 
 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      2690.39       0.570
     ANGL bond angles (degs)        6406       2.000        1.27       0.796      8118.68       1.267
     TORS split-harmonic tors       1049       0.000       23.20       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3180.21       3.032
     TRIG.onal planes (angs)         110       2.000      0.0090       0.451        44.65       0.406
     PLAN general plane (angs)       666       5.000      0.0168       0.838      2338.19       3.511
     BCORrelations (angs*2)         4718      20.000       1.615       0.276      7164.87       1.519
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5120       4.000                             32380.05
     CHIRAL (gelly semiharmon)       584       5.000                                13.66
     SIM similarity restraint for NCS and/or TARGET                               5949.46
     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                           3.12 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
       1.652       1.506      -0.146       0.039      -3.753    A|187:CB=CG (PRO)
       1.655       1.495      -0.160       0.050      -3.202    B|90:CB=CG (PRO)
       1.587       1.524      -0.063       0.020      -3.148    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.342     121.700     -13.642       2.500      -5.457    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.902     111.000      14.098       2.700       5.221    A|186:N=CA=C (HIS)
      97.767     111.000      13.233       2.700       4.901    B|222:N=CA=C (PHE)
      97.969     111.000      13.031       2.700       4.826    A|86:N=CA=C (ASP)
     130.569     117.100     -13.469       2.800      -4.810    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     138.516     127.000     -11.516       2.400      -4.798    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.116     111.000      12.884       2.700       4.772    B|218:N=CA=C (GLU)
     133.389     121.700     -11.689       2.500      -4.676    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     133.180     121.700     -11.480       2.500      -4.592    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     111.413     120.600       9.187       2.200       4.176    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     122.630     112.100     -10.530       2.600      -4.050    A|87:N=CA=C (PRO)
     128.298     117.100     -11.198       2.800      -3.999    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     113.726     121.100       7.374       1.900       3.881    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.114     119.300      -5.814       1.500      -3.876    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     131.185     121.700      -9.485       2.500      -3.794    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.036     121.700      -9.336       2.500      -3.735    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.029     121.700      -9.329       2.500      -3.732    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.079     111.000       9.921       2.700       3.674    B|155:N=CA=C (TRP)
     120.778     111.000      -9.778       2.700      -3.621    B|86:N=CA=C (ASP)
     130.680     121.700      -8.980       2.500      -3.592    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.473     111.000       9.527       2.700       3.529    A|93:N=CA=C (LEU)
     117.451     110.400      -7.051       2.000      -3.526    B|89:CB=CA=C (GLU)
     130.461     121.700      -8.761       2.500      -3.505    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.131     111.000      -9.131       2.700      -3.382    B|122:N=CA=C (LYS)
     120.837     113.400      -7.437       2.200      -3.380    B|178:CA=CB=CG (GLU)
     120.125     111.000      -9.125       2.700      -3.379    B|239:N=CA=C (ASN)
     120.095     111.000      -9.095       2.700      -3.368    A|239:N=CA=C (ASN)
     120.031     111.000      -9.031       2.700      -3.345    A|147:N=CA=C (LYS)
     120.506     110.500     -10.006       3.000      -3.335    B|104:CD1=CG=CD2 (LEU)
     113.177     120.100       6.923       2.100       3.297    B|215:CA=C=O (LEU)
     119.168     113.600      -5.568       1.700      -3.275    A|186:CA=CB=CG (HIS)
     119.806     111.000      -8.806       2.700      -3.262    B|186:N=CA=C (HIS)
     126.203     117.100      -9.103       2.800      -3.251    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.287     111.600      -8.687       2.700      -3.217    B|185:CB=CA=C (THR)
     116.319     110.600      -5.719       1.800      -3.177    A|9:N=CA=CB (ARG)
     116.333     110.300      -6.033       1.900      -3.175    A|154:N=CA=CB (THR)
     119.507     111.000      -8.507       2.700      -3.151    B|147:N=CA=C (LYS)
     104.182     110.400       6.218       2.000       3.109    B|178:CB=CA=C (GLU)
     104.068     112.100       8.032       2.600       3.089    A|216:N=CA=C (PRO)
     129.417     121.700      -7.717       2.500      -3.087    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.056     110.200      -5.856       1.900      -3.082    B|215:CB=CA=C (LEU)
     102.724     111.000       8.276       2.700       3.065    B|223:N=CA=C (MET)
     116.034     110.600      -5.434       1.800      -3.019    B|89:N=CA=CB (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.628      90.000      87.372      20.000       4.369    B|81:CA=CB=CG=CD1 (PHE)
       8.420      90.000      81.580      20.000       4.079    B|53:CA=CB=CG=CD1 (TRP)
       8.895      90.000      81.105      20.000       4.055    A|81:CA=CB=CG=CD1 (PHE)
       9.101      90.000      80.899      20.000       4.045    A|53:CA=CB=CG=CD1 (TRP)
    -119.517     -60.000      59.517      15.000       3.968    B|208:N=CA=CB=CG (LEU)
    -120.727    -180.000     -59.273      15.000      -3.952    A|230:N=CA=CB=CG (LYS)
     119.228      60.000     -59.228      15.000      -3.949    B|220:CA=CB=CG=SD (MET)
    -120.973    -180.000     -59.027      15.000      -3.935    A|60:N=CA=CB=CG (MET)
    -118.978     -60.000      58.978      15.000       3.932    A|220:N=CA=CB=CG (MET)
    -121.410    -180.000     -58.590      15.000      -3.906    B|60:N=CA=CB=CG (MET)
      12.656      90.000      77.344      20.000       3.867    A|139:CA=CB=CG=CD1 (TYR)
      13.250      90.000      76.750      20.000       3.838    B|139:CA=CB=CG=CD1 (TYR)
     122.953     180.000      57.047      15.000       3.803    B|104:CA=CB=CG=CD2 (LEU)
     123.143     180.000      56.857      15.000       3.790    A|122:CA=CB=CG=CD (LYS)
    -123.585    -180.000     -56.415      15.000      -3.761    B|287:N=CA=CB=SG (CYS)
    -124.269    -180.000     -55.731      15.000      -3.715    A|287:N=CA=CB=SG (CYS)
     114.743      60.000     -54.743      15.000      -3.650    B|289:CA=CB=CG=CD2 (LEU)
     114.570      60.000     -54.570      15.000      -3.638    A|289:CA=CB=CG=CD2 (LEU)
    -125.439    -180.000     -54.561      15.000      -3.637    A|106:CA=CB=CG=CD (LYS)
      -5.470     -60.000     -54.530      15.000      -3.635    B|12:CA=CB=CG=CD2 (LEU)
    -126.066    -180.000     -53.934      15.000      -3.596    B|20:N=CA=CB=CG (LEU)
    -126.418    -180.000     -53.582      15.000      -3.572    B|9:N=CA=CB=CG (ARG)
    -126.683    -180.000     -53.317      15.000      -3.554    B|58:N=CA=CB=CG (LEU)
    -127.056    -180.000     -52.944      15.000      -3.530    B|242:N=CA=CB=CG2 (THR)
    -112.481     -60.000      52.481      15.000       3.499    A|93:CA=CB=CG=CD2 (LEU)
    -127.555    -180.000     -52.445      15.000      -3.496    B|22:CG=CD=CE=NZ (LYS)
    -127.605    -180.000     -52.395      15.000      -3.493    A|289:N=CA=CB=CG (LEU)
    -112.310     -60.000      52.310      15.000       3.487    A|206:CB=CG=CD=CE (LYS)
     127.801     180.000      52.199      15.000       3.480    A|94:CA=CB=CG=CD (GLU)
    -127.931    -180.000     -52.069      15.000      -3.471    B|289:N=CA=CB=CG (LEU)
     112.044      60.000     -52.044      15.000      -3.470    B|154:N=CA=CB=CG2 (THR)
     128.164     180.000      51.836      15.000       3.456    A|16:CG=CD=CE=NZ (LYS)
    -111.577     -60.000      51.577      15.000       3.438    B|206:CB=CG=CD=CE (LYS)
     111.412      60.000     -51.412      15.000      -3.427    B|217:CA=CB=CG=CD (GLU)
    -129.360    -180.000     -50.640      15.000      -3.376    B|275:CA=CB=CG=CD (ARG)
     129.434     180.000      50.566      15.000       3.371    A|111:CA=CB=CG=CD2 (LEU)
    -129.497    -180.000     -50.503      15.000      -3.367    A|275:CA=CB=CG=CD (ARG)
     130.063     180.000      49.937      15.000       3.329    B|111:CA=CB=CG=CD2 (LEU)
    -130.262    -180.000     -49.738      15.000      -3.316    B|247:CA=CB=CG=CD2 (LEU)
    -109.199     -60.000      49.199      15.000       3.280    B|31:N=CA=CB=CG (LEU)
    -130.840    -180.000     -49.160      15.000      -3.277    B|184:CB=CG=CD=NE (ARG)
      10.859      60.000      49.141      15.000       3.276    B|215:N=CA=CB=CG (LEU)
    -109.067     -60.000      49.067      15.000       3.271    A|184:CB=CG=CD=NE (ARG)
    -131.768    -180.000     -48.232      15.000      -3.215    B|260:N=CA=CB=CG (MET)
    -131.876    -180.000     -48.124      15.000      -3.208    A|186:N=CA=CB=CG (HIS)
    -132.192    -180.000     -47.808      15.000      -3.187    A|12:N=CA=CB=CG (LEU)
    -107.429     -60.000      47.429      15.000       3.162    B|181:N=CA=CB=CG (GLU)
    -132.818    -180.000     -47.182      15.000      -3.145    A|122:N=CA=CB=CG (LYS)
    -133.521    -180.000     -46.479      15.000      -3.099    A|58:N=CA=CB=CG (LEU)
    -133.562    -180.000     -46.438      15.000      -3.096    A|31:N=CA=CB=CG (LEU)
    -134.033    -180.000     -45.967      15.000      -3.064    A|184:N=CA=CB=CG (ARG)
     134.292     180.000      45.708      15.000       3.047    B|223:CB=CG=SD=CE (MET)
    -150.636     -90.000      60.636      20.000       3.032    A|186:CA=CB=CG=ND1 (HIS)
     105.456      60.000     -45.456      15.000      -3.030    A|201:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.091       0.020       4.527    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.065       0.020       3.231    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
       2.354       3.270       0.916       0.200       4.579    A|185:C(THR)=A|186:O(HIS)
       2.385       3.190       0.805       0.200       4.023    A|186:O(HIS)=A|187:CD(PRO)
       2.741       3.520       0.779       0.200       3.897    B|184:CG=NH1 (ARG)
       3.091       3.870       0.779       0.200       3.896    B|215:CB(LEU)=B|216:CA(PRO)
       3.081       3.860       0.779       0.200       3.894    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.671       3.440       0.769       0.200       3.843    B|222:O(PHE)=B|223:CB(MET)
       2.849       3.590       0.741       0.200       3.703    A|111:CA=CD1 (LEU)
       2.831       3.570       0.739       0.200       3.694    B|18:CA(VAL)=B|19:CD(PRO)
       2.853       3.590       0.737       0.200       3.686    B|111:CA=CD1 (LEU)
       3.131       3.860       0.729       0.200       3.646    A|215:CD2(LEU)=A|220:CG(MET)
       2.825       3.540       0.715       0.200       3.573    B|122:CB=CE (LYS)
       2.728       3.440       0.712       0.200       3.561    A|93:O(LEU)=A|94:CB(GLU)
       3.183       3.880       0.697       0.200       3.485    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.765       3.460       0.695       0.200       3.477    B|185:O=CG2 (THR)
       2.588       3.270       0.682       0.200       3.408    A|216:C(PRO)=A|217:O(GLU)
       3.139       3.820       0.681       0.200       3.403    A|215:CD2(LEU)=A|220:SD(MET)
       2.795       3.470       0.675       0.200       3.373    B|218:O(GLU)=B|219:CB(THR)
       2.600       3.270       0.670       0.200       3.348    A|86:O(ASP)=A|87:C(PRO)
       2.888       3.550       0.662       0.200       3.311    B|86:N(ASP)=B|87:CA(PRO)
       2.936       3.590       0.654       0.200       3.268    A|289:CA=CD1 (LEU)
       2.946       3.590       0.644       0.200       3.218    B|289:CA=CD1 (LEU)
       2.947       3.590       0.643       0.200       3.215    B|31:CA=CD2 (LEU)
       2.957       3.590       0.633       0.200       3.167    B|12:CA=CD2 (LEU)
       2.941       3.570       0.629       0.200       3.144    A|86:CA(ASP)=A|87:CD(PRO)
       2.413       3.040       0.627       0.200       3.137    A|185:O(THR)=A|186:O(HIS)
       2.967       3.590       0.623       0.200       3.117    A|31:CA=CD1 (LEU)
       3.260       3.880       0.620       0.200       3.101    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.976       3.590       0.614       0.200       3.071    B|104:CA=CD1 (LEU)
       3.236       3.840       0.604       0.200       3.019    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             6.81                B|178:O (GLU)        
             5.64                B|207:CG1 (ILE)      
             5.24                A|183:OG (SER)       
             4.95                B|207:O (ILE)        
             4.60                A|156:N (ASP)        
             4.53                B|156:N (ASP)        
             4.43                B|207:CD1 (ILE)      
             4.21                B|178:CB (GLU)       
             4.17                A|7:C (THR)          
             3.93                A|183:CB (SER)       
             3.89                A|7:O (THR)          
             3.77                B|207:CB (ILE)       
             3.51                B|207:C (ILE)        
             3.18                B|178:C (GLU)        
             3.10                B|92:CA (GLY)        
 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
            97.36                A|35:CG (GLN)        
            97.36                B|35:CG (GLN)        
            94.87                B|154:CG2 (THR)      
            94.87                A|154:CG2 (THR)      
            89.41                B|35:OE1 (GLN)       
            89.41                A|35:OE1 (GLN)       
            88.59                B|104:CD1 (LEU)      
            88.59                A|104:CD1 (LEU)      
            88.06                B|177:NE2 (GLN)      
            88.06                A|177:NE2 (GLN)      
            87.58                B|234:CD (LYS)       
            87.58                A|234:CD (LYS)       
            86.51                B|177:OE1 (GLN)      
            86.51                A|177:OE1 (GLN)      
            86.11                B|104:CD2 (LEU)      
            86.11                A|104:CD2 (LEU)      
            84.85                A|154:OG1 (THR)      
            84.85                B|154:OG1 (THR)      
            84.51                B|260:CG (MET)       
            84.51                A|260:CG (MET)       
            83.58                B|26:OE2 (GLU)       
            83.58                A|26:OE2 (GLU)       
            82.81                B|22:CG (LYS)        
            82.81                A|22:CG (LYS)        
            81.41                B|260:CE (MET)       
            81.41                A|260:CE (MET)       
            80.49                B|234:CG (LYS)       
            80.49                A|234:CG (LYS)       
            76.53                B|26:OE1 (GLU)       
            76.53                A|26:OE1 (GLU)       
            72.35                A|35:NE2 (GLN)       
            72.35                B|35:NE2 (GLN)       
            70.49                B|178:OE2 (GLU)      
            70.30                B|22:CD (LYS)        
            70.30                A|22:CD (LYS)        
            64.13                B|178:CD (GLU)       
            60.22                B|23:CE1 (TYR)       
            60.22                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.784
        14.1     A|186:O(HIS)        
        12.8     A|186:C(HIS)        
        10.3     A|187:CD(PRO)       
        10.2     A|217:O(GLU)        
         9.6     A|187:N(PRO)        
         8.9     A|186:CA(HIS)       
         8.3     A|86:CA(ASP)        
         8.0     A|185:C(THR)        
         8.0     A|187:CA(PRO)       
         7.9     A|215:CD2(LEU)      
         7.6     B|186:CA(HIS)       
         7.4     B|215:CA(LEU)       
         7.3     B|155:C(TRP)        
         7.0     B|187:CA(PRO)       
         6.9     A|86:N(ASP)         
         6.9     B|215:CB(LEU)       
         6.8     B|222:O(PHE)        
         6.7     A|10:C(PRO)         
         6.7     B|186:C(HIS)        
         6.6     A|186:N(HIS)        
         6.6     A|247:CD2(LEU)      
         6.5     B|86:CA(ASP)        
         6.3     B|10:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.3     A|86:O(ASP)         
         6.1     A|87:CA(PRO)        
         6.1     A|85:C(ASN)         
         6.1     A|185:O(THR)        
         6.0     A|10:CA(PRO)        
         6.0     B|187:N(PRO)        
         5.9     A|87:CB(PRO)        
         5.9     A|87:C(PRO)         
         5.8     A|89:CG(GLU)        
         5.7     A|86:OD1(ASP)       
         5.7     B|215:C(LEU)        
         5.7     A|187:C(PRO)        
         5.6     A|90:CG(PRO)        
         5.5     A|93:O(LEU)         
         5.5     A|94:CB(GLU)        
         5.5     B|184:CG(ARG)       
         5.4     B|10:CA(PRO)        
         5.3     A|11:C(PRO)         
         5.2     A|11:CA(PRO)        
         5.1     B|86:N(ASP)         
         5.1     B|87:CA(PRO)        
         5.0     B|12:CA(LEU)        
         5.0     B|90:CD(PRO)        
         5.0     B|86:C(ASP)         
         4.9     B|109:CA(LEU)       
         4.9     A|9:CA(ARG)         
         4.9     B|223:CB(MET)       
         4.9     B|122:CB(LYS)       
         4.9     B|185:O(THR)        
         4.8     A|90:CA(PRO)        
         4.8     B|156:N(ASP)        
         4.8     B|222:C(PHE)        
         4.8     A|86:C(ASP)         
         4.7     A|90:C(PRO)         
         4.7     B|216:CA(PRO)       
         4.6     B|89:CA(GLU)        
         4.6     B|9:CA(ARG)         
         4.6     A|93:C(LEU)         
         4.6     B|156:CA(ASP)       
         4.6     B|104:CD1(LEU)      
         4.5     A|90:O(PRO)         
         4.5     A|219:N(THR)        
         4.5     A|216:C(PRO)        
         4.4     B|243:CG1(VAL)      
         4.4     B|90:C(PRO)         
         4.4     B|218:N(GLU)        
         4.4     B|155:CA(TRP)       
         4.4     B|85:CA(ASN)        
         4.4     B|186:O(HIS)        
         4.3     A|216:O(PRO)        
         4.3     A|207:CG2(ILE)      
         4.3     B|18:CA(VAL)        
         4.3     A|58:CD2(LEU)       
         4.3     B|90:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     B|187:CD(PRO)       
         4.2     A|91:O(SER)         
         4.2     A|91:C(SER)         
         4.2     B|9:O(ARG)          
         4.2     B|186:N(HIS)        
         4.2     B|218:O(GLU)        
         4.2     B|101:CA(PRO)       
         4.1     B|11:CA(PRO)        
         4.1     A|247:CA(LEU)       
         4.1     A|216:CD(PRO)       
         4.1     A|218:C(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|19:CD(PRO)        
         4.1     B|104:CA(LEU)       
         4.0     A|111:CA(LEU)       
         4.0     A|220:SD(MET)       
         4.0     A|84:C(VAL)         
         4.0     A|215:CA(LEU)       
         4.0     B|20:CA(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
