 
 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      2555.10       0.542
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7576.77       1.183
     TORS split-harmonic tors       1049       0.000       22.71       1.451         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.71                  3064.93       2.922
     TRIG.onal planes (angs)         110       2.000      0.0079       0.394        34.21       0.311
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2014.46       3.025
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6788.51       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5062       4.000                             30435.84
     CHIRAL (gelly semiharmon)       584       5.000                                 7.59
     SIM similarity restraint for NCS and/or TARGET                               9234.63
     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   134.99 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      -3.077    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.994     121.700     -13.294       2.500      -5.317    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.735     110.500     -13.235       3.000      -4.412    B|104:CD1=CG=CD2 (LEU)
      99.445     111.000      11.555       2.700       4.280    A|86:N=CA=C (ASP)
     121.415     111.000     -10.415       2.700      -3.857    B|86:N=CA=C (ASP)
     100.718     111.000      10.282       2.700       3.808    B|218:N=CA=C (GLU)
     130.813     121.700      -9.113       2.500      -3.645    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.686     121.700      -8.986       2.500      -3.594    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.584     121.700      -8.884       2.500      -3.553    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.492     121.700      -8.792       2.500      -3.517    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.481     121.700      -8.781       2.500      -3.512    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.517     111.000       9.483       2.700       3.512    B|222:N=CA=C (PHE)
     123.270     115.300      -7.970       2.300      -3.465    B|215:CA=CB=CG (LEU)
     116.859     110.300      -6.559       1.900      -3.452    A|154:N=CA=CB (THR)
     130.271     121.700      -8.571       2.500      -3.429    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.093     121.700      -8.393       2.500      -3.357    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     101.991     111.000       9.009       2.700       3.337    B|155:N=CA=C (TRP)
     102.009     111.000       8.991       2.700       3.330    A|94:N=CA=C (GLU)
     119.987     111.000      -8.987       2.700      -3.329    A|239:N=CA=C (ASN)
     117.055     110.400      -6.655       2.000      -3.328    A|86:CB=CA=C (ASP)
     119.251     113.600      -5.651       1.700      -3.324    A|186:CA=CB=CG (HIS)
     119.951     111.000      -8.951       2.700      -3.315    B|239:N=CA=C (ASN)
     116.609     111.000      -5.609       1.700      -3.300    B|104:CB=CG=CD1 (LEU)
     120.578     112.100      -8.478       2.600      -3.261    A|87:N=CA=C (PRO)
     119.782     111.000      -8.782       2.700      -3.253    A|147:N=CA=C (LYS)
     119.726     111.000      -8.726       2.700      -3.232    B|292:N=CA=C (ARG)
     103.749     112.100       8.351       2.600       3.212    A|90:N=CA=C (PRO)
     116.332     110.600      -5.732       1.800      -3.185    B|156:N=CA=CB (ASP)
     119.544     111.000      -8.544       2.700      -3.164    A|292:N=CA=C (ARG)
     129.465     121.700      -7.765       2.500      -3.106    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.405     121.700      -7.705       2.500      -3.082    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.755     111.000       8.245       2.700       3.054    B|223:N=CA=C (MET)
     102.779     111.000       8.221       2.700       3.045    B|46:N=CA=C (TYR)
     134.286     127.000      -7.286       2.400      -3.036    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     102.875     111.000       8.125       2.700       3.009    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.718      90.000      85.282      20.000       4.264    B|81:CA=CB=CG=CD1 (PHE)
       8.282      90.000      81.718      20.000       4.086    B|53:CA=CB=CG=CD1 (TRP)
       9.024      90.000      80.976      20.000       4.049    A|53:CA=CB=CG=CD1 (TRP)
     119.847      60.000     -59.847      15.000      -3.990    A|22:CB=CG=CD=CE (LYS)
    -120.162    -180.000     -59.838      15.000      -3.989    A|60:N=CA=CB=CG (MET)
      10.230      90.000      79.770      20.000       3.989    A|81:CA=CB=CG=CD1 (PHE)
    -120.196    -180.000     -59.804      15.000      -3.987    B|60:N=CA=CB=CG (MET)
      11.816      90.000      78.184      20.000       3.909    A|139:CA=CB=CG=CD1 (TYR)
    -118.332     -60.000      58.332      15.000       3.889    B|31:N=CA=CB=CG (LEU)
      12.454      90.000      77.546      20.000       3.877    B|139:CA=CB=CG=CD1 (TYR)
       2.121      60.000      57.879      15.000       3.859    B|215:N=CA=CB=CG (LEU)
    -122.514    -180.000     -57.486      15.000      -3.832    A|31:N=CA=CB=CG (LEU)
    -122.680    -180.000     -57.320      15.000      -3.821    B|242:N=CA=CB=CG2 (THR)
    -115.603     -60.000      55.603      15.000       3.707    B|94:N=CA=CB=CG (GLU)
    -115.429     -60.000      55.429      15.000       3.695    A|206:CB=CG=CD=CE (LYS)
    -115.173     -60.000      55.173      15.000       3.678    B|206:CB=CG=CD=CE (LYS)
    -125.051    -180.000     -54.949      15.000      -3.663    A|275:CA=CB=CG=CD (ARG)
    -125.057    -180.000     -54.943      15.000      -3.663    B|275:CA=CB=CG=CD (ARG)
    -114.297     -60.000      54.297      15.000       3.620    B|208:N=CA=CB=CG (LEU)
     114.290      60.000     -54.290      15.000      -3.619    A|58:CA=CB=CG=CD2 (LEU)
    -125.843    -180.000     -54.157      15.000      -3.610    B|287:N=CA=CB=SG (CYS)
    -113.644     -60.000      53.644      15.000       3.576    B|234:N=CA=CB=CG (LYS)
    -113.529     -60.000      53.529      15.000       3.569    A|122:CB=CG=CD=CE (LYS)
    -126.612    -180.000     -53.388      15.000      -3.559    A|287:N=CA=CB=SG (CYS)
    -126.680    -180.000     -53.320      15.000      -3.555    B|20:N=CA=CB=CG (LEU)
     126.782     180.000      53.218      15.000       3.548    B|111:CA=CB=CG=CD2 (LEU)
     127.084     180.000      52.916      15.000       3.528    A|111:CA=CB=CG=CD2 (LEU)
    -112.654     -60.000      52.654      15.000       3.510    A|122:N=CA=CB=CG (LYS)
     127.417     180.000      52.583      15.000       3.506    A|16:CG=CD=CE=NZ (LYS)
     127.585     180.000      52.415      15.000       3.494    B|289:CA=CB=CG=CD2 (LEU)
     127.602     180.000      52.398      15.000       3.493    A|289:CA=CB=CG=CD2 (LEU)
     128.852     180.000      51.148      15.000       3.410    B|220:CA=CB=CG=SD (MET)
    -130.787    -180.000     -49.213      15.000      -3.281    A|12:N=CA=CB=CG (LEU)
     130.974     180.000      49.026      15.000       3.268    B|104:CA=CB=CG=CD2 (LEU)
    -131.332    -180.000     -48.668      15.000      -3.245    A|292:N=CA=CB=CG (ARG)
     -11.608     -60.000     -48.392      15.000      -3.226    B|72:N=CA=CB=CG (ARG)
    -131.610    -180.000     -48.390      15.000      -3.226    B|292:N=CA=CB=CG (ARG)
    -131.853    -180.000     -48.147      15.000      -3.210    A|7:N=CA=CB=CG2 (THR)
    -131.900    -180.000     -48.100      15.000      -3.207    B|260:N=CA=CB=CG (MET)
    -107.068     -60.000      47.068      15.000       3.138    A|209:N=CA=CB=CG (GLU)
    -106.662     -60.000      46.662      15.000       3.111    B|41:CA=CB=CG=CD2 (LEU)
    -133.611    -180.000     -46.389      15.000      -3.093    A|182:CA=CB=CG=CD2 (LEU)
    -106.232     -60.000      46.232      15.000       3.082    A|41:CA=CB=CG=CD2 (LEU)
    -106.017     -60.000      46.017      15.000       3.068    B|209:N=CA=CB=CG (GLU)
    -134.059    -180.000     -45.941      15.000      -3.063    B|182:CA=CB=CG=CD2 (LEU)
    -134.196    -180.000     -45.804      15.000      -3.054    B|223:N=CA=CB=CG (MET)
    -134.626    -180.000     -45.374      15.000      -3.025    A|186:N=CA=CB=CG (HIS)
    -105.348     -60.000      45.348      15.000       3.023    A|58:N=CA=CB=CG (LEU)
     134.728     180.000      45.272      15.000       3.018    B|201:CG=CD=CE=NZ (LYS)
     105.179      60.000     -45.179      15.000      -3.012    B|223:CB=CG=SD=CE (MET)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.074       0.020       3.676    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       3.860    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.110       3.870       0.760       0.200       3.801    B|215:CB(LEU)=B|216:CA(PRO)
       2.889       3.590       0.701       0.200       3.505    A|111:CA=CD1 (LEU)
       2.892       3.590       0.698       0.200       3.489    B|111:CA=CD1 (LEU)
       2.927       3.590       0.663       0.200       3.314    A|58:CA=CD1 (LEU)
       2.928       3.590       0.662       0.200       3.311    A|289:CA=CD1 (LEU)
       2.608       3.270       0.662       0.200       3.310    A|86:O(ASP)=A|87:C(PRO)
       2.782       3.440       0.658       0.200       3.289    A|93:O(LEU)=A|94:CB(GLU)
       2.932       3.590       0.658       0.200       3.289    B|31:CA=CD2 (LEU)
       2.933       3.590       0.657       0.200       3.284    B|289:CA=CD1 (LEU)
       2.956       3.570       0.614       0.200       3.068    B|18:CA(VAL)=B|19:CD(PRO)
       2.828       3.440       0.612       0.200       3.059    A|217:O(GLU)=A|218:CB(GLU)
 

  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)        
             3.35                A|28:CG (LEU)        
             3.33                B|28:CG (LEU)        
             3.25                A|21:CA (ILE)        
             3.21                A|21:CG1 (ILE)       
             3.21                A|7:C (THR)          
             3.10                A|21:CG2 (ILE)       
             3.01                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                A|35:CG (GLN)        
            95.15                B|35:CG (GLN)        
            93.93                B|154:OG1 (THR)      
            93.93                A|154:OG1 (THR)      
            91.59                A|154:CG2 (THR)      
            91.59                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)       
            89.35                A|260:CG (MET)       
            89.35                B|260:CG (MET)       
            89.04                B|104:CD1 (LEU)      
            89.04                A|104:CD1 (LEU)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            87.00                B|22:CG (LYS)        
            87.00                A|22:CG (LYS)        
            86.67                B|260:CE (MET)       
            86.67                A|260:CE (MET)       
            86.19                B|104:CD2 (LEU)      
            86.19                A|104:CD2 (LEU)      
            86.10                B|177:NE2 (GLN)      
            86.10                A|177:NE2 (GLN)      
            84.97                B|26:OE2 (GLU)       
            84.97                A|26:OE2 (GLU)       
            84.39                B|230:CE (LYS)       
            84.39                A|230:CE (LYS)       
            81.73                A|28:CD2 (LEU)       
            81.73                B|28:CD2 (LEU)       
            80.78                A|116:NE2 (GLN)      
            80.78                B|116:NE2 (GLN)      
            80.76                A|31:CD1 (LEU)       
            80.76                B|31:CD1 (LEU)       
            80.25                B|230:CD (LYS)       
            80.25                A|230:CD (LYS)       
            80.14                A|26:OE1 (GLU)       
            80.14                B|26:OE1 (GLU)       
            79.19                A|35:OE1 (GLN)       
            79.19                B|35:OE1 (GLN)       
            77.82                A|116:OE1 (GLN)      
            77.82                B|116:OE1 (GLN)      
            75.78                A|9:CG (ARG)         
            75.78                B|9:CG (ARG)         
            75.35                A|9:CD (ARG)         
            75.35                B|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)       
            73.13                B|35:NE2 (GLN)       
            73.13                A|35:NE2 (GLN)       
            72.60                A|120:OD1 (ASP)      
            72.60                B|120:OD1 (ASP)      
            67.30                A|23:CE1 (TYR)       
            67.30                B|23:CE1 (TYR)       
            67.09                A|234:CG (LYS)       
            67.09                B|234:CG (LYS)       
            62.82                A|234:CE (LYS)       
            62.82                B|234:CE (LYS)       
            62.15                A|234:CD (LYS)       
            62.15                B|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.384
         7.5     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.6     B|10:C(PRO)         
         6.6     A|186:CA(HIS)       
         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|86:N(ASP)         
         5.6     A|85:C(ASN)         
         5.6     A|187:CD(PRO)       
         5.5     B|10:CA(PRO)        
         5.5     B|215:CA(LEU)       
         5.4     A|186:O(HIS)        
         5.4     A|87:C(PRO)         
         5.2     A|93:O(LEU)         
         5.1     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.8     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     B|222:O(PHE)        
         4.6     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|86:C(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.4     A|186:C(HIS)        
         4.4     B|104:CD1(LEU)      
         4.4     B|216:CA(PRO)       
         4.3     A|9:CA(ARG)         
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.3     A|186:CB(HIS)       
         4.3     A|187:C(PRO)        
         4.3     B|186:CB(HIS)       
         4.3     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     A|215:CD2(LEU)      
         4.2     B|20:CA(LEU)        
         4.2     A|84:CA(VAL)        
         4.1     A|94:CB(GLU)        
         4.1     B|89:CA(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|104:CA(LEU)       
         4.1     B|11:C(PRO)         
         4.1     B|85:CA(ASN)        
         4.0     A|90:C(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     B|114:CA(LEU)       
         4.0     B|46:O(TYR)         
         4.0     A|111:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     A|11:N(PRO)         
         4.0     A|90:N(PRO)         
         4.0     A|89:C(GLU)         
         4.0     A|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     B|122:N(LYS)        
         3.9     A|58:CA(LEU)        
         3.9     B|84:C(VAL)         
         3.9     A|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     B|90:C(PRO)         
         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     A|152:O(PRO)        
         3.8     B|152:O(PRO)        
         3.8     B|292:C(ARG)        
         3.8     B|90:CD(PRO)        
         3.8     A|131:C(ASN)        
         3.7     B|292:CA(ARG)       
         3.7     A|90:CA(PRO)        
         3.7     A|292:C(ARG)        
         3.7     A|292:CA(ARG)       
         3.7     A|114:CA(LEU)       
         3.7     B|178:CB(GLU)       
         3.7     B|86:C(ASP)         
         3.7     B|89:CB(GLU)        
         3.7     B|9:O(ARG)          
         3.7     B|122:CB(LYS)       
         3.7     B|122:CA(LYS)       
         3.6     B|218:N(GLU)        
         3.6     A|199:CA(ASN)       
         3.6     A|99:CA(THR)        
         3.6     A|185:O(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)
