 
 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       0.522      2575.20       0.546
     ANGL bond angles (degs)        6406       2.000        1.22       0.765      7490.94       1.169
     TORS split-harmonic tors       1049       0.000       23.05       1.473         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.05                  3123.71       2.978
     TRIG.onal planes (angs)         110       2.000      0.0078       0.390        33.43       0.304
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2005.60       3.011
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6766.61       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5099       4.000                             30673.53
     CHIRAL (gelly semiharmon)       584       5.000                                 8.29
     SIM similarity restraint for NCS and/or TARGET                               9359.79
     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     5.4 sigs   135.11 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.224  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.626       1.506      -0.120       0.039      -3.077    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.114     121.700     -13.414       2.500      -5.366    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.400     111.000      11.600       2.700       4.296    A|86:N=CA=C (ASP)
     132.020     121.700     -10.320       2.500      -4.128    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.148     111.000      10.852       2.700       4.019    B|222:N=CA=C (PHE)
     100.676     111.000      10.324       2.700       3.824    B|218:N=CA=C (GLU)
     121.863     110.500     -11.363       3.000      -3.788    B|104:CD1=CG=CD2 (LEU)
     121.118     111.000     -10.118       2.700      -3.747    B|86:N=CA=C (ASP)
     130.974     121.700      -9.274       2.500      -3.709    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.840     121.700      -9.140       2.500      -3.656    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.776     121.700      -9.076       2.500      -3.630    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.634     121.700      -8.934       2.500      -3.574    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.440     115.300      -8.140       2.300      -3.539    B|215:CA=CB=CG (LEU)
     101.779     111.000       9.221       2.700       3.415    B|155:N=CA=C (TRP)
     130.200     121.700      -8.500       2.500      -3.400    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     135.125     127.000      -8.125       2.400      -3.385    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.118     111.000      -9.118       2.700      -3.377    A|239:N=CA=C (ASN)
     120.836     112.100      -8.736       2.600      -3.360    A|87:N=CA=C (PRO)
     120.059     111.000      -9.059       2.700      -3.355    B|239:N=CA=C (ASN)
     116.538     110.300      -6.238       1.900      -3.283    A|154:N=CA=CB (THR)
     129.904     121.700      -8.204       2.500      -3.282    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.114     113.600      -5.514       1.700      -3.243    A|186:CA=CB=CG (HIS)
     119.704     111.000      -8.704       2.700      -3.224    A|147:N=CA=C (LYS)
     119.612     111.000      -8.612       2.700      -3.190    B|292:N=CA=C (ARG)
     102.438     111.000       8.562       2.700       3.171    A|93:N=CA=C (LEU)
     119.547     111.000      -8.547       2.700      -3.165    B|122:N=CA=C (LYS)
     120.084     111.600      -8.484       2.700      -3.142    B|185:CB=CA=C (THR)
     118.256     111.700      -6.556       2.100      -3.122    A|87:CB=CA=C (PRO)
     119.412     111.000      -8.412       2.700      -3.116    A|292:N=CA=C (ARG)
     116.170     110.600      -5.570       1.800      -3.094    B|156:N=CA=CB (ASP)
     120.087     113.400      -6.687       2.200      -3.040    B|178:CA=CB=CG (GLU)
     102.867     111.000       8.133       2.700       3.012    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.526      90.000      86.474      20.000       4.324    B|81:CA=CB=CG=CD1 (PHE)
       8.891      90.000      81.109      20.000       4.055    B|53:CA=CB=CG=CD1 (TRP)
       9.452      90.000      80.548      20.000       4.027    A|81:CA=CB=CG=CD1 (PHE)
       9.669      90.000      80.331      20.000       4.017    A|53:CA=CB=CG=CD1 (TRP)
    -119.876     -60.000      59.876      15.000       3.992    B|60:N=CA=CB=CG (MET)
    -120.126    -180.000     -59.874      15.000      -3.992    A|122:N=CA=CB=CG (LYS)
     119.825      60.000     -59.825      15.000      -3.988    B|223:CB=CG=SD=CE (MET)
     119.758      60.000     -59.758      15.000      -3.984    B|201:CG=CD=CE=NZ (LYS)
    -119.422     -60.000      59.422      15.000       3.961    A|60:N=CA=CB=CG (MET)
     120.998     180.000      59.002      15.000       3.933    A|201:CG=CD=CE=NZ (LYS)
      12.483      90.000      77.517      20.000       3.876    A|139:CA=CB=CG=CD1 (TYR)
      13.089      90.000      76.911      20.000       3.846    B|139:CA=CB=CG=CD1 (TYR)
    -122.357    -180.000     -57.643      15.000      -3.843    B|31:N=CA=CB=CG (LEU)
    -116.721     -60.000      56.721      15.000       3.781    B|58:CA=CB=CG=CD2 (LEU)
     123.526     180.000      56.474      15.000       3.765    A|289:CA=CB=CG=CD2 (LEU)
     123.561     180.000      56.439      15.000       3.763    B|289:CA=CB=CG=CD2 (LEU)
    -116.313     -60.000      56.313      15.000       3.754    B|208:N=CA=CB=CG (LEU)
    -123.810    -180.000     -56.190      15.000      -3.746    B|242:N=CA=CB=CG2 (THR)
    -124.002    -180.000     -55.998      15.000      -3.733    B|94:N=CA=CB=CG (GLU)
    -124.306    -180.000     -55.694      15.000      -3.713    A|31:N=CA=CB=CG (LEU)
       5.227      60.000      54.773      15.000       3.652    B|215:N=CA=CB=CG (LEU)
     125.289     180.000      54.711      15.000       3.647    B|220:CA=CB=CG=SD (MET)
    -125.464    -180.000     -54.536      15.000      -3.636    B|287:N=CA=CB=SG (CYS)
    -125.567    -180.000     -54.433      15.000      -3.629    B|20:N=CA=CB=CG (LEU)
    -126.153    -180.000     -53.847      15.000      -3.590    A|287:N=CA=CB=SG (CYS)
    -126.329    -180.000     -53.671      15.000      -3.578    A|275:CA=CB=CG=CD (ARG)
     126.383     180.000      53.617      15.000       3.574    A|58:CA=CB=CG=CD2 (LEU)
    -126.395    -180.000     -53.605      15.000      -3.574    B|275:CA=CB=CG=CD (ARG)
     113.254      60.000     -53.254      15.000      -3.550    A|22:CB=CG=CD=CE (LYS)
    -127.283    -180.000     -52.717      15.000      -3.514    A|93:CA=CB=CG=CD2 (LEU)
    -112.650     -60.000      52.650      15.000       3.510    A|206:CB=CG=CD=CE (LYS)
     127.927     180.000      52.073      15.000       3.472    A|111:CA=CB=CG=CD2 (LEU)
     128.026     180.000      51.974      15.000       3.465    B|111:CA=CB=CG=CD2 (LEU)
    -111.961     -60.000      51.961      15.000       3.464    B|206:CB=CG=CD=CE (LYS)
    -111.343     -60.000      51.343      15.000       3.423    A|220:N=CA=CB=CG (MET)
     128.926     180.000      51.074      15.000       3.405    A|16:CG=CD=CE=NZ (LYS)
    -111.073     -60.000      51.073      15.000       3.405    A|58:N=CA=CB=CG (LEU)
     111.045      60.000     -51.045      15.000      -3.403    A|94:CA=CB=CG=CD (GLU)
     129.473     180.000      50.527      15.000       3.368    B|104:CA=CB=CG=CD2 (LEU)
    -109.497     -60.000      49.497      15.000       3.300    B|58:N=CA=CB=CG (LEU)
    -131.488    -180.000     -48.512      15.000      -3.234    A|12:N=CA=CB=CG (LEU)
    -131.931    -180.000     -48.069      15.000      -3.205    B|260:N=CA=CB=CG (MET)
     -12.295     -60.000     -47.705      15.000      -3.180    B|72:N=CA=CB=CG (ARG)
    -132.348    -180.000     -47.652      15.000      -3.177    A|186:N=CA=CB=CG (HIS)
     107.617      60.000     -47.617      15.000      -3.174    A|122:CA=CB=CG=CD (LYS)
    -107.509     -60.000      47.509      15.000       3.167    A|122:CB=CG=CD=CE (LYS)
    -132.594    -180.000     -47.406      15.000      -3.160    B|9:N=CA=CB=CG (ARG)
    -106.840     -60.000      46.840      15.000       3.123    A|209:N=CA=CB=CG (GLU)
    -106.193     -60.000      46.193      15.000       3.080    B|209:N=CA=CB=CG (GLU)
    -133.969    -180.000     -46.031      15.000      -3.069    A|292:N=CA=CB=CG (ARG)
      14.159      60.000      45.841      15.000       3.056    A|247:N=CA=CB=CG (LEU)
    -134.189    -180.000     -45.811      15.000      -3.054    A|289:N=CA=CB=CG (LEU)
    -134.251    -180.000     -45.749      15.000      -3.050    B|292:N=CA=CB=CG (ARG)
    -134.283    -180.000     -45.717      15.000      -3.048    A|182:CA=CB=CG=CD2 (LEU)
    -134.294    -180.000     -45.706      15.000      -3.047    B|289:N=CA=CB=CG (LEU)
    -134.390    -180.000     -45.610      15.000      -3.041    A|106:CA=CB=CG=CD (LYS)
    -134.533    -180.000     -45.467      15.000      -3.031    A|7:N=CA=CB=CG2 (THR)
    -134.732    -180.000     -45.268      15.000      -3.018    B|182: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       3.293    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.108    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
       3.116       3.870       0.754       0.200       3.772    B|215:CB(LEU)=B|216:CA(PRO)
       2.727       3.460       0.733       0.200       3.667    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.880       3.590       0.710       0.200       3.552    A|111:CA=CD1 (LEU)
       2.752       3.460       0.708       0.200       3.540    B|24:O(PHE)=B|28:CD2(LEU)
       2.886       3.590       0.704       0.200       3.519    B|111:CA=CD1 (LEU)
       2.909       3.590       0.681       0.200       3.404    B|31:CA=CD2 (LEU)
       2.917       3.590       0.673       0.200       3.366    A|58:CA=CD1 (LEU)
       2.770       3.440       0.670       0.200       3.351    A|93:O(LEU)=A|94:CB(GLU)
       2.772       3.440       0.668       0.200       3.338    A|217:O(GLU)=A|218:CB(GLU)
       2.932       3.590       0.658       0.200       3.290    A|289:CA=CD1 (LEU)
       2.614       3.270       0.656       0.200       3.281    A|86:O(ASP)=A|87:C(PRO)
       2.937       3.590       0.653       0.200       3.267    B|289:CA=CD1 (LEU)
       2.561       3.190       0.629       0.200       3.147    A|186:O(HIS)=A|187:CD(PRO)
       2.846       3.470       0.624       0.200       3.118    B|218:O(GLU)=B|219:CB(THR)
       2.975       3.590       0.615       0.200       3.074    B|104:CA=CD1 (LEU)
       2.955       3.570       0.615       0.200       3.073    A|86:CA(ASP)=A|87:CD(PRO)
       2.829       3.440       0.611       0.200       3.057    B|222:O(PHE)=B|223:CB(MET)
       2.931       3.540       0.609       0.200       3.045    B|122:CB=CE (LYS)
 

  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)
             5.23                A|7:O (THR)          
             4.89                A|21:O (ILE)         
             4.82                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             4.68                A|7:C (THR)          
             3.59                A|21:CG2 (ILE)       
             3.46                A|21:CA (ILE)        
             3.23                A|21:CG1 (ILE)       
             3.14                A|21:C (ILE)         
             3.06                A|80:O (PRO)         
             3.05                B|80:O (PRO)         
 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)        
            95.54                B|35:CG (GLN)        
            95.54                A|35:CG (GLN)        
            93.46                A|154:CG2 (THR)      
            93.46                B|154:CG2 (THR)      
            91.27                A|31:CD2 (LEU)       
            91.27                B|31:CD2 (LEU)       
            89.68                B|154:OG1 (THR)      
            89.68                A|154:OG1 (THR)      
            89.53                A|260:CG (MET)       
            89.53                B|260:CG (MET)       
            89.03                A|104:CD1 (LEU)      
            89.03                B|104:CD1 (LEU)      
            88.01                B|177:OE1 (GLN)      
            88.01                A|177:OE1 (GLN)      
            87.08                A|28:CD1 (LEU)       
            87.08                B|28:CD1 (LEU)       
            87.01                B|22:CG (LYS)        
            87.01                A|22:CG (LYS)        
            86.18                A|260:CE (MET)       
            86.18                B|260:CE (MET)       
            86.13                B|177:NE2 (GLN)      
            86.13                A|177:NE2 (GLN)      
            84.54                A|104:CD2 (LEU)      
            84.54                B|104:CD2 (LEU)      
            84.33                A|230:CE (LYS)       
            84.33                B|230:CE (LYS)       
            84.22                B|26:OE2 (GLU)       
            84.22                A|26:OE2 (GLU)       
            83.17                B|28:CD2 (LEU)       
            83.17                A|28:CD2 (LEU)       
            81.99                A|116:NE2 (GLN)      
            81.99                B|116:NE2 (GLN)      
            81.77                A|230:CD (LYS)       
            81.77                B|230:CD (LYS)       
            81.06                B|31:CD1 (LEU)       
            81.06                A|31:CD1 (LEU)       
            80.22                A|26:OE1 (GLU)       
            80.22                B|26:OE1 (GLU)       
            78.48                B|35:OE1 (GLN)       
            78.48                A|35:OE1 (GLN)       
            77.64                A|9:CG (ARG)         
            77.64                B|9:CG (ARG)         
            77.57                B|116:OE1 (GLN)      
            77.57                A|116:OE1 (GLN)      
            76.92                A|234:CG (LYS)       
            76.92                B|234:CG (LYS)       
            76.88                B|9:CD (ARG)         
            76.88                A|9:CD (ARG)         
            75.68                A|120:OD2 (ASP)      
            75.68                B|120:OD2 (ASP)      
            73.50                A|35:NE2 (GLN)       
            73.50                B|35:NE2 (GLN)       
            73.47                A|230:NZ (LYS)       
            73.47                B|230:NZ (LYS)       
            72.64                B|120:OD1 (ASP)      
            72.64                A|120:OD1 (ASP)      
            68.18                A|234:CD (LYS)       
            68.18                B|234:CD (LYS)       
            68.03                B|23:CE1 (TYR)       
            68.03                A|23:CE1 (TYR)       
            67.99                A|234:CE (LYS)       
            67.99                B|234:CE (LYS)       
            65.31                A|230:CG (LYS)       
            65.31                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.364
         7.8     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.3     A|186:O(HIS)        
         7.0     B|155:C(TRP)        
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.2     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         6.0     A|86:O(ASP)         
         5.9     A|86:N(ASP)         
         5.9     A|10:CA(PRO)        
         5.9     A|87:C(PRO)         
         5.8     A|187:CD(PRO)       
         5.7     A|186:C(HIS)        
         5.6     B|215:CA(LEU)       
         5.5     A|85:C(ASN)         
         5.4     B|187:CA(PRO)       
         5.4     B|10:CA(PRO)        
         5.3     A|187:N(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     B|222:O(PHE)        
         5.1     B|186:CA(HIS)       
         5.0     A|11:CA(PRO)        
         5.0     B|86:CA(ASP)        
         5.0     B|156:N(ASP)        
         5.0     A|11:C(PRO)         
         5.0     A|90:CD(PRO)        
         4.9     A|187:C(PRO)        
         4.8     B|156:CA(ASP)       
         4.8     A|89:O(GLU)         
         4.7     A|87:CA(PRO)        
         4.7     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.6     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     B|104:CD1(LEU)      
         4.4     B|11:CA(PRO)        
         4.4     B|104:CA(LEU)       
         4.3     B|11:C(PRO)         
         4.3     A|86:C(ASP)         
         4.3     A|89:CB(GLU)        
         4.3     A|215:CD2(LEU)      
         4.3     B|12:CA(LEU)        
         4.3     A|217:O(GLU)        
         4.3     A|152:O(PRO)        
         4.3     B|89:CA(GLU)        
         4.3     B|216:CA(PRO)       
         4.2     A|9:CA(ARG)         
         4.2     A|89:CA(GLU)        
         4.2     B|152:O(PRO)        
         4.2     A|11:N(PRO)         
         4.2     B|20:CA(LEU)        
         4.1     B|122:N(LYS)        
         4.1     B|111:CA(LEU)       
         4.1     B|85:CA(ASN)        
         4.1     A|84:CA(VAL)        
         4.1     A|58:CA(LEU)        
         4.1     B|114:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     B|24:O(PHE)         
         4.1     B|28:CD2(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     B|87:CA(PRO)        
         4.1     A|81:CA(PHE)        
         4.0     A|218:CB(GLU)       
         4.0     B|46:O(TYR)         
         4.0     B|101:CA(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         4.0     B|222:C(PHE)        
         4.0     B|84:C(VAL)         
         4.0     A|46:O(TYR)         
         3.9     A|9:O(ARG)          
         3.9     B|122:CB(LYS)       
         3.9     B|90:C(PRO)         
         3.9     B|186:C(HIS)        
         3.9     A|289:CA(LEU)       
         3.9     A|185:O(THR)        
         3.9     A|185:C(THR)        
         3.9     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     B|9:O(ARG)          
         3.8     B|218:N(GLU)        
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|58:CD1(LEU)       
         3.8     A|99:CA(THR)        
         3.8     B|90:CD(PRO)        
         3.8     A|154:CA(THR)       
         3.7     A|89:C(GLU)         
         3.7     B|86:C(ASP)         
         3.7     B|90:CA(PRO)        
         3.7     B|187:N(PRO)        
         3.7     B|178:CB(GLU)       
         3.7     A|154:CB(THR)       
         3.7     B|219:CB(THR)       
         3.7     B|215:C(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
