 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.537      2723.70       0.577
     ANGL bond angles (degs)        6406       2.000        1.24       0.776      7714.66       1.204
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3156.13       3.009
     TRIG.onal planes (angs)         110       2.000      0.0083       0.417        38.18       0.347
     PLAN general plane (angs)       666       5.000      0.0158       0.790      2078.39       3.121
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6798.56       1.441
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             30940.76
     CHIRAL (gelly semiharmon)       584       5.000                                 7.90
     SIM similarity restraint for NCS and/or TARGET                               9817.84
     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                           2.96 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   135.23 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.242  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.658       1.506      -0.152       0.039      -3.886    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.234     121.700     -13.534       2.500      -5.413    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.777     111.000      12.223       2.700       4.527    A|86:N=CA=C (ASP)
      99.492     111.000      11.508       2.700       4.262    B|222:N=CA=C (PHE)
     132.147     121.700     -10.447       2.500      -4.179    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.853     111.000      11.147       2.700       4.129    B|218:N=CA=C (GLU)
     121.599     111.000     -10.599       2.700      -3.926    B|86:N=CA=C (ASP)
     122.178     111.600     -10.578       2.700      -3.918    B|185:CB=CA=C (THR)
     131.126     121.700      -9.426       2.500      -3.770    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.962     121.700      -9.262       2.500      -3.705    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     123.767     115.300      -8.467       2.300      -3.681    B|215:CA=CB=CG (LEU)
     130.836     121.700      -9.136       2.500      -3.654    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     135.762     127.000      -8.762       2.400      -3.651    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     121.449     110.500     -10.949       3.000      -3.650    B|104:CD1=CG=CD2 (LEU)
     130.770     121.700      -9.070       2.500      -3.628    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.518     111.000       9.482       2.700       3.512    B|155:N=CA=C (TRP)
     130.342     121.700      -8.642       2.500      -3.457    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.250     111.000      -9.250       2.700      -3.426    A|239:N=CA=C (ASN)
     120.184     111.000      -9.184       2.700      -3.402    B|239:N=CA=C (ASN)
     101.923     111.000       9.077       2.700       3.362    A|93:N=CA=C (LEU)
     126.278     117.100      -9.178       2.800      -3.278    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     102.173     111.000       8.827       2.700       3.269    A|186:N=CA=C (HIS)
     119.799     111.000      -8.799       2.700      -3.259    A|147:N=CA=C (LYS)
     119.789     111.000      -8.789       2.700      -3.255    B|122:N=CA=C (LYS)
     116.468     110.300      -6.168       1.900      -3.247    A|154:N=CA=CB (THR)
     120.465     112.100      -8.365       2.600      -3.217    A|87:N=CA=C (PRO)
     118.403     111.700      -6.703       2.100      -3.192    A|87:CB=CA=C (PRO)
     119.529     111.000      -8.529       2.700      -3.159    B|292:N=CA=C (ARG)
     120.902     113.100      -7.802       2.500      -3.121    B|88:N=CA=C (GLY)
     116.214     110.600      -5.614       1.800      -3.119    B|89:N=CA=CB (GLU)
     120.230     113.400      -6.830       2.200      -3.105    B|178:CA=CB=CG (GLU)
     129.419     121.700      -7.719       2.500      -3.088    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.329     111.000      -8.329       2.700      -3.085    A|292:N=CA=C (ARG)
     134.352     127.000      -7.352       2.400      -3.063    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     118.775     113.600      -5.175       1.700      -3.044    A|186:CA=CB=CG (HIS)
     116.065     110.600      -5.465       1.800      -3.036    B|156:N=CA=CB (ASP)
     102.838     111.000       8.162       2.700       3.023    B|46:N=CA=C (TYR)
     102.887     111.000       8.113       2.700       3.005    B|223:N=CA=C (MET)
     115.396     121.100       5.704       1.900       3.002    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.047      90.000      86.953      20.000       4.348    B|81:CA=CB=CG=CD1 (PHE)
       8.387      90.000      81.613      20.000       4.081    A|81:CA=CB=CG=CD1 (PHE)
       8.491      90.000      81.509      20.000       4.075    B|53:CA=CB=CG=CD1 (TRP)
       9.350      90.000      80.650      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
    -119.926     -60.000      59.926      15.000       3.995    B|60:N=CA=CB=CG (MET)
    -119.868     -60.000      59.868      15.000       3.991    A|58:N=CA=CB=CG (LEU)
     120.582     180.000      59.418      15.000       3.961    A|289:CA=CB=CG=CD2 (LEU)
     120.599     180.000      59.401      15.000       3.960    B|289:CA=CB=CG=CD2 (LEU)
    -119.347     -60.000      59.347      15.000       3.956    A|60:N=CA=CB=CG (MET)
    -121.687    -180.000     -58.313      15.000      -3.888    A|93:CA=CB=CG=CD2 (LEU)
     118.193      60.000     -58.193      15.000      -3.880    A|94:CA=CB=CG=CD (GLU)
      12.572      90.000      77.428      20.000       3.871    A|139:CA=CB=CG=CD1 (TYR)
      13.214      90.000      76.786      20.000       3.839    B|139:CA=CB=CG=CD1 (TYR)
    -117.260     -60.000      57.260      15.000       3.817    B|208:N=CA=CB=CG (LEU)
    -116.958     -60.000      56.958      15.000       3.797    A|220:N=CA=CB=CG (MET)
    -123.251    -180.000     -56.749      15.000      -3.783    B|31:N=CA=CB=CG (LEU)
     123.337     180.000      56.663      15.000       3.778    B|220:CA=CB=CG=SD (MET)
    -123.790    -180.000     -56.210      15.000      -3.747    A|31:N=CA=CB=CG (LEU)
     115.771      60.000     -55.771      15.000      -3.718    A|22:CB=CG=CD=CE (LYS)
    -124.305    -180.000     -55.695      15.000      -3.713    B|20:N=CA=CB=CG (LEU)
    -124.517    -180.000     -55.483      15.000      -3.699    A|122:N=CA=CB=CG (LYS)
    -124.693    -180.000     -55.307      15.000      -3.687    B|287:N=CA=CB=SG (CYS)
    -124.809    -180.000     -55.191      15.000      -3.679    B|242:N=CA=CB=CG2 (THR)
    -115.151     -60.000      55.151      15.000       3.677    B|58:N=CA=CB=CG (LEU)
    -125.468    -180.000     -54.532      15.000      -3.635    A|287:N=CA=CB=SG (CYS)
     114.362      60.000     -54.362      15.000      -3.624    A|201:CG=CD=CE=NZ (LYS)
     113.235      60.000     -53.235      15.000      -3.549    A|122:CA=CB=CG=CD (LYS)
     126.822     180.000      53.178      15.000       3.545    B|223:CB=CG=SD=CE (MET)
       6.874      60.000      53.126      15.000       3.542    B|215:N=CA=CB=CG (LEU)
     127.070     180.000      52.930      15.000       3.529    B|104:CA=CB=CG=CD2 (LEU)
    -127.311    -180.000     -52.689      15.000      -3.513    A|275:CA=CB=CG=CD (ARG)
    -127.359    -180.000     -52.641      15.000      -3.509    B|275:CA=CB=CG=CD (ARG)
     112.400      60.000     -52.400      15.000      -3.493    B|201:CG=CD=CE=NZ (LYS)
     128.150     180.000      51.850      15.000       3.457    A|16:CG=CD=CE=NZ (LYS)
     128.307     180.000      51.693      15.000       3.446    A|111:CA=CB=CG=CD2 (LEU)
    -128.705    -180.000     -51.295      15.000      -3.420    B|9:N=CA=CB=CG (ARG)
     128.864     180.000      51.136      15.000       3.409    B|111:CA=CB=CG=CD2 (LEU)
    -110.508     -60.000      50.508      15.000       3.367    B|206:CB=CG=CD=CE (LYS)
    -110.508     -60.000      50.508      15.000       3.367    A|206:CB=CG=CD=CE (LYS)
    -129.540    -180.000     -50.460      15.000      -3.364    B|58:CA=CB=CG=CD2 (LEU)
    -129.849    -180.000     -50.151      15.000      -3.343    B|94:N=CA=CB=CG (GLU)
      10.922      60.000      49.078      15.000       3.272    B|247:N=CA=CB=CG (LEU)
    -131.540    -180.000     -48.460      15.000      -3.231    A|12:N=CA=CB=CG (LEU)
    -131.718    -180.000     -48.282      15.000      -3.219    A|106:CA=CB=CG=CD (LYS)
    -131.963    -180.000     -48.037      15.000      -3.202    A|186:N=CA=CB=CG (HIS)
    -132.089    -180.000     -47.911      15.000      -3.194    A|289:N=CA=CB=CG (LEU)
    -132.305    -180.000     -47.695      15.000      -3.180    B|289:N=CA=CB=CG (LEU)
    -132.330    -180.000     -47.670      15.000      -3.178    B|260:N=CA=CB=CG (MET)
     106.692      60.000     -46.692      15.000      -3.113    B|154:N=CA=CB=CG2 (THR)
    -106.360     -60.000      46.360      15.000       3.091    A|209:N=CA=CB=CG (GLU)
    -106.167     -60.000      46.167      15.000       3.078    B|209:N=CA=CB=CG (GLU)
     -13.912     -60.000     -46.088      15.000      -3.073    B|72:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.070       0.020       3.523    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.093    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
       3.117       3.870       0.753       0.200       3.765    B|215:CB(LEU)=B|216:CA(PRO)
       2.541       3.270       0.729       0.200       3.647    A|185:C(THR)=A|186:O(HIS)
       2.879       3.590       0.711       0.200       3.555    A|111:CA=CD1 (LEU)
       2.880       3.590       0.710       0.200       3.550    B|111:CA=CD1 (LEU)
       2.492       3.190       0.698       0.200       3.490    A|186:O(HIS)=A|187:CD(PRO)
       2.576       3.270       0.694       0.200       3.470    A|86:O(ASP)=A|87:C(PRO)
       2.780       3.460       0.680       0.200       3.401    B|24:O(PHE)=B|28:CD2(LEU)
       2.769       3.440       0.671       0.200       3.357    B|222:O(PHE)=B|223:CB(MET)
       2.770       3.440       0.670       0.200       3.349    A|93:O(LEU)=A|94:CB(GLU)
       2.926       3.590       0.664       0.200       3.322    A|58:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.299    B|31:CA=CD2 (LEU)
       2.939       3.590       0.651       0.200       3.256    A|289:CA=CD1 (LEU)
       2.943       3.590       0.647       0.200       3.234    B|289:CA=CD1 (LEU)
       2.836       3.470       0.634       0.200       3.172    B|218:O(GLU)=B|219:CB(THR)
       2.907       3.540       0.633       0.200       3.167    B|122:CB=CE (LYS)
       2.951       3.570       0.619       0.200       3.094    A|86:CA(ASP)=A|87:CD(PRO)
       2.972       3.590       0.618       0.200       3.091    B|104:CA=CD1 (LEU)
 

  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)
             4.87                A|7:O (THR)          
             4.73                A|156:N (ASP)        
             4.63                B|156:N (ASP)        
             4.57                A|21:O (ILE)         
             4.52                A|7:C (THR)          
             4.08                A|204:CD1 (ILE)      
             4.06                B|204:CD1 (ILE)      
             3.64                A|21:CG2 (ILE)       
             3.54                A|21:CA (ILE)        
             3.01                A|10:CG (PRO)        
 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)        
            95.90                B|35:CG (GLN)        
            95.90                A|35:CG (GLN)        
            93.84                A|154:CG2 (THR)      
            93.84                B|154:CG2 (THR)      
            92.14                A|31:CD2 (LEU)       
            92.14                B|31:CD2 (LEU)       
            89.69                A|260:CG (MET)       
            89.69                B|260:CG (MET)       
            89.49                B|28:CD1 (LEU)       
            89.49                A|28:CD1 (LEU)       
            88.92                B|104:CD1 (LEU)      
            88.92                A|104:CD1 (LEU)      
            87.94                B|177:OE1 (GLN)      
            87.94                A|177:OE1 (GLN)      
            86.67                B|154:OG1 (THR)      
            86.67                A|154:OG1 (THR)      
            86.59                B|260:CE (MET)       
            86.59                A|260:CE (MET)       
            86.28                B|22:CG (LYS)        
            86.28                A|22:CG (LYS)        
            85.99                B|177:NE2 (GLN)      
            85.99                A|177:NE2 (GLN)      
            85.02                A|104:CD2 (LEU)      
            85.02                B|104:CD2 (LEU)      
            84.73                B|230:CE (LYS)       
            84.73                A|230:CE (LYS)       
            83.63                B|26:OE2 (GLU)       
            83.63                A|26:OE2 (GLU)       
            82.59                A|28:CD2 (LEU)       
            82.59                B|28:CD2 (LEU)       
            82.23                B|31:CD1 (LEU)       
            82.23                A|31:CD1 (LEU)       
            82.19                A|230:CD (LYS)       
            82.19                B|230:CD (LYS)       
            81.34                A|116:NE2 (GLN)      
            81.34                B|116:NE2 (GLN)      
            80.92                A|234:CG (LYS)       
            80.92                B|234:CG (LYS)       
            79.85                B|26:OE1 (GLU)       
            79.85                A|26:OE1 (GLU)       
            78.96                B|116:OE1 (GLN)      
            78.96                A|116:OE1 (GLN)      
            78.17                B|35:OE1 (GLN)       
            78.17                A|35:OE1 (GLN)       
            77.89                A|9:CG (ARG)         
            77.89                B|9:CG (ARG)         
            76.20                B|120:OD2 (ASP)      
            76.20                A|120:OD2 (ASP)      
            75.80                A|9:CD (ARG)         
            75.80                B|9:CD (ARG)         
            74.16                A|230:NZ (LYS)       
            74.16                B|230:NZ (LYS)       
            74.15                A|234:CD (LYS)       
            74.15                B|234:CD (LYS)       
            73.90                B|35:NE2 (GLN)       
            73.90                A|35:NE2 (GLN)       
            73.16                A|120:OD1 (ASP)      
            73.16                B|120:OD1 (ASP)      
            69.50                B|230:CG (LYS)       
            69.50                A|230:CG (LYS)       
            68.60                B|23:CE1 (TYR)       
            68.60                A|23:CE1 (TYR)       
            67.11                B|234:CE (LYS)       
            67.11                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.473
         9.9     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.7     A|186:C(HIS)        
         7.6     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         6.8     A|186:CA(HIS)       
         6.7     A|187:CD(PRO)       
         6.7     B|215:CB(LEU)       
         6.7     A|87:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.3     A|187:N(PRO)        
         6.3     A|86:N(ASP)         
         6.3     A|187:CA(PRO)       
         6.2     A|86:O(ASP)         
         5.7     B|222:O(PHE)        
         5.7     A|10:CA(PRO)        
         5.7     B|215:CA(LEU)       
         5.6     A|85:C(ASN)         
         5.6     B|187:CA(PRO)       
         5.5     B|10:CA(PRO)        
         5.4     A|185:C(THR)        
         5.4     A|87:CA(PRO)        
         5.3     B|186:CA(HIS)       
         5.1     A|187:C(PRO)        
         5.1     A|93:O(LEU)         
         5.1     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         4.9     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     A|217:O(GLU)        
         4.7     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.6     A|185:O(THR)        
         4.6     B|12:CA(LEU)        
         4.5     B|86:N(ASP)         
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     B|11:CA(PRO)        
         4.4     A|46:CA(TYR)        
         4.4     A|9:CA(ARG)         
         4.4     B|186:C(HIS)        
         4.4     A|84:C(VAL)         
         4.4     B|89:CA(GLU)        
         4.3     A|89:O(GLU)         
         4.3     A|89:CB(GLU)        
         4.3     A|86:OD1(ASP)       
         4.3     B|104:CA(LEU)       
         4.3     B|216:CA(PRO)       
         4.3     B|187:N(PRO)        
         4.3     A|11:N(PRO)         
         4.3     A|58:CD1(LEU)       
         4.2     B|85:CA(ASN)        
         4.2     A|94:CB(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     B|11:C(PRO)         
         4.2     B|122:N(LYS)        
         4.2     B|155:CA(TRP)       
         4.1     A|90:CD(PRO)        
         4.1     B|222:C(PHE)        
         4.1     B|122:CB(LYS)       
         4.1     A|152:O(PRO)        
         4.1     A|84:CA(VAL)        
         4.1     A|215:CD2(LEU)      
         4.1     A|186:N(HIS)        
         4.1     B|111:CA(LEU)       
         4.1     A|207:CG2(ILE)      
         4.1     B|114:CA(LEU)       
         4.1     B|90:C(PRO)         
         4.1     A|86:C(ASP)         
         4.1     B|152:O(PRO)        
         4.0     B|101:CA(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     B|9:O(ARG)          
         4.0     A|58:CA(LEU)        
         4.0     A|101:CA(PRO)       
         4.0     B|90:CD(PRO)        
         4.0     B|223:CB(MET)       
         4.0     A|9:O(ARG)          
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         3.9     B|87:CA(PRO)        
         3.9     B|218:N(GLU)        
         3.9     A|46:O(TYR)         
         3.9     B|187:CD(PRO)       
         3.9     B|90:CA(PRO)        
         3.8     B|28:CD2(LEU)       
         3.8     A|289:CA(LEU)       
         3.8     B|84:C(VAL)         
         3.8     A|131:CA(ASN)       
         3.8     A|89:CA(GLU)        
         3.8     B|215:C(LEU)        
         3.8     B|24:O(PHE)         
         3.8     B|9:CA(ARG)         
         3.8     A|131:C(ASN)        
         3.7     A|154:CB(THR)       
         3.7     B|289:CA(LEU)       
         3.7     A|154:CA(THR)       
         3.7     A|114:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
