      15.000      -3.800    B|201:CG=CD=CE=NZ (LYS)
    -116.826     -60.000      56.826      15.000       3.788    B|208:N=CA=CB=CG (LEU)
    -123.871    -180.000     -56.129      15.000      -3.742    B|242:N=CA=CB=CG2 (THR)
     124.614     180.000      55.386      15.000       3.692    B|220:CA=CB=CG=SD (MET)
    -124.675    -180.000     -55.325      15.000      -3.688    B|20:N=CA=CB=CG (LEU)
    -124.686    -180.000     -55.314      15.000      -3.688    A|31:N=CA=CB=CG (LEU)
    -125.115    -180.000     -54.885      15.000      -3.659    B|287:N=CA=CB=SG (CYS)
    -125.178    -180.000     -54.822      15.000      -3.655    A|93:CA=CB=CG=CD2 (LEU)
    -126.012    -180.000     -53.988      15.000      -3.599    A|287:N=CA=CB=SG (CYS)
    -126.163    -180.000     -53.837      15.000      -3.589    B|94:N=CA=CB=CG (GLU)
     113.788      60.000     -53.788      15.000      -3.586    A|94:CA=CB=CG=CD (GLU)
    -113.528     -60.000      53.528      15.000       3.569    A|220:N=CA=CB=CG (MET)
    -126.594    -180.000     -53.406      15.000      -3.560    B|275:CA=CB=CG=CD (ARG)
    -126.702    -180.000     -53.298      15.000      -3.553    A|275:CA=CB=CG=CD (ARG)
       6.793      60.000      53.207      15.000       3.547    B|215:N=CA=CB=CG (LEU)
    -113.078     -60.000      53.078      15.000       3.539    A|58:N=CA=CB=CG (LEU)
     112.493      60.000     -52.493      15.000      -3.500    A|22:CB=CG=CD=CE (LYS)
     127.983     180.000      52.017      15.000       3.468    A|111:CA=CB=CG=CD2 (LEU)
    -111.716     -60.000      51.716      15.000       3.448    A|206:CB=CG=CD=CE (LYS)
     128.338     180.000      51.662      15.000       3.444    B|111:CA=CB=CG=CD2 (LEU)
     128.562     180.000      51.438      15.000       3.429    A|16:CG=CD=CE=NZ (LYS)
    -111.393     -60.000      51.393      15.000       3.426    B|58:N=CA=CB=CG (LEU)
     128.756     180.000      51.244      15.000       3.416    B|104:CA=CB=CG=CD2 (LEU)
    -110.977     -60.000      50.977      15.000       3.398    B|206:CB=CG=CD=CE (LYS)
    -130.181    -180.000     -49.819      15.000      -3.321    B|9:N=CA=CB=CG (ARG)
     109.754      60.000     -49.754      15.000      -3.317    A|122:CA=CB=CG=CD (LYS)
     130.750     180.000      49.250      15.000       3.283    A|58:CA=CB=CG=CD2 (LEU)
    -131.682    -180.000     -48.318      15.000      -3.221    A|12:N=CA=CB=CG (LEU)
    -131.828    -180.000     -48.172      15.000      -3.211    A|186:N=CA=CB=CG (HIS)
    -132.002    -180.000     -47.998      15.000      -3.200    B|260:N=CA=CB=CG (MET)
     -12.624     -60.000     -47.376      15.000      -3.158    B|72:N=CA=CB=CG (ARG)
    -106.781     -60.000      46.781      15.000       3.119    A|209:N=CA=CB=CG (GLU)
      13.349      60.000      46.651      15.000       3.110    A|247:N=CA=CB=CG (LEU)
    -133.528    -180.000     -46.472      15.000      -3.098    B|289:N=CA=CB=CG (LEU)
    -133.534    -180.000     -46.466      15.000      -3.098    A|289:N=CA=CB=CG (LEU)
    -106.407     -60.000      46.407      15.000       3.094    B|209:N=CA=CB=CG (GLU)
    -133.596    -180.000     -46.404      15.000      -3.094    A|106:CA=CB=CG=CD (LYS)
    -106.276     -60.000      46.276      15.000       3.085    A|122:CB=CG=CD=CE (LYS)
    -134.161    -180.000     -45.839      15.000      -3.056    A|182:CA=CB=CG=CD2 (LEU)
    -134.633    -180.000     -45.367      15.000      -3.024    A|292:N=CA=CB=CG (ARG)
    -134.728    -180.000     -45.272      15.000      -3.018    B|292:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.068       0.020       3.390    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.195    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
       3.123       3.870       0.747       0.200       3.733    B|215:CB(LEU)=B|216:CA(PRO)
       2.737       3.460       0.723       0.200       3.617    B|24:O(PHE)=B|28:CD2(LEU)
       2.880       3.590       0.710       0.200       3.549    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.524    B|111:CA=CD1 (LEU)
       2.905       3.590       0.685       0.200       3.423    A|58:CA=CD1 (LEU)
       2.911       3.590       0.679       0.200       3.393    B|31:CA=CD2 (LEU)
       2.773       3.440       0.667       0.200       3.337    A|93:O(LEU)=A|94:CB(GLU)
       2.605       3.270       0.665       0.200       3.327    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.286    A|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.263    B|289:CA=CD1 (LEU)
       2.542       3.190       0.648       0.200       3.238    A|186:O(HIS)=A|187:CD(PRO)
       2.795       3.440       0.645       0.200       3.226    A|217:O(GLU)=A|218:CB(GLU)
       2.825       3.460       0.635       0.200       3.173    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.636       3.270       0.634       0.200       3.168    A|185:C(THR)=A|186:O(HIS)
       2.807       3.440       0.633       0.200       3.166    B|222:O(PHE)=B|223:CB(MET)
       2.840       3.470       0.630       0.200       3.150    B|218:O(GLU)=B|219:CB(THR)
       2.950       3.570       0.620       0.200       3.100    A|86:CA(ASP)=A|87:CD(PRO)
       2.970       3.590       0.620       0.200       3.098    B|104:CA=CD1 (LEU)
       2.922       3.540       0.618       0.200       3.088    B|122:CB=CE (LYS)
       2.832       3.440       0.608       0.200       3.042    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  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)
             5.10                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.69                B|156:N (ASP)        
             4.50                A|21:O (ILE)         
             4.42                A|7:C (THR)          
             3.63                A|21:CG2 (ILE)       
             3.55                A|21:CA (ILE)        
             3.45                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)        
            95.65                B|35:CG (GLN)        
            95.65                A|35:CG (GLN)        
            93.70                A|154:CG2 (THR)      
            93.70                B|154:CG2 (THR)      
            91.55                B|31:CD2 (LEU)       
            91.55                A|31:CD2 (LEU)       
            89.54                A|260:CG (MET)       
            89.54                B|260:CG (MET)       
            89.03                A|104:CD1 (LEU)      
            89.03                B|104:CD1 (LEU)      
            88.61                A|154:OG1 (THR)      
            88.61                B|154:OG1 (THR)      
            88.01                B|177:OE1 (GLN)      
            88.01                A|177:OE1 (GLN)      
            87.35                B|28:CD1 (LEU)       
            87.35                A|28:CD1 (LEU)       
            86.70                B|22:CG (LYS)        
            86.70                A|22:CG (LYS)        
            86.34                B|260:CE (MET)       
            86.34                A|260:CE (MET)       
            86.09                A|177:NE2 (GLN)      
            86.09                B|177:NE2 (GLN)      
            84.42                A|230:CE (LYS)       
            84.42                B|230:CE (LYS)       
            84.34                B|104:CD2 (LEU)      
            84.34                A|104:CD2 (LEU)      
            84.02                B|26:OE2 (GLU)       
            84.02                A|26:OE2 (GLU)       
            83.23                A|28:CD2 (LEU)       
            83.23                B|28:CD2 (LEU)       
            82.11                A|116:NE2 (GLN)      
            82.11                B|116:NE2 (GLN)      
            82.02                B|230:CD (LYS)       
            82.02                A|230:CD (LYS)       
            81.43                A|31:CD1 (LEU)       
            81.43                B|31:CD1 (LEU)       
            80.11                A|26:OE1 (GLU)       
            80.11                B|26:OE1 (GLU)       
            78.71                B|234:CG (LYS)       
            78.71                A|234:CG (LYS)       
            78.06                B|116:OE1 (GLN)      
            78.06                A|116:OE1 (GLN)      
            77.99                B|35:OE1 (GLN)       
            77.99                A|35:OE1 (GLN)       
            77.56                A|9:CG (ARG)         
            77.56                B|9:CG (ARG)         
            76.82                B|120:OD2 (ASP)      
            76.82                A|120:OD2 (ASP)      
            76.06                A|9:CD (ARG)         
            76.06                B|9:CD (ARG)         
            73.77                A|230:NZ (LYS)       
            73.77                B|230:NZ (LYS)       
            73.72                B|35:NE2 (GLN)       
            73.72                A|35:NE2 (GLN)       
            72.58                A|120:OD1 (ASP)      
            72.58                B|120:OD1 (ASP)      
            68.90                A|234:CD (LYS)       
            68.90                B|234:CD (LYS)       
            68.76                B|234:CE (LYS)       
            68.76                A|234:CE (LYS)       
            68.38                B|23:CE1 (TYR)       
            68.38                A|23:CE1 (TYR)       
            67.48                A|230:CG (LYS)       
            67.48                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.405
         8.1     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.5     B|10:C(PRO)         
         6.5     A|186:CA(HIS)       
         6.5     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.4     A|186:C(HIS)        
         6.2     A|187:CA(PRO)       
         6.1     A|86:O(ASP)         
         6.1     A|87:C(PRO)         
         6.0     A|86:N(ASP)         
         6.0     A|187:CD(PRO)       
         5.9     B|215:CA(LEU)       
         5.8     A|10:CA(PRO)        
         5.6     A|187:N(PRO)        
         5.5     B|187:CA(PRO)       
         5.5     A|85:C(ASN)         
         5.3     B|222:O(PHE)        
         5.3     B|186:CA(HIS)       
         5.3     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         5.0     A|87:CA(PRO)        
         5.0     A|187:C(PRO)        
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|90:CD(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     A|89:O(GLU)         
         4.6     B|104:CD1(LEU)      
         4.6     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     B|86:N(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.4     B|11:CA(PRO)        
         4.4     B|28:CD2(LEU)       
         4.4     B|12:CA(LEU)        
         4.4     B|11:C(PRO)         
         4.4     B|104:CA(LEU)       
         4.4     A|89:CB(GLU)        
         4.3     A|9:CA(ARG)         
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.3     A|185:C(THR)        
         4.3     A|152:O(PRO)        
         4.3     B|216:CA(PRO)       
         4.2     B|122:N(LYS)        
         4.2     B|20:CA(LEU)        
         4.2     A|86:C(ASP)         
         4.2     B|152:O(PRO)        
         4.1     B|24:O(PHE)         
         4.1     B|87:CA(PRO)        
         4.1     A|89:CA(GLU)        
         4.1     A|215:CD2(LEU)      
         4.1     A|185:O(THR)        
         4.1     A|58:CA(LEU)        
         4.1     A|11:N(PRO)         
         4.1     B|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     B|85:CA(ASN)        
         4.1     A|94:CB(GLU)        
         4.0     B|9:O(ARG)          
         4.0     B|101:CA(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     B|222:C(PHE)        
         4.0     B|155:CA(TRP)       
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     B|90:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|122:CB(LYS)       
         4.0     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     A|58:CD1(LEU)       
         3.9     A|289:CA(LEU)       
         3.9     A|218:CB(GLU)       
         3.9     A|9:O(ARG)          
         3.9     B|90:CD(PRO)        
         3.8     B|218:N(GLU)        
         3.8     A|131:CA(ASN)       
         3.8     A|99:CA(THR)        
         3.8     B|289:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     A|86:OD1(ASP)       
         3.7     A|89:C(GLU)         
         3.7     A|154:CB(THR)       
         3.7     B|186:C(HIS)        
         3.7     B|219:CB(THR)       
         3.7     B|90:CA(PRO)        
         3.7     A|207:CG2(ILE)      
         3.7     B|86:C(ASP)         
         3.6     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)
