 
 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       0.520      2549.49       0.540
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7535.18       1.176
     TORS split-harmonic tors       1049       0.000       22.90       1.463         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.90                  3098.16       2.953
     TRIG.onal planes (angs)         110       2.000      0.0080       0.399        35.09       0.319
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2004.41       3.010
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6771.26       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5083       4.000                             30542.30
     CHIRAL (gelly semiharmon)       584       5.000                                 6.81
     SIM similarity restraint for NCS and/or TARGET                               9327.38
     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     5.3 sigs   135.03 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.227  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.030     121.700     -13.330       2.500      -5.332    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.738     111.000      11.262       2.700       4.171    A|86:N=CA=C (ASP)
     131.780     121.700     -10.080       2.500      -4.032    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.533     110.500     -12.033       3.000      -4.011    B|104:CD1=CG=CD2 (LEU)
     121.417     111.000     -10.417       2.700      -3.858    B|86:N=CA=C (ASP)
     100.752     111.000      10.248       2.700       3.796    B|222:N=CA=C (PHE)
     100.763     111.000      10.237       2.700       3.791    B|218:N=CA=C (GLU)
     130.872     121.700      -9.172       2.500      -3.669    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.723     121.700      -9.023       2.500      -3.609    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.706     121.700      -9.006       2.500      -3.603    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.678     121.700      -8.978       2.500      -3.591    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.280     121.700      -8.580       2.500      -3.432    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.823     111.000       9.177       2.700       3.399    B|155:N=CA=C (TRP)
     120.049     111.000      -9.049       2.700      -3.351    A|239:N=CA=C (ASN)
     116.660     110.300      -6.360       1.900      -3.347    A|154:N=CA=CB (THR)
     120.027     111.000      -9.027       2.700      -3.343    B|239:N=CA=C (ASN)
     117.079     110.400      -6.679       2.000      -3.339    A|86:CB=CA=C (ASP)
     122.935     115.300      -7.635       2.300      -3.319    B|215:CA=CB=CG (LEU)
     129.987     121.700      -8.287       2.500      -3.315    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.235     113.600      -5.635       1.700      -3.315    A|186:CA=CB=CG (HIS)
     119.887     111.000      -8.887       2.700      -3.292    A|147:N=CA=C (LYS)
     134.829     127.000      -7.829       2.400      -3.262    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.656     111.000      -8.656       2.700      -3.206    B|292:N=CA=C (ARG)
     116.289     110.600      -5.689       1.800      -3.160    B|156:N=CA=CB (ASP)
     120.311     112.100      -8.211       2.600      -3.158    A|87:N=CA=C (PRO)
     119.490     111.000      -8.490       2.700      -3.144    A|292:N=CA=C (ARG)
     125.902     117.100      -8.802       2.800      -3.143    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     103.962     112.100       8.138       2.600       3.130    A|90:N=CA=C (PRO)
     120.819     113.100      -7.719       2.500      -3.088    A|88:N=CA=C (GLY)
     102.732     111.000       8.268       2.700       3.062    B|223:N=CA=C (MET)
     119.202     111.000      -8.202       2.700      -3.038    B|122:N=CA=C (LYS)
     102.832     111.000       8.168       2.700       3.025    A|93:N=CA=C (LEU)
     102.837     111.000       8.163       2.700       3.023    B|46:N=CA=C (TYR)
     129.256     121.700      -7.556       2.500      -3.023    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.242     121.700      -7.542       2.500      -3.017    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.866     111.000       8.134       2.700       3.012    A|94:N=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.174      90.000      85.826      20.000       4.291    B|81:CA=CB=CG=CD1 (PHE)
       8.347      90.000      81.653      20.000       4.083    B|53:CA=CB=CG=CD1 (TRP)
       9.706      90.000      80.294      20.000       4.015    A|53:CA=CB=CG=CD1 (TRP)
       9.927      90.000      80.073      20.000       4.004    A|81:CA=CB=CG=CD1 (PHE)
    -120.039    -180.000     -59.961      15.000      -3.997    B|94:N=CA=CB=CG (GLU)
    -119.899     -60.000      59.899      15.000       3.993    B|31:N=CA=CB=CG (LEU)
    -119.846     -60.000      59.846      15.000       3.990    B|60:N=CA=CB=CG (MET)
    -119.654     -60.000      59.654      15.000       3.977    A|60:N=CA=CB=CG (MET)
     118.485      60.000     -58.485      15.000      -3.899    A|58:CA=CB=CG=CD2 (LEU)
      12.061      90.000      77.939      20.000       3.897    A|139:CA=CB=CG=CD1 (TYR)
      12.727      90.000      77.273      20.000       3.864    B|139:CA=CB=CG=CD1 (TYR)
    -116.899     -60.000      56.899      15.000       3.793    A|122:N=CA=CB=CG (LYS)
     116.764      60.000     -56.764      15.000      -3.784    A|22:CB=CG=CD=CE (LYS)
    -123.363    -180.000     -56.637      15.000      -3.776    B|242:N=CA=CB=CG2 (THR)
       3.412      60.000      56.588      15.000       3.773    B|215:N=CA=CB=CG (LEU)
    -115.579     -60.000      55.579      15.000       3.705    B|208:N=CA=CB=CG (LEU)
    -124.706    -180.000     -55.294      15.000      -3.686    A|31:N=CA=CB=CG (LEU)
     125.397     180.000      54.603      15.000       3.640    A|289:CA=CB=CG=CD2 (LEU)
     125.414     180.000      54.586      15.000       3.639    B|289:CA=CB=CG=CD2 (LEU)
    -125.681    -180.000     -54.319      15.000      -3.621    B|287:N=CA=CB=SG (CYS)
     125.707     180.000      54.293      15.000       3.620    B|201:CG=CD=CE=NZ (LYS)
    -125.720    -180.000     -54.280      15.000      -3.619    B|275:CA=CB=CG=CD (ARG)
    -125.798    -180.000     -54.202      15.000      -3.613    A|275:CA=CB=CG=CD (ARG)
    -114.177     -60.000      54.177      15.000       3.612    A|206:CB=CG=CD=CE (LYS)
    -113.708     -60.000      53.708      15.000       3.581    B|206:CB=CG=CD=CE (LYS)
     113.681      60.000     -53.681      15.000      -3.579    B|223:CB=CG=SD=CE (MET)
    -126.586    -180.000     -53.414      15.000      -3.561    A|287:N=CA=CB=SG (CYS)
     126.740     180.000      53.260      15.000       3.551    B|220:CA=CB=CG=SD (MET)
    -126.789    -180.000     -53.211      15.000      -3.547    B|20:N=CA=CB=CG (LEU)
     127.658     180.000      52.342      15.000       3.489    B|111:CA=CB=CG=CD2 (LEU)
     127.690     180.000      52.310      15.000       3.487    A|111:CA=CB=CG=CD2 (LEU)
     127.736     180.000      52.264      15.000       3.484    A|201:CG=CD=CE=NZ (LYS)
     128.819     180.000      51.181      15.000       3.412    A|16:CG=CD=CE=NZ (LYS)
    -110.116     -60.000      50.116      15.000       3.341    A|122:CB=CG=CD=CE (LYS)
     130.206     180.000      49.794      15.000       3.320    B|104:CA=CB=CG=CD2 (LEU)
    -109.141     -60.000      49.141      15.000       3.276    A|58:N=CA=CB=CG (LEU)
    -130.913    -180.000     -49.087      15.000      -3.272    A|12:N=CA=CB=CG (LEU)
    -131.581    -180.000     -48.419      15.000      -3.228    A|93:CA=CB=CG=CD2 (LEU)
     -11.915     -60.000     -48.085      15.000      -3.206    B|72:N=CA=CB=CG (ARG)
    -131.980    -180.000     -48.020      15.000      -3.201    B|260:N=CA=CB=CG (MET)
    -107.629     -60.000      47.629      15.000       3.175    B|58:CA=CB=CG=CD2 (LEU)
    -107.363     -60.000      47.363      15.000       3.158    B|234:N=CA=CB=CG (LYS)
    -132.782    -180.000     -47.218      15.000      -3.148    A|292:N=CA=CB=CG (ARG)
    -132.829    -180.000     -47.171      15.000      -3.145    A|7:N=CA=CB=CG2 (THR)
    -133.030    -180.000     -46.970      15.000      -3.131    A|186:N=CA=CB=CG (HIS)
    -133.070    -180.000     -46.930      15.000      -3.129    B|292:N=CA=CB=CG (ARG)
    -106.791     -60.000      46.791      15.000       3.119    A|209:N=CA=CB=CG (GLU)
    -106.217     -60.000      46.217      15.000       3.081    B|209:N=CA=CB=CG (GLU)
    -133.946    -180.000     -46.054      15.000      -3.070    A|182:CA=CB=CG=CD2 (LEU)
    -105.766     -60.000      45.766      15.000       3.051    A|220:N=CA=CB=CG (MET)
    -134.284    -180.000     -45.716      15.000      -3.048    B|182:CA=CB=CG=CD2 (LEU)
     105.631      60.000     -45.631      15.000      -3.042    A|94:CA=CB=CG=CD (GLU)
    -105.535     -60.000      45.535      15.000       3.036    B|41:CA=CB=CG=CD2 (LEU)
    -105.274     -60.000      45.274      15.000       3.018    A|41:CA=CB=CG=CD2 (LEU)
    -105.229     -60.000      45.229      15.000       3.015    B|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.066       0.020       3.314    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.070    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
       2.644       3.460       0.816       0.200       4.080    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.793    B|215:CB(LEU)=B|216:CA(PRO)
       2.879       3.590       0.711       0.200       3.555    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.520    B|111:CA=CD1 (LEU)
       2.914       3.590       0.676       0.200       3.381    B|31:CA=CD2 (LEU)
       2.770       3.440       0.670       0.200       3.352    A|93:O(LEU)=A|94:CB(GLU)
       2.774       3.440       0.666       0.200       3.328    A|217:O(GLU)=A|218:CB(GLU)
       2.930       3.590       0.660       0.200       3.300    A|289:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.281    A|86:O(ASP)=A|87:C(PRO)
       2.934       3.590       0.656       0.200       3.279    B|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.266    A|58:CA=CD1 (LEU)
       2.824       3.460       0.636       0.200       3.180    B|24:O(PHE)=B|28:CD2(LEU)
       2.856       3.470       0.614       0.200       3.069    B|218:O(GLU)=B|219:CB(THR)
       2.586       3.190       0.604       0.200       3.022    A|186:O(HIS)=A|187:CD(PRO)
       2.968       3.570       0.602       0.200       3.011    A|86:CA(ASP)=A|87:CD(PRO)
 

  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)
             5.40                A|21:O (ILE)         
             5.02                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             4.02                A|7:C (THR)          
             3.40                A|21:CG2 (ILE)       
             3.33                A|80:O (PRO)         
             3.32                B|80:O (PRO)         
             3.31                A|21:CA (ILE)        
             3.11                A|21:C (ILE)         
             3.10                A|21:CG1 (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)        
            95.27                A|35:CG (GLN)        
            95.27                B|35:CG (GLN)        
            92.71                B|154:CG2 (THR)      
            92.71                A|154:CG2 (THR)      
            91.70                B|154:OG1 (THR)      
            91.70                A|154:OG1 (THR)      
            91.10                B|31:CD2 (LEU)       
            91.10                A|31:CD2 (LEU)       
            89.43                A|260:CG (MET)       
            89.43                B|260:CG (MET)       
            89.09                B|104:CD1 (LEU)      
            89.09                A|104:CD1 (LEU)      
            88.76                A|28:CD1 (LEU)       
            88.76                B|28:CD1 (LEU)       
            88.05                A|177:OE1 (GLN)      
            88.05                B|177:OE1 (GLN)      
            87.13                B|22:CG (LYS)        
            87.13                A|22:CG (LYS)        
            86.48                B|260:CE (MET)       
            86.48                A|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.10                B|104:CD2 (LEU)      
            85.10                A|104:CD2 (LEU)      
            84.49                B|230:CE (LYS)       
            84.49                A|230:CE (LYS)       
            84.48                A|26:OE2 (GLU)       
            84.48                B|26:OE2 (GLU)       
            82.66                B|28:CD2 (LEU)       
            82.66                A|28:CD2 (LEU)       
            81.48                B|116:NE2 (GLN)      
            81.48                A|116:NE2 (GLN)      
            80.85                B|230:CD (LYS)       
            80.85                A|230:CD (LYS)       
            80.67                B|31:CD1 (LEU)       
            80.67                A|31:CD1 (LEU)       
            80.28                A|26:OE1 (GLU)       
            80.28                B|26:OE1 (GLU)       
            79.25                B|35:OE1 (GLN)       
            79.25                A|35:OE1 (GLN)       
            77.68                A|116:OE1 (GLN)      
            77.68                B|116:OE1 (GLN)      
            77.45                B|9:CG (ARG)         
            77.45                A|9:CG (ARG)         
            76.83                A|9:CD (ARG)         
            76.83                B|9:CD (ARG)         
            74.82                A|120:OD2 (ASP)      
            74.82                B|120:OD2 (ASP)      
            73.49                B|230:NZ (LYS)       
            73.49                A|230:NZ (LYS)       
            73.12                A|35:NE2 (GLN)       
            73.12                B|35:NE2 (GLN)       
            73.11                B|234:CG (LYS)       
            73.11                A|234:CG (LYS)       
            72.97                B|120:OD1 (ASP)      
            72.97                A|120:OD1 (ASP)      
            67.78                B|23:CE1 (TYR)       
            67.78                A|23:CE1 (TYR)       
            66.09                A|234:CE (LYS)       
            66.09                B|234:CE (LYS)       
            65.68                A|234:CD (LYS)       
            65.68                B|234:CD (LYS)       
            61.84                B|230:CG (LYS)       
            61.84                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.387
         7.8     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         6.9     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.4     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.2     A|186:O(HIS)        
         6.1     A|187:CA(PRO)       
         6.0     A|186:CA(HIS)       
         6.0     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.7     A|187:CD(PRO)       
         5.6     A|85:C(ASN)         
         5.5     A|87:C(PRO)         
         5.5     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.0     B|156:N(ASP)        
         4.9     A|187:N(PRO)        
         4.9     A|90:CD(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|222:O(PHE)        
         4.9     B|156:CA(ASP)       
         4.8     A|186:C(HIS)        
         4.7     A|187:C(PRO)        
         4.7     A|89:O(GLU)         
         4.7     A|84:C(VAL)         
         4.6     B|86:N(ASP)         
         4.6     A|93:C(LEU)         
         4.6     A|86:C(ASP)         
         4.6     A|215:CD2(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.4     B|216:CA(PRO)       
         4.4     A|87:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     B|104:CD1(LEU)      
         4.3     A|205:OE1(GLN)      
         4.3     A|9:CA(ARG)         
         4.3     B|104:CA(LEU)       
         4.2     A|11:N(PRO)         
         4.2     A|152:O(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     B|11:CA(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     B|89:CA(GLU)        
         4.2     B|11:C(PRO)         
         4.2     B|152:O(PRO)        
         4.1     B|87:CA(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     B|114:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     A|111:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     B|85:CA(ASN)        
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|58:CA(LEU)        
         4.0     A|217:O(GLU)        
         4.0     A|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     B|84:C(VAL)         
         4.0     A|218:CB(GLU)       
         3.9     A|90:C(PRO)         
         3.9     B|155:CA(TRP)       
         3.9     A|289:CA(LEU)       
         3.9     A|9:O(ARG)          
         3.9     B|90:C(PRO)         
         3.9     A|131:CA(ASN)       
         3.9     B|186:CB(HIS)       
         3.9     B|289:CA(LEU)       
         3.8     A|89:C(GLU)         
         3.8     B|122:CB(LYS)       
         3.8     A|154:CA(THR)       
         3.8     B|222:C(PHE)        
         3.8     A|90:N(PRO)         
         3.8     A|131:C(ASN)        
         3.7     A|114:CA(LEU)       
         3.7     B|90:CD(PRO)        
         3.7     B|292:CA(ARG)       
         3.7     A|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     A|90:CA(PRO)        
         3.7     B|218:N(GLU)        
         3.7     A|99:CA(THR)        
         3.7     B|122:CA(LYS)       
         3.7     B|292:C(ARG)        
         3.6     A|185:O(THR)        
         3.6     B|89:CB(GLU)        
         3.6     B|186:C(HIS)        
         3.6     A|292:C(ARG)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
