 
 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       0.519      2540.75       0.539
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7558.23       1.180
     TORS split-harmonic tors       1049       0.000       22.77       1.455         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.77                  3077.23       2.933
     TRIG.onal planes (angs)         110       2.000      0.0080       0.398        34.79       0.316
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2015.94       3.027
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6786.17       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5076       4.000                             30468.40
     CHIRAL (gelly semiharmon)       584       5.000                                 7.13
     SIM similarity restraint for NCS and/or TARGET                               9259.92
     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         1.229  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.396       1.338      -0.058       0.019      -3.026    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.971     121.700     -13.271       2.500      -5.308    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.307     110.500     -12.807       3.000      -4.269    B|104:CD1=CG=CD2 (LEU)
      99.669     111.000      11.331       2.700       4.197    A|86:N=CA=C (ASP)
     131.113     121.700      -9.413       2.500      -3.765    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.834     111.000      10.166       2.700       3.765    B|218:N=CA=C (GLU)
     121.095     111.000     -10.095       2.700      -3.739    B|86:N=CA=C (ASP)
     101.141     111.000       9.859       2.700       3.652    B|222:N=CA=C (PHE)
     130.783     121.700      -9.083       2.500      -3.633    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.750     121.700      -9.050       2.500      -3.620    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.630     121.700      -8.930       2.500      -3.572    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.553     121.700      -8.853       2.500      -3.541    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.431     115.300      -8.131       2.300      -3.535    B|215:CA=CB=CG (LEU)
     130.319     121.700      -8.619       2.500      -3.448    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     117.246     110.400      -6.846       2.000      -3.423    A|86:CB=CA=C (ASP)
     116.798     110.300      -6.498       1.900      -3.420    A|154:N=CA=CB (THR)
     101.906     111.000       9.094       2.700       3.368    B|155:N=CA=C (TRP)
     130.096     121.700      -8.396       2.500      -3.358    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.271     113.600      -5.671       1.700      -3.336    A|186:CA=CB=CG (HIS)
     120.005     111.000      -9.005       2.700      -3.335    B|239:N=CA=C (ASN)
     119.975     111.000      -8.975       2.700      -3.324    A|239:N=CA=C (ASN)
     102.249     111.000       8.751       2.700       3.241    A|94:N=CA=C (GLU)
     119.722     111.000      -8.722       2.700      -3.230    B|292:N=CA=C (ARG)
     120.442     112.100      -8.342       2.600      -3.208    A|87:N=CA=C (PRO)
     116.346     110.600      -5.746       1.800      -3.192    B|156:N=CA=CB (ASP)
     103.813     112.100       8.287       2.600       3.187    A|90:N=CA=C (PRO)
     119.601     111.000      -8.601       2.700      -3.186    A|147:N=CA=C (LYS)
     134.594     127.000      -7.594       2.400      -3.164    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.531     111.000      -8.531       2.700      -3.159    A|292:N=CA=C (ARG)
     116.340     111.000      -5.340       1.700      -3.141    B|104:CB=CG=CD1 (LEU)
     129.382     121.700      -7.682       2.500      -3.073    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.342     121.700      -7.642       2.500      -3.057    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.788     111.000       8.212       2.700       3.042    B|46:N=CA=C (TYR)
     125.604     117.100      -8.504       2.800      -3.037    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.874     111.000       8.126       2.700       3.010    B|223:N=CA=C (MET)
     119.125     111.000      -8.125       2.700      -3.009    B|122:N=CA=C (LYS)
     120.617     113.100      -7.517       2.500      -3.007    A|88:N=CA=C (GLY)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.537      90.000      85.463      20.000       4.273    B|81:CA=CB=CG=CD1 (PHE)
       8.272      90.000      81.728      20.000       4.086    B|53:CA=CB=CG=CD1 (TRP)
       9.236      90.000      80.764      20.000       4.038    A|53:CA=CB=CG=CD1 (TRP)
    -120.074    -180.000     -59.926      15.000      -3.995    B|60:N=CA=CB=CG (MET)
      10.159      90.000      79.841      20.000       3.992    A|81:CA=CB=CG=CD1 (PHE)
    -119.874     -60.000      59.874      15.000       3.992    A|60:N=CA=CB=CG (MET)
     119.074      60.000     -59.074      15.000      -3.938    A|22:CB=CG=CD=CE (LYS)
    -119.023     -60.000      59.023      15.000       3.935    B|31:N=CA=CB=CG (LEU)
      11.877      90.000      78.123      20.000       3.906    A|139:CA=CB=CG=CD1 (TYR)
      12.552      90.000      77.448      20.000       3.872    B|139:CA=CB=CG=CD1 (TYR)
       2.569      60.000      57.431      15.000       3.829    B|215:N=CA=CB=CG (LEU)
    -117.262     -60.000      57.262      15.000       3.817    B|94:N=CA=CB=CG (GLU)
    -122.895    -180.000     -57.105      15.000      -3.807    B|242:N=CA=CB=CG2 (THR)
    -123.021    -180.000     -56.979      15.000      -3.799    A|31:N=CA=CB=CG (LEU)
     115.142      60.000     -55.142      15.000      -3.676    A|58:CA=CB=CG=CD2 (LEU)
    -114.870     -60.000      54.870      15.000       3.658    A|206:CB=CG=CD=CE (LYS)
    -114.856     -60.000      54.856      15.000       3.657    B|206:CB=CG=CD=CE (LYS)
    -114.850     -60.000      54.850      15.000       3.657    B|208:N=CA=CB=CG (LEU)
    -125.302    -180.000     -54.698      15.000      -3.647    B|275:CA=CB=CG=CD (ARG)
    -125.328    -180.000     -54.672      15.000      -3.645    A|275:CA=CB=CG=CD (ARG)
    -114.265     -60.000      54.265      15.000       3.618    A|122:N=CA=CB=CG (LYS)
    -125.824    -180.000     -54.176      15.000      -3.612    B|287:N=CA=CB=SG (CYS)
    -126.617    -180.000     -53.383      15.000      -3.559    A|287:N=CA=CB=SG (CYS)
    -126.727    -180.000     -53.273      15.000      -3.552    B|20:N=CA=CB=CG (LEU)
     126.740     180.000      53.260      15.000       3.551    B|289:CA=CB=CG=CD2 (LEU)
     126.791     180.000      53.209      15.000       3.547    A|289:CA=CB=CG=CD2 (LEU)
     127.124     180.000      52.876      15.000       3.525    B|111:CA=CB=CG=CD2 (LEU)
     127.344     180.000      52.656      15.000       3.510    A|111:CA=CB=CG=CD2 (LEU)
    -112.308     -60.000      52.308      15.000       3.487    A|122:CB=CG=CD=CE (LYS)
     128.040     180.000      51.960      15.000       3.464    A|16:CG=CD=CE=NZ (LYS)
     128.059     180.000      51.941      15.000       3.463    B|220:CA=CB=CG=SD (MET)
    -111.254     -60.000      51.254      15.000       3.417    B|234:N=CA=CB=CG (LYS)
     130.701     180.000      49.299      15.000       3.287    B|104:CA=CB=CG=CD2 (LEU)
    -130.806    -180.000     -49.194      15.000      -3.280    A|12:N=CA=CB=CG (LEU)
     131.223     180.000      48.777      15.000       3.252    B|201:CG=CD=CE=NZ (LYS)
     108.477      60.000     -48.477      15.000      -3.232    B|223:CB=CG=SD=CE (MET)
     -11.717     -60.000     -48.283      15.000      -3.219    B|72:N=CA=CB=CG (ARG)
    -131.909    -180.000     -48.091      15.000      -3.206    A|292:N=CA=CB=CG (ARG)
    -131.976    -180.000     -48.024      15.000      -3.202    B|260:N=CA=CB=CG (MET)
    -132.059    -180.000     -47.941      15.000      -3.196    A|7:N=CA=CB=CG2 (THR)
    -132.114    -180.000     -47.886      15.000      -3.192    B|292:N=CA=CB=CG (ARG)
    -106.925     -60.000      46.925      15.000       3.128    A|209:N=CA=CB=CG (GLU)
     133.349     180.000      46.651      15.000       3.110    A|201:CG=CD=CE=NZ (LYS)
    -106.489     -60.000      46.489      15.000       3.099    A|58:N=CA=CB=CG (LEU)
    -133.664    -180.000     -46.336      15.000      -3.089    A|182:CA=CB=CG=CD2 (LEU)
    -106.167     -60.000      46.167      15.000       3.078    B|41:CA=CB=CG=CD2 (LEU)
    -106.142     -60.000      46.142      15.000       3.076    B|209:N=CA=CB=CG (GLU)
    -133.939    -180.000     -46.061      15.000      -3.071    A|186:N=CA=CB=CG (HIS)
    -134.149    -180.000     -45.851      15.000      -3.057    B|182:CA=CB=CG=CD2 (LEU)
    -105.846     -60.000      45.846      15.000       3.056    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
       0.071       0.020       3.533    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
       2.659       3.460       0.801       0.200       4.006    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.110       3.870       0.760       0.200       3.799    B|215:CB(LEU)=B|216:CA(PRO)
       2.884       3.590       0.706       0.200       3.530    A|111:CA=CD1 (LEU)
       2.889       3.590       0.701       0.200       3.506    B|111:CA=CD1 (LEU)
       2.924       3.590       0.666       0.200       3.329    B|31:CA=CD2 (LEU)
       2.777       3.440       0.663       0.200       3.317    A|93:O(LEU)=A|94:CB(GLU)
       2.928       3.590       0.662       0.200       3.309    A|289:CA=CD1 (LEU)
       2.609       3.270       0.661       0.200       3.306    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.287    A|58:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.805       3.440       0.635       0.200       3.177    A|217:O(GLU)=A|218:CB(GLU)
       2.960       3.570       0.610       0.200       3.049    B|18:CA(VAL)=B|19:CD(PRO)
       2.868       3.470       0.602       0.200       3.011    B|218:O(GLU)=B|219:CB(THR)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             5.45                A|21:O (ILE)         
             5.25                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.55                A|7:C (THR)          
             3.30                A|28:CG (LEU)        
             3.29                B|28:CG (LEU)        
             3.24                A|21:CA (ILE)        
             3.21                A|21:CG1 (ILE)       
             3.18                A|21:CG2 (ILE)       
             3.05                A|21:C (ILE)         
             3.04                A|80:O (PRO)         
             3.04                B|80:O (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)        
            95.19                B|35:CG (GLN)        
            95.19                A|35:CG (GLN)        
            93.19                A|154:OG1 (THR)      
            93.19                B|154:OG1 (THR)      
            92.02                A|154:CG2 (THR)      
            92.02                B|154:CG2 (THR)      
            91.09                B|31:CD2 (LEU)       
            91.09                A|31:CD2 (LEU)       
            89.52                B|28:CD1 (LEU)       
            89.52                A|28:CD1 (LEU)       
            89.36                A|260:CG (MET)       
            89.36                B|260:CG (MET)       
            89.09                B|104:CD1 (LEU)      
            89.09                A|104:CD1 (LEU)      
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            87.10                B|22:CG (LYS)        
            87.10                A|22:CG (LYS)        
            86.62                B|260:CE (MET)       
            86.62                A|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.83                B|104:CD2 (LEU)      
            85.83                A|104:CD2 (LEU)      
            84.72                A|26:OE2 (GLU)       
            84.72                B|26:OE2 (GLU)       
            84.40                B|230:CE (LYS)       
            84.40                A|230:CE (LYS)       
            81.99                B|28:CD2 (LEU)       
            81.99                A|28:CD2 (LEU)       
            81.00                B|116:NE2 (GLN)      
            81.00                A|116:NE2 (GLN)      
            80.74                A|31:CD1 (LEU)       
            80.74                B|31:CD1 (LEU)       
            80.44                A|230:CD (LYS)       
            80.44                B|230:CD (LYS)       
            80.24                B|26:OE1 (GLU)       
            80.24                A|26:OE1 (GLU)       
            79.30                B|35:OE1 (GLN)       
            79.30                A|35:OE1 (GLN)       
            77.84                A|116:OE1 (GLN)      
            77.84                B|116:OE1 (GLN)      
            76.38                A|9:CG (ARG)         
            76.38                B|9:CG (ARG)         
            75.79                A|9:CD (ARG)         
            75.79                B|9:CD (ARG)         
            74.99                A|120:OD2 (ASP)      
            74.99                B|120:OD2 (ASP)      
            73.38                A|230:NZ (LYS)       
            73.38                B|230:NZ (LYS)       
            73.10                A|35:NE2 (GLN)       
            73.10                B|35:NE2 (GLN)       
            72.80                B|120:OD1 (ASP)      
            72.80                A|120:OD1 (ASP)      
            69.58                A|234:CG (LYS)       
            69.58                B|234:CG (LYS)       
            67.41                B|23:CE1 (TYR)       
            67.41                A|23:CE1 (TYR)       
            64.13                B|234:CE (LYS)       
            64.13                A|234:CE (LYS)       
            63.52                A|234:CD (LYS)       
            63.52                B|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.363
         7.7     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     B|10:C(PRO)         
         6.3     A|186:CA(HIS)       
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.9     B|187:CA(PRO)       
         5.8     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.7     A|186:O(HIS)        
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.5     A|87:C(PRO)         
         5.5     B|10:CA(PRO)        
         5.3     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     B|186:CA(HIS)       
         5.2     B|109:CA(LEU)       
         5.1     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|90:CD(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|187:N(PRO)        
         4.7     B|222:O(PHE)        
         4.7     B|86:N(ASP)         
         4.7     A|84:C(VAL)         
         4.7     A|89:O(GLU)         
         4.6     A|86:C(ASP)         
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|186:C(HIS)        
         4.5     A|87:CA(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     A|187:C(PRO)        
         4.5     A|215:CD2(LEU)      
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|84:CA(VAL)        
         4.2     A|89:CA(GLU)        
         4.2     A|205:OE1(GLN)      
         4.2     B|104:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     A|11:N(PRO)         
         4.1     B|89:CA(GLU)        
         4.1     B|186:CB(HIS)       
         4.1     B|111:CA(LEU)       
         4.1     B|11:C(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     A|90:C(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     B|114:CA(LEU)       
         4.0     B|122:N(LYS)        
         4.0     A|152:O(PRO)        
         4.0     A|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     B|85:CA(ASN)        
         4.0     A|186:CB(HIS)       
         4.0     B|87:CA(PRO)        
         4.0     A|81:CA(PHE)        
         4.0     A|46:O(TYR)         
         4.0     B|84:C(VAL)         
         4.0     B|152:O(PRO)        
         3.9     A|58:CA(LEU)        
         3.9     A|89:C(GLU)         
         3.9     A|289:CA(LEU)       
         3.9     A|90:N(PRO)         
         3.9     B|155:CA(TRP)       
         3.9     B|289:CA(LEU)       
         3.9     A|131:CA(ASN)       
         3.9     A|154:CA(THR)       
         3.8     B|90:CD(PRO)        
         3.8     A|131:C(ASN)        
         3.8     B|292:CA(ARG)       
         3.8     B|122:CB(LYS)       
         3.8     A|90:CA(PRO)        
         3.7     A|114:CA(LEU)       
         3.7     A|292:CA(ARG)       
         3.7     B|292:C(ARG)        
         3.7     B|86:C(ASP)         
         3.7     B|186:C(HIS)        
         3.7     A|218:CB(GLU)       
         3.7     B|178:CB(GLU)       
         3.7     A|292:C(ARG)        
         3.7     B|122:CA(LYS)       
         3.7     B|89:CB(GLU)        
         3.6     B|222:C(PHE)        
         3.6     B|218:N(GLU)        
         3.6     A|9:O(ARG)          
         3.6     A|99:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
