 
 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       0.522      2573.67       0.545
     ANGL bond angles (degs)        6406       2.000        1.23       0.766      7514.98       1.173
     TORS split-harmonic tors       1049       0.000       23.07       1.474         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.07                  3128.39       2.982
     TRIG.onal planes (angs)         110       2.000      0.0079       0.393        33.91       0.308
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2013.86       3.024
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6767.94       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5099       4.000                             30705.29
     CHIRAL (gelly semiharmon)       584       5.000                                 7.65
     SIM similarity restraint for NCS and/or TARGET                               9378.70
     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     5.4 sigs   135.14 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.226  (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      -3.090    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.135     121.700     -13.435       2.500      -5.374    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.381     111.000      11.619       2.700       4.303    A|86:N=CA=C (ASP)
      99.962     111.000      11.038       2.700       4.088    B|222:N=CA=C (PHE)
     131.916     121.700     -10.216       2.500      -4.086    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.553     111.000      10.447       2.700       3.869    B|218:N=CA=C (GLU)
     121.789     110.500     -11.289       3.000      -3.763    B|104:CD1=CG=CD2 (LEU)
     130.939     121.700      -9.239       2.500      -3.696    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.834     121.700      -9.134       2.500      -3.654    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.785     121.700      -9.085       2.500      -3.634    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.629     121.700      -8.929       2.500      -3.572    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.413     111.000      -9.413       2.700      -3.486    B|86:N=CA=C (ASP)
     101.746     111.000       9.254       2.700       3.427    B|155:N=CA=C (TRP)
     123.153     115.300      -7.853       2.300      -3.414    B|215:CA=CB=CG (LEU)
     120.204     111.000      -9.204       2.700      -3.409    A|239:N=CA=C (ASN)
     130.176     121.700      -8.476       2.500      -3.390    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     135.092     127.000      -8.092       2.400      -3.372    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.670     111.600      -9.070       2.700      -3.359    B|185:CB=CA=C (THR)
     120.030     111.000      -9.030       2.700      -3.344    B|239:N=CA=C (ASN)
     119.269     113.600      -5.669       1.700      -3.334    A|186:CA=CB=CG (HIS)
     120.689     112.100      -8.589       2.600      -3.303    A|87:N=CA=C (PRO)
     116.528     110.300      -6.228       1.900      -3.278    A|154:N=CA=CB (THR)
     119.850     111.000      -8.850       2.700      -3.278    A|147:N=CA=C (LYS)
     129.851     121.700      -8.151       2.500      -3.260    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     126.208     117.100      -9.108       2.800      -3.253    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.713     111.000      -8.713       2.700      -3.227    B|122:N=CA=C (LYS)
     102.329     111.000       8.671       2.700       3.212    A|93:N=CA=C (LEU)
     118.431     111.700      -6.731       2.100      -3.205    A|87:CB=CA=C (PRO)
     119.615     111.000      -8.615       2.700      -3.191    B|292:N=CA=C (ARG)
     119.429     111.000      -8.429       2.700      -3.122    A|292:N=CA=C (ARG)
     116.167     110.600      -5.567       1.800      -3.093    B|156:N=CA=CB (ASP)
     116.122     110.600      -5.522       1.800      -3.068    B|89:N=CA=CB (GLU)
     120.077     113.400      -6.677       2.200      -3.035    B|178:CA=CB=CG (GLU)
     102.869     111.000       8.131       2.700       3.011    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.421      90.000      86.579      20.000       4.329    B|81:CA=CB=CG=CD1 (PHE)
       8.872      90.000      81.128      20.000       4.056    B|53:CA=CB=CG=CD1 (TRP)
       9.251      90.000      80.749      20.000       4.037    A|81:CA=CB=CG=CD1 (PHE)
       9.658      90.000      80.342      20.000       4.017    A|53:CA=CB=CG=CD1 (TRP)
    -119.825     -60.000      59.825      15.000       3.988    B|60:N=CA=CB=CG (MET)
     119.722      60.000     -59.722      15.000      -3.981    A|201:CG=CD=CE=NZ (LYS)
    -119.487     -60.000      59.487      15.000       3.966    A|60:N=CA=CB=CG (MET)
    -120.733    -180.000     -59.267      15.000      -3.951    A|122:N=CA=CB=CG (LYS)
     121.048     180.000      58.952      15.000       3.930    B|223:CB=CG=SD=CE (MET)
     118.686      60.000     -58.686      15.000      -3.912    B|201:CG=CD=CE=NZ (LYS)
    -118.515     -60.000      58.515      15.000       3.901    B|58:CA=CB=CG=CD2 (LEU)
      12.520      90.000      77.480      20.000       3.874    A|139:CA=CB=CG=CD1 (TYR)
      13.149      90.000      76.851      20.000       3.843    B|139:CA=CB=CG=CD1 (TYR)
    -122.467    -180.000     -57.533      15.000      -3.836    B|31:N=CA=CB=CG (LEU)
     123.127     180.000      56.873      15.000       3.792    A|289:CA=CB=CG=CD2 (LEU)
     123.134     180.000      56.866      15.000       3.791    B|289:CA=CB=CG=CD2 (LEU)
    -116.514     -60.000      56.514      15.000       3.768    B|208:N=CA=CB=CG (LEU)
    -123.850    -180.000     -56.150      15.000      -3.743    B|242:N=CA=CB=CG2 (THR)
    -124.447    -180.000     -55.553      15.000      -3.704    A|31:N=CA=CB=CG (LEU)
    -124.896    -180.000     -55.104      15.000      -3.674    B|94:N=CA=CB=CG (GLU)
     125.007     180.000      54.993      15.000       3.666    B|220:CA=CB=CG=SD (MET)
       5.126      60.000      54.874      15.000       3.658    B|215:N=CA=CB=CG (LEU)
    -125.320    -180.000     -54.680      15.000      -3.645    B|20:N=CA=CB=CG (LEU)
    -125.372    -180.000     -54.628      15.000      -3.642    B|287:N=CA=CB=SG (CYS)
    -126.089    -180.000     -53.911      15.000      -3.594    A|287:N=CA=CB=SG (CYS)
    -126.455    -180.000     -53.545      15.000      -3.570    A|93:CA=CB=CG=CD2 (LEU)
    -126.465    -180.000     -53.535      15.000      -3.569    A|275:CA=CB=CG=CD (ARG)
    -126.497    -180.000     -53.503      15.000      -3.567    B|275:CA=CB=CG=CD (ARG)
     112.845      60.000     -52.845      15.000      -3.523    A|22:CB=CG=CD=CE (LYS)
    -112.301     -60.000      52.301      15.000       3.487    A|220:N=CA=CB=CG (MET)
    -112.214     -60.000      52.214      15.000       3.481    A|206:CB=CG=CD=CE (LYS)
     112.209      60.000     -52.209      15.000      -3.481    A|94:CA=CB=CG=CD (GLU)
     128.004     180.000      51.996      15.000       3.466    A|111:CA=CB=CG=CD2 (LEU)
     128.157     180.000      51.843      15.000       3.456    A|58:CA=CB=CG=CD2 (LEU)
     128.173     180.000      51.827      15.000       3.455    B|111:CA=CB=CG=CD2 (LEU)
    -111.642     -60.000      51.642      15.000       3.443    B|206:CB=CG=CD=CE (LYS)
    -111.639     -60.000      51.639      15.000       3.443    A|58:N=CA=CB=CG (LEU)
     128.806     180.000      51.194      15.000       3.413    A|16:CG=CD=CE=NZ (LYS)
     129.225     180.000      50.775      15.000       3.385    B|104:CA=CB=CG=CD2 (LEU)
    -110.295     -60.000      50.295      15.000       3.353    B|58:N=CA=CB=CG (LEU)
     108.462      60.000     -48.462      15.000      -3.231    A|122:CA=CB=CG=CD (LYS)
    -131.627    -180.000     -48.373      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.668    -180.000     -48.332      15.000      -3.222    B|9:N=CA=CB=CG (ARG)
    -131.939    -180.000     -48.061      15.000      -3.204    B|260:N=CA=CB=CG (MET)
    -132.142    -180.000     -47.858      15.000      -3.191    A|186:N=CA=CB=CG (HIS)
     -12.412     -60.000     -47.588      15.000      -3.173    B|72:N=CA=CB=CG (ARG)
      12.730      60.000      47.270      15.000       3.151    A|247:N=CA=CB=CG (LEU)
    -107.036     -60.000      47.036      15.000       3.136    A|122:CB=CG=CD=CE (LYS)
    -106.797     -60.000      46.797      15.000       3.120    A|209:N=CA=CB=CG (GLU)
    -106.251     -60.000      46.251      15.000       3.083    B|209:N=CA=CB=CG (GLU)
    -133.925    -180.000     -46.075      15.000      -3.072    A|289:N=CA=CB=CG (LEU)
    -133.981    -180.000     -46.019      15.000      -3.068    B|289:N=CA=CB=CG (LEU)
    -134.080    -180.000     -45.920      15.000      -3.061    A|106:CA=CB=CG=CD (LYS)
    -134.207    -180.000     -45.793      15.000      -3.053    A|182:CA=CB=CG=CD2 (LEU)
    -134.213    -180.000     -45.787      15.000      -3.052    A|292:N=CA=CB=CG (ARG)
    -134.456    -180.000     -45.544      15.000      -3.036    B|292:N=CA=CB=CG (ARG)
    -134.988    -180.000     -45.012      15.000      -3.001    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       3.322    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.181    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
       3.117       3.870       0.753       0.200       3.765    B|215:CB(LEU)=B|216:CA(PRO)
       2.741       3.460       0.719       0.200       3.596    B|24:O(PHE)=B|28:CD2(LEU)
       2.881       3.590       0.709       0.200       3.544    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.527    B|111:CA=CD1 (LEU)
       2.761       3.460       0.699       0.200       3.497    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.909       3.590       0.681       0.200       3.405    B|31:CA=CD2 (LEU)
       2.912       3.590       0.678       0.200       3.392    A|58:CA=CD1 (LEU)
       2.771       3.440       0.669       0.200       3.346    A|93:O(LEU)=A|94:CB(GLU)
       2.779       3.440       0.661       0.200       3.306    A|217:O(GLU)=A|218:CB(GLU)
       2.609       3.270       0.661       0.200       3.305    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       3.265    B|289:CA=CD1 (LEU)
       2.554       3.190       0.636       0.200       3.182    A|186:O(HIS)=A|187:CD(PRO)
       2.845       3.470       0.625       0.200       3.124    B|218:O(GLU)=B|219:CB(THR)
       2.821       3.440       0.619       0.200       3.097    B|222:O(PHE)=B|223:CB(MET)
       2.973       3.590       0.617       0.200       3.086    B|104:CA=CD1 (LEU)
       2.954       3.570       0.616       0.200       3.082    A|86:CA(ASP)=A|87:CD(PRO)
       2.928       3.540       0.612       0.200       3.061    B|122:CB=CE (LYS)
       2.668       3.270       0.602       0.200       3.010    A|185:C(THR)=A|186:O(HIS)
 

  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)          
             4.82                A|156:N (ASP)        
             4.76                A|21:O (ILE)         
             4.71                B|156:N (ASP)        
             4.67                A|7:C (THR)          
             3.61                A|21:CG2 (ILE)       
             3.54                A|21:CA (ILE)        
             3.33                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)        
            95.59                A|35:CG (GLN)        
            95.59                B|35:CG (GLN)        
            93.56                A|154:CG2 (THR)      
            93.56                B|154:CG2 (THR)      
            91.34                A|31:CD2 (LEU)       
            91.34                B|31:CD2 (LEU)       
            89.53                A|260:CG (MET)       
            89.53                B|260:CG (MET)       
            89.23                A|154:OG1 (THR)      
            89.23                B|154:OG1 (THR)      
            89.03                A|104:CD1 (LEU)      
            89.03                B|104:CD1 (LEU)      
            88.03                A|177:OE1 (GLN)      
            88.03                B|177:OE1 (GLN)      
            86.91                B|22:CG (LYS)        
            86.91                A|22:CG (LYS)        
            86.90                A|28:CD1 (LEU)       
            86.90                B|28:CD1 (LEU)       
            86.21                B|260:CE (MET)       
            86.21                A|260:CE (MET)       
            86.10                A|177:NE2 (GLN)      
            86.10                B|177:NE2 (GLN)      
            84.45                B|230:CE (LYS)       
            84.45                A|230:CE (LYS)       
            84.45                B|104:CD2 (LEU)      
            84.45                A|104:CD2 (LEU)      
            84.11                B|26:OE2 (GLU)       
            84.11                A|26:OE2 (GLU)       
            83.20                B|28:CD2 (LEU)       
            83.20                A|28:CD2 (LEU)       
            82.04                A|116:NE2 (GLN)      
            82.04                B|116:NE2 (GLN)      
            81.84                A|230:CD (LYS)       
            81.84                B|230:CD (LYS)       
            81.22                B|31:CD1 (LEU)       
            81.22                A|31:CD1 (LEU)       
            80.23                A|26:OE1 (GLU)       
            80.23                B|26:OE1 (GLU)       
            78.28                B|35:OE1 (GLN)       
            78.28                A|35:OE1 (GLN)       
            77.67                B|116:OE1 (GLN)      
            77.67                A|116:OE1 (GLN)      
            77.52                B|234:CG (LYS)       
            77.52                A|234:CG (LYS)       
            77.50                A|9:CG (ARG)         
            77.50                B|9:CG (ARG)         
            76.59                A|9:CD (ARG)         
            76.59                B|9:CD (ARG)         
            76.12                A|120:OD2 (ASP)      
            76.12                B|120:OD2 (ASP)      
            73.67                A|230:NZ (LYS)       
            73.67                B|230:NZ (LYS)       
            73.60                B|35:NE2 (GLN)       
            73.60                A|35:NE2 (GLN)       
            72.61                B|120:OD1 (ASP)      
            72.61                A|120:OD1 (ASP)      
            68.49                A|234:CD (LYS)       
            68.49                B|234:CD (LYS)       
            68.36                B|234:CE (LYS)       
            68.36                A|234:CE (LYS)       
            68.19                B|23:CE1 (TYR)       
            68.19                A|23:CE1 (TYR)       
            66.21                A|230:CG (LYS)       
            66.21                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.381
         7.8     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.6     A|186:O(HIS)        
         7.0     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.3     A|186:CA(HIS)       
         6.3     B|215:CB(LEU)       
         6.1     A|187:CA(PRO)       
         6.1     A|86:O(ASP)         
         6.0     A|10:CA(PRO)        
         6.0     A|86:N(ASP)         
         5.9     A|87:C(PRO)         
         5.9     A|186:C(HIS)        
         5.9     A|187:CD(PRO)       
         5.7     B|215:CA(LEU)       
         5.6     A|85:C(ASN)         
         5.5     B|187:CA(PRO)       
         5.4     A|187:N(PRO)        
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     B|186:CA(HIS)       
         5.2     B|222:O(PHE)        
         5.2     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         5.0     A|11:CA(PRO)        
         5.0     A|187:C(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)         
         4.7     A|87:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.5     B|46:CA(TYR)        
         4.5     B|104:CD1(LEU)      
         4.5     A|46:CA(TYR)        
         4.5     B|11:CA(PRO)        
         4.5     B|86:N(ASP)         
         4.4     B|11:C(PRO)         
         4.4     B|104:CA(LEU)       
         4.4     A|89:CB(GLU)        
         4.3     B|12:CA(LEU)        
         4.3     A|9:CA(ARG)         
         4.3     A|152:O(PRO)        
         4.3     A|217:O(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     A|86:C(ASP)         
         4.3     B|216:CA(PRO)       
         4.2     A|89:CA(GLU)        
         4.2     A|215:CD2(LEU)      
         4.2     B|28:CD2(LEU)       
         4.2     B|152:O(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     B|122:N(LYS)        
         4.2     B|24:O(PHE)         
         4.1     A|84:CA(VAL)        
         4.1     A|11:N(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     B|85:CA(ASN)        
         4.1     A|94:CB(GLU)        
         4.1     A|111:CA(LEU)       
         4.0     A|185:C(THR)        
         4.0     B|155:CA(TRP)       
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     A|218:CB(GLU)       
         4.0     B|87:CA(PRO)        
         4.0     B|222:C(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     B|101:CA(PRO)       
         4.0     B|9:O(ARG)          
         4.0     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     A|185:O(THR)        
         3.9     B|122:CB(LYS)       
         3.9     B|90:C(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     A|9:O(ARG)          
         3.9     A|58:CD1(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     B|218:N(GLU)        
         3.8     B|289:CA(LEU)       
         3.8     B|90:CD(PRO)        
         3.8     A|131:C(ASN)        
         3.8     A|99:CA(THR)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     A|89:C(GLU)         
         3.7     B|186:C(HIS)        
         3.7     A|154:CB(THR)       
         3.7     B|219:CB(THR)       
         3.7     B|178:CB(GLU)       
         3.6     B|31:CA(LEU)        
         3.6     B|90:CA(PRO)        
         3.6     B|122:CA(LYS)       
         3.6     B|86:C(ASP)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
