 
 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      2570.08       0.545
     ANGL bond angles (degs)        6406       2.000        1.23       0.770      7598.22       1.186
     TORS split-harmonic tors       1049       0.000       22.66       1.448         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.66                  3055.14       2.912
     TRIG.onal planes (angs)         110       2.000      0.0078       0.389        33.30       0.303
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2010.53       3.019
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6795.41       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5072       4.000                             30408.05
     CHIRAL (gelly semiharmon)       584       5.000                                 6.59
     SIM similarity restraint for NCS and/or TARGET                               9199.68
     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   134.93 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.232  (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      -3.191    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.933     121.700     -13.233       2.500      -5.293    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.201     110.500     -13.701       3.000      -4.567    B|104:CD1=CG=CD2 (LEU)
      99.445     111.000      11.555       2.700       4.280    A|86:N=CA=C (ASP)
     100.616     111.000      10.384       2.700       3.846    B|218:N=CA=C (GLU)
     121.007     111.000     -10.007       2.700      -3.706    B|86:N=CA=C (ASP)
     130.833     121.700      -9.133       2.500      -3.653    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.591     121.700      -8.891       2.500      -3.556    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     116.950     110.300      -6.650       1.900      -3.500    A|154:N=CA=CB (THR)
     130.445     121.700      -8.745       2.500      -3.498    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.412     121.700      -8.712       2.500      -3.485    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.346     121.700      -8.646       2.500      -3.459    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.310     121.700      -8.610       2.500      -3.444    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.822     111.000      -5.822       1.700      -3.425    B|104:CB=CG=CD1 (LEU)
     101.800     111.000       9.200       2.700       3.407    B|222:N=CA=C (PHE)
     117.201     110.400      -6.801       2.000      -3.400    A|86:CB=CA=C (ASP)
     123.107     115.300      -7.807       2.300      -3.394    B|215:CA=CB=CG (LEU)
     119.353     113.600      -5.753       1.700      -3.384    A|186:CA=CB=CG (HIS)
     120.812     112.100      -8.712       2.600      -3.351    A|87:N=CA=C (PRO)
     130.068     121.700      -8.368       2.500      -3.347    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     101.971     111.000       9.029       2.700       3.344    A|94:N=CA=C (GLU)
     101.992     111.000       9.008       2.700       3.336    B|155:N=CA=C (TRP)
     119.944     111.000      -8.944       2.700      -3.313    A|239:N=CA=C (ASN)
     119.936     111.000      -8.936       2.700      -3.310    B|239:N=CA=C (ASN)
     119.921     111.000      -8.921       2.700      -3.304    A|147:N=CA=C (LYS)
     116.432     110.600      -5.832       1.800      -3.240    B|156:N=CA=CB (ASP)
     103.681     112.100       8.419       2.600       3.238    A|90:N=CA=C (PRO)
     119.724     111.000      -8.724       2.700      -3.231    B|292:N=CA=C (ARG)
     119.573     111.000      -8.573       2.700      -3.175    A|292:N=CA=C (ARG)
     129.524     121.700      -7.824       2.500      -3.130    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.467     121.700      -7.767       2.500      -3.107    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.636     111.000       8.364       2.700       3.098    B|223:N=CA=C (MET)
     102.728     111.000       8.272       2.700       3.064    B|46:N=CA=C (TYR)
     125.660     117.100      -8.560       2.800      -3.057    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.831     111.000       8.169       2.700       3.025    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.838      90.000      85.162      20.000       4.258    B|81:CA=CB=CG=CD1 (PHE)
       8.192      90.000      81.808      20.000       4.090    B|53:CA=CB=CG=CD1 (TRP)
       9.075      90.000      80.925      20.000       4.046    A|53:CA=CB=CG=CD1 (TRP)
     119.988      60.000     -59.988      15.000      -3.999    A|22:CB=CG=CD=CE (LYS)
      10.296      90.000      79.704      20.000       3.985    A|81:CA=CB=CG=CD1 (PHE)
    -120.394    -180.000     -59.606      15.000      -3.974    A|60:N=CA=CB=CG (MET)
    -120.410    -180.000     -59.590      15.000      -3.973    B|60:N=CA=CB=CG (MET)
      11.726      90.000      78.274      20.000       3.914    A|139:CA=CB=CG=CD1 (TYR)
       1.417      60.000      58.583      15.000       3.906    B|215:N=CA=CB=CG (LEU)
      12.425      90.000      77.575      20.000       3.879    B|139:CA=CB=CG=CD1 (TYR)
    -117.827     -60.000      57.827      15.000       3.855    B|31:N=CA=CB=CG (LEU)
    -122.457    -180.000     -57.543      15.000      -3.836    A|31:N=CA=CB=CG (LEU)
    -122.487    -180.000     -57.513      15.000      -3.834    B|242:N=CA=CB=CG2 (THR)
    -115.977     -60.000      55.977      15.000       3.732    A|206:CB=CG=CD=CE (LYS)
    -115.675     -60.000      55.675      15.000       3.712    B|234:N=CA=CB=CG (LYS)
    -115.383     -60.000      55.383      15.000       3.692    B|206:CB=CG=CD=CE (LYS)
    -124.883    -180.000     -55.117      15.000      -3.674    B|275:CA=CB=CG=CD (ARG)
    -124.913    -180.000     -55.087      15.000      -3.672    A|275:CA=CB=CG=CD (ARG)
    -114.505     -60.000      54.505      15.000       3.634    A|122:CB=CG=CD=CE (LYS)
    -114.189     -60.000      54.189      15.000       3.613    B|94:N=CA=CB=CG (GLU)
    -125.839    -180.000     -54.161      15.000      -3.611    B|287:N=CA=CB=SG (CYS)
    -113.819     -60.000      53.819      15.000       3.588    B|208:N=CA=CB=CG (LEU)
     113.635      60.000     -53.635      15.000      -3.576    A|58:CA=CB=CG=CD2 (LEU)
    -126.450    -180.000     -53.550      15.000      -3.570    B|20:N=CA=CB=CG (LEU)
     126.527     180.000      53.473      15.000       3.565    B|111:CA=CB=CG=CD2 (LEU)
    -126.613    -180.000     -53.387      15.000      -3.559    A|287:N=CA=CB=SG (CYS)
     126.770     180.000      53.230      15.000       3.549    A|111:CA=CB=CG=CD2 (LEU)
     126.890     180.000      53.110      15.000       3.541    A|16:CG=CD=CE=NZ (LYS)
     128.289     180.000      51.711      15.000       3.447    A|289:CA=CB=CG=CD2 (LEU)
     128.347     180.000      51.653      15.000       3.444    B|289:CA=CB=CG=CD2 (LEU)
    -111.531     -60.000      51.531      15.000       3.435    A|122:N=CA=CB=CG (LYS)
     129.519     180.000      50.481      15.000       3.365    B|220:CA=CB=CG=SD (MET)
    -130.792    -180.000     -49.208      15.000      -3.281    A|12:N=CA=CB=CG (LEU)
    -130.866    -180.000     -49.134      15.000      -3.276    A|292:N=CA=CB=CG (ARG)
    -131.209    -180.000     -48.791      15.000      -3.253    B|292:N=CA=CB=CG (ARG)
     131.337     180.000      48.663      15.000       3.244    B|104:CA=CB=CG=CD2 (LEU)
     -11.496     -60.000     -48.504      15.000      -3.234    B|72:N=CA=CB=CG (ARG)
    -131.835    -180.000     -48.165      15.000      -3.211    B|260:N=CA=CB=CG (MET)
    -131.874    -180.000     -48.126      15.000      -3.208    A|7:N=CA=CB=CG2 (THR)
    -132.182    -180.000     -47.818      15.000      -3.188    B|223:N=CA=CB=CG (MET)
    -107.137     -60.000      47.137      15.000       3.142    A|209:N=CA=CB=CG (GLU)
    -107.116     -60.000      47.116      15.000       3.141    B|41:CA=CB=CG=CD2 (LEU)
    -106.613     -60.000      46.613      15.000       3.108    A|41:CA=CB=CG=CD2 (LEU)
    -133.596    -180.000     -46.404      15.000      -3.094    A|182:CA=CB=CG=CD2 (LEU)
    -133.951    -180.000     -46.049      15.000      -3.070    B|182:CA=CB=CG=CD2 (LEU)
    -105.959     -60.000      45.959      15.000       3.064    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
       0.075       0.020       3.767    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
       3.108       3.870       0.762       0.200       3.809    B|215:CB(LEU)=B|216:CA(PRO)
       2.711       3.460       0.749       0.200       3.746    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.892       3.590       0.698       0.200       3.490    A|111:CA=CD1 (LEU)
       2.895       3.590       0.695       0.200       3.473    B|111:CA=CD1 (LEU)
       2.927       3.590       0.663       0.200       3.315    A|58:CA=CD1 (LEU)
       2.929       3.590       0.661       0.200       3.307    A|289:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.286    B|289:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.282    A|86:O(ASP)=A|87:C(PRO)
       2.934       3.590       0.656       0.200       3.278    B|31:CA=CD2 (LEU)
       2.787       3.440       0.653       0.200       3.265    A|93:O(LEU)=A|94:CB(GLU)
       2.957       3.570       0.613       0.200       3.063    B|18:CA(VAL)=B|19:CD(PRO)
       3.260       3.870       0.610       0.200       3.051    B|186:CB(HIS)=B|187:CA(PRO)
       2.966       3.570       0.604       0.200       3.021    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)
             5.39                A|21:O (ILE)         
             5.36                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.40                A|28:CG (LEU)        
             3.39                B|28:CG (LEU)        
             3.25                A|21:CA (ILE)        
             3.17                A|21:CG2 (ILE)       
             3.13                A|21:CG1 (ILE)       
             3.03                A|21:C (ILE)         
             3.00                A|7:C (THR)          
 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)        
            95.06                B|35:CG (GLN)        
            95.06                A|35:CG (GLN)        
            94.37                A|154:OG1 (THR)      
            94.37                B|154:OG1 (THR)      
            91.26                A|154:CG2 (THR)      
            91.26                B|154:CG2 (THR)      
            91.18                A|31:CD2 (LEU)       
            91.18                B|31:CD2 (LEU)       
            89.75                B|28:CD1 (LEU)       
            89.75                A|28:CD1 (LEU)       
            89.33                A|260:CG (MET)       
            89.33                B|260:CG (MET)       
            89.02                B|104:CD1 (LEU)      
            89.02                A|104:CD1 (LEU)      
            88.03                A|177:OE1 (GLN)      
            88.03                B|177:OE1 (GLN)      
            86.95                B|22:CG (LYS)        
            86.95                A|22:CG (LYS)        
            86.69                A|260:CE (MET)       
            86.69                B|260:CE (MET)       
            86.38                A|104:CD2 (LEU)      
            86.38                B|104:CD2 (LEU)      
            86.10                A|177:NE2 (GLN)      
            86.10                B|177:NE2 (GLN)      
            85.22                B|26:OE2 (GLU)       
            85.22                A|26:OE2 (GLU)       
            84.41                B|230:CE (LYS)       
            84.41                A|230:CE (LYS)       
            81.69                B|28:CD2 (LEU)       
            81.69                A|28:CD2 (LEU)       
            80.75                A|31:CD1 (LEU)       
            80.75                B|31:CD1 (LEU)       
            80.63                B|116:NE2 (GLN)      
            80.63                A|116:NE2 (GLN)      
            80.14                A|26:OE1 (GLU)       
            80.14                B|26:OE1 (GLU)       
            79.97                A|230:CD (LYS)       
            79.97                B|230:CD (LYS)       
            79.09                B|35:OE1 (GLN)       
            79.09                A|35:OE1 (GLN)       
            77.80                B|116:OE1 (GLN)      
            77.80                A|116:OE1 (GLN)      
            75.42                A|9:CG (ARG)         
            75.42                B|9:CG (ARG)         
            75.24                A|9:CD (ARG)         
            75.24                B|9:CD (ARG)         
            74.77                A|120:OD2 (ASP)      
            74.77                B|120:OD2 (ASP)      
            73.38                B|230:NZ (LYS)       
            73.38                A|230:NZ (LYS)       
            73.08                B|35:NE2 (GLN)       
            73.08                A|35:NE2 (GLN)       
            72.48                A|120:OD1 (ASP)      
            72.48                B|120:OD1 (ASP)      
            67.32                B|23:CE1 (TYR)       
            67.32                A|23:CE1 (TYR)       
            64.59                B|234:CG (LYS)       
            64.59                A|234:CG (LYS)       
            61.79                A|234:CE (LYS)       
            61.79                B|234:CE (LYS)       
            60.50                B|234:CD (LYS)       
            60.50                A|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.342
         7.5     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.8     A|186:CA(HIS)       
         6.5     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         6.1     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.7     A|86:N(ASP)         
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.5     B|10:CA(PRO)        
         5.3     A|87:C(PRO)         
         5.2     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     A|186:O(HIS)        
         5.2     B|109:CA(LEU)       
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.0     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.9     B|156:CA(ASP)       
         4.8     A|90:CD(PRO)        
         4.7     A|84:C(VAL)         
         4.6     B|86:N(ASP)         
         4.6     A|187:N(PRO)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.6     B|222:O(PHE)        
         4.5     A|89:O(GLU)         
         4.5     A|186:CB(HIS)       
         4.5     A|86:C(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.5     B|104:CD1(LEU)      
         4.4     A|9:CA(ARG)         
         4.4     A|186:C(HIS)        
         4.4     B|216:CA(PRO)       
         4.4     B|11:CA(PRO)        
         4.4     A|89:CB(GLU)        
         4.3     B|186:CB(HIS)       
         4.3     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|187:C(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     A|90:N(PRO)         
         4.1     B|89:CA(GLU)        
         4.1     B|11:C(PRO)         
         4.1     B|85:CA(ASN)        
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     A|90:C(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|46:O(TYR)         
         4.0     A|89:C(GLU)         
         4.0     B|87:CA(PRO)        
         4.0     A|111:CA(LEU)       
         4.0     A|46:O(TYR)         
         4.0     A|215:CD2(LEU)      
         4.0     B|90:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     B|104:CA(LEU)       
         4.0     A|58:CA(LEU)        
         4.0     A|11:N(PRO)         
         4.0     B|84:C(VAL)         
         4.0     A|289:CA(LEU)       
         3.9     B|122:N(LYS)        
         3.9     B|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     A|154:CA(THR)       
         3.9     A|131:CA(ASN)       
         3.8     A|90:CA(PRO)        
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     B|90:CD(PRO)        
         3.8     B|9:O(ARG)          
         3.8     B|292:CA(ARG)       
         3.8     A|292:CA(ARG)       
         3.8     A|114:CA(LEU)       
         3.8     B|89:CB(GLU)        
         3.7     A|131:C(ASN)        
         3.7     B|178:CB(GLU)       
         3.7     A|205:OE1(GLN)      
         3.7     B|218:N(GLU)        
         3.7     B|86:C(ASP)         
         3.7     B|122:CA(LYS)       
         3.7     A|199:CA(ASN)       
         3.6     A|99:CA(THR)        
         3.6     B|122:CB(LYS)       
         3.6     B|199:CA(ASN)       
         3.6     B|222:C(PHE)        
         3.6     A|185:O(THR)        
         3.6     A|152:O(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
