 
 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      2551.87       0.541
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7531.35       1.176
     TORS split-harmonic tors       1049       0.000       22.92       1.465         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.92                  3100.84       2.956
     TRIG.onal planes (angs)         110       2.000      0.0080       0.398        34.88       0.317
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2002.88       3.007
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6769.14       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5083       4.000                             30555.18
     CHIRAL (gelly semiharmon)       584       5.000                                 6.94
     SIM similarity restraint for NCS and/or TARGET                               9327.33
     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                           2.90 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   135.03 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.227  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.027     121.700     -13.327       2.500      -5.331    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.713     111.000      11.287       2.700       4.180    A|86:N=CA=C (ASP)
     131.806     121.700     -10.106       2.500      -4.042    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.446     110.500     -11.946       3.000      -3.982    B|104:CD1=CG=CD2 (LEU)
     121.341     111.000     -10.341       2.700      -3.830    B|86:N=CA=C (ASP)
     100.701     111.000      10.299       2.700       3.815    B|222:N=CA=C (PHE)
     100.740     111.000      10.260       2.700       3.800    B|218:N=CA=C (GLU)
     130.880     121.700      -9.180       2.500      -3.672    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.760     121.700      -9.060       2.500      -3.624    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.691     121.700      -8.991       2.500      -3.596    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.690     121.700      -8.990       2.500      -3.596    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.273     121.700      -8.573       2.500      -3.429    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.800     111.000       9.200       2.700       3.408    B|155:N=CA=C (TRP)
     120.055     111.000      -9.055       2.700      -3.354    A|239:N=CA=C (ASN)
     120.033     111.000      -9.033       2.700      -3.346    B|239:N=CA=C (ASN)
     116.634     110.300      -6.334       1.900      -3.334    A|154:N=CA=CB (THR)
     129.976     121.700      -8.276       2.500      -3.310    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     122.913     115.300      -7.613       2.300      -3.310    B|215:CA=CB=CG (LEU)
     119.227     113.600      -5.627       1.700      -3.310    A|186:CA=CB=CG (HIS)
     119.876     111.000      -8.876       2.700      -3.287    A|147:N=CA=C (LYS)
     134.855     127.000      -7.855       2.400      -3.273    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     116.889     110.400      -6.489       2.000      -3.245    A|86:CB=CA=C (ASP)
     120.457     112.100      -8.357       2.600      -3.214    A|87:N=CA=C (PRO)
     119.648     111.000      -8.648       2.700      -3.203    B|292:N=CA=C (ARG)
     116.289     110.600      -5.689       1.800      -3.160    B|156:N=CA=CB (ASP)
     125.930     117.100      -8.830       2.800      -3.154    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.490     111.000      -8.490       2.700      -3.145    A|292:N=CA=C (ARG)
     120.866     113.100      -7.766       2.500      -3.106    A|88:N=CA=C (GLY)
     104.056     112.100       8.044       2.600       3.094    A|90:N=CA=C (PRO)
     102.720     111.000       8.280       2.700       3.067    B|223:N=CA=C (MET)
     119.218     111.000      -8.218       2.700      -3.044    B|122:N=CA=C (LYS)
     102.804     111.000       8.196       2.700       3.036    A|93:N=CA=C (LEU)
     102.843     111.000       8.157       2.700       3.021    B|46:N=CA=C (TYR)
     129.239     121.700      -7.539       2.500      -3.015    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.227     121.700      -7.527       2.500      -3.011    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.111      90.000      85.889      20.000       4.294    B|81:CA=CB=CG=CD1 (PHE)
       8.388      90.000      81.612      20.000       4.081    B|53:CA=CB=CG=CD1 (TRP)
       9.731      90.000      80.269      20.000       4.013    A|53:CA=CB=CG=CD1 (TRP)
       9.872      90.000      80.128      20.000       4.006    A|81:CA=CB=CG=CD1 (PHE)
    -120.100    -180.000     -59.900      15.000      -3.993    B|31:N=CA=CB=CG (LEU)
    -119.827     -60.000      59.827      15.000       3.988    B|60:N=CA=CB=CG (MET)
    -119.642     -60.000      59.642      15.000       3.976    A|60:N=CA=CB=CG (MET)
    -120.465    -180.000     -59.535      15.000      -3.969    B|94:N=CA=CB=CG (GLU)
     119.249      60.000     -59.249      15.000      -3.950    A|58:CA=CB=CG=CD2 (LEU)
      12.100      90.000      77.900      20.000       3.895    A|139:CA=CB=CG=CD1 (TYR)
      12.765      90.000      77.235      20.000       3.862    B|139:CA=CB=CG=CD1 (TYR)
    -117.242     -60.000      57.242      15.000       3.816    A|122:N=CA=CB=CG (LYS)
    -123.427    -180.000     -56.573      15.000      -3.772    B|242:N=CA=CB=CG2 (THR)
     116.353      60.000     -56.353      15.000      -3.757    A|22:CB=CG=CD=CE (LYS)
       3.661      60.000      56.339      15.000       3.756    B|215:N=CA=CB=CG (LEU)
    -115.666     -60.000      55.666      15.000       3.711    B|208:N=CA=CB=CG (LEU)
    -124.823    -180.000     -55.177      15.000      -3.678    A|31:N=CA=CB=CG (LEU)
     125.007     180.000      54.993      15.000       3.666    B|201:CG=CD=CE=NZ (LYS)
     125.179     180.000      54.821      15.000       3.655    A|289:CA=CB=CG=CD2 (LEU)
     125.214     180.000      54.786      15.000       3.652    B|289:CA=CB=CG=CD2 (LEU)
     114.388      60.000     -54.388      15.000      -3.626    B|223:CB=CG=SD=CE (MET)
    -125.649    -180.000     -54.351      15.000      -3.623    B|287:N=CA=CB=SG (CYS)
    -125.793    -180.000     -54.207      15.000      -3.614    B|275:CA=CB=CG=CD (ARG)
    -125.863    -180.000     -54.137      15.000      -3.609    A|275:CA=CB=CG=CD (ARG)
    -114.038     -60.000      54.038      15.000       3.603    A|206:CB=CG=CD=CE (LYS)
    -113.494     -60.000      53.494      15.000       3.566    B|206:CB=CG=CD=CE (LYS)
    -126.559    -180.000     -53.441      15.000      -3.563    A|287:N=CA=CB=SG (CYS)
     126.566     180.000      53.434      15.000       3.562    B|220:CA=CB=CG=SD (MET)
    -126.756    -180.000     -53.244      15.000      -3.550    B|20:N=CA=CB=CG (LEU)
     126.962     180.000      53.038      15.000       3.536    A|201:CG=CD=CE=NZ (LYS)
     127.722     180.000      52.278      15.000       3.485    B|111:CA=CB=CG=CD2 (LEU)
     127.730     180.000      52.270      15.000       3.485    A|111:CA=CB=CG=CD2 (LEU)
     128.859     180.000      51.141      15.000       3.409    A|16:CG=CD=CE=NZ (LYS)
     130.122     180.000      49.878      15.000       3.325    B|104:CA=CB=CG=CD2 (LEU)
    -109.814     -60.000      49.814      15.000       3.321    A|122:CB=CG=CD=CE (LYS)
    -109.442     -60.000      49.442      15.000       3.296    A|58:N=CA=CB=CG (LEU)
    -130.962    -180.000     -49.038      15.000      -3.269    A|12:N=CA=CB=CG (LEU)
    -131.095    -180.000     -48.905      15.000      -3.260    A|93:CA=CB=CG=CD2 (LEU)
    -108.714     -60.000      48.714      15.000       3.248    B|58:CA=CB=CG=CD2 (LEU)
     -11.945     -60.000     -48.055      15.000      -3.204    B|72:N=CA=CB=CG (ARG)
    -131.974    -180.000     -48.026      15.000      -3.202    B|260:N=CA=CB=CG (MET)
    -132.908    -180.000     -47.092      15.000      -3.139    A|292:N=CA=CB=CG (ARG)
    -132.927    -180.000     -47.073      15.000      -3.138    A|186:N=CA=CB=CG (HIS)
    -133.010    -180.000     -46.990      15.000      -3.133    A|7:N=CA=CB=CG2 (THR)
    -106.856     -60.000      46.856      15.000       3.124    B|234:N=CA=CB=CG (LYS)
    -106.796     -60.000      46.796      15.000       3.120    A|209:N=CA=CB=CG (GLU)
    -133.206    -180.000     -46.794      15.000      -3.120    B|292:N=CA=CB=CG (ARG)
    -106.395     -60.000      46.395      15.000       3.093    A|220:N=CA=CB=CG (MET)
    -106.219     -60.000      46.219      15.000       3.081    B|209:N=CA=CB=CG (GLU)
     106.205      60.000     -46.205      15.000      -3.080    A|94:CA=CB=CG=CD (GLU)
    -133.979    -180.000     -46.021      15.000      -3.068    A|182:CA=CB=CG=CD2 (LEU)
    -134.329    -180.000     -45.671      15.000      -3.045    B|182:CA=CB=CG=CD2 (LEU)
    -105.642     -60.000      45.642      15.000       3.043    B|58:N=CA=CB=CG (LEU)
    -105.463     -60.000      45.463      15.000       3.031    B|41:CA=CB=CG=CD2 (LEU)
    -105.218     -60.000      45.218      15.000       3.015    A|41:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.066       0.020       3.306    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.091    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
       2.649       3.460       0.811       0.200       4.054    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.793    B|215:CB(LEU)=B|216:CA(PRO)
       2.879       3.590       0.711       0.200       3.556    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.519    B|111:CA=CD1 (LEU)
       2.913       3.590       0.677       0.200       3.384    B|31:CA=CD2 (LEU)
       2.769       3.440       0.671       0.200       3.354    A|93:O(LEU)=A|94:CB(GLU)
       2.773       3.440       0.667       0.200       3.336    A|217:O(GLU)=A|218:CB(GLU)
       2.930       3.590       0.660       0.200       3.299    A|289:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.278    A|86:O(ASP)=A|87:C(PRO)
       2.934       3.590       0.656       0.200       3.278    B|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.275    A|58:CA=CD1 (LEU)
       2.816       3.460       0.644       0.200       3.221    B|24:O(PHE)=B|28:CD2(LEU)
       2.855       3.470       0.615       0.200       3.077    B|218:O(GLU)=B|219:CB(THR)
       2.582       3.190       0.608       0.200       3.040    A|186:O(HIS)=A|187:CD(PRO)
       2.966       3.570       0.604       0.200       3.020    A|86:CA(ASP)=A|87:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             5.36                A|21:O (ILE)         
             5.05                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.10                A|7:C (THR)          
             3.43                A|21:CG2 (ILE)       
             3.34                A|21:CA (ILE)        
             3.31                A|80:O (PRO)         
             3.30                B|80:O (PRO)         
             3.11                A|21:CG1 (ILE)       
             3.11                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)        
            95.30                A|35:CG (GLN)        
            95.30                B|35:CG (GLN)        
            92.81                B|154:CG2 (THR)      
            92.81                A|154:CG2 (THR)      
            91.49                A|154:OG1 (THR)      
            91.49                B|154:OG1 (THR)      
            91.12                B|31:CD2 (LEU)       
            91.12                A|31:CD2 (LEU)       
            89.44                A|260:CG (MET)       
            89.44                B|260:CG (MET)       
            89.08                A|104:CD1 (LEU)      
            89.08                B|104:CD1 (LEU)      
            88.56                A|28:CD1 (LEU)       
            88.56                B|28:CD1 (LEU)       
            88.05                B|177:OE1 (GLN)      
            88.05                A|177:OE1 (GLN)      
            87.11                B|22:CG (LYS)        
            87.11                A|22:CG (LYS)        
            86.45                A|260:CE (MET)       
            86.45                B|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.01                B|104:CD2 (LEU)      
            85.01                A|104:CD2 (LEU)      
            84.47                B|230:CE (LYS)       
            84.47                A|230:CE (LYS)       
            84.44                B|26:OE2 (GLU)       
            84.44                A|26:OE2 (GLU)       
            82.74                B|28:CD2 (LEU)       
            82.74                A|28:CD2 (LEU)       
            81.55                B|116:NE2 (GLN)      
            81.55                A|116:NE2 (GLN)      
            80.94                A|230:CD (LYS)       
            80.94                B|230:CD (LYS)       
            80.69                B|31:CD1 (LEU)       
            80.69                A|31:CD1 (LEU)       
            80.27                A|26:OE1 (GLU)       
            80.27                B|26:OE1 (GLU)       
            79.17                A|35:OE1 (GLN)       
            79.17                B|35:OE1 (GLN)       
            77.67                A|116:OE1 (GLN)      
            77.67                B|116:OE1 (GLN)      
            77.49                B|9:CG (ARG)         
            77.49                A|9:CG (ARG)         
            76.87                A|9:CD (ARG)         
            76.87                B|9:CD (ARG)         
            74.90                A|120:OD2 (ASP)      
            74.90                B|120:OD2 (ASP)      
            73.55                A|234:CG (LYS)       
            73.55                B|234:CG (LYS)       
            73.48                A|230:NZ (LYS)       
            73.48                B|230:NZ (LYS)       
            73.15                B|35:NE2 (GLN)       
            73.15                A|35:NE2 (GLN)       
            72.94                B|120:OD1 (ASP)      
            72.94                A|120:OD1 (ASP)      
            67.81                B|23:CE1 (TYR)       
            67.81                A|23:CE1 (TYR)       
            66.33                B|234:CE (LYS)       
            66.33                A|234:CE (LYS)       
            65.96                B|234:CD (LYS)       
            65.96                A|234:CD (LYS)       
            62.24                B|230:CG (LYS)       
            62.24                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.387
         7.8     A|10:C(PRO)         
         7.8     A|86:CA(ASP)        
         6.9     B|155:C(TRP)        
         6.4     B|215:CB(LEU)       
         6.4     B|10:C(PRO)         
         6.3     A|186:O(HIS)        
         6.3     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         6.0     A|186:CA(HIS)       
         5.9     A|86:O(ASP)         
         5.9     B|187:CA(PRO)       
         5.8     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.7     A|187:CD(PRO)       
         5.6     A|85:C(ASN)         
         5.5     A|87:C(PRO)         
         5.5     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.1     B|186:CA(HIS)       
         5.1     A|11:CA(PRO)        
         5.0     A|187:N(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|90:CD(PRO)        
         4.9     B|222:O(PHE)        
         4.9     A|186:C(HIS)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.7     A|187:C(PRO)        
         4.7     A|89:O(GLU)         
         4.6     B|86:N(ASP)         
         4.6     A|84:C(VAL)         
         4.6     A|93:C(LEU)         
         4.6     A|86:C(ASP)         
         4.6     A|215:CD2(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     B|216:CA(PRO)       
         4.3     A|89:CB(GLU)        
         4.3     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     B|104:CA(LEU)       
         4.3     A|205:OE1(GLN)      
         4.3     A|152:O(PRO)        
         4.2     B|11:CA(PRO)        
         4.2     A|11:N(PRO)         
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CA(GLU)        
         4.2     B|89:CA(GLU)        
         4.2     B|11:C(PRO)         
         4.2     B|152:O(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     B|87:CA(PRO)        
         4.1     A|111:CA(LEU)       
         4.0     A|217:O(GLU)        
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     A|58:CA(LEU)        
         4.0     A|81:CA(PHE)        
         4.0     B|84:C(VAL)         
         4.0     B|85:CA(ASN)        
         4.0     A|218:CB(GLU)       
         4.0     A|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         3.9     B|155:CA(TRP)       
         3.9     A|289:CA(LEU)       
         3.9     A|90:C(PRO)         
         3.9     A|9:O(ARG)          
         3.9     A|131:CA(ASN)       
         3.9     B|90:C(PRO)         
         3.9     B|122:CB(LYS)       
         3.9     A|89:C(GLU)         
         3.8     B|289:CA(LEU)       
         3.8     B|186:CB(HIS)       
         3.8     A|154:CA(THR)       
         3.8     B|222:C(PHE)        
         3.8     A|131:C(ASN)        
         3.7     A|114:CA(LEU)       
         3.7     B|90:CD(PRO)        
         3.7     A|90:N(PRO)         
         3.7     B|292:CA(ARG)       
         3.7     A|292:CA(ARG)       
         3.7     B|218:N(GLU)        
         3.7     A|99:CA(THR)        
         3.7     B|186:C(HIS)        
         3.7     B|178:CB(GLU)       
         3.7     B|122:CA(LYS)       
         3.7     A|185:O(THR)        
         3.6     A|90:CA(PRO)        
         3.6     B|292:C(ARG)        
         3.6     B|89:CB(GLU)        
         3.6     A|292:C(ARG)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
