 
 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       0.527      2620.53       0.555
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7561.44       1.180
     TORS split-harmonic tors       1049       0.000       23.10       1.476         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.10                  3138.99       2.992
     TRIG.onal planes (angs)         110       2.000      0.0079       0.396        34.51       0.314
     PLAN general plane (angs)       666       5.000      0.0157       0.785      2053.55       3.083
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6788.67       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             30797.87
     CHIRAL (gelly semiharmon)       584       5.000                                10.57
     SIM similarity restraint for NCS and/or TARGET                               9522.07
     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                           2.95 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         1.229  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.635       1.506      -0.129       0.039      -3.320    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.218     121.700     -13.518       2.500      -5.407    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.078     111.000      11.922       2.700       4.416    A|86:N=CA=C (ASP)
      99.797     111.000      11.203       2.700       4.149    B|222:N=CA=C (PHE)
     100.111     111.000      10.889       2.700       4.033    B|218:N=CA=C (GLU)
     131.769     121.700     -10.069       2.500      -4.028    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.434     111.000     -10.434       2.700      -3.865    B|86:N=CA=C (ASP)
     121.710     111.600     -10.110       2.700      -3.744    B|185:CB=CA=C (THR)
     130.981     121.700      -9.281       2.500      -3.712    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.921     121.700      -9.221       2.500      -3.688    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.526     110.500     -11.026       3.000      -3.675    B|104:CD1=CG=CD2 (LEU)
     130.844     121.700      -9.144       2.500      -3.658    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.691     121.700      -8.991       2.500      -3.597    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.471     115.300      -8.171       2.300      -3.552    B|215:CA=CB=CG (LEU)
     135.525     127.000      -8.525       2.400      -3.552    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.659     111.000       9.341       2.700       3.460    B|155:N=CA=C (TRP)
     130.271     121.700      -8.571       2.500      -3.429    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.988     112.100      -8.888       2.600      -3.419    A|87:N=CA=C (PRO)
     120.205     111.000      -9.205       2.700      -3.409    A|239:N=CA=C (ASN)
     120.117     111.000      -9.117       2.700      -3.377    B|239:N=CA=C (ASN)
     119.844     111.000      -8.844       2.700      -3.276    B|122:N=CA=C (LYS)
     102.194     111.000       8.806       2.700       3.261    A|93:N=CA=C (LEU)
     116.458     110.300      -6.158       1.900      -3.241    A|154:N=CA=CB (THR)
     118.470     111.700      -6.770       2.100      -3.224    A|87:CB=CA=C (PRO)
     129.746     121.700      -8.046       2.500      -3.218    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.015     113.600      -5.415       1.700      -3.185    A|186:CA=CB=CG (HIS)
     119.544     111.000      -8.544       2.700      -3.164    A|147:N=CA=C (LYS)
     119.538     111.000      -8.538       2.700      -3.162    B|292:N=CA=C (ARG)
     119.357     111.000      -8.357       2.700      -3.095    A|292:N=CA=C (ARG)
     125.712     117.100      -8.612       2.800      -3.076    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.763     111.000       8.237       2.700       3.051    B|223:N=CA=C (MET)
     120.085     113.400      -6.685       2.200      -3.039    B|178:CA=CB=CG (GLU)
     116.041     110.600      -5.441       1.800      -3.023    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.235      90.000      86.765      20.000       4.338    B|81:CA=CB=CG=CD1 (PHE)
       8.645      90.000      81.355      20.000       4.068    B|53:CA=CB=CG=CD1 (TRP)
       8.713      90.000      81.287      20.000       4.064    A|81:CA=CB=CG=CD1 (PHE)
       9.604      90.000      80.396      20.000       4.020    A|53:CA=CB=CG=CD1 (TRP)
    -119.819     -60.000      59.819      15.000       3.988    B|60:N=CA=CB=CG (MET)
    -119.385     -60.000      59.385      15.000       3.959    A|60:N=CA=CB=CG (MET)
     121.900     180.000      58.100      15.000       3.873    A|289:CA=CB=CG=CD2 (LEU)
      12.626      90.000      77.374      20.000       3.869    A|139:CA=CB=CG=CD1 (TYR)
     122.016     180.000      57.984      15.000       3.866    B|289:CA=CB=CG=CD2 (LEU)
      13.187      90.000      76.813      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
    -122.556    -180.000     -57.444      15.000      -3.830    A|122:N=CA=CB=CG (LYS)
     117.004      60.000     -57.004      15.000      -3.800    A|201:CG=CD=CE=NZ (LYS)
    -116.970     -60.000      56.970      15.000       3.798    B|208:N=CA=CB=CG (LEU)
    -123.150    -180.000     -56.850      15.000      -3.790    B|31:N=CA=CB=CG (LEU)
    -123.632    -180.000     -56.368      15.000      -3.758    B|58:CA=CB=CG=CD2 (LEU)
     123.985     180.000      56.015      15.000       3.734    B|223:CB=CG=SD=CE (MET)
    -124.088    -180.000     -55.912      15.000      -3.727    A|31:N=CA=CB=CG (LEU)
    -124.160    -180.000     -55.840      15.000      -3.723    B|242:N=CA=CB=CG2 (THR)
    -124.201    -180.000     -55.799      15.000      -3.720    A|93:CA=CB=CG=CD2 (LEU)
     124.309     180.000      55.691      15.000       3.713    B|220:CA=CB=CG=SD (MET)
     115.679      60.000     -55.679      15.000      -3.712    B|201:CG=CD=CE=NZ (LYS)
    -124.516    -180.000     -55.484      15.000      -3.699    B|20:N=CA=CB=CG (LEU)
    -124.949    -180.000     -55.051      15.000      -3.670    B|287:N=CA=CB=SG (CYS)
     114.943      60.000     -54.943      15.000      -3.663    A|94:CA=CB=CG=CD (GLU)
    -114.688     -60.000      54.688      15.000       3.646    A|58:N=CA=CB=CG (LEU)
    -114.441     -60.000      54.441      15.000       3.629    A|220:N=CA=CB=CG (MET)
    -125.886    -180.000     -54.114      15.000      -3.608    A|287:N=CA=CB=SG (CYS)
    -126.731    -180.000     -53.269      15.000      -3.551    B|275:CA=CB=CG=CD (ARG)
    -126.882    -180.000     -53.118      15.000      -3.541    A|275:CA=CB=CG=CD (ARG)
     113.011      60.000     -53.011      15.000      -3.534    A|22:CB=CG=CD=CE (LYS)
    -127.133    -180.000     -52.867      15.000      -3.524    B|94:N=CA=CB=CG (GLU)
       7.377      60.000      52.623      15.000       3.508    B|215:N=CA=CB=CG (LEU)
    -112.324     -60.000      52.324      15.000       3.488    B|58:N=CA=CB=CG (LEU)
     128.023     180.000      51.977      15.000       3.465    A|111:CA=CB=CG=CD2 (LEU)
     128.287     180.000      51.713      15.000       3.448    B|104:CA=CB=CG=CD2 (LEU)
     128.405     180.000      51.595      15.000       3.440    A|16:CG=CD=CE=NZ (LYS)
    -111.512     -60.000      51.512      15.000       3.434    A|206:CB=CG=CD=CE (LYS)
     128.493     180.000      51.507      15.000       3.434    B|111:CA=CB=CG=CD2 (LEU)
     110.736      60.000     -50.736      15.000      -3.382    A|122:CA=CB=CG=CD (LYS)
    -129.313    -180.000     -50.687      15.000      -3.379    B|9:N=CA=CB=CG (ARG)
    -110.537     -60.000      50.537      15.000       3.369    B|206:CB=CG=CD=CE (LYS)
    -131.641    -180.000     -48.359      15.000      -3.224    A|12:N=CA=CB=CG (LEU)
    -131.801    -180.000     -48.199      15.000      -3.213    A|186:N=CA=CB=CG (HIS)
    -132.101    -180.000     -47.899      15.000      -3.193    B|260:N=CA=CB=CG (MET)
     -12.921     -60.000     -47.079      15.000      -3.139    B|72:N=CA=CB=CG (ARG)
     133.031     180.000      46.969      15.000       3.131    A|58:CA=CB=CG=CD2 (LEU)
    -133.145    -180.000     -46.855      15.000      -3.124    A|289:N=CA=CB=CG (LEU)
    -133.169    -180.000     -46.831      15.000      -3.122    A|106:CA=CB=CG=CD (LYS)
    -133.267    -180.000     -46.733      15.000      -3.116    B|289:N=CA=CB=CG (LEU)
    -106.707     -60.000      46.707      15.000       3.114    A|209:N=CA=CB=CG (GLU)
    -106.436     -60.000      46.436      15.000       3.096    B|209:N=CA=CB=CG (GLU)
      13.843      60.000      46.157      15.000       3.077    B|247:N=CA=CB=CG (LEU)
    -105.732     -60.000      45.732      15.000       3.049    A|122:CB=CG=CD=CE (LYS)
    -134.307    -180.000     -45.693      15.000      -3.046    A|182:CA=CB=CG=CD2 (LEU)
      14.615      60.000      45.385      15.000       3.026    A|247:N=CA=CB=CG (LEU)
    -134.928    -180.000     -45.072      15.000      -3.005    A|292:N=CA=CB=CG (ARG)
    -134.973    -180.000     -45.027      15.000      -3.002    B|292:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.069       0.020       3.448    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.063       0.020       3.147    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       3.127       3.870       0.743       0.200       3.716    B|215:CB(LEU)=B|216:CA(PRO)
       2.743       3.460       0.717       0.200       3.584    B|24:O(PHE)=B|28:CD2(LEU)
       2.879       3.590       0.711       0.200       3.554    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.527    B|111:CA=CD1 (LEU)
       2.907       3.590       0.683       0.200       3.414    A|58:CA=CD1 (LEU)
       2.598       3.270       0.672       0.200       3.358    A|86:O(ASP)=A|87:C(PRO)
       2.920       3.590       0.670       0.200       3.352    B|31:CA=CD2 (LEU)
       2.773       3.440       0.667       0.200       3.335    A|93:O(LEU)=A|94:CB(GLU)
       2.531       3.190       0.659       0.200       3.296    A|186:O(HIS)=A|187:CD(PRO)
       2.612       3.270       0.658       0.200       3.290    A|185:C(THR)=A|186:O(HIS)
       2.933       3.590       0.657       0.200       3.285    A|289:CA=CD1 (LEU)
       2.939       3.590       0.651       0.200       3.256    B|289:CA=CD1 (LEU)
       2.796       3.440       0.644       0.200       3.219    B|222:O(PHE)=B|223:CB(MET)
       2.838       3.470       0.632       0.200       3.162    B|218:O(GLU)=B|219:CB(THR)
       2.810       3.440       0.630       0.200       3.148    A|217:O(GLU)=A|218:CB(GLU)
       2.918       3.540       0.622       0.200       3.110    B|122:CB=CE (LYS)
       2.949       3.570       0.621       0.200       3.104    A|86:CA(ASP)=A|87:CD(PRO)
       2.970       3.590       0.620       0.200       3.098    B|104:CA=CD1 (LEU)
       2.833       3.440       0.607       0.200       3.036    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             5.00                A|7:O (THR)          
             4.79                A|156:N (ASP)        
             4.69                B|156:N (ASP)        
             4.43                A|21:O (ILE)         
             4.33                A|7:C (THR)          
             3.65                A|21:CG2 (ILE)       
             3.57                A|21:CA (ILE)        
             3.50                A|204:CD1 (ILE)      
             3.48                B|204:CD1 (ILE)      
             3.40                A|21:CG1 (ILE)       
             3.13                A|21:C (ILE)         
             3.01                A|98:OD2 (ASP)       
 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)        
            95.72                B|35:CG (GLN)        
            95.72                A|35:CG (GLN)        
            93.76                A|154:CG2 (THR)      
            93.76                B|154:CG2 (THR)      
            91.70                B|31:CD2 (LEU)       
            91.70                A|31:CD2 (LEU)       
            89.57                B|260:CG (MET)       
            89.57                A|260:CG (MET)       
            89.00                B|104:CD1 (LEU)      
            89.00                A|104:CD1 (LEU)      
            88.11                A|154:OG1 (THR)      
            88.11                B|154:OG1 (THR)      
            88.04                B|28:CD1 (LEU)       
            88.04                A|28:CD1 (LEU)       
            87.99                B|177:OE1 (GLN)      
            87.99                A|177:OE1 (GLN)      
            86.58                B|22:CG (LYS)        
            86.58                A|22:CG (LYS)        
            86.44                B|260:CE (MET)       
            86.44                A|260:CE (MET)       
            86.07                B|177:NE2 (GLN)      
            86.07                A|177:NE2 (GLN)      
            84.57                B|230:CE (LYS)       
            84.57                A|230:CE (LYS)       
            84.41                B|104:CD2 (LEU)      
            84.41                A|104:CD2 (LEU)      
            84.01                A|26:OE2 (GLU)       
            84.01                B|26:OE2 (GLU)       
            83.12                B|28:CD2 (LEU)       
            83.12                A|28:CD2 (LEU)       
            82.12                A|230:CD (LYS)       
            82.12                B|230:CD (LYS)       
            81.97                B|116:NE2 (GLN)      
            81.97                A|116:NE2 (GLN)      
            81.62                A|31:CD1 (LEU)       
            81.62                B|31:CD1 (LEU)       
            80.01                A|26:OE1 (GLU)       
            80.01                B|26:OE1 (GLU)       
            79.45                B|234:CG (LYS)       
            79.45                A|234:CG (LYS)       
            78.52                A|116:OE1 (GLN)      
            78.52                B|116:OE1 (GLN)      
            77.92                A|35:OE1 (GLN)       
            77.92                B|35:OE1 (GLN)       
            77.65                A|9:CG (ARG)         
            77.65                B|9:CG (ARG)         
            77.05                A|120:OD2 (ASP)      
            77.05                B|120:OD2 (ASP)      
            75.82                B|9:CD (ARG)         
            75.82                A|9:CD (ARG)         
            73.82                A|230:NZ (LYS)       
            73.82                B|230:NZ (LYS)       
            73.77                B|35:NE2 (GLN)       
            73.77                A|35:NE2 (GLN)       
            72.88                A|120:OD1 (ASP)      
            72.88                B|120:OD1 (ASP)      
            69.82                A|234:CD (LYS)       
            69.82                B|234:CD (LYS)       
            68.45                B|23:CE1 (TYR)       
            68.45                A|23:CE1 (TYR)       
            68.38                B|234:CE (LYS)       
            68.38                A|234:CE (LYS)       
            68.25                B|230:CG (LYS)       
            68.25                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.423
         8.5     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     A|186:C(HIS)        
         6.6     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.5     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     A|187:CA(PRO)       
         6.2     A|87:C(PRO)         
         6.2     A|86:O(ASP)         
         6.1     A|187:CD(PRO)       
         6.0     A|86:N(ASP)         
         5.9     A|10:CA(PRO)        
         5.9     B|215:CA(LEU)       
         5.7     A|187:N(PRO)        
         5.6     B|187:CA(PRO)       
         5.5     A|85:C(ASN)         
         5.4     B|222:O(PHE)        
         5.4     B|10:CA(PRO)        
         5.3     B|186:CA(HIS)       
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.0     A|187:C(PRO)        
         5.0     A|11:C(PRO)         
         5.0     A|11:CA(PRO)        
         4.9     A|87:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     A|90:CD(PRO)        
         4.7     A|89:O(GLU)         
         4.6     B|104:CD1(LEU)      
         4.6     B|86:N(ASP)         
         4.6     A|93:C(LEU)         
         4.6     A|185:C(THR)        
         4.5     B|46:CA(TYR)        
         4.5     B|11:CA(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     B|12:CA(LEU)        
         4.5     A|84:C(VAL)         
         4.4     B|28:CD2(LEU)       
         4.4     A|217:O(GLU)        
         4.4     A|9:CA(ARG)         
         4.4     B|104:CA(LEU)       
         4.3     B|11:C(PRO)         
         4.3     A|89:CB(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     B|216:CA(PRO)       
         4.2     A|152:O(PRO)        
         4.2     B|122:N(LYS)        
         4.2     A|185:O(THR)        
         4.2     B|20:CA(LEU)        
         4.1     A|86:C(ASP)         
         4.1     B|152:O(PRO)        
         4.1     A|58:CA(LEU)        
         4.1     B|155:CA(TRP)       
         4.1     B|87:CA(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     B|222:C(PHE)        
         4.1     A|94:CB(GLU)        
         4.1     A|89:CA(GLU)        
         4.1     B|9:O(ARG)          
         4.0     A|84:CA(VAL)        
         4.0     B|24:O(PHE)         
         4.0     A|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     B|186:C(HIS)        
         4.0     B|101:CA(PRO)       
         4.0     A|215:CD2(LEU)      
         4.0     B|122:CB(LYS)       
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|58:CD1(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     A|11:N(PRO)         
         4.0     B|85:CA(ASN)        
         3.9     A|46:O(TYR)         
         3.9     A|9:O(ARG)          
         3.9     B|84:C(VAL)         
         3.9     A|289:CA(LEU)       
         3.9     B|218:N(GLU)        
         3.9     A|86:OD1(ASP)       
         3.8     B|90:CD(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     A|99:CA(THR)        
         3.8     A|207:CG2(ILE)      
         3.8     B|90:C(PRO)         
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     B|289:CA(LEU)       
         3.8     B|86:C(ASP)         
         3.8     A|218:CB(GLU)       
         3.7     A|154:CA(THR)       
         3.7     B|187:N(PRO)        
         3.7     A|154:CB(THR)       
         3.7     B|223:CB(MET)       
         3.7     B|219:CB(THR)       
         3.7     B|90:CA(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
