 
 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       0.521      2560.36       0.543
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7583.67       1.184
     TORS split-harmonic tors       1049       0.000       22.68       1.450         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.68                  3059.78       2.917
     TRIG.onal planes (angs)         110       2.000      0.0078       0.391        33.70       0.306
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2010.49       3.019
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6790.79       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5065       4.000                             30423.14
     CHIRAL (gelly semiharmon)       584       5.000                                 7.05
     SIM similarity restraint for NCS and/or TARGET                               9212.12
     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                           2.92 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   134.97 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.397       1.338      -0.059       0.019      -3.128    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.966     121.700     -13.266       2.500      -5.307    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.979     110.500     -13.479       3.000      -4.493    B|104:CD1=CG=CD2 (LEU)
      99.430     111.000      11.570       2.700       4.285    A|86:N=CA=C (ASP)
     100.640     111.000      10.360       2.700       3.837    B|218:N=CA=C (GLU)
     121.241     111.000     -10.241       2.700      -3.793    B|86:N=CA=C (ASP)
     130.831     121.700      -9.131       2.500      -3.653    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.632     121.700      -8.932       2.500      -3.573    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.502     121.700      -8.802       2.500      -3.521    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.477     121.700      -8.777       2.500      -3.511    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     116.908     110.300      -6.608       1.900      -3.478    A|154:N=CA=CB (THR)
     130.392     121.700      -8.692       2.500      -3.477    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.661     111.000       9.339       2.700       3.459    B|222:N=CA=C (PHE)
     130.282     121.700      -8.582       2.500      -3.433    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.133     115.300      -7.833       2.300      -3.406    B|215:CA=CB=CG (LEU)
     117.153     110.400      -6.753       2.000      -3.376    A|86:CB=CA=C (ASP)
     116.728     111.000      -5.728       1.700      -3.370    B|104:CB=CG=CD1 (LEU)
     119.312     113.600      -5.712       1.700      -3.360    A|186:CA=CB=CG (HIS)
     130.083     121.700      -8.383       2.500      -3.353    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     101.996     111.000       9.004       2.700       3.335    B|155:N=CA=C (TRP)
     101.997     111.000       9.003       2.700       3.334    A|94:N=CA=C (GLU)
     120.754     112.100      -8.654       2.600      -3.329    A|87:N=CA=C (PRO)
     119.975     111.000      -8.975       2.700      -3.324    A|239:N=CA=C (ASN)
     119.934     111.000      -8.934       2.700      -3.309    B|239:N=CA=C (ASN)
     119.899     111.000      -8.899       2.700      -3.296    A|147:N=CA=C (LYS)
     119.721     111.000      -8.721       2.700      -3.230    B|292:N=CA=C (ARG)
     116.391     110.600      -5.791       1.800      -3.217    B|156:N=CA=CB (ASP)
     103.739     112.100       8.361       2.600       3.216    A|90:N=CA=C (PRO)
     119.555     111.000      -8.555       2.700      -3.168    A|292:N=CA=C (ARG)
     129.496     121.700      -7.796       2.500      -3.118    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.437     121.700      -7.737       2.500      -3.095    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.689     111.000       8.311       2.700       3.078    B|223:N=CA=C (MET)
     102.752     111.000       8.248       2.700       3.055    B|46:N=CA=C (TYR)
     102.831     111.000       8.169       2.700       3.025    A|93:N=CA=C (LEU)
     134.243     127.000      -7.243       2.400      -3.018    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.105     111.000      -8.105       2.700      -3.002    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.783      90.000      85.217      20.000       4.261    B|81:CA=CB=CG=CD1 (PHE)
       8.237      90.000      81.763      20.000       4.088    B|53:CA=CB=CG=CD1 (TRP)
       9.046      90.000      80.954      20.000       4.048    A|53:CA=CB=CG=CD1 (TRP)
     119.917      60.000     -59.917      15.000      -3.994    A|22:CB=CG=CD=CE (LYS)
      10.251      90.000      79.749      20.000       3.987    A|81:CA=CB=CG=CD1 (PHE)
    -120.293    -180.000     -59.707      15.000      -3.980    A|60:N=CA=CB=CG (MET)
    -120.301    -180.000     -59.699      15.000      -3.980    B|60:N=CA=CB=CG (MET)
      11.774      90.000      78.226      20.000       3.911    A|139:CA=CB=CG=CD1 (TYR)
       1.715      60.000      58.285      15.000       3.886    B|215:N=CA=CB=CG (LEU)
      12.438      90.000      77.562      20.000       3.878    B|139:CA=CB=CG=CD1 (TYR)
    -118.030     -60.000      58.030      15.000       3.869    B|31:N=CA=CB=CG (LEU)
    -122.513    -180.000     -57.487      15.000      -3.832    A|31:N=CA=CB=CG (LEU)
    -122.575    -180.000     -57.425      15.000      -3.828    B|242:N=CA=CB=CG2 (THR)
    -115.700     -60.000      55.700      15.000       3.713    A|206:CB=CG=CD=CE (LYS)
    -115.272     -60.000      55.272      15.000       3.685    B|206:CB=CG=CD=CE (LYS)
    -124.962    -180.000     -55.038      15.000      -3.669    B|275:CA=CB=CG=CD (ARG)
    -124.973    -180.000     -55.027      15.000      -3.668    A|275:CA=CB=CG=CD (ARG)
    -114.874     -60.000      54.874      15.000       3.658    B|94:N=CA=CB=CG (GLU)
    -114.693     -60.000      54.693      15.000       3.646    B|234:N=CA=CB=CG (LYS)
    -125.836    -180.000     -54.164      15.000      -3.611    B|287:N=CA=CB=SG (CYS)
    -114.051     -60.000      54.051      15.000       3.603    A|122:CB=CG=CD=CE (LYS)
    -114.043     -60.000      54.043      15.000       3.603    B|208:N=CA=CB=CG (LEU)
     114.035      60.000     -54.035      15.000      -3.602    A|58:CA=CB=CG=CD2 (LEU)
    -126.516    -180.000     -53.484      15.000      -3.566    B|20:N=CA=CB=CG (LEU)
    -126.613    -180.000     -53.387      15.000      -3.559    A|287:N=CA=CB=SG (CYS)
     126.635     180.000      53.365      15.000       3.558    B|111:CA=CB=CG=CD2 (LEU)
     126.915     180.000      53.085      15.000       3.539    A|111:CA=CB=CG=CD2 (LEU)
     127.123     180.000      52.877      15.000       3.525    A|16:CG=CD=CE=NZ (LYS)
    -112.062     -60.000      52.062      15.000       3.471    A|122:N=CA=CB=CG (LYS)
     127.957     180.000      52.043      15.000       3.470    A|289:CA=CB=CG=CD2 (LEU)
     127.978     180.000      52.022      15.000       3.468    B|289:CA=CB=CG=CD2 (LEU)
     129.199     180.000      50.801      15.000       3.387    B|220:CA=CB=CG=SD (MET)
    -130.792    -180.000     -49.208      15.000      -3.281    A|12:N=CA=CB=CG (LEU)
    -131.091    -180.000     -48.909      15.000      -3.261    A|292:N=CA=CB=CG (ARG)
     131.154     180.000      48.846      15.000       3.256    B|104:CA=CB=CG=CD2 (LEU)
    -131.403    -180.000     -48.597      15.000      -3.240    B|292:N=CA=CB=CG (ARG)
     -11.559     -60.000     -48.441      15.000      -3.229    B|72:N=CA=CB=CG (ARG)
    -131.862    -180.000     -48.138      15.000      -3.209    B|260:N=CA=CB=CG (MET)
    -131.881    -180.000     -48.119      15.000      -3.208    A|7:N=CA=CB=CG2 (THR)
    -107.106     -60.000      47.106      15.000       3.140    A|209:N=CA=CB=CG (GLU)
    -106.902     -60.000      46.902      15.000       3.127    B|41:CA=CB=CG=CD2 (LEU)
    -133.145    -180.000     -46.855      15.000      -3.124    B|223:N=CA=CB=CG (MET)
    -106.430     -60.000      46.430      15.000       3.095    A|41:CA=CB=CG=CD2 (LEU)
    -133.604    -180.000     -46.396      15.000      -3.093    A|182:CA=CB=CG=CD2 (LEU)
    -134.010    -180.000     -45.990      15.000      -3.066    B|182:CA=CB=CG=CD2 (LEU)
    -105.982     -60.000      45.982      15.000       3.065    B|209:N=CA=CB=CG (GLU)
    -105.101     -60.000      45.101      15.000       3.007    A|58:N=CA=CB=CG (LEU)
    -134.907    -180.000     -45.093      15.000      -3.006    A|186:N=CA=CB=CG (HIS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.075       0.020       3.725    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
       3.108       3.870       0.762       0.200       3.811    B|215:CB(LEU)=B|216:CA(PRO)
       2.703       3.460       0.757       0.200       3.787    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.891       3.590       0.699       0.200       3.496    A|111:CA=CD1 (LEU)
       2.894       3.590       0.696       0.200       3.481    B|111:CA=CD1 (LEU)
       2.927       3.590       0.663       0.200       3.317    A|58:CA=CD1 (LEU)
       2.928       3.590       0.662       0.200       3.309    A|289:CA=CD1 (LEU)
       2.611       3.270       0.659       0.200       3.297    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.285    B|289:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.282    B|31:CA=CD2 (LEU)
       2.785       3.440       0.655       0.200       3.276    A|93:O(LEU)=A|94:CB(GLU)
       2.958       3.570       0.612       0.200       3.061    B|18:CA(VAL)=B|19:CD(PRO)
       3.264       3.870       0.606       0.200       3.029    B|186:CB(HIS)=B|187:CA(PRO)
       2.838       3.440       0.602       0.200       3.009    A|217:O(GLU)=A|218:CB(GLU)
       2.969       3.570       0.601       0.200       3.007    A|86:CA(ASP)=A|87:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           11 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)
             5.38                A|21:O (ILE)         
             5.37                A|7:O (THR)          
             4.82                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.37                A|28:CG (LEU)        
             3.36                B|28:CG (LEU)        
             3.25                A|21:CA (ILE)        
             3.18                A|21:CG1 (ILE)       
             3.14                A|21:CG2 (ILE)       
             3.09                A|7:C (THR)          
             3.03                A|21: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
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            95.09                B|35:CG (GLN)        
            95.09                A|35:CG (GLN)        
            94.18                B|154:OG1 (THR)      
            94.18                A|154:OG1 (THR)      
            91.42                A|154:CG2 (THR)      
            91.42                B|154:CG2 (THR)      
            91.18                A|31:CD2 (LEU)       
            91.18                B|31:CD2 (LEU)       
            89.75                A|28:CD1 (LEU)       
            89.75                B|28:CD1 (LEU)       
            89.34                B|260:CG (MET)       
            89.34                A|260:CG (MET)       
            89.03                B|104:CD1 (LEU)      
            89.03                A|104:CD1 (LEU)      
            88.03                A|177:OE1 (GLN)      
            88.03                B|177:OE1 (GLN)      
            86.97                B|22:CG (LYS)        
            86.97                A|22:CG (LYS)        
            86.68                A|260:CE (MET)       
            86.68                B|260:CE (MET)       
            86.30                B|104:CD2 (LEU)      
            86.30                A|104:CD2 (LEU)      
            86.10                A|177:NE2 (GLN)      
            86.10                B|177:NE2 (GLN)      
            85.12                B|26:OE2 (GLU)       
            85.12                A|26:OE2 (GLU)       
            84.46                B|230:CE (LYS)       
            84.46                A|230:CE (LYS)       
            81.74                B|28:CD2 (LEU)       
            81.74                A|28:CD2 (LEU)       
            80.75                A|31:CD1 (LEU)       
            80.75                B|31:CD1 (LEU)       
            80.70                A|116:NE2 (GLN)      
            80.70                B|116:NE2 (GLN)      
            80.14                A|26:OE1 (GLU)       
            80.14                B|26:OE1 (GLU)       
            80.11                B|230:CD (LYS)       
            80.11                A|230:CD (LYS)       
            79.13                A|35:OE1 (GLN)       
            79.13                B|35:OE1 (GLN)       
            77.80                A|116:OE1 (GLN)      
            77.80                B|116:OE1 (GLN)      
            75.55                A|9:CG (ARG)         
            75.55                B|9:CG (ARG)         
            75.26                A|9:CD (ARG)         
            75.26                B|9:CD (ARG)         
            74.85                A|120:OD2 (ASP)      
            74.85                B|120:OD2 (ASP)      
            73.35                B|230:NZ (LYS)       
            73.35                A|230:NZ (LYS)       
            73.12                A|35:NE2 (GLN)       
            73.12                B|35:NE2 (GLN)       
            72.54                B|120:OD1 (ASP)      
            72.54                A|120:OD1 (ASP)      
            67.32                B|23:CE1 (TYR)       
            67.32                A|23:CE1 (TYR)       
            65.84                A|234:CG (LYS)       
            65.84                B|234:CG (LYS)       
            62.31                A|234:CE (LYS)       
            62.31                B|234:CE (LYS)       
            61.30                B|234:CD (LYS)       
            61.30                A|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.375
         7.5     A|86:CA(ASP)        
         7.3     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.1     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.6     A|86:N(ASP)         
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.6     B|10:CA(PRO)        
         5.3     A|87:C(PRO)         
         5.3     A|186:O(HIS)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.9     B|156:CA(ASP)       
         4.8     A|90:CD(PRO)        
         4.7     A|84:C(VAL)         
         4.7     A|187:N(PRO)        
         4.6     B|86:N(ASP)         
         4.6     B|222:O(PHE)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.6     A|89:O(GLU)         
         4.5     A|86:C(ASP)         
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     B|104:CD1(LEU)      
         4.4     A|186:C(HIS)        
         4.4     A|186:CB(HIS)       
         4.4     A|9:CA(ARG)         
         4.4     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.3     B|216:CA(PRO)       
         4.3     B|186:CB(HIS)       
         4.3     A|89:CA(GLU)        
         4.2     A|187:C(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.1     A|94:CB(GLU)        
         4.1     B|85:CA(ASN)        
         4.1     B|89:CA(GLU)        
         4.1     A|84:CA(VAL)        
         4.1     B|11:C(PRO)         
         4.1     A|215:CD2(LEU)      
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     A|90:C(PRO)         
         4.1     A|90:N(PRO)         
         4.0     B|46:O(TYR)         
         4.0     B|87:CA(PRO)        
         4.0     B|104:CA(LEU)       
         4.0     A|111:CA(LEU)       
         4.0     A|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     A|89:C(GLU)         
         4.0     B|90:C(PRO)         
         4.0     A|11:N(PRO)         
         4.0     A|58:CA(LEU)        
         3.9     B|155:CA(TRP)       
         3.9     A|289:CA(LEU)       
         3.9     B|122:N(LYS)        
         3.9     B|84:C(VAL)         
         3.9     B|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.8     A|131:CA(ASN)       
         3.8     A|90:CA(PRO)        
         3.8     B|90:CD(PRO)        
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     B|292:CA(ARG)       
         3.7     A|131:C(ASN)        
         3.7     A|292:CA(ARG)       
         3.7     A|114:CA(LEU)       
         3.7     A|205:OE1(GLN)      
         3.7     B|9:O(ARG)          
         3.7     B|89:CB(GLU)        
         3.7     B|178:CB(GLU)       
         3.7     B|86:C(ASP)         
         3.7     A|152:O(PRO)        
         3.7     B|218:N(GLU)        
         3.7     B|152:O(PRO)        
         3.7     B|122:CA(LYS)       
         3.6     A|199:CA(ASN)       
         3.6     B|122:CB(LYS)       
         3.6     A|99:CA(THR)        
         3.6     B|222:C(PHE)        
         3.6     B|199:CA(ASN)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
