 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0103       0.525      2603.01       0.552
     ANGL bond angles (degs)        6406       2.000        1.24       0.777      7734.70       1.207
     TORS split-harmonic tors       1049       0.000       23.30       1.489         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.30                  3180.03       3.031
     TRIG.onal planes (angs)         110       2.000      0.0086       0.431        40.87       0.372
     PLAN general plane (angs)       666       5.000      0.0159       0.796      2109.73       3.168
     BCORrelations (angs*2)         4718      20.000       1.565       0.267      6732.08       1.427
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             31209.68
     CHIRAL (gelly semiharmon)       584       5.000                                 8.67
     SIM similarity restraint for NCS and/or TARGET                               9836.54
     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                           2.99 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.4 sigs   135.22 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.243  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.650       1.506      -0.144       0.039      -3.691    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.224     121.700     -13.524       2.500      -5.409    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.004     121.700     -11.304       2.500      -4.522    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.961     111.000      12.039       2.700       4.459    B|222:N=CA=C (PHE)
      99.278     111.000      11.722       2.700       4.342    A|86:N=CA=C (ASP)
      99.386     111.000      11.614       2.700       4.302    B|218:N=CA=C (GLU)
     136.772     127.000      -9.772       2.400      -4.072    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.300     111.600     -10.700       2.700      -3.963    B|185:CB=CA=C (THR)
     100.469     111.000      10.531       2.700       3.900    A|186:N=CA=C (HIS)
     131.108     121.700      -9.408       2.500      -3.763    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.099     121.700      -9.399       2.500      -3.760    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.899     121.700      -9.199       2.500      -3.680    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.782     121.700      -9.082       2.500      -3.633    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.748     121.700      -9.048       2.500      -3.619    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.332     110.500     -10.832       3.000      -3.611    B|104:CD1=CG=CD2 (LEU)
     101.286     111.000       9.714       2.700       3.598    B|155:N=CA=C (TRP)
     127.152     117.100     -10.052       2.800      -3.590    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.685     111.000      -9.685       2.700      -3.587    B|86:N=CA=C (ASP)
     123.356     115.300      -8.056       2.300      -3.502    B|215:CA=CB=CG (LEU)
     130.381     121.700      -8.681       2.500      -3.472    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.162     111.000      -9.162       2.700      -3.393    B|239:N=CA=C (ASN)
     120.161     111.000      -9.161       2.700      -3.393    A|239:N=CA=C (ASN)
     101.860     111.000       9.140       2.700       3.385    A|93:N=CA=C (LEU)
     120.774     112.100      -8.674       2.600      -3.336    A|87:N=CA=C (PRO)
     114.777     121.100       6.323       1.900       3.328    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.721     111.000      -8.721       2.700      -3.230    A|147:N=CA=C (LYS)
     119.668     111.000      -8.668       2.700      -3.211    B|122:N=CA=C (LYS)
     116.380     110.300      -6.080       1.900      -3.200    A|154:N=CA=CB (THR)
     118.371     111.700      -6.671       2.100      -3.177    A|87:CB=CA=C (PRO)
     113.639     120.600       6.961       2.200       3.164    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.353     113.400      -6.953       2.200      -3.160    B|178:CA=CB=CG (GLU)
     102.533     111.000       8.467       2.700       3.136    B|223:N=CA=C (MET)
     119.318     111.000      -8.318       2.700      -3.081    B|292:N=CA=C (ARG)
     116.098     110.600      -5.498       1.800      -3.055    A|9:N=CA=CB (ARG)
     129.293     121.700      -7.593       2.500      -3.037    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.200     111.000      -8.200       2.700      -3.037    B|147:N=CA=C (LYS)
     116.438     110.400      -6.038       2.000      -3.019    B|89:CB=CA=C (GLU)
     116.033     110.600      -5.433       1.800      -3.018    B|156:N=CA=CB (ASP)
     102.867     111.000       8.133       2.700       3.012    B|46:N=CA=C (TYR)
     129.218     121.700      -7.518       2.500      -3.007    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.393     110.400       6.007       2.000       3.004    B|178:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.633      90.000      87.367      20.000       4.368    B|81:CA=CB=CG=CD1 (PHE)
       8.267      90.000      81.733      20.000       4.087    A|81:CA=CB=CG=CD1 (PHE)
       8.348      90.000      81.652      20.000       4.083    B|53:CA=CB=CG=CD1 (TRP)
       9.375      90.000      80.625      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.051    -180.000     -59.949      15.000      -3.997    B|60:N=CA=CB=CG (MET)
    -119.452     -60.000      59.452      15.000       3.963    A|220:N=CA=CB=CG (MET)
    -119.357     -60.000      59.357      15.000       3.957    A|60:N=CA=CB=CG (MET)
    -119.171     -60.000      59.171      15.000       3.945    B|58:N=CA=CB=CG (LEU)
     118.955      60.000     -58.955      15.000      -3.930    B|289:CA=CB=CG=CD2 (LEU)
     118.860      60.000     -58.860      15.000      -3.924    A|289:CA=CB=CG=CD2 (LEU)
     121.266     180.000      58.734      15.000       3.916    A|22:CB=CG=CD=CE (LYS)
     121.628     180.000      58.372      15.000       3.891    B|220:CA=CB=CG=SD (MET)
    -118.343     -60.000      58.343      15.000       3.890    A|93:CA=CB=CG=CD2 (LEU)
      12.401      90.000      77.599      20.000       3.880    A|139:CA=CB=CG=CD1 (TYR)
    -122.130    -180.000     -57.870      15.000      -3.858    B|31:N=CA=CB=CG (LEU)
     122.213     180.000      57.787      15.000       3.852    A|94:CA=CB=CG=CD (GLU)
      12.992      90.000      77.008      20.000       3.850    B|139:CA=CB=CG=CD1 (TYR)
    -117.569     -60.000      57.569      15.000       3.838    B|208:N=CA=CB=CG (LEU)
    -123.671    -180.000     -56.329      15.000      -3.755    B|20:N=CA=CB=CG (LEU)
     116.183      60.000     -56.183      15.000      -3.746    A|122:CA=CB=CG=CD (LYS)
    -124.052    -180.000     -55.948      15.000      -3.730    B|287:N=CA=CB=SG (CYS)
    -124.978    -180.000     -55.022      15.000      -3.668    A|58:N=CA=CB=CG (LEU)
    -125.248    -180.000     -54.752      15.000      -3.650    A|287:N=CA=CB=SG (CYS)
    -125.278    -180.000     -54.722      15.000      -3.648    A|31:N=CA=CB=CG (LEU)
     125.672     180.000      54.328      15.000       3.622    B|104:CA=CB=CG=CD2 (LEU)
    -125.769    -180.000     -54.231      15.000      -3.615    B|242:N=CA=CB=CG2 (THR)
    -126.630    -180.000     -53.370      15.000      -3.558    A|122:N=CA=CB=CG (LYS)
       7.122      60.000      52.878      15.000       3.525    B|247:N=CA=CB=CG (LEU)
       7.627      60.000      52.373      15.000       3.492    B|215:N=CA=CB=CG (LEU)
    -127.894    -180.000     -52.106      15.000      -3.474    A|275:CA=CB=CG=CD (ARG)
    -127.986    -180.000     -52.014      15.000      -3.468    B|275:CA=CB=CG=CD (ARG)
     128.022     180.000      51.978      15.000       3.465    A|16:CG=CD=CE=NZ (LYS)
     128.825     180.000      51.175      15.000       3.412    A|111:CA=CB=CG=CD2 (LEU)
     110.764      60.000     -50.764      15.000      -3.384    A|201:CG=CD=CE=NZ (LYS)
     129.256     180.000      50.744      15.000       3.383    B|111:CA=CB=CG=CD2 (LEU)
    -110.589     -60.000      50.589      15.000       3.373    A|206:CB=CG=CD=CE (LYS)
    -129.657    -180.000     -50.343      15.000      -3.356    A|106:CA=CB=CG=CD (LYS)
    -110.285     -60.000      50.285      15.000       3.352    B|206:CB=CG=CD=CE (LYS)
    -129.721    -180.000     -50.279      15.000      -3.352    B|9:N=CA=CB=CG (ARG)
     129.946     180.000      50.054      15.000       3.337    B|223:CB=CG=SD=CE (MET)
    -130.548    -180.000     -49.452      15.000      -3.297    B|22:CG=CD=CE=NZ (LYS)
     130.644     180.000      49.356      15.000       3.290    A|204:CA=CB=CG1=CD1 (ILE)
     109.186      60.000     -49.186      15.000      -3.279    B|201:CG=CD=CE=NZ (LYS)
    -130.887    -180.000     -49.113      15.000      -3.274    A|289:N=CA=CB=CG (LEU)
    -131.007    -180.000     -48.993      15.000      -3.266    B|289:N=CA=CB=CG (LEU)
     108.888      60.000     -48.888      15.000      -3.259    B|154:N=CA=CB=CG2 (THR)
    -131.880    -180.000     -48.120      15.000      -3.208    A|12:N=CA=CB=CG (LEU)
    -131.891    -180.000     -48.109      15.000      -3.207    A|186:N=CA=CB=CG (HIS)
    -132.508    -180.000     -47.492      15.000      -3.166    B|260:N=CA=CB=CG (MET)
      13.244      60.000      46.756      15.000       3.117    A|247:N=CA=CB=CG (LEU)
    -133.413    -180.000     -46.587      15.000      -3.106    B|94:N=CA=CB=CG (GLU)
    -105.979     -60.000      45.979      15.000       3.065    A|209:N=CA=CB=CG (GLU)
    -134.541    -180.000     -45.459      15.000      -3.031    A|7:N=CA=CB=CG2 (THR)
    -105.317     -60.000      45.317      15.000       3.021    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.076       0.020       3.809    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
       2.471       3.270       0.799       0.200       3.996    A|185:C(THR)=A|186:O(HIS)
       3.104       3.870       0.766       0.200       3.832    B|215:CB(LEU)=B|216:CA(PRO)
       2.460       3.190       0.730       0.200       3.650    A|186:O(HIS)=A|187:CD(PRO)
       2.871       3.590       0.719       0.200       3.595    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.546    B|111:CA=CD1 (LEU)
       2.572       3.270       0.698       0.200       3.491    A|86:O(ASP)=A|87:C(PRO)
       2.744       3.440       0.696       0.200       3.482    B|222:O(PHE)=B|223:CB(MET)
       2.755       3.440       0.685       0.200       3.425    A|93:O(LEU)=A|94:CB(GLU)
       2.816       3.470       0.654       0.200       3.268    B|218:O(GLU)=B|219:CB(THR)
       2.873       3.520       0.647       0.200       3.237    B|184:CG=NH1 (ARG)
       2.944       3.590       0.646       0.200       3.228    B|31:CA=CD2 (LEU)
       2.895       3.540       0.645       0.200       3.223    B|122:CB=CE (LYS)
       2.946       3.590       0.644       0.200       3.220    A|289:CA=CD1 (LEU)
       2.950       3.590       0.640       0.200       3.198    B|289:CA=CD1 (LEU)
       3.248       3.880       0.632       0.200       3.159    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.968       3.590       0.622       0.200       3.111    A|58:CA=CD1 (LEU)
       3.071       3.690       0.619       0.200       3.097    A|87:C(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.954       3.570       0.616       0.200       3.079    A|86:CA(ASP)=A|87:CD(PRO)
       2.976       3.590       0.614       0.200       3.072    B|104:CA=CD1 (LEU)
       2.439       3.040       0.601       0.200       3.003    A|185:O(THR)=A|186:O(HIS)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             5.11                A|7:C (THR)          
             4.83                A|7:O (THR)          
             4.72                A|156:N (ASP)        
             4.68                A|21:O (ILE)         
             4.63                B|156:N (ASP)        
             3.38                A|21:CG2 (ILE)       
             3.11                A|21:CA (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)        
            96.24                B|35:CG (GLN)        
            96.24                A|35:CG (GLN)        
            93.95                A|154:CG2 (THR)      
            93.95                B|154:CG2 (THR)      
            93.61                A|28:CD1 (LEU)       
            93.61                B|28:CD1 (LEU)       
            93.09                A|31:CD2 (LEU)       
            93.09                B|31:CD2 (LEU)       
            89.89                A|260:CG (MET)       
            89.89                B|260:CG (MET)       
            88.82                A|104:CD1 (LEU)      
            88.82                B|104:CD1 (LEU)      
            87.88                A|177:OE1 (GLN)      
            87.88                B|177:OE1 (GLN)      
            86.68                B|260:CE (MET)       
            86.68                A|260:CE (MET)       
            86.18                B|22:CG (LYS)        
            86.18                A|22:CG (LYS)        
            85.87                B|177:NE2 (GLN)      
            85.87                A|177:NE2 (GLN)      
            85.68                A|104:CD2 (LEU)      
            85.68                B|104:CD2 (LEU)      
            85.33                B|230:CE (LYS)       
            85.33                A|230:CE (LYS)       
            84.99                A|154:OG1 (THR)      
            84.99                B|154:OG1 (THR)      
            83.28                A|26:OE2 (GLU)       
            83.28                B|26:OE2 (GLU)       
            82.48                A|28:CD2 (LEU)       
            82.48                B|28:CD2 (LEU)       
            82.30                B|31:CD1 (LEU)       
            82.30                A|31:CD1 (LEU)       
            82.17                B|234:CG (LYS)       
            82.17                A|234:CG (LYS)       
            82.15                A|230:CD (LYS)       
            82.15                B|230:CD (LYS)       
            80.87                A|234:CD (LYS)       
            80.87                B|234:CD (LYS)       
            80.83                A|116:NE2 (GLN)      
            80.83                B|116:NE2 (GLN)      
            79.66                B|26:OE1 (GLU)       
            79.66                A|26:OE1 (GLU)       
            79.27                B|35:OE1 (GLN)       
            79.27                A|35:OE1 (GLN)       
            78.88                A|116:OE1 (GLN)      
            78.88                B|116:OE1 (GLN)      
            78.26                A|9:CG (ARG)         
            78.26                B|9:CG (ARG)         
            76.42                A|9:CD (ARG)         
            76.42                B|9:CD (ARG)         
            74.79                A|120:OD2 (ASP)      
            74.79                B|120:OD2 (ASP)      
            74.61                A|230:NZ (LYS)       
            74.61                B|230:NZ (LYS)       
            73.80                B|35:NE2 (GLN)       
            73.80                A|35:NE2 (GLN)       
            72.20                A|120:OD1 (ASP)      
            72.20                B|120:OD1 (ASP)      
            71.17                B|230:CG (LYS)       
            71.17                A|230:CG (LYS)       
            68.90                B|23:CE1 (TYR)       
            68.90                A|23:CE1 (TYR)       
            66.07                A|234:CE (LYS)       
            66.07                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.439
        11.4     A|186:O(HIS)        
         9.3     A|186:C(HIS)        
         8.0     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.8     A|87:C(PRO)         
         7.6     A|10:C(PRO)         
         7.6     A|187:N(PRO)        
         7.4     A|186:CA(HIS)       
         7.0     B|155:C(TRP)        
         6.9     B|215:CB(LEU)       
         6.9     A|187:CA(PRO)       
         6.5     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.4     A|86:N(ASP)         
         6.3     A|87:CA(PRO)        
         6.2     A|86:O(ASP)         
         6.2     A|185:C(THR)        
         6.1     B|222:O(PHE)        
         6.0     A|217:O(GLU)        
         5.8     A|85:C(ASN)         
         5.8     A|10:CA(PRO)        
         5.8     A|247:CD2(LEU)      
         5.8     B|215:CA(LEU)       
         5.7     B|186:CA(HIS)       
         5.6     B|10:CA(PRO)        
         5.6     B|187:CA(PRO)       
         5.4     A|215:CD2(LEU)      
         5.3     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     B|86:CA(ASP)        
         5.1     A|185:O(THR)        
         5.1     B|109:CA(LEU)       
         5.1     A|11:CA(PRO)        
         5.0     A|86:OD1(ASP)       
         4.9     A|186:N(HIS)        
         4.9     A|9:CA(ARG)         
         4.8     B|156:N(ASP)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.6     A|87:CB(PRO)        
         4.6     A|94:CB(GLU)        
         4.5     B|46:CA(TYR)        
         4.5     A|93:C(LEU)         
         4.5     B|216:CA(PRO)       
         4.5     A|46:CA(TYR)        
         4.4     B|89:CA(GLU)        
         4.4     A|84:C(VAL)         
         4.4     A|207:CG2(ILE)      
         4.4     B|85:CA(ASN)        
         4.4     B|86:N(ASP)         
         4.4     B|222:C(PHE)        
         4.3     B|122:CB(LYS)       
         4.3     A|89:CB(GLU)        
         4.3     B|186:C(HIS)        
         4.3     B|223:CB(MET)       
         4.2     B|104:CA(LEU)       
         4.2     A|11:N(PRO)         
         4.2     B|184:CG(ARG)       
         4.2     B|11:CA(PRO)        
         4.1     B|20:CA(LEU)        
         4.1     B|122:N(LYS)        
         4.1     B|155:CA(TRP)       
         4.1     A|84:CA(VAL)        
         4.1     B|90:CD(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|9:CA(ARG)         
         4.1     B|114:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.0     B|218:N(GLU)        
         4.0     A|86:C(ASP)         
         4.0     A|152:O(PRO)        
         4.0     A|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     B|9:O(ARG)          
         4.0     B|90:C(PRO)         
         4.0     A|89:O(GLU)         
         4.0     B|152:O(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|87:CA(PRO)        
         3.9     B|11:C(PRO)         
         3.9     B|84:C(VAL)         
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.8     B|219:CB(THR)       
         3.8     B|187:N(PRO)        
         3.8     B|178:CB(GLU)       
         3.8     A|114:CA(LEU)       
         3.8     A|289:CA(LEU)       
         3.8     B|90:CA(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.7     A|216:CD(PRO)       
         3.7     B|122:CA(LYS)       
         3.7     B|185:C(THR)        
         3.7     A|58:CA(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
