 
 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       0.524      2588.87       0.549
     ANGL bond angles (degs)        6406       2.000        1.23       0.766      7520.51       1.174
     TORS split-harmonic tors       1049       0.000       23.09       1.475         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.09                  3131.72       2.985
     TRIG.onal planes (angs)         110       2.000      0.0079       0.393        33.97       0.309
     PLAN general plane (angs)       666       5.000      0.0156       0.779      2022.20       3.036
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6776.95       1.436
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5099       4.000                             30735.20
     CHIRAL (gelly semiharmon)       584       5.000                                 8.01
     SIM similarity restraint for NCS and/or TARGET                               9399.78
     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                           2.92 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   135.13 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.226  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.628       1.506      -0.122       0.039      -3.134    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.130     121.700     -13.430       2.500      -5.372    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.271     111.000      11.729       2.700       4.344    A|86:N=CA=C (ASP)
      99.876     111.000      11.124       2.700       4.120    B|222:N=CA=C (PHE)
     131.719     121.700     -10.019       2.500      -4.008    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.373     111.000      10.627       2.700       3.936    B|218:N=CA=C (GLU)
     121.709     110.500     -11.209       3.000      -3.736    B|104:CD1=CG=CD2 (LEU)
     130.942     121.700      -9.242       2.500      -3.697    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.775     121.700      -9.075       2.500      -3.630    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.752     121.700      -9.052       2.500      -3.621    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.601     121.700      -8.901       2.500      -3.561    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.122     111.600      -9.522       2.700      -3.527    B|185:CB=CA=C (THR)
     120.373     111.000      -9.373       2.700      -3.472    B|86:N=CA=C (ASP)
     101.718     111.000       9.282       2.700       3.438    B|155:N=CA=C (TRP)
     120.237     111.000      -9.237       2.700      -3.421    A|239:N=CA=C (ASN)
     135.169     127.000      -8.169       2.400      -3.404    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.188     121.700      -8.488       2.500      -3.395    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.084     111.000      -9.084       2.700      -3.365    B|239:N=CA=C (ASN)
     122.995     115.300      -7.695       2.300      -3.346    B|215:CA=CB=CG (LEU)
     119.282     113.600      -5.682       1.700      -3.342    A|186:CA=CB=CG (HIS)
     120.770     112.100      -8.670       2.600      -3.334    A|87:N=CA=C (PRO)
     119.898     111.000      -8.898       2.700      -3.296    B|122:N=CA=C (LYS)
     119.841     111.000      -8.841       2.700      -3.275    A|147:N=CA=C (LYS)
     116.520     110.300      -6.220       1.900      -3.274    A|154:N=CA=CB (THR)
     126.222     117.100      -9.122       2.800      -3.258    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.825     121.700      -8.125       2.500      -3.250    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.265     111.000       8.735       2.700       3.235    A|93:N=CA=C (LEU)
     118.437     111.700      -6.737       2.100      -3.208    A|87:CB=CA=C (PRO)
     119.628     111.000      -8.628       2.700      -3.196    B|292:N=CA=C (ARG)
     119.428     111.000      -8.428       2.700      -3.121    A|292:N=CA=C (ARG)
     116.184     110.600      -5.584       1.800      -3.102    B|156:N=CA=CB (ASP)
     120.086     113.400      -6.686       2.200      -3.039    B|178:CA=CB=CG (GLU)
     102.873     111.000       8.127       2.700       3.010    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.356      90.000      86.644      20.000       4.332    B|81:CA=CB=CG=CD1 (PHE)
       8.807      90.000      81.193      20.000       4.060    B|53:CA=CB=CG=CD1 (TRP)
       9.047      90.000      80.953      20.000       4.048    A|81:CA=CB=CG=CD1 (PHE)
       9.669      90.000      80.331      20.000       4.017    A|53:CA=CB=CG=CD1 (TRP)
    -120.034    -180.000     -59.966      15.000      -3.998    B|58:CA=CB=CG=CD2 (LEU)
    -119.789     -60.000      59.789      15.000       3.986    B|60:N=CA=CB=CG (MET)
    -119.508     -60.000      59.508      15.000       3.967    A|60:N=CA=CB=CG (MET)
     118.772      60.000     -58.772      15.000      -3.918    A|201:CG=CD=CE=NZ (LYS)
    -121.230    -180.000     -58.770      15.000      -3.918    A|122:N=CA=CB=CG (LYS)
      12.542      90.000      77.458      20.000       3.873    A|139:CA=CB=CG=CD1 (TYR)
     122.027     180.000      57.973      15.000       3.865    B|223:CB=CG=SD=CE (MET)
     117.777      60.000     -57.777      15.000      -3.852    B|201:CG=CD=CE=NZ (LYS)
      13.192      90.000      76.808      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
    -122.582    -180.000     -57.418      15.000      -3.828    B|31:N=CA=CB=CG (LEU)
     122.781     180.000      57.219      15.000       3.815    A|289:CA=CB=CG=CD2 (LEU)
     122.791     180.000      57.209      15.000       3.814    B|289:CA=CB=CG=CD2 (LEU)
    -116.696     -60.000      56.696      15.000       3.780    B|208:N=CA=CB=CG (LEU)
    -123.859    -180.000     -56.141      15.000      -3.743    B|242:N=CA=CB=CG2 (THR)
    -124.574    -180.000     -55.426      15.000      -3.695    A|31:N=CA=CB=CG (LEU)
     124.810     180.000      55.190      15.000       3.679    B|220:CA=CB=CG=SD (MET)
    -125.020    -180.000     -54.980      15.000      -3.665    B|20:N=CA=CB=CG (LEU)
    -125.251    -180.000     -54.749      15.000      -3.650    B|287:N=CA=CB=SG (CYS)
    -125.568    -180.000     -54.432      15.000      -3.629    B|94:N=CA=CB=CG (GLU)
       5.631      60.000      54.369      15.000       3.625    B|215:N=CA=CB=CG (LEU)
    -125.789    -180.000     -54.211      15.000      -3.614    A|93:CA=CB=CG=CD2 (LEU)
    -126.043    -180.000     -53.957      15.000      -3.597    A|287:N=CA=CB=SG (CYS)
    -126.559    -180.000     -53.441      15.000      -3.563    B|275:CA=CB=CG=CD (ARG)
    -126.575    -180.000     -53.425      15.000      -3.562    A|275:CA=CB=CG=CD (ARG)
     113.068      60.000     -53.068      15.000      -3.538    A|94:CA=CB=CG=CD (GLU)
    -112.999     -60.000      52.999      15.000       3.533    A|220:N=CA=CB=CG (MET)
     112.489      60.000     -52.489      15.000      -3.499    A|22:CB=CG=CD=CE (LYS)
    -112.322     -60.000      52.322      15.000       3.488    A|58:N=CA=CB=CG (LEU)
     128.008     180.000      51.992      15.000       3.466    A|111:CA=CB=CG=CD2 (LEU)
    -111.898     -60.000      51.898      15.000       3.460    A|206:CB=CG=CD=CE (LYS)
     128.274     180.000      51.726      15.000       3.448    B|111:CA=CB=CG=CD2 (LEU)
     128.675     180.000      51.325      15.000       3.422    A|16:CG=CD=CE=NZ (LYS)
    -111.290     -60.000      51.290      15.000       3.419    B|206:CB=CG=CD=CE (LYS)
     128.986     180.000      51.014      15.000       3.401    B|104:CA=CB=CG=CD2 (LEU)
    -110.869     -60.000      50.869      15.000       3.391    B|58:N=CA=CB=CG (LEU)
     129.456     180.000      50.544      15.000       3.370    A|58:CA=CB=CG=CD2 (LEU)
     109.171      60.000     -49.171      15.000      -3.278    A|122:CA=CB=CG=CD (LYS)
    -130.839    -180.000     -49.161      15.000      -3.277    B|9:N=CA=CB=CG (ARG)
    -131.666    -180.000     -48.334      15.000      -3.222    A|12:N=CA=CB=CG (LEU)
    -131.927    -180.000     -48.073      15.000      -3.205    A|186:N=CA=CB=CG (HIS)
    -131.968    -180.000     -48.032      15.000      -3.202    B|260:N=CA=CB=CG (MET)
     -12.498     -60.000     -47.502      15.000      -3.167    B|72:N=CA=CB=CG (ARG)
      12.966      60.000      47.034      15.000       3.136    A|247:N=CA=CB=CG (LEU)
    -106.784     -60.000      46.784      15.000       3.119    A|209:N=CA=CB=CG (GLU)
    -106.647     -60.000      46.647      15.000       3.110    A|122:CB=CG=CD=CE (LYS)
    -106.353     -60.000      46.353      15.000       3.090    B|209:N=CA=CB=CG (GLU)
    -133.715    -180.000     -46.285      15.000      -3.086    A|289:N=CA=CB=CG (LEU)
    -133.744    -180.000     -46.256      15.000      -3.084    B|289:N=CA=CB=CG (LEU)
    -133.842    -180.000     -46.158      15.000      -3.077    A|106:CA=CB=CG=CD (LYS)
    -134.147    -180.000     -45.853      15.000      -3.057    A|182:CA=CB=CG=CD2 (LEU)
    -134.424    -180.000     -45.576      15.000      -3.038    A|292:N=CA=CB=CG (ARG)
    -134.596    -180.000     -45.404      15.000      -3.027    B|292:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.067       0.020       3.359    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.216    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
       3.119       3.870       0.751       0.200       3.753    B|215:CB(LEU)=B|216:CA(PRO)
       2.734       3.460       0.726       0.200       3.628    B|24:O(PHE)=B|28:CD2(LEU)
       2.881       3.590       0.709       0.200       3.544    A|111:CA=CD1 (LEU)
       2.884       3.590       0.706       0.200       3.528    B|111:CA=CD1 (LEU)
       2.907       3.590       0.683       0.200       3.415    A|58:CA=CD1 (LEU)
       2.910       3.590       0.680       0.200       3.399    B|31:CA=CD2 (LEU)
       2.790       3.460       0.670       0.200       3.350    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.772       3.440       0.668       0.200       3.339    A|93:O(LEU)=A|94:CB(GLU)
       2.606       3.270       0.664       0.200       3.321    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.285    A|289:CA=CD1 (LEU)
       2.787       3.440       0.653       0.200       3.267    A|217:O(GLU)=A|218:CB(GLU)
       2.937       3.590       0.653       0.200       3.263    B|289:CA=CD1 (LEU)
       2.548       3.190       0.642       0.200       3.208    A|186:O(HIS)=A|187:CD(PRO)
       2.843       3.470       0.627       0.200       3.134    B|218:O(GLU)=B|219:CB(THR)
       2.813       3.440       0.627       0.200       3.133    B|222:O(PHE)=B|223:CB(MET)
       2.971       3.590       0.619       0.200       3.095    B|104:CA=CD1 (LEU)
       2.651       3.270       0.619       0.200       3.093    A|185:C(THR)=A|186:O(HIS)
       2.952       3.570       0.618       0.200       3.091    A|86:CA(ASP)=A|87:CD(PRO)
       2.925       3.540       0.615       0.200       3.076    B|122:CB=CE (LYS)
       2.836       3.440       0.604       0.200       3.022    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  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)
             5.19                A|7:O (THR)          
             4.82                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             4.64                A|21:O (ILE)         
             4.56                A|7:C (THR)          
             3.64                A|21:CG2 (ILE)       
             3.59                A|21:CA (ILE)        
             3.42                A|21:CG1 (ILE)       
             3.09                A|21:C (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)        
            95.62                B|35:CG (GLN)        
            95.62                A|35:CG (GLN)        
            93.63                A|154:CG2 (THR)      
            93.63                B|154:CG2 (THR)      
            91.45                B|31:CD2 (LEU)       
            91.45                A|31:CD2 (LEU)       
            89.54                A|260:CG (MET)       
            89.54                B|260:CG (MET)       
            89.03                B|104:CD1 (LEU)      
            89.03                A|104:CD1 (LEU)      
            88.88                B|154:OG1 (THR)      
            88.88                A|154:OG1 (THR)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            87.01                A|28:CD1 (LEU)       
            87.01                B|28:CD1 (LEU)       
            86.79                B|22:CG (LYS)        
            86.79                A|22:CG (LYS)        
            86.27                B|260:CE (MET)       
            86.27                A|260:CE (MET)       
            86.09                A|177:NE2 (GLN)      
            86.09                B|177:NE2 (GLN)      
            84.46                B|230:CE (LYS)       
            84.46                A|230:CE (LYS)       
            84.36                A|104:CD2 (LEU)      
            84.36                B|104:CD2 (LEU)      
            84.03                A|26:OE2 (GLU)       
            84.03                B|26:OE2 (GLU)       
            83.22                B|28:CD2 (LEU)       
            83.22                A|28:CD2 (LEU)       
            82.09                A|116:NE2 (GLN)      
            82.09                B|116:NE2 (GLN)      
            81.91                A|230:CD (LYS)       
            81.91                B|230:CD (LYS)       
            81.31                A|31:CD1 (LEU)       
            81.31                B|31:CD1 (LEU)       
            80.20                A|26:OE1 (GLU)       
            80.20                B|26:OE1 (GLU)       
            78.11                A|234:CG (LYS)       
            78.11                B|234:CG (LYS)       
            78.08                B|35:OE1 (GLN)       
            78.08                A|35:OE1 (GLN)       
            77.85                B|116:OE1 (GLN)      
            77.85                A|116:OE1 (GLN)      
            77.49                A|9:CG (ARG)         
            77.49                B|9:CG (ARG)         
            76.57                B|120:OD2 (ASP)      
            76.57                A|120:OD2 (ASP)      
            76.28                A|9:CD (ARG)         
            76.28                B|9:CD (ARG)         
            73.78                A|230:NZ (LYS)       
            73.78                B|230:NZ (LYS)       
            73.68                B|35:NE2 (GLN)       
            73.68                A|35:NE2 (GLN)       
            72.59                B|120:OD1 (ASP)      
            72.59                A|120:OD1 (ASP)      
            68.66                A|234:CE (LYS)       
            68.66                B|234:CE (LYS)       
            68.63                A|234:CD (LYS)       
            68.63                B|234:CD (LYS)       
            68.30                B|23:CE1 (TYR)       
            68.30                A|23:CE1 (TYR)       
            66.91                A|230:CG (LYS)       
            66.91                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.395
         7.9     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.5     B|10:C(PRO)         
         6.4     A|186:CA(HIS)       
         6.4     A|109:CA(LEU)       
         6.3     B|215:CB(LEU)       
         6.2     A|187:CA(PRO)       
         6.1     A|186:C(HIS)        
         6.1     A|86:O(ASP)         
         6.0     A|87:C(PRO)         
         5.9     A|86:N(ASP)         
         5.9     A|187:CD(PRO)       
         5.9     A|10:CA(PRO)        
         5.9     B|215:CA(LEU)       
         5.8     B|187:CA(PRO)       
         5.6     A|187:N(PRO)        
         5.5     A|85:C(ASN)         
         5.3     B|10:CA(PRO)        
         5.3     B|186:CA(HIS)       
         5.3     B|222:O(PHE)        
         5.2     B|109:CA(LEU)       
         5.2     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.0     A|11:C(PRO)         
         5.0     A|187:C(PRO)        
         4.9     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|87:CA(PRO)        
         4.9     A|90:CD(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.5     B|104:CD1(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.5     A|46:CA(TYR)        
         4.4     B|11:C(PRO)         
         4.4     B|11:CA(PRO)        
         4.4     A|89:CB(GLU)        
         4.4     B|104:CA(LEU)       
         4.4     B|12:CA(LEU)        
         4.3     B|86:N(ASP)         
         4.3     B|28:CD2(LEU)       
         4.3     A|9:CA(ARG)         
         4.3     B|216:CA(PRO)       
         4.3     A|152:O(PRO)        
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.2     A|86:C(ASP)         
         4.2     B|122:N(LYS)        
         4.2     B|20:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     B|24:O(PHE)         
         4.2     B|152:O(PRO)        
         4.2     A|215:CD2(LEU)      
         4.1     A|185:C(THR)        
         4.1     B|85:CA(ASN)        
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     B|111:CA(LEU)       
         4.1     A|11:N(PRO)         
         4.1     A|94:CB(GLU)        
         4.0     A|111:CA(LEU)       
         4.0     B|9:O(ARG)          
         4.0     B|87:CA(PRO)        
         4.0     B|155:CA(TRP)       
         4.0     A|185:O(THR)        
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     B|222:C(PHE)        
         4.0     A|101:CA(PRO)       
         3.9     A|218:CB(GLU)       
         3.9     B|90:C(PRO)         
         3.9     A|46:O(TYR)         
         3.9     B|122:CB(LYS)       
         3.9     B|84:C(VAL)         
         3.9     A|289:CA(LEU)       
         3.9     A|58:CD1(LEU)       
         3.9     A|9:O(ARG)          
         3.8     B|90:CD(PRO)        
         3.8     B|218:N(GLU)        
         3.8     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     A|99:CA(THR)        
         3.8     A|131:C(ASN)        
         3.8     A|154:CA(THR)       
         3.8     A|114:CA(LEU)       
         3.8     A|89:C(GLU)         
         3.7     A|154:CB(THR)       
         3.7     B|219:CB(THR)       
         3.7     B|86:C(ASP)         
         3.6     A|86:OD1(ASP)       
         3.6     B|178:CB(GLU)       
         3.6     B|31:CA(LEU)        
         3.6     B|122:CA(LYS)       
         3.6     B|186:C(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
