 
 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       0.530      2653.54       0.562
     ANGL bond angles (degs)        6406       2.000        1.27       0.793      8046.77       1.256
     TORS split-harmonic tors       1049       0.000       23.29       1.488         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.29                  3184.46       3.036
     TRIG.onal planes (angs)         110       2.000      0.0086       0.428        40.33       0.367
     PLAN general plane (angs)       666       5.000      0.0160       0.800      2130.23       3.199
     BCORrelations (angs*2)         4718      20.000       1.568       0.268      6752.75       1.431
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5094       4.000                             31502.36
     CHIRAL (gelly semiharmon)       584       5.000                                 9.37
     SIM similarity restraint for NCS and/or TARGET                              10852.48
     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   135.27 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.268  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.671       1.506      -0.165       0.039      -4.223    A|187:CB=CG (PRO)
       1.587       1.524      -0.063       0.020      -3.131    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.272     121.700     -13.572       2.500      -5.429    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.763     121.700     -12.063       2.500      -4.825    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.446     111.000      12.554       2.700       4.650    B|222:N=CA=C (PHE)
      98.611     111.000      12.389       2.700       4.589    A|186:N=CA=C (HIS)
      99.140     111.000      11.860       2.700       4.393    A|86:N=CA=C (ASP)
      99.218     111.000      11.782       2.700       4.364    B|218:N=CA=C (GLU)
     136.873     127.000      -9.873       2.400      -4.114    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.151     111.600     -10.551       2.700      -3.908    B|185:CB=CA=C (THR)
     128.010     117.100     -10.910       2.800      -3.896    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.225     115.300      -8.925       2.300      -3.880    B|215:CA=CB=CG (LEU)
     131.128     121.700      -9.428       2.500      -3.771    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.921     121.700      -9.221       2.500      -3.688    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.508     110.500     -11.008       3.000      -3.669    B|104:CD1=CG=CD2 (LEU)
     101.184     111.000       9.816       2.700       3.636    B|155:N=CA=C (TRP)
     130.755     121.700      -9.055       2.500      -3.622    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.753     121.700      -9.053       2.500      -3.621    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.616     121.700      -8.916       2.500      -3.567    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.497     111.000       9.503       2.700       3.520    A|93:N=CA=C (LEU)
     120.470     111.000      -9.470       2.700      -3.507    B|186:N=CA=C (HIS)
     120.457     111.000      -9.457       2.700      -3.503    B|86:N=CA=C (ASP)
     114.449     121.100       6.651       1.900       3.500    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.252     121.700      -8.552       2.500      -3.421    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     103.728     110.200       6.472       1.900       3.406    A|247:CB=CA=C (LEU)
     120.192     111.000      -9.192       2.700      -3.404    A|239:N=CA=C (ASN)
     120.129     111.000      -9.129       2.700      -3.381    B|239:N=CA=C (ASN)
     118.775     111.700      -7.075       2.100      -3.369    A|87:CB=CA=C (PRO)
     113.204     120.600       7.396       2.200       3.362    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.777     112.100      -8.677       2.600      -3.337    A|87:N=CA=C (PRO)
     120.007     111.000      -9.007       2.700      -3.336    A|147:N=CA=C (LYS)
     120.627     113.400      -7.227       2.200      -3.285    B|178:CA=CB=CG (GLU)
     116.438     110.600      -5.838       1.800      -3.244    A|9:N=CA=CB (ARG)
     119.674     111.000      -8.674       2.700      -3.213    B|122:N=CA=C (LYS)
     126.049     117.100      -8.949       2.800      -3.196    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.365     110.300      -6.065       1.900      -3.192    A|154:N=CA=CB (THR)
     122.629     115.300      -7.329       2.300      -3.187    B|247:CA=CB=CG (LEU)
     129.646     121.700      -7.946       2.500      -3.178    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.311     110.600      -5.711       1.800      -3.173    B|89:N=CA=CB (GLU)
     121.016     113.100      -7.916       2.500      -3.166    B|88:N=CA=C (GLY)
     102.543     111.000       8.457       2.700       3.132    B|223:N=CA=C (MET)
     104.232     110.400       6.168       2.000       3.084    B|178:CB=CA=C (GLU)
     102.809     111.000       8.191       2.700       3.034    B|46:N=CA=C (TYR)
     104.261     112.100       7.839       2.600       3.015    A|216:N=CA=C (PRO)
     129.206     121.700      -7.506       2.500      -3.002    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     119.103     111.000      -8.103       2.700      -3.001    B|292:N=CA=C (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.736      90.000      87.264      20.000       4.363    B|81:CA=CB=CG=CD1 (PHE)
       7.779      90.000      82.221      20.000       4.111    B|53:CA=CB=CG=CD1 (TRP)
       8.571      90.000      81.429      20.000       4.071    A|81:CA=CB=CG=CD1 (PHE)
       8.883      90.000      81.117      20.000       4.056    A|53:CA=CB=CG=CD1 (TRP)
    -120.150    -180.000     -59.850      15.000      -3.990    B|60:N=CA=CB=CG (MET)
     120.165     180.000      59.835      15.000       3.989    B|220:CA=CB=CG=SD (MET)
    -119.741     -60.000      59.741      15.000       3.983    B|247:CA=CB=CG=CD2 (LEU)
    -119.631     -60.000      59.631      15.000       3.975    A|60:N=CA=CB=CG (MET)
    -120.906    -180.000     -59.094      15.000      -3.940    A|220:N=CA=CB=CG (MET)
    -118.529     -60.000      58.529      15.000       3.902    B|31:N=CA=CB=CG (LEU)
    -121.735    -180.000     -58.265      15.000      -3.884    B|58:N=CA=CB=CG (LEU)
      12.315      90.000      77.685      20.000       3.884    A|139:CA=CB=CG=CD1 (TYR)
     118.192      60.000     -58.192      15.000      -3.879    A|122:CA=CB=CG=CD (LYS)
      12.812      90.000      77.188      20.000       3.859    B|139:CA=CB=CG=CD1 (TYR)
     117.650      60.000     -57.650      15.000      -3.843    A|289:CA=CB=CG=CD2 (LEU)
     117.565      60.000     -57.565      15.000      -3.838    B|289:CA=CB=CG=CD2 (LEU)
    -117.480     -60.000      57.480      15.000       3.832    B|208:N=CA=CB=CG (LEU)
    -122.542    -180.000     -57.458      15.000      -3.831    B|20:N=CA=CB=CG (LEU)
    -123.831    -180.000     -56.169      15.000      -3.745    B|287:N=CA=CB=SG (CYS)
    -115.801     -60.000      55.801      15.000       3.720    A|93:CA=CB=CG=CD2 (LEU)
     124.244     180.000      55.756      15.000       3.717    A|94:CA=CB=CG=CD (GLU)
    -124.776    -180.000     -55.224      15.000      -3.682    A|287:N=CA=CB=SG (CYS)
     124.790     180.000      55.210      15.000       3.681    B|104:CA=CB=CG=CD2 (LEU)
    -125.120    -180.000     -54.880      15.000      -3.659    A|31:N=CA=CB=CG (LEU)
    -126.419    -180.000     -53.581      15.000      -3.572    B|242:N=CA=CB=CG2 (THR)
    -127.334    -180.000     -52.666      15.000      -3.511    B|22:CG=CD=CE=NZ (LYS)
    -127.613    -180.000     -52.387      15.000      -3.492    A|106:CA=CB=CG=CD (LYS)
     127.892     180.000      52.108      15.000       3.474    A|16:CG=CD=CE=NZ (LYS)
    -127.934    -180.000     -52.066      15.000      -3.471    A|58:N=CA=CB=CG (LEU)
     127.953     180.000      52.047      15.000       3.470    A|22:CB=CG=CD=CE (LYS)
    -128.075    -180.000     -51.925      15.000      -3.462    A|275:CA=CB=CG=CD (ARG)
    -128.268    -180.000     -51.732      15.000      -3.449    B|275:CA=CB=CG=CD (ARG)
       8.414      60.000      51.586      15.000       3.439    B|215:N=CA=CB=CG (LEU)
     128.477     180.000      51.523      15.000       3.435    A|204:CA=CB=CG1=CD1 (ILE)
    -129.086    -180.000     -50.914      15.000      -3.394    A|122:N=CA=CB=CG (LYS)
     110.757      60.000     -50.757      15.000      -3.384    B|154:N=CA=CB=CG2 (THR)
    -110.724     -60.000      50.724      15.000       3.382    A|206:CB=CG=CD=CE (LYS)
     129.329     180.000      50.671      15.000       3.378    A|111:CA=CB=CG=CD2 (LEU)
    -110.490     -60.000      50.490      15.000       3.366    B|206:CB=CG=CD=CE (LYS)
     129.853     180.000      50.147      15.000       3.343    B|111:CA=CB=CG=CD2 (LEU)
    -129.951    -180.000     -50.049      15.000      -3.337    A|289:N=CA=CB=CG (LEU)
    -130.107    -180.000     -49.893      15.000      -3.326    B|289:N=CA=CB=CG (LEU)
    -130.236    -180.000     -49.764      15.000      -3.318    B|9:N=CA=CB=CG (ARG)
     131.779     180.000      48.221      15.000       3.215    B|223:CB=CG=SD=CE (MET)
     108.097      60.000     -48.097      15.000      -3.206    A|201:CG=CD=CE=NZ (LYS)
    -132.139    -180.000     -47.861      15.000      -3.191    A|12:N=CA=CB=CG (LEU)
     107.815      60.000     -47.815      15.000      -3.188    B|201:CG=CD=CE=NZ (LYS)
    -132.455    -180.000     -47.545      15.000      -3.170    A|186:N=CA=CB=CG (HIS)
    -132.753    -180.000     -47.247      15.000      -3.150    B|260:N=CA=CB=CG (MET)
     132.818     180.000      47.182      15.000       3.145    B|204:CA=CB=CG1=CD1 (ILE)
     106.579      60.000     -46.579      15.000      -3.105    B|217:CA=CB=CG=CD (GLU)
    -105.649     -60.000      45.649      15.000       3.043    A|209:N=CA=CB=CG (GLU)
    -134.510    -180.000     -45.490      15.000      -3.033    A|7:N=CA=CB=CG2 (THR)
    -134.868    -180.000     -45.132      15.000      -3.009    A|230:N=CA=CB=CG (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.082       0.020       4.112    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
       2.416       3.270       0.854       0.200       4.271    A|185:C(THR)=A|186:O(HIS)
       3.072       3.870       0.798       0.200       3.992    B|215:CB(LEU)=B|216:CA(PRO)
       2.442       3.190       0.748       0.200       3.738    A|186:O(HIS)=A|187:CD(PRO)
       2.791       3.520       0.729       0.200       3.644    B|184:CG=NH1 (ARG)
       2.864       3.590       0.726       0.200       3.632    A|111:CA=CD1 (LEU)
       2.873       3.590       0.717       0.200       3.585    B|111:CA=CD1 (LEU)
       2.725       3.440       0.715       0.200       3.575    B|222:O(PHE)=B|223:CB(MET)
       2.576       3.270       0.694       0.200       3.469    A|86:O(ASP)=A|87:C(PRO)
       2.748       3.440       0.692       0.200       3.460    A|93:O(LEU)=A|94:CB(GLU)
       3.185       3.860       0.675       0.200       3.375    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.805       3.470       0.665       0.200       3.324    B|218:O(GLU)=B|219:CB(THR)
       2.881       3.540       0.659       0.200       3.296    B|122:CB=CE (LYS)
       3.202       3.860       0.658       0.200       3.290    A|215:CD2(LEU)=A|220:CG(MET)
       3.228       3.880       0.652       0.200       3.260    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.622       3.270       0.648       0.200       3.242    A|216:C(PRO)=A|217:O(GLU)
       2.907       3.550       0.643       0.200       3.215    B|86:N(ASP)=B|87:CA(PRO)
       2.948       3.590       0.642       0.200       3.212    B|31:CA=CD2 (LEU)
       2.951       3.590       0.639       0.200       3.196    A|289:CA=CD1 (LEU)
       2.956       3.590       0.634       0.200       3.172    B|289:CA=CD1 (LEU)
       2.971       3.590       0.619       0.200       3.096    B|104:CA=CD1 (LEU)
       2.963       3.570       0.607       0.200       3.035    A|86:CA(ASP)=A|87:CD(PRO)
       2.439       3.040       0.601       0.200       3.007    A|185:O(THR)=A|186:O(HIS)
 

  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)
             4.63                A|7:C (THR)          
             4.58                A|156:N (ASP)        
             4.51                A|21:O (ILE)         
             4.51                B|156:N (ASP)        
             4.10                A|28:CG (LEU)        
             4.07                A|204:CD1 (ILE)      
             4.05                B|28:CG (LEU)        
             4.03                B|204:CD1 (ILE)      
             3.72                A|7:O (THR)          
             3.63                A|247:CB (LEU)       
             3.56                B|247:CB (LEU)       
             3.24                A|10:CD (PRO)        
             3.16                B|10:CD (PRO)        
             3.10                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)        
            96.23                A|35:CG (GLN)        
            96.23                B|35:CG (GLN)        
            95.81                B|28:CD1 (LEU)       
            95.81                A|28:CD1 (LEU)       
            94.02                A|154:CG2 (THR)      
            94.02                B|154:CG2 (THR)      
            93.23                A|31:CD2 (LEU)       
            93.23                B|31:CD2 (LEU)       
            89.96                A|260:CG (MET)       
            89.96                B|260:CG (MET)       
            88.77                A|104:CD1 (LEU)      
            88.77                B|104:CD1 (LEU)      
            87.77                A|177:OE1 (GLN)      
            87.77                B|177:OE1 (GLN)      
            86.89                B|260:CE (MET)       
            86.89                A|260:CE (MET)       
            86.10                B|22:CG (LYS)        
            86.10                A|22:CG (LYS)        
            85.91                B|230:CE (LYS)       
            85.91                A|230:CE (LYS)       
            85.80                A|104:CD2 (LEU)      
            85.80                B|104:CD2 (LEU)      
            85.77                B|177:NE2 (GLN)      
            85.77                A|177:NE2 (GLN)      
            84.21                A|154:OG1 (THR)      
            84.21                B|154:OG1 (THR)      
            84.13                A|234:CD (LYS)       
            84.13                B|234:CD (LYS)       
            83.39                B|234:CG (LYS)       
            83.39                A|234:CG (LYS)       
            83.19                B|26:OE2 (GLU)       
            83.19                A|26:OE2 (GLU)       
            82.55                B|247:CD2 (LEU)      
            82.55                A|247:CD2 (LEU)      
            82.48                A|230:CD (LYS)       
            82.48                B|230:CD (LYS)       
            81.91                A|28:CD2 (LEU)       
            81.91                B|28:CD2 (LEU)       
            81.48                A|31:CD1 (LEU)       
            81.48                B|31:CD1 (LEU)       
            81.40                A|35:OE1 (GLN)       
            81.40                B|35:OE1 (GLN)       
            81.11                B|116:OE1 (GLN)      
            81.11                A|116:OE1 (GLN)      
            79.41                A|26:OE1 (GLU)       
            79.41                B|26:OE1 (GLU)       
            78.66                A|116:NE2 (GLN)      
            78.66                B|116:NE2 (GLN)      
            77.58                A|9:CG (ARG)         
            77.58                B|9:CG (ARG)         
            76.78                A|9:CD (ARG)         
            76.78                B|9:CD (ARG)         
            75.93                B|120:OD2 (ASP)      
            75.93                A|120:OD2 (ASP)      
            74.53                A|230:NZ (LYS)       
            74.53                B|230:NZ (LYS)       
            73.83                A|35:NE2 (GLN)       
            73.83                B|35:NE2 (GLN)       
            71.75                B|230:CG (LYS)       
            71.75                A|230:CG (LYS)       
            71.30                A|120:OD1 (ASP)      
            71.30                B|120:OD1 (ASP)      
            69.12                B|23:CE1 (TYR)       
            69.12                A|23:CE1 (TYR)       
            66.64                A|234:CE (LYS)       
            66.64                B|234:CE (LYS)       
            65.88                A|98:OD1 (ASP)       
            65.88                B|98:OD1 (ASP)       
            65.44                B|98:OD2 (ASP)       
            65.44                A|98:OD2 (ASP)       
            60.19                B|22:CD (LYS)        
            60.19                A|22:CD (LYS)        
            60.11                B|9:NE (ARG)         
            60.11                A|9:NE (ARG)         
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.540
        12.5     A|186:O(HIS)        
        10.4     A|186:C(HIS)        
         8.6     A|187:CD(PRO)       
         8.2     A|187:N(PRO)        
         8.1     A|86:CA(ASP)        
         8.0     A|186:CA(HIS)       
         7.7     A|10:C(PRO)         
         7.4     A|217:O(GLU)        
         7.3     B|215:CB(LEU)       
         7.1     A|187:CA(PRO)       
         7.1     A|185:C(THR)        
         7.0     B|155:C(TRP)        
         6.6     A|86:N(ASP)         
         6.5     A|215:CD2(LEU)      
         6.3     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.3     B|222:O(PHE)        
         6.1     A|10:CA(PRO)        
         6.1     A|87:C(PRO)         
         6.1     A|87:CA(PRO)        
         6.0     A|247:CD2(LEU)      
         6.0     A|85:C(ASN)         
         6.0     B|186:CA(HIS)       
         6.0     A|86:O(ASP)         
         5.9     A|186:N(HIS)        
         5.7     A|87:CB(PRO)        
         5.4     B|187:CA(PRO)       
         5.4     B|10:CA(PRO)        
         5.4     A|187:C(PRO)        
         5.4     B|215:CA(LEU)       
         5.4     A|86:OD1(ASP)       
         5.3     A|93:O(LEU)         
         5.2     A|9:CA(ARG)         
         5.2     A|11:C(PRO)         
         5.2     A|185:O(THR)        
         5.1     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     B|186:C(HIS)        
         4.9     B|12:CA(LEU)        
         4.8     B|184:CG(ARG)       
         4.8     A|94:CB(GLU)        
         4.8     B|156:N(ASP)        
         4.8     B|104:CD1(LEU)      
         4.7     B|216:CA(PRO)       
         4.7     B|156:CA(ASP)       
         4.7     B|86:CA(ASP)        
         4.6     A|58:CD1(LEU)       
         4.6     B|89:CA(GLU)        
         4.6     B|86:N(ASP)         
         4.5     B|87:CA(PRO)        
         4.5     B|85:CA(ASN)        
         4.5     B|90:CD(PRO)        
         4.5     B|222:C(PHE)        
         4.5     A|207:CG2(ILE)      
         4.5     B|122:CB(LYS)       
         4.5     A|93:C(LEU)         
         4.4     B|223:CB(MET)       
         4.4     A|84:C(VAL)         
         4.4     B|46:CA(TYR)        
         4.4     A|46:CA(TYR)        
         4.3     A|9:O(ARG)          
         4.3     A|11:N(PRO)         
         4.3     A|89:CB(GLU)        
         4.2     A|247:CA(LEU)       
         4.2     A|90:CA(PRO)        
         4.2     B|155:CA(TRP)       
         4.2     B|101:CA(PRO)       
         4.2     B|11:CA(PRO)        
         4.1     B|104:CA(LEU)       
         4.1     A|90:C(PRO)         
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     A|101:CA(PRO)       
         4.1     B|218:N(GLU)        
         4.1     B|122:N(LYS)        
         4.1     B|187:N(PRO)        
         4.1     A|216:C(PRO)        
         4.1     A|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     A|219:N(THR)        
         4.0     B|20:CA(LEU)        
         4.0     B|9:CA(ARG)         
         4.0     A|86:C(ASP)         
         4.0     A|90:CG(PRO)        
         3.9     A|220:SD(MET)       
         3.9     B|178:CB(GLU)       
         3.9     A|216:CD(PRO)       
         3.9     B|46:O(TYR)         
         3.9     B|219:CB(THR)       
         3.9     B|90:C(PRO)         
         3.9     A|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.9     A|152:O(PRO)        
         3.8     B|187:CD(PRO)       
         3.8     B|11:C(PRO)         
         3.8     B|152:O(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     B|90:CA(PRO)        
         3.8     B|218:O(GLU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
