 
 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       0.522      2568.41       0.544
     ANGL bond angles (degs)        6406       2.000        1.24       0.772      7633.24       1.192
     TORS split-harmonic tors       1049       0.000       22.60       1.444         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.60                  3038.41       2.896
     TRIG.onal planes (angs)         110       2.000      0.0077       0.384        32.44       0.295
     PLAN general plane (angs)       666       5.000      0.0156       0.780      2024.35       3.040
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6796.95       1.441
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5068       4.000                             30350.48
     CHIRAL (gelly semiharmon)       584       5.000                                 7.10
     SIM similarity restraint for NCS and/or TARGET                               9143.99
     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                           2.95 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   134.97 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.235  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.399       1.338      -0.061       0.019      -3.210    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.969     121.700     -13.269       2.500      -5.308    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.061     110.500     -14.561       3.000      -4.854    B|104:CD1=CG=CD2 (LEU)
      99.672     111.000      11.328       2.700       4.196    A|86:N=CA=C (ASP)
     100.678     111.000      10.322       2.700       3.823    B|218:N=CA=C (GLU)
     121.041     111.000     -10.041       2.700      -3.719    B|86:N=CA=C (ASP)
     130.825     121.700      -9.125       2.500      -3.650    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.042     111.000      -6.042       1.700      -3.554    B|104:CB=CG=CD1 (LEU)
     123.442     115.300      -8.142       2.300      -3.540    B|215:CA=CB=CG (LEU)
     117.026     110.300      -6.726       1.900      -3.540    A|154:N=CA=CB (THR)
     130.467     121.700      -8.767       2.500      -3.507    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     119.432     113.600      -5.832       1.700      -3.431    A|186:CA=CB=CG (HIS)
     130.269     121.700      -8.569       2.500      -3.428    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.261     121.700      -8.561       2.500      -3.424    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.125     121.700      -8.425       2.500      -3.370    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.859     112.100      -8.759       2.600      -3.369    A|87:N=CA=C (PRO)
     130.118     121.700      -8.418       2.500      -3.367    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     101.909     111.000       9.091       2.700       3.367    A|94:N=CA=C (GLU)
     119.969     111.000      -8.969       2.700      -3.322    B|239:N=CA=C (ASN)
     102.042     111.000       8.958       2.700       3.318    B|155:N=CA=C (TRP)
     129.990     121.700      -8.290       2.500      -3.316    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.901     111.000      -8.901       2.700      -3.297    A|239:N=CA=C (ASN)
     103.530     112.100       8.570       2.600       3.296    A|90:N=CA=C (PRO)
     119.792     111.000      -8.792       2.700      -3.256    B|292:N=CA=C (ARG)
     102.209     111.000       8.791       2.700       3.256    B|222:N=CA=C (PHE)
     116.413     110.600      -5.813       1.800      -3.229    B|156:N=CA=CB (ASP)
     119.598     111.000      -8.598       2.700      -3.184    A|147:N=CA=C (LYS)
     119.597     111.000      -8.597       2.700      -3.184    A|292:N=CA=C (ARG)
     129.658     121.700      -7.958       2.500      -3.183    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     104.870     110.600       5.730       1.800       3.183    A|186:N=CA=CB (HIS)
     129.600     121.700      -7.900       2.500      -3.160    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     116.683     110.400      -6.283       2.000      -3.141    A|86:CB=CA=C (ASP)
     102.519     111.000       8.481       2.700       3.141    B|223:N=CA=C (MET)
     102.670     111.000       8.330       2.700       3.085    B|46:N=CA=C (TYR)
     119.165     111.000      -8.165       2.700      -3.024    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.824      90.000      85.176      20.000       4.259    B|81:CA=CB=CG=CD1 (PHE)
       7.993      90.000      82.007      20.000       4.100    B|53:CA=CB=CG=CD1 (TRP)
       9.290      90.000      80.710      20.000       4.035    A|53:CA=CB=CG=CD1 (TRP)
     119.890      60.000     -59.890      15.000      -3.993    A|22:CB=CG=CD=CE (LYS)
      10.486      90.000      79.514      20.000       3.976    A|81:CA=CB=CG=CD1 (PHE)
    -119.398     -60.000      59.398      15.000       3.960    B|234:N=CA=CB=CG (LYS)
    -120.719    -180.000     -59.281      15.000      -3.952    A|60:N=CA=CB=CG (MET)
    -120.996    -180.000     -59.004      15.000      -3.934    B|60:N=CA=CB=CG (MET)
      11.615      90.000      78.385      20.000       3.919    A|139:CA=CB=CG=CD1 (TYR)
       1.437      60.000      58.563      15.000       3.904    B|215:N=CA=CB=CG (LEU)
    -121.645    -180.000     -58.355      15.000      -3.890    A|31:N=CA=CB=CG (LEU)
      12.386      90.000      77.614      20.000       3.881    B|139:CA=CB=CG=CD1 (TYR)
    -117.914     -60.000      57.914      15.000       3.861    B|31:N=CA=CB=CG (LEU)
    -122.240    -180.000     -57.760      15.000      -3.851    B|242:N=CA=CB=CG2 (THR)
    -116.827     -60.000      56.827      15.000       3.788    A|206:CB=CG=CD=CE (LYS)
    -116.111     -60.000      56.111      15.000       3.741    A|122:CB=CG=CD=CE (LYS)
    -115.882     -60.000      55.882      15.000       3.725    B|206:CB=CG=CD=CE (LYS)
    -124.633    -180.000     -55.367      15.000      -3.691    B|275:CA=CB=CG=CD (ARG)
    -124.669    -180.000     -55.331      15.000      -3.689    A|275:CA=CB=CG=CD (ARG)
    -125.750    -180.000     -54.250      15.000      -3.617    B|287:N=CA=CB=SG (CYS)
     125.879     180.000      54.121      15.000       3.608    A|16:CG=CD=CE=NZ (LYS)
    -126.227    -180.000     -53.773      15.000      -3.585    B|20:N=CA=CB=CG (LEU)
     126.263     180.000      53.737      15.000       3.582    A|111:CA=CB=CG=CD2 (LEU)
     126.302     180.000      53.698      15.000       3.580    B|111:CA=CB=CG=CD2 (LEU)
    -126.542    -180.000     -53.458      15.000      -3.564    A|287:N=CA=CB=SG (CYS)
     113.250      60.000     -53.250      15.000      -3.550    A|58:CA=CB=CG=CD2 (LEU)
    -113.181     -60.000      53.181      15.000       3.545    B|208:N=CA=CB=CG (LEU)
    -111.765     -60.000      51.765      15.000       3.451    B|94:N=CA=CB=CG (GLU)
    -128.389    -180.000     -51.611      15.000      -3.441    B|223:N=CA=CB=CG (MET)
     129.475     180.000      50.525      15.000       3.368    B|289:CA=CB=CG=CD2 (LEU)
     129.558     180.000      50.442      15.000       3.363    A|289:CA=CB=CG=CD2 (LEU)
    -130.134    -180.000     -49.866      15.000      -3.324    A|292:N=CA=CB=CG (ARG)
    -109.783     -60.000      49.783      15.000       3.319    A|122:N=CA=CB=CG (LYS)
    -130.502    -180.000     -49.498      15.000      -3.300    B|292:N=CA=CB=CG (ARG)
     130.732     180.000      49.268      15.000       3.285    B|220:CA=CB=CG=SD (MET)
    -130.958    -180.000     -49.042      15.000      -3.269    A|12:N=CA=CB=CG (LEU)
     -11.303     -60.000     -48.697      15.000      -3.246    B|72:N=CA=CB=CG (ARG)
    -131.833    -180.000     -48.167      15.000      -3.211    B|260:N=CA=CB=CG (MET)
     131.989     180.000      48.011      15.000       3.201    B|104:CA=CB=CG=CD2 (LEU)
    -107.998     -60.000      47.998      15.000       3.200    B|41:CA=CB=CG=CD2 (LEU)
    -132.144    -180.000     -47.856      15.000      -3.190    A|7:N=CA=CB=CG2 (THR)
    -107.389     -60.000      47.389      15.000       3.159    A|41:CA=CB=CG=CD2 (LEU)
    -107.218     -60.000      47.218      15.000       3.148    A|209:N=CA=CB=CG (GLU)
    -133.604    -180.000     -46.396      15.000      -3.093    A|182:CA=CB=CG=CD2 (LEU)
    -133.825    -180.000     -46.175      15.000      -3.078    B|182:CA=CB=CG=CD2 (LEU)
    -105.995     -60.000      45.995      15.000       3.066    B|209:N=CA=CB=CG (GLU)
    -134.290    -180.000     -45.710      15.000      -3.047    B|117:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.079       0.020       3.967    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
       3.112       3.870       0.758       0.200       3.791    B|215:CB(LEU)=B|216:CA(PRO)
       2.896       3.590       0.694       0.200       3.471    A|111:CA=CD1 (LEU)
       2.902       3.590       0.688       0.200       3.441    B|111:CA=CD1 (LEU)
       2.778       3.460       0.682       0.200       3.409    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.930       3.590       0.660       0.200       3.300    A|289:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.284    A|58:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.283    B|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.263    B|31:CA=CD2 (LEU)
       2.619       3.270       0.651       0.200       3.255    A|86:O(ASP)=A|87:C(PRO)
       2.794       3.440       0.646       0.200       3.229    A|93:O(LEU)=A|94:CB(GLU)
       2.956       3.570       0.614       0.200       3.068    B|18:CA(VAL)=B|19:CD(PRO)
       3.258       3.870       0.612       0.200       3.059    B|186:CB(HIS)=B|187:CA(PRO)
       2.962       3.570       0.608       0.200       3.041    A|86:CA(ASP)=A|87: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)
             5.38                A|21:O (ILE)         
             5.29                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.38                A|21:CG2 (ILE)       
             3.38                A|21:CA (ILE)        
             3.26                A|28:CG (LEU)        
             3.25                B|28:CG (LEU)        
             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)        
            95.09                A|35:CG (GLN)        
            95.09                B|35:CG (GLN)        
            94.84                A|154:OG1 (THR)      
            94.84                B|154:OG1 (THR)      
            91.19                B|31:CD2 (LEU)       
            91.19                A|31:CD2 (LEU)       
            90.78                A|154:CG2 (THR)      
            90.78                B|154:CG2 (THR)      
            89.70                A|28:CD1 (LEU)       
            89.70                B|28:CD1 (LEU)       
            89.34                B|260:CG (MET)       
            89.34                A|260:CG (MET)       
            89.00                A|104:CD1 (LEU)      
            89.00                B|104:CD1 (LEU)      
            88.06                B|177:OE1 (GLN)      
            88.06                A|177:OE1 (GLN)      
            86.78                B|22:CG (LYS)        
            86.78                A|22:CG (LYS)        
            86.70                A|260:CE (MET)       
            86.70                B|260:CE (MET)       
            86.55                B|104:CD2 (LEU)      
            86.55                A|104:CD2 (LEU)      
            86.08                B|177:NE2 (GLN)      
            86.08                A|177:NE2 (GLN)      
            85.39                A|26:OE2 (GLU)       
            85.39                B|26:OE2 (GLU)       
            83.88                A|230:CE (LYS)       
            83.88                B|230:CE (LYS)       
            81.76                A|28:CD2 (LEU)       
            81.76                B|28:CD2 (LEU)       
            80.68                B|31:CD1 (LEU)       
            80.68                A|31:CD1 (LEU)       
            80.44                A|116:NE2 (GLN)      
            80.44                B|116:NE2 (GLN)      
            80.30                A|26:OE1 (GLU)       
            80.30                B|26:OE1 (GLU)       
            79.34                A|230:CD (LYS)       
            79.34                B|230:CD (LYS)       
            78.71                A|35:OE1 (GLN)       
            78.71                B|35:OE1 (GLN)       
            77.86                B|116:OE1 (GLN)      
            77.86                A|116:OE1 (GLN)      
            75.23                A|9:CD (ARG)         
            75.23                B|9:CD (ARG)         
            75.18                A|9:CG (ARG)         
            75.18                B|9:CG (ARG)         
            74.42                B|120:OD2 (ASP)      
            74.42                A|120:OD2 (ASP)      
            73.01                B|230:NZ (LYS)       
            73.01                A|230:NZ (LYS)       
            72.96                B|35:NE2 (GLN)       
            72.96                A|35:NE2 (GLN)       
            72.24                B|120:OD1 (ASP)      
            72.24                A|120:OD1 (ASP)      
            67.41                B|23:CE1 (TYR)       
            67.41                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.381
         7.5     A|10:C(PRO)         
         7.3     A|186:CA(HIS)       
         7.3     A|86:CA(ASP)        
         7.0     B|155:C(TRP)        
         6.3     B|10:C(PRO)         
         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)         
         5.9     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.6     A|86:N(ASP)         
         5.5     A|187:CD(PRO)       
         5.5     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.1     A|87:C(PRO)         
         5.0     A|186:CB(HIS)       
         5.0     B|186:CA(HIS)       
         4.9     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.9     A|186:O(HIS)        
         4.8     B|156:CA(ASP)       
         4.7     B|86:N(ASP)         
         4.6     A|84:C(VAL)         
         4.6     A|90:CD(PRO)        
         4.6     A|187:N(PRO)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     B|104:CD1(LEU)      
         4.5     A|89:O(GLU)         
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     B|222:O(PHE)        
         4.4     A|186:C(HIS)        
         4.4     A|86:C(ASP)         
         4.3     B|186:CB(HIS)       
         4.3     B|216:CA(PRO)       
         4.3     A|89:CA(GLU)        
         4.3     A|9:CA(ARG)         
         4.2     B|11:CA(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|90:N(PRO)         
         4.2     A|89:CB(GLU)        
         4.2     A|89:C(GLU)         
         4.2     B|11:C(PRO)         
         4.1     A|84:CA(VAL)        
         4.1     B|46:O(TYR)         
         4.1     B|114:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.0     B|111:CA(LEU)       
         4.0     B|84:C(VAL)         
         4.0     B|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     B|89:CA(GLU)        
         4.0     B|87:CA(PRO)        
         4.0     A|111:CA(LEU)       
         4.0     A|90:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         3.9     A|11:N(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     A|58:CA(LEU)        
         3.9     B|289:CA(LEU)       
         3.9     B|90:C(PRO)         
         3.9     A|154:CA(THR)       
         3.9     B|155:CA(TRP)       
         3.9     B|104:CA(LEU)       
         3.9     B|122:N(LYS)        
         3.8     A|131:CA(ASN)       
         3.8     B|89:CB(GLU)        
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     A|187:C(PRO)        
         3.8     B|9:O(ARG)          
         3.8     A|114:CA(LEU)       
         3.8     A|90:CA(PRO)        
         3.7     B|86:C(ASP)         
         3.7     A|131:C(ASN)        
         3.7     A|292:CA(ARG)       
         3.7     B|292:CA(ARG)       
         3.7     B|90:CD(PRO)        
         3.7     B|178:CB(GLU)       
         3.6     A|99:CA(THR)        
         3.6     A|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|154:CG2(THR)      
         3.6     B|122:CA(LYS)       
         3.6     A|100:CA(PRO)       
         3.6     A|185:O(THR)        
         3.6     B|199:CA(ASN)       
         3.6     A|45:CA(THR)        
         3.5     A|81:CD1(PHE)       
         3.5     B|139:CD1(TYR)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
