 
 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      2549.57       0.540
     ANGL bond angles (degs)        6406       2.000        1.24       0.772      7644.19       1.193
     TORS split-harmonic tors       1049       0.000       22.54       1.440         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.54                  3022.10       2.881
     TRIG.onal planes (angs)         110       2.000      0.0075       0.375        30.89       0.281
     PLAN general plane (angs)       666       5.000      0.0156       0.781      2029.04       3.047
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6793.21       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5059       4.000                             30308.64
     CHIRAL (gelly semiharmon)       584       5.000                                 6.95
     SIM similarity restraint for NCS and/or TARGET                               9079.34
     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:         2 bond angles.  Worst is     5.3 sigs   134.94 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.236  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.400       1.338      -0.062       0.019      -3.289    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.937     121.700     -13.237       2.500      -5.295    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.980     110.500     -15.480       3.000      -5.160    B|104:CD1=CG=CD2 (LEU)
      99.643     111.000      11.357       2.700       4.206    A|86:N=CA=C (ASP)
     100.636     111.000      10.364       2.700       3.838    B|218:N=CA=C (GLU)
     117.280     111.000      -6.280       1.700      -3.694    B|104:CB=CG=CD1 (LEU)
     120.960     111.000      -9.960       2.700      -3.689    B|86:N=CA=C (ASP)
     117.185     110.300      -6.885       1.900      -3.624    A|154:N=CA=CB (THR)
     130.718     121.700      -9.018       2.500      -3.607    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     119.639     113.600      -6.039       1.700      -3.552    A|186:CA=CB=CG (HIS)
     123.295     115.300      -7.995       2.300      -3.476    B|215:CA=CB=CG (LEU)
     130.335     121.700      -8.635       2.500      -3.454    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     104.425     110.600       6.175       1.800       3.431    A|186:N=CA=CB (HIS)
     130.203     121.700      -8.503       2.500      -3.401    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.180     121.700      -8.480       2.500      -3.392    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.135     121.700      -8.435       2.500      -3.374    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.080     121.700      -8.380       2.500      -3.352    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     119.926     111.000      -8.926       2.700      -3.306    B|239:N=CA=C (ASN)
     119.908     111.000      -8.908       2.700      -3.299    A|239:N=CA=C (ASN)
     102.138     111.000       8.862       2.700       3.282    B|155:N=CA=C (TRP)
     129.861     121.700      -8.161       2.500      -3.264    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     116.468     110.600      -5.868       1.800      -3.260    B|156:N=CA=CB (ASP)
     102.217     111.000       8.783       2.700       3.253    A|94:N=CA=C (GLU)
     119.773     111.000      -8.773       2.700      -3.249    B|292:N=CA=C (ARG)
     120.504     112.100      -8.404       2.600      -3.232    A|87:N=CA=C (PRO)
     129.728     121.700      -8.028       2.500      -3.211    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     129.711     121.700      -8.011       2.500      -3.204    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.376     111.000       8.624       2.700       3.194    B|223:N=CA=C (MET)
     119.601     111.000      -8.601       2.700      -3.185    A|292:N=CA=C (ARG)
     119.560     111.000      -8.560       2.700      -3.170    A|147:N=CA=C (LYS)
     129.575     121.700      -7.875       2.500      -3.150    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     103.957     112.100       8.143       2.600       3.132    A|90:N=CA=C (PRO)
     102.552     111.000       8.448       2.700       3.129    B|222:N=CA=C (PHE)
     120.860     113.100      -7.760       2.500      -3.104    A|88:N=CA=C (GLY)
     102.726     111.000       8.274       2.700       3.065    B|46:N=CA=C (TYR)
     116.485     110.400      -6.085       2.000      -3.042    A|86:CB=CA=C (ASP)
     125.565     117.100      -8.465       2.800      -3.023    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.582      90.000      85.418      20.000       4.271    B|81:CA=CB=CG=CD1 (PHE)
       8.022      90.000      81.978      20.000       4.099    B|53:CA=CB=CG=CD1 (TRP)
       9.370      90.000      80.630      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
      10.680      90.000      79.320      20.000       3.966    A|81:CA=CB=CG=CD1 (PHE)
    -120.593    -180.000     -59.407      15.000      -3.960    A|31:N=CA=CB=CG (LEU)
    -121.230    -180.000     -58.770      15.000      -3.918    A|60:N=CA=CB=CG (MET)
      11.671      90.000      78.329      20.000       3.916    A|139:CA=CB=CG=CD1 (TYR)
     118.719      60.000     -58.719      15.000      -3.915    A|22:CB=CG=CD=CE (LYS)
       1.359      60.000      58.641      15.000       3.909    B|215:N=CA=CB=CG (LEU)
    -121.619    -180.000     -58.381      15.000      -3.892    B|60:N=CA=CB=CG (MET)
    -118.311     -60.000      58.311      15.000       3.887    B|31:N=CA=CB=CG (LEU)
      12.415      90.000      77.585      20.000       3.879    B|139:CA=CB=CG=CD1 (TYR)
    -122.108    -180.000     -57.892      15.000      -3.859    B|242:N=CA=CB=CG2 (THR)
    -117.762     -60.000      57.762      15.000       3.851    A|122:CB=CG=CD=CE (LYS)
    -117.490     -60.000      57.490      15.000       3.833    A|206:CB=CG=CD=CE (LYS)
    -116.629     -60.000      56.629      15.000       3.775    B|206:CB=CG=CD=CE (LYS)
    -124.112    -180.000     -55.888      15.000      -3.726    B|234:N=CA=CB=CG (LYS)
    -124.231    -180.000     -55.769      15.000      -3.718    B|223:N=CA=CB=CG (MET)
    -124.510    -180.000     -55.490      15.000      -3.699    A|275:CA=CB=CG=CD (ARG)
    -124.550    -180.000     -55.450      15.000      -3.697    B|275:CA=CB=CG=CD (ARG)
     124.762     180.000      55.238      15.000       3.683    A|16:CG=CD=CE=NZ (LYS)
    -125.613    -180.000     -54.387      15.000      -3.626    B|287:N=CA=CB=SG (CYS)
     125.736     180.000      54.264      15.000       3.618    A|111:CA=CB=CG=CD2 (LEU)
     126.057     180.000      53.943      15.000       3.596    B|111:CA=CB=CG=CD2 (LEU)
     113.835      60.000     -53.835      15.000      -3.589    A|58:CA=CB=CG=CD2 (LEU)
    -126.239    -180.000     -53.761      15.000      -3.584    B|20:N=CA=CB=CG (LEU)
    -126.375    -180.000     -53.625      15.000      -3.575    A|287:N=CA=CB=SG (CYS)
    -112.765     -60.000      52.765      15.000       3.518    B|208:N=CA=CB=CG (LEU)
    -129.487    -180.000     -50.513      15.000      -3.368    A|292:N=CA=CB=CG (ARG)
    -129.872    -180.000     -50.128      15.000      -3.342    B|292:N=CA=CB=CG (ARG)
     130.613     180.000      49.387      15.000       3.292    B|289:CA=CB=CG=CD2 (LEU)
     130.672     180.000      49.328      15.000       3.289    A|289:CA=CB=CG=CD2 (LEU)
    -109.031     -60.000      49.031      15.000       3.269    B|94:N=CA=CB=CG (GLU)
    -108.964     -60.000      48.964      15.000       3.264    B|41:CA=CB=CG=CD2 (LEU)
     -11.211     -60.000     -48.789      15.000      -3.253    B|72:N=CA=CB=CG (ARG)
    -131.365    -180.000     -48.635      15.000      -3.242    A|12:N=CA=CB=CG (LEU)
    -108.373     -60.000      48.373      15.000       3.225    A|41:CA=CB=CG=CD2 (LEU)
    -108.211     -60.000      48.211      15.000       3.214    A|122:N=CA=CB=CG (LYS)
     131.920     180.000      48.080      15.000       3.205    B|220:CA=CB=CG=SD (MET)
    -131.949    -180.000     -48.051      15.000      -3.203    B|260:N=CA=CB=CG (MET)
    -107.410     -60.000      47.410      15.000       3.161    A|209:N=CA=CB=CG (GLU)
    -132.849    -180.000     -47.151      15.000      -3.143    A|7:N=CA=CB=CG2 (THR)
    -132.900    -180.000     -47.100      15.000      -3.140    A|242:N=CA=CB=CG2 (THR)
     133.019     180.000      46.981      15.000       3.132    B|104:CA=CB=CG=CD2 (LEU)
    -133.543    -180.000     -46.457      15.000      -3.097    A|182:CA=CB=CG=CD2 (LEU)
    -133.876    -180.000     -46.124      15.000      -3.075    B|182:CA=CB=CG=CD2 (LEU)
    -106.090     -60.000      46.090      15.000       3.073    B|209:N=CA=CB=CG (GLU)
    -134.017    -180.000     -45.983      15.000      -3.066    B|117:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.080       0.020       4.012    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
       3.121       3.870       0.749       0.200       3.743    B|215:CB(LEU)=B|216:CA(PRO)
       2.900       3.590       0.690       0.200       3.450    A|111:CA=CD1 (LEU)
       2.907       3.590       0.683       0.200       3.415    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.298    A|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.277    B|289:CA=CD1 (LEU)
       2.940       3.590       0.650       0.200       3.251    B|31:CA=CD2 (LEU)
       2.620       3.270       0.650       0.200       3.248    A|86:O(ASP)=A|87:C(PRO)
       2.944       3.590       0.646       0.200       3.229    A|58:CA=CD1 (LEU)
       2.805       3.440       0.635       0.200       3.177    A|93:O(LEU)=A|94:CB(GLU)
       3.253       3.870       0.617       0.200       3.085    B|186:CB(HIS)=B|187:CA(PRO)
       2.958       3.570       0.612       0.200       3.062    B|18:CA(VAL)=B|19:CD(PRO)
       2.958       3.570       0.612       0.200       3.058    A|86:CA(ASP)=A|87:CD(PRO)
       2.859       3.460       0.601       0.200       3.003    B|24:O(PHE)=B|28:CD2(LEU)
 

  Have      0 atom centres with inverted chirality and 
           11 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)
             5.33                A|21:O (ILE)         
             5.18                A|7:O (THR)          
             4.82                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             3.72                A|21:CG2 (ILE)       
             3.54                A|21:CA (ILE)        
             3.39                A|28:CG (LEU)        
             3.38                B|28:CG (LEU)        
             3.16                A|21:C (ILE)         
             3.04                A|169:OH (TYR)       
             3.02                A|84:CA (VAL)        
             3.01                B|169:OH (TYR)       
 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)        
            94.98                B|154:OG1 (THR)      
            94.98                A|154:OG1 (THR)      
            94.97                B|35:CG (GLN)        
            94.97                A|35:CG (GLN)        
            90.97                A|31:CD2 (LEU)       
            90.97                B|31:CD2 (LEU)       
            90.50                B|154:CG2 (THR)      
            90.50                A|154:CG2 (THR)      
            89.38                B|260:CG (MET)       
            89.38                A|260:CG (MET)       
            88.97                A|28:CD1 (LEU)       
            88.97                B|28:CD1 (LEU)       
            88.94                A|104:CD1 (LEU)      
            88.94                B|104:CD1 (LEU)      
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            86.68                B|22:CG (LYS)        
            86.68                A|22:CG (LYS)        
            86.67                A|260:CE (MET)       
            86.67                B|260:CE (MET)       
            86.55                B|104:CD2 (LEU)      
            86.55                A|104:CD2 (LEU)      
            86.15                A|177:NE2 (GLN)      
            86.15                B|177:NE2 (GLN)      
            85.51                B|26:OE2 (GLU)       
            85.51                A|26:OE2 (GLU)       
            83.55                B|230:CE (LYS)       
            83.55                A|230:CE (LYS)       
            82.28                A|28:CD2 (LEU)       
            82.28                B|28:CD2 (LEU)       
            80.57                A|26:OE1 (GLU)       
            80.57                B|26:OE1 (GLU)       
            80.42                B|31:CD1 (LEU)       
            80.42                A|31:CD1 (LEU)       
            80.27                A|116:NE2 (GLN)      
            80.27                B|116:NE2 (GLN)      
            78.32                A|35:OE1 (GLN)       
            78.32                B|35:OE1 (GLN)       
            77.97                A|116:OE1 (GLN)      
            77.97                B|116:OE1 (GLN)      
            77.92                B|230:CD (LYS)       
            77.92                A|230:CD (LYS)       
            75.60                A|9:CD (ARG)         
            75.60                B|9:CD (ARG)         
            75.04                A|9:CG (ARG)         
            75.04                B|9:CG (ARG)         
            74.46                B|120:OD2 (ASP)      
            74.46                A|120:OD2 (ASP)      
            73.07                A|35:NE2 (GLN)       
            73.07                B|35:NE2 (GLN)       
            72.54                B|230:NZ (LYS)       
            72.54                A|230:NZ (LYS)       
            72.10                B|120:OD1 (ASP)      
            72.10                A|120:OD1 (ASP)      
            67.57                B|23:CE1 (TYR)       
            67.57                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.365
         7.7     A|186:CA(HIS)       
         7.5     A|10:C(PRO)         
         7.2     A|86:CA(ASP)        
         7.1     B|155:C(TRP)        
         6.2     A|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.2     B|215:CB(LEU)       
         6.1     B|187:CA(PRO)       
         6.0     B|10:C(PRO)         
         5.8     A|10:CA(PRO)        
         5.8     A|86:O(ASP)         
         5.7     B|215:CA(LEU)       
         5.7     A|85:C(ASN)         
         5.6     A|86:N(ASP)         
         5.6     A|187:CD(PRO)       
         5.5     A|186:CB(HIS)       
         5.2     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.1     A|87:C(PRO)         
         5.1     B|10:CA(PRO)        
         5.1     A|93:O(LEU)         
         5.0     B|186:CA(HIS)       
         4.9     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     A|84:C(VAL)         
         4.7     A|186:O(HIS)        
         4.7     B|104:CD1(LEU)      
         4.6     B|86:N(ASP)         
         4.6     A|187:N(PRO)        
         4.5     B|46:CA(TYR)        
         4.5     A|90:CD(PRO)        
         4.5     A|93:C(LEU)         
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     A|89:O(GLU)         
         4.3     A|186:C(HIS)        
         4.3     B|186:CB(HIS)       
         4.3     A|9:CA(ARG)         
         4.3     B|222:O(PHE)        
         4.3     B|11:CA(PRO)        
         4.3     A|86:C(ASP)         
         4.3     B|12:CA(LEU)        
         4.3     B|20:CA(LEU)        
         4.2     B|216:CA(PRO)       
         4.2     A|89:CA(GLU)        
         4.2     A|90:N(PRO)         
         4.2     B|11:C(PRO)         
         4.2     A|89:CB(GLU)        
         4.1     B|84:C(VAL)         
         4.1     A|89:C(GLU)         
         4.1     B|114:CA(LEU)       
         4.1     B|46:O(TYR)         
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.0     B|111:CA(LEU)       
         4.0     A|46:O(TYR)         
         4.0     A|11:N(PRO)         
         4.0     B|89:CA(GLU)        
         4.0     A|94:CB(GLU)        
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     B|87:CA(PRO)        
         4.0     A|111:CA(LEU)       
         4.0     A|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.9     B|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     A|58:CA(LEU)        
         3.9     B|89:CB(GLU)        
         3.9     A|90:C(PRO)         
         3.8     B|90:C(PRO)         
         3.8     A|131:CA(ASN)       
         3.8     B|122:N(LYS)        
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     A|114:CA(LEU)       
         3.8     A|90:CA(PRO)        
         3.7     A|292:CA(ARG)       
         3.7     A|131:C(ASN)        
         3.7     B|104:CA(LEU)       
         3.7     B|9:O(ARG)          
         3.7     B|90:CD(PRO)        
         3.7     B|154:CG2(THR)      
         3.7     B|292:CA(ARG)       
         3.7     A|187:C(PRO)        
         3.7     A|185:O(THR)        
         3.7     A|185:C(THR)        
         3.7     B|86:C(ASP)         
         3.7     B|178:CB(GLU)       
         3.7     A|199:CA(ASN)       
         3.6     A|99:CA(THR)        
         3.6     A|100:CA(PRO)       
         3.6     B|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|104:CG(LEU)       
         3.6     B|122:CA(LYS)       
         3.6     A|81:CD1(PHE)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
