 
 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      2553.38       0.541
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7546.53       1.178
     TORS split-harmonic tors       1049       0.000       22.86       1.461         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.86                  3091.99       2.948
     TRIG.onal planes (angs)         110       2.000      0.0080       0.400        35.12       0.319
     PLAN general plane (angs)       666       5.000      0.0155       0.777      2008.88       3.016
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6783.31       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5073       4.000                             30518.29
     CHIRAL (gelly semiharmon)       584       5.000                                 6.74
     SIM similarity restraint for NCS and/or TARGET                               9318.94
     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     5.3 sigs   135.03 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.228  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.025     121.700     -13.325       2.500      -5.330    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.779     111.000      11.221       2.700       4.156    A|86:N=CA=C (ASP)
     122.753     110.500     -12.253       3.000      -4.084    B|104:CD1=CG=CD2 (LEU)
     131.708     121.700     -10.008       2.500      -4.003    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     121.456     111.000     -10.456       2.700      -3.872    B|86:N=CA=C (ASP)
     100.814     111.000      10.186       2.700       3.773    B|218:N=CA=C (GLU)
     100.844     111.000      10.156       2.700       3.762    B|222:N=CA=C (PHE)
     130.835     121.700      -9.135       2.500      -3.654    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.758     121.700      -9.058       2.500      -3.623    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.656     121.700      -8.956       2.500      -3.582    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.632     121.700      -8.932       2.500      -3.573    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     117.470     110.400      -7.070       2.000      -3.535    A|86:CB=CA=C (ASP)
     130.274     121.700      -8.574       2.500      -3.430    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.866     111.000       9.134       2.700       3.383    B|155:N=CA=C (TRP)
     123.077     115.300      -7.777       2.300      -3.381    B|215:CA=CB=CG (LEU)
     116.722     110.300      -6.422       1.900      -3.380    A|154:N=CA=CB (THR)
     120.036     111.000      -9.036       2.700      -3.347    A|239:N=CA=C (ASN)
     120.015     111.000      -9.015       2.700      -3.339    B|239:N=CA=C (ASN)
     119.274     113.600      -5.674       1.700      -3.338    A|186:CA=CB=CG (HIS)
     130.031     121.700      -8.331       2.500      -3.332    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.850     111.000      -8.850       2.700      -3.278    A|147:N=CA=C (LYS)
     134.768     127.000      -7.768       2.400      -3.237    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.682     111.000      -8.682       2.700      -3.215    B|292:N=CA=C (ARG)
     103.827     112.100       8.273       2.600       3.182    A|90:N=CA=C (PRO)
     116.311     110.600      -5.711       1.800      -3.173    B|156:N=CA=CB (ASP)
     119.489     111.000      -8.489       2.700      -3.144    A|292:N=CA=C (ARG)
     118.207     111.700      -6.507       2.100      -3.099    A|87:CB=CA=C (PRO)
     125.772     117.100      -8.672       2.800      -3.097    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.147     112.100      -8.047       2.600      -3.095    A|87:N=CA=C (PRO)
     102.739     111.000       8.261       2.700       3.060    A|94:N=CA=C (GLU)
     129.300     121.700      -7.600       2.500      -3.040    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     119.202     111.000      -8.202       2.700      -3.038    B|122:N=CA=C (LYS)
     102.804     111.000       8.196       2.700       3.036    B|223:N=CA=C (MET)
     129.280     121.700      -7.580       2.500      -3.032    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.819     111.000       8.181       2.700       3.030    B|46:N=CA=C (TYR)
     102.870     111.000       8.130       2.700       3.011    A|93:N=CA=C (LEU)
     120.603     113.100      -7.503       2.500      -3.001    A|88:N=CA=C (GLY)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.308      90.000      85.692      20.000       4.285    B|81:CA=CB=CG=CD1 (PHE)
       8.286      90.000      81.714      20.000       4.086    B|53:CA=CB=CG=CD1 (TRP)
       9.613      90.000      80.387      20.000       4.019    A|53:CA=CB=CG=CD1 (TRP)
      10.036      90.000      79.964      20.000       3.998    A|81:CA=CB=CG=CD1 (PHE)
    -119.913     -60.000      59.913      15.000       3.994    B|60:N=CA=CB=CG (MET)
    -119.677     -60.000      59.677      15.000       3.978    A|60:N=CA=CB=CG (MET)
    -119.564     -60.000      59.564      15.000       3.971    B|31:N=CA=CB=CG (LEU)
    -119.117     -60.000      59.117      15.000       3.941    B|94:N=CA=CB=CG (GLU)
      11.982      90.000      78.018      20.000       3.901    A|139:CA=CB=CG=CD1 (TYR)
      12.678      90.000      77.322      20.000       3.866    B|139:CA=CB=CG=CD1 (TYR)
     117.544      60.000     -57.544      15.000      -3.836    A|22:CB=CG=CD=CE (LYS)
       2.943      60.000      57.057      15.000       3.804    B|215:N=CA=CB=CG (LEU)
     116.904      60.000     -56.904      15.000      -3.794    A|58:CA=CB=CG=CD2 (LEU)
    -123.198    -180.000     -56.802      15.000      -3.787    B|242:N=CA=CB=CG2 (THR)
    -116.129     -60.000      56.129      15.000       3.742    A|122:N=CA=CB=CG (LYS)
    -124.247    -180.000     -55.753      15.000      -3.717    A|31:N=CA=CB=CG (LEU)
    -115.378     -60.000      55.378      15.000       3.692    B|208:N=CA=CB=CG (LEU)
    -125.562    -180.000     -54.438      15.000      -3.629    B|275:CA=CB=CG=CD (ARG)
    -114.416     -60.000      54.416      15.000       3.628    A|206:CB=CG=CD=CE (LYS)
    -125.640    -180.000     -54.360      15.000      -3.624    A|275:CA=CB=CG=CD (ARG)
    -125.754    -180.000     -54.246      15.000      -3.616    B|287:N=CA=CB=SG (CYS)
    -114.169     -60.000      54.169      15.000       3.611    B|206:CB=CG=CD=CE (LYS)
     125.849     180.000      54.151      15.000       3.610    B|289:CA=CB=CG=CD2 (LEU)
     125.874     180.000      54.126      15.000       3.608    A|289:CA=CB=CG=CD2 (LEU)
    -126.625    -180.000     -53.375      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
    -126.721    -180.000     -53.279      15.000      -3.552    B|20:N=CA=CB=CG (LEU)
     127.144     180.000      52.856      15.000       3.524    B|220:CA=CB=CG=SD (MET)
     127.324     180.000      52.676      15.000       3.512    B|201:CG=CD=CE=NZ (LYS)
     127.488     180.000      52.512      15.000       3.501    B|111:CA=CB=CG=CD2 (LEU)
     127.582     180.000      52.418      15.000       3.495    A|111:CA=CB=CG=CD2 (LEU)
     112.106      60.000     -52.106      15.000      -3.474    B|223:CB=CG=SD=CE (MET)
     128.678     180.000      51.322      15.000       3.421    A|16:CG=CD=CE=NZ (LYS)
    -110.801     -60.000      50.801      15.000       3.387    A|122:CB=CG=CD=CE (LYS)
     129.450     180.000      50.550      15.000       3.370    A|201:CG=CD=CE=NZ (LYS)
     130.411     180.000      49.589      15.000       3.306    B|104:CA=CB=CG=CD2 (LEU)
    -130.837    -180.000     -49.163      15.000      -3.278    A|12:N=CA=CB=CG (LEU)
    -108.534     -60.000      48.534      15.000       3.236    B|234:N=CA=CB=CG (LYS)
    -108.288     -60.000      48.288      15.000       3.219    A|58:N=CA=CB=CG (LEU)
     -11.840     -60.000     -48.160      15.000      -3.211    B|72:N=CA=CB=CG (ARG)
    -131.991    -180.000     -48.009      15.000      -3.201    B|260:N=CA=CB=CG (MET)
    -132.510    -180.000     -47.490      15.000      -3.166    A|292:N=CA=CB=CG (ARG)
    -132.513    -180.000     -47.487      15.000      -3.166    A|7:N=CA=CB=CG2 (THR)
    -132.663    -180.000     -47.337      15.000      -3.156    A|93:CA=CB=CG=CD2 (LEU)
    -132.758    -180.000     -47.242      15.000      -3.149    B|292:N=CA=CB=CG (ARG)
    -106.801     -60.000      46.801      15.000       3.120    A|209:N=CA=CB=CG (GLU)
    -133.284    -180.000     -46.716      15.000      -3.114    A|186:N=CA=CB=CG (HIS)
    -106.219     -60.000      46.219      15.000       3.081    B|209:N=CA=CB=CG (GLU)
    -133.850    -180.000     -46.150      15.000      -3.077    A|182:CA=CB=CG=CD2 (LEU)
    -134.199    -180.000     -45.801      15.000      -3.053    B|182:CA=CB=CG=CD2 (LEU)
    -105.708     -60.000      45.708      15.000       3.047    B|41:CA=CB=CG=CD2 (LEU)
    -105.425     -60.000      45.425      15.000       3.028    A|41:CA=CB=CG=CD2 (LEU)
    -105.112     -60.000      45.112      15.000       3.007    B|58:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.067       0.020       3.352    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.060       0.020       3.015    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
       2.634       3.460       0.826       0.200       4.128    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.109       3.870       0.761       0.200       3.803    B|215:CB(LEU)=B|216:CA(PRO)
       2.880       3.590       0.710       0.200       3.550    A|111:CA=CD1 (LEU)
       2.886       3.590       0.704       0.200       3.519    B|111:CA=CD1 (LEU)
       2.915       3.590       0.675       0.200       3.373    B|31:CA=CD2 (LEU)
       2.771       3.440       0.669       0.200       3.345    A|93:O(LEU)=A|94:CB(GLU)
       2.929       3.590       0.661       0.200       3.304    A|289:CA=CD1 (LEU)
       2.780       3.440       0.660       0.200       3.300    A|217:O(GLU)=A|218:CB(GLU)
       2.612       3.270       0.658       0.200       3.290    A|86:O(ASP)=A|87:C(PRO)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.259    A|58:CA=CD1 (LEU)
       2.840       3.460       0.620       0.200       3.098    B|24:O(PHE)=B|28:CD2(LEU)
       2.860       3.470       0.610       0.200       3.049    B|218:O(GLU)=B|219:CB(THR)
       2.969       3.570       0.601       0.200       3.004    B|18:CA(VAL)=B|19: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)
             5.45                A|21:O (ILE)         
             5.02                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.87                A|7:C (THR)          
             3.34                A|21:CG2 (ILE)       
             3.33                A|80:O (PRO)         
             3.32                B|80:O (PRO)         
             3.25                A|21:CA (ILE)        
             3.18                A|28:CG (LEU)        
             3.17                B|28:CG (LEU)        
             3.11                A|21:C (ILE)         
             3.10                A|21:CG1 (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)        
            95.19                A|35:CG (GLN)        
            95.19                B|35:CG (GLN)        
            92.49                B|154:CG2 (THR)      
            92.49                A|154:CG2 (THR)      
            92.18                A|154:OG1 (THR)      
            92.18                B|154:OG1 (THR)      
            91.06                B|31:CD2 (LEU)       
            91.06                A|31:CD2 (LEU)       
            89.40                A|260:CG (MET)       
            89.40                B|260:CG (MET)       
            89.12                B|104:CD1 (LEU)      
            89.12                A|104:CD1 (LEU)      
            89.09                A|28:CD1 (LEU)       
            89.09                B|28:CD1 (LEU)       
            88.04                A|177:OE1 (GLN)      
            88.04                B|177:OE1 (GLN)      
            87.17                B|22:CG (LYS)        
            87.17                A|22:CG (LYS)        
            86.52                A|260:CE (MET)       
            86.52                B|260:CE (MET)       
            86.09                A|177:NE2 (GLN)      
            86.09                B|177:NE2 (GLN)      
            85.30                A|104:CD2 (LEU)      
            85.30                B|104:CD2 (LEU)      
            84.57                A|26:OE2 (GLU)       
            84.57                B|26:OE2 (GLU)       
            84.56                A|230:CE (LYS)       
            84.56                B|230:CE (LYS)       
            82.47                A|28:CD2 (LEU)       
            82.47                B|28:CD2 (LEU)       
            81.33                A|116:NE2 (GLN)      
            81.33                B|116:NE2 (GLN)      
            80.68                B|230:CD (LYS)       
            80.68                A|230:CD (LYS)       
            80.63                B|31:CD1 (LEU)       
            80.63                A|31:CD1 (LEU)       
            80.28                B|26:OE1 (GLU)       
            80.28                A|26:OE1 (GLU)       
            79.36                A|35:OE1 (GLN)       
            79.36                B|35:OE1 (GLN)       
            77.71                A|116:OE1 (GLN)      
            77.71                B|116:OE1 (GLN)      
            77.22                B|9:CG (ARG)         
            77.22                A|9:CG (ARG)         
            76.63                A|9:CD (ARG)         
            76.63                B|9:CD (ARG)         
            74.74                A|120:OD2 (ASP)      
            74.74                B|120:OD2 (ASP)      
            73.51                A|230:NZ (LYS)       
            73.51                B|230:NZ (LYS)       
            73.07                A|35:NE2 (GLN)       
            73.07                B|35:NE2 (GLN)       
            73.01                A|120:OD1 (ASP)      
            73.01                B|120:OD1 (ASP)      
            72.08                B|234:CG (LYS)       
            72.08                A|234:CG (LYS)       
            67.67                B|23:CE1 (TYR)       
            67.67                A|23:CE1 (TYR)       
            65.60                B|234:CE (LYS)       
            65.60                A|234:CE (LYS)       
            64.94                A|234:CD (LYS)       
            64.94                B|234:CD (LYS)       
            60.96                B|230:CG (LYS)       
            60.96                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.351
         7.9     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.3     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.1     B|187:CA(PRO)       
         6.1     A|186:CA(HIS)       
         6.0     A|186:O(HIS)        
         5.9     A|86:O(ASP)         
         5.9     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.7     A|187:CD(PRO)       
         5.5     B|215:CA(LEU)       
         5.5     A|87:C(PRO)         
         5.5     B|10:CA(PRO)        
         5.3     A|93:O(LEU)         
         5.2     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.1     A|11:CA(PRO)        
         5.1     B|186:CA(HIS)       
         5.0     A|90:CD(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.9     A|187:N(PRO)        
         4.9     B|222:O(PHE)        
         4.7     A|186:C(HIS)        
         4.7     A|84:C(VAL)         
         4.7     A|89:O(GLU)         
         4.7     A|187:C(PRO)        
         4.7     A|86:C(ASP)         
         4.6     A|93:C(LEU)         
         4.6     A|215:CD2(LEU)      
         4.6     B|46:CA(TYR)        
         4.6     B|86:N(ASP)         
         4.5     A|46:CA(TYR)        
         4.4     B|216:CA(PRO)       
         4.4     A|87:CA(PRO)        
         4.4     A|205:OE1(GLN)      
         4.4     A|89:CB(GLU)        
         4.3     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     B|104:CA(LEU)       
         4.3     B|11:CA(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.2     A|152:O(PRO)        
         4.2     B|12:CA(LEU)        
         4.2     B|89:CA(GLU)        
         4.2     B|11:C(PRO)         
         4.1     A|89:CA(GLU)        
         4.1     B|87:CA(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     B|152:O(PRO)        
         4.1     B|85:CA(ASN)        
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     A|111:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     B|101:CA(PRO)       
         4.0     A|90:C(PRO)         
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     A|58:CA(LEU)        
         4.0     B|155:CA(TRP)       
         4.0     B|90:C(PRO)         
         3.9     B|186:CB(HIS)       
         3.9     A|289:CA(LEU)       
         3.9     B|84:C(VAL)         
         3.9     A|218:CB(GLU)       
         3.9     A|90:N(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|131:CA(ASN)       
         3.9     A|217:O(GLU)        
         3.8     A|9:O(ARG)          
         3.8     A|154:CA(THR)       
         3.8     A|89:C(GLU)         
         3.8     B|122:CB(LYS)       
         3.8     B|222:C(PHE)        
         3.8     A|131:C(ASN)        
         3.8     A|90:CA(PRO)        
         3.8     B|90:CD(PRO)        
         3.7     A|114:CA(LEU)       
         3.7     B|292:CA(ARG)       
         3.7     A|292:CA(ARG)       
         3.7     A|186:CB(HIS)       
         3.7     B|292:C(ARG)        
         3.7     B|178:CB(GLU)       
         3.7     B|122:CA(LYS)       
         3.7     B|218:N(GLU)        
         3.7     A|99:CA(THR)        
         3.7     B|86:C(ASP)         
         3.7     B|89:CB(GLU)        
         3.7     B|186:C(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
