 
 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       0.522      2575.48       0.546
     ANGL bond angles (degs)        6406       2.000        1.24       0.775      7692.43       1.201
     TORS split-harmonic tors       1049       0.000       22.50       1.438         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.50                  3010.06       2.869
     TRIG.onal planes (angs)         110       2.000      0.0074       0.371        30.33       0.276
     PLAN general plane (angs)       666       5.000      0.0156       0.782      2036.96       3.059
     BCORrelations (angs*2)         4718      20.000       1.574       0.269      6804.68       1.442
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5050       4.000                             30284.48
     CHIRAL (gelly semiharmon)       584       5.000                                 6.76
     SIM similarity restraint for NCS and/or TARGET                               9048.47
     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:         2 bond angles.  Worst is     5.4 sigs   126.78 degs B|104:CD1=CG=CD2 (LEU)

 Weighted rms      0.0102         1.240  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.400       1.338      -0.062       0.019      -3.255    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     126.781     110.500     -16.281       3.000      -5.427    B|104:CD1=CG=CD2 (LEU)
     135.042     121.700     -13.342       2.500      -5.337    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.806     111.000      11.194       2.700       4.146    A|86:N=CA=C (ASP)
     100.514     111.000      10.486       2.700       3.884    B|218:N=CA=C (GLU)
     117.447     111.000      -6.447       1.700      -3.792    B|104:CB=CG=CD1 (LEU)
     121.072     111.000     -10.072       2.700      -3.730    B|86:N=CA=C (ASP)
     117.307     110.300      -7.007       1.900      -3.688    A|154:N=CA=CB (THR)
     103.983     110.600       6.617       1.800       3.676    A|186:N=CA=CB (HIS)
     119.734     113.600      -6.134       1.700      -3.608    A|186:CA=CB=CG (HIS)
     130.699     121.700      -8.999       2.500      -3.599    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.432     115.300      -8.132       2.300      -3.536    B|215:CA=CB=CG (LEU)
     130.464     121.700      -8.764       2.500      -3.506    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.190     121.700      -8.490       2.500      -3.396    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.105     121.700      -8.405       2.500      -3.362    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.004     121.700      -8.304       2.500      -3.322    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     129.974     121.700      -8.274       2.500      -3.309    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     119.897     111.000      -8.897       2.700      -3.295    A|239:N=CA=C (ASN)
     119.877     111.000      -8.877       2.700      -3.288    B|239:N=CA=C (ASN)
     116.475     110.600      -5.875       1.800      -3.264    B|156:N=CA=CB (ASP)
     129.832     121.700      -8.132       2.500      -3.253    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     102.220     111.000       8.780       2.700       3.252    B|155:N=CA=C (TRP)
     119.772     111.000      -8.772       2.700      -3.249    B|292:N=CA=C (ARG)
     129.794     121.700      -8.094       2.500      -3.238    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     129.747     121.700      -8.047       2.500      -3.219    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.330     111.000       8.670       2.700       3.211    B|223:N=CA=C (MET)
     120.413     112.100      -8.313       2.600      -3.197    A|87:N=CA=C (PRO)
     119.630     111.000      -8.630       2.700      -3.196    A|292:N=CA=C (ARG)
     129.688     121.700      -7.988       2.500      -3.195    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.528     111.000      -8.528       2.700      -3.159    A|147:N=CA=C (LYS)
     102.569     111.000       8.431       2.700       3.123    A|94:N=CA=C (GLU)
     102.750     111.000       8.250       2.700       3.055    B|46:N=CA=C (TYR)
     116.508     110.400      -6.108       2.000      -3.054    A|86:CB=CA=C (ASP)
     103.430     111.600       8.170       2.700       3.026    A|45:CB=CA=C (THR)
     102.869     111.000       8.131       2.700       3.012    B|222:N=CA=C (PHE)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.281      90.000      85.719      20.000       4.286    B|81:CA=CB=CG=CD1 (PHE)
       8.177      90.000      81.823      20.000       4.091    B|53:CA=CB=CG=CD1 (TRP)
       9.289      90.000      80.711      20.000       4.036    A|53:CA=CB=CG=CD1 (TRP)
    -119.728     -60.000      59.728      15.000       3.982    A|31:N=CA=CB=CG (LEU)
      10.768      90.000      79.232      20.000       3.962    A|81:CA=CB=CG=CD1 (PHE)
    -119.255     -60.000      59.255      15.000       3.950    A|122:CB=CG=CD=CE (LYS)
    -120.808    -180.000     -59.192      15.000      -3.946    B|223:N=CA=CB=CG (MET)
       1.010      60.000      58.990      15.000       3.933    B|215:N=CA=CB=CG (LEU)
      11.766      90.000      78.234      20.000       3.912    A|139:CA=CB=CG=CD1 (TYR)
    -118.498     -60.000      58.498      15.000       3.900    B|31:N=CA=CB=CG (LEU)
    -121.692    -180.000     -58.308      15.000      -3.887    A|60:N=CA=CB=CG (MET)
      12.546      90.000      77.454      20.000       3.873    B|139:CA=CB=CG=CD1 (TYR)
    -117.956     -60.000      57.956      15.000       3.864    A|206:CB=CG=CD=CE (LYS)
    -122.122    -180.000     -57.878      15.000      -3.859    B|60:N=CA=CB=CG (MET)
    -122.132    -180.000     -57.868      15.000      -3.858    B|242:N=CA=CB=CG2 (THR)
     117.299      60.000     -57.299      15.000      -3.820    A|22:CB=CG=CD=CE (LYS)
    -117.248     -60.000      57.248      15.000       3.817    B|206:CB=CG=CD=CE (LYS)
     123.856     180.000      56.144      15.000       3.743    A|16:CG=CD=CE=NZ (LYS)
    -124.461    -180.000     -55.539      15.000      -3.703    A|275:CA=CB=CG=CD (ARG)
    -124.503    -180.000     -55.497      15.000      -3.700    B|275:CA=CB=CG=CD (ARG)
     114.912      60.000     -54.912      15.000      -3.661    A|58:CA=CB=CG=CD2 (LEU)
     125.381     180.000      54.619      15.000       3.641    A|111:CA=CB=CG=CD2 (LEU)
    -125.520    -180.000     -54.480      15.000      -3.632    B|287:N=CA=CB=SG (CYS)
     125.809     180.000      54.191      15.000       3.613    B|111:CA=CB=CG=CD2 (LEU)
    -126.134    -180.000     -53.866      15.000      -3.591    A|287:N=CA=CB=SG (CYS)
    -126.193    -180.000     -53.807      15.000      -3.587    B|20:N=CA=CB=CG (LEU)
    -112.426     -60.000      52.426      15.000       3.495    B|208:N=CA=CB=CG (LEU)
    -128.467    -180.000     -51.533      15.000      -3.436    B|234:N=CA=CB=CG (LYS)
    -129.057    -180.000     -50.943      15.000      -3.396    A|292:N=CA=CB=CG (ARG)
    -129.394    -180.000     -50.606      15.000      -3.374    B|292:N=CA=CB=CG (ARG)
    -109.710     -60.000      49.710      15.000       3.314    B|41:CA=CB=CG=CD2 (LEU)
    -109.236     -60.000      49.236      15.000       3.282    A|41:CA=CB=CG=CD2 (LEU)
    -130.830    -180.000     -49.170      15.000      -3.278    A|242:N=CA=CB=CG2 (THR)
     -11.154     -60.000     -48.846      15.000      -3.256    B|72:N=CA=CB=CG (ARG)
     131.466     180.000      48.534      15.000       3.236    A|289:CA=CB=CG=CD2 (LEU)
     131.497     180.000      48.503      15.000       3.234    B|289:CA=CB=CG=CD2 (LEU)
    -131.883    -180.000     -48.117      15.000      -3.208    A|12:N=CA=CB=CG (LEU)
    -131.987    -180.000     -48.013      15.000      -3.201    B|260:N=CA=CB=CG (MET)
    -107.707     -60.000      47.707      15.000       3.180    A|209:N=CA=CB=CG (GLU)
    -107.233     -60.000      47.233      15.000       3.149    A|122:N=CA=CB=CG (LYS)
     132.768     180.000      47.232      15.000       3.149    B|220:CA=CB=CG=SD (MET)
    -106.960     -60.000      46.960      15.000       3.131    B|94:N=CA=CB=CG (GLU)
    -133.399    -180.000     -46.601      15.000      -3.107    A|182:CA=CB=CG=CD2 (LEU)
    -133.467    -180.000     -46.533      15.000      -3.102    A|7:N=CA=CB=CG2 (THR)
    -106.159     -60.000      46.159      15.000       3.077    B|209:N=CA=CB=CG (GLU)
    -133.859    -180.000     -46.141      15.000      -3.076    B|117:N=CA=CB=CG2 (THR)
    -133.989    -180.000     -46.011      15.000      -3.067    B|182:CA=CB=CG=CD2 (LEU)
    -134.131    -180.000     -45.869      15.000      -3.058    B|245:N=CA=CB=CG (GLN)
     134.224     180.000      45.776      15.000       3.052    A|201:CA=CB=CG=CD (LYS)
     134.271     180.000      45.729      15.000       3.049    B|104:CA=CB=CG=CD2 (LEU)
     134.355     180.000      45.645      15.000       3.043    A|22:CG=CD=CE=NZ (LYS)
    -105.148     -60.000      45.148      15.000       3.010    A|161:CA=CB=CG=CD (LYS)
    -105.081     -60.000      45.081      15.000       3.005    B|161:CA=CB=CG=CD (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.080       0.020       4.016    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
       3.132       3.870       0.738       0.200       3.691    B|215:CB(LEU)=B|216:CA(PRO)
       2.903       3.590       0.687       0.200       3.434    A|111:CA=CD1 (LEU)
       2.910       3.590       0.680       0.200       3.398    B|111:CA=CD1 (LEU)
       2.932       3.590       0.658       0.200       3.289    A|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.274    B|289:CA=CD1 (LEU)
       2.616       3.270       0.654       0.200       3.272    A|86:O(ASP)=A|87:C(PRO)
       2.938       3.590       0.652       0.200       3.261    B|31:CA=CD2 (LEU)
       2.946       3.590       0.644       0.200       3.218    A|58:CA=CD1 (LEU)
       2.815       3.440       0.625       0.200       3.125    A|93:O(LEU)=A|94:CB(GLU)
       3.248       3.870       0.622       0.200       3.110    B|186:CB(HIS)=B|187:CA(PRO)
       2.951       3.570       0.619       0.200       3.094    A|86:CA(ASP)=A|87:CD(PRO)
       2.849       3.460       0.611       0.200       3.053    B|24:O(PHE)=B|28:CD2(LEU)
       2.966       3.570       0.604       0.200       3.021    B|18:CA(VAL)=B|19:CD(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)
             5.22                A|21:O (ILE)         
             4.92                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.99                A|21:CG2 (ILE)       
             3.62                A|21:CA (ILE)        
             3.54                A|28:CG (LEU)        
             3.53                B|28:CG (LEU)        
             3.31                A|21:C (ILE)         
             3.09                A|84:CA (VAL)        
             3.05                B|84:CA (VAL)        
             3.05                A|169:OH (TYR)       
             3.03                B|169:OH (TYR)       
 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)        
            94.96                A|154:OG1 (THR)      
            94.96                B|154:OG1 (THR)      
            94.78                A|35:CG (GLN)        
            94.78                B|35:CG (GLN)        
            90.77                B|31:CD2 (LEU)       
            90.77                A|31:CD2 (LEU)       
            90.37                A|154:CG2 (THR)      
            90.37                B|154:CG2 (THR)      
            89.38                A|260:CG (MET)       
            89.38                B|260:CG (MET)       
            88.82                A|104:CD1 (LEU)      
            88.82                B|104:CD1 (LEU)      
            88.17                B|28:CD1 (LEU)       
            88.17                A|28:CD1 (LEU)       
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            86.71                B|22:CG (LYS)        
            86.71                A|22:CG (LYS)        
            86.66                A|260:CE (MET)       
            86.66                B|260:CE (MET)       
            86.53                A|104:CD2 (LEU)      
            86.53                B|104:CD2 (LEU)      
            86.19                A|177:NE2 (GLN)      
            86.19                B|177:NE2 (GLN)      
            85.56                A|26:OE2 (GLU)       
            85.56                B|26:OE2 (GLU)       
            83.21                B|230:CE (LYS)       
            83.21                A|230:CE (LYS)       
            82.89                A|28:CD2 (LEU)       
            82.89                B|28:CD2 (LEU)       
            80.81                B|26:OE1 (GLU)       
            80.81                A|26:OE1 (GLU)       
            80.33                B|116:NE2 (GLN)      
            80.33                A|116:NE2 (GLN)      
            80.32                B|31:CD1 (LEU)       
            80.32                A|31:CD1 (LEU)       
            78.09                B|35:OE1 (GLN)       
            78.09                A|35:OE1 (GLN)       
            77.89                B|116:OE1 (GLN)      
            77.89                A|116:OE1 (GLN)      
            76.67                A|230:CD (LYS)       
            76.67                B|230:CD (LYS)       
            75.85                A|9:CD (ARG)         
            75.85                B|9:CD (ARG)         
            74.96                A|9:CG (ARG)         
            74.96                B|9:CG (ARG)         
            74.60                B|120:OD2 (ASP)      
            74.60                A|120:OD2 (ASP)      
            73.25                A|35:NE2 (GLN)       
            73.25                B|35:NE2 (GLN)       
            72.13                B|230:NZ (LYS)       
            72.13                A|230:NZ (LYS)       
            72.04                A|120:OD1 (ASP)      
            72.04                B|120:OD1 (ASP)      
            67.78                B|23:CE1 (TYR)       
            67.78                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.379
         7.9     A|186:CA(HIS)       
         7.6     A|10:C(PRO)         
         7.2     A|86:CA(ASP)        
         7.1     B|155:C(TRP)        
         6.2     A|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.1     B|215:CB(LEU)       
         6.1     B|187:CA(PRO)       
         5.9     A|10:CA(PRO)        
         5.8     A|186:CB(HIS)       
         5.8     B|10:C(PRO)         
         5.7     A|86:O(ASP)         
         5.7     A|85:C(ASN)         
         5.7     B|215:CA(LEU)       
         5.7     A|187:CD(PRO)       
         5.6     A|86:N(ASP)         
         5.3     B|86:CA(ASP)        
         5.3     B|109:CA(LEU)       
         5.1     A|87:C(PRO)         
         5.1     B|186:CA(HIS)       
         5.0     A|93:O(LEU)         
         5.0     B|10:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     A|84:C(VAL)         
         4.8     A|11:CA(PRO)        
         4.8     B|156:CA(ASP)       
         4.8     B|104:CD1(LEU)      
         4.7     A|186:O(HIS)        
         4.6     A|187:N(PRO)        
         4.5     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     B|186:CB(HIS)       
         4.4     A|93:C(LEU)         
         4.4     A|90:CD(PRO)        
         4.4     A|89:O(GLU)         
         4.3     B|20:CA(LEU)        
         4.3     A|87:CA(PRO)        
         4.3     A|186:C(HIS)        
         4.3     A|9:CA(ARG)         
         4.3     B|12:CA(LEU)        
         4.3     B|11:C(PRO)         
         4.2     B|11:CA(PRO)        
         4.2     B|222:O(PHE)        
         4.2     A|86:C(ASP)         
         4.1     B|114:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     A|89:CA(GLU)        
         4.1     A|89:CB(GLU)        
         4.1     A|89:C(GLU)         
         4.1     A|84:CA(VAL)        
         4.1     B|216:CA(PRO)       
         4.1     B|46:O(TYR)         
         4.1     A|11:N(PRO)         
         4.0     B|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     A|90:N(PRO)         
         4.0     B|111:CA(LEU)       
         4.0     B|89:CA(GLU)        
         4.0     A|81:CA(PHE)        
         4.0     A|289:CA(LEU)       
         4.0     A|154:CA(THR)       
         4.0     B|85:CA(ASN)        
         4.0     A|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         3.9     A|111:CA(LEU)       
         3.9     A|94:CB(GLU)        
         3.9     B|289:CA(LEU)       
         3.9     B|89:CB(GLU)        
         3.9     B|90:C(PRO)         
         3.9     A|58:CA(LEU)        
         3.8     A|185:C(THR)        
         3.8     B|104:CG(LEU)       
         3.8     A|292:C(ARG)        
         3.8     A|131:CA(ASN)       
         3.8     B|292:C(ARG)        
         3.8     B|87:CA(PRO)        
         3.8     A|185:O(THR)        
         3.8     A|90:C(PRO)         
         3.8     B|122:N(LYS)        
         3.8     B|154:CG2(THR)      
         3.8     A|114:CA(LEU)       
         3.8     A|90:CA(PRO)        
         3.7     B|86:C(ASP)         
         3.7     A|131:C(ASN)        
         3.7     B|90:CD(PRO)        
         3.7     A|292:CA(ARG)       
         3.7     B|9:O(ARG)          
         3.7     B|292:CA(ARG)       
         3.7     A|199:CA(ASN)       
         3.7     B|199:CA(ASN)       
         3.6     B|178:CB(GLU)       
         3.6     A|100:CA(PRO)       
         3.6     A|99:CA(THR)        
         3.6     B|104:CA(LEU)       
         3.6     B|139:CD1(TYR)      
         3.6     B|218:N(GLU)        
         3.6     B|186:C(HIS)        
         3.6     A|187:C(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
