 
 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       0.533      2676.38       0.567
     ANGL bond angles (degs)        6406       2.000        1.26       0.790      7997.34       1.248
     TORS split-harmonic tors       1049       0.000       23.35       1.492         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.35                  3190.72       3.042
     TRIG.onal planes (angs)         110       2.000      0.0088       0.438        42.16       0.383
     PLAN general plane (angs)       666       5.000      0.0160       0.802      2139.69       3.213
     BCORrelations (angs*2)         4718      20.000       1.568       0.268      6754.42       1.432
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             31328.18
     CHIRAL (gelly semiharmon)       584       5.000                                 8.52
     SIM similarity restraint for NCS and/or TARGET                              10367.79
     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                           2.99 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   135.21 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.264  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.667       1.506      -0.161       0.039      -4.119    A|187:CB=CG (PRO)
       1.586       1.524      -0.062       0.020      -3.099    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.209     121.700     -13.509       2.500      -5.404    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.760     121.700     -12.060       2.500      -4.824    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.655     111.000      12.345       2.700       4.572    B|222:N=CA=C (PHE)
      99.299     111.000      11.701       2.700       4.334    A|186:N=CA=C (HIS)
      99.479     111.000      11.521       2.700       4.267    A|86:N=CA=C (ASP)
      99.578     111.000      11.422       2.700       4.231    B|218:N=CA=C (GLU)
     136.777     127.000      -9.777       2.400      -4.074    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.775     121.700     -10.075       2.500      -4.030    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     121.985     111.600     -10.385       2.700      -3.846    B|185:CB=CA=C (THR)
     131.120     121.700      -9.420       2.500      -3.768    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.486     117.100     -10.386       2.800      -3.709    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.612     110.500     -11.112       3.000      -3.704    B|104:CD1=CG=CD2 (LEU)
     130.923     121.700      -9.223       2.500      -3.689    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.919     121.700      -9.219       2.500      -3.688    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.145     111.000       9.855       2.700       3.650    B|155:N=CA=C (TRP)
     130.773     121.700      -9.073       2.500      -3.629    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
      99.718     110.500      10.782       3.000       3.594    B|247:CD1=CG=CD2 (LEU)
     123.481     115.300      -8.181       2.300      -3.557    B|215:CA=CB=CG (LEU)
     114.440     121.100       6.660       1.900       3.505    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.279     121.700      -8.579       2.500      -3.432    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.769     111.000       9.231       2.700       3.419    A|93:N=CA=C (LEU)
     120.149     111.000      -9.149       2.700      -3.389    A|239:N=CA=C (ASN)
     120.141     111.000      -9.141       2.700      -3.385    B|239:N=CA=C (ASN)
     116.692     110.600      -6.092       1.800      -3.384    A|9:N=CA=CB (ARG)
     121.380     113.100      -8.280       2.500      -3.312    B|88:N=CA=C (GLY)
     119.934     111.000      -8.934       2.700      -3.309    A|147:N=CA=C (LYS)
     120.700     112.100      -8.600       2.600      -3.308    A|87:N=CA=C (PRO)
     126.347     117.100      -9.247       2.800      -3.302    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.896     111.000      -8.896       2.700      -3.295    B|86:N=CA=C (ASP)
     113.357     120.600       7.243       2.200       3.292    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.951     110.400      -6.551       2.000      -3.275    A|247:N=CA=CB (LEU)
     120.528     113.400      -7.128       2.200      -3.240    B|178:CA=CB=CG (GLU)
     116.406     110.300      -6.106       1.900      -3.214    A|154:N=CA=CB (THR)
     122.679     115.300      -7.379       2.300      -3.208    B|247:CA=CB=CG (LEU)
     118.404     111.700      -6.704       2.100      -3.192    A|87:CB=CA=C (PRO)
     102.406     111.000       8.594       2.700       3.183    B|223:N=CA=C (MET)
     119.551     111.000      -8.551       2.700      -3.167    B|122:N=CA=C (LYS)
     129.481     121.700      -7.781       2.500      -3.112    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.265     111.000      -5.265       1.700      -3.097    A|28:CB=CG=CD2 (LEU)
     116.503     110.400      -6.103       2.000      -3.051    B|89:CB=CA=C (GLU)
     104.315     110.400       6.085       2.000       3.042    B|178:CB=CA=C (GLU)
     119.201     111.000      -8.201       2.700      -3.037    B|292:N=CA=C (ARG)
     116.067     110.600      -5.467       1.800      -3.037    B|156:N=CA=CB (ASP)
     102.865     111.000       8.135       2.700       3.013    B|46:N=CA=C (TYR)
     120.009     113.400      -6.609       2.200      -3.004    B|85:CA=CB=CG (ASN)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.539      90.000      87.461      20.000       4.373    B|81:CA=CB=CG=CD1 (PHE)
       7.979      90.000      82.021      20.000       4.101    B|53:CA=CB=CG=CD1 (TRP)
       8.362      90.000      81.638      20.000       4.082    A|81:CA=CB=CG=CD1 (PHE)
       9.322      90.000      80.678      20.000       4.034    A|53:CA=CB=CG=CD1 (TRP)
    -120.003    -180.000     -59.997      15.000      -4.000    B|60:N=CA=CB=CG (MET)
      -0.540     -60.000     -59.460      15.000      -3.964    A|247:N=CA=CB=CG (LEU)
    -119.460     -60.000      59.460      15.000       3.964    A|60:N=CA=CB=CG (MET)
    -120.595    -180.000     -59.405      15.000      -3.960    A|220:N=CA=CB=CG (MET)
     120.784     180.000      59.216      15.000       3.948    B|220:CA=CB=CG=SD (MET)
    -120.791    -180.000     -59.209      15.000      -3.947    B|58:N=CA=CB=CG (LEU)
      11.971      90.000      78.029      20.000       3.901    A|139:CA=CB=CG=CD1 (TYR)
     118.449      60.000     -58.449      15.000      -3.897    B|289:CA=CB=CG=CD2 (LEU)
     118.311      60.000     -58.311      15.000      -3.887    A|289:CA=CB=CG=CD2 (LEU)
    -121.990    -180.000     -58.010      15.000      -3.867    B|31:N=CA=CB=CG (LEU)
      12.728      90.000      77.272      20.000       3.864    B|139:CA=CB=CG=CD1 (TYR)
    -117.444     -60.000      57.444      15.000       3.830    B|208:N=CA=CB=CG (LEU)
     117.145      60.000     -57.145      15.000      -3.810    A|122:CA=CB=CG=CD (LYS)
    -122.888    -180.000     -57.112      15.000      -3.807    B|20:N=CA=CB=CG (LEU)
    -117.107     -60.000      57.107      15.000       3.807    A|93:CA=CB=CG=CD2 (LEU)
     123.541     180.000      56.459      15.000       3.764    A|22:CB=CG=CD=CE (LYS)
     123.629     180.000      56.371      15.000       3.758    A|94:CA=CB=CG=CD (GLU)
    -123.876    -180.000     -56.124      15.000      -3.742    B|287:N=CA=CB=SG (CYS)
    -124.087    -180.000     -55.913      15.000      -3.728    A|31:N=CA=CB=CG (LEU)
    -125.143    -180.000     -54.857      15.000      -3.657    A|287:N=CA=CB=SG (CYS)
     125.605     180.000      54.395      15.000       3.626    B|104:CA=CB=CG=CD2 (LEU)
    -126.109    -180.000     -53.891      15.000      -3.593    B|242:N=CA=CB=CG2 (THR)
    -126.692    -180.000     -53.308      15.000      -3.554    A|58:N=CA=CB=CG (LEU)
    -127.239    -180.000     -52.761      15.000      -3.517    B|22:CG=CD=CE=NZ (LYS)
    -127.615    -180.000     -52.385      15.000      -3.492    A|122:N=CA=CB=CG (LYS)
     127.973     180.000      52.027      15.000       3.468    A|16:CG=CD=CE=NZ (LYS)
    -128.011    -180.000     -51.989      15.000      -3.466    A|275:CA=CB=CG=CD (ARG)
       8.184      60.000      51.816      15.000       3.454    B|215:N=CA=CB=CG (LEU)
    -128.226    -180.000     -51.774      15.000      -3.452    B|275:CA=CB=CG=CD (ARG)
     128.363     180.000      51.637      15.000       3.442    A|204:CA=CB=CG1=CD1 (ILE)
    -128.489    -180.000     -51.511      15.000      -3.434    A|106:CA=CB=CG=CD (LYS)
    -111.006     -60.000      51.006      15.000       3.400    A|206:CB=CG=CD=CE (LYS)
     129.128     180.000      50.872      15.000       3.391    A|111:CA=CB=CG=CD2 (LEU)
     129.713     180.000      50.287      15.000       3.352    B|111:CA=CB=CG=CD2 (LEU)
    -110.207     -60.000      50.207      15.000       3.347    B|206:CB=CG=CD=CE (LYS)
     109.708      60.000     -49.708      15.000      -3.314    B|154:N=CA=CB=CG2 (THR)
    -130.376    -180.000     -49.624      15.000      -3.308    A|289:N=CA=CB=CG (LEU)
    -130.567    -180.000     -49.433      15.000      -3.296    B|289:N=CA=CB=CG (LEU)
    -130.843    -180.000     -49.157      15.000      -3.277    B|9:N=CA=CB=CG (ARG)
     109.049      60.000     -49.049      15.000      -3.270    A|201:CG=CD=CE=NZ (LYS)
     131.095     180.000      48.905      15.000       3.260    B|223:CB=CG=SD=CE (MET)
     108.500      60.000     -48.500      15.000      -3.233    B|201:CG=CD=CE=NZ (LYS)
    -132.153    -180.000     -47.847      15.000      -3.190    A|12:N=CA=CB=CG (LEU)
    -132.225    -180.000     -47.775      15.000      -3.185    A|186:N=CA=CB=CG (HIS)
    -132.740    -180.000     -47.260      15.000      -3.151    B|260:N=CA=CB=CG (MET)
    -107.109     -60.000      47.109      15.000       3.141    B|247:CA=CB=CG=CD2 (LEU)
     106.082      60.000     -46.082      15.000      -3.072    B|217:CA=CB=CG=CD (GLU)
    -105.877     -60.000      45.877      15.000       3.058    A|209:N=CA=CB=CG (GLU)
    -134.311    -180.000     -45.689      15.000      -3.046    A|7:N=CA=CB=CG2 (THR)
     134.546     180.000      45.454      15.000       3.030    B|204:CA=CB=CG1=CD1 (ILE)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.080       0.020       3.988    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
       2.445       3.270       0.825       0.200       4.123    A|185:C(THR)=A|186:O(HIS)
       3.101       3.870       0.769       0.200       3.847    B|215:CB(LEU)=B|216:CA(PRO)
       2.445       3.190       0.745       0.200       3.727    A|186:O(HIS)=A|187:CD(PRO)
       2.869       3.590       0.721       0.200       3.604    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.558    B|111:CA=CD1 (LEU)
       2.735       3.440       0.705       0.200       3.525    B|222:O(PHE)=B|223:CB(MET)
       2.819       3.520       0.701       0.200       3.504    B|184:CG=NH1 (ARG)
       2.747       3.440       0.693       0.200       3.465    A|93:O(LEU)=A|94:CB(GLU)
       2.579       3.270       0.691       0.200       3.456    A|86:O(ASP)=A|87:C(PRO)
       2.808       3.470       0.662       0.200       3.310    B|218:O(GLU)=B|219:CB(THR)
       3.229       3.880       0.651       0.200       3.255    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.894       3.540       0.646       0.200       3.231    B|122:CB=CE (LYS)
       2.946       3.590       0.644       0.200       3.218    B|31:CA=CD2 (LEU)
       2.952       3.590       0.638       0.200       3.190    A|289:CA=CD1 (LEU)
       2.954       3.590       0.636       0.200       3.179    B|289:CA=CD1 (LEU)
       3.225       3.860       0.635       0.200       3.177    A|215:CD2(LEU)=A|220:CG(MET)
       2.642       3.270       0.628       0.200       3.139    A|216:C(PRO)=A|217:O(GLU)
       3.240       3.860       0.620       0.200       3.102    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.972       3.590       0.618       0.200       3.090    B|104:CA=CD1 (LEU)
       2.958       3.570       0.612       0.200       3.062    A|86:CA(ASP)=A|87:CD(PRO)
       2.940       3.550       0.610       0.200       3.048    B|86:N(ASP)=B|87:CA(PRO)
       2.988       3.590       0.602       0.200       3.012    A|58:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             4.73                A|7:C (THR)          
             4.57                A|156:N (ASP)        
             4.49                B|156:N (ASP)        
             4.49                A|21:O (ILE)         
             4.37                A|7:O (THR)          
             4.18                A|204:CD1 (ILE)      
             4.12                B|204:CD1 (ILE)      
             3.37                A|28:CG (LEU)        
             3.34                B|28:CG (LEU)        
             3.06                A|10:CD (PRO)        
             3.02                A|21:CG2 (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)        
            96.41                B|35:CG (GLN)        
            96.41                A|35:CG (GLN)        
            95.14                A|28:CD1 (LEU)       
            95.14                B|28:CD1 (LEU)       
            94.02                B|154:CG2 (THR)      
            94.02                A|154:CG2 (THR)      
            93.69                B|31:CD2 (LEU)       
            93.69                A|31:CD2 (LEU)       
            90.03                B|260:CG (MET)       
            90.03                A|260:CG (MET)       
            88.77                A|104:CD1 (LEU)      
            88.77                B|104:CD1 (LEU)      
            87.88                A|177:OE1 (GLN)      
            87.88                B|177:OE1 (GLN)      
            86.70                B|260:CE (MET)       
            86.70                A|260:CE (MET)       
            86.23                B|230:CE (LYS)       
            86.23                A|230:CE (LYS)       
            86.19                B|22:CG (LYS)        
            86.19                A|22:CG (LYS)        
            85.73                B|177:NE2 (GLN)      
            85.73                A|177:NE2 (GLN)      
            85.70                A|104:CD2 (LEU)      
            85.70                B|104:CD2 (LEU)      
            84.53                B|154:OG1 (THR)      
            84.53                A|154:OG1 (THR)      
            83.34                A|26:OE2 (GLU)       
            83.34                B|26:OE2 (GLU)       
            83.17                B|234:CD (LYS)       
            83.17                A|234:CD (LYS)       
            82.52                A|234:CG (LYS)       
            82.52                B|234:CG (LYS)       
            82.44                B|28:CD2 (LEU)       
            82.44                A|28:CD2 (LEU)       
            82.16                B|230:CD (LYS)       
            82.16                A|230:CD (LYS)       
            81.87                A|31:CD1 (LEU)       
            81.87                B|31:CD1 (LEU)       
            79.96                B|35:OE1 (GLN)       
            79.96                A|35:OE1 (GLN)       
            79.48                A|26:OE1 (GLU)       
            79.48                B|26:OE1 (GLU)       
            79.46                A|116:NE2 (GLN)      
            79.46                B|116:NE2 (GLN)      
            79.02                A|116:OE1 (GLN)      
            79.02                B|116:OE1 (GLN)      
            78.11                A|9:CG (ARG)         
            78.11                B|9:CG (ARG)         
            76.95                A|9:CD (ARG)         
            76.95                B|9:CD (ARG)         
            74.91                A|230:NZ (LYS)       
            74.91                B|230:NZ (LYS)       
            74.64                A|120:OD2 (ASP)      
            74.64                B|120:OD2 (ASP)      
            73.80                A|35:NE2 (GLN)       
            73.80                B|35:NE2 (GLN)       
            71.48                A|120:OD1 (ASP)      
            71.48                B|120:OD1 (ASP)      
            71.26                A|230:CG (LYS)       
            71.26                B|230:CG (LYS)       
            69.07                B|23:CE1 (TYR)       
            69.07                A|23:CE1 (TYR)       
            68.03                B|247:CD2 (LEU)      
            68.03                A|247:CD2 (LEU)      
            66.06                A|234:CE (LYS)       
            66.06                B|234:CE (LYS)       
            61.53                A|98:OD1 (ASP)       
            61.53                B|98:OD1 (ASP)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.541
        11.9     A|186:O(HIS)        
         9.9     A|186:C(HIS)        
         8.3     A|187:CD(PRO)       
         8.1     A|86:CA(ASP)        
         7.9     A|187:N(PRO)        
         7.8     A|10:C(PRO)         
         7.7     A|186:CA(HIS)       
         7.1     A|187:CA(PRO)       
         7.0     B|215:CB(LEU)       
         7.0     B|155:C(TRP)        
         6.6     A|217:O(GLU)        
         6.6     A|185:C(THR)        
         6.5     A|87:C(PRO)         
         6.5     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.1     B|222:O(PHE)        
         6.0     A|215:CD2(LEU)      
         6.0     A|10:CA(PRO)        
         6.0     A|86:O(ASP)         
         6.0     A|87:CA(PRO)        
         5.9     A|85:C(ASN)         
         5.9     B|186:CA(HIS)       
         5.7     B|10:CA(PRO)        
         5.6     B|215:CA(LEU)       
         5.5     A|187:C(PRO)        
         5.4     A|247:CD2(LEU)      
         5.3     A|186:N(HIS)        
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     B|187:CA(PRO)       
         5.2     A|9:CA(ARG)         
         5.2     A|185:O(THR)        
         5.2     A|11:CA(PRO)        
         5.1     A|86:OD1(ASP)       
         5.1     A|87:CB(PRO)        
         5.0     B|109:CA(LEU)       
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|86:CA(ASP)        
         4.8     B|156:N(ASP)        
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.7     A|94:CB(GLU)        
         4.6     B|184:CG(ARG)       
         4.6     B|89:CA(GLU)        
         4.5     A|84:C(VAL)         
         4.5     B|216:CA(PRO)       
         4.5     A|207:CG2(ILE)      
         4.5     B|186:C(HIS)        
         4.4     B|46:CA(TYR)        
         4.4     A|46:CA(TYR)        
         4.4     A|93:C(LEU)         
         4.4     B|222:C(PHE)        
         4.4     B|86:N(ASP)         
         4.4     B|90:CD(PRO)        
         4.3     B|122:CB(LYS)       
         4.3     B|223:CB(MET)       
         4.3     A|89:CB(GLU)        
         4.3     B|85:CA(ASN)        
         4.2     B|11:CA(PRO)        
         4.2     A|11:N(PRO)         
         4.2     B|84:C(VAL)         
         4.2     B|104:CA(LEU)       
         4.2     A|9:O(ARG)          
         4.2     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     B|9:CA(ARG)         
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     B|20:CA(LEU)        
         4.0     B|90:CA(PRO)        
         4.0     A|86:C(ASP)         
         4.0     B|90:C(PRO)         
         4.0     B|87:CA(PRO)        
         3.9     B|218:N(GLU)        
         3.9     A|90:CA(PRO)        
         3.9     B|187:N(PRO)        
         3.9     B|11:C(PRO)         
         3.9     A|152:O(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|9:O(ARG)          
         3.9     B|178:CB(GLU)       
         3.9     B|185:C(THR)        
         3.9     A|90:C(PRO)         
         3.9     A|220:SD(MET)       
         3.9     B|219:CB(THR)       
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.8     B|152:O(PRO)        
         3.8     A|216:CD(PRO)       
         3.8     A|216:C(PRO)        
         3.8     A|219:N(THR)        
         3.8     A|89:O(GLU)         
         3.8     A|154:CB(THR)       
         3.8     A|114:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
