 
 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       0.520      2550.60       0.541
     ANGL bond angles (degs)        6406       2.000        1.23       0.766      7510.47       1.172
     TORS split-harmonic tors       1049       0.000       22.98       1.468         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.98                  3110.91       2.966
     TRIG.onal planes (angs)         110       2.000      0.0078       0.391        33.68       0.306
     PLAN general plane (angs)       666       5.000      0.0155       0.775      2001.69       3.006
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6763.28       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5083       4.000                             30609.63
     CHIRAL (gelly semiharmon)       584       5.000                                 7.87
     SIM similarity restraint for NCS and/or TARGET                               9347.16
     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     5.3 sigs   134.98 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.225  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.626       1.506      -0.120       0.039      -3.080    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.978     121.700     -13.278       2.500      -5.311    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.577     111.000      11.423       2.700       4.231    A|86:N=CA=C (ASP)
     131.978     121.700     -10.278       2.500      -4.111    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.162     110.500     -11.662       3.000      -3.887    B|104:CD1=CG=CD2 (LEU)
     100.580     111.000      10.420       2.700       3.859    B|222:N=CA=C (PHE)
     100.706     111.000      10.294       2.700       3.812    B|218:N=CA=C (GLU)
     130.910     121.700      -9.210       2.500      -3.684    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.932     111.000      -9.932       2.700      -3.679    B|86:N=CA=C (ASP)
     130.723     121.700      -9.023       2.500      -3.609    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.710     121.700      -9.010       2.500      -3.604    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.661     121.700      -8.961       2.500      -3.584    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.724     111.000       9.276       2.700       3.435    B|155:N=CA=C (TRP)
     123.112     115.300      -7.812       2.300      -3.397    B|215:CA=CB=CG (LEU)
     130.173     121.700      -8.473       2.500      -3.389    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.120     111.000      -9.120       2.700      -3.378    B|239:N=CA=C (ASN)
     120.066     111.000      -9.066       2.700      -3.358    A|239:N=CA=C (ASN)
     119.291     113.600      -5.691       1.700      -3.348    A|186:CA=CB=CG (HIS)
     116.614     110.300      -6.314       1.900      -3.323    A|154:N=CA=CB (THR)
     120.738     112.100      -8.638       2.600      -3.322    A|87:N=CA=C (PRO)
     129.980     121.700      -8.280       2.500      -3.312    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     134.915     127.000      -7.915       2.400      -3.298    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.673     111.000      -8.673       2.700      -3.212    B|292:N=CA=C (ARG)
     119.627     111.000      -8.627       2.700      -3.195    A|147:N=CA=C (LYS)
     116.347     110.600      -5.747       1.800      -3.193    B|156:N=CA=CB (ASP)
     119.458     111.000      -8.458       2.700      -3.133    A|292:N=CA=C (ARG)
     119.385     111.000      -8.385       2.700      -3.105    B|122:N=CA=C (LYS)
     116.596     110.400      -6.196       2.000      -3.098    A|86:CB=CA=C (ASP)
     118.149     111.700      -6.449       2.100      -3.071    A|87:CB=CA=C (PRO)
     102.718     111.000       8.282       2.700       3.067    A|93:N=CA=C (LEU)
     102.726     111.000       8.274       2.700       3.065    B|223:N=CA=C (MET)
     125.661     117.100      -8.561       2.800      -3.058    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.047     113.400      -6.647       2.200      -3.022    B|178:CA=CB=CG (GLU)
     102.857     111.000       8.143       2.700       3.016    B|46:N=CA=C (TYR)
     129.211     121.700      -7.511       2.500      -3.004    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.873      90.000      86.127      20.000       4.306    B|81:CA=CB=CG=CD1 (PHE)
       8.673      90.000      81.327      20.000       4.066    B|53:CA=CB=CG=CD1 (TRP)
       9.757      90.000      80.243      20.000       4.012    A|53:CA=CB=CG=CD1 (TRP)
       9.762      90.000      80.238      20.000       4.012    A|81:CA=CB=CG=CD1 (PHE)
    -119.895     -60.000      59.895      15.000       3.993    B|60:N=CA=CB=CG (MET)
    -119.478     -60.000      59.478      15.000       3.965    A|60:N=CA=CB=CG (MET)
    -121.376    -180.000     -58.624      15.000      -3.908    B|31:N=CA=CB=CG (LEU)
    -118.424     -60.000      58.424      15.000       3.895    A|122:N=CA=CB=CG (LYS)
      12.284      90.000      77.716      20.000       3.886    A|139:CA=CB=CG=CD1 (TYR)
    -121.803    -180.000     -58.197      15.000      -3.880    B|94:N=CA=CB=CG (GLU)
     121.886     180.000      58.114      15.000       3.874    A|58:CA=CB=CG=CD2 (LEU)
      12.950      90.000      77.050      20.000       3.853    B|139:CA=CB=CG=CD1 (TYR)
     122.654     180.000      57.346      15.000       3.823    B|201:CG=CD=CE=NZ (LYS)
     116.676      60.000     -56.676      15.000      -3.778    B|223:CB=CG=SD=CE (MET)
    -123.672    -180.000     -56.328      15.000      -3.755    B|242:N=CA=CB=CG2 (THR)
    -115.915     -60.000      55.915      15.000       3.728    B|208:N=CA=CB=CG (LEU)
       4.387      60.000      55.613      15.000       3.708    B|215:N=CA=CB=CG (LEU)
     124.403     180.000      55.597      15.000       3.706    A|201:CG=CD=CE=NZ (LYS)
     124.435     180.000      55.565      15.000       3.704    A|289:CA=CB=CG=CD2 (LEU)
    -124.510    -180.000     -55.490      15.000      -3.699    A|31:N=CA=CB=CG (LEU)
     124.619     180.000      55.381      15.000       3.692    B|289:CA=CB=CG=CD2 (LEU)
     114.693      60.000     -54.693      15.000      -3.646    A|22:CB=CG=CD=CE (LYS)
    -125.575    -180.000     -54.425      15.000      -3.628    B|287:N=CA=CB=SG (CYS)
     126.024     180.000      53.976      15.000       3.598    B|220:CA=CB=CG=SD (MET)
    -126.031    -180.000     -53.969      15.000      -3.598    A|275:CA=CB=CG=CD (ARG)
    -126.068    -180.000     -53.932      15.000      -3.595    B|275:CA=CB=CG=CD (ARG)
    -126.348    -180.000     -53.652      15.000      -3.577    B|20:N=CA=CB=CG (LEU)
    -113.637     -60.000      53.637      15.000       3.576    A|206:CB=CG=CD=CE (LYS)
    -126.443    -180.000     -53.557      15.000      -3.570    A|287:N=CA=CB=SG (CYS)
    -112.763     -60.000      52.763      15.000       3.518    B|206:CB=CG=CD=CE (LYS)
     127.805     180.000      52.195      15.000       3.480    A|111:CA=CB=CG=CD2 (LEU)
     127.809     180.000      52.191      15.000       3.479    B|111:CA=CB=CG=CD2 (LEU)
    -112.191     -60.000      52.191      15.000       3.479    B|58:CA=CB=CG=CD2 (LEU)
     129.041     180.000      50.959      15.000       3.397    A|16:CG=CD=CE=NZ (LYS)
    -129.476    -180.000     -50.524      15.000      -3.368    A|93:CA=CB=CG=CD2 (LEU)
    -110.154     -60.000      50.154      15.000       3.344    A|58:N=CA=CB=CG (LEU)
     129.942     180.000      50.058      15.000       3.337    B|104:CA=CB=CG=CD2 (LEU)
    -131.081    -180.000     -48.919      15.000      -3.261    A|12:N=CA=CB=CG (LEU)
    -108.781     -60.000      48.781      15.000       3.252    A|122:CB=CG=CD=CE (LYS)
    -108.633     -60.000      48.633      15.000       3.242    A|220:N=CA=CB=CG (MET)
     108.079      60.000     -48.079      15.000      -3.205    A|94:CA=CB=CG=CD (GLU)
    -131.958    -180.000     -48.042      15.000      -3.203    B|260:N=CA=CB=CG (MET)
     -12.023     -60.000     -47.977      15.000      -3.198    B|72:N=CA=CB=CG (ARG)
    -132.662    -180.000     -47.338      15.000      -3.156    A|186:N=CA=CB=CG (HIS)
    -107.193     -60.000      47.193      15.000       3.146    B|58:N=CA=CB=CG (LEU)
    -106.859     -60.000      46.859      15.000       3.124    A|209:N=CA=CB=CG (GLU)
    -133.339    -180.000     -46.661      15.000      -3.111    A|292:N=CA=CB=CG (ARG)
    -133.516    -180.000     -46.484      15.000      -3.099    A|7:N=CA=CB=CG2 (THR)
    -133.672    -180.000     -46.328      15.000      -3.089    B|292:N=CA=CB=CG (ARG)
    -106.188     -60.000      46.188      15.000       3.079    B|209:N=CA=CB=CG (GLU)
    -134.226    -180.000     -45.774      15.000      -3.052    A|182:CA=CB=CG=CD2 (LEU)
    -134.340    -180.000     -45.660      15.000      -3.044    B|182:CA=CB=CG=CD2 (LEU)
     105.645      60.000     -45.645      15.000      -3.043    A|122:CA=CB=CG=CD (LYS)
    -105.231     -60.000      45.231      15.000       3.015    B|41:CA=CB=CG=CD2 (LEU)
    -105.210     -60.000      45.210      15.000       3.014    B|234:N=CA=CB=CG (LYS)
    -134.903    -180.000     -45.097      15.000      -3.006    A|289:N=CA=CB=CG (LEU)
    -105.031     -60.000      45.031      15.000       3.002    A|41: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       3.284    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.099    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
       2.661       3.460       0.799       0.200       3.995    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.110       3.870       0.760       0.200       3.800    B|215:CB(LEU)=B|216:CA(PRO)
       2.877       3.590       0.713       0.200       3.564    A|111:CA=CD1 (LEU)
       2.888       3.590       0.702       0.200       3.512    B|111:CA=CD1 (LEU)
       2.911       3.590       0.679       0.200       3.394    B|31:CA=CD2 (LEU)
       2.786       3.460       0.674       0.200       3.372    B|24:O(PHE)=B|28:CD2(LEU)
       2.767       3.440       0.673       0.200       3.367    A|217:O(GLU)=A|218:CB(GLU)
       2.769       3.440       0.671       0.200       3.355    A|93:O(LEU)=A|94:CB(GLU)
       2.929       3.590       0.661       0.200       3.303    A|58:CA=CD1 (LEU)
       2.931       3.590       0.659       0.200       3.297    A|289:CA=CD1 (LEU)
       2.615       3.270       0.655       0.200       3.277    A|86:O(ASP)=A|87:C(PRO)
       2.936       3.590       0.654       0.200       3.270    B|289:CA=CD1 (LEU)
       2.850       3.470       0.620       0.200       3.101    B|218:O(GLU)=B|219:CB(THR)
       2.574       3.190       0.616       0.200       3.079    A|186:O(HIS)=A|187:CD(PRO)
       2.983       3.590       0.607       0.200       3.037    B|104:CA=CD1 (LEU)
       2.964       3.570       0.606       0.200       3.029    A|86:CA(ASP)=A|87:CD(PRO)
       2.937       3.540       0.603       0.200       3.013    B|122:CB=CE (LYS)
 

  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)
             5.22                A|21:O (ILE)         
             5.06                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.37                A|7:C (THR)          
             3.52                A|21:CG2 (ILE)       
             3.40                A|21:CA (ILE)        
             3.23                A|80:O (PRO)         
             3.23                B|80:O (PRO)         
             3.17                A|21:C (ILE)         
             3.10                A|21:CG1 (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)        
            95.44                A|35:CG (GLN)        
            95.44                B|35:CG (GLN)        
            93.09                B|154:CG2 (THR)      
            93.09                A|154:CG2 (THR)      
            91.12                A|31:CD2 (LEU)       
            91.12                B|31:CD2 (LEU)       
            90.74                A|154:OG1 (THR)      
            90.74                B|154:OG1 (THR)      
            89.50                A|260:CG (MET)       
            89.50                B|260:CG (MET)       
            89.04                B|104:CD1 (LEU)      
            89.04                A|104:CD1 (LEU)      
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            87.86                B|28:CD1 (LEU)       
            87.86                A|28:CD1 (LEU)       
            87.10                A|22:CG (LYS)        
            87.10                B|22:CG (LYS)        
            86.29                A|260:CE (MET)       
            86.29                B|260:CE (MET)       
            86.11                B|177:NE2 (GLN)      
            86.11                A|177:NE2 (GLN)      
            84.74                B|104:CD2 (LEU)      
            84.74                A|104:CD2 (LEU)      
            84.38                A|230:CE (LYS)       
            84.38                B|230:CE (LYS)       
            84.31                B|26:OE2 (GLU)       
            84.31                A|26:OE2 (GLU)       
            83.04                A|28:CD2 (LEU)       
            83.04                B|28:CD2 (LEU)       
            81.78                B|116:NE2 (GLN)      
            81.78                A|116:NE2 (GLN)      
            81.20                A|230:CD (LYS)       
            81.20                B|230:CD (LYS)       
            80.75                A|31:CD1 (LEU)       
            80.75                B|31:CD1 (LEU)       
            80.29                A|26:OE1 (GLU)       
            80.29                B|26:OE1 (GLU)       
            78.86                A|35:OE1 (GLN)       
            78.86                B|35:OE1 (GLN)       
            77.70                A|9:CG (ARG)         
            77.70                B|9:CG (ARG)         
            77.52                B|116:OE1 (GLN)      
            77.52                A|116:OE1 (GLN)      
            77.10                A|9:CD (ARG)         
            77.10                B|9:CD (ARG)         
            75.10                A|120:OD2 (ASP)      
            75.10                B|120:OD2 (ASP)      
            75.02                A|234:CG (LYS)       
            75.02                B|234:CG (LYS)       
            73.33                A|230:NZ (LYS)       
            73.33                B|230:NZ (LYS)       
            73.26                A|35:NE2 (GLN)       
            73.26                B|35:NE2 (GLN)       
            72.75                B|120:OD1 (ASP)      
            72.75                A|120:OD1 (ASP)      
            67.83                B|23:CE1 (TYR)       
            67.83                A|23:CE1 (TYR)       
            67.04                A|234:CD (LYS)       
            67.04                B|234:CD (LYS)       
            66.99                B|234:CE (LYS)       
            66.99                A|234:CE (LYS)       
            63.29                A|230:CG (LYS)       
            63.29                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.398
         7.8     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         6.9     B|155:C(TRP)        
         6.6     A|186:O(HIS)        
         6.4     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.0     A|186:CA(HIS)       
         6.0     A|187:CA(PRO)       
         6.0     A|10:CA(PRO)        
         5.9     A|86:O(ASP)         
         5.9     B|187:CA(PRO)       
         5.8     A|86:N(ASP)         
         5.7     A|187:CD(PRO)       
         5.6     A|85:C(ASN)         
         5.6     B|215:CA(LEU)       
         5.5     A|87:C(PRO)         
         5.5     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     A|186:C(HIS)        
         5.2     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.0     B|186:CA(HIS)       
         5.0     A|187:N(PRO)        
         5.0     A|90:CD(PRO)        
         5.0     B|222:O(PHE)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.8     B|156:CA(ASP)       
         4.8     A|187:C(PRO)        
         4.7     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.6     A|87:CA(PRO)        
         4.5     B|46:CA(TYR)        
         4.5     B|86:N(ASP)         
         4.5     A|215:CD2(LEU)      
         4.5     A|46:CA(TYR)        
         4.4     A|86:C(ASP)         
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.3     B|11:CA(PRO)        
         4.3     B|104:CA(LEU)       
         4.3     A|89:CB(GLU)        
         4.3     A|152:O(PRO)        
         4.3     B|11:C(PRO)         
         4.2     B|89:CA(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     A|9:CA(ARG)         
         4.2     B|152:O(PRO)        
         4.2     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     A|217:O(GLU)        
         4.2     A|205:OE1(GLN)      
         4.1     A|11:N(PRO)         
         4.1     B|122:N(LYS)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     A|218:CB(GLU)       
         4.0     A|58:CA(LEU)        
         4.0     B|114:CA(LEU)       
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     B|90:C(PRO)         
         4.0     B|46:O(TYR)         
         4.0     B|87:CA(PRO)        
         4.0     B|84:C(VAL)         
         4.0     B|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         3.9     A|9:O(ARG)          
         3.9     A|46:O(TYR)         
         3.9     A|101:CA(PRO)       
         3.9     A|289:CA(LEU)       
         3.9     B|122:CB(LYS)       
         3.8     B|289:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     B|28:CD2(LEU)       
         3.8     B|222:C(PHE)        
         3.8     B|24:O(PHE)         
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.8     A|90:C(PRO)         
         3.7     A|89:C(GLU)         
         3.7     A|99:CA(THR)        
         3.7     B|218:N(GLU)        
         3.7     A|185:O(THR)        
         3.7     B|9:O(ARG)          
         3.7     B|86:C(ASP)         
         3.7     B|186:C(HIS)        
         3.7     B|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     A|185:C(THR)        
         3.7     A|292:CA(ARG)       
         3.6     B|186:CB(HIS)       
         3.6     B|90:CD(PRO)        
         3.6     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)
