 
 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       0.534      2694.07       0.571
     ANGL bond angles (degs)        6406       2.000        1.27       0.794      8077.90       1.261
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3179.75       3.031
     TRIG.onal planes (angs)         110       2.000      0.0085       0.425        39.74       0.361
     PLAN general plane (angs)       666       5.000      0.0167       0.836      2326.15       3.493
     BCORrelations (angs*2)         4718      20.000       1.623       0.277      7240.49       1.535
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5123       4.000                             32190.10
     CHIRAL (gelly semiharmon)       584       5.000                                11.71
     SIM similarity restraint for NCS and/or TARGET                               5902.08
     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                           3.15 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.4 sigs   135.14 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.271  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.680       1.506      -0.174       0.039      -4.467    A|187:CB=CG (PRO)
       1.590       1.524      -0.066       0.020      -3.289    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.141     121.700     -13.441       2.500      -5.376    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.072     111.000      12.928       2.700       4.788    B|222:N=CA=C (PHE)
      98.403     111.000      12.597       2.700       4.665    A|186:N=CA=C (HIS)
     130.046     117.100     -12.946       2.800      -4.624    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     133.256     121.700     -11.556       2.500      -4.622    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.657     111.000      12.343       2.700       4.572    A|86:N=CA=C (ASP)
      98.978     111.000      12.022       2.700       4.453    B|218:N=CA=C (GLU)
     137.591     127.000     -10.591       2.400      -4.413    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     121.959     111.000     -10.959       2.700      -4.059    B|86:N=CA=C (ASP)
     131.755     121.700     -10.055       2.500      -4.022    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     128.293     117.100     -11.193       2.800      -3.998    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     113.654     121.100       7.446       1.900       3.919    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.268     121.700      -9.568       2.500      -3.827    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     112.354     120.600       8.246       2.200       3.748    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     100.921     111.000      10.079       2.700       3.733    A|93:N=CA=C (LEU)
     100.967     111.000      10.033       2.700       3.716    B|155:N=CA=C (TRP)
     130.937     121.700      -9.237       2.500      -3.695    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.936     121.700      -9.236       2.500      -3.694    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.075     110.600      -6.475       1.800      -3.597    B|89:N=CA=CB (GLU)
     121.218     111.600      -9.618       2.700      -3.562    B|185:CB=CA=C (THR)
     130.502     121.700      -8.802       2.500      -3.521    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.310     121.700      -8.610       2.500      -3.444    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.286     111.000      -9.286       2.700      -3.439    B|122:N=CA=C (LYS)
     120.242     111.000      -9.242       2.700      -3.423    A|239:N=CA=C (ASN)
     120.173     111.000      -9.173       2.700      -3.398    B|239:N=CA=C (ASN)
     124.294     119.300      -4.994       1.500      -3.329    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     120.604     113.400      -7.204       2.200      -3.275    B|178:CA=CB=CG (GLU)
     126.169     117.100      -9.069       2.800      -3.239    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     119.722     111.000      -8.722       2.700      -3.230    A|147:N=CA=C (LYS)
     122.669     115.300      -7.369       2.300      -3.204    B|215:CA=CB=CG (LEU)
     102.375     111.000       8.625       2.700       3.194    B|223:N=CA=C (MET)
     120.044     110.500      -9.544       3.000      -3.181    B|104:CD1=CG=CD2 (LEU)
     104.091     110.400       6.309       2.000       3.155    B|178:CB=CA=C (GLU)
     129.563     121.700      -7.863       2.500      -3.145    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     119.365     111.000      -8.365       2.700      -3.098    B|186:N=CA=C (HIS)
     104.102     112.100       7.998       2.600       3.076    A|216:N=CA=C (PRO)
     118.156     111.700      -6.456       2.100      -3.074    A|87:CB=CA=C (PRO)
     120.080     112.100      -7.980       2.600      -3.069    A|87:N=CA=C (PRO)
     113.657     120.100       6.443       2.100       3.068    B|215:CA=C=O (LEU)
     119.273     111.000      -8.273       2.700      -3.064    B|147:N=CA=C (LYS)
     125.648     117.100      -8.548       2.800      -3.053    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     118.760     113.600      -5.160       1.700      -3.035    A|186:CA=CB=CG (HIS)
     116.006     110.300      -5.706       1.900      -3.003    A|154:N=CA=CB (THR)
     127.801     123.600      -4.201       1.400      -3.001    B|184:CD=NE=CZ (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.597      90.000      87.403      20.000       4.370    B|81:CA=CB=CG=CD1 (PHE)
       8.100      90.000      81.900      20.000       4.095    B|53:CA=CB=CG=CD1 (TRP)
       9.036      90.000      80.964      20.000       4.048    A|53:CA=CB=CG=CD1 (TRP)
       9.151      90.000      80.849      20.000       4.042    A|81:CA=CB=CG=CD1 (PHE)
    -120.338    -180.000     -59.662      15.000      -3.977    A|60:N=CA=CB=CG (MET)
    -119.546     -60.000      59.546      15.000       3.970    A|220:N=CA=CB=CG (MET)
     119.315      60.000     -59.315      15.000      -3.954    B|220:CA=CB=CG=SD (MET)
    -120.996    -180.000     -59.004      15.000      -3.934    B|60:N=CA=CB=CG (MET)
     121.433     180.000      58.567      15.000       3.904    A|122:CA=CB=CG=CD (LYS)
    -117.920     -60.000      57.920      15.000       3.861    B|208:N=CA=CB=CG (LEU)
    -122.193    -180.000     -57.807      15.000      -3.854    A|230:N=CA=CB=CG (LYS)
      12.962      90.000      77.038      20.000       3.852    A|139:CA=CB=CG=CD1 (TYR)
     122.410     180.000      57.590      15.000       3.839    B|104:CA=CB=CG=CD2 (LEU)
      13.567      90.000      76.433      20.000       3.822    B|139:CA=CB=CG=CD1 (TYR)
    -123.520    -180.000     -56.480      15.000      -3.765    B|58:N=CA=CB=CG (LEU)
    -123.759    -180.000     -56.241      15.000      -3.749    B|20:N=CA=CB=CG (LEU)
    -124.014    -180.000     -55.986      15.000      -3.732    B|287:N=CA=CB=SG (CYS)
    -124.187    -180.000     -55.813      15.000      -3.721    A|287:N=CA=CB=SG (CYS)
     115.701      60.000     -55.701      15.000      -3.713    B|289:CA=CB=CG=CD2 (LEU)
     115.215      60.000     -55.215      15.000      -3.681    A|289:CA=CB=CG=CD2 (LEU)
    -126.347    -180.000     -53.653      15.000      -3.577    A|106:CA=CB=CG=CD (LYS)
    -126.883    -180.000     -53.117      15.000      -3.541    B|242:N=CA=CB=CG2 (THR)
     126.890     180.000      53.110      15.000       3.541    A|94:CA=CB=CG=CD (GLU)
    -112.961     -60.000      52.961      15.000       3.531    A|93:CA=CB=CG=CD2 (LEU)
     127.610     180.000      52.390      15.000       3.493    A|16:CG=CD=CE=NZ (LYS)
    -127.694    -180.000     -52.306      15.000      -3.487    B|9:N=CA=CB=CG (ARG)
    -127.882    -180.000     -52.118      15.000      -3.475    B|247:CA=CB=CG=CD2 (LEU)
     111.755      60.000     -51.755      15.000      -3.450    B|154:N=CA=CB=CG2 (THR)
    -128.497    -180.000     -51.503      15.000      -3.434    A|289:N=CA=CB=CG (LEU)
    -128.524    -180.000     -51.476      15.000      -3.432    B|289:N=CA=CB=CG (LEU)
    -128.581    -180.000     -51.419      15.000      -3.428    A|275:CA=CB=CG=CD (ARG)
    -128.715    -180.000     -51.285      15.000      -3.419    B|275:CA=CB=CG=CD (ARG)
    -110.838     -60.000      50.838      15.000       3.389    A|206:CB=CG=CD=CE (LYS)
       9.461      60.000      50.539      15.000       3.369    B|215:N=CA=CB=CG (LEU)
     129.467     180.000      50.533      15.000       3.369    A|111:CA=CB=CG=CD2 (LEU)
    -110.276     -60.000      50.276      15.000       3.352    B|206:CB=CG=CD=CE (LYS)
    -110.162     -60.000      50.162      15.000       3.344    B|31:N=CA=CB=CG (LEU)
     130.149     180.000      49.851      15.000       3.323    B|111:CA=CB=CG=CD2 (LEU)
     109.420      60.000     -49.420      15.000      -3.295    B|204:CA=CB=CG1=CD1 (ILE)
    -130.810    -180.000     -49.190      15.000      -3.279    B|22:CG=CD=CE=NZ (LYS)
    -131.370    -180.000     -48.630      15.000      -3.242    A|58:N=CA=CB=CG (LEU)
    -131.445    -180.000     -48.555      15.000      -3.237    B|260:N=CA=CB=CG (MET)
    -131.533    -180.000     -48.467      15.000      -3.231    A|122:N=CA=CB=CG (LYS)
    -108.367     -60.000      48.367      15.000       3.224    A|184:CB=CG=CD=NE (ARG)
     -11.748     -60.000     -48.252      15.000      -3.217    B|12:CA=CB=CG=CD2 (LEU)
    -132.119    -180.000     -47.881      15.000      -3.192    A|186:N=CA=CB=CG (HIS)
     107.635      60.000     -47.635      15.000      -3.176    B|217:CA=CB=CG=CD (GLU)
    -132.830    -180.000     -47.170      15.000      -3.145    A|12:N=CA=CB=CG (LEU)
    -132.842    -180.000     -47.158      15.000      -3.144    A|31:N=CA=CB=CG (LEU)
     133.399     180.000      46.601      15.000       3.107    B|223:CB=CG=SD=CE (MET)
     106.484      60.000     -46.484      15.000      -3.099    A|201:CG=CD=CE=NZ (LYS)
    -133.593    -180.000     -46.407      15.000      -3.094    B|184:CB=CG=CD=NE (ARG)
    -105.991     -60.000      45.991      15.000       3.066    B|181:N=CA=CB=CG (GLU)
    -105.482     -60.000      45.482      15.000       3.032    A|209:N=CA=CB=CG (GLU)
     105.217      60.000     -45.217      15.000      -3.014    B|201:CG=CD=CE=NZ (LYS)
    -150.078     -90.000      60.078      20.000       3.004    A|186:CA=CB=CG=ND1 (HIS)
    -134.953    -180.000     -45.047      15.000      -3.003    A|7:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.081       0.020       4.053    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.109    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.061       0.020       3.025    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
       2.385       3.270       0.885       0.200       4.424    A|185:C(THR)=A|186:O(HIS)
       3.059       3.870       0.811       0.200       4.055    B|215:CB(LEU)=B|216:CA(PRO)
       2.402       3.190       0.788       0.200       3.938    A|186:O(HIS)=A|187:CD(PRO)
       2.749       3.520       0.771       0.200       3.854    B|184:CG=NH1 (ARG)
       2.694       3.440       0.746       0.200       3.730    B|222:O(PHE)=B|223:CB(MET)
       2.826       3.570       0.744       0.200       3.719    B|18:CA(VAL)=B|19:CD(PRO)
       2.850       3.590       0.740       0.200       3.698    A|111:CA=CD1 (LEU)
       2.851       3.590       0.739       0.200       3.695    B|111:CA=CD1 (LEU)
       2.546       3.270       0.724       0.200       3.618    A|86:O(ASP)=A|87:C(PRO)
       3.145       3.860       0.715       0.200       3.574    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.827       3.540       0.713       0.200       3.565    B|122:CB=CE (LYS)
       2.727       3.440       0.713       0.200       3.563    A|93:O(LEU)=A|94:CB(GLU)
       3.156       3.860       0.704       0.200       3.520    A|215:CD2(LEU)=A|220:CG(MET)
       2.786       3.470       0.684       0.200       3.421    B|218:O(GLU)=B|219:CB(THR)
       2.601       3.270       0.669       0.200       3.347    A|216:C(PRO)=A|217:O(GLU)
       3.156       3.820       0.664       0.200       3.322    A|215:CD2(LEU)=A|220:SD(MET)
       3.224       3.880       0.656       0.200       3.281    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.935       3.590       0.655       0.200       3.274    A|289:CA=CD1 (LEU)
       2.897       3.550       0.653       0.200       3.264    B|86:N(ASP)=B|87:CA(PRO)
       2.943       3.590       0.647       0.200       3.236    B|289:CA=CD1 (LEU)
       2.394       3.040       0.646       0.200       3.228    A|185:O(THR)=A|186:O(HIS)
       3.240       3.880       0.640       0.200       3.198    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.822       3.460       0.638       0.200       3.188    B|185:O=CG2 (THR)
       2.954       3.590       0.636       0.200       3.182    B|12:CA=CD2 (LEU)
       2.937       3.570       0.633       0.200       3.165    A|86:CA(ASP)=A|87:CD(PRO)
       2.960       3.590       0.630       0.200       3.149    B|31:CA=CD2 (LEU)
       2.964       3.590       0.626       0.200       3.130    A|31:CA=CD1 (LEU)
       2.979       3.590       0.611       0.200       3.054    B|104:CA=CD1 (LEU)
 

  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)
             6.83                B|178:O (GLU)        
             5.77                B|207:CG1 (ILE)      
             5.24                B|207:O (ILE)        
             4.99                A|183:OG (SER)       
             4.66                A|156:N (ASP)        
             4.64                B|207:CD1 (ILE)      
             4.58                B|156:N (ASP)        
             4.27                A|7:C (THR)          
             4.24                B|178:CB (GLU)       
             4.00                A|183:CB (SER)       
             3.91                B|207:CB (ILE)       
             3.85                B|207:C (ILE)        
             3.85                A|7:O (THR)          
             3.11                A|183:CA (SER)       
 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
            97.57                A|35:CG (GLN)        
            97.57                B|35:CG (GLN)        
            94.90                B|154:CG2 (THR)      
            94.90                A|154:CG2 (THR)      
            88.40                A|104:CD1 (LEU)      
            88.40                B|104:CD1 (LEU)      
            88.18                B|177:NE2 (GLN)      
            88.18                A|177:NE2 (GLN)      
            88.11                A|35:OE1 (GLN)       
            88.11                B|35:OE1 (GLN)       
            87.38                A|234:CD (LYS)       
            87.38                B|234:CD (LYS)       
            86.78                B|177:OE1 (GLN)      
            86.78                A|177:OE1 (GLN)      
            85.99                A|104:CD2 (LEU)      
            85.99                B|104:CD2 (LEU)      
            85.10                B|154:OG1 (THR)      
            85.10                A|154:OG1 (THR)      
            84.26                B|260:CG (MET)       
            84.26                A|260:CG (MET)       
            83.52                B|26:OE2 (GLU)       
            83.52                A|26:OE2 (GLU)       
            82.72                A|22:CG (LYS)        
            82.72                B|22:CG (LYS)        
            82.08                B|260:CE (MET)       
            82.08                A|260:CE (MET)       
            79.83                B|234:CG (LYS)       
            79.83                A|234:CG (LYS)       
            76.52                B|26:OE1 (GLU)       
            76.52                A|26:OE1 (GLU)       
            72.37                B|35:NE2 (GLN)       
            72.37                A|35:NE2 (GLN)       
            70.33                B|178:OE2 (GLU)      
            69.07                A|22:CD (LYS)        
            69.07                B|22:CD (LYS)        
            63.79                B|178:CD (GLU)       
            60.13                A|7:O (THR)          
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.811
        13.2     A|186:O(HIS)        
        11.4     A|186:C(HIS)        
         9.3     A|187:CD(PRO)       
         9.1     A|217:O(GLU)        
         9.0     A|187:N(PRO)        
         8.0     A|186:CA(HIS)       
         7.8     A|86:CA(ASP)        
         7.5     A|187:CA(PRO)       
         7.5     A|185:C(THR)        
         7.5     A|215:CD2(LEU)      
         7.4     B|186:CA(HIS)       
         7.2     B|155:C(TRP)        
         7.2     B|215:CA(LEU)       
         7.1     B|215:CB(LEU)       
         6.8     B|187:CA(PRO)       
         6.7     A|86:O(ASP)         
         6.7     B|86:CA(ASP)        
         6.6     A|10:C(PRO)         
         6.4     B|222:O(PHE)        
         6.4     B|10:C(PRO)         
         6.2     A|109:CA(LEU)       
         6.2     B|186:C(HIS)        
         6.2     A|86:N(ASP)         
         6.2     A|87:C(PRO)         
         6.0     A|247:CD2(LEU)      
         6.0     A|185:O(THR)        
         6.0     A|186:N(HIS)        
         5.9     A|87:CB(PRO)        
         5.8     A|187:C(PRO)        
         5.8     A|86:OD1(ASP)       
         5.7     A|85:C(ASN)         
         5.7     A|87:CA(PRO)        
         5.7     B|187:N(PRO)        
         5.7     A|10:CA(PRO)        
         5.6     A|89:CG(GLU)        
         5.5     A|94:CB(GLU)        
         5.4     A|93:O(LEU)         
         5.4     B|215:C(LEU)        
         5.4     A|11:C(PRO)         
         5.3     B|184:CG(ARG)       
         5.2     B|89:CA(GLU)        
         5.2     B|10:CA(PRO)        
         5.1     B|216:CA(PRO)       
         5.0     B|86:C(ASP)         
         5.0     B|86:N(ASP)         
         5.0     B|12:CA(LEU)        
         5.0     A|11:CA(PRO)        
         5.0     B|87:CA(PRO)        
         4.9     B|109:CA(LEU)       
         4.9     A|90:CG(PRO)        
         4.9     B|122:CB(LYS)       
         4.9     A|86:C(ASP)         
         4.8     B|156:N(ASP)        
         4.8     B|222:C(PHE)        
         4.8     A|89:CB(GLU)        
         4.7     B|223:CB(MET)       
         4.7     A|9:CA(ARG)         
         4.7     B|156:CA(ASP)       
         4.6     A|93:C(LEU)         
         4.5     A|207:CG2(ILE)      
         4.5     A|90:CA(PRO)        
         4.5     B|104:CD1(LEU)      
         4.5     B|9:CA(ARG)         
         4.4     B|90:C(PRO)         
         4.4     B|90:CA(PRO)        
         4.4     B|85:CA(ASN)        
         4.4     A|219:N(THR)        
         4.4     A|216:C(PRO)        
         4.4     A|58:CD1(LEU)       
         4.3     A|90:O(PRO)         
         4.3     B|18:CA(VAL)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     B|155:CA(TRP)       
         4.3     B|90:CD(PRO)        
         4.2     B|101:CA(PRO)       
         4.2     B|218:N(GLU)        
         4.1     B|104:CA(LEU)       
         4.1     A|90:C(PRO)         
         4.1     B|9:O(ARG)          
         4.1     B|111:CA(LEU)       
         4.1     B|243:CG1(VAL)      
         4.1     B|185:O(THR)        
         4.0     B|187:CD(PRO)       
         4.0     A|11:N(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     B|84:C(VAL)         
         4.0     A|216:CD(PRO)       
         4.0     A|247:CA(LEU)       
         4.0     B|19:CD(PRO)        
         4.0     B|218:O(GLU)        
         4.0     B|178:CB(GLU)       
         4.0     B|186:O(HIS)        
         4.0     A|84:C(VAL)         
         4.0     A|101:CA(PRO)       
         4.0     B|219:CB(THR)       
         3.9     B|114:CA(LEU)       
         3.9     B|11:C(PRO)         
         3.9     A|220:SD(MET)       
         3.8     B|46:O(TYR)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
