 
 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      2547.01       0.540
     ANGL bond angles (degs)        6406       2.000        1.23       0.766      7509.18       1.172
     TORS split-harmonic tors       1049       0.000       22.96       1.467         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.96                  3108.52       2.963
     TRIG.onal planes (angs)         110       2.000      0.0079       0.393        33.97       0.309
     PLAN general plane (angs)       666       5.000      0.0155       0.775      1999.87       3.003
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6759.74       1.433
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             30595.51
     CHIRAL (gelly semiharmon)       584       5.000                                 7.54
     SIM similarity restraint for NCS and/or TARGET                               9322.76
     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   135.00 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
       1.624       1.506      -0.118       0.039      -3.031    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.002     121.700     -13.302       2.500      -5.321    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.621     111.000      11.379       2.700       4.214    A|86:N=CA=C (ASP)
     131.917     121.700     -10.217       2.500      -4.087    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.231     110.500     -11.731       3.000      -3.910    B|104:CD1=CG=CD2 (LEU)
     100.582     111.000      10.418       2.700       3.859    B|222:N=CA=C (PHE)
     100.695     111.000      10.305       2.700       3.817    B|218:N=CA=C (GLU)
     121.053     111.000     -10.053       2.700      -3.723    B|86:N=CA=C (ASP)
     130.901     121.700      -9.201       2.500      -3.680    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.771     121.700      -9.071       2.500      -3.628    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.711     121.700      -9.011       2.500      -3.605    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.665     121.700      -8.965       2.500      -3.586    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.741     111.000       9.259       2.700       3.429    B|155:N=CA=C (TRP)
     130.215     121.700      -8.515       2.500      -3.406    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.081     111.000      -9.081       2.700      -3.363    B|239:N=CA=C (ASN)
     120.068     111.000      -9.068       2.700      -3.358    A|239:N=CA=C (ASN)
     123.011     115.300      -7.711       2.300      -3.352    B|215:CA=CB=CG (LEU)
     120.757     112.100      -8.657       2.600      -3.330    A|87:N=CA=C (PRO)
     119.256     113.600      -5.656       1.700      -3.327    A|186:CA=CB=CG (HIS)
     116.603     110.300      -6.303       1.900      -3.317    A|154:N=CA=CB (THR)
     129.969     121.700      -8.269       2.500      -3.308    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     134.923     127.000      -7.923       2.400      -3.301    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.734     111.000      -8.734       2.700      -3.235    A|147:N=CA=C (LYS)
     119.652     111.000      -8.652       2.700      -3.204    B|292:N=CA=C (ARG)
     116.319     110.600      -5.719       1.800      -3.177    B|156:N=CA=CB (ASP)
     119.472     111.000      -8.472       2.700      -3.138    A|292:N=CA=C (ARG)
     125.803     117.100      -8.703       2.800      -3.108    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.570     110.400      -6.170       2.000      -3.085    A|86:CB=CA=C (ASP)
     119.326     111.000      -8.326       2.700      -3.084    B|122:N=CA=C (LYS)
     102.723     111.000       8.277       2.700       3.066    B|223:N=CA=C (MET)
     102.726     111.000       8.274       2.700       3.065    A|93:N=CA=C (LEU)
     120.727     113.100      -7.627       2.500      -3.051    A|88:N=CA=C (GLY)
     102.854     111.000       8.146       2.700       3.017    B|46:N=CA=C (TYR)
     120.020     113.400      -6.620       2.200      -3.009    B|178:CA=CB=CG (GLU)
     129.204     121.700      -7.504       2.500      -3.002    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.929      90.000      86.071      20.000       4.304    B|81:CA=CB=CG=CD1 (PHE)
       8.569      90.000      81.431      20.000       4.072    B|53:CA=CB=CG=CD1 (TRP)
       9.757      90.000      80.243      20.000       4.012    A|53:CA=CB=CG=CD1 (TRP)
       9.758      90.000      80.242      20.000       4.012    A|81:CA=CB=CG=CD1 (PHE)
    -119.849     -60.000      59.849      15.000       3.990    B|60:N=CA=CB=CG (MET)
    -119.548     -60.000      59.548      15.000       3.970    A|60:N=CA=CB=CG (MET)
    -120.934    -180.000     -59.066      15.000      -3.938    B|31:N=CA=CB=CG (LEU)
     121.398     180.000      58.602      15.000       3.907    A|58:CA=CB=CG=CD2 (LEU)
    -121.563    -180.000     -58.437      15.000      -3.896    B|94:N=CA=CB=CG (GLU)
      12.235      90.000      77.765      20.000       3.888    A|139:CA=CB=CG=CD1 (TYR)
    -118.169     -60.000      58.169      15.000       3.878    A|122:N=CA=CB=CG (LYS)
      12.884      90.000      77.116      20.000       3.856    B|139:CA=CB=CG=CD1 (TYR)
     123.175     180.000      56.825      15.000       3.788    B|201:CG=CD=CE=NZ (LYS)
    -123.608    -180.000     -56.392      15.000      -3.759    B|242:N=CA=CB=CG2 (THR)
     116.206      60.000     -56.206      15.000      -3.747    B|223:CB=CG=SD=CE (MET)
    -115.875     -60.000      55.875      15.000       3.725    B|208:N=CA=CB=CG (LEU)
       4.262      60.000      55.738      15.000       3.716    B|215:N=CA=CB=CG (LEU)
     124.593     180.000      55.407      15.000       3.694    A|289:CA=CB=CG=CD2 (LEU)
     124.714     180.000      55.286      15.000       3.686    B|289:CA=CB=CG=CD2 (LEU)
    -124.737    -180.000     -55.263      15.000      -3.684    A|31:N=CA=CB=CG (LEU)
     115.179      60.000     -55.179      15.000      -3.679    A|22:CB=CG=CD=CE (LYS)
     124.949     180.000      55.051      15.000       3.670    A|201:CG=CD=CE=NZ (LYS)
    -125.578    -180.000     -54.422      15.000      -3.628    B|287:N=CA=CB=SG (CYS)
    -126.002    -180.000     -53.998      15.000      -3.600    B|275:CA=CB=CG=CD (ARG)
    -126.012    -180.000     -53.988      15.000      -3.599    A|275:CA=CB=CG=CD (ARG)
     126.129     180.000      53.871      15.000       3.591    B|220:CA=CB=CG=SD (MET)
    -113.685     -60.000      53.685      15.000       3.579    A|206:CB=CG=CD=CE (LYS)
    -126.468    -180.000     -53.532      15.000      -3.569    A|287:N=CA=CB=SG (CYS)
    -126.481    -180.000     -53.519      15.000      -3.568    B|20:N=CA=CB=CG (LEU)
    -112.933     -60.000      52.933      15.000       3.529    B|206:CB=CG=CD=CE (LYS)
     127.803     180.000      52.197      15.000       3.480    A|111:CA=CB=CG=CD2 (LEU)
     127.820     180.000      52.180      15.000       3.479    B|111:CA=CB=CG=CD2 (LEU)
    -111.469     -60.000      51.469      15.000       3.431    B|58:CA=CB=CG=CD2 (LEU)
     128.967     180.000      51.033      15.000       3.402    A|16:CG=CD=CE=NZ (LYS)
    -129.815    -180.000     -50.185      15.000      -3.346    A|93:CA=CB=CG=CD2 (LEU)
    -110.083     -60.000      50.083      15.000       3.339    A|58:N=CA=CB=CG (LEU)
     129.941     180.000      50.059      15.000       3.337    B|104:CA=CB=CG=CD2 (LEU)
    -109.014     -60.000      49.014      15.000       3.268    A|122:CB=CG=CD=CE (LYS)
    -131.076    -180.000     -48.924      15.000      -3.262    A|12:N=CA=CB=CG (LEU)
    -108.108     -60.000      48.108      15.000       3.207    A|220:N=CA=CB=CG (MET)
    -131.962    -180.000     -48.038      15.000      -3.203    B|260:N=CA=CB=CG (MET)
     -12.025     -60.000     -47.975      15.000      -3.198    B|72:N=CA=CB=CG (ARG)
     107.716      60.000     -47.716      15.000      -3.181    A|94:CA=CB=CG=CD (GLU)
    -132.706    -180.000     -47.294      15.000      -3.153    A|186:N=CA=CB=CG (HIS)
    -106.846     -60.000      46.846      15.000       3.123    B|58:N=CA=CB=CG (LEU)
    -106.830     -60.000      46.830      15.000       3.122    A|209:N=CA=CB=CG (GLU)
    -133.252    -180.000     -46.748      15.000      -3.117    A|292:N=CA=CB=CG (ARG)
    -133.443    -180.000     -46.557      15.000      -3.104    A|7:N=CA=CB=CG2 (THR)
    -133.569    -180.000     -46.431      15.000      -3.095    B|292:N=CA=CB=CG (ARG)
    -106.203     -60.000      46.203      15.000       3.080    B|209:N=CA=CB=CG (GLU)
    -134.134    -180.000     -45.866      15.000      -3.058    A|182:CA=CB=CG=CD2 (LEU)
    -134.391    -180.000     -45.609      15.000      -3.041    B|182:CA=CB=CG=CD2 (LEU)
    -105.531     -60.000      45.531      15.000       3.035    B|234:N=CA=CB=CG (LYS)
     105.328      60.000     -45.328      15.000      -3.022    A|122:CA=CB=CG=CD (LYS)
    -105.277     -60.000      45.277      15.000       3.018    B|41:CA=CB=CG=CD2 (LEU)
    -105.070     -60.000      45.070      15.000       3.005    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       3.293    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.110    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
       2.664       3.460       0.796       0.200       3.979    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)
       2.878       3.590       0.712       0.200       3.561    A|111:CA=CD1 (LEU)
       2.887       3.590       0.703       0.200       3.515    B|111:CA=CD1 (LEU)
       2.912       3.590       0.678       0.200       3.391    B|31:CA=CD2 (LEU)
       2.769       3.440       0.671       0.200       3.355    A|93:O(LEU)=A|94:CB(GLU)
       2.769       3.440       0.671       0.200       3.354    A|217:O(GLU)=A|218:CB(GLU)
       2.794       3.460       0.666       0.200       3.331    B|24:O(PHE)=B|28:CD2(LEU)
       2.930       3.590       0.660       0.200       3.298    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       3.272    B|289:CA=CD1 (LEU)
       2.851       3.470       0.619       0.200       3.096    B|218:O(GLU)=B|219:CB(THR)
       2.574       3.190       0.616       0.200       3.078    A|186:O(HIS)=A|187:CD(PRO)
       2.963       3.570       0.607       0.200       3.034    A|86:CA(ASP)=A|87:CD(PRO)
       2.985       3.590       0.605       0.200       3.027    B|104:CA=CD1 (LEU)
       2.939       3.540       0.601       0.200       3.007    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)
             5.26                A|21:O (ILE)         
             5.10                A|7:O (THR)          
             4.83                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             4.32                A|7:C (THR)          
             3.50                A|21:CG2 (ILE)       
             3.40                A|21:CA (ILE)        
             3.25                A|80:O (PRO)         
             3.24                B|80:O (PRO)         
             3.16                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)        
            95.41                A|35:CG (GLN)        
            95.41                B|35:CG (GLN)        
            93.04                A|154:CG2 (THR)      
            93.04                B|154:CG2 (THR)      
            91.15                B|31:CD2 (LEU)       
            91.15                A|31:CD2 (LEU)       
            90.91                A|154:OG1 (THR)      
            90.91                B|154:OG1 (THR)      
            89.48                A|260:CG (MET)       
            89.48                B|260:CG (MET)       
            89.04                B|104:CD1 (LEU)      
            89.04                A|104:CD1 (LEU)      
            88.05                A|28:CD1 (LEU)       
            88.05                B|28:CD1 (LEU)       
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            87.08                B|22:CG (LYS)        
            87.08                A|22:CG (LYS)        
            86.35                A|260:CE (MET)       
            86.35                B|260:CE (MET)       
            86.10                B|177:NE2 (GLN)      
            86.10                A|177:NE2 (GLN)      
            84.81                B|104:CD2 (LEU)      
            84.81                A|104:CD2 (LEU)      
            84.42                A|230:CE (LYS)       
            84.42                B|230:CE (LYS)       
            84.33                B|26:OE2 (GLU)       
            84.33                A|26:OE2 (GLU)       
            82.95                B|28:CD2 (LEU)       
            82.95                A|28:CD2 (LEU)       
            81.72                A|116:NE2 (GLN)      
            81.72                B|116:NE2 (GLN)      
            81.16                A|230:CD (LYS)       
            81.16                B|230:CD (LYS)       
            80.77                A|31:CD1 (LEU)       
            80.77                B|31:CD1 (LEU)       
            80.28                A|26:OE1 (GLU)       
            80.28                B|26:OE1 (GLU)       
            78.94                A|35:OE1 (GLN)       
            78.94                B|35:OE1 (GLN)       
            77.61                A|9:CG (ARG)         
            77.61                B|9:CG (ARG)         
            77.59                B|116:OE1 (GLN)      
            77.59                A|116:OE1 (GLN)      
            76.97                A|9:CD (ARG)         
            76.97                B|9:CD (ARG)         
            75.08                B|120:OD2 (ASP)      
            75.08                A|120:OD2 (ASP)      
            74.71                B|234:CG (LYS)       
            74.71                A|234:CG (LYS)       
            73.41                A|230:NZ (LYS)       
            73.41                B|230:NZ (LYS)       
            73.25                B|35:NE2 (GLN)       
            73.25                A|35:NE2 (GLN)       
            72.81                B|120:OD1 (ASP)      
            72.81                A|120:OD1 (ASP)      
            67.85                B|23:CE1 (TYR)       
            67.85                A|23:CE1 (TYR)       
            66.86                A|234:CE (LYS)       
            66.86                B|234:CE (LYS)       
            66.78                A|234:CD (LYS)       
            66.78                B|234:CD (LYS)       
            63.16                A|230:CG (LYS)       
            63.16                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.387
         7.8     A|10:C(PRO)         
         7.8     A|86:CA(ASP)        
         6.9     B|155:C(TRP)        
         6.6     A|186:O(HIS)        
         6.4     B|215:CB(LEU)       
         6.4     B|10:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.0     A|186:CA(HIS)       
         6.0     A|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.9     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.8     B|187:CA(PRO)       
         5.7     A|187:CD(PRO)       
         5.6     A|85:C(ASN)         
         5.6     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     A|186:C(HIS)        
         5.1     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         5.0     A|187:N(PRO)        
         5.0     B|222:O(PHE)        
         5.0     B|156:N(ASP)        
         5.0     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)         
         4.6     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|87:CA(PRO)        
         4.5     A|215:CD2(LEU)      
         4.5     A|46:CA(TYR)        
         4.5     A|86:C(ASP)         
         4.4     B|104:CD1(LEU)      
         4.3     B|216:CA(PRO)       
         4.3     A|89:CB(GLU)        
         4.3     B|104:CA(LEU)       
         4.3     B|11:CA(PRO)        
         4.3     A|152:O(PRO)        
         4.3     A|9:CA(ARG)         
         4.2     B|11:C(PRO)         
         4.2     B|20:CA(LEU)        
         4.2     B|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     B|152:O(PRO)        
         4.2     A|11:N(PRO)         
         4.1     A|205:OE1(GLN)      
         4.1     A|217:O(GLU)        
         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|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     A|58:CA(LEU)        
         4.0     A|218:CB(GLU)       
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     B|84:C(VAL)         
         4.0     B|101:CA(PRO)       
         4.0     B|87:CA(PRO)        
         4.0     B|85:CA(ASN)        
         4.0     A|46:O(TYR)         
         3.9     A|101:CA(PRO)       
         3.9     B|90:C(PRO)         
         3.9     B|155:CA(TRP)       
         3.9     A|9:O(ARG)          
         3.9     A|289:CA(LEU)       
         3.9     B|122:CB(LYS)       
         3.9     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     B|222:C(PHE)        
         3.8     A|89:C(GLU)         
         3.8     A|90:C(PRO)         
         3.8     A|154:CA(THR)       
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.7     B|24:O(PHE)         
         3.7     B|28:CD2(LEU)       
         3.7     A|99:CA(THR)        
         3.7     B|186:C(HIS)        
         3.7     B|218:N(GLU)        
         3.7     A|185:O(THR)        
         3.7     B|90:CD(PRO)        
         3.7     B|186:CB(HIS)       
         3.7     B|292:CA(ARG)       
         3.7     B|9:O(ARG)          
         3.7     B|178:CB(GLU)       
         3.7     A|292:CA(ARG)       
         3.7     B|86:C(ASP)         
         3.6     B|90:CA(PRO)        
         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)
