 
 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       0.524      2587.67       0.548
     ANGL bond angles (degs)        6406       2.000        1.22       0.765      7501.28       1.171
     TORS split-harmonic tors       1049       0.000       23.06       1.474         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.06                  3125.37       2.979
     TRIG.onal planes (angs)         110       2.000      0.0078       0.391        33.65       0.306
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2008.58       3.016
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6768.28       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5100       4.000                             30683.09
     CHIRAL (gelly semiharmon)       584       5.000                                 7.89
     SIM similarity restraint for NCS and/or TARGET                               9369.60
     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                           2.91 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   135.13 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.225  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.627       1.506      -0.121       0.039      -3.115    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.134     121.700     -13.434       2.500      -5.373    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.396     111.000      11.604       2.700       4.298    A|86:N=CA=C (ASP)
     131.960     121.700     -10.260       2.500      -4.104    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.068     111.000      10.932       2.700       4.049    B|222:N=CA=C (PHE)
     100.656     111.000      10.344       2.700       3.831    B|218:N=CA=C (GLU)
     121.833     110.500     -11.333       3.000      -3.778    B|104:CD1=CG=CD2 (LEU)
     130.947     121.700      -9.247       2.500      -3.699    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.871     121.700      -9.171       2.500      -3.669    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.786     121.700      -9.086       2.500      -3.634    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.768     111.000      -9.768       2.700      -3.618    B|86:N=CA=C (ASP)
     130.641     121.700      -8.941       2.500      -3.576    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.331     115.300      -8.031       2.300      -3.492    B|215:CA=CB=CG (LEU)
     101.777     111.000       9.223       2.700       3.416    B|155:N=CA=C (TRP)
     120.163     111.000      -9.163       2.700      -3.394    A|239:N=CA=C (ASN)
     130.182     121.700      -8.482       2.500      -3.393    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     135.039     127.000      -8.039       2.400      -3.349    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.026     111.000      -9.026       2.700      -3.343    B|239:N=CA=C (ASN)
     120.744     112.100      -8.644       2.600      -3.325    A|87:N=CA=C (PRO)
     119.187     113.600      -5.587       1.700      -3.286    A|186:CA=CB=CG (HIS)
     116.533     110.300      -6.233       1.900      -3.281    A|154:N=CA=CB (THR)
     129.891     121.700      -8.191       2.500      -3.276    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.793     111.000      -8.793       2.700      -3.257    A|147:N=CA=C (LYS)
     120.367     111.600      -8.767       2.700      -3.247    B|185:CB=CA=C (THR)
     119.617     111.000      -8.617       2.700      -3.191    B|292:N=CA=C (ARG)
     102.390     111.000       8.610       2.700       3.189    A|93:N=CA=C (LEU)
     119.607     111.000      -8.607       2.700      -3.188    B|122:N=CA=C (LYS)
     118.336     111.700      -6.636       2.100      -3.160    A|87:CB=CA=C (PRO)
     125.907     117.100      -8.807       2.800      -3.145    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.437     111.000      -8.437       2.700      -3.125    A|292:N=CA=C (ARG)
     116.161     110.600      -5.561       1.800      -3.089    B|156:N=CA=CB (ASP)
     116.131     110.600      -5.531       1.800      -3.073    B|89:N=CA=CB (GLU)
     120.064     113.400      -6.664       2.200      -3.029    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
       3.483      90.000      86.517      20.000       4.326    B|81:CA=CB=CG=CD1 (PHE)
       8.908      90.000      81.092      20.000       4.055    B|53:CA=CB=CG=CD1 (TRP)
       9.365      90.000      80.635      20.000       4.032    A|81:CA=CB=CG=CD1 (PHE)
       9.666      90.000      80.334      20.000       4.017    A|53:CA=CB=CG=CD1 (TRP)
    -119.841     -60.000      59.841      15.000       3.989    B|60:N=CA=CB=CG (MET)
     120.275     180.000      59.725      15.000       3.982    B|223:CB=CG=SD=CE (MET)
    -120.295    -180.000     -59.705      15.000      -3.980    A|122:N=CA=CB=CG (LYS)
     120.527     180.000      59.473      15.000       3.965    A|201:CG=CD=CE=NZ (LYS)
    -119.452     -60.000      59.452      15.000       3.963    A|60:N=CA=CB=CG (MET)
     119.396      60.000     -59.396      15.000      -3.960    B|201:CG=CD=CE=NZ (LYS)
      12.512      90.000      77.488      20.000       3.874    A|139:CA=CB=CG=CD1 (TYR)
      13.123      90.000      76.877      20.000       3.844    B|139:CA=CB=CG=CD1 (TYR)
    -122.501    -180.000     -57.499      15.000      -3.833    B|31:N=CA=CB=CG (LEU)
    -117.278     -60.000      57.278      15.000       3.819    B|58:CA=CB=CG=CD2 (LEU)
     123.430     180.000      56.570      15.000       3.771    A|289:CA=CB=CG=CD2 (LEU)
     123.437     180.000      56.563      15.000       3.771    B|289:CA=CB=CG=CD2 (LEU)
    -116.395     -60.000      56.395      15.000       3.760    B|208:N=CA=CB=CG (LEU)
    -123.787    -180.000     -56.213      15.000      -3.748    B|242:N=CA=CB=CG2 (THR)
    -124.247    -180.000     -55.753      15.000      -3.717    B|94:N=CA=CB=CG (GLU)
    -124.330    -180.000     -55.670      15.000      -3.711    A|31:N=CA=CB=CG (LEU)
       5.083      60.000      54.917      15.000       3.661    B|215:N=CA=CB=CG (LEU)
     125.223     180.000      54.777      15.000       3.652    B|220:CA=CB=CG=SD (MET)
    -125.456    -180.000     -54.544      15.000      -3.636    B|287:N=CA=CB=SG (CYS)
    -125.494    -180.000     -54.506      15.000      -3.634    B|20:N=CA=CB=CG (LEU)
    -126.137    -180.000     -53.863      15.000      -3.591    A|287:N=CA=CB=SG (CYS)
    -126.368    -180.000     -53.632      15.000      -3.575    A|275:CA=CB=CG=CD (ARG)
    -126.421    -180.000     -53.579      15.000      -3.572    B|275:CA=CB=CG=CD (ARG)
     126.693     180.000      53.307      15.000       3.554    A|58:CA=CB=CG=CD2 (LEU)
    -127.047    -180.000     -52.953      15.000      -3.530    A|93:CA=CB=CG=CD2 (LEU)
     112.714      60.000     -52.714      15.000      -3.514    A|22:CB=CG=CD=CE (LYS)
    -112.431     -60.000      52.431      15.000       3.495    A|206:CB=CG=CD=CE (LYS)
     127.949     180.000      52.051      15.000       3.470    A|111:CA=CB=CG=CD2 (LEU)
     128.074     180.000      51.926      15.000       3.462    B|111:CA=CB=CG=CD2 (LEU)
    -111.834     -60.000      51.834      15.000       3.456    B|206:CB=CG=CD=CE (LYS)
    -111.715     -60.000      51.715      15.000       3.448    A|220:N=CA=CB=CG (MET)
     111.444      60.000     -51.444      15.000      -3.430    A|94:CA=CB=CG=CD (GLU)
     128.886     180.000      51.114      15.000       3.408    A|16:CG=CD=CE=NZ (LYS)
    -111.032     -60.000      51.032      15.000       3.402    A|58:N=CA=CB=CG (LEU)
     129.439     180.000      50.561      15.000       3.371    B|104:CA=CB=CG=CD2 (LEU)
    -109.718     -60.000      49.718      15.000       3.315    B|58:N=CA=CB=CG (LEU)
    -131.559    -180.000     -48.441      15.000      -3.229    A|12:N=CA=CB=CG (LEU)
    -131.922    -180.000     -48.078      15.000      -3.205    B|260:N=CA=CB=CG (MET)
    -132.104    -180.000     -47.896      15.000      -3.193    B|9:N=CA=CB=CG (ARG)
     107.865      60.000     -47.865      15.000      -3.191    A|122:CA=CB=CG=CD (LYS)
    -132.245    -180.000     -47.755      15.000      -3.184    A|186:N=CA=CB=CG (HIS)
     -12.280     -60.000     -47.720      15.000      -3.181    B|72:N=CA=CB=CG (ARG)
    -107.372     -60.000      47.372      15.000       3.158    A|122:CB=CG=CD=CE (LYS)
    -106.837     -60.000      46.837      15.000       3.122    A|209:N=CA=CB=CG (GLU)
      13.666      60.000      46.334      15.000       3.089    A|247:N=CA=CB=CG (LEU)
    -106.247     -60.000      46.247      15.000       3.083    B|209:N=CA=CB=CG (GLU)
    -134.027    -180.000     -45.973      15.000      -3.065    A|292:N=CA=CB=CG (ARG)
    -134.127    -180.000     -45.873      15.000      -3.058    A|289:N=CA=CB=CG (LEU)
    -134.196    -180.000     -45.804      15.000      -3.054    A|182:CA=CB=CG=CD2 (LEU)
    -134.202    -180.000     -45.798      15.000      -3.053    B|289:N=CA=CB=CG (LEU)
    -134.302    -180.000     -45.698      15.000      -3.047    B|292:N=CA=CB=CG (ARG)
    -134.347    -180.000     -45.653      15.000      -3.044    A|106:CA=CB=CG=CD (LYS)
    -134.793    -180.000     -45.207      15.000      -3.014    A|7:N=CA=CB=CG2 (THR)
    -134.811    -180.000     -45.189      15.000      -3.013    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
       0.063       0.020       3.151    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
       3.117       3.870       0.753       0.200       3.765    B|215:CB(LEU)=B|216:CA(PRO)
       2.725       3.460       0.735       0.200       3.675    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.740       3.460       0.720       0.200       3.599    B|24:O(PHE)=B|28:CD2(LEU)
       2.881       3.590       0.709       0.200       3.545    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.523    B|111:CA=CD1 (LEU)
       2.908       3.590       0.682       0.200       3.409    B|31:CA=CD2 (LEU)
       2.913       3.590       0.677       0.200       3.387    A|58:CA=CD1 (LEU)
       2.771       3.440       0.669       0.200       3.346    A|93:O(LEU)=A|94:CB(GLU)
       2.773       3.440       0.667       0.200       3.335    A|217:O(GLU)=A|218:CB(GLU)
       2.612       3.270       0.658       0.200       3.289    A|86:O(ASP)=A|87:C(PRO)
       2.932       3.590       0.658       0.200       3.289    A|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.267    B|289:CA=CD1 (LEU)
       2.560       3.190       0.630       0.200       3.151    A|186:O(HIS)=A|187:CD(PRO)
       2.847       3.470       0.623       0.200       3.116    B|218:O(GLU)=B|219:CB(THR)
       2.974       3.590       0.616       0.200       3.081    B|104:CA=CD1 (LEU)
       2.954       3.570       0.616       0.200       3.078    A|86:CA(ASP)=A|87:CD(PRO)
       2.826       3.440       0.614       0.200       3.068    B|222:O(PHE)=B|223:CB(MET)
       2.931       3.540       0.609       0.200       3.047    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)
             5.25                A|7:O (THR)          
             4.82                A|21:O (ILE)         
             4.82                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.68                A|7:C (THR)          
             3.60                A|21:CG2 (ILE)       
             3.52                A|21:CA (ILE)        
             3.31                A|21:CG1 (ILE)       
             3.14                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)        
            95.54                A|35:CG (GLN)        
            95.54                B|35:CG (GLN)        
            93.49                A|154:CG2 (THR)      
            93.49                B|154:CG2 (THR)      
            91.29                A|31:CD2 (LEU)       
            91.29                B|31:CD2 (LEU)       
            89.55                A|154:OG1 (THR)      
            89.55                B|154:OG1 (THR)      
            89.52                A|260:CG (MET)       
            89.52                B|260:CG (MET)       
            89.04                B|104:CD1 (LEU)      
            89.04                A|104:CD1 (LEU)      
            88.02                B|177:OE1 (GLN)      
            88.02                A|177:OE1 (GLN)      
            86.98                B|22:CG (LYS)        
            86.98                A|22:CG (LYS)        
            86.77                A|28:CD1 (LEU)       
            86.77                B|28:CD1 (LEU)       
            86.17                B|260:CE (MET)       
            86.17                A|260:CE (MET)       
            86.12                A|177:NE2 (GLN)      
            86.12                B|177:NE2 (GLN)      
            84.43                B|104:CD2 (LEU)      
            84.43                A|104:CD2 (LEU)      
            84.36                B|230:CE (LYS)       
            84.36                A|230:CE (LYS)       
            84.19                A|26:OE2 (GLU)       
            84.19                B|26:OE2 (GLU)       
            83.22                A|28:CD2 (LEU)       
            83.22                B|28:CD2 (LEU)       
            82.04                A|116:NE2 (GLN)      
            82.04                B|116:NE2 (GLN)      
            81.82                A|230:CD (LYS)       
            81.82                B|230:CD (LYS)       
            81.08                B|31:CD1 (LEU)       
            81.08                A|31:CD1 (LEU)       
            80.24                A|26:OE1 (GLU)       
            80.24                B|26:OE1 (GLU)       
            78.32                B|35:OE1 (GLN)       
            78.32                A|35:OE1 (GLN)       
            77.57                A|116:OE1 (GLN)      
            77.57                B|116:OE1 (GLN)      
            77.54                A|9:CG (ARG)         
            77.54                B|9:CG (ARG)         
            77.06                A|234:CG (LYS)       
            77.06                B|234:CG (LYS)       
            76.76                A|9:CD (ARG)         
            76.76                B|9:CD (ARG)         
            75.90                A|120:OD2 (ASP)      
            75.90                B|120:OD2 (ASP)      
            73.55                A|230:NZ (LYS)       
            73.55                B|230:NZ (LYS)       
            73.54                A|35:NE2 (GLN)       
            73.54                B|35:NE2 (GLN)       
            72.63                B|120:OD1 (ASP)      
            72.63                A|120:OD1 (ASP)      
            68.35                B|234:CE (LYS)       
            68.35                A|234:CE (LYS)       
            68.08                B|23:CE1 (TYR)       
            68.08                A|23:CE1 (TYR)       
            68.05                A|234:CD (LYS)       
            68.05                B|234:CD (LYS)       
            65.63                A|230:CG (LYS)       
            65.63                B|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.372
         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|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.3     B|215:CB(LEU)       
         6.3     A|186:CA(HIS)       
         6.1     A|187:CA(PRO)       
         6.0     A|86:O(ASP)         
         6.0     A|10:CA(PRO)        
         5.9     A|86:N(ASP)         
         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|186:CA(HIS)       
         5.2     B|222:O(PHE)        
         5.0     B|86:CA(ASP)        
         5.0     A|11:CA(PRO)        
         5.0     A|90:CD(PRO)        
         5.0     B|156:N(ASP)        
         5.0     A|11:C(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|11:CA(PRO)        
         4.5     B|104:CD1(LEU)      
         4.4     B|11:C(PRO)         
         4.4     A|89:CB(GLU)        
         4.4     B|104:CA(LEU)       
         4.3     A|215:CD2(LEU)      
         4.3     B|12:CA(LEU)        
         4.3     A|86:C(ASP)         
         4.3     A|152:O(PRO)        
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.3     A|9:CA(ARG)         
         4.3     A|89:CA(GLU)        
         4.2     B|216:CA(PRO)       
         4.2     B|152:O(PRO)        
         4.2     B|28:CD2(LEU)       
         4.2     B|20:CA(LEU)        
         4.2     B|24:O(PHE)         
         4.1     B|122:N(LYS)        
         4.1     A|11:N(PRO)         
         4.1     A|84:CA(VAL)        
         4.1     A|58:CA(LEU)        
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|94:CB(GLU)        
         4.1     A|111:CA(LEU)       
         4.0     A|218:CB(GLU)       
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     B|155:CA(TRP)       
         4.0     B|87:CA(PRO)        
         4.0     A|101:CA(PRO)       
         4.0     B|222:C(PHE)        
         4.0     B|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     A|46:O(TYR)         
         3.9     B|122:CB(LYS)       
         3.9     A|185:C(THR)        
         3.9     A|9:O(ARG)          
         3.9     B|90:C(PRO)         
         3.9     B|9:O(ARG)          
         3.9     A|185:O(THR)        
         3.9     A|289:CA(LEU)       
         3.9     B|186:C(HIS)        
         3.8     A|131:CA(ASN)       
         3.8     B|289:CA(LEU)       
         3.8     B|218:N(GLU)        
         3.8     A|131:C(ASN)        
         3.8     A|99:CA(THR)        
         3.8     B|90:CD(PRO)        
         3.8     A|58:CD1(LEU)       
         3.8     A|114:CA(LEU)       
         3.8     A|89:C(GLU)         
         3.8     A|154:CA(THR)       
         3.7     B|90:CA(PRO)        
         3.7     A|154:CB(THR)       
         3.7     B|86:C(ASP)         
         3.7     A|205:OE1(GLN)      
         3.7     B|219:CB(THR)       
         3.7     B|178:CB(GLU)       
         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)
