 
 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      2610.05       0.553
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7544.91       1.178
     TORS split-harmonic tors       1049       0.000       23.10       1.476         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.10                  3136.88       2.990
     TRIG.onal planes (angs)         110       2.000      0.0079       0.394        34.17       0.311
     PLAN general plane (angs)       666       5.000      0.0157       0.783      2041.83       3.066
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6780.69       1.437
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             30781.67
     CHIRAL (gelly semiharmon)       584       5.000                                10.48
     SIM similarity restraint for NCS and/or TARGET                               9489.56
     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                           2.94 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   135.18 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.228  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.632       1.506      -0.126       0.039      -3.235    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.182     121.700     -13.482       2.500      -5.393    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.090     111.000      11.910       2.700       4.411    A|86:N=CA=C (ASP)
      99.802     111.000      11.198       2.700       4.148    B|222:N=CA=C (PHE)
     100.138     111.000      10.862       2.700       4.023    B|218:N=CA=C (GLU)
     131.729     121.700     -10.029       2.500      -4.011    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.543     111.000     -10.543       2.700      -3.905    B|86:N=CA=C (ASP)
     130.978     121.700      -9.278       2.500      -3.711    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.558     111.600      -9.958       2.700      -3.688    B|185:CB=CA=C (THR)
     121.556     110.500     -11.056       3.000      -3.685    B|104:CD1=CG=CD2 (LEU)
     130.856     121.700      -9.156       2.500      -3.662    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.824     121.700      -9.124       2.500      -3.650    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.663     121.700      -8.963       2.500      -3.585    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.433     115.300      -8.133       2.300      -3.536    B|215:CA=CB=CG (LEU)
     135.455     127.000      -8.455       2.400      -3.523    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.683     111.000       9.317       2.700       3.451    B|155:N=CA=C (TRP)
     121.069     112.100      -8.969       2.600      -3.450    A|87:N=CA=C (PRO)
     130.255     121.700      -8.555       2.500      -3.422    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.186     111.000      -9.186       2.700      -3.402    A|239:N=CA=C (ASN)
     120.141     111.000      -9.141       2.700      -3.386    B|239:N=CA=C (ASN)
     119.872     111.000      -8.872       2.700      -3.286    B|122:N=CA=C (LYS)
     102.194     111.000       8.806       2.700       3.261    A|93:N=CA=C (LEU)
     116.474     110.300      -6.174       1.900      -3.249    A|154:N=CA=CB (THR)
     129.788     121.700      -8.088       2.500      -3.235    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.035     113.600      -5.435       1.700      -3.197    A|186:CA=CB=CG (HIS)
     119.598     111.000      -8.598       2.700      -3.184    A|147:N=CA=C (LYS)
     119.556     111.000      -8.556       2.700      -3.169    B|292:N=CA=C (ARG)
     118.309     111.700      -6.609       2.100      -3.147    A|87:CB=CA=C (PRO)
     119.373     111.000      -8.373       2.700      -3.101    A|292:N=CA=C (ARG)
     116.096     110.600      -5.496       1.800      -3.053    B|156:N=CA=CB (ASP)
     120.103     113.400      -6.703       2.200      -3.047    B|178:CA=CB=CG (GLU)
     115.988     110.200      -5.788       1.900      -3.046    B|215:CB=CA=C (LEU)
     102.792     111.000       8.208       2.700       3.040    B|223:N=CA=C (MET)
     102.887     111.000       8.113       2.700       3.005    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.270      90.000      86.730      20.000       4.336    B|81:CA=CB=CG=CD1 (PHE)
       8.672      90.000      81.328      20.000       4.066    B|53:CA=CB=CG=CD1 (TRP)
       8.796      90.000      81.204      20.000       4.060    A|81:CA=CB=CG=CD1 (PHE)
       9.647      90.000      80.353      20.000       4.018    A|53:CA=CB=CG=CD1 (TRP)
    -119.795     -60.000      59.795      15.000       3.986    B|60:N=CA=CB=CG (MET)
    -119.434     -60.000      59.434      15.000       3.962    A|60:N=CA=CB=CG (MET)
      12.592      90.000      77.408      20.000       3.870    A|139:CA=CB=CG=CD1 (TYR)
     122.152     180.000      57.848      15.000       3.857    A|289:CA=CB=CG=CD2 (LEU)
    -122.184    -180.000     -57.816      15.000      -3.854    A|122:N=CA=CB=CG (LYS)
     122.190     180.000      57.810      15.000       3.854    B|289:CA=CB=CG=CD2 (LEU)
      13.196      90.000      76.804      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
     117.400      60.000     -57.400      15.000      -3.827    A|201:CG=CD=CE=NZ (LYS)
    -122.662    -180.000     -57.338      15.000      -3.823    B|58:CA=CB=CG=CD2 (LEU)
    -122.897    -180.000     -57.103      15.000      -3.807    B|31:N=CA=CB=CG (LEU)
    -116.906     -60.000      56.906      15.000       3.794    B|208:N=CA=CB=CG (LEU)
     123.496     180.000      56.504      15.000       3.767    B|223:CB=CG=SD=CE (MET)
     116.264      60.000     -56.264      15.000      -3.751    B|201:CG=CD=CE=NZ (LYS)
    -124.022    -180.000     -55.978      15.000      -3.732    B|242:N=CA=CB=CG2 (THR)
    -124.359    -180.000     -55.641      15.000      -3.709    A|31:N=CA=CB=CG (LEU)
     124.426     180.000      55.574      15.000       3.705    B|220:CA=CB=CG=SD (MET)
    -124.553    -180.000     -55.447      15.000      -3.696    B|20:N=CA=CB=CG (LEU)
    -124.606    -180.000     -55.394      15.000      -3.693    A|93:CA=CB=CG=CD2 (LEU)
    -125.011    -180.000     -54.989      15.000      -3.666    B|287:N=CA=CB=SG (CYS)
     114.440      60.000     -54.440      15.000      -3.629    A|94:CA=CB=CG=CD (GLU)
    -125.946    -180.000     -54.054      15.000      -3.604    A|287:N=CA=CB=SG (CYS)
    -114.040     -60.000      54.040      15.000       3.603    A|220:N=CA=CB=CG (MET)
    -113.964     -60.000      53.964      15.000       3.598    A|58:N=CA=CB=CG (LEU)
    -126.669    -180.000     -53.331      15.000      -3.555    B|275:CA=CB=CG=CD (ARG)
    -126.750    -180.000     -53.250      15.000      -3.550    B|94:N=CA=CB=CG (GLU)
    -126.804    -180.000     -53.196      15.000      -3.546    A|275:CA=CB=CG=CD (ARG)
     112.837      60.000     -52.837      15.000      -3.522    A|22:CB=CG=CD=CE (LYS)
       7.235      60.000      52.765      15.000       3.518    B|215:N=CA=CB=CG (LEU)
     128.006     180.000      51.994      15.000       3.466    A|111:CA=CB=CG=CD2 (LEU)
    -111.932     -60.000      51.932      15.000       3.462    B|58:N=CA=CB=CG (LEU)
    -111.612     -60.000      51.612      15.000       3.441    A|206:CB=CG=CD=CE (LYS)
     128.425     180.000      51.575      15.000       3.438    B|111:CA=CB=CG=CD2 (LEU)
     128.472     180.000      51.528      15.000       3.435    A|16:CG=CD=CE=NZ (LYS)
     128.491     180.000      51.509      15.000       3.434    B|104:CA=CB=CG=CD2 (LEU)
    -110.726     -60.000      50.726      15.000       3.382    B|206:CB=CG=CD=CE (LYS)
     110.315      60.000     -50.315      15.000      -3.354    A|122:CA=CB=CG=CD (LYS)
    -129.709    -180.000     -50.291      15.000      -3.353    B|9:N=CA=CB=CG (ARG)
    -131.667    -180.000     -48.333      15.000      -3.222    A|12:N=CA=CB=CG (LEU)
    -131.816    -180.000     -48.184      15.000      -3.212    A|186:N=CA=CB=CG (HIS)
    -132.059    -180.000     -47.941      15.000      -3.196    B|260:N=CA=CB=CG (MET)
     132.097     180.000      47.903      15.000       3.194    A|58:CA=CB=CG=CD2 (LEU)
     -12.797     -60.000     -47.203      15.000      -3.147    B|72:N=CA=CB=CG (ARG)
    -106.741     -60.000      46.741      15.000       3.116    A|209:N=CA=CB=CG (GLU)
    -133.315    -180.000     -46.685      15.000      -3.112    A|289:N=CA=CB=CG (LEU)
    -133.335    -180.000     -46.665      15.000      -3.111    A|106:CA=CB=CG=CD (LYS)
    -133.372    -180.000     -46.628      15.000      -3.109    B|289:N=CA=CB=CG (LEU)
      13.565      60.000      46.435      15.000       3.096    A|247:N=CA=CB=CG (LEU)
    -106.415     -60.000      46.415      15.000       3.094    B|209:N=CA=CB=CG (GLU)
    -105.950     -60.000      45.950      15.000       3.063    A|122:CB=CG=CD=CE (LYS)
    -134.242    -180.000     -45.758      15.000      -3.051    A|182:CA=CB=CG=CD2 (LEU)
    -134.809    -180.000     -45.191      15.000      -3.013    A|292:N=CA=CB=CG (ARG)
    -134.873    -180.000     -45.127      15.000      -3.008    B|292:N=CA=CB=CG (ARG)
      14.956      60.000      45.044      15.000       3.003    B|247:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.069       0.020       3.426    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.063       0.020       3.165    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       3.725    B|215:CB(LEU)=B|216:CA(PRO)
       2.742       3.460       0.718       0.200       3.590    B|24:O(PHE)=B|28:CD2(LEU)
       2.879       3.590       0.711       0.200       3.553    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.525    B|111:CA=CD1 (LEU)
       2.906       3.590       0.684       0.200       3.418    A|58:CA=CD1 (LEU)
       2.916       3.590       0.674       0.200       3.372    B|31:CA=CD2 (LEU)
       2.602       3.270       0.668       0.200       3.340    A|86:O(ASP)=A|87:C(PRO)
       2.773       3.440       0.667       0.200       3.336    A|93:O(LEU)=A|94:CB(GLU)
       2.933       3.590       0.657       0.200       3.285    A|289:CA=CD1 (LEU)
       2.536       3.190       0.654       0.200       3.271    A|186:O(HIS)=A|187:CD(PRO)
       2.938       3.590       0.652       0.200       3.259    B|289:CA=CD1 (LEU)
       2.622       3.270       0.648       0.200       3.242    A|185:C(THR)=A|186:O(HIS)
       2.801       3.440       0.639       0.200       3.196    B|222:O(PHE)=B|223:CB(MET)
       2.804       3.440       0.636       0.200       3.182    A|217:O(GLU)=A|218:CB(GLU)
       2.838       3.470       0.632       0.200       3.159    B|218:O(GLU)=B|219:CB(THR)
       2.949       3.570       0.621       0.200       3.103    A|86:CA(ASP)=A|87:CD(PRO)
       2.920       3.540       0.620       0.200       3.101    B|122:CB=CE (LYS)
       2.970       3.590       0.620       0.200       3.099    B|104:CA=CD1 (LEU)
       2.833       3.440       0.607       0.200       3.037    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)
             5.05                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.69                B|156:N (ASP)        
             4.45                A|21:O (ILE)         
             4.39                A|7:C (THR)          
             3.64                A|21:CG2 (ILE)       
             3.55                A|21:CA (ILE)        
             3.42                A|21:CG1 (ILE)       
             3.21                A|204:CD1 (ILE)      
             3.18                B|204:CD1 (ILE)      
             3.12                A|21:C (ILE)         
             3.02                A|98:OD2 (ASP)       
 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)        
            95.68                A|35:CG (GLN)        
            95.68                B|35:CG (GLN)        
            93.74                B|154:CG2 (THR)      
            93.74                A|154:CG2 (THR)      
            91.63                B|31:CD2 (LEU)       
            91.63                A|31:CD2 (LEU)       
            89.56                B|260:CG (MET)       
            89.56                A|260:CG (MET)       
            89.01                B|104:CD1 (LEU)      
            89.01                A|104:CD1 (LEU)      
            88.33                A|154:OG1 (THR)      
            88.33                B|154:OG1 (THR)      
            87.99                B|177:OE1 (GLN)      
            87.99                A|177:OE1 (GLN)      
            87.73                A|28:CD1 (LEU)       
            87.73                B|28:CD1 (LEU)       
            86.63                B|22:CG (LYS)        
            86.63                A|22:CG (LYS)        
            86.40                B|260:CE (MET)       
            86.40                A|260:CE (MET)       
            86.08                B|177:NE2 (GLN)      
            86.08                A|177:NE2 (GLN)      
            84.50                B|230:CE (LYS)       
            84.50                A|230:CE (LYS)       
            84.39                B|104:CD2 (LEU)      
            84.39                A|104:CD2 (LEU)      
            84.01                B|26:OE2 (GLU)       
            84.01                A|26:OE2 (GLU)       
            83.16                A|28:CD2 (LEU)       
            83.16                B|28:CD2 (LEU)       
            82.09                B|230:CD (LYS)       
            82.09                A|230:CD (LYS)       
            82.04                B|116:NE2 (GLN)      
            82.04                A|116:NE2 (GLN)      
            81.55                A|31:CD1 (LEU)       
            81.55                B|31:CD1 (LEU)       
            80.05                A|26:OE1 (GLU)       
            80.05                B|26:OE1 (GLU)       
            79.15                A|234:CG (LYS)       
            79.15                B|234:CG (LYS)       
            78.34                A|116:OE1 (GLN)      
            78.34                B|116:OE1 (GLN)      
            77.98                A|35:OE1 (GLN)       
            77.98                B|35:OE1 (GLN)       
            77.61                A|9:CG (ARG)         
            77.61                B|9:CG (ARG)         
            76.98                A|120:OD2 (ASP)      
            76.98                B|120:OD2 (ASP)      
            75.92                A|9:CD (ARG)         
            75.92                B|9:CD (ARG)         
            73.78                A|230:NZ (LYS)       
            73.78                B|230:NZ (LYS)       
            73.75                B|35:NE2 (GLN)       
            73.75                A|35:NE2 (GLN)       
            72.72                B|120:OD1 (ASP)      
            72.72                A|120:OD1 (ASP)      
            69.43                A|234:CD (LYS)       
            69.43                B|234:CD (LYS)       
            68.54                A|234:CE (LYS)       
            68.54                B|234:CE (LYS)       
            68.43                B|23:CE1 (TYR)       
            68.43                A|23:CE1 (TYR)       
            67.91                B|230:CG (LYS)       
            67.91                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.394
         8.4     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.6     B|10:C(PRO)         
         6.6     A|186:CA(HIS)       
         6.6     A|186:C(HIS)        
         6.5     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     A|187:CA(PRO)       
         6.1     A|86:O(ASP)         
         6.1     A|87:C(PRO)         
         6.1     A|187:CD(PRO)       
         6.0     A|86:N(ASP)         
         5.9     A|10:CA(PRO)        
         5.9     B|215:CA(LEU)       
         5.7     A|187:N(PRO)        
         5.5     B|187:CA(PRO)       
         5.5     A|85:C(ASN)         
         5.4     B|222:O(PHE)        
         5.3     B|10:CA(PRO)        
         5.3     B|186:CA(HIS)       
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.0     A|187:C(PRO)        
         5.0     A|11:C(PRO)         
         5.0     A|87:CA(PRO)        
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.8     A|90:CD(PRO)        
         4.7     A|89:O(GLU)         
         4.6     B|104:CD1(LEU)      
         4.6     B|86:N(ASP)         
         4.6     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.5     B|11:CA(PRO)        
         4.5     B|12:CA(LEU)        
         4.5     A|185:C(THR)        
         4.4     B|28:CD2(LEU)       
         4.4     A|9:CA(ARG)         
         4.4     B|104:CA(LEU)       
         4.4     B|11:C(PRO)         
         4.3     A|217:O(GLU)        
         4.3     A|89:CB(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     A|152:O(PRO)        
         4.2     B|122:N(LYS)        
         4.2     B|20:CA(LEU)        
         4.2     A|185:O(THR)        
         4.2     B|152:O(PRO)        
         4.2     A|86:C(ASP)         
         4.1     B|87:CA(PRO)        
         4.1     A|58:CA(LEU)        
         4.1     B|111:CA(LEU)       
         4.1     A|89:CA(GLU)        
         4.1     B|24:O(PHE)         
         4.1     A|94:CB(GLU)        
         4.1     A|84:CA(VAL)        
         4.1     B|222:C(PHE)        
         4.1     B|114:CA(LEU)       
         4.1     B|155:CA(TRP)       
         4.0     B|101:CA(PRO)       
         4.0     A|215:CD2(LEU)      
         4.0     A|111:CA(LEU)       
         4.0     B|9:O(ARG)          
         4.0     A|11:N(PRO)         
         4.0     A|81:CA(PHE)        
         4.0     B|85:CA(ASN)        
         4.0     B|46:O(TYR)         
         4.0     B|122:CB(LYS)       
         4.0     A|101:CA(PRO)       
         4.0     A|58:CD1(LEU)       
         4.0     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     A|9:O(ARG)          
         3.9     B|186:C(HIS)        
         3.9     B|90:C(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     B|90:CD(PRO)        
         3.9     B|218:N(GLU)        
         3.8     A|131:CA(ASN)       
         3.8     A|99:CA(THR)        
         3.8     A|218:CB(GLU)       
         3.8     A|86:OD1(ASP)       
         3.8     A|131:C(ASN)        
         3.8     B|289:CA(LEU)       
         3.8     A|114:CA(LEU)       
         3.8     A|207:CG2(ILE)      
         3.8     A|154:CA(THR)       
         3.7     A|154:CB(THR)       
         3.7     B|86:C(ASP)         
         3.7     B|219:CB(THR)       
         3.7     B|90:CA(PRO)        
         3.7     B|223:CB(MET)       
         3.7     B|215:C(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
