 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.529      2642.03       0.560
     ANGL bond angles (degs)        6406       2.000        1.25       0.783      7847.53       1.225
     TORS split-harmonic tors       1049       0.000       23.32       1.490         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.32                  3187.49       3.039
     TRIG.onal planes (angs)         110       2.000      0.0088       0.439        42.34       0.385
     PLAN general plane (angs)       666       5.000      0.0160       0.798      2121.55       3.186
     BCORrelations (angs*2)         4718      20.000       1.564       0.267      6721.31       1.425
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5082       4.000                             31266.45
     CHIRAL (gelly semiharmon)       584       5.000                                 7.37
     SIM similarity restraint for NCS and/or TARGET                              10044.26
     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                           2.99 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   135.16 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.253  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.650       1.506      -0.144       0.039      -3.704    A|187:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.222    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.160     121.700     -13.460       2.500      -5.384    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.258     121.700     -11.558       2.500      -4.623    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.847     111.000      12.153       2.700       4.501    B|222:N=CA=C (PHE)
      99.302     111.000      11.698       2.700       4.332    A|86:N=CA=C (ASP)
      99.563     111.000      11.437       2.700       4.236    B|218:N=CA=C (GLU)
     100.051     111.000      10.949       2.700       4.055    A|186:N=CA=C (HIS)
     136.714     127.000      -9.714       2.400      -4.048    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.431     111.600     -10.831       2.700      -4.012    B|185:CB=CA=C (THR)
     131.441     121.700      -9.741       2.500      -3.896    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.120     121.700      -9.420       2.500      -3.768    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.554     117.100     -10.454       2.800      -3.733    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.047     111.000     -10.047       2.700      -3.721    B|86:N=CA=C (ASP)
     130.967     121.700      -9.267       2.500      -3.707    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.824     115.300      -8.524       2.300      -3.706    B|215:CA=CB=CG (LEU)
     130.907     121.700      -9.207       2.500      -3.683    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.213     111.000       9.787       2.700       3.625    B|155:N=CA=C (TRP)
     121.346     110.500     -10.846       3.000      -3.615    B|104:CD1=CG=CD2 (LEU)
     130.715     121.700      -9.015       2.500      -3.606    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.435     121.700      -8.735       2.500      -3.494    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     114.490     121.100       6.610       1.900       3.479    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.201     111.000      -9.201       2.700      -3.408    B|239:N=CA=C (ASN)
     120.132     111.000      -9.132       2.700      -3.382    A|239:N=CA=C (ASN)
     101.891     111.000       9.109       2.700       3.374    A|93:N=CA=C (LEU)
     126.393     117.100      -9.293       2.800      -3.319    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.690     112.100      -8.590       2.600      -3.304    A|87:N=CA=C (PRO)
     119.845     111.000      -8.845       2.700      -3.276    A|147:N=CA=C (LYS)
     113.471     120.600       7.129       2.200       3.240    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.424     110.600      -5.824       1.800      -3.236    A|9:N=CA=CB (ARG)
     116.405     110.300      -6.105       1.900      -3.213    A|154:N=CA=CB (THR)
     102.336     111.000       8.664       2.700       3.209    B|223:N=CA=C (MET)
     119.618     111.000      -8.618       2.700      -3.192    B|122:N=CA=C (LYS)
     120.398     113.400      -6.998       2.200      -3.181    B|178:CA=CB=CG (GLU)
     116.288     110.600      -5.688       1.800      -3.160    B|89:N=CA=CB (GLU)
     118.243     111.700      -6.543       2.100      -3.116    A|87:CB=CA=C (PRO)
     129.383     121.700      -7.683       2.500      -3.073    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.541     110.400      -6.141       2.000      -3.071    B|247:N=CA=CB (LEU)
     116.124     110.600      -5.524       1.800      -3.069    B|156:N=CA=CB (ASP)
     119.236     111.000      -8.236       2.700      -3.050    B|292:N=CA=C (ARG)
     104.304     110.400       6.096       2.000       3.048    B|178:CB=CA=C (GLU)
     102.828     111.000       8.172       2.700       3.027    B|46:N=CA=C (TYR)
     119.131     111.000      -8.131       2.700      -3.012    B|147:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.514      90.000      87.486      20.000       4.374    B|81:CA=CB=CG=CD1 (PHE)
       8.170      90.000      81.830      20.000       4.091    B|53:CA=CB=CG=CD1 (TRP)
       8.296      90.000      81.704      20.000       4.085    A|81:CA=CB=CG=CD1 (PHE)
       9.392      90.000      80.608      20.000       4.030    A|53:CA=CB=CG=CD1 (TRP)
    -120.115    -180.000     -59.885      15.000      -3.992    B|60:N=CA=CB=CG (MET)
    -120.132    -180.000     -59.868      15.000      -3.991    A|220:N=CA=CB=CG (MET)
    -120.153    -180.000     -59.847      15.000      -3.990    B|58:N=CA=CB=CG (LEU)
    -119.364     -60.000      59.364      15.000       3.958    A|60:N=CA=CB=CG (MET)
     121.156     180.000      58.844      15.000       3.923    B|220:CA=CB=CG=SD (MET)
     118.655      60.000     -58.655      15.000      -3.910    B|289:CA=CB=CG=CD2 (LEU)
     118.479      60.000     -58.479      15.000      -3.899    A|289:CA=CB=CG=CD2 (LEU)
      12.175      90.000      77.825      20.000       3.891    A|139:CA=CB=CG=CD1 (TYR)
      12.907      90.000      77.093      20.000       3.855    B|139:CA=CB=CG=CD1 (TYR)
    -117.556     -60.000      57.556      15.000       3.837    A|93:CA=CB=CG=CD2 (LEU)
    -117.519     -60.000      57.519      15.000       3.835    B|208:N=CA=CB=CG (LEU)
     122.781     180.000      57.219      15.000       3.815    A|22:CB=CG=CD=CE (LYS)
     123.166     180.000      56.834      15.000       3.789    A|94:CA=CB=CG=CD (GLU)
    -123.176    -180.000     -56.824      15.000      -3.788    B|31:N=CA=CB=CG (LEU)
    -123.190    -180.000     -56.810      15.000      -3.787    B|20:N=CA=CB=CG (LEU)
     116.745      60.000     -56.745      15.000      -3.783    A|122:CA=CB=CG=CD (LYS)
    -123.717    -180.000     -56.283      15.000      -3.752    A|31:N=CA=CB=CG (LEU)
    -123.877    -180.000     -56.123      15.000      -3.742    B|287:N=CA=CB=SG (CYS)
    -125.273    -180.000     -54.727      15.000      -3.648    A|287:N=CA=CB=SG (CYS)
     125.545     180.000      54.455      15.000       3.630    B|104:CA=CB=CG=CD2 (LEU)
    -125.905    -180.000     -54.095      15.000      -3.606    A|58:N=CA=CB=CG (LEU)
    -125.950    -180.000     -54.050      15.000      -3.603    B|242:N=CA=CB=CG2 (THR)
    -127.247    -180.000     -52.753      15.000      -3.517    A|122:N=CA=CB=CG (LYS)
       7.782      60.000      52.218      15.000       3.481    B|215:N=CA=CB=CG (LEU)
     127.980     180.000      52.020      15.000       3.468    A|16:CG=CD=CE=NZ (LYS)
    -128.027    -180.000     -51.973      15.000      -3.465    A|275:CA=CB=CG=CD (ARG)
    -128.133    -180.000     -51.867      15.000      -3.458    B|275:CA=CB=CG=CD (ARG)
       8.339      60.000      51.661      15.000       3.444    A|247:N=CA=CB=CG (LEU)
    -128.629    -180.000     -51.371      15.000      -3.425    B|22:CG=CD=CE=NZ (LYS)
     128.763     180.000      51.237      15.000       3.416    A|204:CA=CB=CG1=CD1 (ILE)
    -111.070     -60.000      51.070      15.000       3.405    A|206:CB=CG=CD=CE (LYS)
     128.931     180.000      51.069      15.000       3.405    A|111:CA=CB=CG=CD2 (LEU)
    -129.016    -180.000     -50.984      15.000      -3.399    A|106:CA=CB=CG=CD (LYS)
       9.285      60.000      50.715      15.000       3.381    B|247:N=CA=CB=CG (LEU)
     129.505     180.000      50.495      15.000       3.366    B|111:CA=CB=CG=CD2 (LEU)
    -109.983     -60.000      49.983      15.000       3.332    B|206:CB=CG=CD=CE (LYS)
     109.762      60.000     -49.762      15.000      -3.317    A|201:CG=CD=CE=NZ (LYS)
    -130.501    -180.000     -49.499      15.000      -3.300    A|289:N=CA=CB=CG (LEU)
     109.461      60.000     -49.461      15.000      -3.297    B|154:N=CA=CB=CG2 (THR)
     130.691     180.000      49.309      15.000       3.287    B|223:CB=CG=SD=CE (MET)
    -130.712    -180.000     -49.288      15.000      -3.286    B|9:N=CA=CB=CG (ARG)
    -130.820    -180.000     -49.180      15.000      -3.279    B|289:N=CA=CB=CG (LEU)
     108.643      60.000     -48.643      15.000      -3.243    B|201:CG=CD=CE=NZ (LYS)
    -131.774    -180.000     -48.226      15.000      -3.215    A|186:N=CA=CB=CG (HIS)
    -132.016    -180.000     -47.984      15.000      -3.199    A|12:N=CA=CB=CG (LEU)
    -132.617    -180.000     -47.383      15.000      -3.159    B|260:N=CA=CB=CG (MET)
    -105.893     -60.000      45.893      15.000       3.060    A|209:N=CA=CB=CG (GLU)
    -134.291    -180.000     -45.709      15.000      -3.047    A|7:N=CA=CB=CG2 (THR)
    -134.340    -180.000     -45.660      15.000      -3.044    B|94:N=CA=CB=CG (GLU)
     105.385      60.000     -45.385      15.000      -3.026    B|217:CA=CB=CG=CD (GLU)
    -105.021     -60.000      45.021      15.000       3.001    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.078       0.020       3.880    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
       2.456       3.270       0.814       0.200       4.068    A|185:C(THR)=A|186:O(HIS)
       3.106       3.870       0.764       0.200       3.818    B|215:CB(LEU)=B|216:CA(PRO)
       2.450       3.190       0.740       0.200       3.700    A|186:O(HIS)=A|187:CD(PRO)
       2.872       3.590       0.718       0.200       3.589    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.562    B|111:CA=CD1 (LEU)
       2.738       3.440       0.702       0.200       3.510    B|222:O(PHE)=B|223:CB(MET)
       2.572       3.270       0.698       0.200       3.489    A|86:O(ASP)=A|87:C(PRO)
       2.750       3.440       0.690       0.200       3.451    A|93:O(LEU)=A|94:CB(GLU)
       2.840       3.520       0.680       0.200       3.402    B|184:CG=NH1 (ARG)
       2.811       3.470       0.659       0.200       3.295    B|218:O(GLU)=B|219:CB(THR)
       2.893       3.540       0.647       0.200       3.233    B|122:CB=CE (LYS)
       2.944       3.590       0.646       0.200       3.228    B|31:CA=CD2 (LEU)
       3.236       3.880       0.644       0.200       3.220    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.950       3.590       0.640       0.200       3.202    A|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.191    B|289:CA=CD1 (LEU)
       3.242       3.860       0.618       0.200       3.089    A|215:CD2(LEU)=A|220:CG(MET)
       2.975       3.590       0.615       0.200       3.077    B|104:CA=CD1 (LEU)
       2.656       3.270       0.614       0.200       3.068    A|216:C(PRO)=A|217:O(GLU)
       2.961       3.570       0.609       0.200       3.047    A|86:CA(ASP)=A|87:CD(PRO)
       2.981       3.590       0.609       0.200       3.043    A|58:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             4.94                A|7:C (THR)          
             4.67                A|156:N (ASP)        
             4.66                A|7:O (THR)          
             4.66                A|21:O (ILE)         
             4.59                B|156:N (ASP)        
             3.54                B|247:CD2 (LEU)      
             3.51                A|247:CD2 (LEU)      
             3.25                A|28:CG (LEU)        
             3.23                B|28:CG (LEU)        
             3.19                A|21:CG2 (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)        
            96.34                B|35:CG (GLN)        
            96.34                A|35:CG (GLN)        
            94.64                B|28:CD1 (LEU)       
            94.64                A|28:CD1 (LEU)       
            93.98                B|154:CG2 (THR)      
            93.98                A|154:CG2 (THR)      
            93.33                A|31:CD2 (LEU)       
            93.33                B|31:CD2 (LEU)       
            89.98                B|260:CG (MET)       
            89.98                A|260:CG (MET)       
            88.80                B|104:CD1 (LEU)      
            88.80                A|104:CD1 (LEU)      
            87.85                B|177:OE1 (GLN)      
            87.85                A|177:OE1 (GLN)      
            86.71                B|260:CE (MET)       
            86.71                A|260:CE (MET)       
            86.10                B|22:CG (LYS)        
            86.10                A|22:CG (LYS)        
            85.83                A|177:NE2 (GLN)      
            85.83                B|177:NE2 (GLN)      
            85.72                B|104:CD2 (LEU)      
            85.72                A|104:CD2 (LEU)      
            85.53                A|230:CE (LYS)       
            85.53                B|230:CE (LYS)       
            84.64                A|154:OG1 (THR)      
            84.64                B|154:OG1 (THR)      
            83.20                B|26:OE2 (GLU)       
            83.20                A|26:OE2 (GLU)       
            82.65                B|234:CG (LYS)       
            82.65                A|234:CG (LYS)       
            82.58                A|28:CD2 (LEU)       
            82.58                B|28:CD2 (LEU)       
            82.47                A|234:CD (LYS)       
            82.47                B|234:CD (LYS)       
            82.16                A|230:CD (LYS)       
            82.16                B|230:CD (LYS)       
            81.92                A|31:CD1 (LEU)       
            81.92                B|31:CD1 (LEU)       
            80.33                A|116:NE2 (GLN)      
            80.33                B|116:NE2 (GLN)      
            79.61                A|26:OE1 (GLU)       
            79.61                B|26:OE1 (GLU)       
            79.60                A|35:OE1 (GLN)       
            79.60                B|35:OE1 (GLN)       
            78.82                B|116:OE1 (GLN)      
            78.82                A|116:OE1 (GLN)      
            78.36                A|9:CG (ARG)         
            78.36                B|9:CG (ARG)         
            76.68                A|9:CD (ARG)         
            76.68                B|9:CD (ARG)         
            74.70                B|230:NZ (LYS)       
            74.70                A|230:NZ (LYS)       
            74.66                A|120:OD2 (ASP)      
            74.66                B|120:OD2 (ASP)      
            73.82                A|35:NE2 (GLN)       
            73.82                B|35:NE2 (GLN)       
            71.61                A|120:OD1 (ASP)      
            71.61                B|120:OD1 (ASP)      
            71.24                A|230:CG (LYS)       
            71.24                B|230:CG (LYS)       
            68.98                B|23:CE1 (TYR)       
            68.98                A|23:CE1 (TYR)       
            66.37                B|234:CE (LYS)       
            66.37                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.483
        11.7     A|186:O(HIS)        
         9.7     A|186:C(HIS)        
         8.3     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.8     A|187:N(PRO)        
         7.7     A|10:C(PRO)         
         7.5     A|186:CA(HIS)       
         7.0     A|187:CA(PRO)       
         7.0     B|215:CB(LEU)       
         7.0     A|87:C(PRO)         
         7.0     B|155:C(TRP)        
         6.4     A|109:CA(LEU)       
         6.4     A|86:N(ASP)         
         6.4     A|217:O(GLU)        
         6.4     B|10:C(PRO)         
         6.3     A|185:C(THR)        
         6.2     B|222:O(PHE)        
         6.1     A|86:O(ASP)         
         6.1     A|87:CA(PRO)        
         6.0     B|186:CA(HIS)       
         5.9     A|10:CA(PRO)        
         5.8     A|215:CD2(LEU)      
         5.8     B|215:CA(LEU)       
         5.8     A|85:C(ASN)         
         5.7     B|10:CA(PRO)        
         5.6     A|187:C(PRO)        
         5.3     A|247:CD2(LEU)      
         5.3     A|93:O(LEU)         
         5.3     A|11:C(PRO)         
         5.2     A|11:CA(PRO)        
         5.2     A|185:O(THR)        
         5.1     A|86:OD1(ASP)       
         5.1     A|186:N(HIS)        
         5.0     A|9:CA(ARG)         
         5.0     B|109:CA(LEU)       
         5.0     B|86:CA(ASP)        
         4.9     B|187:CA(PRO)       
         4.8     A|87:CB(PRO)        
         4.8     B|156:N(ASP)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.6     A|94:CB(GLU)        
         4.5     B|89:CA(GLU)        
         4.5     B|86:N(ASP)         
         4.5     B|184:CG(ARG)       
         4.5     B|46:CA(TYR)        
         4.5     A|207:CG2(ILE)      
         4.4     A|46:CA(TYR)        
         4.4     A|84:C(VAL)         
         4.4     A|93:C(LEU)         
         4.4     B|222:C(PHE)        
         4.4     B|122:CB(LYS)       
         4.3     B|85:CA(ASN)        
         4.3     A|89:CB(GLU)        
         4.3     A|11:N(PRO)         
         4.3     B|223:CB(MET)       
         4.3     B|216:CA(PRO)       
         4.2     B|186:C(HIS)        
         4.2     B|104:CA(LEU)       
         4.2     B|90:CD(PRO)        
         4.2     B|155:CA(TRP)       
         4.1     B|20:CA(LEU)        
         4.1     B|122:N(LYS)        
         4.1     B|90:C(PRO)         
         4.1     B|11:CA(PRO)        
         4.1     A|9:O(ARG)          
         4.1     B|101:CA(PRO)       
         4.1     A|86:C(ASP)         
         4.1     B|111:CA(LEU)       
         4.1     B|9:CA(ARG)         
         4.1     A|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.0     A|84:CA(VAL)        
         4.0     A|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     B|218:N(GLU)        
         4.0     B|9:O(ARG)          
         4.0     A|152:O(PRO)        
         3.9     B|87:CA(PRO)        
         3.9     B|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.9     B|152:O(PRO)        
         3.9     B|11:C(PRO)         
         3.9     B|219:CB(THR)       
         3.9     A|46:O(TYR)         
         3.9     B|178:CB(GLU)       
         3.8     A|89:O(GLU)         
         3.8     B|185:C(THR)        
         3.8     A|90:C(PRO)         
         3.8     A|114:CA(LEU)       
         3.8     A|216:CD(PRO)       
         3.8     A|154:CB(THR)       
         3.8     B|90:CA(PRO)        
         3.8     A|131:C(ASN)        
         3.7     A|131:CA(ASN)       
         3.7     A|289:CA(LEU)       
         3.7     A|90:CA(PRO)        
         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)
