 
 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       0.529      2643.62       0.560
     ANGL bond angles (degs)        6406       2.000        1.25       0.783      7850.34       1.225
     TORS split-harmonic tors       1049       0.000       23.32       1.490         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.32                  3185.55       3.037
     TRIG.onal planes (angs)         110       2.000      0.0088       0.439        42.36       0.385
     PLAN general plane (angs)       666       5.000      0.0159       0.797      2114.40       3.175
     BCORrelations (angs*2)         4718      20.000       1.565       0.267      6725.24       1.425
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             31235.93
     CHIRAL (gelly semiharmon)       584       5.000                                 7.90
     SIM similarity restraint for NCS and/or TARGET                               9977.73
     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   135.15 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.253  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.650       1.506      -0.144       0.039      -3.688    A|187:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.209    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.150     121.700     -13.450       2.500      -5.380    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.290     121.700     -11.590       2.500      -4.636    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.909     111.000      12.091       2.700       4.478    B|222:N=CA=C (PHE)
      99.401     111.000      11.599       2.700       4.296    A|86:N=CA=C (ASP)
      99.512     111.000      11.488       2.700       4.255    B|218:N=CA=C (GLU)
     122.503     111.600     -10.903       2.700      -4.038    B|185:CB=CA=C (THR)
     136.627     127.000      -9.627       2.400      -4.011    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     100.281     111.000      10.719       2.700       3.970    A|186:N=CA=C (HIS)
     121.316     111.000     -10.316       2.700      -3.821    B|86:N=CA=C (ASP)
     131.211     121.700      -9.511       2.500      -3.804    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.115     121.700      -9.415       2.500      -3.766    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.072     121.700      -9.372       2.500      -3.749    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.914     115.300      -8.614       2.300      -3.745    B|215:CA=CB=CG (LEU)
     127.543     117.100     -10.443       2.800      -3.730    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.875     121.700      -9.175       2.500      -3.670    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.395     110.500     -10.895       3.000      -3.632    B|104:CD1=CG=CD2 (LEU)
     101.208     111.000       9.792       2.700       3.627    B|155:N=CA=C (TRP)
     130.716     121.700      -9.016       2.500      -3.606    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.446     121.700      -8.746       2.500      -3.499    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     114.503     121.100       6.597       1.900       3.472    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.176     111.000      -9.176       2.700      -3.399    B|239:N=CA=C (ASN)
     120.146     111.000      -9.146       2.700      -3.387    A|239:N=CA=C (ASN)
     101.921     111.000       9.079       2.700       3.363    A|93:N=CA=C (LEU)
     126.512     117.100      -9.412       2.800      -3.361    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.648     112.100      -8.548       2.600      -3.288    A|87:N=CA=C (PRO)
     118.502     111.700      -6.802       2.100      -3.239    A|87:CB=CA=C (PRO)
     119.712     111.000      -8.712       2.700      -3.227    A|147:N=CA=C (LYS)
     116.425     110.300      -6.125       1.900      -3.223    A|154:N=CA=CB (THR)
     102.352     111.000       8.648       2.700       3.203    B|223:N=CA=C (MET)
     113.574     120.600       7.026       2.200       3.193    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.346     110.600      -5.746       1.800      -3.192    A|9:N=CA=CB (ARG)
     120.421     113.400      -7.021       2.200      -3.191    B|178:CA=CB=CG (GLU)
     119.578     111.000      -8.578       2.700      -3.177    B|122:N=CA=C (LYS)
     116.256     110.600      -5.656       1.800      -3.142    B|89:N=CA=CB (GLU)
     116.136     110.600      -5.536       1.800      -3.076    B|156:N=CA=CB (ASP)
     119.296     111.000      -8.296       2.700      -3.073    B|292:N=CA=C (ARG)
     129.347     121.700      -7.647       2.500      -3.059    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     120.128     113.400      -6.728       2.200      -3.058    B|85:CA=CB=CG (ASN)
     102.846     111.000       8.154       2.700       3.020    B|46:N=CA=C (TYR)
     104.365     110.400       6.035       2.000       3.017    B|178:CB=CA=C (GLU)
     119.128     111.000      -8.128       2.700      -3.011    B|147:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.519      90.000      87.481      20.000       4.374    B|81:CA=CB=CG=CD1 (PHE)
       8.246      90.000      81.754      20.000       4.088    B|53:CA=CB=CG=CD1 (TRP)
       8.251      90.000      81.749      20.000       4.087    A|81:CA=CB=CG=CD1 (PHE)
       9.416      90.000      80.584      20.000       4.029    A|53:CA=CB=CG=CD1 (TRP)
    -119.996     -60.000      59.996      15.000       4.000    A|220:N=CA=CB=CG (MET)
    -120.104    -180.000     -59.896      15.000      -3.993    B|60:N=CA=CB=CG (MET)
    -119.859     -60.000      59.859      15.000       3.991    B|58:N=CA=CB=CG (LEU)
    -119.338     -60.000      59.338      15.000       3.956    A|60:N=CA=CB=CG (MET)
     118.779      60.000     -58.779      15.000      -3.919    B|289:CA=CB=CG=CD2 (LEU)
     118.683      60.000     -58.683      15.000      -3.912    A|289:CA=CB=CG=CD2 (LEU)
     121.326     180.000      58.674      15.000       3.912    B|220:CA=CB=CG=SD (MET)
      12.221      90.000      77.779      20.000       3.889    A|139:CA=CB=CG=CD1 (TYR)
     121.857     180.000      58.143      15.000       3.876    A|22:CB=CG=CD=CE (LYS)
    -117.858     -60.000      57.858      15.000       3.857    A|93:CA=CB=CG=CD2 (LEU)
      12.885      90.000      77.115      20.000       3.856    B|139:CA=CB=CG=CD1 (TYR)
    -117.541     -60.000      57.541      15.000       3.836    B|208:N=CA=CB=CG (LEU)
     122.905     180.000      57.095      15.000       3.806    A|94:CA=CB=CG=CD (GLU)
    -123.207    -180.000     -56.793      15.000      -3.786    B|31:N=CA=CB=CG (LEU)
    -123.289    -180.000     -56.711      15.000      -3.781    B|20:N=CA=CB=CG (LEU)
     116.523      60.000     -56.523      15.000      -3.768    A|122:CA=CB=CG=CD (LYS)
    -123.927    -180.000     -56.073      15.000      -3.738    B|287:N=CA=CB=SG (CYS)
    -124.014    -180.000     -55.986      15.000      -3.732    A|31:N=CA=CB=CG (LEU)
    -125.283    -180.000     -54.717      15.000      -3.648    A|287:N=CA=CB=SG (CYS)
    -125.577    -180.000     -54.423      15.000      -3.628    A|58:N=CA=CB=CG (LEU)
     125.653     180.000      54.347      15.000       3.623    B|104:CA=CB=CG=CD2 (LEU)
    -125.855    -180.000     -54.145      15.000      -3.610    B|242:N=CA=CB=CG2 (THR)
       6.721      60.000      53.279      15.000       3.552    B|247:N=CA=CB=CG (LEU)
    -126.970    -180.000     -53.030      15.000      -3.535    A|122:N=CA=CB=CG (LYS)
     128.005     180.000      51.995      15.000       3.466    A|16:CG=CD=CE=NZ (LYS)
    -128.014    -180.000     -51.986      15.000      -3.466    A|275:CA=CB=CG=CD (ARG)
       8.047      60.000      51.953      15.000       3.464    B|215:N=CA=CB=CG (LEU)
    -128.120    -180.000     -51.880      15.000      -3.459    B|275:CA=CB=CG=CD (ARG)
     128.432     180.000      51.568      15.000       3.438    A|204:CA=CB=CG1=CD1 (ILE)
     128.893     180.000      51.107      15.000       3.407    A|111:CA=CB=CG=CD2 (LEU)
    -128.924    -180.000     -51.076      15.000      -3.405    B|22:CG=CD=CE=NZ (LYS)
    -111.005     -60.000      51.005      15.000       3.400    A|206:CB=CG=CD=CE (LYS)
    -129.259    -180.000     -50.741      15.000      -3.383    A|106:CA=CB=CG=CD (LYS)
     129.439     180.000      50.561      15.000       3.371    B|111:CA=CB=CG=CD2 (LEU)
     110.078      60.000     -50.078      15.000      -3.339    A|201:CG=CD=CE=NZ (LYS)
    -110.008     -60.000      50.008      15.000       3.334    B|206:CB=CG=CD=CE (LYS)
     130.467     180.000      49.533      15.000       3.302    B|223:CB=CG=SD=CE (MET)
    -130.552    -180.000     -49.448      15.000      -3.297    B|9:N=CA=CB=CG (ARG)
    -130.653    -180.000     -49.347      15.000      -3.290    A|289:N=CA=CB=CG (LEU)
     109.292      60.000     -49.292      15.000      -3.286    B|154:N=CA=CB=CG2 (THR)
    -130.911    -180.000     -49.089      15.000      -3.273    B|289:N=CA=CB=CG (LEU)
     108.828      60.000     -48.828      15.000      -3.255    B|201:CG=CD=CE=NZ (LYS)
    -131.749    -180.000     -48.251      15.000      -3.217    A|186:N=CA=CB=CG (HIS)
    -131.950    -180.000     -48.050      15.000      -3.203    A|12:N=CA=CB=CG (LEU)
      12.208      60.000      47.792      15.000       3.186    A|247:N=CA=CB=CG (LEU)
    -132.610    -180.000     -47.390      15.000      -3.159    B|260:N=CA=CB=CG (MET)
    -133.877    -180.000     -46.123      15.000      -3.075    B|94:N=CA=CB=CG (GLU)
    -105.915     -60.000      45.915      15.000       3.061    A|209:N=CA=CB=CG (GLU)
    -134.285    -180.000     -45.715      15.000      -3.048    A|7:N=CA=CB=CG2 (THR)
    -105.112     -60.000      45.112      15.000       3.007    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.077       0.020       3.842    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
       2.463       3.270       0.807       0.200       4.037    A|185:C(THR)=A|186:O(HIS)
       3.109       3.870       0.761       0.200       3.804    B|215:CB(LEU)=B|216:CA(PRO)
       2.453       3.190       0.737       0.200       3.686    A|186:O(HIS)=A|187:CD(PRO)
       2.872       3.590       0.718       0.200       3.588    A|111:CA=CD1 (LEU)
       2.879       3.590       0.711       0.200       3.555    B|111:CA=CD1 (LEU)
       2.741       3.440       0.699       0.200       3.497    B|222:O(PHE)=B|223:CB(MET)
       2.571       3.270       0.699       0.200       3.494    A|86:O(ASP)=A|87:C(PRO)
       2.752       3.440       0.688       0.200       3.442    A|93:O(LEU)=A|94:CB(GLU)
       2.850       3.520       0.670       0.200       3.352    B|184:CG=NH1 (ARG)
       2.812       3.470       0.658       0.200       3.288    B|218:O(GLU)=B|219:CB(THR)
       2.944       3.590       0.646       0.200       3.232    B|31:CA=CD2 (LEU)
       2.896       3.540       0.644       0.200       3.221    B|122:CB=CE (LYS)
       3.238       3.880       0.642       0.200       3.208    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.949       3.590       0.641       0.200       3.205    A|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.191    B|289:CA=CD1 (LEU)
       2.974       3.590       0.616       0.200       3.079    B|104:CA=CD1 (LEU)
       2.977       3.590       0.613       0.200       3.066    A|58:CA=CD1 (LEU)
       2.960       3.570       0.610       0.200       3.051    A|86:CA(ASP)=A|87:CD(PRO)
       3.251       3.860       0.609       0.200       3.044    A|215:CD2(LEU)=A|220:CG(MET)
       2.665       3.270       0.605       0.200       3.026    A|216:C(PRO)=A|217:O(GLU)
 

  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)
             4.99                A|7:C (THR)          
             4.72                A|7:O (THR)          
             4.68                A|156:N (ASP)        
             4.66                A|21:O (ILE)         
             4.59                B|156:N (ASP)        
             3.39                B|247:CD2 (LEU)      
             3.35                A|247:CD2 (LEU)      
             3.23                A|21:CG2 (ILE)       
             3.03                A|21:CA (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)        
            96.34                B|35:CG (GLN)        
            96.34                A|35:CG (GLN)        
            94.32                A|28:CD1 (LEU)       
            94.32                B|28:CD1 (LEU)       
            93.97                A|154:CG2 (THR)      
            93.97                B|154:CG2 (THR)      
            93.36                A|31:CD2 (LEU)       
            93.36                B|31:CD2 (LEU)       
            89.96                B|260:CG (MET)       
            89.96                A|260:CG (MET)       
            88.80                B|104:CD1 (LEU)      
            88.80                A|104:CD1 (LEU)      
            87.87                A|177:OE1 (GLN)      
            87.87                B|177:OE1 (GLN)      
            86.68                A|260:CE (MET)       
            86.68                B|260:CE (MET)       
            86.13                B|22:CG (LYS)        
            86.13                A|22:CG (LYS)        
            85.83                B|177:NE2 (GLN)      
            85.83                A|177:NE2 (GLN)      
            85.70                A|104:CD2 (LEU)      
            85.70                B|104:CD2 (LEU)      
            85.36                B|230:CE (LYS)       
            85.36                A|230:CE (LYS)       
            84.74                A|154:OG1 (THR)      
            84.74                B|154:OG1 (THR)      
            83.24                A|26:OE2 (GLU)       
            83.24                B|26:OE2 (GLU)       
            82.62                A|28:CD2 (LEU)       
            82.62                B|28:CD2 (LEU)       
            82.53                B|234:CG (LYS)       
            82.53                A|234:CG (LYS)       
            82.14                A|230:CD (LYS)       
            82.14                B|230:CD (LYS)       
            82.03                B|31:CD1 (LEU)       
            82.03                A|31:CD1 (LEU)       
            81.93                A|234:CD (LYS)       
            81.93                B|234:CD (LYS)       
            80.58                B|116:NE2 (GLN)      
            80.58                A|116:NE2 (GLN)      
            79.62                A|26:OE1 (GLU)       
            79.62                B|26:OE1 (GLU)       
            79.36                B|35:OE1 (GLN)       
            79.36                A|35:OE1 (GLN)       
            78.64                B|116:OE1 (GLN)      
            78.64                A|116:OE1 (GLN)      
            78.45                A|9:CG (ARG)         
            78.45                B|9:CG (ARG)         
            76.75                A|9:CD (ARG)         
            76.75                B|9:CD (ARG)         
            74.60                A|120:OD2 (ASP)      
            74.60                B|120:OD2 (ASP)      
            74.55                A|230:NZ (LYS)       
            74.55                B|230:NZ (LYS)       
            73.81                B|35:NE2 (GLN)       
            73.81                A|35:NE2 (GLN)       
            71.76                A|120:OD1 (ASP)      
            71.76                B|120:OD1 (ASP)      
            71.21                B|230:CG (LYS)       
            71.21                A|230:CG (LYS)       
            68.97                B|23:CE1 (TYR)       
            68.97                A|23:CE1 (TYR)       
            66.31                B|234:CE (LYS)       
            66.31                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.485
        11.6     A|186:O(HIS)        
         9.5     A|186:C(HIS)        
         8.2     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.7     A|187:N(PRO)        
         7.6     A|10:C(PRO)         
         7.5     A|186:CA(HIS)       
         7.2     A|87:C(PRO)         
         7.0     A|187:CA(PRO)       
         7.0     B|215:CB(LEU)       
         7.0     B|155:C(TRP)        
         6.4     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.3     A|185:C(THR)        
         6.2     A|217:O(GLU)        
         6.2     A|87:CA(PRO)        
         6.1     A|86:O(ASP)         
         6.1     B|222:O(PHE)        
         5.9     A|10:CA(PRO)        
         5.9     B|186:CA(HIS)       
         5.8     A|85:C(ASN)         
         5.8     B|215:CA(LEU)       
         5.7     B|10:CA(PRO)        
         5.7     A|215:CD2(LEU)      
         5.6     A|187:C(PRO)        
         5.4     A|247:CD2(LEU)      
         5.3     A|11:C(PRO)         
         5.2     A|93:O(LEU)         
         5.2     A|11:CA(PRO)        
         5.2     A|185:O(THR)        
         5.1     A|86:OD1(ASP)       
         5.0     B|109:CA(LEU)       
         5.0     A|9:CA(ARG)         
         4.9     A|186:N(HIS)        
         4.9     B|86:CA(ASP)        
         4.8     B|187:CA(PRO)       
         4.8     B|156:N(ASP)        
         4.8     A|87:CB(PRO)        
         4.8     B|104:CD1(LEU)      
         4.8     B|12:CA(LEU)        
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.6     A|94:CB(GLU)        
         4.5     B|89:CA(GLU)        
         4.5     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.4     A|207:CG2(ILE)      
         4.4     A|46:CA(TYR)        
         4.4     A|84:C(VAL)         
         4.4     A|93:C(LEU)         
         4.4     B|184:CG(ARG)       
         4.3     A|89:CB(GLU)        
         4.3     B|222:C(PHE)        
         4.3     B|122:CB(LYS)       
         4.3     B|186:C(HIS)        
         4.3     A|11:N(PRO)         
         4.3     B|85:CA(ASN)        
         4.3     B|223:CB(MET)       
         4.3     B|216:CA(PRO)       
         4.2     B|104:CA(LEU)       
         4.2     B|11:CA(PRO)        
         4.1     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     B|20:CA(LEU)        
         4.1     B|9:CA(ARG)         
         4.1     B|90:C(PRO)         
         4.1     B|101:CA(PRO)       
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     B|90:CD(PRO)        
         4.1     A|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.0     A|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     A|86:C(ASP)         
         4.0     B|9:O(ARG)          
         4.0     B|84:C(VAL)         
         4.0     B|218:N(GLU)        
         4.0     A|152:O(PRO)        
         4.0     B|87:CA(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|152:O(PRO)        
         3.9     A|81:CA(PHE)        
         3.9     B|11:C(PRO)         
         3.9     A|89:O(GLU)         
         3.9     A|46:O(TYR)         
         3.9     B|219:CB(THR)       
         3.8     B|178:CB(GLU)       
         3.8     B|187:N(PRO)        
         3.8     B|185:C(THR)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.7     A|216:CD(PRO)       
         3.7     A|131:CA(ASN)       
         3.7     A|289:CA(LEU)       
         3.7     B|90:CA(PRO)        
         3.7     A|90:C(PRO)         
         3.7     B|122:CA(LYS)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
