 
 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      2606.82       0.553
     ANGL bond angles (degs)        6406       2.000        1.25       0.778      7756.38       1.211
     TORS split-harmonic tors       1049       0.000       23.30       1.489         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.30                  3180.50       3.032
     TRIG.onal planes (angs)         110       2.000      0.0087       0.433        41.30       0.375
     PLAN general plane (angs)       666       5.000      0.0159       0.797      2113.71       3.174
     BCORrelations (angs*2)         4718      20.000       1.566       0.267      6740.15       1.429
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             31217.94
     CHIRAL (gelly semiharmon)       584       5.000                                 8.75
     SIM similarity restraint for NCS and/or TARGET                               9873.07
     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                           3.00 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   135.21 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.245  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.648       1.506      -0.142       0.039      -3.650    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.211     121.700     -13.511       2.500      -5.404    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.079     121.700     -11.379       2.500      -4.552    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.969     111.000      12.031       2.700       4.456    B|222:N=CA=C (PHE)
      99.360     111.000      11.640       2.700       4.311    B|218:N=CA=C (GLU)
      99.388     111.000      11.612       2.700       4.301    A|86:N=CA=C (ASP)
     136.790     127.000      -9.790       2.400      -4.079    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.402     111.600     -10.802       2.700      -4.001    B|185:CB=CA=C (THR)
     100.485     111.000      10.515       2.700       3.895    A|186:N=CA=C (HIS)
     131.163     121.700      -9.463       2.500      -3.785    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.097     121.700      -9.397       2.500      -3.759    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.983     111.000      -9.983       2.700      -3.697    B|86:N=CA=C (ASP)
     130.878     121.700      -9.178       2.500      -3.671    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.800     121.700      -9.100       2.500      -3.640    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.759     121.700      -9.059       2.500      -3.624    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     127.235     117.100     -10.135       2.800      -3.620    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.351     110.500     -10.851       3.000      -3.617    B|104:CD1=CG=CD2 (LEU)
     101.255     111.000       9.745       2.700       3.609    B|155:N=CA=C (TRP)
     123.517     115.300      -8.217       2.300      -3.573    B|215:CA=CB=CG (LEU)
     130.411     121.700      -8.711       2.500      -3.484    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.162     111.000      -9.162       2.700      -3.393    A|239:N=CA=C (ASN)
     120.150     111.000      -9.150       2.700      -3.389    B|239:N=CA=C (ASN)
     101.889     111.000       9.111       2.700       3.375    A|93:N=CA=C (LEU)
     114.748     121.100       6.352       1.900       3.343    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.649     112.100      -8.549       2.600      -3.288    A|87:N=CA=C (PRO)
     118.476     111.700      -6.776       2.100      -3.227    A|87:CB=CA=C (PRO)
     116.383     110.300      -6.083       1.900      -3.201    A|154:N=CA=CB (THR)
     119.614     111.000      -8.614       2.700      -3.190    B|122:N=CA=C (LYS)
     119.608     111.000      -8.608       2.700      -3.188    A|147:N=CA=C (LYS)
     120.385     113.400      -6.985       2.200      -3.175    B|178:CA=CB=CG (GLU)
     113.626     120.600       6.974       2.200       3.170    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.472     111.000       8.528       2.700       3.159    B|223:N=CA=C (MET)
     119.342     111.000      -8.342       2.700      -3.090    B|292:N=CA=C (ARG)
     116.145     110.600      -5.545       1.800      -3.081    A|9:N=CA=CB (ARG)
     129.286     121.700      -7.586       2.500      -3.034    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.185     111.000      -8.185       2.700      -3.031    B|147:N=CA=C (LYS)
     120.058     113.400      -6.658       2.200      -3.026    B|85:CA=CB=CG (ASN)
     129.264     121.700      -7.564       2.500      -3.025    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.044     110.600      -5.444       1.800      -3.025    B|156:N=CA=CB (ASP)
     102.879     111.000       8.121       2.700       3.008    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.598      90.000      87.402      20.000       4.370    B|81:CA=CB=CG=CD1 (PHE)
       8.250      90.000      81.750      20.000       4.087    A|81:CA=CB=CG=CD1 (PHE)
       8.366      90.000      81.634      20.000       4.082    B|53:CA=CB=CG=CD1 (TRP)
       9.389      90.000      80.611      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.087    -180.000     -59.913      15.000      -3.994    B|60:N=CA=CB=CG (MET)
    -119.545     -60.000      59.545      15.000       3.970    A|220:N=CA=CB=CG (MET)
    -119.346     -60.000      59.346      15.000       3.956    A|60:N=CA=CB=CG (MET)
    -119.296     -60.000      59.296      15.000       3.953    B|58:N=CA=CB=CG (LEU)
     118.914      60.000     -58.914      15.000      -3.928    B|289:CA=CB=CG=CD2 (LEU)
     118.827      60.000     -58.827      15.000      -3.922    A|289:CA=CB=CG=CD2 (LEU)
     121.325     180.000      58.675      15.000       3.912    A|22:CB=CG=CD=CE (LYS)
     121.592     180.000      58.408      15.000       3.894    B|220:CA=CB=CG=SD (MET)
    -118.242     -60.000      58.242      15.000       3.883    A|93:CA=CB=CG=CD2 (LEU)
      12.406      90.000      77.594      20.000       3.880    A|139:CA=CB=CG=CD1 (TYR)
      12.969      90.000      77.031      20.000       3.852    B|139:CA=CB=CG=CD1 (TYR)
    -122.274    -180.000     -57.726      15.000      -3.848    B|31:N=CA=CB=CG (LEU)
     122.368     180.000      57.632      15.000       3.842    A|94:CA=CB=CG=CD (GLU)
    -117.587     -60.000      57.587      15.000       3.839    B|208:N=CA=CB=CG (LEU)
    -123.670    -180.000     -56.330      15.000      -3.755    B|20:N=CA=CB=CG (LEU)
     116.284      60.000     -56.284      15.000      -3.752    A|122:CA=CB=CG=CD (LYS)
    -124.027    -180.000     -55.973      15.000      -3.732    B|287:N=CA=CB=SG (CYS)
    -125.091    -180.000     -54.909      15.000      -3.661    A|58:N=CA=CB=CG (LEU)
    -125.224    -180.000     -54.776      15.000      -3.652    A|31:N=CA=CB=CG (LEU)
    -125.251    -180.000     -54.749      15.000      -3.650    A|287:N=CA=CB=SG (CYS)
     125.634     180.000      54.366      15.000       3.624    B|104:CA=CB=CG=CD2 (LEU)
    -125.765    -180.000     -54.235      15.000      -3.616    B|242:N=CA=CB=CG2 (THR)
       5.907      60.000      54.093      15.000       3.606    B|247:N=CA=CB=CG (LEU)
    -126.689    -180.000     -53.311      15.000      -3.554    A|122:N=CA=CB=CG (LYS)
       7.868      60.000      52.132      15.000       3.475    B|215:N=CA=CB=CG (LEU)
    -127.944    -180.000     -52.056      15.000      -3.470    A|275:CA=CB=CG=CD (ARG)
     128.021     180.000      51.979      15.000       3.465    A|16:CG=CD=CE=NZ (LYS)
    -128.042    -180.000     -51.958      15.000      -3.464    B|275:CA=CB=CG=CD (ARG)
     128.840     180.000      51.160      15.000       3.411    A|111:CA=CB=CG=CD2 (LEU)
     129.265     180.000      50.735      15.000       3.382    B|111:CA=CB=CG=CD2 (LEU)
    -110.686     -60.000      50.686      15.000       3.379    A|206:CB=CG=CD=CE (LYS)
     110.666      60.000     -50.666      15.000      -3.378    A|201:CG=CD=CE=NZ (LYS)
    -129.622    -180.000     -50.378      15.000      -3.359    A|106:CA=CB=CG=CD (LYS)
     129.773     180.000      50.227      15.000       3.348    A|204:CA=CB=CG1=CD1 (ILE)
    -110.196     -60.000      50.196      15.000       3.346    B|206:CB=CG=CD=CE (LYS)
    -129.851    -180.000     -50.149      15.000      -3.343    B|9:N=CA=CB=CG (ARG)
     130.046     180.000      49.954      15.000       3.330    B|223:CB=CG=SD=CE (MET)
    -130.252    -180.000     -49.748      15.000      -3.317    B|22:CG=CD=CE=NZ (LYS)
    -130.858    -180.000     -49.142      15.000      -3.276    A|289:N=CA=CB=CG (LEU)
     109.080      60.000     -49.080      15.000      -3.272    B|201:CG=CD=CE=NZ (LYS)
    -130.985    -180.000     -49.015      15.000      -3.268    B|289:N=CA=CB=CG (LEU)
     108.968      60.000     -48.968      15.000      -3.265    B|154:N=CA=CB=CG2 (THR)
    -131.837    -180.000     -48.163      15.000      -3.211    A|186:N=CA=CB=CG (HIS)
    -131.884    -180.000     -48.116      15.000      -3.208    A|12:N=CA=CB=CG (LEU)
    -132.517    -180.000     -47.483      15.000      -3.166    B|260:N=CA=CB=CG (MET)
    -133.448    -180.000     -46.552      15.000      -3.103    B|94:N=CA=CB=CG (GLU)
    -105.954     -60.000      45.954      15.000       3.064    A|209:N=CA=CB=CG (GLU)
      14.443      60.000      45.557      15.000       3.037    A|247:N=CA=CB=CG (LEU)
    -134.456    -180.000     -45.544      15.000      -3.036    A|7:N=CA=CB=CG2 (THR)
    -105.295     -60.000      45.295      15.000       3.020    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.076       0.020       3.809    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.470       3.270       0.800       0.200       4.000    A|185:C(THR)=A|186:O(HIS)
       3.109       3.870       0.761       0.200       3.807    B|215:CB(LEU)=B|216:CA(PRO)
       2.459       3.190       0.731       0.200       3.655    A|186:O(HIS)=A|187:CD(PRO)
       2.871       3.590       0.719       0.200       3.594    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.546    B|111:CA=CD1 (LEU)
       2.571       3.270       0.699       0.200       3.495    A|86:O(ASP)=A|87:C(PRO)
       2.743       3.440       0.697       0.200       3.484    B|222:O(PHE)=B|223:CB(MET)
       2.755       3.440       0.685       0.200       3.427    A|93:O(LEU)=A|94:CB(GLU)
       2.815       3.470       0.655       0.200       3.273    B|218:O(GLU)=B|219:CB(THR)
       2.868       3.520       0.652       0.200       3.261    B|184:CG=NH1 (ARG)
       2.944       3.590       0.646       0.200       3.230    B|31:CA=CD2 (LEU)
       2.896       3.540       0.644       0.200       3.222    B|122:CB=CE (LYS)
       2.946       3.590       0.644       0.200       3.220    A|289:CA=CD1 (LEU)
       2.951       3.590       0.639       0.200       3.195    B|289:CA=CD1 (LEU)
       3.246       3.880       0.634       0.200       3.171    A|58:CD1(LEU)=A|207:CG2(ILE)
       3.063       3.690       0.627       0.200       3.134    A|87:C(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.969       3.590       0.621       0.200       3.105    A|58:CA=CD1 (LEU)
       2.955       3.570       0.615       0.200       3.076    A|86:CA(ASP)=A|87:CD(PRO)
       2.975       3.590       0.615       0.200       3.074    B|104:CA=CD1 (LEU)
       2.440       3.040       0.600       0.200       3.001    A|185:O(THR)=A|186:O(HIS)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             5.09                A|7:C (THR)          
             4.81                A|7:O (THR)          
             4.71                A|156:N (ASP)        
             4.67                A|21:O (ILE)         
             4.62                B|156:N (ASP)        
             3.35                A|21:CG2 (ILE)       
             3.11                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                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.26                B|35:CG (GLN)        
            96.26                A|35:CG (GLN)        
            93.95                A|154:CG2 (THR)      
            93.95                B|154:CG2 (THR)      
            93.73                B|28:CD1 (LEU)       
            93.73                A|28:CD1 (LEU)       
            93.14                A|31:CD2 (LEU)       
            93.14                B|31:CD2 (LEU)       
            89.90                A|260:CG (MET)       
            89.90                B|260:CG (MET)       
            88.81                A|104:CD1 (LEU)      
            88.81                B|104:CD1 (LEU)      
            87.88                A|177:OE1 (GLN)      
            87.88                B|177:OE1 (GLN)      
            86.68                A|260:CE (MET)       
            86.68                B|260:CE (MET)       
            86.17                B|22:CG (LYS)        
            86.17                A|22:CG (LYS)        
            85.86                B|177:NE2 (GLN)      
            85.86                A|177:NE2 (GLN)      
            85.68                B|104:CD2 (LEU)      
            85.68                A|104:CD2 (LEU)      
            85.33                B|230:CE (LYS)       
            85.33                A|230:CE (LYS)       
            84.94                B|154:OG1 (THR)      
            84.94                A|154:OG1 (THR)      
            83.28                A|26:OE2 (GLU)       
            83.28                B|26:OE2 (GLU)       
            82.55                A|28:CD2 (LEU)       
            82.55                B|28:CD2 (LEU)       
            82.26                B|234:CG (LYS)       
            82.26                A|234:CG (LYS)       
            82.25                A|31:CD1 (LEU)       
            82.25                B|31:CD1 (LEU)       
            82.12                B|230:CD (LYS)       
            82.12                A|230:CD (LYS)       
            81.02                B|234:CD (LYS)       
            81.02                A|234:CD (LYS)       
            80.88                A|116:NE2 (GLN)      
            80.88                B|116:NE2 (GLN)      
            79.66                A|26:OE1 (GLU)       
            79.66                B|26:OE1 (GLU)       
            79.25                A|35:OE1 (GLN)       
            79.25                B|35:OE1 (GLN)       
            78.82                A|116:OE1 (GLN)      
            78.82                B|116:OE1 (GLN)      
            78.32                A|9:CG (ARG)         
            78.32                B|9:CG (ARG)         
            76.51                A|9:CD (ARG)         
            76.51                B|9:CD (ARG)         
            74.71                A|120:OD2 (ASP)      
            74.71                B|120:OD2 (ASP)      
            74.59                A|230:NZ (LYS)       
            74.59                B|230:NZ (LYS)       
            73.80                A|35:NE2 (GLN)       
            73.80                B|35:NE2 (GLN)       
            72.17                A|120:OD1 (ASP)      
            72.17                B|120:OD1 (ASP)      
            71.30                B|230:CG (LYS)       
            71.30                A|230:CG (LYS)       
            68.91                B|23:CE1 (TYR)       
            68.91                A|23:CE1 (TYR)       
            66.13                A|234:CE (LYS)       
            66.13                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.462
        11.4     A|186:O(HIS)        
         9.3     A|186:C(HIS)        
         8.0     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.8     A|87:C(PRO)         
         7.6     A|187:N(PRO)        
         7.6     A|10:C(PRO)         
         7.4     A|186:CA(HIS)       
         7.0     B|155:C(TRP)        
         6.9     B|215:CB(LEU)       
         6.9     A|187:CA(PRO)       
         6.4     A|86:N(ASP)         
         6.4     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.4     A|87:CA(PRO)        
         6.2     A|185:C(THR)        
         6.2     A|86:O(ASP)         
         6.1     B|222:O(PHE)        
         6.0     A|217:O(GLU)        
         5.9     A|247:CD2(LEU)      
         5.9     A|85:C(ASN)         
         5.9     A|10:CA(PRO)        
         5.8     B|215:CA(LEU)       
         5.6     B|186:CA(HIS)       
         5.6     B|10:CA(PRO)        
         5.5     B|187:CA(PRO)       
         5.4     A|215:CD2(LEU)      
         5.3     A|187:C(PRO)        
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     A|185:O(THR)        
         5.1     A|11:CA(PRO)        
         5.1     B|109:CA(LEU)       
         5.0     B|86:CA(ASP)        
         5.0     A|86:OD1(ASP)       
         4.9     A|9:CA(ARG)         
         4.8     A|186:N(HIS)        
         4.8     B|156:N(ASP)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.7     A|87:CB(PRO)        
         4.6     A|94:CB(GLU)        
         4.5     B|46:CA(TYR)        
         4.5     B|89:CA(GLU)        
         4.5     B|216:CA(PRO)       
         4.5     A|93:C(LEU)         
         4.4     A|46:CA(TYR)        
         4.4     B|86:N(ASP)         
         4.4     A|207:CG2(ILE)      
         4.4     A|84:C(VAL)         
         4.3     B|222:C(PHE)        
         4.3     A|89:CB(GLU)        
         4.3     B|122:CB(LYS)       
         4.3     B|85:CA(ASN)        
         4.2     B|223:CB(MET)       
         4.2     B|104:CA(LEU)       
         4.2     B|186:C(HIS)        
         4.2     B|184:CG(ARG)       
         4.2     A|11:N(PRO)         
         4.2     B|11:CA(PRO)        
         4.1     B|122:N(LYS)        
         4.1     B|155:CA(TRP)       
         4.1     B|20:CA(LEU)        
         4.1     B|9:CA(ARG)         
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|114:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.0     B|218:N(GLU)        
         4.0     B|9:O(ARG)          
         4.0     B|90:CD(PRO)        
         4.0     A|152:O(PRO)        
         4.0     A|101:CA(PRO)       
         4.0     A|86:C(ASP)         
         4.0     A|9:O(ARG)          
         4.0     B|90:C(PRO)         
         4.0     B|87:CA(PRO)        
         3.9     A|89:O(GLU)         
         3.9     B|84:C(VAL)         
         3.9     B|152:O(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|187:N(PRO)        
         3.9     B|11:C(PRO)         
         3.9     A|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.8     B|219:CB(THR)       
         3.8     B|178:CB(GLU)       
         3.8     B|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|289:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.8     A|131:CA(ASN)       
         3.7     B|185:C(THR)        
         3.7     A|216:CD(PRO)       
         3.7     B|122:CA(LYS)       
         3.7     A|58:CA(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
