 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.539      2741.58       0.581
     ANGL bond angles (degs)        6406       2.000        1.28       0.801      8229.49       1.285
     TORS split-harmonic tors       1049       0.000       23.20       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3178.40       3.030
     TRIG.onal planes (angs)         110       2.000      0.0091       0.455        45.49       0.414
     PLAN general plane (angs)       666       5.000      0.0167       0.837      2330.21       3.499
     BCORrelations (angs*2)         4718      20.000       1.610       0.275      7122.59       1.510
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5125       4.000                             32612.03
     CHIRAL (gelly semiharmon)       584       5.000                                14.69
     SIM similarity restraint for NCS and/or TARGET                               5986.34
     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                           3.10 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         3 bond angles.  Worst is     6.0 sigs    94.90 degs A|186:N=CA=C (HIS)

 Weighted rms      0.0106         1.283  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.654       1.506      -0.148       0.039      -3.787    A|187:CB=CG (PRO)
       1.674       1.495      -0.179       0.050      -3.588    B|90:CB=CG (PRO)
       1.414       1.336      -0.078       0.023      -3.378    A|185:C(THR)=A|186:N(HIS)
       1.586       1.524      -0.062       0.020      -3.093    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.904     111.000      16.096       2.700       5.962    A|186:N=CA=C (HIS)
     135.279     121.700     -13.579       2.500      -5.432    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     135.086     121.700     -13.386       2.500      -5.354    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.587     111.000      13.413       2.700       4.968    B|222:N=CA=C (PHE)
      97.716     111.000      13.284       2.700       4.920    B|218:N=CA=C (GLU)
     133.421     121.700     -11.721       2.500      -4.689    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.618     111.000      12.382       2.700       4.586    A|86:N=CA=C (ASP)
     129.879     117.100     -12.779       2.800      -4.564    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     137.492     127.000     -10.492       2.400      -4.372    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     129.039     117.100     -11.939       2.800      -4.264    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.408     119.300      -6.108       1.500      -4.072    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     113.409     121.100       7.691       1.900       4.048    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.886     111.000     -10.886       2.700      -4.032    B|86:N=CA=C (ASP)
     112.044     120.600       8.556       2.200       3.889    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     122.205     112.100     -10.105       2.600      -3.886    A|87:N=CA=C (PRO)
     131.316     121.700      -9.616       2.500      -3.846    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.123     121.700      -9.423       2.500      -3.769    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.066     121.700      -9.366       2.500      -3.746    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     100.897     111.000      10.103       2.700       3.742    B|155:N=CA=C (TRP)
     101.439     111.000       9.561       2.700       3.541    A|93:N=CA=C (LEU)
     130.538     121.700      -8.838       2.500      -3.535    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.870     110.200      -6.670       1.900      -3.510    B|215:CB=CA=C (LEU)
     120.427     111.000      -9.427       2.700      -3.492    B|122:N=CA=C (LYS)
     121.744     113.100      -8.644       2.500      -3.458    B|88:N=CA=C (GLY)
     130.272     121.700      -8.572       2.500      -3.429    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.713     110.600      -6.113       1.800      -3.396    B|89:N=CA=CB (GLU)
     120.668     110.500     -10.168       3.000      -3.389    B|104:CD1=CG=CD2 (LEU)
     120.854     113.400      -7.454       2.200      -3.388    B|178:CA=CB=CG (GLU)
     113.024     120.100       7.076       2.100       3.370    B|215:CA=C=O (LEU)
     116.585     110.600      -5.985       1.800      -3.325    A|9:N=CA=CB (ARG)
     119.960     111.000      -8.960       2.700      -3.319    B|239:N=CA=C (ASN)
     119.960     111.000      -8.960       2.700      -3.319    A|239:N=CA=C (ASN)
     119.907     111.000      -8.907       2.700      -3.299    A|147:N=CA=C (LYS)
      99.008     102.600       3.592       1.100       3.266    A|187:N=CA=CB (PRO)
     119.768     111.000      -8.768       2.700      -3.248    B|186:N=CA=C (HIS)
     116.367     110.300      -6.067       1.900      -3.193    A|154:N=CA=CB (THR)
     103.906     112.100       8.194       2.600       3.152    A|216:N=CA=C (PRO)
     116.702     110.400      -6.302       2.000      -3.151    B|217:CB=CA=C (GLU)
     119.439     111.000      -8.439       2.700      -3.125    B|147:N=CA=C (LYS)
     104.282     110.400       6.118       2.000       3.059    B|178:CB=CA=C (GLU)
     116.085     110.600      -5.485       1.800      -3.047    B|9:N=CA=CB (ARG)
     119.827     111.600      -8.227       2.700      -3.047    B|185:CB=CA=C (THR)
     129.302     121.700      -7.602       2.500      -3.041    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.158     111.800      -6.358       2.100      -3.028    B|184:CG=CD=NE (ARG)
     102.865     111.000       8.135       2.700       3.013    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.743      90.000      87.257      20.000       4.363    B|81:CA=CB=CG=CD1 (PHE)
       8.579      90.000      81.421      20.000       4.071    B|53:CA=CB=CG=CD1 (TRP)
       8.802      90.000      81.198      20.000       4.060    A|81:CA=CB=CG=CD1 (PHE)
       9.229      90.000      80.771      20.000       4.039    A|53:CA=CB=CG=CD1 (TRP)
      -0.128     -60.000     -59.872      15.000      -3.991    B|12:CA=CB=CG=CD2 (LEU)
     119.734      60.000     -59.734      15.000      -3.982    B|220:CA=CB=CG=SD (MET)
    -118.919     -60.000      58.919      15.000       3.928    A|230:N=CA=CB=CG (LYS)
    -121.486    -180.000     -58.514      15.000      -3.901    A|60:N=CA=CB=CG (MET)
    -118.431     -60.000      58.431      15.000       3.895    A|220:N=CA=CB=CG (MET)
      12.419      90.000      77.581      20.000       3.879    A|139:CA=CB=CG=CD1 (TYR)
    -122.035    -180.000     -57.965      15.000      -3.864    B|208:N=CA=CB=CG (LEU)
    -122.154    -180.000     -57.846      15.000      -3.856    B|60:N=CA=CB=CG (MET)
      12.883      90.000      77.117      20.000       3.856    B|139:CA=CB=CG=CD1 (TYR)
    -123.116    -180.000     -56.884      15.000      -3.792    B|287:N=CA=CB=SG (CYS)
     123.586     180.000      56.414      15.000       3.761    B|104:CA=CB=CG=CD2 (LEU)
     116.352      60.000     -56.352      15.000      -3.757    B|217:CA=CB=CG=CD (GLU)
    -124.283    -180.000     -55.717      15.000      -3.714    A|287:N=CA=CB=SG (CYS)
     124.443     180.000      55.557      15.000       3.704    A|122:CA=CB=CG=CD (LYS)
    -124.773    -180.000     -55.227      15.000      -3.682    A|106:CA=CB=CG=CD (LYS)
    -125.110    -180.000     -54.890      15.000      -3.659    B|22:CG=CD=CE=NZ (LYS)
     114.338      60.000     -54.338      15.000      -3.623    B|289:CA=CB=CG=CD2 (LEU)
     114.242      60.000     -54.242      15.000      -3.616    A|289:CA=CB=CG=CD2 (LEU)
    -113.464     -60.000      53.464      15.000       3.564    A|206:CB=CG=CD=CE (LYS)
    -127.085    -180.000     -52.915      15.000      -3.528    B|9:N=CA=CB=CG (ARG)
    -112.907     -60.000      52.907      15.000       3.527    A|93:CA=CB=CG=CD2 (LEU)
    -127.192    -180.000     -52.808      15.000      -3.521    B|242:N=CA=CB=CG2 (THR)
    -127.226    -180.000     -52.774      15.000      -3.518    A|289:N=CA=CB=CG (LEU)
    -127.298    -180.000     -52.702      15.000      -3.513    B|289:N=CA=CB=CG (LEU)
    -112.493     -60.000      52.493      15.000       3.500    B|206:CB=CG=CD=CE (LYS)
    -127.866    -180.000     -52.134      15.000      -3.476    B|184:CB=CG=CD=NE (ARG)
     111.884      60.000     -51.884      15.000      -3.459    B|154:N=CA=CB=CG2 (THR)
     128.385     180.000      51.615      15.000       3.441    A|94:CA=CB=CG=CD (GLU)
     128.890     180.000      51.110      15.000       3.407    A|16:CG=CD=CE=NZ (LYS)
    -128.922    -180.000     -51.078      15.000      -3.405    B|20:N=CA=CB=CG (LEU)
     129.081     180.000      50.919      15.000       3.395    A|111:CA=CB=CG=CD2 (LEU)
     129.834     180.000      50.166      15.000       3.344    B|111:CA=CB=CG=CD2 (LEU)
    -129.856    -180.000     -50.144      15.000      -3.343    A|275:CA=CB=CG=CD (ARG)
    -130.120    -180.000     -49.880      15.000      -3.325    B|275:CA=CB=CG=CD (ARG)
    -130.161    -180.000     -49.839      15.000      -3.323    B|58:N=CA=CB=CG (LEU)
    -109.420     -60.000      49.420      15.000       3.295    A|184:CB=CG=CD=NE (ARG)
      11.260      60.000      48.740      15.000       3.249    B|215:N=CA=CB=CG (LEU)
    -131.474    -180.000     -48.526      15.000      -3.235    A|12:N=CA=CB=CG (LEU)
    -108.310     -60.000      48.310      15.000       3.221    B|181:N=CA=CB=CG (GLU)
    -107.926     -60.000      47.926      15.000       3.195    B|31:N=CA=CB=CG (LEU)
    -132.174    -180.000     -47.826      15.000      -3.188    A|186:N=CA=CB=CG (HIS)
    -132.562    -180.000     -47.438      15.000      -3.163    B|260:N=CA=CB=CG (MET)
    -132.565    -180.000     -47.435      15.000      -3.162    B|247:CA=CB=CG=CD2 (LEU)
    -133.397    -180.000     -46.603      15.000      -3.107    A|184:N=CA=CB=CG (ARG)
    -133.886    -180.000     -46.114      15.000      -3.074    A|122:N=CA=CB=CG (LYS)
    -150.796     -90.000      60.796      20.000       3.040    A|186:CA=CB=CG=ND1 (HIS)
    -135.000    -180.000     -45.000      15.000      -3.000    A|31:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.095       0.020       4.770    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
       2.331       3.270       0.939       0.200       4.696    A|185:C(THR)=A|186:O(HIS)
       3.036       3.860       0.824       0.200       4.121    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.395       3.190       0.795       0.200       3.976    A|186:O(HIS)=A|187:CD(PRO)
       2.651       3.440       0.789       0.200       3.946    B|222:O(PHE)=B|223:CB(MET)
       2.731       3.520       0.789       0.200       3.944    B|184:CG=NH1 (ARG)
       3.109       3.870       0.761       0.200       3.805    B|215:CB(LEU)=B|216:CA(PRO)
       3.126       3.880       0.754       0.200       3.769    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.108       3.860       0.752       0.200       3.759    A|215:CD2(LEU)=A|220:CG(MET)
       2.851       3.590       0.739       0.200       3.693    B|111:CA=CD1 (LEU)
       2.854       3.590       0.736       0.200       3.681    A|111:CA=CD1 (LEU)
       2.735       3.460       0.725       0.200       3.625    B|185:O=CG2 (THR)
       2.827       3.540       0.713       0.200       3.564    B|122:CB=CE (LYS)
       2.732       3.440       0.708       0.200       3.542    A|93:O(LEU)=A|94:CB(GLU)
       2.873       3.570       0.697       0.200       3.487    B|18:CA(VAL)=B|19:CD(PRO)
       3.131       3.820       0.689       0.200       3.447    A|215:CD2(LEU)=A|220:SD(MET)
       2.863       3.550       0.687       0.200       3.437    B|86:N(ASP)=B|87:CA(PRO)
       2.584       3.270       0.686       0.200       3.431    A|216:C(PRO)=A|217:O(GLU)
       2.801       3.470       0.669       0.200       3.344    B|218:O(GLU)=B|219:CB(THR)
       3.178       3.840       0.662       0.200       3.312    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.380       3.040       0.660       0.200       3.302    A|216:O(PRO)=A|217:O(GLU)
       2.938       3.590       0.652       0.200       3.262    B|31:CA=CD2 (LEU)
       2.941       3.590       0.649       0.200       3.244    A|289:CA=CD1 (LEU)
       2.948       3.590       0.642       0.200       3.209    B|289:CA=CD1 (LEU)
       2.628       3.270       0.642       0.200       3.208    A|86:O(ASP)=A|87:C(PRO)
       2.930       3.570       0.640       0.200       3.200    A|86:CA(ASP)=A|87:CD(PRO)
       2.405       3.040       0.635       0.200       3.176    B|185:O(THR)=B|186:O(HIS)
       3.249       3.880       0.631       0.200       3.154    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.965       3.590       0.625       0.200       3.123    B|12:CA=CD2 (LEU)
       2.970       3.590       0.620       0.200       3.099    A|31:CA=CD1 (LEU)
       2.773       3.390       0.617       0.200       3.085    B|57:C=CG2 (ILE)
       2.203       2.820       0.617       0.200       3.084    A|217:O(GLU)=A|219:N(THR)
       2.975       3.590       0.615       0.200       3.073    B|104:CA=CD1 (LEU)
       2.985       3.590       0.605       0.200       3.027    B|208:CA=CD1 (LEU)
       2.987       3.590       0.603       0.200       3.017    A|247:CA=CD2 (LEU)
       2.968       3.570       0.602       0.200       3.012    B|109:CA(LEU)=B|110:CD(PRO)
       2.438       3.040       0.602       0.200       3.012    A|185:O(THR)=A|186:O(HIS)
 

  Have      0 atom centres with inverted chirality and 
            6 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)
             6.63                B|178:O (GLU)        
             5.52                B|207:CG1 (ILE)      
             5.28                A|183:OG (SER)       
             4.56                B|207:O (ILE)        
             4.50                A|156:N (ASP)        
             4.45                B|156:N (ASP)        
             4.39                B|207:CD1 (ILE)      
             4.17                B|178:CB (GLU)       
             4.04                A|7:C (THR)          
             4.02                A|7:O (THR)          
             3.78                A|183:CB (SER)       
             3.64                B|207:CB (ILE)       
             3.46                B|178:C (GLU)        
             3.22                B|92:CA (GLY)        
             3.01                B|207: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
            97.19                A|35:CG (GLN)        
            97.19                B|35:CG (GLN)        
            94.97                B|154:CG2 (THR)      
            94.97                A|154:CG2 (THR)      
            90.10                A|35:OE1 (GLN)       
            90.10                B|35:OE1 (GLN)       
            88.71                B|104:CD1 (LEU)      
            88.71                A|104:CD1 (LEU)      
            88.04                A|177:NE2 (GLN)      
            88.04                B|177:NE2 (GLN)      
            87.58                B|234:CD (LYS)       
            87.58                A|234:CD (LYS)       
            86.28                B|177:OE1 (GLN)      
            86.28                A|177:OE1 (GLN)      
            86.20                A|104:CD2 (LEU)      
            86.20                B|104:CD2 (LEU)      
            84.86                B|154:OG1 (THR)      
            84.86                A|154:OG1 (THR)      
            84.75                A|260:CG (MET)       
            84.75                B|260:CG (MET)       
            83.63                B|26:OE2 (GLU)       
            83.63                A|26:OE2 (GLU)       
            82.92                B|22:CG (LYS)        
            82.92                A|22:CG (LYS)        
            81.28                A|234:CG (LYS)       
            81.28                B|234:CG (LYS)       
            80.63                B|260:CE (MET)       
            80.63                A|260:CE (MET)       
            76.56                A|26:OE1 (GLU)       
            76.56                B|26:OE1 (GLU)       
            72.38                B|35:NE2 (GLN)       
            72.38                A|35:NE2 (GLN)       
            70.99                B|22:CD (LYS)        
            70.99                A|22:CD (LYS)        
            70.53                B|178:OE2 (GLU)      
            64.62                B|178:CD (GLU)       
            61.13                B|23:CE1 (TYR)       
            61.13                A|23:CE1 (TYR)       
            60.20                B|234:CE (LYS)       
            60.20                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.818
        14.7     A|186:O(HIS)        
        13.5     A|186:C(HIS)        
        11.0     A|217:O(GLU)        
        10.4     A|187:CD(PRO)       
         9.9     A|187:N(PRO)        
         9.9     A|186:CA(HIS)       
         8.9     A|86:CA(ASP)        
         8.7     A|185:C(THR)        
         8.3     A|215:CD2(LEU)      
         8.0     A|187:CA(PRO)       
         7.8     A|186:N(HIS)        
         7.4     A|86:N(ASP)         
         7.4     B|186:CA(HIS)       
         7.3     B|155:C(TRP)        
         7.2     B|215:CA(LEU)       
         7.0     B|222:O(PHE)        
         7.0     B|215:CB(LEU)       
         7.0     A|247:CD2(LEU)      
         6.8     B|187:CA(PRO)       
         6.8     A|85:C(ASN)         
         6.8     A|10:C(PRO)         
         6.7     B|186:C(HIS)        
         6.4     B|10:C(PRO)         
         6.3     A|90:CG(PRO)        
         6.3     A|109:CA(LEU)       
         6.3     A|87:CA(PRO)        
         6.2     A|89:CG(GLU)        
         6.1     B|86:CA(ASP)        
         6.0     A|86:O(ASP)         
         6.0     B|215:C(LEU)        
         6.0     A|87:CB(PRO)        
         5.9     B|187:N(PRO)        
         5.8     A|10:CA(PRO)        
         5.8     A|185:O(THR)        
         5.8     A|87:C(PRO)         
         5.6     B|86:N(ASP)         
         5.6     B|87:CA(PRO)        
         5.6     B|184:CG(ARG)       
         5.6     A|86:OD1(ASP)       
         5.5     A|93:O(LEU)         
         5.5     A|187:C(PRO)        
         5.4     B|185:O(THR)        
         5.3     B|10:CA(PRO)        
         5.3     A|94:CB(GLU)        
         5.2     A|11:C(PRO)         
         5.2     A|90:C(PRO)         
         5.1     B|90:CD(PRO)        
         5.1     A|9:CA(ARG)         
         5.0     B|223:CB(MET)       
         5.0     A|90:CA(PRO)        
         5.0     B|109:CA(LEU)       
         5.0     A|11:CA(PRO)        
         5.0     A|216:O(PRO)        
         4.9     A|58:CD2(LEU)       
         4.9     A|91:C(SER)         
         4.8     B|122:CB(LYS)       
         4.8     B|222:C(PHE)        
         4.8     B|12:CA(LEU)        
         4.8     B|216:CA(PRO)       
         4.8     B|243:CG1(VAL)      
         4.7     A|90:O(PRO)         
         4.7     A|91:O(SER)         
         4.7     B|156:N(ASP)        
         4.7     A|93:C(LEU)         
         4.7     B|9:CA(ARG)         
         4.7     B|104:CD1(LEU)      
         4.6     A|216:C(PRO)        
         4.6     A|219:N(THR)        
         4.5     A|218:C(GLU)        
         4.5     B|218:N(GLU)        
         4.5     B|186:O(HIS)        
         4.5     B|155:CA(TRP)       
         4.5     B|86:C(ASP)         
         4.5     B|156:CA(ASP)       
         4.4     B|89:CA(GLU)        
         4.4     B|90:CA(PRO)        
         4.3     B|186:N(HIS)        
         4.3     A|85:O(ASN)         
         4.3     B|85:CA(ASN)        
         4.3     B|218:O(GLU)        
         4.3     A|86:C(ASP)         
         4.3     B|9:O(ARG)          
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|187:CD(PRO)       
         4.2     B|101:CA(PRO)       
         4.2     A|11:N(PRO)         
         4.1     A|216:CD(PRO)       
         4.1     A|220:SD(MET)       
         4.1     B|111:CA(LEU)       
         4.1     A|207:CG2(ILE)      
         4.1     A|247:CA(LEU)       
         4.1     A|215:CA(LEU)       
         4.1     B|90:C(PRO)         
         4.1     B|122:N(LYS)        
         4.1     A|84:C(VAL)         
         4.0     B|219:CB(THR)       
         4.0     B|20:CA(LEU)        
         4.0     A|89:CB(GLU)        
         4.0     B|18:CA(VAL)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
