 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.547      2820.91       0.598
     ANGL bond angles (degs)        6406       2.000        1.30       0.810      8406.14       1.312
     TORS split-harmonic tors       1049       0.000       23.18       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.18                  3173.25       3.025
     TRIG.onal planes (angs)         110       2.000      0.0087       0.435        41.55       0.378
     PLAN general plane (angs)       666       5.000      0.0169       0.846      2381.26       3.575
     BCORrelations (angs*2)         4718      20.000       1.597       0.272      7006.21       1.485
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5136       4.000                             32920.12
     CHIRAL (gelly semiharmon)       584       5.000                                24.26
     SIM similarity restraint for NCS and/or TARGET                               6080.39
     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                           3.13 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.7 sigs     1.73 Angs A|187:CB=CG (PRO)
 WARNING:         5 bond angles.  Worst is     6.4 sigs    93.81 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.1 sigs     0.10 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD

 Weighted rms      0.0107         1.296  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.730       1.506      -0.224       0.039      -5.742    A|187:CB=CG (PRO)
       1.418       1.336      -0.082       0.023      -3.576    A|185:C(THR)=A|186:N(HIS)
       1.616       1.525      -0.091       0.026      -3.500    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.806     111.000      17.194       2.700       6.368    A|186:N=CA=C (HIS)
     136.302     121.700     -14.602       2.500      -5.841    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.656     111.000      14.344       2.700       5.313    B|218:N=CA=C (GLU)
     134.904     121.700     -13.204       2.500      -5.281    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.949     111.000      14.051       2.700       5.204    B|222:N=CA=C (PHE)
      98.536     111.000      12.464       2.700       4.616    A|86:N=CA=C (ASP)
     129.671     117.100     -12.571       2.800      -4.490    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.587     112.100     -11.487       2.600      -4.418    A|87:N=CA=C (PRO)
     132.598     121.700     -10.898       2.500      -4.359    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     128.985     117.100     -11.885       2.800      -4.245    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     122.368     111.000     -11.368       2.700      -4.211    B|86:N=CA=C (ASP)
     136.768     127.000      -9.768       2.400      -4.070    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.734     121.700     -10.034       2.500      -4.014    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     100.283     111.000      10.717       2.700       3.969    B|155:N=CA=C (TRP)
     131.166     121.700      -9.466       2.500      -3.786    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.188     111.000     -10.188       2.700      -3.773    B|122:N=CA=C (LYS)
     131.024     121.700      -9.324       2.500      -3.730    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     127.533     117.100     -10.433       2.800      -3.726    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     102.419     112.100       9.681       2.600       3.723    A|216:N=CA=C (PRO)
     114.141     121.100       6.959       1.900       3.663    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.140     110.500     -10.640       3.000      -3.547    B|104:CD1=CG=CD2 (LEU)
     123.447     115.300      -8.147       2.300      -3.542    B|215:CA=CB=CG (LEU)
     120.541     111.000      -9.541       2.700      -3.534    B|186:N=CA=C (HIS)
     130.438     121.700      -8.738       2.500      -3.495    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.339     111.000      -9.339       2.700      -3.459    A|147:N=CA=C (LYS)
     113.034     120.600       7.566       2.200       3.439    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     117.067     110.400      -6.667       2.000      -3.334    B|217:CB=CA=C (GLU)
     130.031     121.700      -8.331       2.500      -3.332    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.632     113.400      -7.232       2.200      -3.287    B|178:CA=CB=CG (GLU)
     126.273     117.100      -9.173       2.800      -3.276    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     102.167     111.000       8.833       2.700       3.272    A|93:N=CA=C (LEU)
     119.793     111.000      -8.793       2.700      -3.257    B|239:N=CA=C (ASN)
     119.787     111.000      -8.787       2.700      -3.255    A|239:N=CA=C (ASN)
     116.432     110.600      -5.832       1.800      -3.240    A|9:N=CA=CB (ARG)
     121.099     113.100      -7.999       2.500      -3.200    B|88:N=CA=C (GLY)
     113.412     120.100       6.688       2.100       3.185    B|9:CA=C=O (ARG)
     129.643     121.700      -7.943       2.500      -3.177    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     120.390     113.400      -6.990       2.200      -3.177    B|85:CA=CB=CG (ASN)
     116.215     110.200      -6.015       1.900      -3.166    B|215:CB=CA=C (LEU)
     119.531     111.000      -8.531       2.700      -3.160    B|147:N=CA=C (LYS)
     123.974     119.300      -4.674       1.500      -3.116    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     129.483     121.700      -7.783       2.500      -3.113    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     107.351     111.700       4.349       1.400       3.106    B|90:CA=N=CD (PRO)
     116.198     110.300      -5.898       1.900      -3.104    A|154:N=CA=CB (THR)
     104.376     110.400       6.024       2.000       3.012    B|178:CB=CA=C (GLU)
     119.114     111.000      -8.114       2.700      -3.005    B|215:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.972      90.000      87.028      20.000       4.351    B|81:CA=CB=CG=CD1 (PHE)
       8.590      90.000      81.410      20.000       4.071    B|53:CA=CB=CG=CD1 (TRP)
       8.595      90.000      81.405      20.000       4.070    A|81:CA=CB=CG=CD1 (PHE)
       9.214      90.000      80.786      20.000       4.039    A|53:CA=CB=CG=CD1 (TRP)
     120.718     180.000      59.282      15.000       3.952    B|220:CA=CB=CG=SD (MET)
     121.269     180.000      58.731      15.000       3.915    B|217:CA=CB=CG=CD (GLU)
      12.038      90.000      77.962      20.000       3.898    A|139:CA=CB=CG=CD1 (TYR)
      12.565      90.000      77.435      20.000       3.872    B|139:CA=CB=CG=CD1 (TYR)
    -117.347     -60.000      57.347      15.000       3.823    A|220:N=CA=CB=CG (MET)
    -122.969    -180.000     -57.031      15.000      -3.802    A|60:N=CA=CB=CG (MET)
    -123.055    -180.000     -56.945      15.000      -3.796    B|287:N=CA=CB=SG (CYS)
    -123.650    -180.000     -56.350      15.000      -3.757    B|22:CG=CD=CE=NZ (LYS)
    -123.654    -180.000     -56.346      15.000      -3.756    B|60:N=CA=CB=CG (MET)
    -123.672    -180.000     -56.328      15.000      -3.755    A|287:N=CA=CB=SG (CYS)
    -115.562     -60.000      55.562      15.000       3.704    A|230:N=CA=CB=CG (LYS)
    -124.903    -180.000     -55.097      15.000      -3.673    A|106:CA=CB=CG=CD (LYS)
     125.219     180.000      54.781      15.000       3.652    B|104:CA=CB=CG=CD2 (LEU)
    -125.239    -180.000     -54.761      15.000      -3.651    B|184:CB=CG=CD=NE (ARG)
     114.583      60.000     -54.583      15.000      -3.639    B|289:CA=CB=CG=CD2 (LEU)
       5.732      60.000      54.268      15.000       3.618    B|12:CA=CB=CG=CD2 (LEU)
    -125.735    -180.000     -54.265      15.000      -3.618    B|208:N=CA=CB=CG (LEU)
     114.258      60.000     -54.258      15.000      -3.617    A|289:CA=CB=CG=CD2 (LEU)
     125.796     180.000      54.204      15.000       3.614    A|122:CA=CB=CG=CD (LYS)
    -113.622     -60.000      53.622      15.000       3.575    A|93:CA=CB=CG=CD2 (LEU)
    -113.503     -60.000      53.503      15.000       3.567    A|206:CB=CG=CD=CE (LYS)
    -126.678    -180.000     -53.322      15.000      -3.555    A|289:N=CA=CB=CG (LEU)
    -127.042    -180.000     -52.958      15.000      -3.531    B|242:N=CA=CB=CG2 (THR)
    -127.061    -180.000     -52.939      15.000      -3.529    B|289:N=CA=CB=CG (LEU)
    -112.872     -60.000      52.872      15.000       3.525    B|206:CB=CG=CD=CE (LYS)
     112.030      60.000     -52.030      15.000      -3.469    B|154:N=CA=CB=CG2 (THR)
     128.779     180.000      51.221      15.000       3.415    A|111:CA=CB=CG=CD2 (LEU)
     129.236     180.000      50.764      15.000       3.384    B|111:CA=CB=CG=CD2 (LEU)
     129.543     180.000      50.457      15.000       3.364    B|217:N=CA=CB=CG (GLU)
     129.859     180.000      50.141      15.000       3.343    A|204:CA=CB=CG1=CD1 (ILE)
     130.044     180.000      49.956      15.000       3.330    A|16:CG=CD=CE=NZ (LYS)
     109.912      60.000     -49.912      15.000      -3.327    A|234:CG=CD=CE=NZ (LYS)
     130.114     180.000      49.886      15.000       3.326    A|94:CA=CB=CG=CD (GLU)
    -130.326    -180.000     -49.674      15.000      -3.312    A|275:CA=CB=CG=CD (ARG)
    -130.473    -180.000     -49.527      15.000      -3.302    B|275:CA=CB=CG=CD (ARG)
    -130.512    -180.000     -49.488      15.000      -3.299    B|9:N=CA=CB=CG (ARG)
    -109.061     -60.000      49.061      15.000       3.271    A|184:CB=CG=CD=NE (ARG)
    -108.721     -60.000      48.721      15.000       3.248    B|181:N=CA=CB=CG (GLU)
    -131.316    -180.000     -48.684      15.000      -3.246    B|20:N=CA=CB=CG (LEU)
      11.371      60.000      48.629      15.000       3.242    B|215:N=CA=CB=CG (LEU)
    -131.688    -180.000     -48.312      15.000      -3.221    A|12:N=CA=CB=CG (LEU)
    -132.937    -180.000     -47.063      15.000      -3.138    A|186:N=CA=CB=CG (HIS)
    -106.696     -60.000      46.696      15.000       3.113    B|31:N=CA=CB=CG (LEU)
    -133.681    -180.000     -46.319      15.000      -3.088    B|260:N=CA=CB=CG (MET)
    -133.692    -180.000     -46.308      15.000      -3.087    A|184:N=CA=CB=CG (ARG)
    -106.198     -60.000      46.198      15.000       3.080    A|181:N=CA=CB=CG (GLU)
    -151.300     -90.000      61.300      20.000       3.065    A|186:CA=CB=CG=ND1 (HIS)
    -134.524    -180.000     -45.476      15.000      -3.032    A|122:N=CA=CB=CG (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.103       0.020       5.132    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.060       0.020       3.005    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.302       3.270       0.968       0.200       4.841    A|185:C(THR)=A|186:O(HIS)
       2.937       3.860       0.923       0.200       4.615    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.040       3.880       0.840       0.200       4.201    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.045       3.860       0.815       0.200       4.077    A|215:CD2(LEU)=A|220:CG(MET)
       2.626       3.440       0.814       0.200       4.070    B|222:O(PHE)=B|223:CB(MET)
       2.707       3.520       0.813       0.200       4.063    B|184:CG=NH1 (ARG)
       3.072       3.870       0.798       0.200       3.992    B|215:CB(LEU)=B|216:CA(PRO)
       3.078       3.840       0.762       0.200       3.811    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.429       3.190       0.761       0.200       3.807    A|186:O(HIS)=A|187:CD(PRO)
       2.839       3.590       0.751       0.200       3.755    A|111:CA=CD1 (LEU)
       2.843       3.590       0.747       0.200       3.735    B|111:CA=CD1 (LEU)
       2.302       3.040       0.738       0.200       3.688    A|216:O(PRO)=A|217:O(GLU)
       3.084       3.820       0.736       0.200       3.680    A|215:CD2(LEU)=A|220:SD(MET)
       2.318       3.040       0.722       0.200       3.608    B|185:O(THR)=B|186:O(HIS)
       2.840       3.550       0.710       0.200       3.552    B|86:N(ASP)=B|87:CA(PRO)
       2.733       3.440       0.707       0.200       3.533    A|93:O(LEU)=A|94:CB(GLU)
       2.843       3.540       0.697       0.200       3.486    B|122:CB=CE (LYS)
       2.785       3.470       0.685       0.200       3.425    B|218:O(GLU)=B|219:CB(THR)
       2.587       3.270       0.683       0.200       3.417    A|216:C(PRO)=A|217:O(GLU)
       2.778       3.460       0.682       0.200       3.410    B|185:O=CG2 (THR)
       2.895       3.570       0.675       0.200       3.375    B|18:CA(VAL)=B|19:CD(PRO)
       2.923       3.590       0.667       0.200       3.337    B|31:CA=CD2 (LEU)
       2.272       2.920       0.648       0.200       3.242    A|186:N=O (HIS)
       2.923       3.570       0.647       0.200       3.235    A|86:CA(ASP)=A|87:CD(PRO)
       2.744       3.390       0.646       0.200       3.231    B|57:C=CG2 (ILE)
       2.944       3.590       0.646       0.200       3.231    A|289:CA=CD1 (LEU)
       2.630       3.270       0.640       0.200       3.199    A|217:O(GLU)=A|218:C(GLU)
       2.952       3.590       0.638       0.200       3.190    B|289:CA=CD1 (LEU)
       2.633       3.270       0.637       0.200       3.187    A|91:O(SER)=A|92:C(GLY)
       2.955       3.590       0.635       0.200       3.176    A|247:CA=CD2 (LEU)
       3.246       3.880       0.634       0.200       3.168    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.187       2.820       0.633       0.200       3.163    A|217:O(GLU)=A|219:N(THR)
       2.638       3.270       0.632       0.200       3.161    B|9:O(ARG)=B|10:C(PRO)
       2.409       3.040       0.631       0.200       3.155    B|219:O(THR)=B|222:O(PHE)
       2.971       3.590       0.619       0.200       3.096    B|104:CA=CD1 (LEU)
       2.783       3.390       0.607       0.200       3.033    B|204:C=CG2 (ILE)
       2.967       3.570       0.603       0.200       3.014    B|109:CA(LEU)=B|110:CD(PRO)
       2.987       3.590       0.603       0.200       3.014    A|31:CA=CD1 (LEU)
       2.988       3.590       0.602       0.200       3.011    B|208:CA=CD1 (LEU)
       2.669       3.270       0.601       0.200       3.006    A|86:O(ASP)=A|87:C(PRO)
       2.989       3.590       0.601       0.200       3.004    B|12:CA=CD2 (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)
             6.15                B|178:O (GLU)        
             5.57                B|207:CG1 (ILE)      
             4.95                A|183:OG (SER)       
             4.54                B|207:CD1 (ILE)      
             4.52                A|7:O (THR)          
             4.33                A|156:N (ASP)        
             4.31                B|156:N (ASP)        
             4.24                B|178:CB (GLU)       
             4.10                A|183:CB (SER)       
             3.89                A|7:C (THR)          
             3.80                B|207:O (ILE)        
             3.66                B|207:CB (ILE)       
             3.62                B|178:C (GLU)        
             3.47                A|7:CB (THR)         
             3.20                B|92:CA (GLY)        
 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
            97.33                B|35:CG (GLN)        
            97.33                A|35:CG (GLN)        
            95.15                A|154:CG2 (THR)      
            95.15                B|154:CG2 (THR)      
            90.40                B|35:OE1 (GLN)       
            90.40                A|35:OE1 (GLN)       
            88.58                B|104:CD1 (LEU)      
            88.58                A|104:CD1 (LEU)      
            88.04                B|177:NE2 (GLN)      
            88.04                A|177:NE2 (GLN)      
            87.30                A|234:CD (LYS)       
            87.30                B|234:CD (LYS)       
            86.35                B|104:CD2 (LEU)      
            86.35                A|104:CD2 (LEU)      
            86.30                B|177:OE1 (GLN)      
            86.30                A|177:OE1 (GLN)      
            85.29                B|154:OG1 (THR)      
            85.29                A|154:OG1 (THR)      
            85.09                A|260:CG (MET)       
            85.09                B|260:CG (MET)       
            83.60                B|26:OE2 (GLU)       
            83.60                A|26:OE2 (GLU)       
            83.10                B|22:CG (LYS)        
            83.10                A|22:CG (LYS)        
            82.28                A|234:CG (LYS)       
            82.28                B|234:CG (LYS)       
            80.00                B|260:CE (MET)       
            80.00                A|260:CE (MET)       
            76.74                B|26:OE1 (GLU)       
            76.74                A|26:OE1 (GLU)       
            72.22                B|35:NE2 (GLN)       
            72.22                A|35:NE2 (GLN)       
            70.53                B|178:OE2 (GLU)      
            69.78                A|22:CD (LYS)        
            69.78                B|22:CD (LYS)        
            65.28                B|178:CD (GLU)       
            61.54                B|23:CE1 (TYR)       
            61.54                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.742
        15.2     A|186:O(HIS)        
        14.3     A|186:C(HIS)        
        12.1     A|217:O(GLU)        
        11.2     A|187:CD(PRO)       
        10.7     A|186:CA(HIS)       
        10.2     A|187:N(PRO)        
         9.5     A|185:C(THR)        
         9.2     A|215:CD2(LEU)      
         8.5     A|186:N(HIS)        
         8.4     A|86:CA(ASP)        
         8.1     B|215:CB(LEU)       
         8.0     B|215:CA(LEU)       
         7.9     A|86:N(ASP)         
         7.9     A|187:CA(PRO)       
         7.8     A|247:CD2(LEU)      
         7.8     B|186:CA(HIS)       
         7.7     B|222:O(PHE)        
         7.5     A|90:CG(PRO)        
         7.4     B|155:C(TRP)        
         7.1     A|85:C(ASN)         
         7.0     A|87:CB(PRO)        
         6.8     A|10:C(PRO)         
         6.8     B|10:C(PRO)         
         6.6     A|89:CG(GLU)        
         6.5     B|187:CA(PRO)       
         6.5     B|186:C(HIS)        
         6.3     A|109:CA(LEU)       
         6.2     B|86:CA(ASP)        
         6.1     A|91:C(SER)         
         6.0     A|90:C(PRO)         
         6.0     B|215:C(LEU)        
         5.9     A|86:O(ASP)         
         5.8     A|87:CA(PRO)        
         5.8     B|185:O(THR)        
         5.8     A|93:O(LEU)         
         5.8     A|216:O(PRO)        
         5.8     A|185:O(THR)        
         5.7     B|184:CG(ARG)       
         5.6     B|90:CD(PRO)        
         5.6     A|58:CD2(LEU)       
         5.6     A|10:CA(PRO)        
         5.6     B|187:N(PRO)        
         5.6     A|91:O(SER)         
         5.4     B|243:CG1(VAL)      
         5.4     B|87:CA(PRO)        
         5.4     B|10:CA(PRO)        
         5.4     A|87:C(PRO)         
         5.4     B|186:O(HIS)        
         5.3     B|86:N(ASP)         
         5.3     B|223:CB(MET)       
         5.3     A|11:C(PRO)         
         5.2     B|9:C(ARG)          
         5.2     A|187:C(PRO)        
         5.1     B|9:CA(ARG)         
         5.1     A|90:O(PRO)         
         5.1     A|218:C(GLU)        
         5.1     A|94:CB(GLU)        
         5.1     B|9:O(ARG)          
         5.1     B|222:C(PHE)        
         5.0     B|109:CA(LEU)       
         5.0     B|90:CA(PRO)        
         5.0     A|9:CA(ARG)         
         4.9     B|216:CA(PRO)       
         4.9     A|11:CA(PRO)        
         4.9     B|104:CD1(LEU)      
         4.8     B|218:N(GLU)        
         4.8     A|216:C(PRO)        
         4.8     A|187:CB(PRO)       
         4.8     B|122:CB(LYS)       
         4.7     B|12:CA(LEU)        
         4.7     A|219:N(THR)        
         4.7     B|155:CA(TRP)       
         4.6     B|156:N(ASP)        
         4.6     A|90:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|11:N(PRO)         
         4.5     A|86:OD1(ASP)       
         4.5     B|86:C(ASP)         
         4.5     B|85:CA(ASN)        
         4.5     A|220:SD(MET)       
         4.5     A|187:CG(PRO)       
         4.5     B|218:O(GLU)        
         4.4     B|89:CA(GLU)        
         4.4     B|156:CA(ASP)       
         4.4     A|84:C(VAL)         
         4.4     B|218:CA(GLU)       
         4.4     B|122:N(LYS)        
         4.4     B|219:O(THR)        
         4.3     B|101:CA(PRO)       
         4.3     B|90:C(PRO)         
         4.3     A|92:C(GLY)         
         4.3     B|219:CB(THR)       
         4.3     A|247:CA(LEU)       
         4.3     A|89:O(GLU)         
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|186:N(HIS)        
         4.2     B|222:CA(PHE)       
         4.1     B|111:CA(LEU)       
         4.1     B|84:C(VAL)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
