 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.528      2634.31       0.558
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7580.56       1.183
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3157.74       3.010
     TRIG.onal planes (angs)         110       2.000      0.0083       0.414        37.75       0.343
     PLAN general plane (angs)       666       5.000      0.0158       0.790      2076.50       3.118
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6778.91       1.437
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             30959.32
     CHIRAL (gelly semiharmon)       584       5.000                                 8.03
     SIM similarity restraint for NCS and/or TARGET                               9746.67
     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                           2.96 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   135.23 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.654       1.506      -0.148       0.039      -3.803    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.234     121.700     -13.534       2.500      -5.414    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.876     111.000      12.124       2.700       4.490    A|86:N=CA=C (ASP)
      99.443     111.000      11.557       2.700       4.280    B|222:N=CA=C (PHE)
     132.197     121.700     -10.497       2.500      -4.199    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.830     111.000      11.170       2.700       4.137    B|218:N=CA=C (GLU)
     122.137     111.600     -10.537       2.700      -3.903    B|185:CB=CA=C (THR)
     121.117     111.000     -10.117       2.700      -3.747    B|86:N=CA=C (ASP)
     131.037     121.700      -9.337       2.500      -3.735    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.996     121.700      -9.296       2.500      -3.718    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     135.836     127.000      -8.836       2.400      -3.682    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.844     121.700      -9.144       2.500      -3.658    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.448     110.500     -10.948       3.000      -3.649    B|104:CD1=CG=CD2 (LEU)
     130.730     121.700      -9.030       2.500      -3.612    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.501     115.300      -8.201       2.300      -3.566    B|215:CA=CB=CG (LEU)
     101.496     111.000       9.504       2.700       3.520    B|155:N=CA=C (TRP)
     130.328     121.700      -8.628       2.500      -3.451    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.263     111.000      -9.263       2.700      -3.431    A|239:N=CA=C (ASN)
     120.162     111.000      -9.162       2.700      -3.393    B|239:N=CA=C (ASN)
     101.927     111.000       9.073       2.700       3.360    A|93:N=CA=C (LEU)
     102.042     111.000       8.958       2.700       3.318    A|186:N=CA=C (HIS)
     120.713     112.100      -8.613       2.600      -3.313    A|87:N=CA=C (PRO)
     126.367     117.100      -9.267       2.800      -3.310    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.837     111.000      -8.837       2.700      -3.273    B|122:N=CA=C (LYS)
     119.807     111.000      -8.807       2.700      -3.262    A|147:N=CA=C (LYS)
     116.442     110.300      -6.142       1.900      -3.233    A|154:N=CA=CB (THR)
     118.343     111.700      -6.643       2.100      -3.163    A|87:CB=CA=C (PRO)
     119.496     111.000      -8.496       2.700      -3.147    B|292:N=CA=C (ARG)
     120.237     113.400      -6.837       2.200      -3.108    B|178:CA=CB=CG (GLU)
     129.417     121.700      -7.717       2.500      -3.087    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.810     113.100      -7.710       2.500      -3.084    B|88:N=CA=C (GLY)
     119.272     111.000      -8.272       2.700      -3.064    A|292:N=CA=C (ARG)
     118.804     113.600      -5.204       1.700      -3.061    A|186:CA=CB=CG (HIS)
     116.101     110.600      -5.501       1.800      -3.056    B|89:N=CA=CB (GLU)
     116.057     110.600      -5.457       1.800      -3.032    B|156:N=CA=CB (ASP)
     125.578     117.100      -8.478       2.800      -3.028    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     115.349     121.100       5.751       1.900       3.027    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     102.846     111.000       8.154       2.700       3.020    B|223:N=CA=C (MET)
     102.859     111.000       8.141       2.700       3.015    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.017      90.000      86.983      20.000       4.349    B|81:CA=CB=CG=CD1 (PHE)
       8.409      90.000      81.591      20.000       4.080    A|81:CA=CB=CG=CD1 (PHE)
       8.469      90.000      81.531      20.000       4.077    B|53:CA=CB=CG=CD1 (TRP)
       9.351      90.000      80.649      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
    -119.931     -60.000      59.931      15.000       3.995    B|60:N=CA=CB=CG (MET)
    -120.152    -180.000     -59.848      15.000      -3.990    A|58:N=CA=CB=CG (LEU)
     120.419     180.000      59.581      15.000       3.972    A|289:CA=CB=CG=CD2 (LEU)
     120.491     180.000      59.509      15.000       3.967    B|289:CA=CB=CG=CD2 (LEU)
    -119.361     -60.000      59.361      15.000       3.957    A|60:N=CA=CB=CG (MET)
    -121.414    -180.000     -58.586      15.000      -3.906    A|93:CA=CB=CG=CD2 (LEU)
     118.461      60.000     -58.461      15.000      -3.897    A|94:CA=CB=CG=CD (GLU)
      12.527      90.000      77.473      20.000       3.874    A|139:CA=CB=CG=CD1 (TYR)
      13.219      90.000      76.781      20.000       3.839    B|139:CA=CB=CG=CD1 (TYR)
    -117.272     -60.000      57.272      15.000       3.818    B|208:N=CA=CB=CG (LEU)
    -117.084     -60.000      57.084      15.000       3.806    A|220:N=CA=CB=CG (MET)
    -122.948    -180.000     -57.052      15.000      -3.803    B|31:N=CA=CB=CG (LEU)
     123.180     180.000      56.820      15.000       3.788    B|220:CA=CB=CG=SD (MET)
     116.416      60.000     -56.416      15.000      -3.761    A|22:CB=CG=CD=CE (LYS)
    -124.031    -180.000     -55.969      15.000      -3.731    A|31:N=CA=CB=CG (LEU)
    -124.276    -180.000     -55.724      15.000      -3.715    B|20:N=CA=CB=CG (LEU)
    -115.467     -60.000      55.467      15.000       3.698    B|58:N=CA=CB=CG (LEU)
    -124.639    -180.000     -55.361      15.000      -3.691    B|287:N=CA=CB=SG (CYS)
    -124.708    -180.000     -55.292      15.000      -3.686    A|122:N=CA=CB=CG (LYS)
    -124.924    -180.000     -55.076      15.000      -3.672    B|242:N=CA=CB=CG2 (THR)
    -125.442    -180.000     -54.558      15.000      -3.637    A|287:N=CA=CB=SG (CYS)
     114.083      60.000     -54.083      15.000      -3.606    A|201:CG=CD=CE=NZ (LYS)
     113.477      60.000     -53.477      15.000      -3.565    A|122:CA=CB=CG=CD (LYS)
       6.914      60.000      53.086      15.000       3.539    B|215:N=CA=CB=CG (LEU)
     126.954     180.000      53.046      15.000       3.536    B|104:CA=CB=CG=CD2 (LEU)
     127.022     180.000      52.978      15.000       3.532    B|223:CB=CG=SD=CE (MET)
    -127.343    -180.000     -52.657      15.000      -3.510    A|275:CA=CB=CG=CD (ARG)
    -127.375    -180.000     -52.625      15.000      -3.508    B|275:CA=CB=CG=CD (ARG)
     112.220      60.000     -52.220      15.000      -3.481    B|201:CG=CD=CE=NZ (LYS)
     128.144     180.000      51.856      15.000       3.457    A|16:CG=CD=CE=NZ (LYS)
     128.369     180.000      51.631      15.000       3.442    A|111:CA=CB=CG=CD2 (LEU)
    -128.760    -180.000     -51.240      15.000      -3.416    B|9:N=CA=CB=CG (ARG)
     128.912     180.000      51.088      15.000       3.406    B|111:CA=CB=CG=CD2 (LEU)
    -110.583     -60.000      50.583      15.000       3.372    A|206:CB=CG=CD=CE (LYS)
    -110.474     -60.000      50.474      15.000       3.365    B|206:CB=CG=CD=CE (LYS)
    -129.967    -180.000     -50.033      15.000      -3.336    B|58:CA=CB=CG=CD2 (LEU)
    -130.188    -180.000     -49.812      15.000      -3.321    B|94:N=CA=CB=CG (GLU)
    -131.537    -180.000     -48.463      15.000      -3.231    A|106:CA=CB=CG=CD (LYS)
      11.546      60.000      48.454      15.000       3.230    B|247:N=CA=CB=CG (LEU)
    -131.600    -180.000     -48.400      15.000      -3.227    A|12:N=CA=CB=CG (LEU)
    -131.950    -180.000     -48.050      15.000      -3.203    A|186:N=CA=CB=CG (HIS)
    -131.995    -180.000     -48.005      15.000      -3.200    A|289:N=CA=CB=CG (LEU)
    -132.198    -180.000     -47.802      15.000      -3.187    B|289:N=CA=CB=CG (LEU)
    -132.329    -180.000     -47.671      15.000      -3.178    B|260:N=CA=CB=CG (MET)
     106.861      60.000     -46.861      15.000      -3.124    B|154:N=CA=CB=CG2 (THR)
    -106.340     -60.000      46.340      15.000       3.089    A|209:N=CA=CB=CG (GLU)
    -106.079     -60.000      46.079      15.000       3.072    B|209:N=CA=CB=CG (GLU)
     -14.036     -60.000     -45.964      15.000      -3.064    B|72:N=CA=CB=CG (ARG)
      14.182      60.000      45.818      15.000       3.055    A|247:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.071       0.020       3.558    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.066    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
       3.110       3.870       0.760       0.200       3.798    B|215:CB(LEU)=B|216:CA(PRO)
       2.533       3.270       0.737       0.200       3.683    A|185:C(THR)=A|186:O(HIS)
       2.877       3.590       0.713       0.200       3.563    A|111:CA=CD1 (LEU)
       2.880       3.590       0.710       0.200       3.548    B|111:CA=CD1 (LEU)
       2.490       3.190       0.700       0.200       3.500    A|186:O(HIS)=A|187:CD(PRO)
       2.578       3.270       0.692       0.200       3.462    A|86:O(ASP)=A|87:C(PRO)
       2.767       3.440       0.673       0.200       3.365    B|222:O(PHE)=B|223:CB(MET)
       2.768       3.440       0.672       0.200       3.358    A|93:O(LEU)=A|94:CB(GLU)
       2.792       3.460       0.668       0.200       3.341    B|24:O(PHE)=B|28:CD2(LEU)
       2.929       3.590       0.661       0.200       3.303    A|58:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.287    B|31:CA=CD2 (LEU)
       2.939       3.590       0.651       0.200       3.255    A|289:CA=CD1 (LEU)
       2.944       3.590       0.646       0.200       3.231    B|289:CA=CD1 (LEU)
       2.833       3.470       0.637       0.200       3.184    B|218:O(GLU)=B|219:CB(THR)
       2.905       3.540       0.635       0.200       3.175    B|122:CB=CE (LYS)
       2.950       3.570       0.620       0.200       3.102    A|86:CA(ASP)=A|87:CD(PRO)
       2.972       3.590       0.618       0.200       3.089    B|104:CA=CD1 (LEU)
 

  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)
             4.91                A|7:O (THR)          
             4.75                A|156:N (ASP)        
             4.66                B|156:N (ASP)        
             4.65                A|7:C (THR)          
             4.58                A|21:O (ILE)         
             3.93                A|204:CD1 (ILE)      
             3.90                B|204:CD1 (ILE)      
             3.64                A|21:CG2 (ILE)       
             3.50                A|21:CA (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                A|23:OH (TYR)        
           100.00                B|23:OH (TYR)        
            95.93                B|35:CG (GLN)        
            95.93                A|35:CG (GLN)        
            93.87                A|154:CG2 (THR)      
            93.87                B|154:CG2 (THR)      
            92.18                B|31:CD2 (LEU)       
            92.18                A|31:CD2 (LEU)       
            89.71                B|28:CD1 (LEU)       
            89.71                A|28:CD1 (LEU)       
            89.71                A|260:CG (MET)       
            89.71                B|260:CG (MET)       
            88.91                A|104:CD1 (LEU)      
            88.91                B|104:CD1 (LEU)      
            87.94                A|177:OE1 (GLN)      
            87.94                B|177:OE1 (GLN)      
            86.60                B|260:CE (MET)       
            86.60                A|260:CE (MET)       
            86.52                A|154:OG1 (THR)      
            86.52                B|154:OG1 (THR)      
            86.29                B|22:CG (LYS)        
            86.29                A|22:CG (LYS)        
            85.98                B|177:NE2 (GLN)      
            85.98                A|177:NE2 (GLN)      
            85.15                A|104:CD2 (LEU)      
            85.15                B|104:CD2 (LEU)      
            84.85                A|230:CE (LYS)       
            84.85                B|230:CE (LYS)       
            83.62                A|26:OE2 (GLU)       
            83.62                B|26:OE2 (GLU)       
            82.53                B|28:CD2 (LEU)       
            82.53                A|28:CD2 (LEU)       
            82.33                B|31:CD1 (LEU)       
            82.33                A|31:CD1 (LEU)       
            82.19                B|230:CD (LYS)       
            82.19                A|230:CD (LYS)       
            81.32                B|116:NE2 (GLN)      
            81.32                A|116:NE2 (GLN)      
            80.99                B|234:CG (LYS)       
            80.99                A|234:CG (LYS)       
            79.84                B|26:OE1 (GLU)       
            79.84                A|26:OE1 (GLU)       
            79.02                A|116:OE1 (GLN)      
            79.02                B|116:OE1 (GLN)      
            78.35                B|35:OE1 (GLN)       
            78.35                A|35:OE1 (GLN)       
            77.90                B|9:CG (ARG)         
            77.90                A|9:CG (ARG)         
            76.13                B|120:OD2 (ASP)      
            76.13                A|120:OD2 (ASP)      
            75.79                A|9:CD (ARG)         
            75.79                B|9:CD (ARG)         
            74.70                B|234:CD (LYS)       
            74.70                A|234:CD (LYS)       
            74.25                A|230:NZ (LYS)       
            74.25                B|230:NZ (LYS)       
            73.88                A|35:NE2 (GLN)       
            73.88                B|35:NE2 (GLN)       
            73.10                A|120:OD1 (ASP)      
            73.10                B|120:OD1 (ASP)      
            69.64                B|230:CG (LYS)       
            69.64                A|230:CG (LYS)       
            68.64                B|23:CE1 (TYR)       
            68.64                A|23:CE1 (TYR)       
            66.91                B|234:CE (LYS)       
            66.91                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.410
        10.1     A|186:O(HIS)        
         7.9     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         6.9     A|186:CA(HIS)       
         6.9     A|187:CD(PRO)       
         6.7     B|215:CB(LEU)       
         6.7     A|87:C(PRO)         
         6.5     A|187:N(PRO)        
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.4     A|187:CA(PRO)       
         6.3     A|86:N(ASP)         
         6.2     A|86:O(ASP)         
         5.8     B|222:O(PHE)        
         5.7     B|215:CA(LEU)       
         5.7     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.6     B|187:CA(PRO)       
         5.5     B|10:CA(PRO)        
         5.5     B|186:CA(HIS)       
         5.4     A|185:C(THR)        
         5.4     A|87:CA(PRO)        
         5.2     A|93:O(LEU)         
         5.1     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     A|187:C(PRO)        
         5.0     A|11:C(PRO)         
         4.9     A|217:O(GLU)        
         4.9     B|156:N(ASP)        
         4.9     A|11:CA(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.7     A|185:O(THR)        
         4.6     B|12:CA(LEU)        
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|9:CA(ARG)         
         4.5     B|86:N(ASP)         
         4.4     A|84:C(VAL)         
         4.4     B|11:CA(PRO)        
         4.4     A|86:OD1(ASP)       
         4.4     B|186:C(HIS)        
         4.4     B|89:CA(GLU)        
         4.3     A|58:CD1(LEU)       
         4.3     A|89:O(GLU)         
         4.3     B|85:CA(ASN)        
         4.3     B|104:CA(LEU)       
         4.3     A|89:CB(GLU)        
         4.3     A|94:CB(GLU)        
         4.2     B|216:CA(PRO)       
         4.2     B|11:C(PRO)         
         4.2     B|20:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.2     A|186:N(HIS)        
         4.2     B|122:N(LYS)        
         4.2     A|215:CD2(LEU)      
         4.2     B|222:C(PHE)        
         4.2     B|122:CB(LYS)       
         4.2     A|152:O(PRO)        
         4.1     A|207:CG2(ILE)      
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     B|155:CA(TRP)       
         4.1     B|114:CA(LEU)       
         4.1     A|86:C(ASP)         
         4.1     B|187:N(PRO)        
         4.1     B|152:O(PRO)        
         4.1     B|101:CA(PRO)       
         4.1     A|111:CA(LEU)       
         4.1     A|90:CD(PRO)        
         4.0     B|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     B|90:CD(PRO)        
         4.0     B|223:CB(MET)       
         4.0     B|90:C(PRO)         
         4.0     A|58:CA(LEU)        
         4.0     A|9:O(ARG)          
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     B|218:N(GLU)        
         3.9     A|46:O(TYR)         
         3.9     B|87:CA(PRO)        
         3.9     A|289:CA(LEU)       
         3.8     B|84:C(VAL)         
         3.8     A|131:CA(ASN)       
         3.8     B|9:CA(ARG)         
         3.8     A|89:CA(GLU)        
         3.8     B|90:CA(PRO)        
         3.8     B|86:C(ASP)         
         3.8     A|131:C(ASN)        
         3.8     A|154:CB(THR)       
         3.8     A|114:CA(LEU)       
         3.7     B|289:CA(LEU)       
         3.7     B|215:C(LEU)        
         3.7     A|154:CA(THR)       
         3.7     B|178:CB(GLU)       
         3.7     B|219:CB(THR)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
