 
 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       0.535      2700.50       0.572
     ANGL bond angles (degs)        6406       2.000        1.27       0.796      8112.53       1.266
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3180.55       3.032
     TRIG.onal planes (angs)         110       2.000      0.0088       0.441        42.82       0.389
     PLAN general plane (angs)       666       5.000      0.0168       0.838      2340.28       3.514
     BCORrelations (angs*2)         4718      20.000       1.620       0.276      7208.17       1.528
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5122       4.000                             32296.56
     CHIRAL (gelly semiharmon)       584       5.000                                13.68
     SIM similarity restraint for NCS and/or TARGET                               5937.43
     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                           3.14 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond angles.  Worst is     5.5 sigs   135.34 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.274  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.664       1.506      -0.158       0.039      -4.039    A|187:CB=CG (PRO)
       1.591       1.524      -0.067       0.020      -3.331    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.341     121.700     -13.641       2.500      -5.456    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.363     111.000      13.637       2.700       5.051    A|186:N=CA=C (HIS)
      97.852     111.000      13.148       2.700       4.869    B|222:N=CA=C (PHE)
      98.034     111.000      12.966       2.700       4.802    A|86:N=CA=C (ASP)
     138.450     127.000     -11.450       2.400      -4.771    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.454     117.100     -13.354       2.800      -4.769    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     133.445     121.700     -11.745       2.500      -4.698    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.392     111.000      12.608       2.700       4.670    B|218:N=CA=C (GLU)
     132.548     121.700     -10.848       2.500      -4.339    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     111.529     120.600       9.071       2.200       4.123    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     113.672     121.100       7.428       1.900       3.909    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     127.944     117.100     -10.844       2.800      -3.873    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.093     112.100      -9.993       2.600      -3.843    A|87:N=CA=C (PRO)
     131.225     121.700      -9.525       2.500      -3.810    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.068     111.000     -10.068       2.700      -3.729    B|86:N=CA=C (ASP)
     124.889     119.300      -5.589       1.500      -3.726    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.998     121.700      -9.298       2.500      -3.719    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.067     111.000       9.933       2.700       3.679    B|155:N=CA=C (TRP)
     130.800     121.700      -9.100       2.500      -3.640    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.784     121.700      -9.084       2.500      -3.634    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.389     111.000       9.611       2.700       3.560    A|93:N=CA=C (LEU)
     130.475     121.700      -8.775       2.500      -3.510    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     117.211     110.400      -6.811       2.000      -3.405    B|89:CB=CA=C (GLU)
     120.162     111.000      -9.162       2.700      -3.393    B|239:N=CA=C (ASN)
     120.139     111.000      -9.139       2.700      -3.385    A|239:N=CA=C (ASN)
     120.130     111.000      -9.130       2.700      -3.382    B|122:N=CA=C (LYS)
     120.745     113.400      -7.345       2.200      -3.339    B|178:CA=CB=CG (GLU)
     119.912     111.000      -8.912       2.700      -3.301    A|147:N=CA=C (LYS)
     126.337     117.100      -9.237       2.800      -3.299    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.306     110.500      -9.806       3.000      -3.269    B|104:CD1=CG=CD2 (LEU)
     120.393     111.600      -8.793       2.700      -3.257    B|185:CB=CA=C (THR)
     113.287     120.100       6.813       2.100       3.244    B|215:CA=C=O (LEU)
     119.032     113.600      -5.432       1.700      -3.195    A|186:CA=CB=CG (HIS)
     104.126     110.400       6.274       2.000       3.137    B|178:CB=CA=C (GLU)
     116.230     110.300      -5.930       1.900      -3.121    A|154:N=CA=CB (THR)
     129.493     121.700      -7.793       2.500      -3.117    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     119.403     111.000      -8.403       2.700      -3.112    B|147:N=CA=C (LYS)
     116.194     110.600      -5.594       1.800      -3.108    A|9:N=CA=CB (ARG)
     102.614     111.000       8.386       2.700       3.106    B|223:N=CA=C (MET)
     104.056     112.100       8.044       2.600       3.094    A|216:N=CA=C (PRO)
     116.152     110.600      -5.552       1.800      -3.084    B|89:N=CA=CB (GLU)
     119.300     111.000      -8.300       2.700      -3.074    B|186:N=CA=C (HIS)
     115.903     110.200      -5.703       1.900      -3.002    B|215:CB=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.613      90.000      87.387      20.000       4.369    B|81:CA=CB=CG=CD1 (PHE)
       8.310      90.000      81.690      20.000       4.085    B|53:CA=CB=CG=CD1 (TRP)
       8.966      90.000      81.034      20.000       4.052    A|81:CA=CB=CG=CD1 (PHE)
       9.062      90.000      80.938      20.000       4.047    A|53:CA=CB=CG=CD1 (TRP)
    -120.748    -180.000     -59.252      15.000      -3.950    A|60:N=CA=CB=CG (MET)
     119.231      60.000     -59.231      15.000      -3.949    B|220:CA=CB=CG=SD (MET)
    -119.175     -60.000      59.175      15.000       3.945    A|220:N=CA=CB=CG (MET)
    -121.203    -180.000     -58.797      15.000      -3.920    B|60:N=CA=CB=CG (MET)
    -118.771     -60.000      58.771      15.000       3.918    B|208:N=CA=CB=CG (LEU)
    -121.296    -180.000     -58.704      15.000      -3.914    A|230:N=CA=CB=CG (LYS)
      12.760      90.000      77.240      20.000       3.862    A|139:CA=CB=CG=CD1 (TYR)
      13.357      90.000      76.643      20.000       3.832    B|139:CA=CB=CG=CD1 (TYR)
     122.529     180.000      57.471      15.000       3.831    A|122:CA=CB=CG=CD (LYS)
     122.737     180.000      57.263      15.000       3.818    B|104:CA=CB=CG=CD2 (LEU)
    -123.751    -180.000     -56.249      15.000      -3.750    B|287:N=CA=CB=SG (CYS)
    -124.204    -180.000     -55.796      15.000      -3.720    A|287:N=CA=CB=SG (CYS)
     115.046      60.000     -55.046      15.000      -3.670    B|289:CA=CB=CG=CD2 (LEU)
    -124.994    -180.000     -55.006      15.000      -3.667    B|20:N=CA=CB=CG (LEU)
     114.676      60.000     -54.676      15.000      -3.645    A|289:CA=CB=CG=CD2 (LEU)
    -125.456    -180.000     -54.544      15.000      -3.636    B|58:N=CA=CB=CG (LEU)
    -125.744    -180.000     -54.256      15.000      -3.617    A|106:CA=CB=CG=CD (LYS)
    -126.742    -180.000     -53.258      15.000      -3.551    B|9:N=CA=CB=CG (ARG)
    -127.011    -180.000     -52.989      15.000      -3.533    B|242:N=CA=CB=CG2 (THR)
    -112.532     -60.000      52.532      15.000       3.502    A|93:CA=CB=CG=CD2 (LEU)
      -7.485     -60.000     -52.515      15.000      -3.501    B|12:CA=CB=CG=CD2 (LEU)
     127.571     180.000      52.429      15.000       3.495    A|94:CA=CB=CG=CD (GLU)
    -127.844    -180.000     -52.156      15.000      -3.477    A|289:N=CA=CB=CG (LEU)
     127.940     180.000      52.060      15.000       3.471    A|16:CG=CD=CE=NZ (LYS)
     112.008      60.000     -52.008      15.000      -3.467    B|154:N=CA=CB=CG2 (THR)
    -128.148    -180.000     -51.852      15.000      -3.457    B|289:N=CA=CB=CG (LEU)
    -111.833     -60.000      51.833      15.000       3.456    A|206:CB=CG=CD=CE (LYS)
    -128.551    -180.000     -51.449      15.000      -3.430    B|22:CG=CD=CE=NZ (LYS)
    -111.180     -60.000      51.180      15.000       3.412    B|206:CB=CG=CD=CE (LYS)
    -129.123    -180.000     -50.877      15.000      -3.392    B|275:CA=CB=CG=CD (ARG)
    -129.240    -180.000     -50.760      15.000      -3.384    A|275:CA=CB=CG=CD (ARG)
    -129.407    -180.000     -50.593      15.000      -3.373    B|247:CA=CB=CG=CD2 (LEU)
     129.529     180.000      50.471      15.000       3.365    A|111:CA=CB=CG=CD2 (LEU)
     109.854      60.000     -49.854      15.000      -3.324    B|217:CA=CB=CG=CD (GLU)
     130.149     180.000      49.851      15.000       3.323    B|111:CA=CB=CG=CD2 (LEU)
    -109.579     -60.000      49.579      15.000       3.305    B|31:N=CA=CB=CG (LEU)
      10.739      60.000      49.261      15.000       3.284    B|215:N=CA=CB=CG (LEU)
    -108.792     -60.000      48.792      15.000       3.253    A|184:CB=CG=CD=NE (ARG)
    -131.558    -180.000     -48.442      15.000      -3.229    B|260:N=CA=CB=CG (MET)
    -131.863    -180.000     -48.137      15.000      -3.209    B|184:CB=CG=CD=NE (ARG)
    -131.999    -180.000     -48.001      15.000      -3.200    A|186:N=CA=CB=CG (HIS)
    -132.312    -180.000     -47.688      15.000      -3.179    A|122:N=CA=CB=CG (LYS)
    -132.463    -180.000     -47.537      15.000      -3.169    A|12:N=CA=CB=CG (LEU)
    -132.683    -180.000     -47.317      15.000      -3.154    A|58:N=CA=CB=CG (LEU)
    -106.955     -60.000      46.955      15.000       3.130    B|181:N=CA=CB=CG (GLU)
    -133.180    -180.000     -46.820      15.000      -3.121    A|31:N=CA=CB=CG (LEU)
     106.581      60.000     -46.581      15.000      -3.105    B|204:CA=CB=CG1=CD1 (ILE)
     133.961     180.000      46.039      15.000       3.069    B|223:CB=CG=SD=CE (MET)
     105.792      60.000     -45.792      15.000      -3.053    A|201:CG=CD=CE=NZ (LYS)
    -134.427    -180.000     -45.573      15.000      -3.038    A|184:N=CA=CB=CG (ARG)
    -150.412     -90.000      60.412      20.000       3.021    A|186:CA=CB=CG=ND1 (HIS)
    -105.084     -60.000      45.084      15.000       3.006    A|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.087       0.020       4.331    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.066       0.020       3.305    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.366       3.270       0.904       0.200       4.521    A|185:C(THR)=A|186:O(HIS)
       2.388       3.190       0.802       0.200       4.011    A|186:O(HIS)=A|187:CD(PRO)
       3.079       3.870       0.791       0.200       3.953    B|215:CB(LEU)=B|216:CA(PRO)
       2.745       3.520       0.775       0.200       3.874    B|184:CG=NH1 (ARG)
       3.099       3.860       0.761       0.200       3.804    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.680       3.440       0.760       0.200       3.801    B|222:O(PHE)=B|223:CB(MET)
       2.828       3.570       0.742       0.200       3.712    B|18:CA(VAL)=B|19:CD(PRO)
       2.850       3.590       0.740       0.200       3.702    A|111:CA=CD1 (LEU)
       2.853       3.590       0.737       0.200       3.685    B|111:CA=CD1 (LEU)
       3.140       3.860       0.720       0.200       3.600    A|215:CD2(LEU)=A|220:CG(MET)
       2.826       3.540       0.714       0.200       3.572    B|122:CB=CE (LYS)
       2.726       3.440       0.714       0.200       3.571    A|93:O(LEU)=A|94:CB(GLU)
       2.582       3.270       0.688       0.200       3.439    A|86:O(ASP)=A|87:C(PRO)
       2.793       3.470       0.677       0.200       3.383    B|218:O(GLU)=B|219:CB(THR)
       3.204       3.880       0.676       0.200       3.382    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.594       3.270       0.676       0.200       3.379    A|216:C(PRO)=A|217:O(GLU)
       2.784       3.460       0.676       0.200       3.378    B|185:O=CG2 (THR)
       3.145       3.820       0.675       0.200       3.374    A|215:CD2(LEU)=A|220:SD(MET)
       2.889       3.550       0.661       0.200       3.304    B|86:N(ASP)=B|87:CA(PRO)
       2.936       3.590       0.654       0.200       3.270    A|289:CA=CD1 (LEU)
       2.945       3.590       0.645       0.200       3.224    B|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.190    B|31:CA=CD2 (LEU)
       2.955       3.590       0.635       0.200       3.175    B|12:CA=CD2 (LEU)
       2.406       3.040       0.634       0.200       3.169    A|185:O(THR)=A|186:O(HIS)
       3.246       3.880       0.634       0.200       3.168    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.941       3.570       0.629       0.200       3.145    A|86:CA(ASP)=A|87:CD(PRO)
       2.965       3.590       0.625       0.200       3.124    A|31:CA=CD1 (LEU)
       2.977       3.590       0.613       0.200       3.064    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)
             6.82                B|178:O (GLU)        
             5.68                B|207:CG1 (ILE)      
             5.17                A|183:OG (SER)       
             5.03                B|207:O (ILE)        
             4.62                A|156:N (ASP)        
             4.55                B|156:N (ASP)        
             4.48                B|207:CD1 (ILE)      
             4.22                B|178:CB (GLU)       
             4.19                A|7:C (THR)          
             3.96                A|183:CB (SER)       
             3.87                A|7:O (THR)          
             3.82                B|207:CB (ILE)       
             3.63                B|207:C (ILE)        
             3.08                B|92:CA (GLY)        
             3.07                B|178:C (GLU)        
 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
            97.43                A|35:CG (GLN)        
            97.43                B|35:CG (GLN)        
            94.87                B|154:CG2 (THR)      
            94.87                A|154:CG2 (THR)      
            89.04                B|35:OE1 (GLN)       
            89.04                A|35:OE1 (GLN)       
            88.54                B|104:CD1 (LEU)      
            88.54                A|104:CD1 (LEU)      
            88.08                B|177:NE2 (GLN)      
            88.08                A|177:NE2 (GLN)      
            87.53                A|234:CD (LYS)       
            87.53                B|234:CD (LYS)       
            86.60                B|177:OE1 (GLN)      
            86.60                A|177:OE1 (GLN)      
            86.09                B|104:CD2 (LEU)      
            86.09                A|104:CD2 (LEU)      
            84.91                B|154:OG1 (THR)      
            84.91                A|154:OG1 (THR)      
            84.41                B|260:CG (MET)       
            84.41                A|260:CG (MET)       
            83.54                B|26:OE2 (GLU)       
            83.54                A|26:OE2 (GLU)       
            82.75                B|22:CG (LYS)        
            82.75                A|22:CG (LYS)        
            81.68                B|260:CE (MET)       
            81.68                A|260:CE (MET)       
            80.27                B|234:CG (LYS)       
            80.27                A|234:CG (LYS)       
            76.53                B|26:OE1 (GLU)       
            76.53                A|26:OE1 (GLU)       
            72.34                B|35:NE2 (GLN)       
            72.34                A|35:NE2 (GLN)       
            70.45                B|178:OE2 (GLU)      
            69.94                B|22:CD (LYS)        
            69.94                A|22:CD (LYS)        
            64.01                B|178:CD (GLU)       
            60.02                A|23:CE1 (TYR)       
            60.02                B|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.787
        13.7     A|186:O(HIS)        
        12.3     A|186:C(HIS)        
        10.0     A|187:CD(PRO)       
         9.8     A|217:O(GLU)        
         9.2     A|187:N(PRO)        
         8.6     A|186:CA(HIS)       
         8.1     A|86:CA(ASP)        
         7.9     A|185:C(THR)        
         7.9     A|187:CA(PRO)       
         7.7     A|215:CD2(LEU)      
         7.5     B|186:CA(HIS)       
         7.4     B|215:CA(LEU)       
         7.3     B|155:C(TRP)        
         7.0     B|187:CA(PRO)       
         7.0     B|215:CB(LEU)       
         6.8     A|10:C(PRO)         
         6.7     A|86:N(ASP)         
         6.6     B|222:O(PHE)        
         6.6     B|186:C(HIS)        
         6.6     B|86:CA(ASP)        
         6.5     B|10:C(PRO)         
         6.4     A|247:CD2(LEU)      
         6.4     A|86:O(ASP)         
         6.4     A|186:N(HIS)        
         6.3     A|109:CA(LEU)       
         6.1     A|185:O(THR)        
         6.1     A|10:CA(PRO)        
         6.0     A|87:C(PRO)         
         6.0     A|87:CB(PRO)        
         5.9     A|87:CA(PRO)        
         5.9     B|187:N(PRO)        
         5.8     A|85:C(ASN)         
         5.8     A|187:C(PRO)        
         5.7     A|89:CG(GLU)        
         5.7     A|86:OD1(ASP)       
         5.6     B|215:C(LEU)        
         5.5     A|94:CB(GLU)        
         5.5     B|10:CA(PRO)        
         5.5     A|93:O(LEU)         
         5.4     B|184:CG(ARG)       
         5.4     A|11:C(PRO)         
         5.3     A|90:CG(PRO)        
         5.2     B|87:CA(PRO)        
         5.1     B|86:N(ASP)         
         5.0     A|11:CA(PRO)        
         5.0     B|12:CA(LEU)        
         5.0     B|86:C(ASP)         
         5.0     B|109:CA(LEU)       
         4.9     B|122:CB(LYS)       
         4.9     A|86:C(ASP)         
         4.9     B|156:N(ASP)        
         4.8     A|9:CA(ARG)         
         4.8     B|222:C(PHE)        
         4.8     B|89:CA(GLU)        
         4.8     B|223:CB(MET)       
         4.8     B|216:CA(PRO)       
         4.7     A|90:CA(PRO)        
         4.7     B|90:CD(PRO)        
         4.6     B|156:CA(ASP)       
         4.6     B|185:O(THR)        
         4.6     A|93:C(LEU)         
         4.5     B|104:CD1(LEU)      
         4.5     B|9:CA(ARG)         
         4.5     A|219:N(THR)        
         4.5     A|90:C(PRO)         
         4.5     A|89:CB(GLU)        
         4.4     A|90:O(PRO)         
         4.4     A|216:C(PRO)        
         4.4     A|207:CG2(ILE)      
         4.4     B|90:C(PRO)         
         4.4     B|18:CA(VAL)        
         4.3     B|218:N(GLU)        
         4.3     B|90:CA(PRO)        
         4.3     B|186:O(HIS)        
         4.3     B|243:CG1(VAL)      
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     B|155:CA(TRP)       
         4.3     B|85:CA(ASN)        
         4.2     B|187:CD(PRO)       
         4.2     B|9:O(ARG)          
         4.1     A|247:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     A|58:CD2(LEU)       
         4.1     A|216:O(PRO)        
         4.1     A|58:CD1(LEU)       
         4.1     B|104:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     B|218:O(GLU)        
         4.1     A|91:O(SER)         
         4.1     B|19:CD(PRO)        
         4.1     A|216:CD(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     A|84:C(VAL)         
         4.0     A|91:C(SER)         
         4.0     B|11:CA(PRO)        
         4.0     A|218:C(GLU)        
         4.0     B|178:CB(GLU)       
         4.0     B|219:CB(THR)       
         4.0     B|186:N(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
