 
 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       0.523      2577.89       0.546
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7529.24       1.175
     TORS split-harmonic tors       1049       0.000       23.08       1.475         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.08                  3130.27       2.984
     TRIG.onal planes (angs)         110       2.000      0.0079       0.393        33.98       0.309
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2018.03       3.030
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6772.25       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5097       4.000                             30720.70
     CHIRAL (gelly semiharmon)       584       5.000                                 7.72
     SIM similarity restraint for NCS and/or TARGET                               9384.60
     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                           2.92 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   135.13 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.227  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.627       1.506      -0.121       0.039      -3.105    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.131     121.700     -13.431       2.500      -5.373    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.337     111.000      11.663       2.700       4.319    A|86:N=CA=C (ASP)
      99.910     111.000      11.090       2.700       4.107    B|222:N=CA=C (PHE)
     131.828     121.700     -10.128       2.500      -4.051    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.465     111.000      10.535       2.700       3.902    B|218:N=CA=C (GLU)
     121.749     110.500     -11.249       3.000      -3.750    B|104:CD1=CG=CD2 (LEU)
     130.939     121.700      -9.239       2.500      -3.696    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.794     121.700      -9.094       2.500      -3.638    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.779     121.700      -9.079       2.500      -3.632    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.616     121.700      -8.916       2.500      -3.567    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.309     111.000      -9.309       2.700      -3.448    B|86:N=CA=C (ASP)
     120.899     111.600      -9.299       2.700      -3.444    B|185:CB=CA=C (THR)
     101.728     111.000       9.272       2.700       3.434    B|155:N=CA=C (TRP)
     120.225     111.000      -9.225       2.700      -3.417    A|239:N=CA=C (ASN)
     130.180     121.700      -8.480       2.500      -3.392    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     135.132     127.000      -8.132       2.400      -3.388    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     123.044     115.300      -7.744       2.300      -3.367    B|215:CA=CB=CG (LEU)
     120.052     111.000      -9.052       2.700      -3.353    B|239:N=CA=C (ASN)
     119.293     113.600      -5.693       1.700      -3.349    A|186:CA=CB=CG (HIS)
     120.696     112.100      -8.596       2.600      -3.306    A|87:N=CA=C (PRO)
     126.307     117.100      -9.207       2.800      -3.288    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.859     111.000      -8.859       2.700      -3.281    A|147:N=CA=C (LYS)
     116.526     110.300      -6.226       1.900      -3.277    A|154:N=CA=CB (THR)
     119.806     111.000      -8.806       2.700      -3.262    B|122:N=CA=C (LYS)
     129.833     121.700      -8.133       2.500      -3.253    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.294     111.000       8.706       2.700       3.225    A|93:N=CA=C (LEU)
     118.466     111.700      -6.766       2.100      -3.222    A|87:CB=CA=C (PRO)
     119.622     111.000      -8.622       2.700      -3.193    B|292:N=CA=C (ARG)
     119.428     111.000      -8.428       2.700      -3.121    A|292:N=CA=C (ARG)
     116.177     110.600      -5.577       1.800      -3.098    B|156:N=CA=CB (ASP)
     120.082     113.400      -6.682       2.200      -3.037    B|178:CA=CB=CG (GLU)
     116.053     110.600      -5.453       1.800      -3.029    B|89:N=CA=CB (GLU)
     102.871     111.000       8.129       2.700       3.011    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.382      90.000      86.618      20.000       4.331    B|81:CA=CB=CG=CD1 (PHE)
       8.844      90.000      81.156      20.000       4.058    B|53:CA=CB=CG=CD1 (TRP)
       9.150      90.000      80.850      20.000       4.043    A|81:CA=CB=CG=CD1 (PHE)
       9.664      90.000      80.336      20.000       4.017    A|53:CA=CB=CG=CD1 (TRP)
    -119.809     -60.000      59.809      15.000       3.987    B|60:N=CA=CB=CG (MET)
    -119.501     -60.000      59.501      15.000       3.967    A|60:N=CA=CB=CG (MET)
    -119.331     -60.000      59.331      15.000       3.955    B|58:CA=CB=CG=CD2 (LEU)
     119.214      60.000     -59.214      15.000      -3.948    A|201:CG=CD=CE=NZ (LYS)
    -120.996    -180.000     -59.004      15.000      -3.934    A|122:N=CA=CB=CG (LYS)
     121.566     180.000      58.434      15.000       3.896    B|223:CB=CG=SD=CE (MET)
     118.201      60.000     -58.201      15.000      -3.880    B|201:CG=CD=CE=NZ (LYS)
      12.525      90.000      77.475      20.000       3.874    A|139:CA=CB=CG=CD1 (TYR)
      13.175      90.000      76.825      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
    -122.501    -180.000     -57.499      15.000      -3.833    B|31:N=CA=CB=CG (LEU)
     122.938     180.000      57.062      15.000       3.804    A|289:CA=CB=CG=CD2 (LEU)
     122.948     180.000      57.052      15.000       3.803    B|289:CA=CB=CG=CD2 (LEU)
    -116.607     -60.000      56.607      15.000       3.774    B|208:N=CA=CB=CG (LEU)
    -123.865    -180.000     -56.135      15.000      -3.742    B|242:N=CA=CB=CG2 (THR)
    -124.544    -180.000     -55.456      15.000      -3.697    A|31:N=CA=CB=CG (LEU)
     124.894     180.000      55.106      15.000       3.674    B|220:CA=CB=CG=SD (MET)
    -125.177    -180.000     -54.823      15.000      -3.655    B|20:N=CA=CB=CG (LEU)
    -125.262    -180.000     -54.738      15.000      -3.649    B|94:N=CA=CB=CG (GLU)
       5.310      60.000      54.690      15.000       3.646    B|215:N=CA=CB=CG (LEU)
    -125.312    -180.000     -54.688      15.000      -3.646    B|287:N=CA=CB=SG (CYS)
    -126.062    -180.000     -53.938      15.000      -3.596    A|287:N=CA=CB=SG (CYS)
    -126.094    -180.000     -53.906      15.000      -3.594    A|93:CA=CB=CG=CD2 (LEU)
    -126.526    -180.000     -53.474      15.000      -3.565    A|275:CA=CB=CG=CD (ARG)
    -126.538    -180.000     -53.462      15.000      -3.564    B|275:CA=CB=CG=CD (ARG)
     112.725      60.000     -52.725      15.000      -3.515    A|22:CB=CG=CD=CE (LYS)
     112.685      60.000     -52.685      15.000      -3.512    A|94:CA=CB=CG=CD (GLU)
    -112.676     -60.000      52.676      15.000       3.512    A|220:N=CA=CB=CG (MET)
    -112.049     -60.000      52.049      15.000       3.470    A|206:CB=CG=CD=CE (LYS)
    -112.027     -60.000      52.027      15.000       3.468    A|58:N=CA=CB=CG (LEU)
     128.015     180.000      51.985      15.000       3.466    A|111:CA=CB=CG=CD2 (LEU)
     128.229     180.000      51.771      15.000       3.451    B|111:CA=CB=CG=CD2 (LEU)
    -111.474     -60.000      51.474      15.000       3.432    B|206:CB=CG=CD=CE (LYS)
     128.741     180.000      51.259      15.000       3.417    A|16:CG=CD=CE=NZ (LYS)
     128.927     180.000      51.073      15.000       3.405    A|58:CA=CB=CG=CD2 (LEU)
     129.093     180.000      50.907      15.000       3.394    B|104:CA=CB=CG=CD2 (LEU)
    -110.620     -60.000      50.620      15.000       3.375    B|58:N=CA=CB=CG (LEU)
     108.845      60.000     -48.845      15.000      -3.256    A|122:CA=CB=CG=CD (LYS)
    -131.271    -180.000     -48.729      15.000      -3.249    B|9:N=CA=CB=CG (ARG)
    -131.653    -180.000     -48.347      15.000      -3.223    A|12:N=CA=CB=CG (LEU)
    -131.951    -180.000     -48.049      15.000      -3.203    B|260:N=CA=CB=CG (MET)
    -132.037    -180.000     -47.963      15.000      -3.198    A|186:N=CA=CB=CG (HIS)
     -12.469     -60.000     -47.531      15.000      -3.169    B|72:N=CA=CB=CG (ARG)
      12.835      60.000      47.165      15.000       3.144    A|247:N=CA=CB=CG (LEU)
    -106.828     -60.000      46.828      15.000       3.122    A|122:CB=CG=CD=CE (LYS)
    -106.785     -60.000      46.785      15.000       3.119    A|209:N=CA=CB=CG (GLU)
    -106.292     -60.000      46.292      15.000       3.086    B|209:N=CA=CB=CG (GLU)
    -133.807    -180.000     -46.193      15.000      -3.080    A|289:N=CA=CB=CG (LEU)
    -133.848    -180.000     -46.152      15.000      -3.077    B|289:N=CA=CB=CG (LEU)
    -133.944    -180.000     -46.056      15.000      -3.070    A|106:CA=CB=CG=CD (LYS)
    -134.188    -180.000     -45.812      15.000      -3.054    A|182:CA=CB=CG=CD2 (LEU)
    -134.328    -180.000     -45.672      15.000      -3.045    A|292:N=CA=CB=CG (ARG)
    -134.537    -180.000     -45.463      15.000      -3.031    B|292:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.067       0.020       3.340    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.201    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
       3.118       3.870       0.752       0.200       3.760    B|215:CB(LEU)=B|216:CA(PRO)
       2.738       3.460       0.722       0.200       3.610    B|24:O(PHE)=B|28:CD2(LEU)
       2.881       3.590       0.709       0.200       3.544    A|111:CA=CD1 (LEU)
       2.884       3.590       0.706       0.200       3.528    B|111:CA=CD1 (LEU)
       2.779       3.460       0.681       0.200       3.407    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.910       3.590       0.680       0.200       3.402    B|31:CA=CD2 (LEU)
       2.910       3.590       0.680       0.200       3.402    A|58:CA=CD1 (LEU)
       2.771       3.440       0.669       0.200       3.343    A|93:O(LEU)=A|94:CB(GLU)
       2.607       3.270       0.663       0.200       3.315    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.285    A|289:CA=CD1 (LEU)
       2.783       3.440       0.657       0.200       3.285    A|217:O(GLU)=A|218:CB(GLU)
       2.937       3.590       0.653       0.200       3.264    B|289:CA=CD1 (LEU)
       2.550       3.190       0.640       0.200       3.198    A|186:O(HIS)=A|187:CD(PRO)
       2.844       3.470       0.626       0.200       3.130    B|218:O(GLU)=B|219:CB(THR)
       2.817       3.440       0.623       0.200       3.116    B|222:O(PHE)=B|223:CB(MET)
       2.972       3.590       0.618       0.200       3.090    B|104:CA=CD1 (LEU)
       2.953       3.570       0.617       0.200       3.086    A|86:CA(ASP)=A|87:CD(PRO)
       2.926       3.540       0.614       0.200       3.070    B|122:CB=CE (LYS)
       2.659       3.270       0.611       0.200       3.056    A|185:C(THR)=A|186:O(HIS)
       2.839       3.440       0.601       0.200       3.003    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  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)
             5.22                A|7:O (THR)          
             4.82                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             4.71                A|21:O (ILE)         
             4.63                A|7:C (THR)          
             3.62                A|21:CG2 (ILE)       
             3.57                A|21:CA (ILE)        
             3.37                A|21:CG1 (ILE)       
             3.10                A|21:C (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)        
            95.61                A|35:CG (GLN)        
            95.61                B|35:CG (GLN)        
            93.59                A|154:CG2 (THR)      
            93.59                B|154:CG2 (THR)      
            91.40                B|31:CD2 (LEU)       
            91.40                A|31:CD2 (LEU)       
            89.53                A|260:CG (MET)       
            89.53                B|260:CG (MET)       
            89.04                A|154:OG1 (THR)      
            89.04                B|154:OG1 (THR)      
            89.03                B|104:CD1 (LEU)      
            89.03                A|104:CD1 (LEU)      
            88.03                A|177:OE1 (GLN)      
            88.03                B|177:OE1 (GLN)      
            86.95                A|28:CD1 (LEU)       
            86.95                B|28:CD1 (LEU)       
            86.85                B|22:CG (LYS)        
            86.85                A|22:CG (LYS)        
            86.24                B|260:CE (MET)       
            86.24                A|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            84.47                A|230:CE (LYS)       
            84.47                B|230:CE (LYS)       
            84.42                A|104:CD2 (LEU)      
            84.42                B|104:CD2 (LEU)      
            84.06                A|26:OE2 (GLU)       
            84.06                B|26:OE2 (GLU)       
            83.21                B|28:CD2 (LEU)       
            83.21                A|28:CD2 (LEU)       
            82.05                A|116:NE2 (GLN)      
            82.05                B|116:NE2 (GLN)      
            81.86                A|230:CD (LYS)       
            81.86                B|230:CD (LYS)       
            81.28                B|31:CD1 (LEU)       
            81.28                A|31:CD1 (LEU)       
            80.21                A|26:OE1 (GLU)       
            80.21                B|26:OE1 (GLU)       
            78.19                B|35:OE1 (GLN)       
            78.19                A|35:OE1 (GLN)       
            77.83                A|234:CG (LYS)       
            77.83                B|234:CG (LYS)       
            77.75                B|116:OE1 (GLN)      
            77.75                A|116:OE1 (GLN)      
            77.50                A|9:CG (ARG)         
            77.50                B|9:CG (ARG)         
            76.44                A|9:CD (ARG)         
            76.44                B|9:CD (ARG)         
            76.32                A|120:OD2 (ASP)      
            76.32                B|120:OD2 (ASP)      
            73.74                A|230:NZ (LYS)       
            73.74                B|230:NZ (LYS)       
            73.64                B|35:NE2 (GLN)       
            73.64                A|35:NE2 (GLN)       
            72.60                B|120:OD1 (ASP)      
            72.60                A|120:OD1 (ASP)      
            68.62                A|234:CD (LYS)       
            68.62                B|234:CD (LYS)       
            68.47                B|234:CE (LYS)       
            68.47                A|234:CE (LYS)       
            68.25                B|23:CE1 (TYR)       
            68.25                A|23:CE1 (TYR)       
            66.59                A|230:CG (LYS)       
            66.59                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.380
         7.8     A|86:CA(ASP)        
         7.8     A|186:O(HIS)        
         7.7     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.5     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.4     A|186:CA(HIS)       
         6.3     B|215:CB(LEU)       
         6.2     A|187:CA(PRO)       
         6.1     A|86:O(ASP)         
         6.0     A|186:C(HIS)        
         6.0     A|87:C(PRO)         
         6.0     A|86:N(ASP)         
         5.9     A|10:CA(PRO)        
         5.9     A|187:CD(PRO)       
         5.8     B|215:CA(LEU)       
         5.6     B|187:CA(PRO)       
         5.5     A|85:C(ASN)         
         5.5     A|187:N(PRO)        
         5.4     B|10:CA(PRO)        
         5.3     B|186:CA(HIS)       
         5.3     B|222:O(PHE)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         5.0     A|187:C(PRO)        
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     A|90:CD(PRO)        
         4.8     B|156:CA(ASP)       
         4.8     A|87:CA(PRO)        
         4.7     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.5     B|46:CA(TYR)        
         4.5     B|104:CD1(LEU)      
         4.5     A|46:CA(TYR)        
         4.4     B|11:CA(PRO)        
         4.4     B|11:C(PRO)         
         4.4     B|86:N(ASP)         
         4.4     B|104:CA(LEU)       
         4.4     A|89:CB(GLU)        
         4.4     B|12:CA(LEU)        
         4.3     A|9:CA(ARG)         
         4.3     A|152:O(PRO)        
         4.3     A|217:O(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     B|28:CD2(LEU)       
         4.2     A|86:C(ASP)         
         4.2     A|89:CA(GLU)        
         4.2     B|152:O(PRO)        
         4.2     A|215:CD2(LEU)      
         4.2     B|20:CA(LEU)        
         4.2     B|122:N(LYS)        
         4.2     B|24:O(PHE)         
         4.1     A|84:CA(VAL)        
         4.1     B|85:CA(ASN)        
         4.1     B|114:CA(LEU)       
         4.1     A|185:C(THR)        
         4.1     A|58:CA(LEU)        
         4.1     B|111:CA(LEU)       
         4.1     A|11:N(PRO)         
         4.1     A|94:CB(GLU)        
         4.1     A|111:CA(LEU)       
         4.0     B|155:CA(TRP)       
         4.0     B|9:O(ARG)          
         4.0     B|87:CA(PRO)        
         4.0     B|46:O(TYR)         
         4.0     A|185:O(THR)        
         4.0     B|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     B|222:C(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     A|218:CB(GLU)       
         3.9     A|46:O(TYR)         
         3.9     B|84:C(VAL)         
         3.9     B|122:CB(LYS)       
         3.9     B|90:C(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     A|58:CD1(LEU)       
         3.9     A|9:O(ARG)          
         3.8     B|218:N(GLU)        
         3.8     B|90:CD(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     A|99:CA(THR)        
         3.8     A|131:C(ASN)        
         3.8     A|154:CA(THR)       
         3.8     A|114:CA(LEU)       
         3.7     A|89:C(GLU)         
         3.7     A|154:CB(THR)       
         3.7     B|219:CB(THR)       
         3.7     B|31:CA(LEU)        
         3.7     B|178:CB(GLU)       
         3.6     B|86:C(ASP)         
         3.6     B|122:CA(LYS)       
         3.6     B|186:C(HIS)        
         3.6     A|86:OD1(ASP)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
