 
 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       0.522      2571.11       0.545
     ANGL bond angles (degs)        6406       2.000        1.22       0.764      7484.99       1.168
     TORS split-harmonic tors       1049       0.000       23.04       1.472         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.04                  3120.95       2.975
     TRIG.onal planes (angs)         110       2.000      0.0078       0.388        33.04       0.300
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2004.90       3.010
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6771.50       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5095       4.000                             30659.24
     CHIRAL (gelly semiharmon)       584       5.000                                 8.44
     SIM similarity restraint for NCS and/or TARGET                               9349.24
     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                           2.90 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   135.08 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.223  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.627       1.506      -0.121       0.039      -3.102    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.083     121.700     -13.383       2.500      -5.353    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.399     111.000      11.601       2.700       4.296    A|86:N=CA=C (ASP)
     131.930     121.700     -10.230       2.500      -4.092    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.261     111.000      10.739       2.700       3.977    B|222:N=CA=C (PHE)
     100.691     111.000      10.309       2.700       3.818    B|218:N=CA=C (GLU)
     121.913     110.500     -11.413       3.000      -3.804    B|104:CD1=CG=CD2 (LEU)
     121.076     111.000     -10.076       2.700      -3.732    B|86:N=CA=C (ASP)
     130.980     121.700      -9.280       2.500      -3.712    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.751     121.700      -9.051       2.500      -3.621    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.749     121.700      -9.049       2.500      -3.619    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.606     121.700      -8.906       2.500      -3.562    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.348     115.300      -8.048       2.300      -3.499    B|215:CA=CB=CG (LEU)
     101.783     111.000       9.217       2.700       3.414    B|155:N=CA=C (TRP)
     130.198     121.700      -8.498       2.500      -3.399    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.111     111.000      -9.111       2.700      -3.375    A|239:N=CA=C (ASN)
     120.095     111.000      -9.095       2.700      -3.369    B|239:N=CA=C (ASN)
     120.856     112.100      -8.756       2.600      -3.368    A|87:N=CA=C (PRO)
     135.077     127.000      -8.077       2.400      -3.365    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     129.932     121.700      -8.232       2.500      -3.293    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     116.555     110.300      -6.255       1.900      -3.292    A|154:N=CA=CB (THR)
     119.125     113.600      -5.525       1.700      -3.250    A|186:CA=CB=CG (HIS)
     119.648     111.000      -8.648       2.700      -3.203    A|147:N=CA=C (LYS)
     119.643     111.000      -8.643       2.700      -3.201    B|292:N=CA=C (ARG)
     119.579     111.000      -8.579       2.700      -3.178    B|122:N=CA=C (LYS)
     102.504     111.000       8.496       2.700       3.147    A|93:N=CA=C (LEU)
     118.293     111.700      -6.593       2.100      -3.140    A|87:CB=CA=C (PRO)
     119.420     111.000      -8.420       2.700      -3.118    A|292:N=CA=C (ARG)
     116.205     110.600      -5.605       1.800      -3.114    B|156:N=CA=CB (ASP)
     119.904     111.600      -8.304       2.700      -3.076    B|185:CB=CA=C (THR)
     120.085     113.400      -6.685       2.200      -3.039    B|178:CA=CB=CG (GLU)
     102.872     111.000       8.128       2.700       3.010    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.591      90.000      86.409      20.000       4.320    B|81:CA=CB=CG=CD1 (PHE)
       8.878      90.000      81.122      20.000       4.056    B|53:CA=CB=CG=CD1 (TRP)
       9.507      90.000      80.493      20.000       4.025    A|81:CA=CB=CG=CD1 (PHE)
       9.684      90.000      80.316      20.000       4.016    A|53:CA=CB=CG=CD1 (TRP)
    -119.887     -60.000      59.887      15.000       3.992    B|60:N=CA=CB=CG (MET)
    -119.790     -60.000      59.790      15.000       3.986    A|122:N=CA=CB=CG (LYS)
     120.317     180.000      59.683      15.000       3.979    B|201:CG=CD=CE=NZ (LYS)
    -119.408     -60.000      59.408      15.000       3.961    A|60:N=CA=CB=CG (MET)
     119.209      60.000     -59.209      15.000      -3.947    B|223:CB=CG=SD=CE (MET)
     121.674     180.000      58.326      15.000       3.888    A|201:CG=CD=CE=NZ (LYS)
      12.459      90.000      77.541      20.000       3.877    A|139:CA=CB=CG=CD1 (TYR)
      13.080      90.000      76.920      20.000       3.846    B|139:CA=CB=CG=CD1 (TYR)
    -122.326    -180.000     -57.674      15.000      -3.845    B|31:N=CA=CB=CG (LEU)
    -123.490    -180.000     -56.510      15.000      -3.767    B|94:N=CA=CB=CG (GLU)
     123.727     180.000      56.273      15.000       3.752    A|289:CA=CB=CG=CD2 (LEU)
    -123.755    -180.000     -56.245      15.000      -3.750    B|242:N=CA=CB=CG2 (THR)
    -116.242     -60.000      56.242      15.000       3.749    B|208:N=CA=CB=CG (LEU)
     123.816     180.000      56.184      15.000       3.746    B|289:CA=CB=CG=CD2 (LEU)
    -115.766     -60.000      55.766      15.000       3.718    B|58:CA=CB=CG=CD2 (LEU)
    -124.234    -180.000     -55.766      15.000      -3.718    A|31:N=CA=CB=CG (LEU)
     125.150     180.000      54.850      15.000       3.657    A|58:CA=CB=CG=CD2 (LEU)
       5.155      60.000      54.845      15.000       3.656    B|215:N=CA=CB=CG (LEU)
     125.478     180.000      54.522      15.000       3.635    B|220:CA=CB=CG=SD (MET)
    -125.503    -180.000     -54.497      15.000      -3.633    B|287:N=CA=CB=SG (CYS)
    -125.680    -180.000     -54.320      15.000      -3.621    B|20:N=CA=CB=CG (LEU)
    -126.201    -180.000     -53.799      15.000      -3.587    A|287:N=CA=CB=SG (CYS)
    -126.250    -180.000     -53.750      15.000      -3.583    A|275:CA=CB=CG=CD (ARG)
    -126.317    -180.000     -53.683      15.000      -3.579    B|275:CA=CB=CG=CD (ARG)
     113.154      60.000     -53.154      15.000      -3.544    A|22:CB=CG=CD=CE (LYS)
    -112.839     -60.000      52.839      15.000       3.523    A|206:CB=CG=CD=CE (LYS)
    -127.754    -180.000     -52.246      15.000      -3.483    A|93:CA=CB=CG=CD2 (LEU)
     127.872     180.000      52.128      15.000       3.475    A|111:CA=CB=CG=CD2 (LEU)
    -112.052     -60.000      52.052      15.000       3.470    B|206:CB=CG=CD=CE (LYS)
     127.960     180.000      52.040      15.000       3.469    B|111:CA=CB=CG=CD2 (LEU)
     128.960     180.000      51.040      15.000       3.403    A|16:CG=CD=CE=NZ (LYS)
    -110.834     -60.000      50.834      15.000       3.389    A|220:N=CA=CB=CG (MET)
    -110.703     -60.000      50.703      15.000       3.380    A|58:N=CA=CB=CG (LEU)
     110.392      60.000     -50.392      15.000      -3.359    A|94:CA=CB=CG=CD (GLU)
     129.611     180.000      50.389      15.000       3.359    B|104:CA=CB=CG=CD2 (LEU)
    -108.983     -60.000      48.983      15.000       3.266    B|58:N=CA=CB=CG (LEU)
    -131.394    -180.000     -48.606      15.000      -3.240    A|12:N=CA=CB=CG (LEU)
    -131.932    -180.000     -48.068      15.000      -3.205    B|260:N=CA=CB=CG (MET)
     -12.179     -60.000     -47.821      15.000      -3.188    B|72:N=CA=CB=CG (ARG)
    -107.776     -60.000      47.776      15.000       3.185    A|122:CB=CG=CD=CE (LYS)
    -132.360    -180.000     -47.640      15.000      -3.176    A|186:N=CA=CB=CG (HIS)
     107.201      60.000     -47.201      15.000      -3.147    A|122:CA=CB=CG=CD (LYS)
    -132.976    -180.000     -47.024      15.000      -3.135    B|9:N=CA=CB=CG (ARG)
    -106.872     -60.000      46.872      15.000       3.125    A|209:N=CA=CB=CG (GLU)
    -106.233     -60.000      46.233      15.000       3.082    B|209:N=CA=CB=CG (GLU)
    -133.823    -180.000     -46.177      15.000      -3.078    A|292:N=CA=CB=CG (ARG)
    -134.114    -180.000     -45.886      15.000      -3.059    B|292:N=CA=CB=CG (ARG)
    -134.245    -180.000     -45.755      15.000      -3.050    A|182:CA=CB=CG=CD2 (LEU)
    -134.342    -180.000     -45.658      15.000      -3.044    A|289:N=CA=CB=CG (LEU)
    -134.421    -180.000     -45.579      15.000      -3.039    A|7:N=CA=CB=CG2 (THR)
    -134.480    -180.000     -45.520      15.000      -3.035    B|289:N=CA=CB=CG (LEU)
    -134.601    -180.000     -45.399      15.000      -3.027    A|106:CA=CB=CG=CD (LYS)
    -134.626    -180.000     -45.374      15.000      -3.025    B|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.066       0.020       3.290    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.101    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
       2.699       3.460       0.761       0.200       3.805    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.115       3.870       0.755       0.200       3.773    B|215:CB(LEU)=B|216:CA(PRO)
       2.879       3.590       0.711       0.200       3.555    A|111:CA=CD1 (LEU)
       2.753       3.460       0.707       0.200       3.535    B|24:O(PHE)=B|28:CD2(LEU)
       2.887       3.590       0.703       0.200       3.515    B|111:CA=CD1 (LEU)
       2.910       3.590       0.680       0.200       3.402    B|31:CA=CD2 (LEU)
       2.917       3.590       0.673       0.200       3.364    A|58:CA=CD1 (LEU)
       2.770       3.440       0.670       0.200       3.352    A|217:O(GLU)=A|218:CB(GLU)
       2.770       3.440       0.670       0.200       3.348    A|93:O(LEU)=A|94:CB(GLU)
       2.931       3.590       0.659       0.200       3.294    A|289:CA=CD1 (LEU)
       2.615       3.270       0.655       0.200       3.275    A|86:O(ASP)=A|87:C(PRO)
       2.936       3.590       0.654       0.200       3.268    B|289:CA=CD1 (LEU)
       2.566       3.190       0.624       0.200       3.121    A|186:O(HIS)=A|187:CD(PRO)
       2.847       3.470       0.623       0.200       3.114    B|218:O(GLU)=B|219:CB(THR)
       2.976       3.590       0.614       0.200       3.069    B|104:CA=CD1 (LEU)
       2.956       3.570       0.614       0.200       3.068    A|86:CA(ASP)=A|87:CD(PRO)
       2.932       3.540       0.608       0.200       3.038    B|122:CB=CE (LYS)
       2.833       3.440       0.607       0.200       3.036    B|222:O(PHE)=B|223:CB(MET)
 

  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)
             5.24                A|7:O (THR)          
             4.95                A|21:O (ILE)         
             4.83                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             4.65                A|7:C (THR)          
             3.59                A|21:CG2 (ILE)       
             3.46                A|21:CA (ILE)        
             3.24                A|21:CG1 (ILE)       
             3.13                A|21:C (ILE)         
             3.08                A|80:O (PRO)         
             3.07                B|80:O (PRO)         
 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)        
            95.51                B|35:CG (GLN)        
            95.51                A|35:CG (GLN)        
            93.39                A|154:CG2 (THR)      
            93.39                B|154:CG2 (THR)      
            91.23                B|31:CD2 (LEU)       
            91.23                A|31:CD2 (LEU)       
            89.91                A|154:OG1 (THR)      
            89.91                B|154:OG1 (THR)      
            89.52                A|260:CG (MET)       
            89.52                B|260:CG (MET)       
            89.03                A|104:CD1 (LEU)      
            89.03                B|104:CD1 (LEU)      
            88.02                A|177:OE1 (GLN)      
            88.02                B|177:OE1 (GLN)      
            87.04                B|22:CG (LYS)        
            87.04                A|22:CG (LYS)        
            86.96                A|28:CD1 (LEU)       
            86.96                B|28:CD1 (LEU)       
            86.19                A|260:CE (MET)       
            86.19                B|260:CE (MET)       
            86.13                A|177:NE2 (GLN)      
            86.13                B|177:NE2 (GLN)      
            84.52                A|104:CD2 (LEU)      
            84.52                B|104:CD2 (LEU)      
            84.28                B|230:CE (LYS)       
            84.28                A|230:CE (LYS)       
            84.26                B|26:OE2 (GLU)       
            84.26                A|26:OE2 (GLU)       
            83.17                B|28:CD2 (LEU)       
            83.17                A|28:CD2 (LEU)       
            82.01                A|116:NE2 (GLN)      
            82.01                B|116:NE2 (GLN)      
            81.71                B|230:CD (LYS)       
            81.71                A|230:CD (LYS)       
            80.91                A|31:CD1 (LEU)       
            80.91                B|31:CD1 (LEU)       
            80.23                A|26:OE1 (GLU)       
            80.23                B|26:OE1 (GLU)       
            78.48                B|35:OE1 (GLN)       
            78.48                A|35:OE1 (GLN)       
            77.67                A|9:CG (ARG)         
            77.67                B|9:CG (ARG)         
            77.55                A|116:OE1 (GLN)      
            77.55                B|116:OE1 (GLN)      
            76.92                A|9:CD (ARG)         
            76.92                B|9:CD (ARG)         
            76.58                A|234:CG (LYS)       
            76.58                B|234:CG (LYS)       
            75.66                A|120:OD2 (ASP)      
            75.66                B|120:OD2 (ASP)      
            73.46                A|35:NE2 (GLN)       
            73.46                B|35:NE2 (GLN)       
            73.41                B|230:NZ (LYS)       
            73.41                A|230:NZ (LYS)       
            72.65                B|120:OD1 (ASP)      
            72.65                A|120:OD1 (ASP)      
            67.98                B|234:CE (LYS)       
            67.98                A|234:CE (LYS)       
            67.97                B|23:CE1 (TYR)       
            67.97                A|23:CE1 (TYR)       
            67.74                A|234:CD (LYS)       
            67.74                B|234:CD (LYS)       
            64.86                B|230:CG (LYS)       
            64.86                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.369
         7.8     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.1     A|186:O(HIS)        
         7.0     B|155:C(TRP)        
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.2     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         6.0     A|86:O(ASP)         
         5.9     A|86:N(ASP)         
         5.8     A|10:CA(PRO)        
         5.8     A|87:C(PRO)         
         5.7     A|187:CD(PRO)       
         5.7     B|187:CA(PRO)       
         5.6     B|215:CA(LEU)       
         5.6     A|186:C(HIS)        
         5.5     A|85:C(ASN)         
         5.3     B|10:CA(PRO)        
         5.3     A|187:N(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.1     B|222:O(PHE)        
         5.1     B|186:CA(HIS)       
         5.1     B|86:CA(ASP)        
         5.0     A|90:CD(PRO)        
         5.0     A|11:CA(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.8     B|156:CA(ASP)       
         4.8     A|187:C(PRO)        
         4.8     A|89:O(GLU)         
         4.7     A|87:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     B|104:CD1(LEU)      
         4.4     B|86:N(ASP)         
         4.4     A|215:CD2(LEU)      
         4.4     B|11:CA(PRO)        
         4.4     B|11:C(PRO)         
         4.4     B|104:CA(LEU)       
         4.4     B|216:CA(PRO)       
         4.4     A|89:CB(GLU)        
         4.3     A|86:C(ASP)         
         4.3     A|152:O(PRO)        
         4.3     B|12:CA(LEU)        
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.2     B|152:O(PRO)        
         4.2     A|89:CA(GLU)        
         4.2     A|11:N(PRO)         
         4.2     A|9:CA(ARG)         
         4.2     B|20:CA(LEU)        
         4.2     B|85:CA(ASN)        
         4.1     B|122:N(LYS)        
         4.1     B|111:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     B|87:CA(PRO)        
         4.1     B|28:CD2(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     A|94:CB(GLU)        
         4.1     B|24:O(PHE)         
         4.1     A|218:CB(GLU)       
         4.1     A|111:CA(LEU)       
         4.0     A|81:CA(PHE)        
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         4.0     A|46:O(TYR)         
         4.0     B|90:C(PRO)         
         3.9     A|9:O(ARG)          
         3.9     B|84:C(VAL)         
         3.9     B|222:C(PHE)        
         3.9     A|289:CA(LEU)       
         3.9     B|122:CB(LYS)       
         3.9     A|205:OE1(GLN)      
         3.9     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     B|186:C(HIS)        
         3.8     A|185:O(THR)        
         3.8     A|185:C(THR)        
         3.8     B|9:O(ARG)          
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     B|218:N(GLU)        
         3.8     A|99:CA(THR)        
         3.8     A|89:C(GLU)         
         3.8     A|154:CA(THR)       
         3.7     B|90:CD(PRO)        
         3.7     B|187:N(PRO)        
         3.7     B|86:C(ASP)         
         3.7     A|58:CD1(LEU)       
         3.7     B|178:CB(GLU)       
         3.7     A|154:CB(THR)       
         3.6     B|219:CB(THR)       
         3.6     B|292:CA(ARG)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
