 
 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       0.528      2633.42       0.558
     ANGL bond angles (degs)        6406       2.000        1.25       0.781      7807.86       1.219
     TORS split-harmonic tors       1049       0.000       23.30       1.489         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.30                  3183.27       3.035
     TRIG.onal planes (angs)         110       2.000      0.0087       0.435        41.59       0.378
     PLAN general plane (angs)       666       5.000      0.0159       0.797      2115.51       3.176
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6747.78       1.430
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5086       4.000                             31249.72
     CHIRAL (gelly semiharmon)       584       5.000                                 8.60
     SIM similarity restraint for NCS and/or TARGET                               9911.01
     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                           3.00 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         1.249  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.647       1.506      -0.141       0.039      -3.618    A|187:CB=CG (PRO)
       1.586       1.524      -0.062       0.020      -3.113    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.158     121.700     -13.458       2.500      -5.383    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.161     121.700     -11.461       2.500      -4.584    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.938     111.000      12.062       2.700       4.467    B|222:N=CA=C (PHE)
      99.377     111.000      11.623       2.700       4.305    B|218:N=CA=C (GLU)
      99.427     111.000      11.573       2.700       4.286    A|86:N=CA=C (ASP)
     122.532     111.600     -10.932       2.700      -4.049    B|185:CB=CA=C (THR)
     136.629     127.000      -9.629       2.400      -4.012    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     100.354     111.000      10.646       2.700       3.943    A|186:N=CA=C (HIS)
     121.554     111.000     -10.554       2.700      -3.909    B|86:N=CA=C (ASP)
     131.134     121.700      -9.434       2.500      -3.774    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.106     121.700      -9.406       2.500      -3.762    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.585     117.100     -10.485       2.800      -3.745    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.984     121.700      -9.284       2.500      -3.714    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.839     115.300      -8.539       2.300      -3.713    B|215:CA=CB=CG (LEU)
     130.858     121.700      -9.158       2.500      -3.663    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.231     111.000       9.769       2.700       3.618    B|155:N=CA=C (TRP)
     130.735     121.700      -9.035       2.500      -3.614    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.314     110.500     -10.814       3.000      -3.605    B|104:CD1=CG=CD2 (LEU)
     130.463     121.700      -8.763       2.500      -3.505    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     114.519     121.100       6.581       1.900       3.463    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.160     111.000      -9.160       2.700      -3.393    A|239:N=CA=C (ASN)
     120.153     111.000      -9.153       2.700      -3.390    B|239:N=CA=C (ASN)
     101.855     111.000       9.145       2.700       3.387    A|93:N=CA=C (LEU)
     118.695     111.700      -6.995       2.100      -3.331    A|87:CB=CA=C (PRO)
     120.546     112.100      -8.446       2.600      -3.249    A|87:N=CA=C (PRO)
     116.406     110.300      -6.106       1.900      -3.213    A|154:N=CA=CB (THR)
     120.440     113.400      -7.040       2.200      -3.200    B|178:CA=CB=CG (GLU)
     102.381     111.000       8.619       2.700       3.192    B|223:N=CA=C (MET)
     126.011     117.100      -8.911       2.800      -3.183    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.586     111.000      -8.586       2.700      -3.180    B|122:N=CA=C (LYS)
     119.580     111.000      -8.580       2.700      -3.178    A|147:N=CA=C (LYS)
     113.636     120.600       6.964       2.200       3.166    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.239     110.600      -5.639       1.800      -3.133    A|9:N=CA=CB (ARG)
     116.158     110.600      -5.558       1.800      -3.088    B|89:N=CA=CB (GLU)
     120.181     113.400      -6.781       2.200      -3.082    B|85:CA=CB=CG (ASN)
     119.315     111.000      -8.315       2.700      -3.079    B|292:N=CA=C (ARG)
     129.332     121.700      -7.632       2.500      -3.053    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.089     110.600      -5.489       1.800      -3.049    B|156:N=CA=CB (ASP)
     115.951     110.200      -5.751       1.900      -3.027    B|215:CB=CA=C (LEU)
     119.148     111.000      -8.148       2.700      -3.018    B|147:N=CA=C (LYS)
     102.864     111.000       8.136       2.700       3.013    B|46:N=CA=C (TYR)
     104.391     110.400       6.009       2.000       3.004    B|178:CB=CA=C (GLU)
     129.207     121.700      -7.507       2.500      -3.003    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.565      90.000      87.435      20.000       4.372    B|81:CA=CB=CG=CD1 (PHE)
       8.282      90.000      81.718      20.000       4.086    A|81:CA=CB=CG=CD1 (PHE)
       8.304      90.000      81.696      20.000       4.085    B|53:CA=CB=CG=CD1 (TRP)
       9.375      90.000      80.625      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.159    -180.000     -59.841      15.000      -3.989    B|60:N=CA=CB=CG (MET)
    -119.784     -60.000      59.784      15.000       3.986    A|220:N=CA=CB=CG (MET)
    -119.732     -60.000      59.732      15.000       3.982    B|58:N=CA=CB=CG (LEU)
    -119.359     -60.000      59.359      15.000       3.957    A|60:N=CA=CB=CG (MET)
     118.667      60.000     -58.667      15.000      -3.911    B|289:CA=CB=CG=CD2 (LEU)
     121.371     180.000      58.629      15.000       3.909    B|220:CA=CB=CG=SD (MET)
     118.619      60.000     -58.619      15.000      -3.908    A|289:CA=CB=CG=CD2 (LEU)
      12.375      90.000      77.625      20.000       3.881    A|139:CA=CB=CG=CD1 (TYR)
    -117.813     -60.000      57.813      15.000       3.854    A|93:CA=CB=CG=CD2 (LEU)
      12.981      90.000      77.019      20.000       3.851    B|139:CA=CB=CG=CD1 (TYR)
    -117.574     -60.000      57.574      15.000       3.838    B|208:N=CA=CB=CG (LEU)
     122.459     180.000      57.541      15.000       3.836    A|22:CB=CG=CD=CE (LYS)
    -122.495    -180.000     -57.505      15.000      -3.834    B|31:N=CA=CB=CG (LEU)
     122.800     180.000      57.200      15.000       3.813    A|94:CA=CB=CG=CD (GLU)
     116.633      60.000     -56.633      15.000      -3.776    A|122:CA=CB=CG=CD (LYS)
    -123.547    -180.000     -56.453      15.000      -3.764    B|20:N=CA=CB=CG (LEU)
    -123.950    -180.000     -56.050      15.000      -3.737    B|287:N=CA=CB=SG (CYS)
    -124.671    -180.000     -55.329      15.000      -3.689    A|31:N=CA=CB=CG (LEU)
    -125.250    -180.000     -54.750      15.000      -3.650    A|287:N=CA=CB=SG (CYS)
     125.441     180.000      54.559      15.000       3.637    B|104:CA=CB=CG=CD2 (LEU)
    -125.530    -180.000     -54.470      15.000      -3.631    A|58:N=CA=CB=CG (LEU)
    -125.838    -180.000     -54.162      15.000      -3.611    B|242:N=CA=CB=CG2 (THR)
    -127.067    -180.000     -52.933      15.000      -3.529    A|122:N=CA=CB=CG (LYS)
       7.161      60.000      52.839      15.000       3.523    B|247:N=CA=CB=CG (LEU)
     127.992     180.000      52.008      15.000       3.467    A|16:CG=CD=CE=NZ (LYS)
       8.010      60.000      51.990      15.000       3.466    B|215:N=CA=CB=CG (LEU)
    -128.027    -180.000     -51.973      15.000      -3.465    A|275:CA=CB=CG=CD (ARG)
    -128.127    -180.000     -51.873      15.000      -3.458    B|275:CA=CB=CG=CD (ARG)
     128.895     180.000      51.105      15.000       3.407    A|111:CA=CB=CG=CD2 (LEU)
    -110.880     -60.000      50.880      15.000       3.392    A|206:CB=CG=CD=CE (LYS)
    -129.326    -180.000     -50.674      15.000      -3.378    A|106:CA=CB=CG=CD (LYS)
     129.351     180.000      50.649      15.000       3.377    A|204:CA=CB=CG1=CD1 (ILE)
     129.369     180.000      50.631      15.000       3.375    B|111:CA=CB=CG=CD2 (LEU)
    -129.690    -180.000     -50.310      15.000      -3.354    B|22:CG=CD=CE=NZ (LYS)
     110.233      60.000     -50.233      15.000      -3.349    A|201:CG=CD=CE=NZ (LYS)
    -110.051     -60.000      50.051      15.000       3.337    B|206:CB=CG=CD=CE (LYS)
    -130.187    -180.000     -49.813      15.000      -3.321    B|9:N=CA=CB=CG (ARG)
     130.388     180.000      49.612      15.000       3.307    B|223:CB=CG=SD=CE (MET)
    -130.666    -180.000     -49.334      15.000      -3.289    A|289:N=CA=CB=CG (LEU)
     109.292      60.000     -49.292      15.000      -3.286    B|154:N=CA=CB=CG2 (THR)
    -130.861    -180.000     -49.139      15.000      -3.276    B|289:N=CA=CB=CG (LEU)
     108.773      60.000     -48.773      15.000      -3.252    B|201:CG=CD=CE=NZ (LYS)
      11.679      60.000      48.321      15.000       3.221    A|247:N=CA=CB=CG (LEU)
    -131.755    -180.000     -48.245      15.000      -3.216    A|186:N=CA=CB=CG (HIS)
    -131.916    -180.000     -48.084      15.000      -3.206    A|12:N=CA=CB=CG (LEU)
    -132.523    -180.000     -47.477      15.000      -3.165    B|260:N=CA=CB=CG (MET)
    -133.981    -180.000     -46.019      15.000      -3.068    B|94:N=CA=CB=CG (GLU)
    -105.891     -60.000      45.891      15.000       3.059    A|209:N=CA=CB=CG (GLU)
    -134.371    -180.000     -45.629      15.000      -3.042    A|7:N=CA=CB=CG2 (THR)
    -105.179     -60.000      45.179      15.000       3.012    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
       0.077       0.020       3.828    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.060       0.020       3.008    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
       2.462       3.270       0.808       0.200       4.039    A|185:C(THR)=A|186:O(HIS)
       3.110       3.870       0.760       0.200       3.802    B|215:CB(LEU)=B|216:CA(PRO)
       2.454       3.190       0.736       0.200       3.681    A|186:O(HIS)=A|187:CD(PRO)
       2.871       3.590       0.719       0.200       3.594    A|111:CA=CD1 (LEU)
       2.879       3.590       0.711       0.200       3.557    B|111:CA=CD1 (LEU)
       2.570       3.270       0.700       0.200       3.502    A|86:O(ASP)=A|87:C(PRO)
       2.740       3.440       0.700       0.200       3.500    B|222:O(PHE)=B|223:CB(MET)
       2.753       3.440       0.687       0.200       3.436    A|93:O(LEU)=A|94:CB(GLU)
       2.854       3.520       0.666       0.200       3.330    B|184:CG=NH1 (ARG)
       2.813       3.470       0.657       0.200       3.286    B|218:O(GLU)=B|219:CB(THR)
       2.893       3.540       0.647       0.200       3.237    B|122:CB=CE (LYS)
       2.944       3.590       0.646       0.200       3.230    B|31:CA=CD2 (LEU)
       2.947       3.590       0.643       0.200       3.215    A|289:CA=CD1 (LEU)
       2.951       3.590       0.639       0.200       3.193    B|289:CA=CD1 (LEU)
       3.241       3.880       0.639       0.200       3.193    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.975       3.590       0.615       0.200       3.076    B|104:CA=CD1 (LEU)
       2.976       3.590       0.614       0.200       3.072    A|58:CA=CD1 (LEU)
       2.957       3.570       0.613       0.200       3.063    A|86:CA(ASP)=A|87:CD(PRO)
       3.255       3.860       0.605       0.200       3.024    A|215:CD2(LEU)=A|220:CG(MET)
       2.666       3.270       0.604       0.200       3.020    A|216:C(PRO)=A|217:O(GLU)
       2.438       3.040       0.602       0.200       3.010    A|185:O(THR)=A|186:O(HIS)
 

  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)
             5.02                A|7:C (THR)          
             4.76                A|7:O (THR)          
             4.70                A|156:N (ASP)        
             4.67                A|21:O (ILE)         
             4.61                B|156:N (ASP)        
             3.30                A|21:CG2 (ILE)       
             3.18                A|28:CG (LEU)        
             3.16                B|28:CG (LEU)        
             3.02                A|21:CA (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)        
            96.26                B|35:CG (GLN)        
            96.26                A|35:CG (GLN)        
            94.24                A|28:CD1 (LEU)       
            94.24                B|28:CD1 (LEU)       
            93.96                A|154:CG2 (THR)      
            93.96                B|154:CG2 (THR)      
            93.12                A|31:CD2 (LEU)       
            93.12                B|31:CD2 (LEU)       
            89.92                A|260:CG (MET)       
            89.92                B|260:CG (MET)       
            88.81                A|104:CD1 (LEU)      
            88.81                B|104:CD1 (LEU)      
            87.86                A|177:OE1 (GLN)      
            87.86                B|177:OE1 (GLN)      
            86.72                B|260:CE (MET)       
            86.72                A|260:CE (MET)       
            86.10                B|22:CG (LYS)        
            86.10                A|22:CG (LYS)        
            85.85                B|177:NE2 (GLN)      
            85.85                A|177:NE2 (GLN)      
            85.72                B|104:CD2 (LEU)      
            85.72                A|104:CD2 (LEU)      
            85.33                A|230:CE (LYS)       
            85.33                B|230:CE (LYS)       
            84.77                A|154:OG1 (THR)      
            84.77                B|154:OG1 (THR)      
            83.22                A|26:OE2 (GLU)       
            83.22                B|26:OE2 (GLU)       
            82.60                A|28:CD2 (LEU)       
            82.60                B|28:CD2 (LEU)       
            82.59                B|234:CG (LYS)       
            82.59                A|234:CG (LYS)       
            82.16                A|230:CD (LYS)       
            82.16                B|230:CD (LYS)       
            82.03                A|31:CD1 (LEU)       
            82.03                B|31:CD1 (LEU)       
            81.72                A|234:CD (LYS)       
            81.72                B|234:CD (LYS)       
            80.69                A|116:NE2 (GLN)      
            80.69                B|116:NE2 (GLN)      
            79.64                A|26:OE1 (GLU)       
            79.64                B|26:OE1 (GLU)       
            79.50                B|35:OE1 (GLN)       
            79.50                A|35:OE1 (GLN)       
            79.05                B|116:OE1 (GLN)      
            79.05                A|116:OE1 (GLN)      
            78.32                A|9:CG (ARG)         
            78.32                B|9:CG (ARG)         
            76.51                A|9:CD (ARG)         
            76.51                B|9:CD (ARG)         
            74.87                B|120:OD2 (ASP)      
            74.87                A|120:OD2 (ASP)      
            74.61                B|230:NZ (LYS)       
            74.61                A|230:NZ (LYS)       
            73.81                B|35:NE2 (GLN)       
            73.81                A|35:NE2 (GLN)       
            71.96                A|120:OD1 (ASP)      
            71.96                B|120:OD1 (ASP)      
            71.39                B|230:CG (LYS)       
            71.39                A|230:CG (LYS)       
            68.95                B|23:CE1 (TYR)       
            68.95                A|23:CE1 (TYR)       
            66.29                B|234:CE (LYS)       
            66.29                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.468
        11.6     A|186:O(HIS)        
         9.5     A|186:C(HIS)        
         8.2     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.7     A|187:N(PRO)        
         7.5     A|10:C(PRO)         
         7.4     A|186:CA(HIS)       
         7.4     A|87:C(PRO)         
         7.0     B|155:C(TRP)        
         7.0     B|215:CB(LEU)       
         6.9     A|187:CA(PRO)       
         6.4     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.4     A|87:CA(PRO)        
         6.3     B|10:C(PRO)         
         6.3     A|185:C(THR)        
         6.3     A|217:O(GLU)        
         6.2     A|86:O(ASP)         
         6.1     B|222:O(PHE)        
         5.9     A|10:CA(PRO)        
         5.9     A|85:C(ASN)         
         5.7     B|215:CA(LEU)       
         5.7     B|186:CA(HIS)       
         5.7     A|247:CD2(LEU)      
         5.6     A|215:CD2(LEU)      
         5.6     B|10:CA(PRO)        
         5.5     A|187:C(PRO)        
         5.3     A|11:CA(PRO)        
         5.2     A|11:C(PRO)         
         5.2     A|93:O(LEU)         
         5.2     A|185:O(THR)        
         5.1     A|86:OD1(ASP)       
         5.1     B|109:CA(LEU)       
         5.0     B|187:CA(PRO)       
         5.0     A|9:CA(ARG)         
         4.9     B|86:CA(ASP)        
         4.9     A|186:N(HIS)        
         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     B|86:N(ASP)         
         4.6     A|94:CB(GLU)        
         4.6     B|89:CA(GLU)        
         4.5     B|46:CA(TYR)        
         4.5     A|93:C(LEU)         
         4.4     A|207:CG2(ILE)      
         4.4     A|46:CA(TYR)        
         4.4     B|216:CA(PRO)       
         4.4     A|84:C(VAL)         
         4.4     B|184:CG(ARG)       
         4.3     B|122:CB(LYS)       
         4.3     A|89:CB(GLU)        
         4.3     B|222:C(PHE)        
         4.3     B|223:CB(MET)       
         4.3     B|186:C(HIS)        
         4.2     A|11:N(PRO)         
         4.2     B|85:CA(ASN)        
         4.2     B|104:CA(LEU)       
         4.2     B|11:CA(PRO)        
         4.2     B|155:CA(TRP)       
         4.1     B|9:CA(ARG)         
         4.1     B|20:CA(LEU)        
         4.1     B|122:N(LYS)        
         4.1     B|101:CA(PRO)       
         4.1     B|87:CA(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.0     B|90:C(PRO)         
         4.0     B|187:N(PRO)        
         4.0     A|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     B|90:CD(PRO)        
         4.0     B|218:N(GLU)        
         4.0     A|86:C(ASP)         
         4.0     B|9:O(ARG)          
         4.0     A|152:O(PRO)        
         4.0     B|84:C(VAL)         
         3.9     B|46:O(TYR)         
         3.9     B|152:O(PRO)        
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.9     A|89:O(GLU)         
         3.9     B|219:CB(THR)       
         3.9     B|11:C(PRO)         
         3.9     B|178:CB(GLU)       
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.8     A|289:CA(LEU)       
         3.8     A|216:CD(PRO)       
         3.8     B|90:CA(PRO)        
         3.7     A|131:CA(ASN)       
         3.7     B|185:C(THR)        
         3.7     B|122:CA(LYS)       
         3.7     B|289:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
