 
 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      2552.97       0.541
     ANGL bond angles (degs)        6406       2.000        1.24       0.773      7658.65       1.196
     TORS split-harmonic tors       1049       0.000       22.56       1.442         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.56                  3029.18       2.888
     TRIG.onal planes (angs)         110       2.000      0.0075       0.377        31.34       0.285
     PLAN general plane (angs)       666       5.000      0.0156       0.780      2025.85       3.042
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6789.77       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5068       4.000                             30328.87
     CHIRAL (gelly semiharmon)       584       5.000                                 6.94
     SIM similarity restraint for NCS and/or TARGET                               9108.92
     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                           2.95 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         1.237  (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      -3.217    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.940     121.700     -13.240       2.500      -5.296    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.585     110.500     -15.085       3.000      -5.028    B|104:CD1=CG=CD2 (LEU)
      99.621     111.000      11.379       2.700       4.214    A|86:N=CA=C (ASP)
     100.648     111.000      10.352       2.700       3.834    B|218:N=CA=C (GLU)
     120.971     111.000      -9.971       2.700      -3.693    B|86:N=CA=C (ASP)
     117.150     111.000      -6.150       1.700      -3.618    B|104:CB=CG=CD1 (LEU)
     130.715     121.700      -9.015       2.500      -3.606    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.088     110.300      -6.788       1.900      -3.573    A|154:N=CA=CB (THR)
     119.548     113.600      -5.948       1.700      -3.499    A|186:CA=CB=CG (HIS)
     130.403     121.700      -8.703       2.500      -3.481    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.217     121.700      -8.517       2.500      -3.407    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.207     121.700      -8.507       2.500      -3.403    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.200     121.700      -8.500       2.500      -3.400    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.110     115.300      -7.810       2.300      -3.396    B|215:CA=CB=CG (LEU)
     130.053     121.700      -8.353       2.500      -3.341    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.743     112.100      -8.643       2.600      -3.324    A|87:N=CA=C (PRO)
     119.950     111.000      -8.950       2.700      -3.315    A|239:N=CA=C (ASN)
     119.936     111.000      -8.936       2.700      -3.310    B|239:N=CA=C (ASN)
     104.670     110.600       5.930       1.800       3.294    A|186:N=CA=CB (HIS)
     102.109     111.000       8.891       2.700       3.293    B|155:N=CA=C (TRP)
     129.928     121.700      -8.228       2.500      -3.291    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.135     111.000       8.865       2.700       3.283    A|94:N=CA=C (GLU)
     116.451     110.600      -5.851       1.800      -3.250    B|156:N=CA=CB (ASP)
     119.767     111.000      -8.767       2.700      -3.247    B|292:N=CA=C (ARG)
     102.359     111.000       8.641       2.700       3.200    B|222:N=CA=C (PHE)
     129.694     121.700      -7.994       2.500      -3.198    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     129.694     121.700      -7.994       2.500      -3.198    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     119.603     111.000      -8.603       2.700      -3.186    A|147:N=CA=C (LYS)
     102.401     111.000       8.599       2.700       3.185    B|223:N=CA=C (MET)
     119.572     111.000      -8.572       2.700      -3.175    A|292:N=CA=C (ARG)
     103.865     112.100       8.235       2.600       3.167    A|90:N=CA=C (PRO)
     125.812     117.100      -8.712       2.800      -3.112    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.467     121.700      -7.767       2.500      -3.107    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     102.705     111.000       8.295       2.700       3.072    B|46:N=CA=C (TYR)
     120.684     113.100      -7.584       2.500      -3.033    A|88:N=CA=C (GLY)
     119.145     111.000      -8.145       2.700      -3.017    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.647      90.000      85.353      20.000       4.268    B|81:CA=CB=CG=CD1 (PHE)
       7.973      90.000      82.027      20.000       4.101    B|53:CA=CB=CG=CD1 (TRP)
       9.407      90.000      80.593      20.000       4.030    A|53:CA=CB=CG=CD1 (TRP)
      10.592      90.000      79.408      20.000       3.970    A|81:CA=CB=CG=CD1 (PHE)
     119.040      60.000     -59.040      15.000      -3.936    A|22:CB=CG=CD=CE (LYS)
    -121.030    -180.000     -58.970      15.000      -3.931    A|60:N=CA=CB=CG (MET)
    -121.082    -180.000     -58.918      15.000      -3.928    A|31:N=CA=CB=CG (LEU)
      11.661      90.000      78.339      20.000       3.917    A|139:CA=CB=CG=CD1 (TYR)
    -121.384    -180.000     -58.616      15.000      -3.908    B|60:N=CA=CB=CG (MET)
       1.453      60.000      58.547      15.000       3.903    B|215:N=CA=CB=CG (LEU)
    -118.247     -60.000      58.247      15.000       3.883    B|31:N=CA=CB=CG (LEU)
      12.408      90.000      77.592      20.000       3.880    B|139:CA=CB=CG=CD1 (TYR)
    -122.039    -180.000     -57.961      15.000      -3.864    B|234:N=CA=CB=CG (LYS)
    -122.167    -180.000     -57.833      15.000      -3.856    B|242:N=CA=CB=CG2 (THR)
    -117.160     -60.000      57.160      15.000       3.811    A|206:CB=CG=CD=CE (LYS)
    -117.012     -60.000      57.012      15.000       3.801    A|122:CB=CG=CD=CE (LYS)
    -116.274     -60.000      56.274      15.000       3.752    B|206:CB=CG=CD=CE (LYS)
    -124.566    -180.000     -55.434      15.000      -3.696    A|275:CA=CB=CG=CD (ARG)
    -124.599    -180.000     -55.401      15.000      -3.693    B|275:CA=CB=CG=CD (ARG)
     125.183     180.000      54.817      15.000       3.654    A|16:CG=CD=CE=NZ (LYS)
    -125.637    -180.000     -54.363      15.000      -3.624    B|287:N=CA=CB=SG (CYS)
     125.947     180.000      54.053      15.000       3.604    A|111:CA=CB=CG=CD2 (LEU)
    -125.991    -180.000     -54.009      15.000      -3.601    B|223:N=CA=CB=CG (MET)
     113.920      60.000     -53.920      15.000      -3.595    A|58:CA=CB=CG=CD2 (LEU)
    -126.193    -180.000     -53.807      15.000      -3.587    B|20:N=CA=CB=CG (LEU)
     126.201     180.000      53.799      15.000       3.587    B|111:CA=CB=CG=CD2 (LEU)
    -126.454    -180.000     -53.546      15.000      -3.570    A|287:N=CA=CB=SG (CYS)
    -113.003     -60.000      53.003      15.000       3.534    B|208:N=CA=CB=CG (LEU)
    -110.248     -60.000      50.248      15.000       3.350    B|94:N=CA=CB=CG (GLU)
    -129.784    -180.000     -50.216      15.000      -3.348    A|292:N=CA=CB=CG (ARG)
     130.059     180.000      49.941      15.000       3.329    B|289:CA=CB=CG=CD2 (LEU)
    -130.168    -180.000     -49.832      15.000      -3.322    B|292:N=CA=CB=CG (ARG)
     130.202     180.000      49.798      15.000       3.320    A|289:CA=CB=CG=CD2 (LEU)
    -108.957     -60.000      48.957      15.000       3.264    A|122:N=CA=CB=CG (LYS)
    -131.215    -180.000     -48.785      15.000      -3.252    A|12:N=CA=CB=CG (LEU)
     -11.266     -60.000     -48.734      15.000      -3.249    B|72:N=CA=CB=CG (ARG)
     131.418     180.000      48.582      15.000       3.239    B|220:CA=CB=CG=SD (MET)
    -108.578     -60.000      48.578      15.000       3.239    B|41:CA=CB=CG=CD2 (LEU)
    -131.927    -180.000     -48.073      15.000      -3.205    B|260:N=CA=CB=CG (MET)
    -107.970     -60.000      47.970      15.000       3.198    A|41:CA=CB=CG=CD2 (LEU)
     132.513     180.000      47.487      15.000       3.166    B|104:CA=CB=CG=CD2 (LEU)
    -107.304     -60.000      47.304      15.000       3.154    A|209:N=CA=CB=CG (GLU)
    -132.736    -180.000     -47.264      15.000      -3.151    A|7:N=CA=CB=CG2 (THR)
    -133.596    -180.000     -46.404      15.000      -3.094    A|182:CA=CB=CG=CD2 (LEU)
    -133.890    -180.000     -46.110      15.000      -3.074    B|182:CA=CB=CG=CD2 (LEU)
    -106.082     -60.000      46.082      15.000       3.072    B|209:N=CA=CB=CG (GLU)
    -134.139    -180.000     -45.861      15.000      -3.057    A|242:N=CA=CB=CG2 (THR)
    -134.199    -180.000     -45.801      15.000      -3.053    B|117:N=CA=CB=CG2 (THR)
    -105.172     -60.000      45.172      15.000       3.011    A|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.080       0.020       3.995    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
       3.117       3.870       0.753       0.200       3.763    B|215:CB(LEU)=B|216:CA(PRO)
       2.898       3.590       0.692       0.200       3.459    A|111:CA=CD1 (LEU)
       2.905       3.590       0.685       0.200       3.425    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.301    A|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.277    B|289:CA=CD1 (LEU)
       2.939       3.590       0.651       0.200       3.254    B|31:CA=CD2 (LEU)
       2.621       3.270       0.649       0.200       3.247    A|86:O(ASP)=A|87:C(PRO)
       2.941       3.590       0.649       0.200       3.244    A|58:CA=CD1 (LEU)
       2.800       3.440       0.640       0.200       3.200    A|93:O(LEU)=A|94:CB(GLU)
       3.255       3.870       0.615       0.200       3.073    B|186:CB(HIS)=B|187:CA(PRO)
       2.957       3.570       0.613       0.200       3.064    B|18:CA(VAL)=B|19:CD(PRO)
       2.848       3.460       0.612       0.200       3.061    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.960       3.570       0.610       0.200       3.048    A|86:CA(ASP)=A|87: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)
             5.31                A|21:O (ILE)         
             5.25                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.60                A|21:CG2 (ILE)       
             3.49                A|21:CA (ILE)        
             3.25                A|28:CG (LEU)        
             3.24                B|28:CG (LEU)        
             3.13                A|21:C (ILE)         
             3.01                A|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)        
            95.06                B|35:CG (GLN)        
            95.06                A|35:CG (GLN)        
            94.94                B|154:OG1 (THR)      
            94.94                A|154:OG1 (THR)      
            91.06                A|31:CD2 (LEU)       
            91.06                B|31:CD2 (LEU)       
            90.65                B|154:CG2 (THR)      
            90.65                A|154:CG2 (THR)      
            89.37                B|260:CG (MET)       
            89.37                A|260:CG (MET)       
            89.18                A|28:CD1 (LEU)       
            89.18                B|28:CD1 (LEU)       
            88.98                B|104:CD1 (LEU)      
            88.98                A|104:CD1 (LEU)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            86.71                B|22:CG (LYS)        
            86.71                A|22:CG (LYS)        
            86.68                A|260:CE (MET)       
            86.68                B|260:CE (MET)       
            86.54                B|104:CD2 (LEU)      
            86.54                A|104:CD2 (LEU)      
            86.14                B|177:NE2 (GLN)      
            86.14                A|177:NE2 (GLN)      
            85.46                B|26:OE2 (GLU)       
            85.46                A|26:OE2 (GLU)       
            83.77                A|230:CE (LYS)       
            83.77                B|230:CE (LYS)       
            82.25                A|28:CD2 (LEU)       
            82.25                B|28:CD2 (LEU)       
            80.47                A|26:OE1 (GLU)       
            80.47                B|26:OE1 (GLU)       
            80.47                B|31:CD1 (LEU)       
            80.47                A|31:CD1 (LEU)       
            80.31                B|116:NE2 (GLN)      
            80.31                A|116:NE2 (GLN)      
            78.50                B|230:CD (LYS)       
            78.50                A|230:CD (LYS)       
            78.40                A|35:OE1 (GLN)       
            78.40                B|35:OE1 (GLN)       
            77.99                B|116:OE1 (GLN)      
            77.99                A|116:OE1 (GLN)      
            75.42                B|9:CD (ARG)         
            75.42                A|9:CD (ARG)         
            75.07                A|9:CG (ARG)         
            75.07                B|9:CG (ARG)         
            74.48                B|120:OD2 (ASP)      
            74.48                A|120:OD2 (ASP)      
            73.04                A|35:NE2 (GLN)       
            73.04                B|35:NE2 (GLN)       
            72.74                A|230:NZ (LYS)       
            72.74                B|230:NZ (LYS)       
            72.15                B|120:OD1 (ASP)      
            72.15                A|120:OD1 (ASP)      
            67.56                B|23:CE1 (TYR)       
            67.56                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.368
         7.5     A|186:CA(HIS)       
         7.5     A|10:C(PRO)         
         7.2     A|86:CA(ASP)        
         7.0     B|155:C(TRP)        
         6.2     A|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.2     B|187:CA(PRO)       
         6.1     B|215:CB(LEU)       
         6.0     B|10:C(PRO)         
         5.9     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)       
         5.3     A|186:CB(HIS)       
         5.2     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     B|86:CA(ASP)        
         5.1     A|87:C(PRO)         
         5.1     A|93:O(LEU)         
         5.0     A|11:CA(PRO)        
         4.9     B|186:CA(HIS)       
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.8     A|186:O(HIS)        
         4.7     A|84:C(VAL)         
         4.6     B|104:CD1(LEU)      
         4.6     B|86:N(ASP)         
         4.6     A|187:N(PRO)        
         4.6     A|90:CD(PRO)        
         4.5     B|46:CA(TYR)        
         4.5     A|93:C(LEU)         
         4.5     A|46:CA(TYR)        
         4.4     A|89:O(GLU)         
         4.4     A|87:CA(PRO)        
         4.4     A|186:C(HIS)        
         4.3     B|222:O(PHE)        
         4.3     A|9:CA(ARG)         
         4.3     B|11:CA(PRO)        
         4.3     B|216:CA(PRO)       
         4.3     A|86:C(ASP)         
         4.2     B|20:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     B|186:CB(HIS)       
         4.2     B|12:CA(LEU)        
         4.2     B|11:C(PRO)         
         4.2     A|89:CB(GLU)        
         4.2     A|90:N(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|87:CA(PRO)        
         4.1     B|84:C(VAL)         
         4.1     B|46:O(TYR)         
         4.1     A|84:CA(VAL)        
         4.1     A|89:C(GLU)         
         4.1     B|101:CA(PRO)       
         4.1     B|89:CA(GLU)        
         4.0     B|85:CA(ASN)        
         4.0     B|111:CA(LEU)       
         4.0     A|94:CB(GLU)        
         4.0     A|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         4.0     A|289:CA(LEU)       
         3.9     B|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.9     A|11:N(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     A|90:C(PRO)         
         3.9     B|122:N(LYS)        
         3.8     B|89:CB(GLU)        
         3.8     B|90:C(PRO)         
         3.8     A|131:CA(ASN)       
         3.8     A|90:CA(PRO)        
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     B|90:CD(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|187:C(PRO)        
         3.8     B|104:CA(LEU)       
         3.7     B|9:O(ARG)          
         3.7     A|131:C(ASN)        
         3.7     A|292:CA(ARG)       
         3.7     B|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     B|154:CG2(THR)      
         3.7     A|199:CA(ASN)       
         3.7     A|99:CA(THR)        
         3.7     B|86:C(ASP)         
         3.6     B|218:N(GLU)        
         3.6     A|185:O(THR)        
         3.6     A|100:CA(PRO)       
         3.6     B|199:CA(ASN)       
         3.6     A|185:C(THR)        
         3.6     B|122:CA(LYS)       
         3.6     B|186:C(HIS)        
         3.6     B|139:CD1(TYR)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
