 
 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       0.523      2576.25       0.546
     ANGL bond angles (degs)        6406       2.000        1.24       0.774      7677.79       1.199
     TORS split-harmonic tors       1049       0.000       22.48       1.437         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.48                  3004.64       2.864
     TRIG.onal planes (angs)         110       2.000      0.0074       0.371        30.32       0.276
     PLAN general plane (angs)       666       5.000      0.0157       0.783      2040.35       3.064
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6796.10       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5059       4.000                             30263.26
     CHIRAL (gelly semiharmon)       584       5.000                                 6.39
     SIM similarity restraint for NCS and/or TARGET                               8992.49
     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:         2 bond angles.  Worst is     5.5 sigs   126.98 degs B|104:CD1=CG=CD2 (LEU)

 Weighted rms      0.0102         1.239  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.399       1.338      -0.061       0.019      -3.236    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     126.985     110.500     -16.485       3.000      -5.495    B|104:CD1=CG=CD2 (LEU)
     135.062     121.700     -13.362       2.500      -5.345    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.912     111.000      11.088       2.700       4.107    A|86:N=CA=C (ASP)
     100.506     111.000      10.494       2.700       3.887    B|218:N=CA=C (GLU)
     117.485     111.000      -6.485       1.700      -3.814    B|104:CB=CG=CD1 (LEU)
     103.771     110.600       6.829       1.800       3.794    A|186:N=CA=CB (HIS)
     121.095     111.000     -10.095       2.700      -3.739    B|86:N=CA=C (ASP)
     117.300     110.300      -7.000       1.900      -3.684    A|154:N=CA=CB (THR)
     130.678     121.700      -8.978       2.500      -3.591    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     119.677     113.600      -6.077       1.700      -3.575    A|186:CA=CB=CG (HIS)
     130.508     121.700      -8.808       2.500      -3.523    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     123.256     115.300      -7.956       2.300      -3.459    B|215:CA=CB=CG (LEU)
     130.145     121.700      -8.445       2.500      -3.378    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.116     121.700      -8.416       2.500      -3.366    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.958     121.700      -8.258       2.500      -3.303    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     129.957     121.700      -8.257       2.500      -3.303    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     119.883     111.000      -8.883       2.700      -3.290    A|239:N=CA=C (ASN)
     119.860     111.000      -8.860       2.700      -3.282    B|239:N=CA=C (ASN)
     116.484     110.600      -5.884       1.800      -3.269    B|156:N=CA=CB (ASP)
     129.868     121.700      -8.168       2.500      -3.267    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     129.847     121.700      -8.147       2.500      -3.259    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     119.764     111.000      -8.764       2.700      -3.246    B|292:N=CA=C (ARG)
     129.805     121.700      -8.105       2.500      -3.242    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.271     111.000       8.729       2.700       3.233    B|155:N=CA=C (TRP)
     102.271     111.000       8.729       2.700       3.233    B|223:N=CA=C (MET)
     119.628     111.000      -8.628       2.700      -3.196    A|292:N=CA=C (ARG)
     120.404     112.100      -8.304       2.600      -3.194    A|87:N=CA=C (PRO)
     129.678     121.700      -7.978       2.500      -3.191    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.497     111.000      -8.497       2.700      -3.147    A|147:N=CA=C (LYS)
     102.627     111.000       8.373       2.700       3.101    A|94:N=CA=C (GLU)
     125.709     117.100      -8.609       2.800      -3.075    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.727     111.000       8.273       2.700       3.064    B|46:N=CA=C (TYR)
     116.490     110.400      -6.090       2.000      -3.045    A|86:CB=CA=C (ASP)
     103.384     111.600       8.216       2.700       3.043    A|45:CB=CA=C (THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.227      90.000      85.773      20.000       4.289    B|81:CA=CB=CG=CD1 (PHE)
       8.208      90.000      81.792      20.000       4.090    B|53:CA=CB=CG=CD1 (TRP)
       9.257      90.000      80.743      20.000       4.037    A|53:CA=CB=CG=CD1 (TRP)
    -119.957     -60.000      59.957      15.000       3.997    A|122:CB=CG=CD=CE (LYS)
    -119.630     -60.000      59.630      15.000       3.975    A|31:N=CA=CB=CG (LEU)
       0.386      60.000      59.614      15.000       3.974    B|215:N=CA=CB=CG (LEU)
      10.854      90.000      79.146      20.000       3.957    A|81:CA=CB=CG=CD1 (PHE)
    -119.247     -60.000      59.247      15.000       3.950    B|223:N=CA=CB=CG (MET)
      11.795      90.000      78.205      20.000       3.910    A|139:CA=CB=CG=CD1 (TYR)
    -118.304     -60.000      58.304      15.000       3.887    A|206:CB=CG=CD=CE (LYS)
    -118.169     -60.000      58.169      15.000       3.878    B|31:N=CA=CB=CG (LEU)
    -121.870    -180.000     -58.130      15.000      -3.875    A|60:N=CA=CB=CG (MET)
      12.557      90.000      77.443      20.000       3.872    B|139:CA=CB=CG=CD1 (TYR)
    -122.128    -180.000     -57.872      15.000      -3.858    B|242:N=CA=CB=CG2 (THR)
    -122.284    -180.000     -57.716      15.000      -3.848    B|60:N=CA=CB=CG (MET)
    -117.672     -60.000      57.672      15.000       3.845    B|206:CB=CG=CD=CE (LYS)
     117.084      60.000     -57.084      15.000      -3.806    A|22:CB=CG=CD=CE (LYS)
     123.567     180.000      56.433      15.000       3.762    A|16:CG=CD=CE=NZ (LYS)
    -124.348    -180.000     -55.652      15.000      -3.710    A|275:CA=CB=CG=CD (ARG)
    -124.415    -180.000     -55.585      15.000      -3.706    B|275:CA=CB=CG=CD (ARG)
     125.279     180.000      54.721      15.000       3.648    A|111:CA=CB=CG=CD2 (LEU)
    -125.530    -180.000     -54.470      15.000      -3.631    B|287:N=CA=CB=SG (CYS)
     125.634     180.000      54.366      15.000       3.624    B|111:CA=CB=CG=CD2 (LEU)
     114.235      60.000     -54.235      15.000      -3.616    A|58:CA=CB=CG=CD2 (LEU)
    -126.119    -180.000     -53.881      15.000      -3.592    A|287:N=CA=CB=SG (CYS)
    -126.331    -180.000     -53.669      15.000      -3.578    B|20:N=CA=CB=CG (LEU)
    -112.244     -60.000      52.244      15.000       3.483    B|208:N=CA=CB=CG (LEU)
    -128.765    -180.000     -51.235      15.000      -3.416    A|292:N=CA=CB=CG (ARG)
    -129.091    -180.000     -50.909      15.000      -3.394    B|292:N=CA=CB=CG (ARG)
    -129.556    -180.000     -50.444      15.000      -3.363    A|242:N=CA=CB=CG2 (THR)
    -110.026     -60.000      50.026      15.000       3.335    B|41:CA=CB=CG=CD2 (LEU)
    -109.595     -60.000      49.595      15.000       3.306    A|41:CA=CB=CG=CD2 (LEU)
    -130.703    -180.000     -49.297      15.000      -3.286    B|234:N=CA=CB=CG (LYS)
     -11.057     -60.000     -48.943      15.000      -3.263    B|72:N=CA=CB=CG (ARG)
    -131.963    -180.000     -48.037      15.000      -3.202    B|260:N=CA=CB=CG (MET)
     131.990     180.000      48.010      15.000       3.201    B|289:CA=CB=CG=CD2 (LEU)
    -132.020    -180.000     -47.980      15.000      -3.199    A|12:N=CA=CB=CG (LEU)
     132.024     180.000      47.976      15.000       3.198    A|289:CA=CB=CG=CD2 (LEU)
    -107.860     -60.000      47.860      15.000       3.191    A|209:N=CA=CB=CG (GLU)
     133.086     180.000      46.914      15.000       3.128    A|201:CA=CB=CG=CD (LYS)
     133.229     180.000      46.771      15.000       3.118    B|220:CA=CB=CG=SD (MET)
    -133.315    -180.000     -46.685      15.000      -3.112    A|182:CA=CB=CG=CD2 (LEU)
     133.364     180.000      46.636      15.000       3.109    A|22:CG=CD=CE=NZ (LYS)
    -133.429    -180.000     -46.571      15.000      -3.105    A|7:N=CA=CB=CG2 (THR)
    -106.540     -60.000      46.540      15.000       3.103    A|122:N=CA=CB=CG (LYS)
    -133.689    -180.000     -46.311      15.000      -3.087    B|117:N=CA=CB=CG2 (THR)
    -106.184     -60.000      46.184      15.000       3.079    B|209:N=CA=CB=CG (GLU)
    -133.851    -180.000     -46.149      15.000      -3.077    B|245:N=CA=CB=CG (GLN)
    -133.947    -180.000     -46.053      15.000      -3.070    B|182:CA=CB=CG=CD2 (LEU)
    -105.818     -60.000      45.818      15.000       3.055    B|94:N=CA=CB=CG (GLU)
    -105.342     -60.000      45.342      15.000       3.023    A|161:CA=CB=CG=CD (LYS)
      14.831      60.000      45.169      15.000       3.011    B|89:N=CA=CB=CG (GLU)
    -105.168     -60.000      45.168      15.000       3.011    B|161:CA=CB=CG=CD (LYS)
     134.958     180.000      45.042      15.000       3.003    B|104:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.081       0.020       4.033    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
       3.135       3.870       0.735       0.200       3.674    B|215:CB(LEU)=B|216:CA(PRO)
       2.904       3.590       0.686       0.200       3.428    A|111:CA=CD1 (LEU)
       2.912       3.590       0.678       0.200       3.391    B|111:CA=CD1 (LEU)
       2.932       3.590       0.658       0.200       3.290    A|289:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.279    A|86:O(ASP)=A|87:C(PRO)
       2.935       3.590       0.655       0.200       3.273    B|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.267    B|31:CA=CD2 (LEU)
       2.946       3.590       0.644       0.200       3.221    A|58:CA=CD1 (LEU)
       3.240       3.870       0.630       0.200       3.148    B|186:CB(HIS)=B|187:CA(PRO)
       2.819       3.440       0.621       0.200       3.103    A|93:O(LEU)=A|94:CB(GLU)
       2.953       3.570       0.617       0.200       3.085    A|86:CA(ASP)=A|87:CD(PRO)
       2.854       3.460       0.606       0.200       3.029    B|24:O(PHE)=B|28:CD2(LEU)
       2.966       3.570       0.604       0.200       3.020    B|18:CA(VAL)=B|19:CD(PRO)
 

  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)
             5.23                A|21:O (ILE)         
             4.83                A|156:N (ASP)        
             4.81                A|7:O (THR)          
             4.73                B|156:N (ASP)        
             4.04                A|21:CG2 (ILE)       
             3.65                A|21:CA (ILE)        
             3.53                A|28:CG (LEU)        
             3.53                B|28:CG (LEU)        
             3.40                A|21:C (ILE)         
             3.09                A|169:OH (TYR)       
             3.08                A|84:CA (VAL)        
             3.07                B|204:O (ILE)        
             3.06                B|169:OH (TYR)       
             3.05                B|84:CA (VAL)        
 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)        
            94.94                A|154:OG1 (THR)      
            94.94                B|154:OG1 (THR)      
            94.72                B|35:CG (GLN)        
            94.72                A|35:CG (GLN)        
            90.69                A|31:CD2 (LEU)       
            90.69                B|31:CD2 (LEU)       
            90.24                A|154:CG2 (THR)      
            90.24                B|154:CG2 (THR)      
            89.37                B|260:CG (MET)       
            89.37                A|260:CG (MET)       
            88.77                A|104:CD1 (LEU)      
            88.77                B|104:CD1 (LEU)      
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            87.95                A|28:CD1 (LEU)       
            87.95                B|28:CD1 (LEU)       
            86.75                B|22:CG (LYS)        
            86.75                A|22:CG (LYS)        
            86.69                B|260:CE (MET)       
            86.69                A|260:CE (MET)       
            86.57                B|104:CD2 (LEU)      
            86.57                A|104:CD2 (LEU)      
            86.20                A|177:NE2 (GLN)      
            86.20                B|177:NE2 (GLN)      
            85.61                B|26:OE2 (GLU)       
            85.61                A|26:OE2 (GLU)       
            83.06                A|230:CE (LYS)       
            83.06                B|230:CE (LYS)       
            82.77                A|28:CD2 (LEU)       
            82.77                B|28:CD2 (LEU)       
            80.88                B|26:OE1 (GLU)       
            80.88                A|26:OE1 (GLU)       
            80.29                B|116:NE2 (GLN)      
            80.29                A|116:NE2 (GLN)      
            80.22                B|31:CD1 (LEU)       
            80.22                A|31:CD1 (LEU)       
            78.08                A|35:OE1 (GLN)       
            78.08                B|35:OE1 (GLN)       
            77.82                B|116:OE1 (GLN)      
            77.82                A|116:OE1 (GLN)      
            76.00                B|230:CD (LYS)       
            76.00                A|230:CD (LYS)       
            75.92                A|9:CD (ARG)         
            75.92                B|9:CD (ARG)         
            74.95                A|9:CG (ARG)         
            74.95                B|9:CG (ARG)         
            74.52                B|120:OD2 (ASP)      
            74.52                A|120:OD2 (ASP)      
            73.22                A|35:NE2 (GLN)       
            73.22                B|35:NE2 (GLN)       
            71.98                A|230:NZ (LYS)       
            71.98                B|230:NZ (LYS)       
            71.97                A|120:OD1 (ASP)      
            71.97                B|120:OD1 (ASP)      
            67.79                B|23:CE1 (TYR)       
            67.79                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.357
         8.2     A|186:CA(HIS)       
         7.6     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         7.1     A|86:CA(ASP)        
         6.2     A|187:CA(PRO)       
         6.2     B|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.0     A|186:CB(HIS)       
         6.0     B|215:CB(LEU)       
         6.0     A|10:CA(PRO)        
         5.7     B|10:C(PRO)         
         5.7     A|86:O(ASP)         
         5.7     A|85:C(ASN)         
         5.6     B|215:CA(LEU)       
         5.6     A|86:N(ASP)         
         5.5     A|187:CD(PRO)       
         5.3     B|109:CA(LEU)       
         5.2     B|86:CA(ASP)        
         5.1     A|87:C(PRO)         
         5.1     B|186:CA(HIS)       
         5.0     B|10:CA(PRO)        
         5.0     A|93:O(LEU)         
         4.9     A|11:C(PRO)         
         4.9     A|84:C(VAL)         
         4.9     B|156:N(ASP)        
         4.9     A|11:CA(PRO)        
         4.8     B|156:CA(ASP)       
         4.8     B|104:CD1(LEU)      
         4.6     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     A|187:N(PRO)        
         4.5     B|186:CB(HIS)       
         4.5     A|186:O(HIS)        
         4.5     A|46:CA(TYR)        
         4.4     A|90:CD(PRO)        
         4.4     A|93:C(LEU)         
         4.4     A|89:O(GLU)         
         4.3     B|20:CA(LEU)        
         4.3     A|186:C(HIS)        
         4.3     A|87:CA(PRO)        
         4.3     B|11:C(PRO)         
         4.3     A|9:CA(ARG)         
         4.2     B|11:CA(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     A|86:C(ASP)         
         4.1     B|114:CA(LEU)       
         4.1     B|216:CA(PRO)       
         4.1     B|222:O(PHE)        
         4.1     A|89:CB(GLU)        
         4.1     A|89:CA(GLU)        
         4.1     A|84:CA(VAL)        
         4.1     B|46:O(TYR)         
         4.1     B|84:C(VAL)         
         4.1     A|89:C(GLU)         
         4.0     B|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     A|90:N(PRO)         
         4.0     A|81:CA(PHE)        
         4.0     B|111:CA(LEU)       
         4.0     A|154:CA(THR)       
         4.0     B|85:CA(ASN)        
         4.0     A|289:CA(LEU)       
         4.0     B|89:CA(GLU)        
         4.0     A|11:N(PRO)         
         4.0     A|185:C(THR)        
         4.0     A|101:CA(PRO)       
         3.9     A|111:CA(LEU)       
         3.9     B|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     B|89:CB(GLU)        
         3.9     B|104:CG(LEU)       
         3.9     A|94:CB(GLU)        
         3.9     A|58:CA(LEU)        
         3.9     B|87:CA(PRO)        
         3.9     B|90:C(PRO)         
         3.9     A|292:C(ARG)        
         3.8     B|292:C(ARG)        
         3.8     A|185:O(THR)        
         3.8     A|131:CA(ASN)       
         3.8     A|90:C(PRO)         
         3.8     A|90:CA(PRO)        
         3.8     B|154:CG2(THR)      
         3.8     B|90:CD(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     B|122:N(LYS)        
         3.7     A|131:C(ASN)        
         3.7     A|292:CA(ARG)       
         3.7     B|86:C(ASP)         
         3.7     B|9:O(ARG)          
         3.7     A|199:CA(ASN)       
         3.7     B|199:CA(ASN)       
         3.7     B|292:CA(ARG)       
         3.7     A|100:CA(PRO)       
         3.6     B|178:CB(GLU)       
         3.6     A|99:CA(THR)        
         3.6     A|186:N(HIS)        
         3.6     A|81:CD1(PHE)       
         3.6     B|218:N(GLU)        
         3.6     B|139:CD1(TYR)      
         3.6     A|45:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
