 
 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       0.524      2588.55       0.549
     ANGL bond angles (degs)        6406       2.000        1.22       0.765      7503.98       1.171
     TORS split-harmonic tors       1049       0.000       23.06       1.473         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.06                  3123.96       2.978
     TRIG.onal planes (angs)         110       2.000      0.0078       0.390        33.54       0.305
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2005.88       3.012
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6768.49       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5096       4.000                             30673.56
     CHIRAL (gelly semiharmon)       584       5.000                                 8.21
     SIM similarity restraint for NCS and/or TARGET                               9364.56
     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                           2.90 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   135.12 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.225  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.627       1.506      -0.121       0.039      -3.094    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.123     121.700     -13.423       2.500      -5.369    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.403     111.000      11.597       2.700       4.295    A|86:N=CA=C (ASP)
     132.025     121.700     -10.325       2.500      -4.130    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.132     111.000      10.868       2.700       4.025    B|222:N=CA=C (PHE)
     100.690     111.000      10.310       2.700       3.819    B|218:N=CA=C (GLU)
     121.855     110.500     -11.355       3.000      -3.785    B|104:CD1=CG=CD2 (LEU)
     121.103     111.000     -10.103       2.700      -3.742    B|86:N=CA=C (ASP)
     130.967     121.700      -9.267       2.500      -3.707    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.873     121.700      -9.173       2.500      -3.669    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.783     121.700      -9.083       2.500      -3.633    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.645     121.700      -8.945       2.500      -3.578    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.460     115.300      -8.160       2.300      -3.548    B|215:CA=CB=CG (LEU)
     101.784     111.000       9.216       2.700       3.413    B|155:N=CA=C (TRP)
     130.197     121.700      -8.497       2.500      -3.399    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.123     111.000      -9.123       2.700      -3.379    A|239:N=CA=C (ASN)
     135.093     127.000      -8.093       2.400      -3.372    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.810     112.100      -8.710       2.600      -3.350    A|87:N=CA=C (PRO)
     120.044     111.000      -9.044       2.700      -3.350    B|239:N=CA=C (ASN)
     116.536     110.300      -6.236       1.900      -3.282    A|154:N=CA=CB (THR)
     129.905     121.700      -8.205       2.500      -3.282    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.115     113.600      -5.515       1.700      -3.244    A|186:CA=CB=CG (HIS)
     119.725     111.000      -8.725       2.700      -3.231    A|147:N=CA=C (LYS)
     119.610     111.000      -8.610       2.700      -3.189    B|292:N=CA=C (ARG)
     102.428     111.000       8.572       2.700       3.175    A|93:N=CA=C (LEU)
     119.535     111.000      -8.535       2.700      -3.161    B|122:N=CA=C (LYS)
     120.126     111.600      -8.526       2.700      -3.158    B|185:CB=CA=C (THR)
     118.262     111.700      -6.562       2.100      -3.125    A|87:CB=CA=C (PRO)
     119.420     111.000      -8.420       2.700      -3.119    A|292:N=CA=C (ARG)
     116.162     110.600      -5.562       1.800      -3.090    B|156:N=CA=CB (ASP)
     120.077     113.400      -6.677       2.200      -3.035    B|178:CA=CB=CG (GLU)
     125.577     117.100      -8.477       2.800      -3.027    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.044     110.600      -5.444       1.800      -3.025    B|89:N=CA=CB (GLU)
     102.866     111.000       8.134       2.700       3.013    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.516      90.000      86.484      20.000       4.324    B|81:CA=CB=CG=CD1 (PHE)
       8.908      90.000      81.092      20.000       4.055    B|53:CA=CB=CG=CD1 (TRP)
       9.442      90.000      80.558      20.000       4.028    A|81:CA=CB=CG=CD1 (PHE)
       9.670      90.000      80.330      20.000       4.016    A|53:CA=CB=CG=CD1 (TRP)
    -120.120    -180.000     -59.880      15.000      -3.992    A|122:N=CA=CB=CG (LYS)
     119.875      60.000     -59.875      15.000      -3.992    B|223:CB=CG=SD=CE (MET)
    -119.868     -60.000      59.868      15.000       3.991    B|60:N=CA=CB=CG (MET)
     119.724      60.000     -59.724      15.000      -3.982    B|201:CG=CD=CE=NZ (LYS)
    -119.424     -60.000      59.424      15.000       3.962    A|60:N=CA=CB=CG (MET)
     120.945     180.000      59.055      15.000       3.937    A|201:CG=CD=CE=NZ (LYS)
      12.491      90.000      77.509      20.000       3.875    A|139:CA=CB=CG=CD1 (TYR)
      13.096      90.000      76.904      20.000       3.845    B|139:CA=CB=CG=CD1 (TYR)
    -122.414    -180.000     -57.586      15.000      -3.839    B|31:N=CA=CB=CG (LEU)
    -116.753     -60.000      56.753      15.000       3.784    B|58:CA=CB=CG=CD2 (LEU)
     123.536     180.000      56.464      15.000       3.764    A|289:CA=CB=CG=CD2 (LEU)
     123.555     180.000      56.445      15.000       3.763    B|289:CA=CB=CG=CD2 (LEU)
    -116.322     -60.000      56.322      15.000       3.755    B|208:N=CA=CB=CG (LEU)
    -123.797    -180.000     -56.203      15.000      -3.747    B|242:N=CA=CB=CG2 (THR)
    -123.996    -180.000     -56.004      15.000      -3.734    B|94:N=CA=CB=CG (GLU)
    -124.312    -180.000     -55.688      15.000      -3.713    A|31:N=CA=CB=CG (LEU)
       5.181      60.000      54.819      15.000       3.655    B|215:N=CA=CB=CG (LEU)
     125.292     180.000      54.708      15.000       3.647    B|220:CA=CB=CG=SD (MET)
    -125.475    -180.000     -54.525      15.000      -3.635    B|287:N=CA=CB=SG (CYS)
    -125.570    -180.000     -54.430      15.000      -3.629    B|20:N=CA=CB=CG (LEU)
    -126.153    -180.000     -53.847      15.000      -3.590    A|287:N=CA=CB=SG (CYS)
     126.328     180.000      53.672      15.000       3.578    A|58:CA=CB=CG=CD2 (LEU)
    -126.333    -180.000     -53.667      15.000      -3.578    A|275:CA=CB=CG=CD (ARG)
    -126.396    -180.000     -53.604      15.000      -3.574    B|275:CA=CB=CG=CD (ARG)
     113.076      60.000     -53.076      15.000      -3.538    A|22:CB=CG=CD=CE (LYS)
    -127.279    -180.000     -52.721      15.000      -3.515    A|93:CA=CB=CG=CD2 (LEU)
    -112.604     -60.000      52.604      15.000       3.507    A|206:CB=CG=CD=CE (LYS)
     127.928     180.000      52.072      15.000       3.471    A|111:CA=CB=CG=CD2 (LEU)
     128.027     180.000      51.973      15.000       3.465    B|111:CA=CB=CG=CD2 (LEU)
    -111.954     -60.000      51.954      15.000       3.464    B|206:CB=CG=CD=CE (LYS)
    -111.395     -60.000      51.395      15.000       3.426    A|220:N=CA=CB=CG (MET)
     111.091      60.000     -51.091      15.000      -3.406    A|94:CA=CB=CG=CD (GLU)
     128.927     180.000      51.073      15.000       3.405    A|16:CG=CD=CE=NZ (LYS)
    -110.990     -60.000      50.990      15.000       3.399    A|58:N=CA=CB=CG (LEU)
     129.489     180.000      50.511      15.000       3.367    B|104:CA=CB=CG=CD2 (LEU)
    -109.509     -60.000      49.509      15.000       3.301    B|58:N=CA=CB=CG (LEU)
    -131.506    -180.000     -48.494      15.000      -3.233    A|12:N=CA=CB=CG (LEU)
    -131.923    -180.000     -48.077      15.000      -3.205    B|260:N=CA=CB=CG (MET)
     -12.279     -60.000     -47.721      15.000      -3.181    B|72:N=CA=CB=CG (ARG)
    -132.338    -180.000     -47.662      15.000      -3.177    A|186:N=CA=CB=CG (HIS)
     107.617      60.000     -47.617      15.000      -3.174    A|122:CA=CB=CG=CD (LYS)
    -107.506     -60.000      47.506      15.000       3.167    A|122:CB=CG=CD=CE (LYS)
    -132.494    -180.000     -47.506      15.000      -3.167    B|9:N=CA=CB=CG (ARG)
    -106.843     -60.000      46.843      15.000       3.123    A|209:N=CA=CB=CG (GLU)
    -106.203     -60.000      46.203      15.000       3.080    B|209:N=CA=CB=CG (GLU)
    -133.966    -180.000     -46.034      15.000      -3.069    A|292:N=CA=CB=CG (ARG)
    -134.193    -180.000     -45.807      15.000      -3.054    A|289:N=CA=CB=CG (LEU)
      14.198      60.000      45.802      15.000       3.053    A|247:N=CA=CB=CG (LEU)
    -134.251    -180.000     -45.749      15.000      -3.050    B|292:N=CA=CB=CG (ARG)
    -134.263    -180.000     -45.737      15.000      -3.049    A|182:CA=CB=CG=CD2 (LEU)
    -134.288    -180.000     -45.712      15.000      -3.047    B|289:N=CA=CB=CG (LEU)
    -134.409    -180.000     -45.591      15.000      -3.039    A|106:CA=CB=CG=CD (LYS)
    -134.572    -180.000     -45.428      15.000      -3.029    A|7:N=CA=CB=CG2 (THR)
    -134.728    -180.000     -45.272      15.000      -3.018    B|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.066       0.020       3.287    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.115    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
       3.116       3.870       0.754       0.200       3.769    B|215:CB(LEU)=B|216:CA(PRO)
       2.722       3.460       0.738       0.200       3.688    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.748       3.460       0.712       0.200       3.560    B|24:O(PHE)=B|28:CD2(LEU)
       2.880       3.590       0.710       0.200       3.550    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.520    B|111:CA=CD1 (LEU)
       2.909       3.590       0.681       0.200       3.406    B|31:CA=CD2 (LEU)
       2.916       3.590       0.674       0.200       3.371    A|58:CA=CD1 (LEU)
       2.770       3.440       0.670       0.200       3.350    A|93:O(LEU)=A|94:CB(GLU)
       2.772       3.440       0.668       0.200       3.341    A|217:O(GLU)=A|218:CB(GLU)
       2.932       3.590       0.658       0.200       3.290    A|289:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.282    A|86:O(ASP)=A|87:C(PRO)
       2.936       3.590       0.654       0.200       3.268    B|289:CA=CD1 (LEU)
       2.561       3.190       0.629       0.200       3.145    A|186:O(HIS)=A|187:CD(PRO)
       2.847       3.470       0.623       0.200       3.116    B|218:O(GLU)=B|219:CB(THR)
       2.975       3.590       0.615       0.200       3.075    B|104:CA=CD1 (LEU)
       2.955       3.570       0.615       0.200       3.074    A|86:CA(ASP)=A|87:CD(PRO)
       2.829       3.440       0.611       0.200       3.057    B|222:O(PHE)=B|223:CB(MET)
       2.931       3.540       0.609       0.200       3.043    B|122:CB=CE (LYS)
 

  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)
             5.23                A|7:O (THR)          
             4.88                A|21:O (ILE)         
             4.82                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.68                A|7:C (THR)          
             3.59                A|21:CG2 (ILE)       
             3.48                A|21:CA (ILE)        
             3.25                A|21:CG1 (ILE)       
             3.15                A|21:C (ILE)         
             3.05                A|80:O (PRO)         
             3.04                B|80:O (PRO)         
 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)        
            95.53                B|35:CG (GLN)        
            95.53                A|35:CG (GLN)        
            93.46                A|154:CG2 (THR)      
            93.46                B|154:CG2 (THR)      
            91.26                B|31:CD2 (LEU)       
            91.26                A|31:CD2 (LEU)       
            89.68                A|154:OG1 (THR)      
            89.68                B|154:OG1 (THR)      
            89.53                A|260:CG (MET)       
            89.53                B|260:CG (MET)       
            89.04                A|104:CD1 (LEU)      
            89.04                B|104:CD1 (LEU)      
            88.02                B|177:OE1 (GLN)      
            88.02                A|177:OE1 (GLN)      
            87.01                B|22:CG (LYS)        
            87.01                A|22:CG (LYS)        
            86.98                A|28:CD1 (LEU)       
            86.98                B|28:CD1 (LEU)       
            86.17                A|260:CE (MET)       
            86.17                B|260:CE (MET)       
            86.13                B|177:NE2 (GLN)      
            86.13                A|177:NE2 (GLN)      
            84.51                A|104:CD2 (LEU)      
            84.51                B|104:CD2 (LEU)      
            84.33                A|230:CE (LYS)       
            84.33                B|230:CE (LYS)       
            84.22                B|26:OE2 (GLU)       
            84.22                A|26:OE2 (GLU)       
            83.19                B|28:CD2 (LEU)       
            83.19                A|28:CD2 (LEU)       
            82.01                A|116:NE2 (GLN)      
            82.01                B|116:NE2 (GLN)      
            81.79                A|230:CD (LYS)       
            81.79                B|230:CD (LYS)       
            81.05                B|31:CD1 (LEU)       
            81.05                A|31:CD1 (LEU)       
            80.23                A|26:OE1 (GLU)       
            80.23                B|26:OE1 (GLU)       
            78.43                B|35:OE1 (GLN)       
            78.43                A|35:OE1 (GLN)       
            77.62                A|9:CG (ARG)         
            77.62                B|9:CG (ARG)         
            77.55                A|116:OE1 (GLN)      
            77.55                B|116:OE1 (GLN)      
            76.90                A|234:CG (LYS)       
            76.90                B|234:CG (LYS)       
            76.87                A|9:CD (ARG)         
            76.87                B|9:CD (ARG)         
            75.69                A|120:OD2 (ASP)      
            75.69                B|120:OD2 (ASP)      
            73.51                A|35:NE2 (GLN)       
            73.51                B|35:NE2 (GLN)       
            73.47                A|230:NZ (LYS)       
            73.47                B|230:NZ (LYS)       
            72.64                A|120:OD1 (ASP)      
            72.64                B|120:OD1 (ASP)      
            68.11                A|234:CD (LYS)       
            68.11                B|234:CD (LYS)       
            68.10                A|234:CE (LYS)       
            68.10                B|234:CE (LYS)       
            68.03                B|23:CE1 (TYR)       
            68.03                A|23:CE1 (TYR)       
            65.34                B|230:CG (LYS)       
            65.34                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.365
         7.8     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         7.3     A|186:O(HIS)        
         7.0     B|155:C(TRP)        
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.3     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         6.0     A|86:O(ASP)         
         5.9     A|86:N(ASP)         
         5.9     A|10:CA(PRO)        
         5.9     A|87:C(PRO)         
         5.8     A|187:CD(PRO)       
         5.7     A|186:C(HIS)        
         5.5     A|85:C(ASN)         
         5.5     B|215:CA(LEU)       
         5.4     B|187:CA(PRO)       
         5.4     B|10:CA(PRO)        
         5.3     A|187:N(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     B|222:O(PHE)        
         5.2     B|186:CA(HIS)       
         5.0     A|11:CA(PRO)        
         5.0     B|86:CA(ASP)        
         5.0     A|90:CD(PRO)        
         5.0     B|156:N(ASP)        
         5.0     A|11:C(PRO)         
         4.9     A|187:C(PRO)        
         4.8     B|156:CA(ASP)       
         4.8     A|89:O(GLU)         
         4.7     A|87:CA(PRO)        
         4.7     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.6     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     B|11:CA(PRO)        
         4.5     B|104:CD1(LEU)      
         4.4     B|104:CA(LEU)       
         4.4     A|89:CB(GLU)        
         4.4     B|11:C(PRO)         
         4.3     A|86:C(ASP)         
         4.3     A|215:CD2(LEU)      
         4.3     B|12:CA(LEU)        
         4.3     A|152:O(PRO)        
         4.3     A|217:O(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     A|9:CA(ARG)         
         4.3     B|216:CA(PRO)       
         4.2     A|89:CA(GLU)        
         4.2     B|152:O(PRO)        
         4.2     A|11:N(PRO)         
         4.2     B|20:CA(LEU)        
         4.1     B|122:N(LYS)        
         4.1     B|24:O(PHE)         
         4.1     B|28:CD2(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     A|58:CA(LEU)        
         4.1     B|114:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     A|111:CA(LEU)       
         4.1     A|81:CA(PHE)        
         4.0     B|85:CA(ASN)        
         4.0     A|218:CB(GLU)       
         4.0     B|87:CA(PRO)        
         4.0     B|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     B|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         4.0     B|222:C(PHE)        
         4.0     B|84:C(VAL)         
         4.0     A|46:O(TYR)         
         4.0     B|186:C(HIS)        
         3.9     A|9:O(ARG)          
         3.9     B|122:CB(LYS)       
         3.9     B|90:C(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     A|185:O(THR)        
         3.9     A|185:C(THR)        
         3.9     A|131:CA(ASN)       
         3.8     B|9:O(ARG)          
         3.8     B|289:CA(LEU)       
         3.8     B|218:N(GLU)        
         3.8     A|131:C(ASN)        
         3.8     A|99:CA(THR)        
         3.8     A|114:CA(LEU)       
         3.8     A|58:CD1(LEU)       
         3.8     B|90:CD(PRO)        
         3.8     A|154:CA(THR)       
         3.7     A|89:C(GLU)         
         3.7     B|90:CA(PRO)        
         3.7     B|86:C(ASP)         
         3.7     B|187:N(PRO)        
         3.7     B|215:C(LEU)        
         3.7     A|205:OE1(GLN)      
         3.7     A|154:CB(THR)       
         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)
