 
 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       0.521      2563.26       0.543
     ANGL bond angles (degs)        6406       2.000        1.23       0.771      7608.36       1.188
     TORS split-harmonic tors       1049       0.000       22.64       1.447         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.64                  3049.80       2.907
     TRIG.onal planes (angs)         110       2.000      0.0077       0.387        32.88       0.299
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2012.32       3.021
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6796.31       1.441
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5066       4.000                             30385.57
     CHIRAL (gelly semiharmon)       584       5.000                                 6.30
     SIM similarity restraint for NCS and/or TARGET                               9179.14
     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                           2.93 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   134.91 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.233  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.400       1.338      -0.062       0.019      -3.259    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.910     121.700     -13.210       2.500      -5.284    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.482     110.500     -13.982       3.000      -4.661    B|104:CD1=CG=CD2 (LEU)
      99.520     111.000      11.480       2.700       4.252    A|86:N=CA=C (ASP)
     100.632     111.000      10.368       2.700       3.840    B|218:N=CA=C (GLU)
     130.822     121.700      -9.122       2.500      -3.649    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.814     111.000      -9.814       2.700      -3.635    B|86:N=CA=C (ASP)
     130.553     121.700      -8.853       2.500      -3.541    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     116.989     110.300      -6.689       1.900      -3.521    A|154:N=CA=CB (THR)
     116.907     111.000      -5.907       1.700      -3.475    B|104:CB=CG=CD1 (LEU)
     130.383     121.700      -8.683       2.500      -3.473    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.342     121.700      -8.642       2.500      -3.457    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.320     121.700      -8.620       2.500      -3.448    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.314     121.700      -8.614       2.500      -3.445    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.217     115.300      -7.917       2.300      -3.442    B|215:CA=CB=CG (LEU)
     119.397     113.600      -5.797       1.700      -3.410    A|186:CA=CB=CG (HIS)
     117.111     110.400      -6.711       2.000      -3.355    A|86:CB=CA=C (ASP)
     101.960     111.000       9.040       2.700       3.348    B|222:N=CA=C (PHE)
     101.962     111.000       9.038       2.700       3.347    A|94:N=CA=C (GLU)
     101.983     111.000       9.017       2.700       3.340    B|155:N=CA=C (TRP)
     130.028     121.700      -8.328       2.500      -3.331    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.736     112.100      -8.636       2.600      -3.321    A|87:N=CA=C (PRO)
     119.964     111.000      -8.964       2.700      -3.320    B|239:N=CA=C (ASN)
     119.895     111.000      -8.895       2.700      -3.295    A|239:N=CA=C (ASN)
     103.573     112.100       8.527       2.600       3.280    A|90:N=CA=C (PRO)
     119.831     111.000      -8.831       2.700      -3.271    A|147:N=CA=C (LYS)
     116.447     110.600      -5.847       1.800      -3.248    B|156:N=CA=CB (ASP)
     119.744     111.000      -8.744       2.700      -3.238    B|292:N=CA=C (ARG)
     119.598     111.000      -8.598       2.700      -3.185    A|292:N=CA=C (ARG)
     129.558     121.700      -7.858       2.500      -3.143    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.570     111.000       8.430       2.700       3.122    B|223:N=CA=C (MET)
     129.504     121.700      -7.804       2.500      -3.122    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     125.832     117.100      -8.732       2.800      -3.119    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.701     111.000       8.299       2.700       3.074    B|46:N=CA=C (TYR)
     120.755     113.100      -7.655       2.500      -3.062    A|88:N=CA=C (GLY)
     102.872     111.000       8.128       2.700       3.010    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.849      90.000      85.151      20.000       4.258    B|81:CA=CB=CG=CD1 (PHE)
       8.123      90.000      81.877      20.000       4.094    B|53:CA=CB=CG=CD1 (TRP)
       9.169      90.000      80.831      20.000       4.042    A|53:CA=CB=CG=CD1 (TRP)
     119.912      60.000     -59.912      15.000      -3.994    A|22:CB=CG=CD=CE (LYS)
      10.357      90.000      79.643      20.000       3.982    A|81:CA=CB=CG=CD1 (PHE)
    -120.494    -180.000     -59.506      15.000      -3.967    A|60:N=CA=CB=CG (MET)
    -120.589    -180.000     -59.411      15.000      -3.961    B|60:N=CA=CB=CG (MET)
      11.687      90.000      78.313      20.000       3.916    A|139:CA=CB=CG=CD1 (TYR)
       1.305      60.000      58.695      15.000       3.913    B|215:N=CA=CB=CG (LEU)
      12.402      90.000      77.598      20.000       3.880    B|139:CA=CB=CG=CD1 (TYR)
    -117.823     -60.000      57.823      15.000       3.855    B|31:N=CA=CB=CG (LEU)
    -122.340    -180.000     -57.660      15.000      -3.844    A|31:N=CA=CB=CG (LEU)
    -122.416    -180.000     -57.584      15.000      -3.839    B|242:N=CA=CB=CG2 (THR)
    -116.786     -60.000      56.786      15.000       3.786    B|234:N=CA=CB=CG (LYS)
    -116.309     -60.000      56.309      15.000       3.754    A|206:CB=CG=CD=CE (LYS)
    -115.477     -60.000      55.477      15.000       3.698    B|206:CB=CG=CD=CE (LYS)
    -124.819    -180.000     -55.181      15.000      -3.679    B|275:CA=CB=CG=CD (ARG)
    -124.868    -180.000     -55.132      15.000      -3.675    A|275:CA=CB=CG=CD (ARG)
    -114.991     -60.000      54.991      15.000       3.666    A|122:CB=CG=CD=CE (LYS)
    -125.816    -180.000     -54.184      15.000      -3.612    B|287:N=CA=CB=SG (CYS)
    -113.585     -60.000      53.585      15.000       3.572    B|208:N=CA=CB=CG (LEU)
    -126.417    -180.000     -53.583      15.000      -3.572    B|20:N=CA=CB=CG (LEU)
     126.461     180.000      53.539      15.000       3.569    B|111:CA=CB=CG=CD2 (LEU)
     113.454      60.000     -53.454      15.000      -3.564    A|58:CA=CB=CG=CD2 (LEU)
    -113.435     -60.000      53.435      15.000       3.562    B|94:N=CA=CB=CG (GLU)
    -126.596    -180.000     -53.404      15.000      -3.560    A|287:N=CA=CB=SG (CYS)
     126.599     180.000      53.401      15.000       3.560    A|111:CA=CB=CG=CD2 (LEU)
     126.610     180.000      53.390      15.000       3.559    A|16:CG=CD=CE=NZ (LYS)
     128.663     180.000      51.337      15.000       3.422    A|289:CA=CB=CG=CD2 (LEU)
     128.734     180.000      51.266      15.000       3.418    B|289:CA=CB=CG=CD2 (LEU)
    -111.008     -60.000      51.008      15.000       3.401    A|122:N=CA=CB=CG (LYS)
     129.881     180.000      50.119      15.000       3.341    B|220:CA=CB=CG=SD (MET)
    -130.629    -180.000     -49.371      15.000      -3.291    A|292:N=CA=CB=CG (ARG)
    -130.819    -180.000     -49.181      15.000      -3.279    A|12:N=CA=CB=CG (LEU)
    -131.003    -180.000     -48.997      15.000      -3.266    B|292:N=CA=CB=CG (ARG)
    -131.037    -180.000     -48.963      15.000      -3.264    B|223:N=CA=CB=CG (MET)
     -11.425     -60.000     -48.575      15.000      -3.238    B|72:N=CA=CB=CG (ARG)
     131.552     180.000      48.448      15.000       3.230    B|104:CA=CB=CG=CD2 (LEU)
    -131.819    -180.000     -48.181      15.000      -3.212    B|260:N=CA=CB=CG (MET)
    -131.920    -180.000     -48.080      15.000      -3.205    A|7:N=CA=CB=CG2 (THR)
    -107.382     -60.000      47.382      15.000       3.159    B|41:CA=CB=CG=CD2 (LEU)
    -107.159     -60.000      47.159      15.000       3.144    A|209:N=CA=CB=CG (GLU)
    -106.842     -60.000      46.842      15.000       3.123    A|41:CA=CB=CG=CD2 (LEU)
    -133.618    -180.000     -46.382      15.000      -3.092    A|182:CA=CB=CG=CD2 (LEU)
    -133.883    -180.000     -46.117      15.000      -3.074    B|182:CA=CB=CG=CD2 (LEU)
    -105.953     -60.000      45.953      15.000       3.064    B|209:N=CA=CB=CG (GLU)
    -134.826    -180.000     -45.174      15.000      -3.012    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
       0.076       0.020       3.816    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
       3.111       3.870       0.759       0.200       3.793    B|215:CB(LEU)=B|216:CA(PRO)
       2.727       3.460       0.733       0.200       3.666    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.893       3.590       0.697       0.200       3.485    A|111:CA=CD1 (LEU)
       2.898       3.590       0.692       0.200       3.462    B|111:CA=CD1 (LEU)
       2.929       3.590       0.661       0.200       3.304    A|58:CA=CD1 (LEU)
       2.929       3.590       0.661       0.200       3.303    A|289:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.286    B|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.276    B|31:CA=CD2 (LEU)
       2.618       3.270       0.652       0.200       3.262    A|86:O(ASP)=A|87:C(PRO)
       2.789       3.440       0.651       0.200       3.255    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)
       3.260       3.870       0.610       0.200       3.051    B|186:CB(HIS)=B|187:CA(PRO)
       2.963       3.570       0.607       0.200       3.034    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)
             5.41                A|21:O (ILE)         
             5.37                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.38                A|28:CG (LEU)        
             3.36                B|28:CG (LEU)        
             3.28                A|21:CA (ILE)        
             3.24                A|21:CG2 (ILE)       
             3.04                A|21:CG1 (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)        
            95.05                B|35:CG (GLN)        
            95.05                A|35:CG (GLN)        
            94.54                A|154:OG1 (THR)      
            94.54                B|154:OG1 (THR)      
            91.18                A|31:CD2 (LEU)       
            91.18                B|31:CD2 (LEU)       
            91.10                A|154:CG2 (THR)      
            91.10                B|154:CG2 (THR)      
            89.71                A|28:CD1 (LEU)       
            89.71                B|28:CD1 (LEU)       
            89.33                B|260:CG (MET)       
            89.33                A|260:CG (MET)       
            89.01                B|104:CD1 (LEU)      
            89.01                A|104:CD1 (LEU)      
            88.05                A|177:OE1 (GLN)      
            88.05                B|177:OE1 (GLN)      
            86.92                B|22:CG (LYS)        
            86.92                A|22:CG (LYS)        
            86.69                A|260:CE (MET)       
            86.69                B|260:CE (MET)       
            86.45                A|104:CD2 (LEU)      
            86.45                B|104:CD2 (LEU)      
            86.08                A|177:NE2 (GLN)      
            86.08                B|177:NE2 (GLN)      
            85.29                B|26:OE2 (GLU)       
            85.29                A|26:OE2 (GLU)       
            84.20                A|230:CE (LYS)       
            84.20                B|230:CE (LYS)       
            81.74                B|28:CD2 (LEU)       
            81.74                A|28:CD2 (LEU)       
            80.74                A|31:CD1 (LEU)       
            80.74                B|31:CD1 (LEU)       
            80.58                B|116:NE2 (GLN)      
            80.58                A|116:NE2 (GLN)      
            80.19                A|26:OE1 (GLU)       
            80.19                B|26:OE1 (GLU)       
            79.79                B|230:CD (LYS)       
            79.79                A|230:CD (LYS)       
            78.99                A|35:OE1 (GLN)       
            78.99                B|35:OE1 (GLN)       
            77.78                A|116:OE1 (GLN)      
            77.78                B|116:OE1 (GLN)      
            75.37                A|9:CG (ARG)         
            75.37                B|9:CG (ARG)         
            75.30                B|9:CD (ARG)         
            75.30                A|9:CD (ARG)         
            74.61                A|120:OD2 (ASP)      
            74.61                B|120:OD2 (ASP)      
            73.30                B|230:NZ (LYS)       
            73.30                A|230:NZ (LYS)       
            73.02                A|35:NE2 (GLN)       
            73.02                B|35:NE2 (GLN)       
            72.39                A|120:OD1 (ASP)      
            72.39                B|120:OD1 (ASP)      
            67.36                B|23:CE1 (TYR)       
            67.36                A|23:CE1 (TYR)       
            63.11                B|234:CG (LYS)       
            63.11                A|234:CG (LYS)       
            61.13                A|234:CE (LYS)       
            61.13                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.340
         7.5     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         7.0     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     B|215:CA(LEU)       
         5.6     A|187:CD(PRO)       
         5.4     B|10:CA(PRO)        
         5.3     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.2     A|87:C(PRO)         
         5.1     B|186:CA(HIS)       
         5.1     A|186:O(HIS)        
         5.1     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.9     B|156:CA(ASP)       
         4.7     A|90:CD(PRO)        
         4.7     A|84:C(VAL)         
         4.7     A|186:CB(HIS)       
         4.6     B|86:N(ASP)         
         4.6     A|187:N(PRO)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|89:O(GLU)         
         4.5     A|87:CA(PRO)        
         4.5     B|222:O(PHE)        
         4.5     A|46:CA(TYR)        
         4.5     B|104:CD1(LEU)      
         4.5     A|86:C(ASP)         
         4.4     B|216:CA(PRO)       
         4.4     A|186:C(HIS)        
         4.3     A|9:CA(ARG)         
         4.3     B|186:CB(HIS)       
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.3     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|90:N(PRO)         
         4.1     A|89:C(GLU)         
         4.1     A|94:CB(GLU)        
         4.1     B|11:C(PRO)         
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|89:CA(GLU)        
         4.1     A|84:CA(VAL)        
         4.1     A|90:C(PRO)         
         4.1     B|46:O(TYR)         
         4.1     A|187:C(PRO)        
         4.0     B|87:CA(PRO)        
         4.0     B|90:C(PRO)         
         4.0     B|85:CA(ASN)        
         4.0     A|11:N(PRO)         
         4.0     A|111:CA(LEU)       
         4.0     A|46:O(TYR)         
         4.0     B|84:C(VAL)         
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     A|58:CA(LEU)        
         4.0     B|104:CA(LEU)       
         3.9     A|289:CA(LEU)       
         3.9     B|289:CA(LEU)       
         3.9     B|122:N(LYS)        
         3.9     B|155:CA(TRP)       
         3.9     A|154:CA(THR)       
         3.9     A|131:CA(ASN)       
         3.8     A|215:CD2(LEU)      
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     B|9:O(ARG)          
         3.8     A|90:CA(PRO)        
         3.8     B|292:CA(ARG)       
         3.8     B|89:CB(GLU)        
         3.8     A|292:CA(ARG)       
         3.8     A|114:CA(LEU)       
         3.8     B|90:CD(PRO)        
         3.7     A|131:C(ASN)        
         3.7     B|178:CB(GLU)       
         3.7     A|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|122:CA(LYS)       
         3.6     A|99:CA(THR)        
         3.6     B|86:C(ASP)         
         3.6     B|90:CA(PRO)        
         3.6     A|100:CA(PRO)       
         3.6     A|185:O(THR)        
         3.6     B|199:CA(ASN)       
         3.6     B|122:CB(LYS)       
         3.6     A|45:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
