 
 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      2548.85       0.540
     ANGL bond angles (degs)        6406       2.000        1.22       0.765      7503.74       1.171
     TORS split-harmonic tors       1049       0.000       23.01       1.470         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.01                  3116.19       2.971
     TRIG.onal planes (angs)         110       2.000      0.0078       0.388        33.16       0.301
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2004.07       3.009
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6765.33       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5087       4.000                             30637.34
     CHIRAL (gelly semiharmon)       584       5.000                                 8.23
     SIM similarity restraint for NCS and/or TARGET                               9352.23
     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         1.225  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.625       1.506      -0.119       0.039      -3.060    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.017     121.700     -13.317       2.500      -5.327    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.482     111.000      11.518       2.700       4.266    A|86:N=CA=C (ASP)
     131.996     121.700     -10.296       2.500      -4.119    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.438     111.000      10.562       2.700       3.912    B|222:N=CA=C (PHE)
     122.036     110.500     -11.536       3.000      -3.845    B|104:CD1=CG=CD2 (LEU)
     100.694     111.000      10.306       2.700       3.817    B|218:N=CA=C (GLU)
     130.957     121.700      -9.257       2.500      -3.703    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.997     111.000      -9.997       2.700      -3.703    B|86:N=CA=C (ASP)
     130.720     121.700      -9.020       2.500      -3.608    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.692     121.700      -8.992       2.500      -3.597    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.625     121.700      -8.925       2.500      -3.570    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.256     115.300      -7.956       2.300      -3.459    B|215:CA=CB=CG (LEU)
     101.744     111.000       9.256       2.700       3.428    B|155:N=CA=C (TRP)
     130.182     121.700      -8.482       2.500      -3.393    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.131     111.000      -9.131       2.700      -3.382    B|239:N=CA=C (ASN)
     120.080     111.000      -9.080       2.700      -3.363    A|239:N=CA=C (ASN)
     135.049     127.000      -8.049       2.400      -3.354    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.752     112.100      -8.652       2.600      -3.328    A|87:N=CA=C (PRO)
     116.593     110.300      -6.293       1.900      -3.312    A|154:N=CA=CB (THR)
     119.217     113.600      -5.617       1.700      -3.304    A|186:CA=CB=CG (HIS)
     129.949     121.700      -8.249       2.500      -3.300    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.662     111.000      -8.662       2.700      -3.208    B|292:N=CA=C (ARG)
     119.589     111.000      -8.589       2.700      -3.181    A|147:N=CA=C (LYS)
     118.369     111.700      -6.669       2.100      -3.176    A|87:CB=CA=C (PRO)
     116.285     110.600      -5.685       1.800      -3.158    B|156:N=CA=CB (ASP)
     119.494     111.000      -8.494       2.700      -3.146    B|122:N=CA=C (LYS)
     119.420     111.000      -8.420       2.700      -3.119    A|292:N=CA=C (ARG)
     102.622     111.000       8.378       2.700       3.103    A|93:N=CA=C (LEU)
     116.511     110.400      -6.111       2.000      -3.055    A|86:CB=CA=C (ASP)
     120.090     113.400      -6.690       2.200      -3.041    B|178:CA=CB=CG (GLU)
     102.812     111.000       8.188       2.700       3.033    B|223:N=CA=C (MET)
     102.867     111.000       8.133       2.700       3.012    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.728      90.000      86.272      20.000       4.314    B|81:CA=CB=CG=CD1 (PHE)
       8.783      90.000      81.217      20.000       4.061    B|53:CA=CB=CG=CD1 (TRP)
       9.660      90.000      80.340      20.000       4.017    A|81:CA=CB=CG=CD1 (PHE)
       9.710      90.000      80.290      20.000       4.014    A|53:CA=CB=CG=CD1 (TRP)
    -119.924     -60.000      59.924      15.000       3.995    B|60:N=CA=CB=CG (MET)
    -119.419     -60.000      59.419      15.000       3.961    A|60:N=CA=CB=CG (MET)
    -119.190     -60.000      59.190      15.000       3.946    A|122:N=CA=CB=CG (LYS)
     121.400     180.000      58.600      15.000       3.907    B|201:CG=CD=CE=NZ (LYS)
      12.367      90.000      77.633      20.000       3.882    A|139:CA=CB=CG=CD1 (TYR)
    -121.862    -180.000     -58.138      15.000      -3.876    B|31:N=CA=CB=CG (LEU)
     117.979      60.000     -57.979      15.000      -3.865    B|223:CB=CG=SD=CE (MET)
      13.022      90.000      76.978      20.000       3.849    B|139:CA=CB=CG=CD1 (TYR)
    -122.731    -180.000     -57.269      15.000      -3.818    B|94:N=CA=CB=CG (GLU)
     122.993     180.000      57.007      15.000       3.800    A|201:CG=CD=CE=NZ (LYS)
    -123.764    -180.000     -56.236      15.000      -3.749    B|242:N=CA=CB=CG2 (THR)
     123.850     180.000      56.150      15.000       3.743    A|58:CA=CB=CG=CD2 (LEU)
    -116.070     -60.000      56.070      15.000       3.738    B|208:N=CA=CB=CG (LEU)
     124.020     180.000      55.980      15.000       3.732    A|289:CA=CB=CG=CD2 (LEU)
     124.193     180.000      55.807      15.000       3.720    B|289:CA=CB=CG=CD2 (LEU)
    -124.295    -180.000     -55.705      15.000      -3.714    A|31:N=CA=CB=CG (LEU)
       4.792      60.000      55.208      15.000       3.681    B|215:N=CA=CB=CG (LEU)
    -125.527    -180.000     -54.473      15.000      -3.632    B|287:N=CA=CB=SG (CYS)
     125.713     180.000      54.287      15.000       3.619    B|220:CA=CB=CG=SD (MET)
     114.193      60.000     -54.193      15.000      -3.613    A|22:CB=CG=CD=CE (LYS)
    -114.113     -60.000      54.113      15.000       3.608    B|58:CA=CB=CG=CD2 (LEU)
    -125.984    -180.000     -54.016      15.000      -3.601    B|20:N=CA=CB=CG (LEU)
    -126.145    -180.000     -53.855      15.000      -3.590    A|275:CA=CB=CG=CD (ARG)
    -126.220    -180.000     -53.780      15.000      -3.585    B|275:CA=CB=CG=CD (ARG)
    -126.307    -180.000     -53.693      15.000      -3.580    A|287:N=CA=CB=SG (CYS)
    -113.297     -60.000      53.297      15.000       3.553    A|206:CB=CG=CD=CE (LYS)
    -112.401     -60.000      52.401      15.000       3.493    B|206:CB=CG=CD=CE (LYS)
     127.844     180.000      52.156      15.000       3.477    A|111:CA=CB=CG=CD2 (LEU)
     127.881     180.000      52.119      15.000       3.475    B|111:CA=CB=CG=CD2 (LEU)
    -128.523    -180.000     -51.477      15.000      -3.432    A|93:CA=CB=CG=CD2 (LEU)
     129.018     180.000      50.982      15.000       3.399    A|16:CG=CD=CE=NZ (LYS)
    -110.631     -60.000      50.631      15.000       3.375    A|58:N=CA=CB=CG (LEU)
     129.738     180.000      50.262      15.000       3.351    B|104:CA=CB=CG=CD2 (LEU)
    -109.787     -60.000      49.787      15.000       3.319    A|220:N=CA=CB=CG (MET)
     109.286      60.000     -49.286      15.000      -3.286    A|94:CA=CB=CG=CD (GLU)
    -131.213    -180.000     -48.787      15.000      -3.252    A|12:N=CA=CB=CG (LEU)
    -108.229     -60.000      48.229      15.000       3.215    A|122:CB=CG=CD=CE (LYS)
    -108.193     -60.000      48.193      15.000       3.213    B|58:N=CA=CB=CG (LEU)
    -131.956    -180.000     -48.044      15.000      -3.203    B|260:N=CA=CB=CG (MET)
     -12.149     -60.000     -47.851      15.000      -3.190    B|72:N=CA=CB=CG (ARG)
    -132.541    -180.000     -47.459      15.000      -3.164    A|186:N=CA=CB=CG (HIS)
    -106.858     -60.000      46.858      15.000       3.124    A|209:N=CA=CB=CG (GLU)
     106.502      60.000     -46.502      15.000      -3.100    A|122:CA=CB=CG=CD (LYS)
    -133.613    -180.000     -46.387      15.000      -3.092    A|292:N=CA=CB=CG (ARG)
    -106.175     -60.000      46.175      15.000       3.078    B|209:N=CA=CB=CG (GLU)
    -133.882    -180.000     -46.118      15.000      -3.075    A|7:N=CA=CB=CG2 (THR)
    -133.927    -180.000     -46.073      15.000      -3.072    B|292:N=CA=CB=CG (ARG)
    -134.313    -180.000     -45.687      15.000      -3.046    A|182:CA=CB=CG=CD2 (LEU)
    -134.455    -180.000     -45.545      15.000      -3.036    B|9:N=CA=CB=CG (ARG)
    -134.472    -180.000     -45.528      15.000      -3.035    B|182:CA=CB=CG=CD2 (LEU)
    -134.567    -180.000     -45.433      15.000      -3.029    A|289:N=CA=CB=CG (LEU)
    -134.751    -180.000     -45.249      15.000      -3.017    B|289:N=CA=CB=CG (LEU)
    -134.785    -180.000     -45.215      15.000      -3.014    A|106:CA=CB=CG=CD (LYS)
    -105.079     -60.000      45.079      15.000       3.005    B|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       3.292    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.082    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
       2.690       3.460       0.770       0.200       3.848    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.112       3.870       0.758       0.200       3.789    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)
       2.775       3.460       0.685       0.200       3.427    B|24:O(PHE)=B|28:CD2(LEU)
       2.911       3.590       0.679       0.200       3.393    B|31:CA=CD2 (LEU)
       2.768       3.440       0.672       0.200       3.359    A|217:O(GLU)=A|218:CB(GLU)
       2.769       3.440       0.671       0.200       3.354    A|93:O(LEU)=A|94:CB(GLU)
       2.925       3.590       0.665       0.200       3.324    A|58:CA=CD1 (LEU)
       2.931       3.590       0.659       0.200       3.295    A|289:CA=CD1 (LEU)
       2.615       3.270       0.655       0.200       3.277    A|86:O(ASP)=A|87:C(PRO)
       2.937       3.590       0.653       0.200       3.267    B|289:CA=CD1 (LEU)
       2.848       3.470       0.622       0.200       3.111    B|218:O(GLU)=B|219:CB(THR)
       2.568       3.190       0.622       0.200       3.108    A|186:O(HIS)=A|187:CD(PRO)
       2.979       3.590       0.611       0.200       3.053    B|104:CA=CD1 (LEU)
       2.961       3.570       0.609       0.200       3.044    A|86:CA(ASP)=A|87:CD(PRO)
       2.934       3.540       0.606       0.200       3.029    B|122:CB=CE (LYS)
       2.840       3.440       0.600       0.200       3.001    B|222:O(PHE)=B|223:CB(MET)
 

  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)
             5.12                A|7:O (THR)          
             5.11                A|21:O (ILE)         
             4.82                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.51                A|7:C (THR)          
             3.55                A|21:CG2 (ILE)       
             3.40                A|21:CA (ILE)        
             3.18                A|80:O (PRO)         
             3.17                B|80:O (PRO)         
             3.15                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)        
            95.49                A|35:CG (GLN)        
            95.49                B|35:CG (GLN)        
            93.26                B|154:CG2 (THR)      
            93.26                A|154:CG2 (THR)      
            91.17                A|31:CD2 (LEU)       
            91.17                B|31:CD2 (LEU)       
            90.28                B|154:OG1 (THR)      
            90.28                A|154:OG1 (THR)      
            89.52                A|260:CG (MET)       
            89.52                B|260:CG (MET)       
            89.03                B|104:CD1 (LEU)      
            89.03                A|104:CD1 (LEU)      
            88.02                A|177:OE1 (GLN)      
            88.02                B|177:OE1 (GLN)      
            87.61                B|28:CD1 (LEU)       
            87.61                A|28:CD1 (LEU)       
            87.07                A|22:CG (LYS)        
            87.07                B|22:CG (LYS)        
            86.24                A|260:CE (MET)       
            86.24                B|260:CE (MET)       
            86.12                A|177:NE2 (GLN)      
            86.12                B|177:NE2 (GLN)      
            84.69                B|104:CD2 (LEU)      
            84.69                A|104:CD2 (LEU)      
            84.34                A|230:CE (LYS)       
            84.34                B|230:CE (LYS)       
            84.28                B|26:OE2 (GLU)       
            84.28                A|26:OE2 (GLU)       
            83.10                A|28:CD2 (LEU)       
            83.10                B|28:CD2 (LEU)       
            81.86                A|116:NE2 (GLN)      
            81.86                B|116:NE2 (GLN)      
            81.43                A|230:CD (LYS)       
            81.43                B|230:CD (LYS)       
            80.86                B|31:CD1 (LEU)       
            80.86                A|31:CD1 (LEU)       
            80.25                A|26:OE1 (GLU)       
            80.25                B|26:OE1 (GLU)       
            78.74                A|35:OE1 (GLN)       
            78.74                B|35:OE1 (GLN)       
            77.76                A|9:CG (ARG)         
            77.76                B|9:CG (ARG)         
            77.55                B|116:OE1 (GLN)      
            77.55                A|116:OE1 (GLN)      
            77.07                A|9:CD (ARG)         
            77.07                B|9:CD (ARG)         
            75.94                B|234:CG (LYS)       
            75.94                A|234:CG (LYS)       
            75.32                A|120:OD2 (ASP)      
            75.32                B|120:OD2 (ASP)      
            73.36                B|35:NE2 (GLN)       
            73.36                A|35:NE2 (GLN)       
            73.35                A|230:NZ (LYS)       
            73.35                B|230:NZ (LYS)       
            72.69                A|120:OD1 (ASP)      
            72.69                B|120:OD1 (ASP)      
            67.90                B|23:CE1 (TYR)       
            67.90                A|23:CE1 (TYR)       
            67.66                A|234:CD (LYS)       
            67.66                B|234:CD (LYS)       
            67.29                A|234:CE (LYS)       
            67.29                B|234:CE (LYS)       
            64.08                B|230:CG (LYS)       
            64.08                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.393
         7.8     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.9     A|186:O(HIS)        
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.1     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         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     B|215:CA(LEU)       
         5.6     A|87:C(PRO)         
         5.5     A|85:C(ASN)         
         5.4     A|186:C(HIS)        
         5.3     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     A|187:N(PRO)        
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.1     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|87:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.4     B|216:CA(PRO)       
         4.4     A|215:CD2(LEU)      
         4.4     B|86:N(ASP)         
         4.4     B|104:CD1(LEU)      
         4.4     A|86:C(ASP)         
         4.3     B|104:CA(LEU)       
         4.3     B|11:CA(PRO)        
         4.3     A|152:O(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     B|11:C(PRO)         
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     B|152:O(PRO)        
         4.2     A|9:CA(ARG)         
         4.2     A|11:N(PRO)         
         4.2     B|85:CA(ASN)        
         4.2     A|89:CA(GLU)        
         4.1     B|122:N(LYS)        
         4.1     B|111:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     B|87:CA(PRO)        
         4.1     A|111:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     B|114:CA(LEU)       
         4.0     A|84:CA(VAL)        
         4.0     A|218:CB(GLU)       
         4.0     A|81:CA(PHE)        
         4.0     B|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     B|46:O(TYR)         
         4.0     B|155:CA(TRP)       
         4.0     A|101:CA(PRO)       
         4.0     A|9:O(ARG)          
         3.9     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     A|205:OE1(GLN)      
         3.9     A|289:CA(LEU)       
         3.9     B|122:CB(LYS)       
         3.9     B|28:CD2(LEU)       
         3.9     B|24:O(PHE)         
         3.9     B|222:C(PHE)        
         3.8     B|289:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     A|185:O(THR)        
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     B|186:C(HIS)        
         3.7     A|99:CA(THR)        
         3.7     A|185:C(THR)        
         3.7     A|154:CA(THR)       
         3.7     B|218:N(GLU)        
         3.7     B|9:O(ARG)          
         3.7     A|89:C(GLU)         
         3.7     B|86:C(ASP)         
         3.7     B|178:CB(GLU)       
         3.7     A|90:C(PRO)         
         3.6     B|90:CD(PRO)        
         3.6     B|292:CA(ARG)       
         3.6     A|292:CA(ARG)       
         3.6     A|154:CB(THR)       
         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)
