 
 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      2553.90       0.541
     ANGL bond angles (degs)        6406       2.000        1.22       0.765      7496.69       1.170
     TORS split-harmonic tors       1049       0.000       23.03       1.472         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.03                  3120.51       2.975
     TRIG.onal planes (angs)         110       2.000      0.0078       0.388        33.14       0.301
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2005.32       3.011
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6765.49       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5092       4.000                             30657.37
     CHIRAL (gelly semiharmon)       584       5.000                                 8.33
     SIM similarity restraint for NCS and/or TARGET                               9348.54
     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   135.06 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
       1.625       1.506      -0.119       0.039      -3.047    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.061     121.700     -13.361       2.500      -5.344    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.429     111.000      11.571       2.700       4.286    A|86:N=CA=C (ASP)
     132.009     121.700     -10.309       2.500      -4.123    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.298     111.000      10.702       2.700       3.964    B|222:N=CA=C (PHE)
     100.665     111.000      10.335       2.700       3.828    B|218:N=CA=C (GLU)
     121.946     110.500     -11.446       3.000      -3.815    B|104:CD1=CG=CD2 (LEU)
     121.027     111.000     -10.027       2.700      -3.714    B|86:N=CA=C (ASP)
     130.981     121.700      -9.281       2.500      -3.712    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.740     121.700      -9.040       2.500      -3.616    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.724     121.700      -9.024       2.500      -3.610    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.613     121.700      -8.913       2.500      -3.565    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.326     115.300      -8.026       2.300      -3.489    B|215:CA=CB=CG (LEU)
     101.757     111.000       9.243       2.700       3.423    B|155:N=CA=C (TRP)
     130.198     121.700      -8.498       2.500      -3.399    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     135.143     127.000      -8.143       2.400      -3.393    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.114     111.000      -9.114       2.700      -3.376    B|239:N=CA=C (ASN)
     120.098     111.000      -9.098       2.700      -3.369    A|239:N=CA=C (ASN)
     120.791     112.100      -8.691       2.600      -3.343    A|87:N=CA=C (PRO)
     116.567     110.300      -6.267       1.900      -3.299    A|154:N=CA=CB (THR)
     129.920     121.700      -8.220       2.500      -3.288    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.158     113.600      -5.558       1.700      -3.270    A|186:CA=CB=CG (HIS)
     119.641     111.000      -8.641       2.700      -3.200    B|292:N=CA=C (ARG)
     119.617     111.000      -8.617       2.700      -3.191    A|147:N=CA=C (LYS)
     118.378     111.700      -6.678       2.100      -3.180    A|87:CB=CA=C (PRO)
     119.549     111.000      -8.549       2.700      -3.166    B|122:N=CA=C (LYS)
     102.535     111.000       8.465       2.700       3.135    A|93:N=CA=C (LEU)
     116.228     110.600      -5.628       1.800      -3.127    B|156:N=CA=CB (ASP)
     119.401     111.000      -8.401       2.700      -3.111    A|292:N=CA=C (ARG)
     120.104     113.400      -6.704       2.200      -3.047    B|178:CA=CB=CG (GLU)
     119.752     111.600      -8.152       2.700      -3.019    B|185:CB=CA=C (THR)
     102.871     111.000       8.129       2.700       3.011    B|46:N=CA=C (TYR)
     102.887     111.000       8.113       2.700       3.005    B|223:N=CA=C (MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.618      90.000      86.382      20.000       4.319    B|81:CA=CB=CG=CD1 (PHE)
       8.832      90.000      81.168      20.000       4.058    B|53:CA=CB=CG=CD1 (TRP)
       9.549      90.000      80.451      20.000       4.023    A|81:CA=CB=CG=CD1 (PHE)
       9.679      90.000      80.321      20.000       4.016    A|53:CA=CB=CG=CD1 (TRP)
    -119.916     -60.000      59.916      15.000       3.994    B|60:N=CA=CB=CG (MET)
    -119.760     -60.000      59.760      15.000       3.984    A|122:N=CA=CB=CG (LYS)
     120.441     180.000      59.559      15.000       3.971    B|201:CG=CD=CE=NZ (LYS)
    -119.405     -60.000      59.405      15.000       3.960    A|60:N=CA=CB=CG (MET)
     119.010      60.000     -59.010      15.000      -3.934    B|223:CB=CG=SD=CE (MET)
      12.427      90.000      77.573      20.000       3.879    A|139:CA=CB=CG=CD1 (TYR)
     121.896     180.000      58.104      15.000       3.874    A|201:CG=CD=CE=NZ (LYS)
    -122.124    -180.000     -57.876      15.000      -3.858    B|31:N=CA=CB=CG (LEU)
      13.051      90.000      76.949      20.000       3.847    B|139:CA=CB=CG=CD1 (TYR)
    -123.479    -180.000     -56.521      15.000      -3.768    B|94:N=CA=CB=CG (GLU)
     123.703     180.000      56.297      15.000       3.753    A|289:CA=CB=CG=CD2 (LEU)
    -116.204     -60.000      56.204      15.000       3.747    B|208:N=CA=CB=CG (LEU)
    -123.825    -180.000     -56.175      15.000      -3.745    B|242:N=CA=CB=CG2 (THR)
     123.832     180.000      56.168      15.000       3.745    B|289:CA=CB=CG=CD2 (LEU)
    -124.267    -180.000     -55.733      15.000      -3.716    A|31:N=CA=CB=CG (LEU)
    -115.644     -60.000      55.644      15.000       3.710    B|58:CA=CB=CG=CD2 (LEU)
       5.066      60.000      54.934      15.000       3.662    B|215:N=CA=CB=CG (LEU)
     125.461     180.000      54.539      15.000       3.636    B|220:CA=CB=CG=SD (MET)
     125.464     180.000      54.536      15.000       3.636    A|58:CA=CB=CG=CD2 (LEU)
    -125.476    -180.000     -54.524      15.000      -3.635    B|287:N=CA=CB=SG (CYS)
    -125.738    -180.000     -54.262      15.000      -3.617    B|20:N=CA=CB=CG (LEU)
     113.874      60.000     -53.874      15.000      -3.592    A|22:CB=CG=CD=CE (LYS)
    -126.210    -180.000     -53.790      15.000      -3.586    A|287:N=CA=CB=SG (CYS)
    -126.248    -180.000     -53.752      15.000      -3.583    A|275:CA=CB=CG=CD (ARG)
    -126.331    -180.000     -53.669      15.000      -3.578    B|275:CA=CB=CG=CD (ARG)
    -112.980     -60.000      52.980      15.000       3.532    A|206:CB=CG=CD=CE (LYS)
    -127.785    -180.000     -52.215      15.000      -3.481    A|93:CA=CB=CG=CD2 (LEU)
    -112.147     -60.000      52.147      15.000       3.476    B|206:CB=CG=CD=CE (LYS)
     127.889     180.000      52.111      15.000       3.474    A|111:CA=CB=CG=CD2 (LEU)
     127.961     180.000      52.039      15.000       3.469    B|111:CA=CB=CG=CD2 (LEU)
    -111.071     -60.000      51.071      15.000       3.405    A|58:N=CA=CB=CG (LEU)
     128.966     180.000      51.034      15.000       3.402    A|16:CG=CD=CE=NZ (LYS)
    -110.656     -60.000      50.656      15.000       3.377    A|220:N=CA=CB=CG (MET)
     129.550     180.000      50.450      15.000       3.363    B|104:CA=CB=CG=CD2 (LEU)
     110.276      60.000     -50.276      15.000      -3.352    A|94:CA=CB=CG=CD (GLU)
    -108.967     -60.000      48.967      15.000       3.264    B|58:N=CA=CB=CG (LEU)
    -131.335    -180.000     -48.665      15.000      -3.244    A|12:N=CA=CB=CG (LEU)
    -131.957    -180.000     -48.043      15.000      -3.203    B|260:N=CA=CB=CG (MET)
    -107.810     -60.000      47.810      15.000       3.187    A|122:CB=CG=CD=CE (LYS)
     -12.265     -60.000     -47.735      15.000      -3.182    B|72:N=CA=CB=CG (ARG)
    -132.442    -180.000     -47.558      15.000      -3.171    A|186:N=CA=CB=CG (HIS)
     107.174      60.000     -47.174      15.000      -3.145    A|122:CA=CB=CG=CD (LYS)
    -106.841     -60.000      46.841      15.000       3.123    A|209:N=CA=CB=CG (GLU)
    -133.485    -180.000     -46.515      15.000      -3.101    B|9:N=CA=CB=CG (ARG)
    -106.171     -60.000      46.171      15.000       3.078    B|209:N=CA=CB=CG (GLU)
    -133.831    -180.000     -46.169      15.000      -3.078    A|292:N=CA=CB=CG (ARG)
    -134.123    -180.000     -45.877      15.000      -3.058    B|292:N=CA=CB=CG (ARG)
    -134.187    -180.000     -45.813      15.000      -3.054    A|7:N=CA=CB=CG2 (THR)
    -134.327    -180.000     -45.673      15.000      -3.045    A|289:N=CA=CB=CG (LEU)
    -134.343    -180.000     -45.657      15.000      -3.044    A|182:CA=CB=CG=CD2 (LEU)
    -134.491    -180.000     -45.509      15.000      -3.034    B|289:N=CA=CB=CG (LEU)
    -134.528    -180.000     -45.472      15.000      -3.031    A|106:CA=CB=CG=CD (LYS)
    -134.617    -180.000     -45.383      15.000      -3.026    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       3.301    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.082    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
       3.114       3.870       0.756       0.200       3.781    B|215:CB(LEU)=B|216:CA(PRO)
       2.719       3.460       0.741       0.200       3.705    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.878       3.590       0.712       0.200       3.560    A|111:CA=CD1 (LEU)
       2.887       3.590       0.703       0.200       3.515    B|111:CA=CD1 (LEU)
       2.766       3.460       0.694       0.200       3.469    B|24:O(PHE)=B|28:CD2(LEU)
       2.911       3.590       0.679       0.200       3.393    B|31:CA=CD2 (LEU)
       2.769       3.440       0.671       0.200       3.353    A|93:O(LEU)=A|94:CB(GLU)
       2.772       3.440       0.668       0.200       3.342    A|217:O(GLU)=A|218:CB(GLU)
       2.922       3.590       0.668       0.200       3.341    A|58:CA=CD1 (LEU)
       2.932       3.590       0.658       0.200       3.292    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       3.265    B|289:CA=CD1 (LEU)
       2.563       3.190       0.627       0.200       3.135    A|186:O(HIS)=A|187:CD(PRO)
       2.847       3.470       0.623       0.200       3.117    B|218:O(GLU)=B|219:CB(THR)
       2.977       3.590       0.613       0.200       3.063    B|104:CA=CD1 (LEU)
       2.958       3.570       0.612       0.200       3.058    A|86:CA(ASP)=A|87:CD(PRO)
       2.932       3.540       0.608       0.200       3.041    B|122:CB=CE (LYS)
       2.833       3.440       0.607       0.200       3.036    B|222:O(PHE)=B|223:CB(MET)
 

  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)
             5.18                A|7:O (THR)          
             5.02                A|21:O (ILE)         
             4.83                A|156:N (ASP)        
             4.72                B|156:N (ASP)        
             4.62                A|7:C (THR)          
             3.57                A|21:CG2 (ILE)       
             3.42                A|21:CA (ILE)        
             3.16                A|21:CG1 (ILE)       
             3.13                A|21:C (ILE)         
             3.13                A|80:O (PRO)         
             3.12                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)        
            95.53                B|35:CG (GLN)        
            95.53                A|35:CG (GLN)        
            93.38                B|154:CG2 (THR)      
            93.38                A|154:CG2 (THR)      
            91.24                A|31:CD2 (LEU)       
            91.24                B|31:CD2 (LEU)       
            89.91                A|154:OG1 (THR)      
            89.91                B|154:OG1 (THR)      
            89.53                A|260:CG (MET)       
            89.53                B|260:CG (MET)       
            89.02                A|104:CD1 (LEU)      
            89.02                B|104:CD1 (LEU)      
            88.01                A|177:OE1 (GLN)      
            88.01                B|177:OE1 (GLN)      
            87.46                A|28:CD1 (LEU)       
            87.46                B|28:CD1 (LEU)       
            87.04                A|22:CG (LYS)        
            87.04                B|22:CG (LYS)        
            86.22                A|260:CE (MET)       
            86.22                B|260:CE (MET)       
            86.12                A|177:NE2 (GLN)      
            86.12                B|177:NE2 (GLN)      
            84.65                A|104:CD2 (LEU)      
            84.65                B|104:CD2 (LEU)      
            84.34                B|230:CE (LYS)       
            84.34                A|230:CE (LYS)       
            84.25                B|26:OE2 (GLU)       
            84.25                A|26:OE2 (GLU)       
            83.12                B|28:CD2 (LEU)       
            83.12                A|28:CD2 (LEU)       
            81.91                A|116:NE2 (GLN)      
            81.91                B|116:NE2 (GLN)      
            81.60                B|230:CD (LYS)       
            81.60                A|230:CD (LYS)       
            80.99                B|31:CD1 (LEU)       
            80.99                A|31:CD1 (LEU)       
            80.22                A|26:OE1 (GLU)       
            80.22                B|26:OE1 (GLU)       
            78.63                B|35:OE1 (GLN)       
            78.63                A|35:OE1 (GLN)       
            77.74                A|9:CG (ARG)         
            77.74                B|9:CG (ARG)         
            77.58                B|116:OE1 (GLN)      
            77.58                A|116:OE1 (GLN)      
            76.98                A|9:CD (ARG)         
            76.98                B|9:CD (ARG)         
            76.57                A|234:CG (LYS)       
            76.57                B|234:CG (LYS)       
            75.48                A|120:OD2 (ASP)      
            75.48                B|120:OD2 (ASP)      
            73.44                A|35:NE2 (GLN)       
            73.44                B|35:NE2 (GLN)       
            73.41                B|230:NZ (LYS)       
            73.41                A|230:NZ (LYS)       
            72.66                A|120:OD1 (ASP)      
            72.66                B|120:OD1 (ASP)      
            68.11                A|234:CD (LYS)       
            68.11                B|234:CD (LYS)       
            67.98                B|23:CE1 (TYR)       
            67.98                A|23:CE1 (TYR)       
            67.54                B|234:CE (LYS)       
            67.54                A|234:CE (LYS)       
            64.77                A|230:CG (LYS)       
            64.77                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.384
         7.8     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.2     A|186:O(HIS)        
         7.0     B|155:C(TRP)        
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.1     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.9     A|86:N(ASP)         
         5.9     A|10:CA(PRO)        
         5.8     A|187:CD(PRO)       
         5.8     B|187:CA(PRO)       
         5.7     A|87:C(PRO)         
         5.6     B|215:CA(LEU)       
         5.5     A|186:C(HIS)        
         5.5     A|85:C(ASN)         
         5.3     B|10:CA(PRO)        
         5.3     A|187:N(PRO)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     B|222:O(PHE)        
         5.1     B|186:CA(HIS)       
         5.1     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     A|90:CD(PRO)        
         4.8     A|187:C(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     A|89:O(GLU)         
         4.7     A|87:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.4     B|104:CD1(LEU)      
         4.4     B|216:CA(PRO)       
         4.4     B|86:N(ASP)         
         4.4     B|104:CA(LEU)       
         4.3     A|86:C(ASP)         
         4.3     B|11:CA(PRO)        
         4.3     A|215:CD2(LEU)      
         4.3     B|11:C(PRO)         
         4.3     A|152:O(PRO)        
         4.3     A|217:O(GLU)        
         4.3     A|89:CB(GLU)        
         4.3     B|12:CA(LEU)        
         4.3     B|89:CA(GLU)        
         4.2     B|152:O(PRO)        
         4.2     B|85:CA(ASN)        
         4.2     A|9:CA(ARG)         
         4.2     B|20:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.1     A|89:CA(GLU)        
         4.1     B|122:N(LYS)        
         4.1     B|87:CA(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     A|58:CA(LEU)        
         4.1     B|114:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.0     A|81:CA(PHE)        
         4.0     A|218:CB(GLU)       
         4.0     B|101:CA(PRO)       
         4.0     B|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         4.0     B|90:C(PRO)         
         4.0     A|9:O(ARG)          
         4.0     B|24:O(PHE)         
         3.9     A|46:O(TYR)         
         3.9     B|28:CD2(LEU)       
         3.9     B|84:C(VAL)         
         3.9     B|222:C(PHE)        
         3.9     B|122:CB(LYS)       
         3.9     A|289:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     A|185:O(THR)        
         3.8     B|289:CA(LEU)       
         3.8     A|185:C(THR)        
         3.8     B|186:C(HIS)        
         3.8     A|114:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     B|218:N(GLU)        
         3.8     B|9:O(ARG)          
         3.8     A|99:CA(THR)        
         3.7     A|154:CA(THR)       
         3.7     A|58:CD1(LEU)       
         3.7     A|205:OE1(GLN)      
         3.7     B|187:N(PRO)        
         3.7     B|90:CD(PRO)        
         3.7     A|89:C(GLU)         
         3.7     B|178:CB(GLU)       
         3.7     B|86:C(ASP)         
         3.6     B|219:CB(THR)       
         3.6     A|154:CB(THR)       
         3.6     B|122:CA(LYS)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
