 
 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       0.521      2558.07       0.542
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7584.95       1.184
     TORS split-harmonic tors       1049       0.000       22.72       1.452         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.72                  3067.85       2.925
     TRIG.onal planes (angs)         110       2.000      0.0079       0.395        34.26       0.311
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2015.07       3.026
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6790.29       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5066       4.000                             30439.76
     CHIRAL (gelly semiharmon)       584       5.000                                 7.45
     SIM similarity restraint for NCS and/or TARGET                               9233.68
     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     5.3 sigs   134.98 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.396       1.338      -0.058       0.019      -3.079    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.985     121.700     -13.285       2.500      -5.314    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.609     110.500     -13.109       3.000      -4.370    B|104:CD1=CG=CD2 (LEU)
      99.521     111.000      11.479       2.700       4.251    A|86:N=CA=C (ASP)
     121.335     111.000     -10.335       2.700      -3.828    B|86:N=CA=C (ASP)
     100.784     111.000      10.216       2.700       3.784    B|218:N=CA=C (GLU)
     130.798     121.700      -9.098       2.500      -3.639    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.708     121.700      -9.008       2.500      -3.603    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.708     121.700      -9.008       2.500      -3.603    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     101.429     111.000       9.571       2.700       3.545    B|222:N=CA=C (PHE)
     130.533     121.700      -8.833       2.500      -3.533    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.504     121.700      -8.804       2.500      -3.522    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.328     115.300      -8.028       2.300      -3.490    B|215:CA=CB=CG (LEU)
     116.840     110.300      -6.540       1.900      -3.442    A|154:N=CA=CB (THR)
     130.287     121.700      -8.587       2.500      -3.435    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     117.128     110.400      -6.728       2.000      -3.364    A|86:CB=CA=C (ASP)
     130.102     121.700      -8.402       2.500      -3.361    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     101.973     111.000       9.027       2.700       3.343    B|155:N=CA=C (TRP)
     119.978     111.000      -8.978       2.700      -3.325    A|239:N=CA=C (ASN)
     119.969     111.000      -8.969       2.700      -3.322    B|239:N=CA=C (ASN)
     119.244     113.600      -5.644       1.700      -3.320    A|186:CA=CB=CG (HIS)
     102.060     111.000       8.940       2.700       3.311    A|94:N=CA=C (GLU)
     116.532     111.000      -5.532       1.700      -3.254    B|104:CB=CG=CD1 (LEU)
     119.731     111.000      -8.731       2.700      -3.234    B|292:N=CA=C (ARG)
     119.714     111.000      -8.714       2.700      -3.227    A|147:N=CA=C (LYS)
     120.485     112.100      -8.385       2.600      -3.225    A|87:N=CA=C (PRO)
     103.718     112.100       8.382       2.600       3.224    A|90:N=CA=C (PRO)
     116.332     110.600      -5.732       1.800      -3.184    B|156:N=CA=CB (ASP)
     119.547     111.000      -8.547       2.700      -3.166    A|292:N=CA=C (ARG)
     129.449     121.700      -7.749       2.500      -3.099    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.392     121.700      -7.692       2.500      -3.077    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     134.306     127.000      -7.306       2.400      -3.044    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     102.784     111.000       8.216       2.700       3.043    B|46:N=CA=C (TYR)
     102.793     111.000       8.207       2.700       3.040    B|223:N=CA=C (MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.686      90.000      85.314      20.000       4.266    B|81:CA=CB=CG=CD1 (PHE)
       8.279      90.000      81.721      20.000       4.086    B|53:CA=CB=CG=CD1 (TRP)
       9.086      90.000      80.914      20.000       4.046    A|53:CA=CB=CG=CD1 (TRP)
    -120.072    -180.000     -59.928      15.000      -3.995    A|60:N=CA=CB=CG (MET)
    -120.149    -180.000     -59.851      15.000      -3.990    B|60:N=CA=CB=CG (MET)
      10.239      90.000      79.761      20.000       3.988    A|81:CA=CB=CG=CD1 (PHE)
     119.610      60.000     -59.610      15.000      -3.974    A|22:CB=CG=CD=CE (LYS)
      11.831      90.000      78.169      20.000       3.908    A|139:CA=CB=CG=CD1 (TYR)
    -118.514     -60.000      58.514      15.000       3.901    B|31:N=CA=CB=CG (LEU)
      12.471      90.000      77.529      20.000       3.876    B|139:CA=CB=CG=CD1 (TYR)
       2.218      60.000      57.782      15.000       3.852    B|215:N=CA=CB=CG (LEU)
    -122.648    -180.000     -57.352      15.000      -3.823    A|31:N=CA=CB=CG (LEU)
    -122.723    -180.000     -57.277      15.000      -3.818    B|242:N=CA=CB=CG2 (THR)
    -115.940     -60.000      55.940      15.000       3.729    B|94:N=CA=CB=CG (GLU)
    -115.317     -60.000      55.317      15.000       3.688    A|206:CB=CG=CD=CE (LYS)
    -115.135     -60.000      55.135      15.000       3.676    B|206:CB=CG=CD=CE (LYS)
    -125.102    -180.000     -54.898      15.000      -3.660    B|275:CA=CB=CG=CD (ARG)
    -125.108    -180.000     -54.892      15.000      -3.659    A|275:CA=CB=CG=CD (ARG)
    -114.443     -60.000      54.443      15.000       3.630    B|208:N=CA=CB=CG (LEU)
    -125.861    -180.000     -54.139      15.000      -3.609    B|287:N=CA=CB=SG (CYS)
     114.046      60.000     -54.046      15.000      -3.603    A|58:CA=CB=CG=CD2 (LEU)
    -126.634    -180.000     -53.366      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
    -113.223     -60.000      53.223      15.000       3.548    A|122:CB=CG=CD=CE (LYS)
    -126.783    -180.000     -53.217      15.000      -3.548    B|20:N=CA=CB=CG (LEU)
     126.873     180.000      53.127      15.000       3.542    B|111:CA=CB=CG=CD2 (LEU)
    -113.115     -60.000      53.115      15.000       3.541    B|234:N=CA=CB=CG (LYS)
    -113.015     -60.000      53.015      15.000       3.534    A|122:N=CA=CB=CG (LYS)
     127.161     180.000      52.839      15.000       3.523    A|111:CA=CB=CG=CD2 (LEU)
     127.408     180.000      52.592      15.000       3.506    B|289:CA=CB=CG=CD2 (LEU)
     127.437     180.000      52.563      15.000       3.504    A|289:CA=CB=CG=CD2 (LEU)
     127.639     180.000      52.361      15.000       3.491    A|16:CG=CD=CE=NZ (LYS)
     128.667     180.000      51.333      15.000       3.422    B|220:CA=CB=CG=SD (MET)
    -130.771    -180.000     -49.229      15.000      -3.282    A|12:N=CA=CB=CG (LEU)
     130.945     180.000      49.055      15.000       3.270    B|104:CA=CB=CG=CD2 (LEU)
    -131.453    -180.000     -48.547      15.000      -3.236    A|292:N=CA=CB=CG (ARG)
     -11.596     -60.000     -48.404      15.000      -3.227    B|72:N=CA=CB=CG (ARG)
    -131.716    -180.000     -48.284      15.000      -3.219    B|292:N=CA=CB=CG (ARG)
    -131.855    -180.000     -48.145      15.000      -3.210    A|7:N=CA=CB=CG2 (THR)
    -131.921    -180.000     -48.079      15.000      -3.205    B|260:N=CA=CB=CG (MET)
    -107.033     -60.000      47.033      15.000       3.136    A|209:N=CA=CB=CG (GLU)
    -106.534     -60.000      46.534      15.000       3.102    B|41:CA=CB=CG=CD2 (LEU)
    -133.602    -180.000     -46.398      15.000      -3.093    A|182:CA=CB=CG=CD2 (LEU)
     133.845     180.000      46.155      15.000       3.077    B|201:CG=CD=CE=NZ (LYS)
    -106.137     -60.000      46.137      15.000       3.076    A|41:CA=CB=CG=CD2 (LEU)
    -106.063     -60.000      46.063      15.000       3.071    B|209:N=CA=CB=CG (GLU)
     105.986      60.000     -45.986      15.000      -3.066    B|223:CB=CG=SD=CE (MET)
    -134.048    -180.000     -45.952      15.000      -3.063    B|182:CA=CB=CG=CD2 (LEU)
    -134.417    -180.000     -45.583      15.000      -3.039    A|186:N=CA=CB=CG (HIS)
    -105.489     -60.000      45.489      15.000       3.033    A|58:N=CA=CB=CG (LEU)
    -134.770    -180.000     -45.230      15.000      -3.015    B|223:N=CA=CB=CG (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.073       0.020       3.626    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.666       3.460       0.794       0.200       3.968    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.796    B|215:CB(LEU)=B|216:CA(PRO)
       2.887       3.590       0.703       0.200       3.513    A|111:CA=CD1 (LEU)
       2.891       3.590       0.699       0.200       3.494    B|111:CA=CD1 (LEU)
       2.928       3.590       0.662       0.200       3.311    A|289:CA=CD1 (LEU)
       2.609       3.270       0.661       0.200       3.305    A|86:O(ASP)=A|87:C(PRO)
       2.929       3.590       0.661       0.200       3.303    A|58:CA=CD1 (LEU)
       2.929       3.590       0.661       0.200       3.303    B|31:CA=CD2 (LEU)
       2.780       3.440       0.660       0.200       3.298    A|93:O(LEU)=A|94:CB(GLU)
       2.933       3.590       0.657       0.200       3.284    B|289:CA=CD1 (LEU)
       2.820       3.440       0.620       0.200       3.099    A|217:O(GLU)=A|218:CB(GLU)
       2.957       3.570       0.613       0.200       3.066    B|18:CA(VAL)=B|19:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           11 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)
             5.43                A|21:O (ILE)         
             5.33                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.35                A|28:CG (LEU)        
             3.34                B|28:CG (LEU)        
             3.31                A|7:C (THR)          
             3.25                A|21:CA (ILE)        
             3.22                A|21:CG1 (ILE)       
             3.12                A|21:CG2 (ILE)       
             3.02                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)        
            95.15                B|35:CG (GLN)        
            95.15                A|35:CG (GLN)        
            93.77                B|154:OG1 (THR)      
            93.77                A|154:OG1 (THR)      
            91.69                A|154:CG2 (THR)      
            91.69                B|154:CG2 (THR)      
            91.12                A|31:CD2 (LEU)       
            91.12                B|31:CD2 (LEU)       
            89.63                A|28:CD1 (LEU)       
            89.63                B|28:CD1 (LEU)       
            89.35                B|260:CG (MET)       
            89.35                A|260:CG (MET)       
            89.06                B|104:CD1 (LEU)      
            89.06                A|104:CD1 (LEU)      
            88.04                A|177:OE1 (GLN)      
            88.04                B|177:OE1 (GLN)      
            87.04                B|22:CG (LYS)        
            87.04                A|22:CG (LYS)        
            86.65                A|260:CE (MET)       
            86.65                B|260:CE (MET)       
            86.10                A|177:NE2 (GLN)      
            86.10                B|177:NE2 (GLN)      
            86.09                B|104:CD2 (LEU)      
            86.09                A|104:CD2 (LEU)      
            84.89                B|26:OE2 (GLU)       
            84.89                A|26:OE2 (GLU)       
            84.34                A|230:CE (LYS)       
            84.34                B|230:CE (LYS)       
            81.77                B|28:CD2 (LEU)       
            81.77                A|28:CD2 (LEU)       
            80.85                B|116:NE2 (GLN)      
            80.85                A|116:NE2 (GLN)      
            80.72                A|31:CD1 (LEU)       
            80.72                B|31:CD1 (LEU)       
            80.29                B|230:CD (LYS)       
            80.29                A|230:CD (LYS)       
            80.18                A|26:OE1 (GLU)       
            80.18                B|26:OE1 (GLU)       
            79.24                B|35:OE1 (GLN)       
            79.24                A|35:OE1 (GLN)       
            77.81                B|116:OE1 (GLN)      
            77.81                A|116:OE1 (GLN)      
            75.97                A|9:CG (ARG)         
            75.97                B|9:CG (ARG)         
            75.51                B|9:CD (ARG)         
            75.51                A|9:CD (ARG)         
            74.96                A|120:OD2 (ASP)      
            74.96                B|120:OD2 (ASP)      
            73.27                A|230:NZ (LYS)       
            73.27                B|230:NZ (LYS)       
            73.09                A|35:NE2 (GLN)       
            73.09                B|35:NE2 (GLN)       
            72.66                A|120:OD1 (ASP)      
            72.66                B|120:OD1 (ASP)      
            67.64                A|234:CG (LYS)       
            67.64                B|234:CG (LYS)       
            67.31                B|23:CE1 (TYR)       
            67.31                A|23:CE1 (TYR)       
            63.22                A|234:CE (LYS)       
            63.22                B|234:CE (LYS)       
            62.43                B|234:CD (LYS)       
            62.43                A|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.362
         7.6     A|86:CA(ASP)        
         7.5     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     B|10:C(PRO)         
         6.5     A|186:CA(HIS)       
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.0     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.7     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.6     A|187:CD(PRO)       
         5.5     B|215:CA(LEU)       
         5.5     B|10:CA(PRO)        
         5.4     A|186:O(HIS)        
         5.4     A|87:C(PRO)         
         5.2     A|93:O(LEU)         
         5.2     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.1     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|90:CD(PRO)        
         4.7     A|187:N(PRO)        
         4.7     B|86:N(ASP)         
         4.7     A|84:C(VAL)         
         4.6     A|89:O(GLU)         
         4.6     B|222:O(PHE)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.6     A|86:C(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.4     A|186:C(HIS)        
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.4     A|215:CD2(LEU)      
         4.3     A|89:CB(GLU)        
         4.3     A|9:CA(ARG)         
         4.3     A|187:C(PRO)        
         4.3     B|11:CA(PRO)        
         4.3     A|89:CA(GLU)        
         4.3     B|186:CB(HIS)       
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|186:CB(HIS)       
         4.2     A|84:CA(VAL)        
         4.1     A|94:CB(GLU)        
         4.1     B|104:CA(LEU)       
         4.1     B|89:CA(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|11:C(PRO)         
         4.1     A|205:OE1(GLN)      
         4.1     A|11:N(PRO)         
         4.1     A|90:C(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     B|114:CA(LEU)       
         4.0     B|85:CA(ASN)        
         4.0     A|111:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     A|89:C(GLU)         
         4.0     A|90:N(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     B|122:N(LYS)        
         4.0     B|84:C(VAL)         
         4.0     A|58:CA(LEU)        
         3.9     A|289:CA(LEU)       
         3.9     B|90:C(PRO)         
         3.9     B|155:CA(TRP)       
         3.9     B|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.9     A|131:CA(ASN)       
         3.9     A|152:O(PRO)        
         3.8     B|152:O(PRO)        
         3.8     B|292:C(ARG)        
         3.8     B|292:CA(ARG)       
         3.8     A|131:C(ASN)        
         3.8     B|90:CD(PRO)        
         3.8     A|292:CA(ARG)       
         3.7     A|90:CA(PRO)        
         3.7     A|114:CA(LEU)       
         3.7     A|292:C(ARG)        
         3.7     B|178:CB(GLU)       
         3.7     B|122:CB(LYS)       
         3.7     B|86:C(ASP)         
         3.7     B|89:CB(GLU)        
         3.7     B|122:CA(LYS)       
         3.6     B|218:N(GLU)        
         3.6     B|9:O(ARG)          
         3.6     A|218:CB(GLU)       
         3.6     A|199:CA(ASN)       
         3.6     A|99:CA(THR)        
         3.6     B|199:CA(ASN)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
