 
 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       0.520      2556.07       0.542
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7566.22       1.181
     TORS split-harmonic tors       1049       0.000       22.74       1.453         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.74                  3071.32       2.928
     TRIG.onal planes (angs)         110       2.000      0.0079       0.395        34.40       0.313
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2015.53       3.026
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6790.76       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5068       4.000                             30448.56
     CHIRAL (gelly semiharmon)       584       5.000                                 7.35
     SIM similarity restraint for NCS and/or TARGET                               9241.48
     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         1.230  (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      -3.068    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.980     121.700     -13.280       2.500      -5.312    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.480     110.500     -12.980       3.000      -4.327    B|104:CD1=CG=CD2 (LEU)
      99.585     111.000      11.415       2.700       4.228    A|86:N=CA=C (ASP)
     121.251     111.000     -10.251       2.700      -3.797    B|86:N=CA=C (ASP)
     100.823     111.000      10.177       2.700       3.769    B|218:N=CA=C (GLU)
     130.848     121.700      -9.148       2.500      -3.659    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.789     121.700      -9.089       2.500      -3.636    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.726     121.700      -9.026       2.500      -3.610    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     101.320     111.000       9.680       2.700       3.585    B|222:N=CA=C (PHE)
     130.571     121.700      -8.871       2.500      -3.548    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.522     121.700      -8.822       2.500      -3.529    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.369     115.300      -8.069       2.300      -3.508    B|215:CA=CB=CG (LEU)
     130.295     121.700      -8.595       2.500      -3.438    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.820     110.300      -6.520       1.900      -3.431    A|154:N=CA=CB (THR)
     117.180     110.400      -6.780       2.000      -3.390    A|86:CB=CA=C (ASP)
     130.106     121.700      -8.406       2.500      -3.362    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     101.951     111.000       9.049       2.700       3.352    B|155:N=CA=C (TRP)
     119.984     111.000      -8.984       2.700      -3.328    B|239:N=CA=C (ASN)
     119.978     111.000      -8.978       2.700      -3.325    A|239:N=CA=C (ASN)
     119.249     113.600      -5.649       1.700      -3.323    A|186:CA=CB=CG (HIS)
     102.123     111.000       8.877       2.700       3.288    A|94:N=CA=C (GLU)
     119.732     111.000      -8.732       2.700      -3.234    B|292:N=CA=C (ARG)
     103.728     112.100       8.372       2.600       3.220    A|90:N=CA=C (PRO)
     120.445     112.100      -8.345       2.600      -3.210    A|87:N=CA=C (PRO)
     119.664     111.000      -8.664       2.700      -3.209    A|147:N=CA=C (LYS)
     116.451     111.000      -5.451       1.700      -3.206    B|104:CB=CG=CD1 (LEU)
     116.335     110.600      -5.735       1.800      -3.186    B|156:N=CA=CB (ASP)
     119.546     111.000      -8.546       2.700      -3.165    A|292:N=CA=C (ARG)
     129.426     121.700      -7.726       2.500      -3.090    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     134.376     127.000      -7.376       2.400      -3.073    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     129.375     121.700      -7.675       2.500      -3.070    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.788     111.000       8.212       2.700       3.041    B|46:N=CA=C (TYR)
     102.830     111.000       8.170       2.700       3.026    B|223:N=CA=C (MET)
     119.102     111.000      -8.102       2.700      -3.001    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.638      90.000      85.362      20.000       4.268    B|81:CA=CB=CG=CD1 (PHE)
       8.273      90.000      81.727      20.000       4.086    B|53:CA=CB=CG=CD1 (TRP)
       9.147      90.000      80.853      20.000       4.043    A|53:CA=CB=CG=CD1 (TRP)
    -119.988     -60.000      59.988      15.000       3.999    A|60:N=CA=CB=CG (MET)
    -120.107    -180.000     -59.893      15.000      -3.993    B|60:N=CA=CB=CG (MET)
      10.221      90.000      79.779      20.000       3.989    A|81:CA=CB=CG=CD1 (PHE)
     119.335      60.000     -59.335      15.000      -3.956    A|22:CB=CG=CD=CE (LYS)
    -118.714     -60.000      58.714      15.000       3.914    B|31:N=CA=CB=CG (LEU)
      11.848      90.000      78.152      20.000       3.908    A|139:CA=CB=CG=CD1 (TYR)
      12.501      90.000      77.499      20.000       3.875    B|139:CA=CB=CG=CD1 (TYR)
       2.357      60.000      57.643      15.000       3.843    B|215:N=CA=CB=CG (LEU)
    -122.777    -180.000     -57.223      15.000      -3.815    B|242:N=CA=CB=CG2 (THR)
    -122.791    -180.000     -57.209      15.000      -3.814    A|31:N=CA=CB=CG (LEU)
    -116.404     -60.000      56.404      15.000       3.760    B|94:N=CA=CB=CG (GLU)
    -115.151     -60.000      55.151      15.000       3.677    A|206:CB=CG=CD=CE (LYS)
    -115.045     -60.000      55.045      15.000       3.670    B|206:CB=CG=CD=CE (LYS)
    -125.168    -180.000     -54.832      15.000      -3.655    B|275:CA=CB=CG=CD (ARG)
    -125.180    -180.000     -54.820      15.000      -3.655    A|275:CA=CB=CG=CD (ARG)
    -114.607     -60.000      54.607      15.000       3.640    B|208:N=CA=CB=CG (LEU)
     114.161      60.000     -54.161      15.000      -3.611    A|58:CA=CB=CG=CD2 (LEU)
    -125.862    -180.000     -54.138      15.000      -3.609    B|287:N=CA=CB=SG (CYS)
    -113.473     -60.000      53.473      15.000       3.565    A|122:N=CA=CB=CG (LYS)
    -126.640    -180.000     -53.360      15.000      -3.557    A|287:N=CA=CB=SG (CYS)
    -126.808    -180.000     -53.192      15.000      -3.546    B|20:N=CA=CB=CG (LEU)
     126.974     180.000      53.026      15.000       3.535    B|111:CA=CB=CG=CD2 (LEU)
    -112.872     -60.000      52.872      15.000       3.525    A|122:CB=CG=CD=CE (LYS)
     127.172     180.000      52.828      15.000       3.522    B|289:CA=CB=CG=CD2 (LEU)
     127.213     180.000      52.787      15.000       3.519    A|289:CA=CB=CG=CD2 (LEU)
     127.237     180.000      52.763      15.000       3.518    A|111:CA=CB=CG=CD2 (LEU)
    -112.454     -60.000      52.454      15.000       3.497    B|234:N=CA=CB=CG (LYS)
     127.830     180.000      52.170      15.000       3.478    A|16:CG=CD=CE=NZ (LYS)
     128.444     180.000      51.556      15.000       3.437    B|220:CA=CB=CG=SD (MET)
    -130.775    -180.000     -49.225      15.000      -3.282    A|12:N=CA=CB=CG (LEU)
     130.879     180.000      49.121      15.000       3.275    B|104:CA=CB=CG=CD2 (LEU)
     -11.612     -60.000     -48.388      15.000      -3.226    B|72:N=CA=CB=CG (ARG)
    -131.613    -180.000     -48.387      15.000      -3.226    A|292:N=CA=CB=CG (ARG)
    -131.855    -180.000     -48.145      15.000      -3.210    B|292:N=CA=CB=CG (ARG)
    -131.928    -180.000     -48.072      15.000      -3.205    A|7:N=CA=CB=CG2 (THR)
    -131.942    -180.000     -48.058      15.000      -3.204    B|260:N=CA=CB=CG (MET)
     132.832     180.000      47.168      15.000       3.145    B|201:CG=CD=CE=NZ (LYS)
    -106.995     -60.000      46.995      15.000       3.133    A|209:N=CA=CB=CG (GLU)
     106.942      60.000     -46.942      15.000      -3.129    B|223:CB=CG=SD=CE (MET)
    -133.601    -180.000     -46.399      15.000      -3.093    A|182:CA=CB=CG=CD2 (LEU)
    -106.393     -60.000      46.393      15.000       3.093    B|41:CA=CB=CG=CD2 (LEU)
    -106.110     -60.000      46.110      15.000       3.074    B|209:N=CA=CB=CG (GLU)
    -106.030     -60.000      46.030      15.000       3.069    A|41:CA=CB=CG=CD2 (LEU)
    -134.072    -180.000     -45.928      15.000      -3.062    B|182:CA=CB=CG=CD2 (LEU)
    -134.210    -180.000     -45.790      15.000      -3.053    A|186:N=CA=CB=CG (HIS)
    -105.761     -60.000      45.761      15.000       3.051    A|58:N=CA=CB=CG (LEU)
     134.966     180.000      45.034      15.000       3.002    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
       0.072       0.020       3.583    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
       2.653       3.460       0.807       0.200       4.033    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.797    B|215:CB(LEU)=B|216:CA(PRO)
       2.886       3.590       0.704       0.200       3.520    A|111:CA=CD1 (LEU)
       2.890       3.590       0.700       0.200       3.499    B|111:CA=CD1 (LEU)
       2.927       3.590       0.663       0.200       3.316    B|31:CA=CD2 (LEU)
       2.928       3.590       0.662       0.200       3.311    A|289:CA=CD1 (LEU)
       2.779       3.440       0.661       0.200       3.306    A|93:O(LEU)=A|94:CB(GLU)
       2.609       3.270       0.661       0.200       3.304    A|86:O(ASP)=A|87:C(PRO)
       2.931       3.590       0.659       0.200       3.297    A|58:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.283    B|289:CA=CD1 (LEU)
       2.813       3.440       0.627       0.200       3.135    A|217:O(GLU)=A|218:CB(GLU)
       2.958       3.570       0.612       0.200       3.060    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)
             5.45                A|21:O (ILE)         
             5.30                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.41                A|7:C (THR)          
             3.32                A|28:CG (LEU)        
             3.31                B|28:CG (LEU)        
             3.25                A|21:CA (ILE)        
             3.23                A|21:CG1 (ILE)       
             3.14                A|21:CG2 (ILE)       
             3.03                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)        
            95.16                B|35:CG (GLN)        
            95.16                A|35:CG (GLN)        
            93.57                A|154:OG1 (THR)      
            93.57                B|154:OG1 (THR)      
            91.81                B|154:CG2 (THR)      
            91.81                A|154:CG2 (THR)      
            91.09                B|31:CD2 (LEU)       
            91.09                A|31:CD2 (LEU)       
            89.53                B|28:CD1 (LEU)       
            89.53                A|28:CD1 (LEU)       
            89.35                B|260:CG (MET)       
            89.35                A|260:CG (MET)       
            89.08                B|104:CD1 (LEU)      
            89.08                A|104:CD1 (LEU)      
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            87.07                B|22:CG (LYS)        
            87.07                A|22:CG (LYS)        
            86.64                A|260:CE (MET)       
            86.64                B|260:CE (MET)       
            86.10                A|177:NE2 (GLN)      
            86.10                B|177:NE2 (GLN)      
            85.98                B|104:CD2 (LEU)      
            85.98                A|104:CD2 (LEU)      
            84.82                A|26:OE2 (GLU)       
            84.82                B|26:OE2 (GLU)       
            84.34                A|230:CE (LYS)       
            84.34                B|230:CE (LYS)       
            81.86                A|28:CD2 (LEU)       
            81.86                B|28:CD2 (LEU)       
            80.93                B|116:NE2 (GLN)      
            80.93                A|116:NE2 (GLN)      
            80.69                A|31:CD1 (LEU)       
            80.69                B|31:CD1 (LEU)       
            80.36                A|230:CD (LYS)       
            80.36                B|230:CD (LYS)       
            80.21                B|26:OE1 (GLU)       
            80.21                A|26:OE1 (GLU)       
            79.27                B|35:OE1 (GLN)       
            79.27                A|35:OE1 (GLN)       
            77.82                B|116:OE1 (GLN)      
            77.82                A|116:OE1 (GLN)      
            76.14                A|9:CG (ARG)         
            76.14                B|9:CG (ARG)         
            75.64                A|9:CD (ARG)         
            75.64                B|9:CD (ARG)         
            75.00                B|120:OD2 (ASP)      
            75.00                A|120:OD2 (ASP)      
            73.30                A|230:NZ (LYS)       
            73.30                B|230:NZ (LYS)       
            73.08                A|35:NE2 (GLN)       
            73.08                B|35:NE2 (GLN)       
            72.73                B|120:OD1 (ASP)      
            72.73                A|120:OD1 (ASP)      
            68.35                A|234:CG (LYS)       
            68.35                B|234:CG (LYS)       
            67.33                B|23:CE1 (TYR)       
            67.33                A|23:CE1 (TYR)       
            63.65                B|234:CE (LYS)       
            63.65                A|234:CE (LYS)       
            62.77                A|234:CD (LYS)       
            62.77                B|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.364
         7.6     A|86:CA(ASP)        
         7.5     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     B|10:C(PRO)         
         6.4     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)       
         5.6     B|215:CA(LEU)       
         5.5     A|186:O(HIS)        
         5.5     B|10:CA(PRO)        
         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)       
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|90:CD(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|187:N(PRO)        
         4.7     B|86:N(ASP)         
         4.7     A|89:O(GLU)         
         4.7     A|84:C(VAL)         
         4.7     B|222:O(PHE)        
         4.6     A|86:C(ASP)         
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.5     A|186:C(HIS)        
         4.4     B|216:CA(PRO)       
         4.4     A|215:CD2(LEU)      
         4.4     B|104:CD1(LEU)      
         4.4     A|187:C(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     A|9:CA(ARG)         
         4.3     B|11:CA(PRO)        
         4.2     A|89:CA(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     B|186:CB(HIS)       
         4.2     A|205:OE1(GLN)      
         4.2     A|84:CA(VAL)        
         4.1     A|186:CB(HIS)       
         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     A|11:N(PRO)         
         4.1     B|11:C(PRO)         
         4.1     A|90:C(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     A|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     A|89:C(GLU)         
         4.0     B|85:CA(ASN)        
         4.0     A|101:CA(PRO)       
         4.0     B|122:N(LYS)        
         4.0     A|46:O(TYR)         
         4.0     A|90:N(PRO)         
         4.0     A|81:CA(PHE)        
         4.0     B|84:C(VAL)         
         4.0     A|58:CA(LEU)        
         3.9     B|90:C(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     A|152:O(PRO)        
         3.9     B|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     B|152:O(PRO)        
         3.9     A|154:CA(THR)       
         3.9     A|131:CA(ASN)       
         3.8     B|90:CD(PRO)        
         3.8     A|131:C(ASN)        
         3.8     B|292:CA(ARG)       
         3.8     B|292:C(ARG)        
         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|122:CB(LYS)       
         3.7     B|86:C(ASP)         
         3.7     B|178:CB(GLU)       
         3.7     B|122:CA(LYS)       
         3.7     B|89:CB(GLU)        
         3.7     A|218:CB(GLU)       
         3.6     B|218:N(GLU)        
         3.6     B|186:C(HIS)        
         3.6     A|99:CA(THR)        
         3.6     B|9:O(ARG)          
         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)
