 
 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      2553.61       0.541
     ANGL bond angles (degs)        6406       2.000        1.23       0.771      7621.62       1.190
     TORS split-harmonic tors       1049       0.000       22.62       1.446         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.62                  3044.48       2.902
     TRIG.onal planes (angs)         110       2.000      0.0077       0.385        32.59       0.296
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2017.29       3.029
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6795.58       1.440
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5064       4.000                             30369.45
     CHIRAL (gelly semiharmon)       584       5.000                                 6.65
     SIM similarity restraint for NCS and/or TARGET                               9162.81
     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                           2.94 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   134.94 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.234  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.399       1.338      -0.061       0.019      -3.234    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.942     121.700     -13.242       2.500      -5.297    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.790     110.500     -14.290       3.000      -4.763    B|104:CD1=CG=CD2 (LEU)
      99.602     111.000      11.398       2.700       4.221    A|86:N=CA=C (ASP)
     100.650     111.000      10.350       2.700       3.833    B|218:N=CA=C (GLU)
     120.896     111.000      -9.896       2.700      -3.665    B|86:N=CA=C (ASP)
     130.822     121.700      -9.122       2.500      -3.649    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.007     110.300      -6.707       1.900      -3.530    A|154:N=CA=CB (THR)
     130.513     121.700      -8.813       2.500      -3.525    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     123.389     115.300      -8.089       2.300      -3.517    B|215:CA=CB=CG (LEU)
     116.973     111.000      -5.973       1.700      -3.513    B|104:CB=CG=CD1 (LEU)
     130.320     121.700      -8.620       2.500      -3.448    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.308     121.700      -8.608       2.500      -3.443    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     119.426     113.600      -5.826       1.700      -3.427    A|186:CA=CB=CG (HIS)
     130.232     121.700      -8.532       2.500      -3.413    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.228     121.700      -8.528       2.500      -3.411    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.951     111.000       9.049       2.700       3.352    A|94:N=CA=C (GLU)
     120.766     112.100      -8.666       2.600      -3.333    A|87:N=CA=C (PRO)
     102.001     111.000       8.999       2.700       3.333    B|155:N=CA=C (TRP)
     119.979     111.000      -8.979       2.700      -3.325    B|239:N=CA=C (ASN)
     129.990     121.700      -8.290       2.500      -3.316    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.077     111.000       8.923       2.700       3.305    B|222:N=CA=C (PHE)
     119.890     111.000      -8.890       2.700      -3.292    A|239:N=CA=C (ASN)
     103.551     112.100       8.549       2.600       3.288    A|90:N=CA=C (PRO)
     119.769     111.000      -8.769       2.700      -3.248    B|292:N=CA=C (ARG)
     116.421     110.600      -5.821       1.800      -3.234    B|156:N=CA=CB (ASP)
     116.837     110.400      -6.437       2.000      -3.218    A|86:CB=CA=C (ASP)
     119.685     111.000      -8.685       2.700      -3.217    A|147:N=CA=C (LYS)
     119.599     111.000      -8.599       2.700      -3.185    A|292:N=CA=C (ARG)
     129.601     121.700      -7.901       2.500      -3.160    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.547     121.700      -7.847       2.500      -3.139    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.537     111.000       8.463       2.700       3.134    B|223:N=CA=C (MET)
     102.683     111.000       8.317       2.700       3.080    B|46:N=CA=C (TYR)
     120.766     113.100      -7.666       2.500      -3.066    A|88:N=CA=C (GLY)
     105.122     110.600       5.478       1.800       3.043    A|186:N=CA=CB (HIS)
     125.578     117.100      -8.478       2.800      -3.028    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.123     111.000      -8.123       2.700      -3.009    B|122:N=CA=C (LYS)
     102.889     111.000       8.111       2.700       3.004    A|93:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.810      90.000      85.190      20.000       4.260    B|81:CA=CB=CG=CD1 (PHE)
       8.054      90.000      81.946      20.000       4.097    B|53:CA=CB=CG=CD1 (TRP)
       9.246      90.000      80.754      20.000       4.038    A|53:CA=CB=CG=CD1 (TRP)
     119.858      60.000     -59.858      15.000      -3.991    A|22:CB=CG=CD=CE (LYS)
      10.402      90.000      79.598      20.000       3.980    A|81:CA=CB=CG=CD1 (PHE)
    -120.604    -180.000     -59.396      15.000      -3.960    A|60:N=CA=CB=CG (MET)
    -120.814    -180.000     -59.186      15.000      -3.946    B|60:N=CA=CB=CG (MET)
      11.658      90.000      78.342      20.000       3.917    A|139:CA=CB=CG=CD1 (TYR)
       1.470      60.000      58.530      15.000       3.902    B|215:N=CA=CB=CG (LEU)
      12.398      90.000      77.602      20.000       3.880    B|139:CA=CB=CG=CD1 (TYR)
    -121.997    -180.000     -58.003      15.000      -3.867    A|31:N=CA=CB=CG (LEU)
    -117.946     -60.000      57.946      15.000       3.863    B|31:N=CA=CB=CG (LEU)
    -117.916     -60.000      57.916      15.000       3.861    B|234:N=CA=CB=CG (LYS)
    -122.357    -180.000     -57.643      15.000      -3.843    B|242:N=CA=CB=CG2 (THR)
    -116.545     -60.000      56.545      15.000       3.770    A|206:CB=CG=CD=CE (LYS)
    -115.601     -60.000      55.601      15.000       3.707    B|206:CB=CG=CD=CE (LYS)
    -115.503     -60.000      55.503      15.000       3.700    A|122:CB=CG=CD=CE (LYS)
    -124.756    -180.000     -55.244      15.000      -3.683    B|275:CA=CB=CG=CD (ARG)
    -124.803    -180.000     -55.197      15.000      -3.680    A|275:CA=CB=CG=CD (ARG)
    -125.760    -180.000     -54.240      15.000      -3.616    B|287:N=CA=CB=SG (CYS)
     113.812      60.000     -53.812      15.000      -3.587    A|58:CA=CB=CG=CD2 (LEU)
     126.223     180.000      53.777      15.000       3.585    A|16:CG=CD=CE=NZ (LYS)
    -126.277    -180.000     -53.723      15.000      -3.582    B|20:N=CA=CB=CG (LEU)
     126.411     180.000      53.589      15.000       3.573    B|111:CA=CB=CG=CD2 (LEU)
     126.433     180.000      53.567      15.000       3.571    A|111:CA=CB=CG=CD2 (LEU)
    -126.545    -180.000     -53.455      15.000      -3.564    A|287:N=CA=CB=SG (CYS)
    -113.393     -60.000      53.393      15.000       3.560    B|208:N=CA=CB=CG (LEU)
    -112.751     -60.000      52.751      15.000       3.517    B|94:N=CA=CB=CG (GLU)
     129.040     180.000      50.960      15.000       3.397    A|289:CA=CB=CG=CD2 (LEU)
     129.041     180.000      50.959      15.000       3.397    B|289:CA=CB=CG=CD2 (LEU)
    -110.526     -60.000      50.526      15.000       3.368    A|122:N=CA=CB=CG (LYS)
    -129.788    -180.000     -50.212      15.000      -3.347    B|223:N=CA=CB=CG (MET)
     130.257     180.000      49.743      15.000       3.316    B|220:CA=CB=CG=SD (MET)
    -130.425    -180.000     -49.575      15.000      -3.305    A|292:N=CA=CB=CG (ARG)
    -130.798    -180.000     -49.202      15.000      -3.280    B|292:N=CA=CB=CG (ARG)
    -130.908    -180.000     -49.092      15.000      -3.273    A|12:N=CA=CB=CG (LEU)
     -11.392     -60.000     -48.608      15.000      -3.241    B|72:N=CA=CB=CG (ARG)
     131.730     180.000      48.270      15.000       3.218    B|104:CA=CB=CG=CD2 (LEU)
    -131.826    -180.000     -48.174      15.000      -3.212    B|260:N=CA=CB=CG (MET)
    -132.088    -180.000     -47.912      15.000      -3.194    A|7:N=CA=CB=CG2 (THR)
    -107.676     -60.000      47.676      15.000       3.178    B|41:CA=CB=CG=CD2 (LEU)
    -107.180     -60.000      47.180      15.000       3.145    A|209:N=CA=CB=CG (GLU)
    -107.099     -60.000      47.099      15.000       3.140    A|41:CA=CB=CG=CD2 (LEU)
    -133.642    -180.000     -46.358      15.000      -3.091    A|182:CA=CB=CG=CD2 (LEU)
    -133.878    -180.000     -46.122      15.000      -3.075    B|182:CA=CB=CG=CD2 (LEU)
    -105.966     -60.000      45.966      15.000       3.064    B|209:N=CA=CB=CG (GLU)
    -134.563    -180.000     -45.437      15.000      -3.029    B|117:N=CA=CB=CG2 (THR)
    -105.150     -60.000      45.150      15.000       3.010    A|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.078       0.020       3.896    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       3.112       3.870       0.758       0.200       3.788    B|215:CB(LEU)=B|216:CA(PRO)
       2.762       3.460       0.698       0.200       3.489    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.894       3.590       0.696       0.200       3.479    A|111:CA=CD1 (LEU)
       2.900       3.590       0.690       0.200       3.451    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.299    A|289:CA=CD1 (LEU)
       2.931       3.590       0.659       0.200       3.295    A|58:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.284    B|289:CA=CD1 (LEU)
       2.936       3.590       0.654       0.200       3.269    B|31:CA=CD2 (LEU)
       2.619       3.270       0.651       0.200       3.257    A|86:O(ASP)=A|87:C(PRO)
       2.791       3.440       0.649       0.200       3.243    A|93:O(LEU)=A|94:CB(GLU)
       2.956       3.570       0.614       0.200       3.068    B|18:CA(VAL)=B|19:CD(PRO)
       2.962       3.570       0.608       0.200       3.041    A|86:CA(ASP)=A|87:CD(PRO)
       3.262       3.870       0.608       0.200       3.040    B|186:CB(HIS)=B|187:CA(PRO)
 

  Have      0 atom centres with inverted chirality and 
           11 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)
             5.38                A|21:O (ILE)         
             5.34                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.34                A|21:CA (ILE)        
             3.33                A|21:CG2 (ILE)       
             3.30                A|28:CG (LEU)        
             3.29                B|28:CG (LEU)        
             3.00                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)        
            95.09                B|35:CG (GLN)        
            95.09                A|35:CG (GLN)        
            94.68                A|154:OG1 (THR)      
            94.68                B|154:OG1 (THR)      
            91.21                B|31:CD2 (LEU)       
            91.21                A|31:CD2 (LEU)       
            90.97                B|154:CG2 (THR)      
            90.97                A|154:CG2 (THR)      
            89.70                A|28:CD1 (LEU)       
            89.70                B|28:CD1 (LEU)       
            89.34                A|260:CG (MET)       
            89.34                B|260:CG (MET)       
            89.00                A|104:CD1 (LEU)      
            89.00                B|104:CD1 (LEU)      
            88.06                A|177:OE1 (GLN)      
            88.06                B|177:OE1 (GLN)      
            86.84                B|22:CG (LYS)        
            86.84                A|22:CG (LYS)        
            86.69                A|260:CE (MET)       
            86.69                B|260:CE (MET)       
            86.51                B|104:CD2 (LEU)      
            86.51                A|104:CD2 (LEU)      
            86.08                B|177:NE2 (GLN)      
            86.08                A|177:NE2 (GLN)      
            85.33                B|26:OE2 (GLU)       
            85.33                A|26:OE2 (GLU)       
            84.01                A|230:CE (LYS)       
            84.01                B|230:CE (LYS)       
            81.84                A|28:CD2 (LEU)       
            81.84                B|28:CD2 (LEU)       
            80.75                B|31:CD1 (LEU)       
            80.75                A|31:CD1 (LEU)       
            80.51                A|116:NE2 (GLN)      
            80.51                B|116:NE2 (GLN)      
            80.24                A|26:OE1 (GLU)       
            80.24                B|26:OE1 (GLU)       
            79.60                A|230:CD (LYS)       
            79.60                B|230:CD (LYS)       
            78.83                A|35:OE1 (GLN)       
            78.83                B|35:OE1 (GLN)       
            77.83                B|116:OE1 (GLN)      
            77.83                A|116:OE1 (GLN)      
            75.28                A|9:CG (ARG)         
            75.28                B|9:CG (ARG)         
            75.28                A|9:CD (ARG)         
            75.28                B|9:CD (ARG)         
            74.51                A|120:OD2 (ASP)      
            74.51                B|120:OD2 (ASP)      
            73.13                A|230:NZ (LYS)       
            73.13                B|230:NZ (LYS)       
            73.02                B|35:NE2 (GLN)       
            73.02                A|35:NE2 (GLN)       
            72.29                A|120:OD1 (ASP)      
            72.29                B|120:OD1 (ASP)      
            67.41                B|23:CE1 (TYR)       
            67.41                A|23:CE1 (TYR)       
            61.61                A|234:CG (LYS)       
            61.61                B|234:CG (LYS)       
            60.28                A|234:CE (LYS)       
            60.28                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.360
         7.5     A|10:C(PRO)         
         7.4     A|86:CA(ASP)        
         7.1     A|186:CA(HIS)       
         7.0     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         6.0     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.7     A|86:N(ASP)         
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.1     A|87:C(PRO)         
         5.1     B|186:CA(HIS)       
         5.0     A|186:O(HIS)        
         5.0     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     A|186:CB(HIS)       
         4.8     B|156:CA(ASP)       
         4.7     B|86:N(ASP)         
         4.7     A|84:C(VAL)         
         4.7     A|187:N(PRO)        
         4.6     A|90:CD(PRO)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|89:O(GLU)         
         4.5     B|104:CD1(LEU)      
         4.5     A|46:CA(TYR)        
         4.5     A|87:CA(PRO)        
         4.5     B|222:O(PHE)        
         4.4     A|86:C(ASP)         
         4.4     A|186:C(HIS)        
         4.3     B|186:CB(HIS)       
         4.3     B|216:CA(PRO)       
         4.3     A|9:CA(ARG)         
         4.3     A|89:CA(GLU)        
         4.3     B|11:CA(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CB(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     A|90:N(PRO)         
         4.2     A|89:C(GLU)         
         4.1     B|11:C(PRO)         
         4.1     A|94:CB(GLU)        
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     B|46:O(TYR)         
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     B|89:CA(GLU)        
         4.0     A|46:O(TYR)         
         4.0     A|90:C(PRO)         
         4.0     B|87:CA(PRO)        
         4.0     A|111:CA(LEU)       
         4.0     A|11:N(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|85:CA(ASN)        
         4.0     A|81:CA(PHE)        
         4.0     B|90:C(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     A|289:CA(LEU)       
         3.9     B|104:CA(LEU)       
         3.9     A|187:C(PRO)        
         3.9     B|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.9     B|122:N(LYS)        
         3.9     B|155:CA(TRP)       
         3.8     A|131:CA(ASN)       
         3.8     B|292:C(ARG)        
         3.8     B|9:O(ARG)          
         3.8     B|89:CB(GLU)        
         3.8     A|292:C(ARG)        
         3.8     A|114:CA(LEU)       
         3.8     B|292:CA(ARG)       
         3.8     A|90:CA(PRO)        
         3.7     A|292:CA(ARG)       
         3.7     A|131:C(ASN)        
         3.7     B|90:CD(PRO)        
         3.7     B|178:CB(GLU)       
         3.7     B|86:C(ASP)         
         3.6     A|99:CA(THR)        
         3.6     A|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|122:CA(LYS)       
         3.6     A|100:CA(PRO)       
         3.6     A|185:O(THR)        
         3.6     A|215:CD2(LEU)      
         3.6     B|90:CA(PRO)        
         3.6     B|199:CA(ASN)       
         3.6     B|154:CG2(THR)      
         3.6     A|45:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
