 
 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      2554.82       0.542
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7542.03       1.177
     TORS split-harmonic tors       1049       0.000       22.94       1.466         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.94                  3103.80       2.959
     TRIG.onal planes (angs)         110       2.000      0.0079       0.396        34.55       0.314
     PLAN general plane (angs)       666       5.000      0.0155       0.775      2000.97       3.004
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6765.18       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5082       4.000                             30569.56
     CHIRAL (gelly semiharmon)       584       5.000                                 7.13
     SIM similarity restraint for NCS and/or TARGET                               9321.17
     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   135.02 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.228  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.019     121.700     -13.319       2.500      -5.328    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.680     111.000      11.320       2.700       4.193    A|86:N=CA=C (ASP)
     131.853     121.700     -10.153       2.500      -4.061    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.360     110.500     -11.860       3.000      -3.953    B|104:CD1=CG=CD2 (LEU)
     100.651     111.000      10.349       2.700       3.833    B|222:N=CA=C (PHE)
     100.718     111.000      10.282       2.700       3.808    B|218:N=CA=C (GLU)
     121.246     111.000     -10.246       2.700      -3.795    B|86:N=CA=C (ASP)
     130.888     121.700      -9.188       2.500      -3.675    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.780     121.700      -9.080       2.500      -3.632    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.700     121.700      -9.000       2.500      -3.600    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.683     121.700      -8.983       2.500      -3.593    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.254     121.700      -8.554       2.500      -3.422    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.776     111.000       9.224       2.700       3.416    B|155:N=CA=C (TRP)
     120.059     111.000      -9.059       2.700      -3.355    A|239:N=CA=C (ASN)
     120.049     111.000      -9.049       2.700      -3.351    B|239:N=CA=C (ASN)
     116.620     110.300      -6.320       1.900      -3.326    A|154:N=CA=CB (THR)
     122.945     115.300      -7.645       2.300      -3.324    B|215:CA=CB=CG (LEU)
     119.234     113.600      -5.634       1.700      -3.314    A|186:CA=CB=CG (HIS)
     129.972     121.700      -8.272       2.500      -3.309    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     134.890     127.000      -7.890       2.400      -3.288    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.829     111.000      -8.829       2.700      -3.270    A|147:N=CA=C (LYS)
     120.572     112.100      -8.472       2.600      -3.258    A|87:N=CA=C (PRO)
     119.647     111.000      -8.647       2.700      -3.203    B|292:N=CA=C (ARG)
     116.746     110.400      -6.346       2.000      -3.173    A|86:CB=CA=C (ASP)
     116.299     110.600      -5.699       1.800      -3.166    B|156:N=CA=CB (ASP)
     119.485     111.000      -8.485       2.700      -3.143    A|292:N=CA=C (ARG)
     125.896     117.100      -8.796       2.800      -3.141    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.812     113.100      -7.712       2.500      -3.085    A|88:N=CA=C (GLY)
     102.718     111.000       8.282       2.700       3.067    B|223:N=CA=C (MET)
     119.251     111.000      -8.251       2.700      -3.056    B|122:N=CA=C (LYS)
     104.166     112.100       7.934       2.600       3.052    A|90:N=CA=C (PRO)
     102.773     111.000       8.227       2.700       3.047    A|93:N=CA=C (LEU)
     102.846     111.000       8.154       2.700       3.020    B|46:N=CA=C (TYR)
     129.222     121.700      -7.522       2.500      -3.009    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.216     121.700      -7.516       2.500      -3.006    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.037      90.000      85.963      20.000       4.298    B|81:CA=CB=CG=CD1 (PHE)
       8.454      90.000      81.546      20.000       4.077    B|53:CA=CB=CG=CD1 (TRP)
       9.746      90.000      80.254      20.000       4.013    A|53:CA=CB=CG=CD1 (TRP)
       9.819      90.000      80.181      20.000       4.009    A|81:CA=CB=CG=CD1 (PHE)
     120.115     180.000      59.885      15.000       3.992    A|58:CA=CB=CG=CD2 (LEU)
    -119.829     -60.000      59.829      15.000       3.989    B|60:N=CA=CB=CG (MET)
    -119.608     -60.000      59.608      15.000       3.974    A|60:N=CA=CB=CG (MET)
    -120.425    -180.000     -59.575      15.000      -3.972    B|31:N=CA=CB=CG (LEU)
    -120.896    -180.000     -59.104      15.000      -3.940    B|94:N=CA=CB=CG (GLU)
      12.138      90.000      77.862      20.000       3.893    A|139:CA=CB=CG=CD1 (TYR)
      12.825      90.000      77.175      20.000       3.859    B|139:CA=CB=CG=CD1 (TYR)
    -117.601     -60.000      57.601      15.000       3.840    A|122:N=CA=CB=CG (LYS)
    -123.499    -180.000     -56.501      15.000      -3.767    B|242:N=CA=CB=CG2 (THR)
       3.896      60.000      56.104      15.000       3.740    B|215:N=CA=CB=CG (LEU)
     115.885      60.000     -55.885      15.000      -3.726    A|22:CB=CG=CD=CE (LYS)
    -115.754     -60.000      55.754      15.000       3.717    B|208:N=CA=CB=CG (LEU)
     124.270     180.000      55.730      15.000       3.715    B|201:CG=CD=CE=NZ (LYS)
    -124.826    -180.000     -55.174      15.000      -3.678    A|31:N=CA=CB=CG (LEU)
     115.119      60.000     -55.119      15.000      -3.675    B|223:CB=CG=SD=CE (MET)
     124.948     180.000      55.052      15.000       3.670    A|289:CA=CB=CG=CD2 (LEU)
     125.011     180.000      54.989      15.000       3.666    B|289:CA=CB=CG=CD2 (LEU)
    -125.617    -180.000     -54.383      15.000      -3.626    B|287:N=CA=CB=SG (CYS)
    -125.874    -180.000     -54.126      15.000      -3.608    B|275:CA=CB=CG=CD (ARG)
    -125.927    -180.000     -54.073      15.000      -3.605    A|275:CA=CB=CG=CD (ARG)
    -113.889     -60.000      53.889      15.000       3.593    A|206:CB=CG=CD=CE (LYS)
     126.163     180.000      53.837      15.000       3.589    A|201:CG=CD=CE=NZ (LYS)
     126.391     180.000      53.609      15.000       3.574    B|220:CA=CB=CG=SD (MET)
    -126.527    -180.000     -53.473      15.000      -3.565    A|287:N=CA=CB=SG (CYS)
    -126.663    -180.000     -53.337      15.000      -3.556    B|20:N=CA=CB=CG (LEU)
    -113.275     -60.000      53.275      15.000       3.552    B|206:CB=CG=CD=CE (LYS)
     127.761     180.000      52.239      15.000       3.483    A|111:CA=CB=CG=CD2 (LEU)
     127.765     180.000      52.235      15.000       3.482    B|111:CA=CB=CG=CD2 (LEU)
     128.899     180.000      51.101      15.000       3.407    A|16:CG=CD=CE=NZ (LYS)
     130.044     180.000      49.956      15.000       3.330    B|104:CA=CB=CG=CD2 (LEU)
    -109.824     -60.000      49.824      15.000       3.322    B|58:CA=CB=CG=CD2 (LEU)
    -109.732     -60.000      49.732      15.000       3.315    A|58:N=CA=CB=CG (LEU)
    -109.502     -60.000      49.502      15.000       3.300    A|122:CB=CG=CD=CE (LYS)
    -130.588    -180.000     -49.412      15.000      -3.294    A|93:CA=CB=CG=CD2 (LEU)
    -131.007    -180.000     -48.993      15.000      -3.266    A|12:N=CA=CB=CG (LEU)
    -131.970    -180.000     -48.030      15.000      -3.202    B|260:N=CA=CB=CG (MET)
     -11.981     -60.000     -48.019      15.000      -3.201    B|72:N=CA=CB=CG (ARG)
    -132.835    -180.000     -47.165      15.000      -3.144    A|186:N=CA=CB=CG (HIS)
    -107.074     -60.000      47.074      15.000       3.138    A|220:N=CA=CB=CG (MET)
    -133.045    -180.000     -46.955      15.000      -3.130    A|292:N=CA=CB=CG (ARG)
    -133.176    -180.000     -46.824      15.000      -3.122    A|7:N=CA=CB=CG2 (THR)
     106.817      60.000     -46.817      15.000      -3.121    A|94:CA=CB=CG=CD (GLU)
    -106.806     -60.000      46.806      15.000       3.120    A|209:N=CA=CB=CG (GLU)
    -133.350    -180.000     -46.650      15.000      -3.110    B|292:N=CA=CB=CG (ARG)
    -106.327     -60.000      46.327      15.000       3.088    B|234:N=CA=CB=CG (LYS)
    -106.214     -60.000      46.214      15.000       3.081    B|209:N=CA=CB=CG (GLU)
    -106.118     -60.000      46.118      15.000       3.075    B|58:N=CA=CB=CG (LEU)
    -134.038    -180.000     -45.962      15.000      -3.064    A|182:CA=CB=CG=CD2 (LEU)
    -134.357    -180.000     -45.643      15.000      -3.043    B|182:CA=CB=CG=CD2 (LEU)
    -105.391     -60.000      45.391      15.000       3.026    B|41:CA=CB=CG=CD2 (LEU)
    -105.161     -60.000      45.161      15.000       3.011    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       3.299    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.101    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
       2.656       3.460       0.804       0.200       4.019    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.794    B|215:CB(LEU)=B|216:CA(PRO)
       2.878       3.590       0.712       0.200       3.558    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.518    B|111:CA=CD1 (LEU)
       2.913       3.590       0.677       0.200       3.387    B|31:CA=CD2 (LEU)
       2.769       3.440       0.671       0.200       3.354    A|93:O(LEU)=A|94:CB(GLU)
       2.772       3.440       0.668       0.200       3.342    A|217:O(GLU)=A|218:CB(GLU)
       2.930       3.590       0.660       0.200       3.298    A|289:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.284    A|58:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.278    A|86:O(ASP)=A|87:C(PRO)
       2.935       3.590       0.655       0.200       3.276    B|289:CA=CD1 (LEU)
       2.807       3.460       0.653       0.200       3.266    B|24:O(PHE)=B|28:CD2(LEU)
       2.853       3.470       0.617       0.200       3.085    B|218:O(GLU)=B|219:CB(THR)
       2.579       3.190       0.611       0.200       3.057    A|186:O(HIS)=A|187:CD(PRO)
       2.965       3.570       0.605       0.200       3.025    A|86:CA(ASP)=A|87:CD(PRO)
       2.988       3.590       0.602       0.200       3.009    B|104:CA=CD1 (LEU)
 

  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)
             5.32                A|21:O (ILE)         
             5.08                A|7:O (THR)          
             4.82                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.19                A|7:C (THR)          
             3.46                A|21:CG2 (ILE)       
             3.37                A|21:CA (ILE)        
             3.29                A|80:O (PRO)         
             3.28                B|80:O (PRO)         
             3.13                A|21:C (ILE)         
             3.13                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)        
            95.34                A|35:CG (GLN)        
            95.34                B|35:CG (GLN)        
            92.90                A|154:CG2 (THR)      
            92.90                B|154:CG2 (THR)      
            91.26                B|154:OG1 (THR)      
            91.26                A|154:OG1 (THR)      
            91.14                B|31:CD2 (LEU)       
            91.14                A|31:CD2 (LEU)       
            89.46                B|260:CG (MET)       
            89.46                A|260:CG (MET)       
            89.07                A|104:CD1 (LEU)      
            89.07                B|104:CD1 (LEU)      
            88.38                B|28:CD1 (LEU)       
            88.38                A|28:CD1 (LEU)       
            88.05                A|177:OE1 (GLN)      
            88.05                B|177:OE1 (GLN)      
            87.10                B|22:CG (LYS)        
            87.10                A|22:CG (LYS)        
            86.41                A|260:CE (MET)       
            86.41                B|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            84.93                B|104:CD2 (LEU)      
            84.93                A|104:CD2 (LEU)      
            84.45                A|230:CE (LYS)       
            84.45                B|230:CE (LYS)       
            84.39                B|26:OE2 (GLU)       
            84.39                A|26:OE2 (GLU)       
            82.83                A|28:CD2 (LEU)       
            82.83                B|28:CD2 (LEU)       
            81.61                A|116:NE2 (GLN)      
            81.61                B|116:NE2 (GLN)      
            81.02                A|230:CD (LYS)       
            81.02                B|230:CD (LYS)       
            80.72                A|31:CD1 (LEU)       
            80.72                B|31:CD1 (LEU)       
            80.27                A|26:OE1 (GLU)       
            80.27                B|26:OE1 (GLU)       
            79.07                B|35:OE1 (GLN)       
            79.07                A|35:OE1 (GLN)       
            77.63                B|116:OE1 (GLN)      
            77.63                A|116:OE1 (GLN)      
            77.54                A|9:CG (ARG)         
            77.54                B|9:CG (ARG)         
            76.91                A|9:CD (ARG)         
            76.91                B|9:CD (ARG)         
            74.95                A|120:OD2 (ASP)      
            74.95                B|120:OD2 (ASP)      
            74.01                A|234:CG (LYS)       
            74.01                B|234:CG (LYS)       
            73.45                B|230:NZ (LYS)       
            73.45                A|230:NZ (LYS)       
            73.19                A|35:NE2 (GLN)       
            73.19                B|35:NE2 (GLN)       
            72.89                B|120:OD1 (ASP)      
            72.89                A|120:OD1 (ASP)      
            67.84                B|23:CE1 (TYR)       
            67.84                A|23:CE1 (TYR)       
            66.55                A|234:CE (LYS)       
            66.55                B|234:CE (LYS)       
            66.29                A|234:CD (LYS)       
            66.29                B|234:CD (LYS)       
            62.62                A|230:CG (LYS)       
            62.62                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.373
         7.8     A|10:C(PRO)         
         7.8     A|86:CA(ASP)        
         6.9     B|155:C(TRP)        
         6.5     A|186:O(HIS)        
         6.4     B|215:CB(LEU)       
         6.4     B|10:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         6.0     A|186:CA(HIS)       
         5.9     A|86:O(ASP)         
         5.9     A|10:CA(PRO)        
         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     A|87:C(PRO)         
         5.5     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         5.0     A|186:C(HIS)        
         5.0     A|187:N(PRO)        
         5.0     B|156:N(ASP)        
         4.9     B|222:O(PHE)        
         4.9     A|90:CD(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|187:C(PRO)        
         4.7     A|89:O(GLU)         
         4.7     B|86:N(ASP)         
         4.6     A|84:C(VAL)         
         4.6     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|215:CD2(LEU)      
         4.5     A|86:C(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.4     B|104:CD1(LEU)      
         4.4     B|216:CA(PRO)       
         4.3     A|89:CB(GLU)        
         4.3     B|104:CA(LEU)       
         4.3     A|9:CA(ARG)         
         4.3     A|152:O(PRO)        
         4.3     B|11:CA(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|205:OE1(GLN)      
         4.2     A|89:CA(GLU)        
         4.2     B|89:CA(GLU)        
         4.2     A|11:N(PRO)         
         4.2     B|11:C(PRO)         
         4.2     B|152:O(PRO)        
         4.1     B|122:N(LYS)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     A|217:O(GLU)        
         4.1     A|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     A|58:CA(LEU)        
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     B|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     A|218:CB(GLU)       
         4.0     A|46:O(TYR)         
         4.0     B|85:CA(ASN)        
         4.0     A|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         3.9     A|9:O(ARG)          
         3.9     A|289:CA(LEU)       
         3.9     B|90:C(PRO)         
         3.9     B|122:CB(LYS)       
         3.9     A|131:CA(ASN)       
         3.9     A|90:C(PRO)         
         3.8     B|289:CA(LEU)       
         3.8     A|89:C(GLU)         
         3.8     A|154:CA(THR)       
         3.8     B|222:C(PHE)        
         3.8     A|131:C(ASN)        
         3.8     B|186:CB(HIS)       
         3.8     A|114:CA(LEU)       
         3.7     B|90:CD(PRO)        
         3.7     B|186:C(HIS)        
         3.7     A|99:CA(THR)        
         3.7     B|292:CA(ARG)       
         3.7     B|218:N(GLU)        
         3.7     A|292:CA(ARG)       
         3.7     A|185:O(THR)        
         3.7     B|178:CB(GLU)       
         3.7     A|90:N(PRO)         
         3.7     B|122:CA(LYS)       
         3.6     B|24:O(PHE)         
         3.6     B|9:O(ARG)          
         3.6     A|90:CA(PRO)        
         3.6     B|292:C(ARG)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
