 
 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      2561.15       0.543
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7578.00       1.183
     TORS split-harmonic tors       1049       0.000       22.69       1.450         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.69                  3062.03       2.919
     TRIG.onal planes (angs)         110       2.000      0.0079       0.394        34.07       0.310
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2013.82       3.024
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6790.51       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5066       4.000                             30427.48
     CHIRAL (gelly semiharmon)       584       5.000                                 7.46
     SIM similarity restraint for NCS and/or TARGET                               9226.25
     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
       1.397       1.338      -0.059       0.019      -3.102    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)
     123.847     110.500     -13.347       3.000      -4.449    B|104:CD1=CG=CD2 (LEU)
      99.435     111.000      11.565       2.700       4.283    A|86:N=CA=C (ASP)
     121.380     111.000     -10.380       2.700      -3.844    B|86:N=CA=C (ASP)
     100.695     111.000      10.305       2.700       3.817    B|218:N=CA=C (GLU)
     130.824     121.700      -9.124       2.500      -3.649    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.661     121.700      -8.961       2.500      -3.584    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.509     121.700      -8.809       2.500      -3.524    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.483     121.700      -8.783       2.500      -3.513    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.436     121.700      -8.736       2.500      -3.494    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.596     111.000       9.404       2.700       3.483    B|222:N=CA=C (PHE)
     116.880     110.300      -6.580       1.900      -3.463    A|154:N=CA=CB (THR)
     123.208     115.300      -7.908       2.300      -3.438    B|215:CA=CB=CG (LEU)
     130.269     121.700      -8.569       2.500      -3.428    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.099     121.700      -8.399       2.500      -3.360    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     117.106     110.400      -6.706       2.000      -3.353    A|86:CB=CA=C (ASP)
     101.977     111.000       9.023       2.700       3.342    A|94:N=CA=C (GLU)
     116.670     111.000      -5.670       1.700      -3.335    B|104:CB=CG=CD1 (LEU)
     119.269     113.600      -5.669       1.700      -3.335    A|186:CA=CB=CG (HIS)
     102.002     111.000       8.998       2.700       3.333    B|155:N=CA=C (TRP)
     119.985     111.000      -8.985       2.700      -3.328    A|239:N=CA=C (ASN)
     119.939     111.000      -8.939       2.700      -3.311    B|239:N=CA=C (ASN)
     120.664     112.100      -8.564       2.600      -3.294    A|87:N=CA=C (PRO)
     119.833     111.000      -8.833       2.700      -3.272    A|147:N=CA=C (LYS)
     119.728     111.000      -8.728       2.700      -3.232    B|292:N=CA=C (ARG)
     103.727     112.100       8.373       2.600       3.220    A|90:N=CA=C (PRO)
     116.356     110.600      -5.756       1.800      -3.198    B|156:N=CA=CB (ASP)
     119.551     111.000      -8.551       2.700      -3.167    A|292:N=CA=C (ARG)
     129.486     121.700      -7.786       2.500      -3.114    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.423     121.700      -7.723       2.500      -3.089    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.733     111.000       8.267       2.700       3.062    B|223:N=CA=C (MET)
     102.769     111.000       8.231       2.700       3.048    B|46:N=CA=C (TYR)
     102.865     111.000       8.135       2.700       3.013    A|93:N=CA=C (LEU)
     134.203     127.000      -7.203       2.400      -3.001    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.767      90.000      85.233      20.000       4.262    B|81:CA=CB=CG=CD1 (PHE)
       8.264      90.000      81.736      20.000       4.087    B|53:CA=CB=CG=CD1 (TRP)
       9.016      90.000      80.984      20.000       4.049    A|53:CA=CB=CG=CD1 (TRP)
     119.920      60.000     -59.920      15.000      -3.995    A|22:CB=CG=CD=CE (LYS)
      10.254      90.000      79.746      20.000       3.987    A|81:CA=CB=CG=CD1 (PHE)
    -120.224    -180.000     -59.776      15.000      -3.985    A|60:N=CA=CB=CG (MET)
    -120.233    -180.000     -59.767      15.000      -3.984    B|60:N=CA=CB=CG (MET)
      11.790      90.000      78.210      20.000       3.910    A|139:CA=CB=CG=CD1 (TYR)
      12.441      90.000      77.559      20.000       3.878    B|139:CA=CB=CG=CD1 (TYR)
    -118.151     -60.000      58.151      15.000       3.877    B|31:N=CA=CB=CG (LEU)
       1.922      60.000      58.078      15.000       3.872    B|215:N=CA=CB=CG (LEU)
    -122.475    -180.000     -57.525      15.000      -3.835    A|31:N=CA=CB=CG (LEU)
    -122.609    -180.000     -57.391      15.000      -3.826    B|242:N=CA=CB=CG2 (THR)
    -115.575     -60.000      55.575      15.000       3.705    A|206:CB=CG=CD=CE (LYS)
    -115.268     -60.000      55.268      15.000       3.685    B|206:CB=CG=CD=CE (LYS)
    -115.154     -60.000      55.154      15.000       3.677    B|94:N=CA=CB=CG (GLU)
    -124.989    -180.000     -55.011      15.000      -3.667    B|275:CA=CB=CG=CD (ARG)
    -124.990    -180.000     -55.010      15.000      -3.667    A|275:CA=CB=CG=CD (ARG)
    -114.271     -60.000      54.271      15.000       3.618    B|234:N=CA=CB=CG (LYS)
    -114.166     -60.000      54.166      15.000       3.611    B|208:N=CA=CB=CG (LEU)
    -125.856    -180.000     -54.144      15.000      -3.610    B|287:N=CA=CB=SG (CYS)
     113.850      60.000     -53.850      15.000      -3.590    A|58:CA=CB=CG=CD2 (LEU)
    -113.824     -60.000      53.824      15.000       3.588    A|122:CB=CG=CD=CE (LYS)
    -126.625    -180.000     -53.375      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
    -126.639    -180.000     -53.361      15.000      -3.557    B|20:N=CA=CB=CG (LEU)
     126.696     180.000      53.304      15.000       3.554    B|111:CA=CB=CG=CD2 (LEU)
     127.005     180.000      52.995      15.000       3.533    A|111:CA=CB=CG=CD2 (LEU)
     127.288     180.000      52.712      15.000       3.514    A|16:CG=CD=CE=NZ (LYS)
    -112.274     -60.000      52.274      15.000       3.485    A|122:N=CA=CB=CG (LYS)
     127.816     180.000      52.184      15.000       3.479    B|289:CA=CB=CG=CD2 (LEU)
     127.823     180.000      52.177      15.000       3.478    A|289:CA=CB=CG=CD2 (LEU)
     129.055     180.000      50.945      15.000       3.396    B|220:CA=CB=CG=SD (MET)
    -130.779    -180.000     -49.221      15.000      -3.281    A|12:N=CA=CB=CG (LEU)
     131.085     180.000      48.915      15.000       3.261    B|104:CA=CB=CG=CD2 (LEU)
    -131.184    -180.000     -48.816      15.000      -3.254    A|292:N=CA=CB=CG (ARG)
    -131.477    -180.000     -48.523      15.000      -3.235    B|292:N=CA=CB=CG (ARG)
     -11.560     -60.000     -48.440      15.000      -3.229    B|72:N=CA=CB=CG (ARG)
    -131.826    -180.000     -48.174      15.000      -3.212    A|7:N=CA=CB=CG2 (THR)
    -131.880    -180.000     -48.120      15.000      -3.208    B|260:N=CA=CB=CG (MET)
    -107.094     -60.000      47.094      15.000       3.140    A|209:N=CA=CB=CG (GLU)
    -106.788     -60.000      46.788      15.000       3.119    B|41:CA=CB=CG=CD2 (LEU)
    -133.583    -180.000     -46.417      15.000      -3.094    A|182:CA=CB=CG=CD2 (LEU)
    -133.640    -180.000     -46.360      15.000      -3.091    B|223:N=CA=CB=CG (MET)
    -106.339     -60.000      46.339      15.000       3.089    A|41:CA=CB=CG=CD2 (LEU)
    -106.007     -60.000      46.007      15.000       3.067    B|209:N=CA=CB=CG (GLU)
    -134.020    -180.000     -45.980      15.000      -3.065    B|182:CA=CB=CG=CD2 (LEU)
    -134.764    -180.000     -45.236      15.000      -3.016    A|186:N=CA=CB=CG (HIS)
    -105.048     -60.000      45.048      15.000       3.003    A|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.074       0.020       3.701    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
       2.688       3.460       0.772       0.200       3.861    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.109       3.870       0.761       0.200       3.807    B|215:CB(LEU)=B|216:CA(PRO)
       2.890       3.590       0.700       0.200       3.500    A|111:CA=CD1 (LEU)
       2.893       3.590       0.697       0.200       3.485    B|111:CA=CD1 (LEU)
       2.927       3.590       0.663       0.200       3.316    A|58: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)
       2.933       3.590       0.657       0.200       3.285    B|31:CA=CD2 (LEU)
       2.933       3.590       0.657       0.200       3.285    B|289:CA=CD1 (LEU)
       2.784       3.440       0.656       0.200       3.282    A|93:O(LEU)=A|94:CB(GLU)
       2.957       3.570       0.613       0.200       3.067    B|18:CA(VAL)=B|19:CD(PRO)
       2.833       3.440       0.607       0.200       3.034    A|217:O(GLU)=A|218:CB(GLU)
       3.267       3.870       0.603       0.200       3.017    B|186:CB(HIS)=B|187:CA(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)
             5.39                A|21:O (ILE)         
             5.35                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.36                A|28:CG (LEU)        
             3.35                B|28:CG (LEU)        
             3.24                A|21:CA (ILE)        
             3.21                A|21:CG1 (ILE)       
             3.13                A|7:C (THR)          
             3.10                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)        
            95.12                B|35:CG (GLN)        
            95.12                A|35:CG (GLN)        
            94.08                A|154:OG1 (THR)      
            94.08                B|154:OG1 (THR)      
            91.48                A|154:CG2 (THR)      
            91.48                B|154:CG2 (THR)      
            91.16                A|31:CD2 (LEU)       
            91.16                B|31:CD2 (LEU)       
            89.74                A|28:CD1 (LEU)       
            89.74                B|28:CD1 (LEU)       
            89.34                A|260:CG (MET)       
            89.34                B|260:CG (MET)       
            89.04                B|104:CD1 (LEU)      
            89.04                A|104:CD1 (LEU)      
            88.03                A|177:OE1 (GLN)      
            88.03                B|177:OE1 (GLN)      
            86.99                B|22:CG (LYS)        
            86.99                A|22:CG (LYS)        
            86.67                A|260:CE (MET)       
            86.67                B|260:CE (MET)       
            86.25                A|104:CD2 (LEU)      
            86.25                B|104:CD2 (LEU)      
            86.10                A|177:NE2 (GLN)      
            86.10                B|177:NE2 (GLN)      
            85.04                B|26:OE2 (GLU)       
            85.04                A|26:OE2 (GLU)       
            84.41                B|230:CE (LYS)       
            84.41                A|230:CE (LYS)       
            81.68                B|28:CD2 (LEU)       
            81.68                A|28:CD2 (LEU)       
            80.74                A|116:NE2 (GLN)      
            80.74                B|116:NE2 (GLN)      
            80.74                A|31:CD1 (LEU)       
            80.74                B|31:CD1 (LEU)       
            80.18                A|230:CD (LYS)       
            80.18                B|230:CD (LYS)       
            80.14                A|26:OE1 (GLU)       
            80.14                B|26:OE1 (GLU)       
            79.17                A|35:OE1 (GLN)       
            79.17                B|35:OE1 (GLN)       
            77.81                B|116:OE1 (GLN)      
            77.81                A|116:OE1 (GLN)      
            75.65                A|9:CG (ARG)         
            75.65                B|9:CG (ARG)         
            75.29                A|9:CD (ARG)         
            75.29                B|9:CD (ARG)         
            74.92                A|120:OD2 (ASP)      
            74.92                B|120:OD2 (ASP)      
            73.30                A|230:NZ (LYS)       
            73.30                B|230:NZ (LYS)       
            73.11                A|35:NE2 (GLN)       
            73.11                B|35:NE2 (GLN)       
            72.58                A|120:OD1 (ASP)      
            72.58                B|120:OD1 (ASP)      
            67.28                B|23:CE1 (TYR)       
            67.28                A|23:CE1 (TYR)       
            66.36                A|234:CG (LYS)       
            66.36                B|234:CG (LYS)       
            62.57                B|234:CE (LYS)       
            62.57                A|234:CE (LYS)       
            61.65                A|234:CD (LYS)       
            61.65                B|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.391
         7.5     A|86:CA(ASP)        
         7.3     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.6     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.1     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.6     A|85:C(ASN)         
         5.6     A|86:N(ASP)         
         5.6     A|187:CD(PRO)       
         5.5     B|10:CA(PRO)        
         5.5     B|215:CA(LEU)       
         5.3     A|87:C(PRO)         
         5.3     A|186:O(HIS)        
         5.2     A|93:O(LEU)         
         5.1     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         4.9     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.8     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)        
         4.5     A|86:C(ASP)         
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     A|186:C(HIS)        
         4.4     B|104:CD1(LEU)      
         4.4     A|9:CA(ARG)         
         4.4     A|186:CB(HIS)       
         4.4     A|89:CB(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     B|11:CA(PRO)        
         4.3     B|186:CB(HIS)       
         4.3     A|89:CA(GLU)        
         4.2     A|187:C(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|215:CD2(LEU)      
         4.1     A|84:CA(VAL)        
         4.1     A|94:CB(GLU)        
         4.1     B|89:CA(GLU)        
         4.1     B|85:CA(ASN)        
         4.1     B|11:C(PRO)         
         4.1     B|111:CA(LEU)       
         4.1     A|90:C(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     B|104:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     B|46:O(TYR)         
         4.0     A|90:N(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     A|89:C(GLU)         
         4.0     A|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     A|11:N(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     B|122:N(LYS)        
         3.9     B|84:C(VAL)         
         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|205:OE1(GLN)      
         3.8     A|131:CA(ASN)       
         3.8     B|292:C(ARG)        
         3.8     B|90:CD(PRO)        
         3.8     A|90:CA(PRO)        
         3.8     A|292:C(ARG)        
         3.7     B|292:CA(ARG)       
         3.7     A|131:C(ASN)        
         3.7     A|292:CA(ARG)       
         3.7     A|114:CA(LEU)       
         3.7     A|152:O(PRO)        
         3.7     B|152:O(PRO)        
         3.7     B|86:C(ASP)         
         3.7     B|178:CB(GLU)       
         3.7     B|9:O(ARG)          
         3.7     B|89:CB(GLU)        
         3.7     B|122:CA(LYS)       
         3.6     B|218:N(GLU)        
         3.6     B|122:CB(LYS)       
         3.6     A|199:CA(ASN)       
         3.6     A|99:CA(THR)        
         3.6     B|199:CA(ASN)       
         3.6     B|222:C(PHE)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
