 
 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      2546.79       0.540
     ANGL bond angles (degs)        6406       2.000        1.22       0.765      7505.45       1.172
     TORS split-harmonic tors       1049       0.000       22.97       1.468         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.97                  3110.76       2.965
     TRIG.onal planes (angs)         110       2.000      0.0078       0.391        33.71       0.306
     PLAN general plane (angs)       666       5.000      0.0155       0.775      2000.72       3.004
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6760.32       1.433
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             30608.61
     CHIRAL (gelly semiharmon)       584       5.000                                 7.81
     SIM similarity restraint for NCS and/or TARGET                               9336.29
     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   134.99 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      -3.066    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.988     121.700     -13.288       2.500      -5.315    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.584     111.000      11.416       2.700       4.228    A|86:N=CA=C (ASP)
     131.968     121.700     -10.268       2.500      -4.107    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.168     110.500     -11.668       3.000      -3.889    B|104:CD1=CG=CD2 (LEU)
     100.563     111.000      10.437       2.700       3.866    B|222:N=CA=C (PHE)
     100.697     111.000      10.303       2.700       3.816    B|218:N=CA=C (GLU)
     120.963     111.000      -9.963       2.700      -3.690    B|86:N=CA=C (ASP)
     130.908     121.700      -9.208       2.500      -3.683    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.744     121.700      -9.044       2.500      -3.618    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.714     121.700      -9.014       2.500      -3.605    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.663     121.700      -8.963       2.500      -3.585    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.726     111.000       9.274       2.700       3.435    B|155:N=CA=C (TRP)
     130.184     121.700      -8.484       2.500      -3.394    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.091     115.300      -7.791       2.300      -3.387    B|215:CA=CB=CG (LEU)
     120.108     111.000      -9.108       2.700      -3.373    B|239:N=CA=C (ASN)
     120.068     111.000      -9.068       2.700      -3.359    A|239:N=CA=C (ASN)
     119.279     113.600      -5.679       1.700      -3.341    A|186:CA=CB=CG (HIS)
     120.767     112.100      -8.667       2.600      -3.334    A|87:N=CA=C (PRO)
     116.607     110.300      -6.307       1.900      -3.319    A|154:N=CA=CB (THR)
     129.974     121.700      -8.274       2.500      -3.309    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     134.928     127.000      -7.928       2.400      -3.303    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.664     111.000      -8.664       2.700      -3.209    B|292:N=CA=C (ARG)
     119.658     111.000      -8.658       2.700      -3.207    A|147:N=CA=C (LYS)
     116.336     110.600      -5.736       1.800      -3.187    B|156:N=CA=CB (ASP)
     119.461     111.000      -8.461       2.700      -3.134    A|292:N=CA=C (ARG)
     119.372     111.000      -8.372       2.700      -3.101    B|122:N=CA=C (LYS)
     116.558     110.400      -6.158       2.000      -3.079    A|86:CB=CA=C (ASP)
     125.699     117.100      -8.599       2.800      -3.071    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.709     111.000       8.291       2.700       3.071    A|93:N=CA=C (LEU)
     102.730     111.000       8.270       2.700       3.063    B|223:N=CA=C (MET)
     120.041     113.400      -6.641       2.200      -3.019    B|178:CA=CB=CG (GLU)
     102.856     111.000       8.144       2.700       3.016    B|46:N=CA=C (TYR)
     118.034     111.700      -6.334       2.100      -3.016    A|87:CB=CA=C (PRO)
     129.205     121.700      -7.505       2.500      -3.002    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     120.605     113.100      -7.505       2.500      -3.002    A|88:N=CA=C (GLY)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.875      90.000      86.125      20.000       4.306    B|81:CA=CB=CG=CD1 (PHE)
       8.649      90.000      81.351      20.000       4.068    B|53:CA=CB=CG=CD1 (TRP)
       9.747      90.000      80.253      20.000       4.013    A|81:CA=CB=CG=CD1 (PHE)
       9.757      90.000      80.243      20.000       4.012    A|53:CA=CB=CG=CD1 (TRP)
    -119.880     -60.000      59.880      15.000       3.992    B|60:N=CA=CB=CG (MET)
    -119.497     -60.000      59.497      15.000       3.966    A|60:N=CA=CB=CG (MET)
    -121.275    -180.000     -58.725      15.000      -3.915    B|31:N=CA=CB=CG (LEU)
    -118.425     -60.000      58.425      15.000       3.895    A|122:N=CA=CB=CG (LYS)
      12.276      90.000      77.724      20.000       3.886    A|139:CA=CB=CG=CD1 (TYR)
    -121.835    -180.000     -58.165      15.000      -3.878    B|94:N=CA=CB=CG (GLU)
     121.959     180.000      58.041      15.000       3.869    A|58:CA=CB=CG=CD2 (LEU)
      12.939      90.000      77.061      20.000       3.853    B|139:CA=CB=CG=CD1 (TYR)
     122.671     180.000      57.329      15.000       3.822    B|201:CG=CD=CE=NZ (LYS)
     116.682      60.000     -56.682      15.000      -3.779    B|223:CB=CG=SD=CE (MET)
    -123.664    -180.000     -56.336      15.000      -3.756    B|242:N=CA=CB=CG2 (THR)
    -115.921     -60.000      55.921      15.000       3.728    B|208:N=CA=CB=CG (LEU)
       4.400      60.000      55.600      15.000       3.707    B|215:N=CA=CB=CG (LEU)
     124.406     180.000      55.594      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)
    -124.588    -180.000     -55.412      15.000      -3.694    A|31:N=CA=CB=CG (LEU)
     124.597     180.000      55.403      15.000       3.694    B|289:CA=CB=CG=CD2 (LEU)
     114.793      60.000     -54.793      15.000      -3.653    A|22:CB=CG=CD=CE (LYS)
    -125.568    -180.000     -54.432      15.000      -3.629    B|287:N=CA=CB=SG (CYS)
     126.018     180.000      53.982      15.000       3.599    B|220:CA=CB=CG=SD (MET)
    -126.040    -180.000     -53.960      15.000      -3.597    A|275:CA=CB=CG=CD (ARG)
    -126.064    -180.000     -53.936      15.000      -3.596    B|275:CA=CB=CG=CD (ARG)
    -126.359    -180.000     -53.641      15.000      -3.576    B|20:N=CA=CB=CG (LEU)
    -113.612     -60.000      53.612      15.000       3.574    A|206:CB=CG=CD=CE (LYS)
    -126.441    -180.000     -53.559      15.000      -3.571    A|287:N=CA=CB=SG (CYS)
    -112.777     -60.000      52.777      15.000       3.518    B|206:CB=CG=CD=CE (LYS)
    -112.196     -60.000      52.196      15.000       3.480    B|58:CA=CB=CG=CD2 (LEU)
     127.812     180.000      52.188      15.000       3.479    A|111:CA=CB=CG=CD2 (LEU)
     127.824     180.000      52.176      15.000       3.478    B|111:CA=CB=CG=CD2 (LEU)
     129.016     180.000      50.984      15.000       3.399    A|16:CG=CD=CE=NZ (LYS)
    -129.471    -180.000     -50.529      15.000      -3.369    A|93:CA=CB=CG=CD2 (LEU)
    -110.201     -60.000      50.201      15.000       3.347    A|58:N=CA=CB=CG (LEU)
     129.918     180.000      50.082      15.000       3.339    B|104:CA=CB=CG=CD2 (LEU)
    -131.095    -180.000     -48.905      15.000      -3.260    A|12:N=CA=CB=CG (LEU)
    -108.789     -60.000      48.789      15.000       3.253    A|122:CB=CG=CD=CE (LYS)
    -108.602     -60.000      48.602      15.000       3.240    A|220:N=CA=CB=CG (MET)
     108.106      60.000     -48.106      15.000      -3.207    A|94:CA=CB=CG=CD (GLU)
    -131.958    -180.000     -48.042      15.000      -3.203    B|260:N=CA=CB=CG (MET)
     -12.039     -60.000     -47.961      15.000      -3.197    B|72:N=CA=CB=CG (ARG)
    -132.662    -180.000     -47.338      15.000      -3.156    A|186:N=CA=CB=CG (HIS)
    -107.194     -60.000      47.194      15.000       3.146    B|58:N=CA=CB=CG (LEU)
    -106.849     -60.000      46.849      15.000       3.123    A|209:N=CA=CB=CG (GLU)
    -133.344    -180.000     -46.656      15.000      -3.110    A|292:N=CA=CB=CG (ARG)
    -133.534    -180.000     -46.466      15.000      -3.098    A|7:N=CA=CB=CG2 (THR)
    -133.670    -180.000     -46.330      15.000      -3.089    B|292:N=CA=CB=CG (ARG)
    -106.191     -60.000      46.191      15.000       3.079    B|209:N=CA=CB=CG (GLU)
    -134.206    -180.000     -45.794      15.000      -3.053    A|182:CA=CB=CG=CD2 (LEU)
     105.650      60.000     -45.650      15.000      -3.043    A|122:CA=CB=CG=CD (LYS)
    -134.373    -180.000     -45.627      15.000      -3.042    B|182:CA=CB=CG=CD2 (LEU)
    -105.228     -60.000      45.228      15.000       3.015    B|41:CA=CB=CG=CD2 (LEU)
    -105.182     -60.000      45.182      15.000       3.012    B|234:N=CA=CB=CG (LYS)
    -134.913    -180.000     -45.087      15.000      -3.006    A|289:N=CA=CB=CG (LEU)
    -105.028     -60.000      45.028      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       3.287    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.104    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
       2.666       3.460       0.794       0.200       3.972    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       3.563    A|111:CA=CD1 (LEU)
       2.887       3.590       0.703       0.200       3.513    B|111:CA=CD1 (LEU)
       2.911       3.590       0.679       0.200       3.393    B|31:CA=CD2 (LEU)
       2.787       3.460       0.673       0.200       3.365    B|24:O(PHE)=B|28:CD2(LEU)
       2.768       3.440       0.672       0.200       3.362    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       3.304    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)
       2.573       3.190       0.617       0.200       3.083    A|186:O(HIS)=A|187:CD(PRO)
       2.983       3.590       0.607       0.200       3.036    B|104:CA=CD1 (LEU)
       2.964       3.570       0.606       0.200       3.032    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)         
             5.08                A|7:O (THR)          
             4.82                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)         
             3.12                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)      
            91.14                A|31:CD2 (LEU)       
            91.14                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                A|104:CD1 (LEU)      
            89.04                B|104:CD1 (LEU)      
            88.04                A|177:OE1 (GLN)      
            88.04                B|177:OE1 (GLN)      
            87.90                A|28:CD1 (LEU)       
            87.90                B|28:CD1 (LEU)       
            87.09                A|22:CG (LYS)        
            87.09                B|22:CG (LYS)        
            86.30                B|260:CE (MET)       
            86.30                A|260:CE (MET)       
            86.11                B|177:NE2 (GLN)      
            86.11                A|177:NE2 (GLN)      
            84.75                B|104:CD2 (LEU)      
            84.75                A|104:CD2 (LEU)      
            84.40                A|230:CE (LYS)       
            84.40                B|230:CE (LYS)       
            84.31                B|26:OE2 (GLU)       
            84.31                A|26:OE2 (GLU)       
            83.02                A|28:CD2 (LEU)       
            83.02                B|28:CD2 (LEU)       
            81.77                B|116:NE2 (GLN)      
            81.77                A|116:NE2 (GLN)      
            81.21                A|230:CD (LYS)       
            81.21                B|230:CD (LYS)       
            80.78                A|31:CD1 (LEU)       
            80.78                B|31:CD1 (LEU)       
            80.28                A|26:OE1 (GLU)       
            80.28                B|26:OE1 (GLU)       
            78.87                B|35:OE1 (GLN)       
            78.87                A|35:OE1 (GLN)       
            77.67                A|9:CG (ARG)         
            77.67                B|9:CG (ARG)         
            77.54                B|116:OE1 (GLN)      
            77.54                A|116:OE1 (GLN)      
            77.05                A|9:CD (ARG)         
            77.05                B|9:CD (ARG)         
            75.11                B|120:OD2 (ASP)      
            75.11                A|120:OD2 (ASP)      
            75.02                A|234:CG (LYS)       
            75.02                B|234:CG (LYS)       
            73.36                A|230:NZ (LYS)       
            73.36                B|230:NZ (LYS)       
            73.27                A|35:NE2 (GLN)       
            73.27                B|35:NE2 (GLN)       
            72.76                B|120:OD1 (ASP)      
            72.76                A|120:OD1 (ASP)      
            67.84                B|23:CE1 (TYR)       
            67.84                A|23:CE1 (TYR)       
            67.03                A|234:CD (LYS)       
            67.03                B|234:CD (LYS)       
            66.98                A|234:CE (LYS)       
            66.98                B|234:CE (LYS)       
            63.35                B|230:CG (LYS)       
            63.35                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.395
         7.8     A|10:C(PRO)         
         7.8     A|86:CA(ASP)        
         6.9     B|155:C(TRP)        
         6.7     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)       
         5.9     A|10:CA(PRO)        
         5.9     A|86:O(ASP)         
         5.8     A|86:N(ASP)         
         5.8     B|187:CA(PRO)       
         5.7     A|187:CD(PRO)       
         5.6     A|85:C(ASN)         
         5.5     A|87:C(PRO)         
         5.5     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     A|186:C(HIS)        
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.0     A|187:N(PRO)        
         5.0     B|222:O(PHE)        
         5.0     A|90:CD(PRO)        
         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|84:C(VAL)         
         4.6     A|93:C(LEU)         
         4.6     B|86:N(ASP)         
         4.5     A|87:CA(PRO)        
         4.5     B|46:CA(TYR)        
         4.5     A|215:CD2(LEU)      
         4.5     A|46:CA(TYR)        
         4.4     A|86:C(ASP)         
         4.4     B|104:CD1(LEU)      
         4.4     B|216:CA(PRO)       
         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)         
         4.3     A|9:CA(ARG)         
         4.2     B|89:CA(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     B|152:O(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     A|217:O(GLU)        
         4.1     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)        
         4.0     B|114:CA(LEU)       
         4.0     A|58:CA(LEU)        
         4.0     A|218:CB(GLU)       
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     B|84:C(VAL)         
         4.0     B|87:CA(PRO)        
         4.0     B|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     B|155:CA(TRP)       
         3.9     A|46:O(TYR)         
         3.9     A|9:O(ARG)          
         3.9     A|101:CA(PRO)       
         3.9     A|289:CA(LEU)       
         3.9     B|122:CB(LYS)       
         3.8     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     B|222:C(PHE)        
         3.8     B|28:CD2(LEU)       
         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)         
         3.8     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|186:C(HIS)        
         3.7     B|292:CA(ARG)       
         3.7     B|86:C(ASP)         
         3.7     B|178:CB(GLU)       
         3.7     A|185:C(THR)        
         3.7     B|90:CD(PRO)        
         3.7     A|292:CA(ARG)       
         3.6     B|186:CB(HIS)       
         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)
