 
 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      2614.77       0.554
     ANGL bond angles (degs)        6406       2.000        1.25       0.780      7795.62       1.217
     TORS split-harmonic tors       1049       0.000       23.30       1.489         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.30                  3181.60       3.033
     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      2114.37       3.175
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6749.29       1.431
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             31236.59
     CHIRAL (gelly semiharmon)       584       5.000                                 8.91
     SIM similarity restraint for NCS and/or TARGET                               9881.27
     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   135.19 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.248  (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      -3.637    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.187     121.700     -13.487       2.500      -5.395    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.108     121.700     -11.408       2.500      -4.563    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.955     111.000      12.045       2.700       4.461    B|222:N=CA=C (PHE)
      99.343     111.000      11.657       2.700       4.318    B|218:N=CA=C (GLU)
      99.421     111.000      11.579       2.700       4.288    A|86:N=CA=C (ASP)
     136.719     127.000      -9.719       2.400      -4.049    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.468     111.600     -10.868       2.700      -4.025    B|185:CB=CA=C (THR)
     100.435     111.000      10.565       2.700       3.913    A|186:N=CA=C (HIS)
     121.317     111.000     -10.317       2.700      -3.821    B|86:N=CA=C (ASP)
     131.159     121.700      -9.459       2.500      -3.784    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.101     121.700      -9.401       2.500      -3.761    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.409     117.100     -10.309       2.800      -3.682    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.862     121.700      -9.162       2.500      -3.665    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.848     121.700      -9.148       2.500      -3.659    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.682     115.300      -8.382       2.300      -3.645    B|215:CA=CB=CG (LEU)
     130.749     121.700      -9.049       2.500      -3.620    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.240     111.000       9.760       2.700       3.615    B|155:N=CA=C (TRP)
     121.331     110.500     -10.831       3.000      -3.610    B|104:CD1=CG=CD2 (LEU)
     130.437     121.700      -8.737       2.500      -3.495    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     114.647     121.100       6.453       1.900       3.396    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.166     111.000      -9.166       2.700      -3.395    A|239:N=CA=C (ASN)
     120.146     111.000      -9.146       2.700      -3.387    B|239:N=CA=C (ASN)
     101.862     111.000       9.138       2.700       3.384    A|93:N=CA=C (LEU)
     118.627     111.700      -6.927       2.100      -3.299    A|87:CB=CA=C (PRO)
     120.590     112.100      -8.490       2.600      -3.265    A|87:N=CA=C (PRO)
     116.391     110.300      -6.091       1.900      -3.206    A|154:N=CA=CB (THR)
     120.422     113.400      -7.022       2.200      -3.192    B|178:CA=CB=CG (GLU)
     119.603     111.000      -8.603       2.700      -3.186    B|122:N=CA=C (LYS)
     102.435     111.000       8.565       2.700       3.172    B|223:N=CA=C (MET)
     119.562     111.000      -8.562       2.700      -3.171    A|147:N=CA=C (LYS)
     113.633     120.600       6.967       2.200       3.167    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.170     110.600      -5.570       1.800      -3.094    A|9:N=CA=CB (ARG)
     119.337     111.000      -8.337       2.700      -3.088    B|292:N=CA=C (ARG)
     120.150     113.400      -6.750       2.200      -3.068    B|85:CA=CB=CG (ASN)
     129.295     121.700      -7.595       2.500      -3.038    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.062     110.600      -5.462       1.800      -3.035    B|156:N=CA=CB (ASP)
     119.168     111.000      -8.168       2.700      -3.025    B|147:N=CA=C (LYS)
     129.255     121.700      -7.555       2.500      -3.022    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     125.552     117.100      -8.452       2.800      -3.019    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.877     111.000       8.123       2.700       3.008    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.589      90.000      87.411      20.000       4.371    B|81:CA=CB=CG=CD1 (PHE)
       8.270      90.000      81.730      20.000       4.086    A|81:CA=CB=CG=CD1 (PHE)
       8.348      90.000      81.652      20.000       4.083    B|53:CA=CB=CG=CD1 (TRP)
       9.374      90.000      80.626      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.130    -180.000     -59.870      15.000      -3.991    B|60:N=CA=CB=CG (MET)
    -119.631     -60.000      59.631      15.000       3.975    A|220:N=CA=CB=CG (MET)
    -119.487     -60.000      59.487      15.000       3.966    B|58:N=CA=CB=CG (LEU)
    -119.358     -60.000      59.358      15.000       3.957    A|60:N=CA=CB=CG (MET)
     118.777      60.000     -58.777      15.000      -3.918    B|289:CA=CB=CG=CD2 (LEU)
     118.723      60.000     -58.723      15.000      -3.915    A|289:CA=CB=CG=CD2 (LEU)
     121.493     180.000      58.507      15.000       3.900    B|220:CA=CB=CG=SD (MET)
      12.422      90.000      77.578      20.000       3.879    A|139:CA=CB=CG=CD1 (TYR)
     121.943     180.000      58.057      15.000       3.870    A|22:CB=CG=CD=CE (LYS)
    -118.029     -60.000      58.029      15.000       3.869    A|93:CA=CB=CG=CD2 (LEU)
    -122.163    -180.000     -57.837      15.000      -3.856    B|31:N=CA=CB=CG (LEU)
      12.978      90.000      77.022      20.000       3.851    B|139:CA=CB=CG=CD1 (TYR)
    -117.588     -60.000      57.588      15.000       3.839    B|208:N=CA=CB=CG (LEU)
     122.565     180.000      57.435      15.000       3.829    A|94:CA=CB=CG=CD (GLU)
     116.471      60.000     -56.471      15.000      -3.765    A|122:CA=CB=CG=CD (LYS)
    -123.639    -180.000     -56.361      15.000      -3.757    B|20:N=CA=CB=CG (LEU)
    -124.002    -180.000     -55.998      15.000      -3.733    B|287:N=CA=CB=SG (CYS)
    -125.159    -180.000     -54.841      15.000      -3.656    A|31:N=CA=CB=CG (LEU)
    -125.233    -180.000     -54.767      15.000      -3.651    A|287:N=CA=CB=SG (CYS)
    -125.307    -180.000     -54.693      15.000      -3.646    A|58:N=CA=CB=CG (LEU)
     125.513     180.000      54.487      15.000       3.632    B|104:CA=CB=CG=CD2 (LEU)
    -125.795    -180.000     -54.205      15.000      -3.614    B|242:N=CA=CB=CG2 (THR)
       6.544      60.000      53.456      15.000       3.564    B|247:N=CA=CB=CG (LEU)
    -126.882    -180.000     -53.118      15.000      -3.541    A|122:N=CA=CB=CG (LYS)
    -127.987    -180.000     -52.013      15.000      -3.468    A|275:CA=CB=CG=CD (ARG)
       8.002      60.000      51.998      15.000       3.467    B|215:N=CA=CB=CG (LEU)
     128.006     180.000      51.994      15.000       3.466    A|16:CG=CD=CE=NZ (LYS)
    -128.087    -180.000     -51.913      15.000      -3.461    B|275:CA=CB=CG=CD (ARG)
     128.870     180.000      51.130      15.000       3.409    A|111:CA=CB=CG=CD2 (LEU)
    -110.753     -60.000      50.753      15.000       3.384    A|206:CB=CG=CD=CE (LYS)
     129.308     180.000      50.692      15.000       3.379    B|111:CA=CB=CG=CD2 (LEU)
    -129.491    -180.000     -50.509      15.000      -3.367    A|106:CA=CB=CG=CD (LYS)
     110.479      60.000     -50.479      15.000      -3.365    A|201:CG=CD=CE=NZ (LYS)
     129.671     180.000      50.329      15.000       3.355    A|204:CA=CB=CG1=CD1 (ILE)
    -110.141     -60.000      50.141      15.000       3.343    B|206:CB=CG=CD=CE (LYS)
    -129.933    -180.000     -50.067      15.000      -3.338    B|9:N=CA=CB=CG (ARG)
    -130.083    -180.000     -49.917      15.000      -3.328    B|22:CG=CD=CE=NZ (LYS)
     130.199     180.000      49.801      15.000       3.320    B|223:CB=CG=SD=CE (MET)
    -130.773    -180.000     -49.227      15.000      -3.282    A|289:N=CA=CB=CG (LEU)
     109.125      60.000     -49.125      15.000      -3.275    B|154:N=CA=CB=CG2 (THR)
    -130.911    -180.000     -49.089      15.000      -3.273    B|289:N=CA=CB=CG (LEU)
     108.925      60.000     -48.925      15.000      -3.262    B|201:CG=CD=CE=NZ (LYS)
    -131.806    -180.000     -48.194      15.000      -3.213    A|186:N=CA=CB=CG (HIS)
    -131.894    -180.000     -48.106      15.000      -3.207    A|12:N=CA=CB=CG (LEU)
    -132.507    -180.000     -47.493      15.000      -3.166    B|260:N=CA=CB=CG (MET)
      13.150      60.000      46.850      15.000       3.123    A|247:N=CA=CB=CG (LEU)
    -133.719    -180.000     -46.281      15.000      -3.085    B|94:N=CA=CB=CG (GLU)
    -105.920     -60.000      45.920      15.000       3.061    A|209:N=CA=CB=CG (GLU)
    -134.424    -180.000     -45.576      15.000      -3.038    A|7:N=CA=CB=CG2 (THR)
    -105.254     -60.000      45.254      15.000       3.017    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       3.814    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
       2.466       3.270       0.804       0.200       4.020    A|185:C(THR)=A|186:O(HIS)
       3.108       3.870       0.762       0.200       3.808    B|215:CB(LEU)=B|216:CA(PRO)
       2.457       3.190       0.733       0.200       3.667    A|186:O(HIS)=A|187:CD(PRO)
       2.871       3.590       0.719       0.200       3.595    A|111:CA=CD1 (LEU)
       2.880       3.590       0.710       0.200       3.552    B|111:CA=CD1 (LEU)
       2.570       3.270       0.700       0.200       3.501    A|86:O(ASP)=A|87:C(PRO)
       2.742       3.440       0.698       0.200       3.492    B|222:O(PHE)=B|223:CB(MET)
       2.754       3.440       0.686       0.200       3.430    A|93:O(LEU)=A|94:CB(GLU)
       2.862       3.520       0.658       0.200       3.288    B|184:CG=NH1 (ARG)
       2.814       3.470       0.656       0.200       3.279    B|218:O(GLU)=B|219:CB(THR)
       2.894       3.540       0.646       0.200       3.231    B|122:CB=CE (LYS)
       2.944       3.590       0.646       0.200       3.230    B|31:CA=CD2 (LEU)
       2.946       3.590       0.644       0.200       3.219    A|289:CA=CD1 (LEU)
       2.951       3.590       0.639       0.200       3.194    B|289:CA=CD1 (LEU)
       3.244       3.880       0.636       0.200       3.180    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.972       3.590       0.618       0.200       3.090    A|58:CA=CD1 (LEU)
       2.975       3.590       0.615       0.200       3.075    B|104:CA=CD1 (LEU)
       2.955       3.570       0.615       0.200       3.073    A|86:CA(ASP)=A|87:CD(PRO)
       3.080       3.690       0.610       0.200       3.050    A|87:C(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.438       3.040       0.602       0.200       3.009    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)
             5.06                A|7:C (THR)          
             4.79                A|7:O (THR)          
             4.70                A|156:N (ASP)        
             4.67                A|21:O (ILE)         
             4.62                B|156:N (ASP)        
             3.33                A|21:CG2 (ILE)       
             3.06                A|21:CA (ILE)        
             3.02                A|28:CG (LEU)        
             3.00                B|28:CG (LEU)        
             3.00                A|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)        
            96.25                B|35:CG (GLN)        
            96.25                A|35:CG (GLN)        
            93.97                A|28:CD1 (LEU)       
            93.97                B|28:CD1 (LEU)       
            93.95                B|154:CG2 (THR)      
            93.95                A|154:CG2 (THR)      
            93.10                A|31:CD2 (LEU)       
            93.10                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)      
            87.87                A|177:OE1 (GLN)      
            87.87                B|177:OE1 (GLN)      
            86.70                A|260:CE (MET)       
            86.70                B|260:CE (MET)       
            86.13                B|22:CG (LYS)        
            86.13                A|22:CG (LYS)        
            85.85                B|177:NE2 (GLN)      
            85.85                A|177:NE2 (GLN)      
            85.70                A|104:CD2 (LEU)      
            85.70                B|104:CD2 (LEU)      
            85.32                B|230:CE (LYS)       
            85.32                A|230:CE (LYS)       
            84.86                B|154:OG1 (THR)      
            84.86                A|154:OG1 (THR)      
            83.26                A|26:OE2 (GLU)       
            83.26                B|26:OE2 (GLU)       
            82.58                A|28:CD2 (LEU)       
            82.58                B|28:CD2 (LEU)       
            82.43                B|234:CG (LYS)       
            82.43                A|234:CG (LYS)       
            82.16                A|31:CD1 (LEU)       
            82.16                B|31:CD1 (LEU)       
            82.14                A|230:CD (LYS)       
            82.14                B|230:CD (LYS)       
            81.32                B|234:CD (LYS)       
            81.32                A|234:CD (LYS)       
            80.80                B|116:NE2 (GLN)      
            80.80                A|116:NE2 (GLN)      
            79.65                A|26:OE1 (GLU)       
            79.65                B|26:OE1 (GLU)       
            79.39                B|35:OE1 (GLN)       
            79.39                A|35:OE1 (GLN)       
            79.00                A|116:OE1 (GLN)      
            79.00                B|116:OE1 (GLN)      
            78.30                A|9:CG (ARG)         
            78.30                B|9:CG (ARG)         
            76.49                A|9:CD (ARG)         
            76.49                B|9:CD (ARG)         
            74.84                B|120:OD2 (ASP)      
            74.84                A|120:OD2 (ASP)      
            74.61                B|230:NZ (LYS)       
            74.61                A|230:NZ (LYS)       
            73.80                B|35:NE2 (GLN)       
            73.80                A|35:NE2 (GLN)       
            72.12                A|120:OD1 (ASP)      
            72.12                B|120:OD1 (ASP)      
            71.42                B|230:CG (LYS)       
            71.42                A|230:CG (LYS)       
            68.94                B|23:CE1 (TYR)       
            68.94                A|23:CE1 (TYR)       
            66.19                A|234:CE (LYS)       
            66.19                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.478
        11.5     A|186:O(HIS)        
         9.4     A|186:C(HIS)        
         8.1     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.7     A|187:N(PRO)        
         7.6     A|87:C(PRO)         
         7.5     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     A|109:CA(LEU)       
         6.4     A|87:CA(PRO)        
         6.4     B|10:C(PRO)         
         6.2     A|185:C(THR)        
         6.2     A|86:O(ASP)         
         6.1     A|217:O(GLU)        
         6.1     B|222:O(PHE)        
         5.9     A|10:CA(PRO)        
         5.9     A|85:C(ASN)         
         5.9     A|247:CD2(LEU)      
         5.7     B|215:CA(LEU)       
         5.6     B|186:CA(HIS)       
         5.5     B|10:CA(PRO)        
         5.5     A|215:CD2(LEU)      
         5.4     A|187:C(PRO)        
         5.3     B|187:CA(PRO)       
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     A|11:CA(PRO)        
         5.2     A|185:O(THR)        
         5.0     B|109:CA(LEU)       
         5.0     A|86:OD1(ASP)       
         5.0     B|86:CA(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)        
         4.7     B|104:CD1(LEU)      
         4.7     A|87:CB(PRO)        
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.6     A|94:CB(GLU)        
         4.5     B|86:N(ASP)         
         4.5     B|89:CA(GLU)        
         4.5     B|46:CA(TYR)        
         4.5     B|216:CA(PRO)       
         4.5     A|93:C(LEU)         
         4.4     A|46:CA(TYR)        
         4.4     A|207:CG2(ILE)      
         4.4     A|84:C(VAL)         
         4.3     B|122:CB(LYS)       
         4.3     A|89:CB(GLU)        
         4.3     B|222:C(PHE)        
         4.3     B|184:CG(ARG)       
         4.3     B|85:CA(ASN)        
         4.3     B|223:CB(MET)       
         4.2     B|104:CA(LEU)       
         4.2     B|11:CA(PRO)        
         4.2     A|11:N(PRO)         
         4.2     B|186:C(HIS)        
         4.1     B|9:CA(ARG)         
         4.1     B|155:CA(TRP)       
         4.1     B|20:CA(LEU)        
         4.1     B|122:N(LYS)        
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.0     B|218:N(GLU)        
         4.0     B|87:CA(PRO)        
         4.0     A|101:CA(PRO)       
         4.0     B|9:O(ARG)          
         4.0     A|152:O(PRO)        
         4.0     B|90:CD(PRO)        
         4.0     A|9:O(ARG)          
         4.0     B|90:C(PRO)         
         4.0     A|86:C(ASP)         
         4.0     B|187:N(PRO)        
         4.0     B|84:C(VAL)         
         3.9     B|46:O(TYR)         
         3.9     B|152:O(PRO)        
         3.9     A|89:O(GLU)         
         3.9     A|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.9     B|11:C(PRO)         
         3.9     B|219:CB(THR)       
         3.8     B|178:CB(GLU)       
         3.8     A|114:CA(LEU)       
         3.8     B|90:CA(PRO)        
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.8     A|289:CA(LEU)       
         3.7     A|131:CA(ASN)       
         3.7     A|216:CD(PRO)       
         3.7     B|185:C(THR)        
         3.7     B|122:CA(LYS)       
         3.7     B|289: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)
