 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.528      2633.57       0.558
     ANGL bond angles (degs)        6406       2.000        1.23       0.771      7614.08       1.189
     TORS split-harmonic tors       1049       0.000       23.16       1.480         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.16                  3150.21       3.003
     TRIG.onal planes (angs)         110       2.000      0.0081       0.407        36.46       0.331
     PLAN general plane (angs)       666       5.000      0.0158       0.789      2074.39       3.115
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6786.60       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             30896.04
     CHIRAL (gelly semiharmon)       584       5.000                                 8.89
     SIM similarity restraint for NCS and/or TARGET                               9641.43
     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:         1 bond angles.  Worst is     5.4 sigs   135.25 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.234  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.644       1.506      -0.138       0.039      -3.551    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.248     121.700     -13.548       2.500      -5.419    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.062     111.000      11.938       2.700       4.421    A|86:N=CA=C (ASP)
      99.598     111.000      11.402       2.700       4.223    B|222:N=CA=C (PHE)
     131.989     121.700     -10.289       2.500      -4.116    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.966     111.000      11.034       2.700       4.087    B|218:N=CA=C (GLU)
     122.017     111.600     -10.417       2.700      -3.858    B|185:CB=CA=C (THR)
     131.012     121.700      -9.312       2.500      -3.725    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.889     121.700      -9.189       2.500      -3.676    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.501     110.500     -11.001       3.000      -3.667    B|104:CD1=CG=CD2 (LEU)
     130.849     121.700      -9.149       2.500      -3.659    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     135.721     127.000      -8.721       2.400      -3.634    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.654     121.700      -8.954       2.500      -3.581    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.544     111.000       9.456       2.700       3.502    B|155:N=CA=C (TRP)
     121.087     112.100      -8.987       2.600      -3.457    A|87:N=CA=C (PRO)
     120.327     111.000      -9.327       2.700      -3.454    B|86:N=CA=C (ASP)
     120.302     111.000      -9.302       2.700      -3.445    A|239:N=CA=C (ASN)
     130.285     121.700      -8.585       2.500      -3.434    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.061     115.300      -7.761       2.300      -3.374    B|215:CA=CB=CG (LEU)
     120.092     111.000      -9.092       2.700      -3.367    B|239:N=CA=C (ASN)
     119.933     111.000      -8.933       2.700      -3.308    B|122:N=CA=C (LYS)
     102.074     111.000       8.926       2.700       3.306    A|93:N=CA=C (LEU)
     119.709     111.000      -8.709       2.700      -3.226    A|147:N=CA=C (LYS)
     126.123     117.100      -9.023       2.800      -3.223    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.407     110.300      -6.107       1.900      -3.214    A|154:N=CA=CB (THR)
     126.060     117.100      -8.960       2.800      -3.200    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     118.371     111.700      -6.671       2.100      -3.176    A|87:CB=CA=C (PRO)
     118.993     113.600      -5.393       1.700      -3.172    A|186:CA=CB=CG (HIS)
     119.502     111.000      -8.502       2.700      -3.149    B|292:N=CA=C (ARG)
     129.539     121.700      -7.839       2.500      -3.136    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.149     113.400      -6.749       2.200      -3.068    B|178:CA=CB=CG (GLU)
     119.272     111.000      -8.272       2.700      -3.064    A|292:N=CA=C (ARG)
     102.765     111.000       8.235       2.700       3.050    A|186:N=CA=C (HIS)
     102.791     111.000       8.209       2.700       3.040    B|223:N=CA=C (MET)
     116.017     110.600      -5.417       1.800      -3.009    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.092      90.000      86.908      20.000       4.345    B|81:CA=CB=CG=CD1 (PHE)
       8.522      90.000      81.478      20.000       4.074    A|81:CA=CB=CG=CD1 (PHE)
       8.525      90.000      81.475      20.000       4.074    B|53:CA=CB=CG=CD1 (TRP)
       9.418      90.000      80.582      20.000       4.029    A|53:CA=CB=CG=CD1 (TRP)
    -119.891     -60.000      59.891      15.000       3.993    B|60:N=CA=CB=CG (MET)
    -119.357     -60.000      59.357      15.000       3.957    A|60:N=CA=CB=CG (MET)
     120.886     180.000      59.114      15.000       3.941    A|289:CA=CB=CG=CD2 (LEU)
     121.113     180.000      58.887      15.000       3.926    B|289:CA=CB=CG=CD2 (LEU)
      12.584      90.000      77.416      20.000       3.871    A|139:CA=CB=CG=CD1 (TYR)
    -118.040     -60.000      58.040      15.000       3.869    A|58:N=CA=CB=CG (LEU)
      13.193      90.000      76.807      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
    -122.409    -180.000     -57.591      15.000      -3.839    A|93:CA=CB=CG=CD2 (LEU)
    -117.165     -60.000      57.165      15.000       3.811    B|208:N=CA=CB=CG (LEU)
     117.136      60.000     -57.136      15.000      -3.809    A|94:CA=CB=CG=CD (GLU)
    -123.038    -180.000     -56.962      15.000      -3.797    B|31:N=CA=CB=CG (LEU)
     123.599     180.000      56.401      15.000       3.760    B|220:CA=CB=CG=SD (MET)
    -116.102     -60.000      56.102      15.000       3.740    A|220:N=CA=CB=CG (MET)
    -123.932    -180.000     -56.068      15.000      -3.738    A|31:N=CA=CB=CG (LEU)
    -124.020    -180.000     -55.980      15.000      -3.732    A|122:N=CA=CB=CG (LYS)
    -124.465    -180.000     -55.535      15.000      -3.702    B|20:N=CA=CB=CG (LEU)
    -124.741    -180.000     -55.259      15.000      -3.684    B|242:N=CA=CB=CG2 (THR)
    -124.742    -180.000     -55.258      15.000      -3.684    B|287:N=CA=CB=SG (CYS)
     115.182      60.000     -55.182      15.000      -3.679    A|22:CB=CG=CD=CE (LYS)
     115.176      60.000     -55.176      15.000      -3.678    A|201:CG=CD=CE=NZ (LYS)
    -125.578    -180.000     -54.422      15.000      -3.628    A|287:N=CA=CB=SG (CYS)
    -114.313     -60.000      54.313      15.000       3.621    B|58:N=CA=CB=CG (LEU)
     125.905     180.000      54.095      15.000       3.606    B|223:CB=CG=SD=CE (MET)
     113.478      60.000     -53.478      15.000      -3.565    B|201:CG=CD=CE=NZ (LYS)
       6.939      60.000      53.061      15.000       3.537    B|215:N=CA=CB=CG (LEU)
    -127.106    -180.000     -52.894      15.000      -3.526    B|275:CA=CB=CG=CD (ARG)
    -127.153    -180.000     -52.847      15.000      -3.523    A|275:CA=CB=CG=CD (ARG)
     127.409     180.000      52.591      15.000       3.506    B|104:CA=CB=CG=CD2 (LEU)
     112.543      60.000     -52.543      15.000      -3.503    A|122:CA=CB=CG=CD (LYS)
    -127.608    -180.000     -52.392      15.000      -3.493    B|58:CA=CB=CG=CD2 (LEU)
     128.228     180.000      51.772      15.000       3.451    A|16:CG=CD=CE=NZ (LYS)
     128.265     180.000      51.735      15.000       3.449    A|111:CA=CB=CG=CD2 (LEU)
    -128.728    -180.000     -51.272      15.000      -3.418    B|9:N=CA=CB=CG (ARG)
     128.789     180.000      51.211      15.000       3.414    B|111:CA=CB=CG=CD2 (LEU)
    -111.004     -60.000      51.004      15.000       3.400    A|206:CB=CG=CD=CE (LYS)
    -129.113    -180.000     -50.887      15.000      -3.392    B|94:N=CA=CB=CG (GLU)
    -110.370     -60.000      50.370      15.000       3.358    B|206:CB=CG=CD=CE (LYS)
    -131.629    -180.000     -48.371      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.834    -180.000     -48.166      15.000      -3.211    A|186:N=CA=CB=CG (HIS)
    -132.151    -180.000     -47.849      15.000      -3.190    A|106:CA=CB=CG=CD (LYS)
    -132.246    -180.000     -47.754      15.000      -3.184    B|260:N=CA=CB=CG (MET)
    -132.398    -180.000     -47.602      15.000      -3.173    A|289:N=CA=CB=CG (LEU)
    -132.623    -180.000     -47.377      15.000      -3.158    B|289:N=CA=CB=CG (LEU)
      12.743      60.000      47.257      15.000       3.150    B|247:N=CA=CB=CG (LEU)
    -106.483     -60.000      46.483      15.000       3.099    A|209:N=CA=CB=CG (GLU)
     -13.616     -60.000     -46.384      15.000      -3.092    B|72:N=CA=CB=CG (ARG)
    -106.231     -60.000      46.231      15.000       3.082    B|209:N=CA=CB=CG (GLU)
     106.150      60.000     -46.150      15.000      -3.077    B|154:N=CA=CB=CG2 (THR)
      13.929      60.000      46.071      15.000       3.071    A|247:N=CA=CB=CG (LEU)
    -134.775    -180.000     -45.225      15.000      -3.015    A|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.071       0.020       3.540    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.084    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       3.110       3.870       0.760       0.200       3.800    B|215:CB(LEU)=B|216:CA(PRO)
       2.877       3.590       0.713       0.200       3.565    A|111:CA=CD1 (LEU)
       2.560       3.270       0.710       0.200       3.551    A|185:C(THR)=A|186:O(HIS)
       2.882       3.590       0.708       0.200       3.539    B|111:CA=CD1 (LEU)
       2.774       3.460       0.686       0.200       3.430    B|24:O(PHE)=B|28:CD2(LEU)
       2.506       3.190       0.684       0.200       3.419    A|186:O(HIS)=A|187:CD(PRO)
       2.587       3.270       0.683       0.200       3.415    A|86:O(ASP)=A|87:C(PRO)
       2.770       3.440       0.670       0.200       3.349    A|93:O(LEU)=A|94:CB(GLU)
       2.920       3.590       0.670       0.200       3.348    A|58:CA=CD1 (LEU)
       2.778       3.440       0.662       0.200       3.312    B|222:O(PHE)=B|223:CB(MET)
       2.931       3.590       0.659       0.200       3.293    B|31:CA=CD2 (LEU)
       2.936       3.590       0.654       0.200       3.270    A|289:CA=CD1 (LEU)
       2.942       3.590       0.648       0.200       3.239    B|289:CA=CD1 (LEU)
       2.834       3.470       0.636       0.200       3.179    B|218:O(GLU)=B|219:CB(THR)
       2.909       3.540       0.631       0.200       3.155    B|122:CB=CE (LYS)
       2.947       3.570       0.623       0.200       3.116    A|86:CA(ASP)=A|87:CD(PRO)
       2.972       3.590       0.618       0.200       3.092    B|104:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             4.93                A|7:O (THR)          
             4.77                A|156:N (ASP)        
             4.67                B|156:N (ASP)        
             4.53                A|7:C (THR)          
             4.50                A|21:O (ILE)         
             4.01                A|204:CD1 (ILE)      
             3.98                B|204:CD1 (ILE)      
             3.64                A|21:CG2 (ILE)       
             3.54                A|21:CA (ILE)        
             3.14                A|21:CG1 (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)        
            95.87                A|35:CG (GLN)        
            95.87                B|35:CG (GLN)        
            93.84                B|154:CG2 (THR)      
            93.84                A|154:CG2 (THR)      
            91.96                B|31:CD2 (LEU)       
            91.96                A|31:CD2 (LEU)       
            89.66                A|260:CG (MET)       
            89.66                B|260:CG (MET)       
            88.97                A|28:CD1 (LEU)       
            88.97                B|28:CD1 (LEU)       
            88.94                B|104:CD1 (LEU)      
            88.94                A|104:CD1 (LEU)      
            87.95                A|177:OE1 (GLN)      
            87.95                B|177:OE1 (GLN)      
            87.07                A|154:OG1 (THR)      
            87.07                B|154:OG1 (THR)      
            86.56                B|260:CE (MET)       
            86.56                A|260:CE (MET)       
            86.41                B|22:CG (LYS)        
            86.41                A|22:CG (LYS)        
            86.02                B|177:NE2 (GLN)      
            86.02                A|177:NE2 (GLN)      
            84.89                B|104:CD2 (LEU)      
            84.89                A|104:CD2 (LEU)      
            84.87                B|230:CE (LYS)       
            84.87                A|230:CE (LYS)       
            83.82                B|26:OE2 (GLU)       
            83.82                A|26:OE2 (GLU)       
            82.71                B|28:CD2 (LEU)       
            82.71                A|28:CD2 (LEU)       
            82.19                A|230:CD (LYS)       
            82.19                B|230:CD (LYS)       
            82.11                A|31:CD1 (LEU)       
            82.11                B|31:CD1 (LEU)       
            81.61                B|116:NE2 (GLN)      
            81.61                A|116:NE2 (GLN)      
            80.40                B|234:CG (LYS)       
            80.40                A|234:CG (LYS)       
            79.92                A|26:OE1 (GLU)       
            79.92                B|26:OE1 (GLU)       
            78.97                A|116:OE1 (GLN)      
            78.97                B|116:OE1 (GLN)      
            78.19                B|35:OE1 (GLN)       
            78.19                A|35:OE1 (GLN)       
            77.80                B|9:CG (ARG)         
            77.80                A|9:CG (ARG)         
            76.69                B|120:OD2 (ASP)      
            76.69                A|120:OD2 (ASP)      
            75.69                A|9:CD (ARG)         
            75.69                B|9:CD (ARG)         
            74.16                A|230:NZ (LYS)       
            74.16                B|230:NZ (LYS)       
            73.84                B|35:NE2 (GLN)       
            73.84                A|35:NE2 (GLN)       
            73.15                A|120:OD1 (ASP)      
            73.15                B|120:OD1 (ASP)      
            72.66                A|234:CD (LYS)       
            72.66                B|234:CD (LYS)       
            69.22                B|230:CG (LYS)       
            69.22                A|230:CG (LYS)       
            68.56                B|23:CE1 (TYR)       
            68.56                A|23:CE1 (TYR)       
            67.35                B|234:CE (LYS)       
            67.35                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.421
         9.5     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.5     A|10:C(PRO)         
         7.4     A|186:C(HIS)        
         7.0     B|155:C(TRP)        
         6.8     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.6     B|215:CB(LEU)       
         6.5     A|187:CD(PRO)       
         6.5     A|87:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.4     A|187:CA(PRO)       
         6.3     A|187:N(PRO)        
         6.2     A|86:O(ASP)         
         6.1     A|86:N(ASP)         
         5.9     B|187:CA(PRO)       
         5.9     B|215:CA(LEU)       
         5.8     A|10:CA(PRO)        
         5.6     B|222:O(PHE)        
         5.6     A|85:C(ASN)         
         5.5     B|186:CA(HIS)       
         5.5     B|10:CA(PRO)        
         5.4     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.1     A|185:C(THR)        
         5.1     A|87:CA(PRO)        
         5.0     A|11:C(PRO)         
         5.0     A|187:C(PRO)        
         4.9     B|156:N(ASP)        
         4.8     A|11:CA(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.7     A|217:O(GLU)        
         4.6     B|12:CA(LEU)        
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|185:O(THR)        
         4.5     A|89:O(GLU)         
         4.4     A|84:C(VAL)         
         4.4     A|9:CA(ARG)         
         4.4     B|86:N(ASP)         
         4.3     B|11:CA(PRO)        
         4.3     B|11:C(PRO)         
         4.3     B|85:CA(ASN)        
         4.3     B|89:CA(GLU)        
         4.3     B|104:CA(LEU)       
         4.3     B|186:C(HIS)        
         4.3     A|89:CB(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     B|20:CA(LEU)        
         4.2     A|90:CD(PRO)        
         4.2     B|122:N(LYS)        
         4.2     A|152:O(PRO)        
         4.2     A|58:CD1(LEU)       
         4.2     A|94:CB(GLU)        
         4.2     A|86:OD1(ASP)       
         4.1     B|222:C(PHE)        
         4.1     B|152:O(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     A|86:C(ASP)         
         4.1     A|84:CA(VAL)        
         4.1     B|122:CB(LYS)       
         4.1     B|155:CA(TRP)       
         4.1     B|9:O(ARG)          
         4.0     A|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     A|11:N(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     A|58:CA(LEU)        
         4.0     A|215:CD2(LEU)      
         4.0     A|186:N(HIS)        
         4.0     A|207:CG2(ILE)      
         4.0     A|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     B|28:CD2(LEU)       
         3.9     A|9:O(ARG)          
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.9     B|86:C(ASP)         
         3.9     B|90:CD(PRO)        
         3.9     A|89:CA(GLU)        
         3.9     B|218:N(GLU)        
         3.9     B|223:CB(MET)       
         3.9     B|187:N(PRO)        
         3.9     A|289:CA(LEU)       
         3.8     B|87:CA(PRO)        
         3.8     B|24:O(PHE)         
         3.8     A|131:CA(ASN)       
         3.8     B|84:C(VAL)         
         3.8     A|114:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     B|289:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     B|9:CA(ARG)         
         3.7     B|90:C(PRO)         
         3.7     A|154:CB(THR)       
         3.7     B|215:C(LEU)        
         3.7     A|99: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)
