 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.532      2671.62       0.566
     ANGL bond angles (degs)        6406       2.000        1.26       0.785      7899.93       1.233
     TORS split-harmonic tors       1049       0.000       23.34       1.491         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.34                  3189.62       3.041
     TRIG.onal planes (angs)         110       2.000      0.0088       0.439        42.38       0.385
     PLAN general plane (angs)       666       5.000      0.0160       0.801      2137.36       3.209
     BCORrelations (angs*2)         4718      20.000       1.565       0.267      6732.22       1.427
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             31299.17
     CHIRAL (gelly semiharmon)       584       5.000                                 7.21
     SIM similarity restraint for NCS and/or TARGET                              10197.80
     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                           3.00 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      0.0104         1.257  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.656       1.506      -0.150       0.039      -3.846    A|187:CB=CG (PRO)
       1.585       1.524      -0.061       0.020      -3.074    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.217     121.700     -13.517       2.500      -5.407    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.376     121.700     -11.676       2.500      -4.670    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.738     111.000      12.262       2.700       4.541    B|222:N=CA=C (PHE)
      99.270     111.000      11.730       2.700       4.345    A|86:N=CA=C (ASP)
      99.619     111.000      11.381       2.700       4.215    A|186:N=CA=C (HIS)
      99.640     111.000      11.360       2.700       4.208    B|218:N=CA=C (GLU)
     136.793     127.000      -9.793       2.400      -4.080    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.783     121.700     -10.083       2.500      -4.033    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.155     111.600     -10.555       2.700      -3.909    B|185:CB=CA=C (THR)
     131.107     121.700      -9.407       2.500      -3.763    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.959     121.700      -9.259       2.500      -3.704    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     127.451     117.100     -10.351       2.800      -3.697    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.879     121.700      -9.179       2.500      -3.672    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.409     110.500     -10.909       3.000      -3.636    B|104:CD1=CG=CD2 (LEU)
     130.780     121.700      -9.080       2.500      -3.632    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.197     111.000       9.803       2.700       3.631    B|155:N=CA=C (TRP)
     123.509     115.300      -8.209       2.300      -3.569    B|215:CA=CB=CG (LEU)
     114.474     121.100       6.626       1.900       3.488    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.356     121.700      -8.656       2.500      -3.462    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.211     111.000      -9.211       2.700      -3.412    B|239:N=CA=C (ASN)
     101.870     111.000       9.130       2.700       3.382    A|93:N=CA=C (LEU)
     120.110     111.000      -9.110       2.700      -3.374    A|239:N=CA=C (ASN)
     116.648     110.600      -6.048       1.800      -3.360    A|9:N=CA=CB (ARG)
     120.070     111.000      -9.070       2.700      -3.359    B|86:N=CA=C (ASP)
     100.423     110.500      10.077       3.000       3.359    B|247:CD1=CG=CD2 (LEU)
     120.005     111.000      -9.005       2.700      -3.335    A|147:N=CA=C (LYS)
     113.412     120.600       7.188       2.200       3.267    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.565     112.100      -8.465       2.600      -3.256    A|87:N=CA=C (PRO)
     126.130     117.100      -9.030       2.800      -3.225    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.347     111.000       8.653       2.700       3.205    B|223:N=CA=C (MET)
     116.377     110.300      -6.077       1.900      -3.198    A|154:N=CA=CB (THR)
     119.617     111.000      -8.617       2.700      -3.191    B|122:N=CA=C (LYS)
     120.386     113.400      -6.986       2.200      -3.176    B|178:CA=CB=CG (GLU)
     120.991     113.100      -7.891       2.500      -3.156    B|88:N=CA=C (GLY)
     116.654     110.400      -6.254       2.000      -3.127    B|89:CB=CA=C (GLU)
     129.443     121.700      -7.743       2.500      -3.097    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.564     110.400      -6.164       2.000      -3.082    B|247:N=CA=CB (LEU)
     104.244     110.400       6.156       2.000       3.078    B|178:CB=CA=C (GLU)
     116.229     111.000      -5.229       1.700      -3.076    A|28:CB=CG=CD2 (LEU)
     116.065     110.600      -5.465       1.800      -3.036    B|156:N=CA=CB (ASP)
     119.176     111.000      -8.176       2.700      -3.028    B|292:N=CA=C (ARG)
     102.829     111.000       8.171       2.700       3.026    B|46:N=CA=C (TYR)
     119.111     111.000      -8.111       2.700      -3.004    B|147:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.509      90.000      87.491      20.000       4.375    B|81:CA=CB=CG=CD1 (PHE)
       8.055      90.000      81.945      20.000       4.097    B|53:CA=CB=CG=CD1 (TRP)
       8.338      90.000      81.662      20.000       4.083    A|81:CA=CB=CG=CD1 (PHE)
       9.372      90.000      80.628      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.065    -180.000     -59.935      15.000      -3.996    B|60:N=CA=CB=CG (MET)
    -120.364    -180.000     -59.636      15.000      -3.976    A|220:N=CA=CB=CG (MET)
    -120.498    -180.000     -59.502      15.000      -3.967    B|58:N=CA=CB=CG (LEU)
    -119.401     -60.000      59.401      15.000       3.960    A|60:N=CA=CB=CG (MET)
     120.960     180.000      59.040      15.000       3.936    B|220:CA=CB=CG=SD (MET)
     118.612      60.000     -58.612      15.000      -3.907    B|289:CA=CB=CG=CD2 (LEU)
      12.051      90.000      77.949      20.000       3.897    A|139:CA=CB=CG=CD1 (TYR)
     118.293      60.000     -58.293      15.000      -3.886    A|289:CA=CB=CG=CD2 (LEU)
      12.850      90.000      77.150      20.000       3.857    B|139:CA=CB=CG=CD1 (TYR)
    -117.483     -60.000      57.483      15.000       3.832    B|208:N=CA=CB=CG (LEU)
    -117.286     -60.000      57.286      15.000       3.819    A|93:CA=CB=CG=CD2 (LEU)
    -123.002    -180.000     -56.998      15.000      -3.800    B|31:N=CA=CB=CG (LEU)
    -123.043    -180.000     -56.957      15.000      -3.797    B|20:N=CA=CB=CG (LEU)
     116.938      60.000     -56.938      15.000      -3.796    A|122:CA=CB=CG=CD (LYS)
     123.342     180.000      56.658      15.000       3.777    A|22:CB=CG=CD=CE (LYS)
     123.451     180.000      56.549      15.000       3.770    A|94:CA=CB=CG=CD (GLU)
    -123.558    -180.000     -56.442      15.000      -3.763    A|31:N=CA=CB=CG (LEU)
       3.565      60.000      56.435      15.000       3.762    A|247:N=CA=CB=CG (LEU)
    -123.842    -180.000     -56.158      15.000      -3.744    B|287:N=CA=CB=SG (CYS)
    -125.253    -180.000     -54.747      15.000      -3.650    A|287:N=CA=CB=SG (CYS)
     125.576     180.000      54.424      15.000       3.628    B|104:CA=CB=CG=CD2 (LEU)
    -126.061    -180.000     -53.939      15.000      -3.596    B|242:N=CA=CB=CG2 (THR)
    -126.320    -180.000     -53.680      15.000      -3.579    A|58:N=CA=CB=CG (LEU)
    -127.463    -180.000     -52.537      15.000      -3.502    A|122:N=CA=CB=CG (LYS)
       7.470      60.000      52.530      15.000       3.502    B|215:N=CA=CB=CG (LEU)
    -127.947    -180.000     -52.053      15.000      -3.470    B|22:CG=CD=CE=NZ (LYS)
     127.964     180.000      52.036      15.000       3.469    A|16:CG=CD=CE=NZ (LYS)
    -128.017    -180.000     -51.983      15.000      -3.466    A|275:CA=CB=CG=CD (ARG)
    -128.156    -180.000     -51.844      15.000      -3.456    B|275:CA=CB=CG=CD (ARG)
    -128.726    -180.000     -51.274      15.000      -3.418    A|106:CA=CB=CG=CD (LYS)
     128.739     180.000      51.261      15.000       3.417    A|204:CA=CB=CG1=CD1 (ILE)
    -111.110     -60.000      51.110      15.000       3.407    A|206:CB=CG=CD=CE (LYS)
     129.008     180.000      50.992      15.000       3.399    A|111:CA=CB=CG=CD2 (LEU)
     129.596     180.000      50.404      15.000       3.360    B|111:CA=CB=CG=CD2 (LEU)
    -110.033     -60.000      50.033      15.000       3.336    B|206:CB=CG=CD=CE (LYS)
    -130.382    -180.000     -49.618      15.000      -3.308    A|289:N=CA=CB=CG (LEU)
     109.537      60.000     -49.537      15.000      -3.302    B|154:N=CA=CB=CG2 (THR)
     109.369      60.000     -49.369      15.000      -3.291    A|201:CG=CD=CE=NZ (LYS)
    -130.710    -180.000     -49.290      15.000      -3.286    B|289:N=CA=CB=CG (LEU)
     130.932     180.000      49.068      15.000       3.271    B|223:CB=CG=SD=CE (MET)
    -130.961    -180.000     -49.039      15.000      -3.269    B|9:N=CA=CB=CG (ARG)
     108.524      60.000     -48.524      15.000      -3.235    B|201:CG=CD=CE=NZ (LYS)
    -131.970    -180.000     -48.030      15.000      -3.202    A|186:N=CA=CB=CG (HIS)
    -132.125    -180.000     -47.875      15.000      -3.192    A|12:N=CA=CB=CG (LEU)
    -132.678    -180.000     -47.322      15.000      -3.155    B|260:N=CA=CB=CG (MET)
      12.773      60.000      47.227      15.000       3.148    B|247:N=CA=CB=CG (LEU)
    -105.895     -60.000      45.895      15.000       3.060    A|209:N=CA=CB=CG (GLU)
     105.850      60.000     -45.850      15.000      -3.057    B|217:CA=CB=CG=CD (GLU)
    -134.299    -180.000     -45.701      15.000      -3.047    A|7:N=CA=CB=CG2 (THR)
    -134.804    -180.000     -45.196      15.000      -3.013    B|94:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.079       0.020       3.948    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
       2.451       3.270       0.819       0.200       4.096    A|185:C(THR)=A|186:O(HIS)
       3.107       3.870       0.763       0.200       3.813    B|215:CB(LEU)=B|216:CA(PRO)
       2.447       3.190       0.743       0.200       3.716    A|186:O(HIS)=A|187:CD(PRO)
       2.872       3.590       0.718       0.200       3.592    A|111:CA=CD1 (LEU)
       2.877       3.590       0.713       0.200       3.564    B|111:CA=CD1 (LEU)
       2.736       3.440       0.704       0.200       3.520    B|222:O(PHE)=B|223:CB(MET)
       2.576       3.270       0.694       0.200       3.468    A|86:O(ASP)=A|87:C(PRO)
       2.748       3.440       0.692       0.200       3.462    A|93:O(LEU)=A|94:CB(GLU)
       2.828       3.520       0.692       0.200       3.458    B|184:CG=NH1 (ARG)
       2.810       3.470       0.660       0.200       3.302    B|218:O(GLU)=B|219:CB(THR)
       3.232       3.880       0.648       0.200       3.239    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.893       3.540       0.647       0.200       3.234    B|122:CB=CE (LYS)
       2.946       3.590       0.644       0.200       3.221    B|31:CA=CD2 (LEU)
       2.951       3.590       0.639       0.200       3.195    A|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.188    B|289:CA=CD1 (LEU)
       3.232       3.860       0.628       0.200       3.139    A|215:CD2(LEU)=A|220:CG(MET)
       2.647       3.270       0.623       0.200       3.113    A|216:C(PRO)=A|217:O(GLU)
       2.974       3.590       0.616       0.200       3.079    B|104:CA=CD1 (LEU)
       2.960       3.570       0.610       0.200       3.051    A|86:CA(ASP)=A|87:CD(PRO)
       2.986       3.590       0.604       0.200       3.021    A|58:CA=CD1 (LEU)
 

  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)
             4.84                A|7:C (THR)          
             4.62                A|156:N (ASP)        
             4.59                A|21:O (ILE)         
             4.54                B|156:N (ASP)        
             4.53                A|7:O (THR)          
             3.54                A|28:CG (LEU)        
             3.52                B|28:CG (LEU)        
             3.21                B|204:CD1 (ILE)      
             3.21                A|204:CD1 (ILE)      
             3.10                A|21:CG2 (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)        
            96.38                B|35:CG (GLN)        
            96.38                A|35:CG (GLN)        
            94.95                B|28:CD1 (LEU)       
            94.95                A|28:CD1 (LEU)       
            94.01                A|154:CG2 (THR)      
            94.01                B|154:CG2 (THR)      
            93.47                B|31:CD2 (LEU)       
            93.47                A|31:CD2 (LEU)       
            90.01                B|260:CG (MET)       
            90.01                A|260:CG (MET)       
            88.79                B|104:CD1 (LEU)      
            88.79                A|104:CD1 (LEU)      
            87.86                B|177:OE1 (GLN)      
            87.86                A|177:OE1 (GLN)      
            86.72                B|260:CE (MET)       
            86.72                A|260:CE (MET)       
            86.12                B|22:CG (LYS)        
            86.12                A|22:CG (LYS)        
            86.06                B|230:CE (LYS)       
            86.06                A|230:CE (LYS)       
            85.79                B|177:NE2 (GLN)      
            85.79                A|177:NE2 (GLN)      
            85.71                A|104:CD2 (LEU)      
            85.71                B|104:CD2 (LEU)      
            84.57                B|154:OG1 (THR)      
            84.57                A|154:OG1 (THR)      
            83.22                A|26:OE2 (GLU)       
            83.22                B|26:OE2 (GLU)       
            83.04                B|234:CD (LYS)       
            83.04                A|234:CD (LYS)       
            82.58                A|234:CG (LYS)       
            82.58                B|234:CG (LYS)       
            82.48                B|28:CD2 (LEU)       
            82.48                A|28:CD2 (LEU)       
            82.12                B|230:CD (LYS)       
            82.12                A|230:CD (LYS)       
            81.88                B|31:CD1 (LEU)       
            81.88                A|31:CD1 (LEU)       
            79.90                B|116:NE2 (GLN)      
            79.90                A|116:NE2 (GLN)      
            79.80                A|35:OE1 (GLN)       
            79.80                B|35:OE1 (GLN)       
            79.56                A|26:OE1 (GLU)       
            79.56                B|26:OE1 (GLU)       
            78.88                A|116:OE1 (GLN)      
            78.88                B|116:OE1 (GLN)      
            78.22                A|9:CG (ARG)         
            78.22                B|9:CG (ARG)         
            76.77                A|9:CD (ARG)         
            76.77                B|9:CD (ARG)         
            74.97                A|230:NZ (LYS)       
            74.97                B|230:NZ (LYS)       
            74.59                A|120:OD2 (ASP)      
            74.59                B|120:OD2 (ASP)      
            73.82                A|35:NE2 (GLN)       
            73.82                B|35:NE2 (GLN)       
            71.49                B|120:OD1 (ASP)      
            71.49                A|120:OD1 (ASP)      
            71.27                A|230:CG (LYS)       
            71.27                B|230:CG (LYS)       
            69.00                B|23:CE1 (TYR)       
            69.00                A|23:CE1 (TYR)       
            66.29                A|234:CE (LYS)       
            66.29                B|234:CE (LYS)       
            61.10                A|98:OD1 (ASP)       
            61.10                B|98:OD1 (ASP)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.487
        11.8     A|186:O(HIS)        
         9.9     A|186:C(HIS)        
         8.4     A|187:CD(PRO)       
         8.0     A|86:CA(ASP)        
         7.9     A|187:N(PRO)        
         7.9     A|10:C(PRO)         
         7.7     A|186:CA(HIS)       
         7.1     A|187:CA(PRO)       
         7.0     B|155:C(TRP)        
         7.0     B|215:CB(LEU)       
         6.8     A|87:C(PRO)         
         6.6     A|217:O(GLU)        
         6.4     A|185:C(THR)        
         6.4     A|86:N(ASP)         
         6.4     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.2     B|222:O(PHE)        
         6.1     A|86:O(ASP)         
         6.0     A|87:CA(PRO)        
         6.0     B|186:CA(HIS)       
         6.0     A|10:CA(PRO)        
         6.0     A|215:CD2(LEU)      
         5.8     B|215:CA(LEU)       
         5.8     B|10:CA(PRO)        
         5.8     A|85:C(ASN)         
         5.6     A|187:C(PRO)        
         5.4     B|187:CA(PRO)       
         5.3     A|93:O(LEU)         
         5.3     A|186:N(HIS)        
         5.2     A|11:C(PRO)         
         5.2     A|247:CD2(LEU)      
         5.2     A|185:O(THR)        
         5.1     A|86:OD1(ASP)       
         5.1     A|9:CA(ARG)         
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     A|87:CB(PRO)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:N(ASP)        
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.7     A|94:CB(GLU)        
         4.6     B|184:CG(ARG)       
         4.5     B|89:CA(GLU)        
         4.5     A|84:C(VAL)         
         4.5     A|207:CG2(ILE)      
         4.5     B|222:C(PHE)        
         4.5     B|46:CA(TYR)        
         4.4     A|46:CA(TYR)        
         4.4     A|93:C(LEU)         
         4.4     B|86:N(ASP)         
         4.4     B|85:CA(ASN)        
         4.4     B|122:CB(LYS)       
         4.3     B|216:CA(PRO)       
         4.3     B|223:CB(MET)       
         4.3     B|90:CD(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     A|11:N(PRO)         
         4.2     B|104:CA(LEU)       
         4.2     B|186:C(HIS)        
         4.2     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     A|9:O(ARG)          
         4.1     A|86:C(ASP)         
         4.1     B|20:CA(LEU)        
         4.1     B|84:C(VAL)         
         4.1     B|111:CA(LEU)       
         4.1     B|11:CA(PRO)        
         4.1     B|101:CA(PRO)       
         4.1     B|114:CA(LEU)       
         4.1     B|90:C(PRO)         
         4.1     B|9:CA(ARG)         
         4.1     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     A|84:CA(VAL)        
         4.0     B|90:CA(PRO)        
         4.0     B|218:N(GLU)        
         4.0     B|9:O(ARG)          
         3.9     A|152:O(PRO)        
         3.9     B|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.9     B|87:CA(PRO)        
         3.9     B|11:C(PRO)         
         3.9     B|152:O(PRO)        
         3.9     B|178:CB(GLU)       
         3.9     B|219:CB(THR)       
         3.9     B|185:C(THR)        
         3.9     A|46:O(TYR)         
         3.8     A|90:C(PRO)         
         3.8     A|90:CA(PRO)        
         3.8     A|216:CD(PRO)       
         3.8     A|89:O(GLU)         
         3.8     A|131:CA(ASN)       
         3.8     A|154:CB(THR)       
         3.8     A|114:CA(LEU)       
         3.8     A|220:SD(MET)       
         3.7     A|219:N(THR)        
         3.7     A|131:C(ASN)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
