 
 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      2548.37       0.540
     ANGL bond angles (degs)        6406       2.000        1.24       0.772      7632.59       1.191
     TORS split-harmonic tors       1049       0.000       22.60       1.444         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.60                  3038.04       2.896
     TRIG.onal planes (angs)         110       2.000      0.0076       0.382        32.17       0.292
     PLAN general plane (angs)       666       5.000      0.0156       0.780      2023.65       3.039
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6787.30       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5069       4.000                             30354.52
     CHIRAL (gelly semiharmon)       584       5.000                                 7.28
     SIM similarity restraint for NCS and/or TARGET                               9141.10
     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                           2.95 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   134.99 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.235  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.398       1.338      -0.060       0.019      -3.155    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.990     121.700     -13.290       2.500      -5.316    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.141     110.500     -14.641       3.000      -4.880    B|104:CD1=CG=CD2 (LEU)
      99.674     111.000      11.326       2.700       4.195    A|86:N=CA=C (ASP)
     100.663     111.000      10.337       2.700       3.829    B|218:N=CA=C (GLU)
     121.086     111.000     -10.086       2.700      -3.736    B|86:N=CA=C (ASP)
     130.804     121.700      -9.104       2.500      -3.642    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.032     111.000      -6.032       1.700      -3.548    B|104:CB=CG=CD1 (LEU)
     117.017     110.300      -6.717       1.900      -3.535    A|154:N=CA=CB (THR)
     123.407     115.300      -8.107       2.300      -3.525    B|215:CA=CB=CG (LEU)
     130.464     121.700      -8.764       2.500      -3.505    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     119.451     113.600      -5.851       1.700      -3.442    A|186:CA=CB=CG (HIS)
     130.266     121.700      -8.566       2.500      -3.426    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.228     121.700      -8.528       2.500      -3.411    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.201     121.700      -8.501       2.500      -3.400    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     120.903     112.100      -8.803       2.600      -3.386    A|87:N=CA=C (PRO)
     130.089     121.700      -8.389       2.500      -3.356    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.984     111.000       9.016       2.700       3.339    A|94:N=CA=C (GLU)
     119.965     111.000      -8.965       2.700      -3.320    B|239:N=CA=C (ASN)
     102.053     111.000       8.947       2.700       3.314    B|155:N=CA=C (TRP)
     129.971     121.700      -8.271       2.500      -3.308    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.930     111.000      -8.930       2.700      -3.307    A|239:N=CA=C (ASN)
     102.179     111.000       8.821       2.700       3.267    B|222:N=CA=C (PHE)
     119.787     111.000      -8.787       2.700      -3.254    B|292:N=CA=C (ARG)
     103.639     112.100       8.461       2.600       3.254    A|90:N=CA=C (PRO)
     116.399     110.600      -5.799       1.800      -3.222    B|156:N=CA=CB (ASP)
     129.660     121.700      -7.960       2.500      -3.184    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     104.874     110.600       5.726       1.800       3.181    A|186:N=CA=CB (HIS)
     119.577     111.000      -8.577       2.700      -3.177    A|292:N=CA=C (ARG)
     119.571     111.000      -8.571       2.700      -3.174    A|147:N=CA=C (LYS)
     129.613     121.700      -7.913       2.500      -3.165    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.508     111.000       8.492       2.700       3.145    B|223:N=CA=C (MET)
     102.675     111.000       8.325       2.700       3.083    B|46:N=CA=C (TYR)
     116.520     110.400      -6.120       2.000      -3.060    A|86:CB=CA=C (ASP)
     119.215     111.000      -8.215       2.700      -3.043    B|122:N=CA=C (LYS)
     129.272     121.700      -7.572       2.500      -3.029    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     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
       4.743      90.000      85.257      20.000       4.263    B|81:CA=CB=CG=CD1 (PHE)
       7.986      90.000      82.014      20.000       4.101    B|53:CA=CB=CG=CD1 (TRP)
       9.336      90.000      80.664      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
      10.470      90.000      79.530      20.000       3.976    A|81:CA=CB=CG=CD1 (PHE)
     119.626      60.000     -59.626      15.000      -3.975    A|22:CB=CG=CD=CE (LYS)
    -119.485     -60.000      59.485      15.000       3.966    B|234:N=CA=CB=CG (LYS)
    -120.753    -180.000     -59.247      15.000      -3.950    A|60:N=CA=CB=CG (MET)
    -121.081    -180.000     -58.919      15.000      -3.928    B|60:N=CA=CB=CG (MET)
      11.642      90.000      78.358      20.000       3.918    A|139:CA=CB=CG=CD1 (TYR)
    -121.529    -180.000     -58.471      15.000      -3.898    A|31:N=CA=CB=CG (LEU)
       1.611      60.000      58.389      15.000       3.893    B|215:N=CA=CB=CG (LEU)
      12.410      90.000      77.590      20.000       3.880    B|139:CA=CB=CG=CD1 (TYR)
    -118.120     -60.000      58.120      15.000       3.875    B|31:N=CA=CB=CG (LEU)
    -122.273    -180.000     -57.727      15.000      -3.848    B|242:N=CA=CB=CG2 (THR)
    -116.776     -60.000      56.776      15.000       3.785    A|206:CB=CG=CD=CE (LYS)
    -116.140     -60.000      56.140      15.000       3.743    A|122:CB=CG=CD=CE (LYS)
    -115.848     -60.000      55.848      15.000       3.723    B|206:CB=CG=CD=CE (LYS)
    -124.668    -180.000     -55.332      15.000      -3.689    B|275:CA=CB=CG=CD (ARG)
    -124.689    -180.000     -55.311      15.000      -3.687    A|275:CA=CB=CG=CD (ARG)
    -125.696    -180.000     -54.304      15.000      -3.620    B|287:N=CA=CB=SG (CYS)
     125.748     180.000      54.252      15.000       3.617    A|16:CG=CD=CE=NZ (LYS)
     114.058      60.000     -54.058      15.000      -3.604    A|58:CA=CB=CG=CD2 (LEU)
    -126.119    -180.000     -53.881      15.000      -3.592    B|20:N=CA=CB=CG (LEU)
     126.232     180.000      53.768      15.000       3.585    A|111:CA=CB=CG=CD2 (LEU)
     126.335     180.000      53.665      15.000       3.578    B|111:CA=CB=CG=CD2 (LEU)
    -126.499    -180.000     -53.501      15.000      -3.567    A|287:N=CA=CB=SG (CYS)
    -113.218     -60.000      53.218      15.000       3.548    B|208:N=CA=CB=CG (LEU)
    -111.812     -60.000      51.812      15.000       3.454    B|94:N=CA=CB=CG (GLU)
    -128.202    -180.000     -51.798      15.000      -3.453    B|223:N=CA=CB=CG (MET)
     129.416     180.000      50.584      15.000       3.372    B|289:CA=CB=CG=CD2 (LEU)
     129.545     180.000      50.455      15.000       3.364    A|289:CA=CB=CG=CD2 (LEU)
    -109.902     -60.000      49.902      15.000       3.327    A|122:N=CA=CB=CG (LYS)
    -130.170    -180.000     -49.830      15.000      -3.322    A|292:N=CA=CB=CG (ARG)
    -130.530    -180.000     -49.470      15.000      -3.298    B|292:N=CA=CB=CG (ARG)
     130.746     180.000      49.254      15.000       3.284    B|220:CA=CB=CG=SD (MET)
    -131.040    -180.000     -48.960      15.000      -3.264    A|12:N=CA=CB=CG (LEU)
     -11.345     -60.000     -48.655      15.000      -3.244    B|72:N=CA=CB=CG (ARG)
    -131.861    -180.000     -48.139      15.000      -3.209    B|260:N=CA=CB=CG (MET)
    -108.057     -60.000      48.057      15.000       3.204    B|41:CA=CB=CG=CD2 (LEU)
     131.993     180.000      48.007      15.000       3.200    B|104:CA=CB=CG=CD2 (LEU)
    -132.377    -180.000     -47.623      15.000      -3.175    A|7:N=CA=CB=CG2 (THR)
    -107.448     -60.000      47.448      15.000       3.163    A|41:CA=CB=CG=CD2 (LEU)
    -107.214     -60.000      47.214      15.000       3.148    A|209:N=CA=CB=CG (GLU)
    -133.640    -180.000     -46.360      15.000      -3.091    A|182:CA=CB=CG=CD2 (LEU)
    -133.886    -180.000     -46.114      15.000      -3.074    B|182:CA=CB=CG=CD2 (LEU)
    -106.017     -60.000      46.017      15.000       3.068    B|209:N=CA=CB=CG (GLU)
    -134.338    -180.000     -45.662      15.000      -3.044    B|117:N=CA=CB=CG2 (THR)
    -105.252     -60.000      45.252      15.000       3.017    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
       0.080       0.020       3.977    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       3.789    B|215:CB(LEU)=B|216:CA(PRO)
       2.896       3.590       0.694       0.200       3.470    A|111:CA=CD1 (LEU)
       2.902       3.590       0.688       0.200       3.438    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.299    A|289:CA=CD1 (LEU)
       2.803       3.460       0.657       0.200       3.286    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.278    A|58:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.262    B|31:CA=CD2 (LEU)
       2.619       3.270       0.651       0.200       3.257    A|86:O(ASP)=A|87:C(PRO)
       2.795       3.440       0.645       0.200       3.226    A|93:O(LEU)=A|94:CB(GLU)
       2.958       3.570       0.612       0.200       3.060    B|18:CA(VAL)=B|19:CD(PRO)
       2.961       3.570       0.609       0.200       3.044    A|86:CA(ASP)=A|87:CD(PRO)
       3.261       3.870       0.609       0.200       3.043    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)
             5.34                A|21:O (ILE)         
             5.29                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.45                A|21:CG2 (ILE)       
             3.41                A|21:CA (ILE)        
             3.20                A|28:CG (LEU)        
             3.19                B|28:CG (LEU)        
             3.05                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)        
            95.13                B|35:CG (GLN)        
            95.13                A|35:CG (GLN)        
            94.83                B|154:OG1 (THR)      
            94.83                A|154:OG1 (THR)      
            91.19                A|31:CD2 (LEU)       
            91.19                B|31:CD2 (LEU)       
            90.83                B|154:CG2 (THR)      
            90.83                A|154:CG2 (THR)      
            89.60                A|28:CD1 (LEU)       
            89.60                B|28:CD1 (LEU)       
            89.36                B|260:CG (MET)       
            89.36                A|260:CG (MET)       
            88.99                A|104:CD1 (LEU)      
            88.99                B|104:CD1 (LEU)      
            88.05                B|177:OE1 (GLN)      
            88.05                A|177:OE1 (GLN)      
            86.76                B|22:CG (LYS)        
            86.76                A|22:CG (LYS)        
            86.69                A|260:CE (MET)       
            86.69                B|260:CE (MET)       
            86.54                B|104:CD2 (LEU)      
            86.54                A|104:CD2 (LEU)      
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.38                A|26:OE2 (GLU)       
            85.38                B|26:OE2 (GLU)       
            83.89                A|230:CE (LYS)       
            83.89                B|230:CE (LYS)       
            82.02                B|28:CD2 (LEU)       
            82.02                A|28:CD2 (LEU)       
            80.67                A|31:CD1 (LEU)       
            80.67                B|31:CD1 (LEU)       
            80.42                A|116:NE2 (GLN)      
            80.42                B|116:NE2 (GLN)      
            80.33                A|26:OE1 (GLU)       
            80.33                B|26:OE1 (GLU)       
            79.27                B|230:CD (LYS)       
            79.27                A|230:CD (LYS)       
            78.62                A|35:OE1 (GLN)       
            78.62                B|35:OE1 (GLN)       
            77.91                B|116:OE1 (GLN)      
            77.91                A|116:OE1 (GLN)      
            75.24                A|9:CD (ARG)         
            75.24                B|9:CD (ARG)         
            75.16                A|9:CG (ARG)         
            75.16                B|9:CG (ARG)         
            74.45                A|120:OD2 (ASP)      
            74.45                B|120:OD2 (ASP)      
            73.02                A|35:NE2 (GLN)       
            73.02                B|35:NE2 (GLN)       
            72.93                A|230:NZ (LYS)       
            72.93                B|230:NZ (LYS)       
            72.21                B|120:OD1 (ASP)      
            72.21                A|120:OD1 (ASP)      
            67.49                B|23:CE1 (TYR)       
            67.49                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.377
         7.5     A|10:C(PRO)         
         7.3     A|186:CA(HIS)       
         7.2     A|86:CA(ASP)        
         7.0     B|155:C(TRP)        
         6.3     B|215:CB(LEU)       
         6.3     B|10:C(PRO)         
         6.2     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.0     B|187:CA(PRO)       
         5.9     A|10:CA(PRO)        
         5.9     A|86:O(ASP)         
         5.7     A|85:C(ASN)         
         5.6     A|187:CD(PRO)       
         5.6     A|86:N(ASP)         
         5.5     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.1     A|87:C(PRO)         
         5.1     B|86:CA(ASP)        
         5.0     A|186:CB(HIS)       
         5.0     B|186:CA(HIS)       
         5.0     A|186:O(HIS)        
         4.9     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     B|86:N(ASP)         
         4.7     A|187:N(PRO)        
         4.6     A|84:C(VAL)         
         4.6     A|90:CD(PRO)        
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.6     B|104:CD1(LEU)      
         4.5     A|89:O(GLU)         
         4.5     A|46:CA(TYR)        
         4.4     B|222:O(PHE)        
         4.4     A|87:CA(PRO)        
         4.4     A|186:C(HIS)        
         4.3     A|86:C(ASP)         
         4.3     A|9:CA(ARG)         
         4.3     B|216:CA(PRO)       
         4.3     B|186:CB(HIS)       
         4.3     B|11:CA(PRO)        
         4.3     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     B|20:CA(LEU)        
         4.2     A|89:CB(GLU)        
         4.2     B|11:C(PRO)         
         4.2     A|90:N(PRO)         
         4.1     A|89:C(GLU)         
         4.1     B|114:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     B|46:O(TYR)         
         4.1     A|94:CB(GLU)        
         4.0     B|84:C(VAL)         
         4.0     B|111:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     B|87:CA(PRO)        
         4.0     B|89:CA(GLU)        
         4.0     A|46:O(TYR)         
         4.0     B|85:CA(ASN)        
         4.0     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         3.9     A|289:CA(LEU)       
         3.9     A|90:C(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|11:N(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     A|154:CA(THR)       
         3.9     B|155:CA(TRP)       
         3.9     B|90:C(PRO)         
         3.9     B|122:N(LYS)        
         3.9     B|104:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     B|89:CB(GLU)        
         3.8     A|187:C(PRO)        
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     B|9:O(ARG)          
         3.8     B|86:C(ASP)         
         3.8     A|114:CA(LEU)       
         3.8     A|90:CA(PRO)        
         3.8     A|131:C(ASN)        
         3.7     B|90:CD(PRO)        
         3.7     A|292:CA(ARG)       
         3.7     B|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     A|99:CA(THR)        
         3.6     A|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|154:CG2(THR)      
         3.6     B|122:CA(LYS)       
         3.6     A|100:CA(PRO)       
         3.6     A|185:O(THR)        
         3.6     B|199:CA(ASN)       
         3.6     A|45:CA(THR)        
         3.6     A|9:O(ARG)          
         3.5     A|81:CD1(PHE)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
