 
 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       0.525      2604.72       0.552
     ANGL bond angles (degs)        6406       2.000        1.24       0.778      7746.20       1.209
     TORS split-harmonic tors       1049       0.000       23.30       1.489         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.30                  3180.38       3.032
     TRIG.onal planes (angs)         110       2.000      0.0087       0.433        41.16       0.374
     PLAN general plane (angs)       666       5.000      0.0159       0.796      2112.23       3.172
     BCORrelations (angs*2)         4718      20.000       1.566       0.267      6733.41       1.427
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5087       4.000                             31214.40
     CHIRAL (gelly semiharmon)       584       5.000                                 8.61
     SIM similarity restraint for NCS and/or TARGET                               9853.60
     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   135.22 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.244  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.649       1.506      -0.143       0.039      -3.662    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.219     121.700     -13.519       2.500      -5.408    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.046     121.700     -11.346       2.500      -4.539    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.963     111.000      12.037       2.700       4.458    B|222:N=CA=C (PHE)
      99.335     111.000      11.665       2.700       4.320    A|86:N=CA=C (ASP)
      99.376     111.000      11.624       2.700       4.305    B|218:N=CA=C (GLU)
     136.805     127.000      -9.805       2.400      -4.085    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.353     111.600     -10.753       2.700      -3.983    B|185:CB=CA=C (THR)
     100.463     111.000      10.537       2.700       3.902    A|186:N=CA=C (HIS)
     131.131     121.700      -9.431       2.500      -3.772    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.100     121.700      -9.400       2.500      -3.760    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.891     121.700      -9.191       2.500      -3.676    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.805     121.700      -9.105       2.500      -3.642    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     120.797     111.000      -9.797       2.700      -3.628    B|86:N=CA=C (ASP)
     130.755     121.700      -9.055       2.500      -3.622    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.343     110.500     -10.843       3.000      -3.614    B|104:CD1=CG=CD2 (LEU)
     101.271     111.000       9.729       2.700       3.603    B|155:N=CA=C (TRP)
     127.181     117.100     -10.081       2.800      -3.600    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.422     115.300      -8.122       2.300      -3.531    B|215:CA=CB=CG (LEU)
     130.394     121.700      -8.694       2.500      -3.478    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.159     111.000      -9.159       2.700      -3.392    A|239:N=CA=C (ASN)
     120.157     111.000      -9.157       2.700      -3.391    B|239:N=CA=C (ASN)
     101.880     111.000       9.120       2.700       3.378    A|93:N=CA=C (LEU)
     114.775     121.100       6.325       1.900       3.329    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.713     112.100      -8.613       2.600      -3.313    A|87:N=CA=C (PRO)
     119.669     111.000      -8.669       2.700      -3.211    A|147:N=CA=C (LYS)
     119.639     111.000      -8.639       2.700      -3.200    B|122:N=CA=C (LYS)
     116.378     110.300      -6.078       1.900      -3.199    A|154:N=CA=CB (THR)
     118.386     111.700      -6.686       2.100      -3.184    A|87:CB=CA=C (PRO)
     113.620     120.600       6.980       2.200       3.173    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.365     113.400      -6.965       2.200      -3.166    B|178:CA=CB=CG (GLU)
     102.497     111.000       8.503       2.700       3.149    B|223:N=CA=C (MET)
     119.328     111.000      -8.328       2.700      -3.084    B|292:N=CA=C (ARG)
     116.133     110.600      -5.533       1.800      -3.074    A|9:N=CA=CB (ARG)
     129.288     121.700      -7.588       2.500      -3.035    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.193     111.000      -8.193       2.700      -3.035    B|147:N=CA=C (LYS)
     116.036     110.600      -5.436       1.800      -3.020    B|156:N=CA=CB (ASP)
     129.247     121.700      -7.547       2.500      -3.019    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.873     111.000       8.127       2.700       3.010    B|46:N=CA=C (TYR)
     116.415     110.400      -6.015       2.000      -3.007    B|89:CB=CA=C (GLU)
     104.396     110.400       6.004       2.000       3.002    B|178:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.612      90.000      87.388      20.000       4.369    B|81:CA=CB=CG=CD1 (PHE)
       8.257      90.000      81.743      20.000       4.087    A|81:CA=CB=CG=CD1 (PHE)
       8.354      90.000      81.646      20.000       4.082    B|53:CA=CB=CG=CD1 (TRP)
       9.383      90.000      80.617      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.068    -180.000     -59.932      15.000      -3.995    B|60:N=CA=CB=CG (MET)
    -119.516     -60.000      59.516      15.000       3.968    A|220:N=CA=CB=CG (MET)
    -119.349     -60.000      59.349      15.000       3.957    A|60:N=CA=CB=CG (MET)
    -119.255     -60.000      59.255      15.000       3.950    B|58:N=CA=CB=CG (LEU)
     118.937      60.000     -58.937      15.000      -3.929    B|289:CA=CB=CG=CD2 (LEU)
     118.835      60.000     -58.835      15.000      -3.922    A|289:CA=CB=CG=CD2 (LEU)
     121.293     180.000      58.707      15.000       3.914    A|22:CB=CG=CD=CE (LYS)
     121.602     180.000      58.398      15.000       3.893    B|220:CA=CB=CG=SD (MET)
    -118.280     -60.000      58.280      15.000       3.885    A|93:CA=CB=CG=CD2 (LEU)
      12.398      90.000      77.602      20.000       3.880    A|139:CA=CB=CG=CD1 (TYR)
      12.978      90.000      77.022      20.000       3.851    B|139:CA=CB=CG=CD1 (TYR)
    -122.266    -180.000     -57.734      15.000      -3.849    B|31:N=CA=CB=CG (LEU)
     122.307     180.000      57.693      15.000       3.846    A|94:CA=CB=CG=CD (GLU)
    -117.578     -60.000      57.578      15.000       3.839    B|208:N=CA=CB=CG (LEU)
    -123.671    -180.000     -56.329      15.000      -3.755    B|20:N=CA=CB=CG (LEU)
     116.242      60.000     -56.242      15.000      -3.749    A|122:CA=CB=CG=CD (LYS)
    -124.031    -180.000     -55.969      15.000      -3.731    B|287:N=CA=CB=SG (CYS)
    -125.048    -180.000     -54.952      15.000      -3.663    A|58:N=CA=CB=CG (LEU)
    -125.195    -180.000     -54.805      15.000      -3.654    A|31:N=CA=CB=CG (LEU)
    -125.254    -180.000     -54.746      15.000      -3.650    A|287:N=CA=CB=SG (CYS)
     125.653     180.000      54.347      15.000       3.623    B|104:CA=CB=CG=CD2 (LEU)
    -125.772    -180.000     -54.228      15.000      -3.615    B|242:N=CA=CB=CG2 (THR)
       6.465      60.000      53.535      15.000       3.569    B|247:N=CA=CB=CG (LEU)
    -126.667    -180.000     -53.333      15.000      -3.556    A|122:N=CA=CB=CG (LYS)
       7.724      60.000      52.276      15.000       3.485    B|215:N=CA=CB=CG (LEU)
    -127.922    -180.000     -52.078      15.000      -3.472    A|275:CA=CB=CG=CD (ARG)
    -128.016    -180.000     -51.984      15.000      -3.466    B|275:CA=CB=CG=CD (ARG)
     128.022     180.000      51.978      15.000       3.465    A|16:CG=CD=CE=NZ (LYS)
     128.835     180.000      51.165      15.000       3.411    A|111:CA=CB=CG=CD2 (LEU)
     129.260     180.000      50.740      15.000       3.383    B|111:CA=CB=CG=CD2 (LEU)
     110.698      60.000     -50.698      15.000      -3.380    A|201:CG=CD=CE=NZ (LYS)
    -110.648     -60.000      50.648      15.000       3.377    A|206:CB=CG=CD=CE (LYS)
    -129.630    -180.000     -50.370      15.000      -3.358    A|106:CA=CB=CG=CD (LYS)
    -110.233     -60.000      50.233      15.000       3.349    B|206:CB=CG=CD=CE (LYS)
    -129.814    -180.000     -50.186      15.000      -3.346    B|9:N=CA=CB=CG (ARG)
     130.009     180.000      49.991      15.000       3.333    B|223:CB=CG=SD=CE (MET)
     130.091     180.000      49.909      15.000       3.327    A|204:CA=CB=CG1=CD1 (ILE)
    -130.350    -180.000     -49.650      15.000      -3.310    B|22:CG=CD=CE=NZ (LYS)
    -130.866    -180.000     -49.134      15.000      -3.276    A|289:N=CA=CB=CG (LEU)
     109.123      60.000     -49.123      15.000      -3.275    B|201:CG=CD=CE=NZ (LYS)
    -130.997    -180.000     -49.003      15.000      -3.267    B|289:N=CA=CB=CG (LEU)
     108.935      60.000     -48.935      15.000      -3.262    B|154:N=CA=CB=CG2 (THR)
    -131.861    -180.000     -48.139      15.000      -3.209    A|186:N=CA=CB=CG (HIS)
    -131.886    -180.000     -48.114      15.000      -3.208    A|12:N=CA=CB=CG (LEU)
    -132.518    -180.000     -47.482      15.000      -3.165    B|260:N=CA=CB=CG (MET)
    -133.441    -180.000     -46.559      15.000      -3.104    B|94:N=CA=CB=CG (GLU)
      13.859      60.000      46.141      15.000       3.076    A|247:N=CA=CB=CG (LEU)
    -105.965     -60.000      45.965      15.000       3.064    A|209:N=CA=CB=CG (GLU)
    -134.491    -180.000     -45.509      15.000      -3.034    A|7:N=CA=CB=CG2 (THR)
    -105.299     -60.000      45.299      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       3.813    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       3.999    A|185:C(THR)=A|186:O(HIS)
       3.107       3.870       0.763       0.200       3.817    B|215:CB(LEU)=B|216:CA(PRO)
       2.460       3.190       0.730       0.200       3.652    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)
       2.572       3.270       0.698       0.200       3.491    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       3.426    A|93:O(LEU)=A|94:CB(GLU)
       2.816       3.470       0.654       0.200       3.271    B|218:O(GLU)=B|219:CB(THR)
       2.870       3.520       0.650       0.200       3.250    B|184:CG=NH1 (ARG)
       2.944       3.590       0.646       0.200       3.229    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       3.196    B|289:CA=CD1 (LEU)
       3.247       3.880       0.633       0.200       3.166    A|58:CD1(LEU)=A|207:CG2(ILE)
       3.067       3.690       0.623       0.200       3.117    A|87:C(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.969       3.590       0.621       0.200       3.107    A|58:CA=CD1 (LEU)
       2.955       3.570       0.615       0.200       3.077    A|86:CA(ASP)=A|87:CD(PRO)
       2.975       3.590       0.615       0.200       3.073    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)
             5.10                A|7:C (THR)          
             4.82                A|7:O (THR)          
             4.71                A|156:N (ASP)        
             4.68                A|21:O (ILE)         
             4.63                B|156:N (ASP)        
             3.36                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)        
            96.25                B|35:CG (GLN)        
            96.25                A|35:CG (GLN)        
            93.95                A|154:CG2 (THR)      
            93.95                B|154:CG2 (THR)      
            93.69                B|28:CD1 (LEU)       
            93.69                A|28:CD1 (LEU)       
            93.13                A|31:CD2 (LEU)       
            93.13                B|31:CD2 (LEU)       
            89.90                A|260:CG (MET)       
            89.90                B|260:CG (MET)       
            88.82                A|104:CD1 (LEU)      
            88.82                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)      
            85.34                B|230:CE (LYS)       
            85.34                A|230:CE (LYS)       
            84.96                B|154:OG1 (THR)      
            84.96                A|154:OG1 (THR)      
            83.28                A|26:OE2 (GLU)       
            83.28                B|26:OE2 (GLU)       
            82.51                A|28:CD2 (LEU)       
            82.51                B|28:CD2 (LEU)       
            82.27                A|31:CD1 (LEU)       
            82.27                B|31:CD1 (LEU)       
            82.21                B|234:CG (LYS)       
            82.21                A|234:CG (LYS)       
            82.13                A|230:CD (LYS)       
            82.13                B|230:CD (LYS)       
            80.98                B|234:CD (LYS)       
            80.98                A|234:CD (LYS)       
            80.85                A|116:NE2 (GLN)      
            80.85                B|116:NE2 (GLN)      
            79.66                A|26:OE1 (GLU)       
            79.66                B|26:OE1 (GLU)       
            79.26                A|35:OE1 (GLN)       
            79.26                B|35:OE1 (GLN)       
            78.83                A|116:OE1 (GLN)      
            78.83                B|116:OE1 (GLN)      
            78.29                A|9:CG (ARG)         
            78.29                B|9:CG (ARG)         
            76.47                A|9:CD (ARG)         
            76.47                B|9:CD (ARG)         
            74.73                A|120:OD2 (ASP)      
            74.73                B|120:OD2 (ASP)      
            74.60                B|230:NZ (LYS)       
            74.60                A|230:NZ (LYS)       
            73.80                B|35:NE2 (GLN)       
            73.80                A|35:NE2 (GLN)       
            72.17                A|120:OD1 (ASP)      
            72.17                B|120:OD1 (ASP)      
            71.22                B|230:CG (LYS)       
            71.22                A|230:CG (LYS)       
            68.90                B|23:CE1 (TYR)       
            68.90                A|23:CE1 (TYR)       
            66.10                A|234:CE (LYS)       
            66.10                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.460
        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     B|10:C(PRO)         
         6.4     A|86:N(ASP)         
         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)        
         5.6     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)         
         5.1     A|185:O(THR)        
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|109:CA(LEU)       
         5.0     A|86:OD1(ASP)       
         4.9     A|9:CA(ARG)         
         4.9     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)       
         4.6     A|87:CB(PRO)        
         4.6     A|94:CB(GLU)        
         4.5     B|46:CA(TYR)        
         4.5     B|216:CA(PRO)       
         4.5     B|89:CA(GLU)        
         4.5     A|93:C(LEU)         
         4.4     A|46:CA(TYR)        
         4.4     A|207:CG2(ILE)      
         4.4     A|84:C(VAL)         
         4.4     B|86:N(ASP)         
         4.3     B|85:CA(ASN)        
         4.3     B|222:C(PHE)        
         4.3     B|122:CB(LYS)       
         4.3     A|89:CB(GLU)        
         4.2     B|223:CB(MET)       
         4.2     B|186:C(HIS)        
         4.2     B|104:CA(LEU)       
         4.2     B|184:CG(ARG)       
         4.2     A|11:N(PRO)         
         4.2     B|11:CA(PRO)        
         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|9:CA(ARG)         
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|114:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     B|90:CD(PRO)        
         4.0     B|218:N(GLU)        
         4.0     A|152:O(PRO)        
         4.0     A|86:C(ASP)         
         4.0     B|9:O(ARG)          
         4.0     A|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     A|89:O(GLU)         
         3.9     B|152:O(PRO)        
         3.9     B|87:CA(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|84:C(VAL)         
         3.9     B|11:C(PRO)         
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.9     B|187:N(PRO)        
         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:CA(ASN)       
         3.8     A|131:C(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)
