 
 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      2553.54       0.541
     ANGL bond angles (degs)        6406       2.000        1.23       0.771      7619.83       1.189
     TORS split-harmonic tors       1049       0.000       22.63       1.446         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.63                  3047.87       2.905
     TRIG.onal planes (angs)         110       2.000      0.0077       0.385        32.69       0.297
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2013.70       3.024
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6794.93       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5069       4.000                             30379.77
     CHIRAL (gelly semiharmon)       584       5.000                                 6.41
     SIM similarity restraint for NCS and/or TARGET                               9172.63
     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                           2.94 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   134.92 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.234  (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      -3.248    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.925     121.700     -13.225       2.500      -5.290    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.620     110.500     -14.120       3.000      -4.707    B|104:CD1=CG=CD2 (LEU)
      99.556     111.000      11.444       2.700       4.238    A|86:N=CA=C (ASP)
     100.637     111.000      10.363       2.700       3.838    B|218:N=CA=C (GLU)
     130.819     121.700      -9.119       2.500      -3.647    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.820     111.000      -9.820       2.700      -3.637    B|86:N=CA=C (ASP)
     130.538     121.700      -8.838       2.500      -3.535    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     116.996     110.300      -6.696       1.900      -3.524    A|154:N=CA=CB (THR)
     116.931     111.000      -5.931       1.700      -3.489    B|104:CB=CG=CD1 (LEU)
     123.314     115.300      -8.014       2.300      -3.484    B|215:CA=CB=CG (LEU)
     130.354     121.700      -8.654       2.500      -3.462    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.331     121.700      -8.631       2.500      -3.452    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.296     121.700      -8.596       2.500      -3.439    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.282     121.700      -8.582       2.500      -3.433    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     119.415     113.600      -5.815       1.700      -3.421    A|186:CA=CB=CG (HIS)
     101.971     111.000       9.029       2.700       3.344    A|94:N=CA=C (GLU)
     101.985     111.000       9.015       2.700       3.339    B|155:N=CA=C (TRP)
     102.003     111.000       8.997       2.700       3.332    B|222:N=CA=C (PHE)
     119.976     111.000      -8.976       2.700      -3.325    B|239:N=CA=C (ASN)
     130.002     121.700      -8.302       2.500      -3.321    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.732     112.100      -8.632       2.600      -3.320    A|87:N=CA=C (PRO)
     119.890     111.000      -8.890       2.700      -3.292    A|239:N=CA=C (ASN)
     103.567     112.100       8.533       2.600       3.282    A|90:N=CA=C (PRO)
     116.963     110.400      -6.563       2.000      -3.281    A|86:CB=CA=C (ASP)
     119.756     111.000      -8.756       2.700      -3.243    A|147:N=CA=C (LYS)
     119.754     111.000      -8.754       2.700      -3.242    B|292:N=CA=C (ARG)
     116.432     110.600      -5.832       1.800      -3.240    B|156:N=CA=CB (ASP)
     119.599     111.000      -8.599       2.700      -3.185    A|292:N=CA=C (ARG)
     129.572     121.700      -7.872       2.500      -3.149    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.552     111.000       8.448       2.700       3.129    B|223:N=CA=C (MET)
     129.520     121.700      -7.820       2.500      -3.128    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     120.816     113.100      -7.716       2.500      -3.086    A|88:N=CA=C (GLY)
     125.741     117.100      -8.641       2.800      -3.086    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.692     111.000       8.308       2.700       3.077    B|46:N=CA=C (TYR)
     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
       4.816      90.000      85.184      20.000       4.259    B|81:CA=CB=CG=CD1 (PHE)
       8.093      90.000      81.907      20.000       4.095    B|53:CA=CB=CG=CD1 (TRP)
       9.212      90.000      80.788      20.000       4.039    A|53:CA=CB=CG=CD1 (TRP)
     119.836      60.000     -59.836      15.000      -3.989    A|22:CB=CG=CD=CE (LYS)
      10.367      90.000      79.633      20.000       3.982    A|81:CA=CB=CG=CD1 (PHE)
    -120.539    -180.000     -59.461      15.000      -3.964    A|60:N=CA=CB=CG (MET)
    -120.696    -180.000     -59.304      15.000      -3.954    B|60:N=CA=CB=CG (MET)
      11.680      90.000      78.320      20.000       3.916    A|139:CA=CB=CG=CD1 (TYR)
       1.426      60.000      58.574      15.000       3.905    B|215:N=CA=CB=CG (LEU)
      12.405      90.000      77.595      20.000       3.880    B|139:CA=CB=CG=CD1 (TYR)
    -117.926     -60.000      57.926      15.000       3.862    B|31:N=CA=CB=CG (LEU)
    -122.196    -180.000     -57.804      15.000      -3.854    A|31:N=CA=CB=CG (LEU)
    -122.408    -180.000     -57.592      15.000      -3.839    B|242:N=CA=CB=CG2 (THR)
    -117.162     -60.000      57.162      15.000       3.811    B|234:N=CA=CB=CG (LYS)
    -116.393     -60.000      56.393      15.000       3.760    A|206:CB=CG=CD=CE (LYS)
    -115.483     -60.000      55.483      15.000       3.699    B|206:CB=CG=CD=CE (LYS)
    -124.811    -180.000     -55.189      15.000      -3.679    B|275:CA=CB=CG=CD (ARG)
    -115.171     -60.000      55.171      15.000       3.678    A|122:CB=CG=CD=CE (LYS)
    -124.857    -180.000     -55.143      15.000      -3.676    A|275:CA=CB=CG=CD (ARG)
    -125.780    -180.000     -54.220      15.000      -3.615    B|287:N=CA=CB=SG (CYS)
     113.860      60.000     -53.860      15.000      -3.591    A|58:CA=CB=CG=CD2 (LEU)
    -126.334    -180.000     -53.666      15.000      -3.578    B|20:N=CA=CB=CG (LEU)
     126.437     180.000      53.563      15.000       3.571    A|16:CG=CD=CE=NZ (LYS)
     126.458     180.000      53.542      15.000       3.569    B|111:CA=CB=CG=CD2 (LEU)
    -113.513     -60.000      53.513      15.000       3.568    B|208:N=CA=CB=CG (LEU)
     126.530     180.000      53.470      15.000       3.565    A|111:CA=CB=CG=CD2 (LEU)
    -126.561    -180.000     -53.439      15.000      -3.563    A|287:N=CA=CB=SG (CYS)
    -113.237     -60.000      53.237      15.000       3.549    B|94:N=CA=CB=CG (GLU)
     128.780     180.000      51.220      15.000       3.415    A|289:CA=CB=CG=CD2 (LEU)
     128.825     180.000      51.175      15.000       3.412    B|289:CA=CB=CG=CD2 (LEU)
    -110.889     -60.000      50.889      15.000       3.393    A|122:N=CA=CB=CG (LYS)
     130.010     180.000      49.990      15.000       3.333    B|220:CA=CB=CG=SD (MET)
    -130.561    -180.000     -49.439      15.000      -3.296    B|223:N=CA=CB=CG (MET)
    -130.569    -180.000     -49.431      15.000      -3.295    A|292:N=CA=CB=CG (ARG)
    -130.869    -180.000     -49.131      15.000      -3.275    A|12:N=CA=CB=CG (LEU)
    -130.945    -180.000     -49.055      15.000      -3.270    B|292:N=CA=CB=CG (ARG)
     -11.425     -60.000     -48.575      15.000      -3.238    B|72:N=CA=CB=CG (ARG)
     131.609     180.000      48.391      15.000       3.226    B|104:CA=CB=CG=CD2 (LEU)
    -131.824    -180.000     -48.176      15.000      -3.212    B|260:N=CA=CB=CG (MET)
    -132.034    -180.000     -47.966      15.000      -3.198    A|7:N=CA=CB=CG2 (THR)
    -107.497     -60.000      47.497      15.000       3.166    B|41:CA=CB=CG=CD2 (LEU)
    -107.164     -60.000      47.164      15.000       3.144    A|209:N=CA=CB=CG (GLU)
    -106.942     -60.000      46.942      15.000       3.129    A|41:CA=CB=CG=CD2 (LEU)
    -133.644    -180.000     -46.356      15.000      -3.090    A|182:CA=CB=CG=CD2 (LEU)
    -133.895    -180.000     -46.105      15.000      -3.074    B|182:CA=CB=CG=CD2 (LEU)
    -105.956     -60.000      45.956      15.000       3.064    B|209:N=CA=CB=CG (GLU)
    -134.719    -180.000     -45.281      15.000      -3.019    B|117:N=CA=CB=CG2 (THR)
    -105.169     -60.000      45.169      15.000       3.011    A|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.077       0.020       3.850    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       3.788    B|215:CB(LEU)=B|216:CA(PRO)
       2.747       3.460       0.713       0.200       3.567    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.893       3.590       0.697       0.200       3.483    A|111:CA=CD1 (LEU)
       2.899       3.590       0.691       0.200       3.457    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.301    A|289:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.300    A|58:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.285    B|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.274    B|31:CA=CD2 (LEU)
       2.618       3.270       0.652       0.200       3.259    A|86:O(ASP)=A|87:C(PRO)
       2.790       3.440       0.650       0.200       3.250    A|93:O(LEU)=A|94:CB(GLU)
       2.957       3.570       0.613       0.200       3.067    B|18:CA(VAL)=B|19:CD(PRO)
       2.962       3.570       0.608       0.200       3.039    A|86:CA(ASP)=A|87:CD(PRO)
       3.262       3.870       0.608       0.200       3.038    B|186:CB(HIS)=B|187:CA(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)         
             5.37                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.33                A|28:CG (LEU)        
             3.32                B|28:CG (LEU)        
             3.32                A|21:CA (ILE)        
             3.29                A|21:CG2 (ILE)       
             3.00                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)        
            95.08                B|35:CG (GLN)        
            95.08                A|35:CG (GLN)        
            94.59                A|154:OG1 (THR)      
            94.59                B|154:OG1 (THR)      
            91.20                A|31:CD2 (LEU)       
            91.20                B|31:CD2 (LEU)       
            91.07                A|154:CG2 (THR)      
            91.07                B|154:CG2 (THR)      
            89.69                A|28:CD1 (LEU)       
            89.69                B|28:CD1 (LEU)       
            89.34                A|260:CG (MET)       
            89.34                B|260:CG (MET)       
            89.00                A|104:CD1 (LEU)      
            89.00                B|104:CD1 (LEU)      
            88.06                A|177:OE1 (GLN)      
            88.06                B|177:OE1 (GLN)      
            86.88                B|22:CG (LYS)        
            86.88                A|22:CG (LYS)        
            86.69                B|260:CE (MET)       
            86.69                A|260:CE (MET)       
            86.47                A|104:CD2 (LEU)      
            86.47                B|104:CD2 (LEU)      
            86.08                B|177:NE2 (GLN)      
            86.08                A|177:NE2 (GLN)      
            85.30                B|26:OE2 (GLU)       
            85.30                A|26:OE2 (GLU)       
            84.10                A|230:CE (LYS)       
            84.10                B|230:CE (LYS)       
            81.84                A|28:CD2 (LEU)       
            81.84                B|28:CD2 (LEU)       
            80.75                A|31:CD1 (LEU)       
            80.75                B|31:CD1 (LEU)       
            80.55                A|116:NE2 (GLN)      
            80.55                B|116:NE2 (GLN)      
            80.21                A|26:OE1 (GLU)       
            80.21                B|26:OE1 (GLU)       
            79.73                A|230:CD (LYS)       
            79.73                B|230:CD (LYS)       
            78.91                A|35:OE1 (GLN)       
            78.91                B|35:OE1 (GLN)       
            77.81                A|116:OE1 (GLN)      
            77.81                B|116:OE1 (GLN)      
            75.34                A|9:CG (ARG)         
            75.34                B|9:CG (ARG)         
            75.30                A|9:CD (ARG)         
            75.30                B|9:CD (ARG)         
            74.58                A|120:OD2 (ASP)      
            74.58                B|120:OD2 (ASP)      
            73.22                B|230:NZ (LYS)       
            73.22                A|230:NZ (LYS)       
            73.03                A|35:NE2 (GLN)       
            73.03                B|35:NE2 (GLN)       
            72.34                A|120:OD1 (ASP)      
            72.34                B|120:OD1 (ASP)      
            67.40                B|23:CE1 (TYR)       
            67.40                A|23:CE1 (TYR)       
            62.62                A|234:CG (LYS)       
            62.62                B|234:CG (LYS)       
            60.79                A|234:CE (LYS)       
            60.79                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.344
         7.5     A|10:C(PRO)         
         7.4     A|86:CA(ASP)        
         7.0     A|186:CA(HIS)       
         7.0     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         6.0     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)       
         5.4     B|10:CA(PRO)        
         5.2     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     A|87:C(PRO)         
         5.1     B|186:CA(HIS)       
         5.1     A|186:O(HIS)        
         5.0     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     A|186:CB(HIS)       
         4.7     A|84:C(VAL)         
         4.7     A|90:CD(PRO)        
         4.7     B|86:N(ASP)         
         4.7     A|187:N(PRO)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|89:O(GLU)         
         4.5     B|104:CD1(LEU)      
         4.5     A|87:CA(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     B|222:O(PHE)        
         4.4     A|86:C(ASP)         
         4.4     B|216:CA(PRO)       
         4.4     A|186:C(HIS)        
         4.3     B|186:CB(HIS)       
         4.3     A|9:CA(ARG)         
         4.3     B|11:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     A|89:CA(GLU)        
         4.3     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|90:N(PRO)         
         4.2     A|89:C(GLU)         
         4.1     B|11:C(PRO)         
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|46:O(TYR)         
         4.1     B|89:CA(GLU)        
         4.0     B|84:C(VAL)         
         4.0     A|90:C(PRO)         
         4.0     A|11:N(PRO)         
         4.0     B|87:CA(PRO)        
         4.0     A|46:O(TYR)         
         4.0     A|111:CA(LEU)       
         4.0     A|187:C(PRO)        
         4.0     B|90:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     A|58:CA(LEU)        
         3.9     B|104:CA(LEU)       
         3.9     A|289:CA(LEU)       
         3.9     B|289:CA(LEU)       
         3.9     B|122:N(LYS)        
         3.9     A|154:CA(THR)       
         3.9     B|155:CA(TRP)       
         3.8     A|131:CA(ASN)       
         3.8     B|292:C(ARG)        
         3.8     B|9:O(ARG)          
         3.8     A|292:C(ARG)        
         3.8     B|89:CB(GLU)        
         3.8     B|292:CA(ARG)       
         3.8     A|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|292:CA(ARG)       
         3.7     A|131:C(ASN)        
         3.7     B|90:CD(PRO)        
         3.7     A|215:CD2(LEU)      
         3.7     B|178:CB(GLU)       
         3.6     A|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     A|99:CA(THR)        
         3.6     B|122:CA(LYS)       
         3.6     B|86:C(ASP)         
         3.6     B|90:CA(PRO)        
         3.6     A|185:O(THR)        
         3.6     A|100:CA(PRO)       
         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)
