 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.541      2762.60       0.586
     ANGL bond angles (degs)        6406       2.000        1.27       0.791      8007.76       1.250
     TORS split-harmonic tors       1049       0.000       23.21       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.21                  3180.94       3.032
     TRIG.onal planes (angs)         110       2.000      0.0084       0.422        39.19       0.356
     PLAN general plane (angs)       666       5.000      0.0166       0.830      2291.34       3.440
     BCORrelations (angs*2)         4718      20.000       1.605       0.274      7074.75       1.500
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5118       4.000                             32064.82
     CHIRAL (gelly semiharmon)       584       5.000                                14.03
     SIM similarity restraint for NCS and/or TARGET                              12517.81
     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                           3.11 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   135.10 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0106         1.265  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.678       1.506      -0.172       0.039      -4.415    A|187:CB=CG (PRO)
       1.593       1.524      -0.069       0.020      -3.475    A|187:CA=C (PRO)
       1.609       1.525      -0.084       0.026      -3.243    B|86:CA=C (ASP)
       1.604       1.525      -0.079       0.026      -3.051    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.102     121.700     -13.402       2.500      -5.361    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.204     111.000      12.796       2.700       4.739    B|222:N=CA=C (PHE)
      98.423     111.000      12.577       2.700       4.658    A|186:N=CA=C (HIS)
     138.016     127.000     -11.016       2.400      -4.590    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.788     111.000      12.212       2.700       4.523    A|86:N=CA=C (ASP)
      99.033     111.000      11.967       2.700       4.432    B|218:N=CA=C (GLU)
     132.447     121.700     -10.747       2.500      -4.299    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.274     111.000     -11.274       2.700      -4.176    B|86:N=CA=C (ASP)
     132.102     121.700     -10.402       2.500      -4.161    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     127.951     117.100     -10.851       2.800      -3.875    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.247     121.700      -9.547       2.500      -3.819    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     112.233     120.600       8.367       2.200       3.803    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     100.733     111.000      10.267       2.700       3.803    A|93:N=CA=C (LEU)
     121.753     111.600     -10.153       2.700      -3.760    B|185:CB=CA=C (THR)
     130.940     121.700      -9.240       2.500      -3.696    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     114.082     121.100       7.018       1.900       3.694    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.177     111.000       9.823       2.700       3.638    B|155:N=CA=C (TRP)
     130.786     121.700      -9.086       2.500      -3.634    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.621     121.700      -8.921       2.500      -3.568    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.428     121.700      -8.728       2.500      -3.491    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     120.214     111.000      -9.214       2.700      -3.413    A|239:N=CA=C (ASN)
     120.152     111.000      -9.152       2.700      -3.390    B|239:N=CA=C (ASN)
     116.635     110.200      -6.435       1.900      -3.387    B|215:CB=CA=C (LEU)
     119.959     111.000      -8.959       2.700      -3.318    B|122:N=CA=C (LYS)
     119.871     111.000      -8.871       2.700      -3.286    A|147:N=CA=C (LYS)
     120.580     112.100      -8.480       2.600      -3.262    A|87:N=CA=C (PRO)
     127.251     121.100      -6.151       1.900      -3.238    B|18:O(VAL)=B|18:C(VAL)=B|19:N(PRO)
     120.499     113.400      -7.099       2.200      -3.227    B|178:CA=CB=CG (GLU)
     102.295     111.000       8.705       2.700       3.224    B|223:N=CA=C (MET)
     118.452     111.700      -6.752       2.100      -3.215    A|87:CB=CA=C (PRO)
     103.976     110.400       6.424       2.000       3.212    B|178:CB=CA=C (GLU)
     122.674     115.300      -7.374       2.300      -3.206    B|215:CA=CB=CG (LEU)
     120.010     110.500      -9.510       3.000      -3.170    B|104:CD1=CG=CD2 (LEU)
     129.592     121.700      -7.892       2.500      -3.157    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.265     110.600      -5.665       1.800      -3.147    B|89:N=CA=CB (GLU)
     116.210     110.300      -5.910       1.900      -3.110    A|154:N=CA=CB (THR)
     118.857     113.600      -5.257       1.700      -3.092    A|186:CA=CB=CG (HIS)
     119.334     111.000      -8.334       2.700      -3.087    B|147:N=CA=C (LYS)
     104.350     110.200       5.850       1.900       3.079    A|247:CB=CA=C (LEU)
     107.263     111.500       4.237       1.400       3.026    B|187:CA=N=CD (PRO)
     102.853     111.000       8.147       2.700       3.017    B|46:N=CA=C (TYR)
     116.431     110.400      -6.031       2.000      -3.015    B|247:N=CA=CB (LEU)
     116.416     110.400      -6.016       2.000      -3.008    B|89:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.707      90.000      87.293      20.000       4.365    B|81:CA=CB=CG=CD1 (PHE)
       7.992      90.000      82.008      20.000       4.100    B|53:CA=CB=CG=CD1 (TRP)
       9.050      90.000      80.950      20.000       4.048    A|53:CA=CB=CG=CD1 (TRP)
       9.214      90.000      80.786      20.000       4.039    A|81:CA=CB=CG=CD1 (PHE)
    -120.041    -180.000     -59.959      15.000      -3.997    A|60:N=CA=CB=CG (MET)
    -119.890     -60.000      59.890      15.000       3.993    A|220:N=CA=CB=CG (MET)
    -120.755    -180.000     -59.245      15.000      -3.950    B|60:N=CA=CB=CG (MET)
     119.181      60.000     -59.181      15.000      -3.945    B|220:CA=CB=CG=SD (MET)
     120.868     180.000      59.132      15.000       3.942    A|122:CA=CB=CG=CD (LYS)
      13.026      90.000      76.974      20.000       3.849    A|139:CA=CB=CG=CD1 (TYR)
     122.311     180.000      57.689      15.000       3.846    B|104:CA=CB=CG=CD2 (LEU)
    -117.409     -60.000      57.409      15.000       3.827    B|208:N=CA=CB=CG (LEU)
      13.555      90.000      76.445      20.000       3.822    B|139:CA=CB=CG=CD1 (TYR)
    -122.873    -180.000     -57.127      15.000      -3.808    B|58:N=CA=CB=CG (LEU)
    -123.183    -180.000     -56.817      15.000      -3.788    B|20:N=CA=CB=CG (LEU)
    -123.631    -180.000     -56.369      15.000      -3.758    A|230:N=CA=CB=CG (LYS)
    -123.806    -180.000     -56.194      15.000      -3.746    B|287:N=CA=CB=SG (CYS)
     115.708      60.000     -55.708      15.000      -3.714    B|289:CA=CB=CG=CD2 (LEU)
    -124.418    -180.000     -55.582      15.000      -3.705    A|287:N=CA=CB=SG (CYS)
     115.541      60.000     -55.541      15.000      -3.703    A|289:CA=CB=CG=CD2 (LEU)
     126.271     180.000      53.729      15.000       3.582    A|94:CA=CB=CG=CD (GLU)
    -126.496    -180.000     -53.504      15.000      -3.567    A|106:CA=CB=CG=CD (LYS)
    -113.250     -60.000      53.250      15.000       3.550    A|93:CA=CB=CG=CD2 (LEU)
    -126.814    -180.000     -53.186      15.000      -3.546    B|242:N=CA=CB=CG2 (THR)
    -112.672     -60.000      52.672      15.000       3.511    B|31:N=CA=CB=CG (LEU)
     127.577     180.000      52.423      15.000       3.495    A|16:CG=CD=CE=NZ (LYS)
     112.104      60.000     -52.104      15.000      -3.474    B|204:CA=CB=CG1=CD1 (ILE)
     112.051      60.000     -52.051      15.000      -3.470    B|154:N=CA=CB=CG2 (THR)
    -127.969    -180.000     -52.031      15.000      -3.469    B|9:N=CA=CB=CG (ARG)
    -128.414    -180.000     -51.586      15.000      -3.439    A|275:CA=CB=CG=CD (ARG)
    -128.502    -180.000     -51.498      15.000      -3.433    B|247:CA=CB=CG=CD2 (LEU)
    -128.521    -180.000     -51.479      15.000      -3.432    B|275:CA=CB=CG=CD (ARG)
       8.600      60.000      51.400      15.000       3.427    B|215:N=CA=CB=CG (LEU)
    -128.636    -180.000     -51.364      15.000      -3.424    A|289:N=CA=CB=CG (LEU)
    -128.896    -180.000     -51.104      15.000      -3.407    B|289:N=CA=CB=CG (LEU)
    -110.719     -60.000      50.719      15.000       3.381    A|206:CB=CG=CD=CE (LYS)
     129.437     180.000      50.563      15.000       3.371    A|111:CA=CB=CG=CD2 (LEU)
    -110.104     -60.000      50.104      15.000       3.340    B|206:CB=CG=CD=CE (LYS)
    -129.945    -180.000     -50.055      15.000      -3.337    A|31:N=CA=CB=CG (LEU)
     130.062     180.000      49.938      15.000       3.329    B|111:CA=CB=CG=CD2 (LEU)
    -130.293    -180.000     -49.707      15.000      -3.314    A|58:N=CA=CB=CG (LEU)
    -130.970    -180.000     -49.030      15.000      -3.269    B|22:CG=CD=CE=NZ (LYS)
    -131.350    -180.000     -48.650      15.000      -3.243    A|122:N=CA=CB=CG (LYS)
    -131.630    -180.000     -48.370      15.000      -3.225    B|260:N=CA=CB=CG (MET)
    -108.098     -60.000      48.098      15.000       3.207    A|184:CB=CG=CD=NE (ARG)
    -132.065    -180.000     -47.935      15.000      -3.196    A|186:N=CA=CB=CG (HIS)
     107.418      60.000     -47.418      15.000      -3.161    B|217:CA=CB=CG=CD (GLU)
    -132.789    -180.000     -47.211      15.000      -3.147    A|12:N=CA=CB=CG (LEU)
     133.057     180.000      46.943      15.000       3.130    B|223:CB=CG=SD=CE (MET)
     106.820      60.000     -46.820      15.000      -3.121    A|201:CG=CD=CE=NZ (LYS)
     -13.355     -60.000     -46.645      15.000      -3.110    B|12:CA=CB=CG=CD2 (LEU)
    -105.845     -60.000      45.845      15.000       3.056    B|181:N=CA=CB=CG (GLU)
    -134.364    -180.000     -45.636      15.000      -3.042    B|184:CB=CG=CD=NE (ARG)
     105.597      60.000     -45.597      15.000      -3.040    B|201:CG=CD=CE=NZ (LYS)
    -105.500     -60.000      45.500      15.000       3.033    A|209:N=CA=CB=CG (GLU)
    -134.892    -180.000     -45.108      15.000      -3.007    A|7:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.083       0.020       4.140    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.067       0.020       3.338    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.060       0.020       3.019    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
       2.392       3.270       0.878       0.200       4.389    A|185:C(THR)=A|186:O(HIS)
       3.059       3.870       0.811       0.200       4.053    B|215:CB(LEU)=B|216:CA(PRO)
       2.416       3.190       0.774       0.200       3.869    A|186:O(HIS)=A|187:CD(PRO)
       2.753       3.520       0.767       0.200       3.833    B|184:CG=NH1 (ARG)
       2.850       3.590       0.740       0.200       3.699    A|111:CA=CD1 (LEU)
       2.701       3.440       0.739       0.200       3.697    B|222:O(PHE)=B|223:CB(MET)
       2.854       3.590       0.736       0.200       3.679    B|111:CA=CD1 (LEU)
       2.547       3.270       0.723       0.200       3.614    A|86:O(ASP)=A|87:C(PRO)
       2.856       3.570       0.714       0.200       3.571    B|18:CA(VAL)=B|19:CD(PRO)
       2.832       3.540       0.708       0.200       3.538    B|122:CB=CE (LYS)
       2.733       3.440       0.707       0.200       3.537    A|93:O(LEU)=A|94:CB(GLU)
       3.161       3.860       0.699       0.200       3.494    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.164       3.860       0.696       0.200       3.479    A|215:CD2(LEU)=A|220:CG(MET)
       2.789       3.470       0.681       0.200       3.407    B|218:O(GLU)=B|219:CB(THR)
       2.604       3.270       0.666       0.200       3.332    A|216:C(PRO)=A|217:O(GLU)
       3.222       3.880       0.658       0.200       3.288    A|58:CD1(LEU)=A|207:CG2(ILE)
       3.165       3.820       0.655       0.200       3.274    A|215:CD2(LEU)=A|220:SD(MET)
       2.937       3.590       0.653       0.200       3.265    A|289:CA=CD1 (LEU)
       2.944       3.590       0.646       0.200       3.232    B|289:CA=CD1 (LEU)
       2.399       3.040       0.641       0.200       3.206    A|185:O(THR)=A|186:O(HIS)
       2.916       3.550       0.634       0.200       3.172    B|86:N(ASP)=B|87:CA(PRO)
       2.957       3.590       0.633       0.200       3.165    B|12:CA=CD2 (LEU)
       2.963       3.590       0.627       0.200       3.136    B|31:CA=CD2 (LEU)
       2.834       3.460       0.626       0.200       3.130    B|185:O=CG2 (THR)
       3.259       3.880       0.621       0.200       3.107    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.971       3.590       0.619       0.200       3.093    A|31:CA=CD1 (LEU)
       2.952       3.570       0.618       0.200       3.092    A|86:CA(ASP)=A|87:CD(PRO)
       2.981       3.590       0.609       0.200       3.047    B|104:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
            9 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)
             4.57                A|156:N (ASP)        
             4.48                B|156:N (ASP)        
             4.48                B|31:CG (LEU)        
             4.45                A|31:CG (LEU)        
             4.38                A|21:O (ILE)         
             4.37                A|7:C (THR)          
             4.01                B|204:CG1 (ILE)      
             3.90                A|9:O (ARG)          
             3.86                B|9:O (ARG)          
             3.85                A|204:CG1 (ILE)      
             3.67                B|61:CD1 (ILE)       
             3.66                A|61:CD1 (ILE)       
             3.23                A|204:CG2 (ILE)      
             3.20                B|247:CG (LEU)       
             3.18                B|204:CG2 (ILE)      
             3.09                A|247:CG (LEU)       
             3.07                A|7:O (THR)          
             3.03                A|247:CA (LEU)       
             3.02                A|80:O (PRO)         
             3.00                A|120:CB (ASP)       
 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)        
            96.92                A|28:CD1 (LEU)       
            96.92                B|28:CD1 (LEU)       
            95.36                B|35:CG (GLN)        
            95.36                A|35:CG (GLN)        
            93.86                B|154:CG2 (THR)      
            93.86                A|154:CG2 (THR)      
            90.70                B|31:CD2 (LEU)       
            90.70                A|31:CD2 (LEU)       
            89.92                A|247:CD2 (LEU)      
            89.92                B|247:CD2 (LEU)      
            89.28                A|260:CG (MET)       
            89.28                B|260:CG (MET)       
            89.00                B|104:CD1 (LEU)      
            89.00                A|104:CD1 (LEU)      
            87.66                B|177:OE1 (GLN)      
            87.66                A|177:OE1 (GLN)      
            87.62                A|260:CE (MET)       
            87.62                B|260:CE (MET)       
            87.28                A|230:CE (LYS)       
            87.28                B|230:CE (LYS)       
            86.03                A|104:CD2 (LEU)      
            86.03                B|104:CD2 (LEU)      
            85.92                A|177:NE2 (GLN)      
            85.92                B|177:NE2 (GLN)      
            85.73                A|234:CG (LYS)       
            85.73                B|234:CG (LYS)       
            85.57                A|35:OE1 (GLN)       
            85.57                B|35:OE1 (GLN)       
            85.51                B|234:CD (LYS)       
            85.51                A|234:CD (LYS)       
            85.40                B|22:CG (LYS)        
            85.40                A|22:CG (LYS)        
            85.36                B|31:CD1 (LEU)       
            85.36                A|31:CD1 (LEU)       
            85.18                B|120:OD2 (ASP)      
            85.18                A|120:OD2 (ASP)      
            85.14                A|116:OE1 (GLN)      
            85.14                B|116:OE1 (GLN)      
            83.64                A|154:OG1 (THR)      
            83.64                B|154:OG1 (THR)      
            82.97                A|230:CD (LYS)       
            82.97                B|230:CD (LYS)       
            82.65                A|26:OE2 (GLU)       
            82.65                B|26:OE2 (GLU)       
            82.55                B|116:NE2 (GLN)      
            82.55                A|116:NE2 (GLN)      
            81.67                A|28:CD2 (LEU)       
            81.67                B|28:CD2 (LEU)       
            80.53                A|247:CB (LEU)       
            80.53                B|247:CB (LEU)       
            80.13                A|120:OD1 (ASP)      
            80.13                B|120:OD1 (ASP)      
            79.69                B|26:OE1 (GLU)       
            79.69                A|26:OE1 (GLU)       
            78.00                B|230:NZ (LYS)       
            78.00                A|230:NZ (LYS)       
            75.72                A|9:CG (ARG)         
            75.72                B|9:CG (ARG)         
            75.56                A|98:OD2 (ASP)       
            75.56                B|98:OD2 (ASP)       
            75.30                B|230:CG (LYS)       
            75.30                A|230:CG (LYS)       
            74.12                B|35:NE2 (GLN)       
            74.12                A|35:NE2 (GLN)       
            74.07                B|9:CD (ARG)         
            74.07                A|9:CD (ARG)         
            71.58                A|98:OD1 (ASP)       
            71.58                B|98:OD1 (ASP)       
            71.03                B|22:CD (LYS)        
            71.03                A|22:CD (LYS)        
            70.03                A|247:CD1 (LEU)      
            70.03                B|247:CD1 (LEU)      
            69.09                B|23:CE1 (TYR)       
            69.09                A|23:CE1 (TYR)       
            68.95                B|28:CG (LEU)        
            68.95                A|28:CG (LEU)        
            68.40                A|9:NE (ARG)         
            68.40                B|9:NE (ARG)         
            68.04                B|234:CE (LYS)       
            68.04                A|234:CE (LYS)       
            66.29                B|98:CG (ASP)        
            66.29                A|98:CG (ASP)        
            64.52                B|9:CZ (ARG)         
            64.52                A|9:CZ (ARG)         
            60.67                A|10:CG (PRO)        
            60.67                B|10:CG (PRO)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.740
        13.0     A|186:O(HIS)        
        11.3     A|186:C(HIS)        
         9.2     A|187:CD(PRO)       
         8.8     A|217:O(GLU)        
         8.5     A|187:N(PRO)        
         8.1     A|186:CA(HIS)       
         7.8     A|86:CA(ASP)        
         7.6     A|187:CA(PRO)       
         7.5     B|215:CB(LEU)       
         7.4     A|185:C(THR)        
         7.4     A|215:CD2(LEU)      
         7.1     B|155:C(TRP)        
         7.0     B|186:CA(HIS)       
         7.0     A|10:C(PRO)         
         6.7     A|86:O(ASP)         
         6.7     B|86:CA(ASP)        
         6.7     B|215:CA(LEU)       
         6.4     B|222:O(PHE)        
         6.3     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.2     A|86:N(ASP)         
         6.2     A|87:C(PRO)         
         6.0     A|185:O(THR)        
         5.9     A|186:N(HIS)        
         5.9     A|247:CD2(LEU)      
         5.9     A|87:CB(PRO)        
         5.8     A|10:CA(PRO)        
         5.8     A|86:OD1(ASP)       
         5.8     A|87:CA(PRO)        
         5.8     B|187:CA(PRO)       
         5.8     A|187:C(PRO)        
         5.8     A|85:C(ASN)         
         5.4     A|94:CB(GLU)        
         5.4     A|89:CG(GLU)        
         5.4     A|93:O(LEU)         
         5.3     B|10:CA(PRO)        
         5.3     B|86:N(ASP)         
         5.3     B|186:C(HIS)        
         5.3     A|11:C(PRO)         
         5.3     B|184:CG(ARG)       
         5.0     B|12:CA(LEU)        
         5.0     B|109:CA(LEU)       
         4.9     A|11:CA(PRO)        
         4.9     B|122:CB(LYS)       
         4.9     A|9:CA(ARG)         
         4.8     B|87:CA(PRO)        
         4.8     B|156:N(ASP)        
         4.8     A|86:C(ASP)         
         4.8     B|89:CA(GLU)        
         4.8     A|89:CB(GLU)        
         4.8     B|222:C(PHE)        
         4.7     B|216:CA(PRO)       
         4.7     B|86:C(ASP)         
         4.7     A|90:CG(PRO)        
         4.7     B|223:CB(MET)       
         4.6     B|156:CA(ASP)       
         4.6     A|93:C(LEU)         
         4.6     A|247:CA(LEU)       
         4.6     A|207:CG2(ILE)      
         4.5     B|9:CA(ARG)         
         4.5     A|90:CA(PRO)        
         4.5     B|90:CD(PRO)        
         4.5     B|104:CD1(LEU)      
         4.5     A|58:CD1(LEU)       
         4.4     A|219:N(THR)        
         4.4     B|187:CD(PRO)       
         4.3     B|46:CA(TYR)        
         4.3     B|90:CA(PRO)        
         4.3     B|155:CA(TRP)       
         4.3     A|46:CA(TYR)        
         4.3     B|90:C(PRO)         
         4.3     A|216:C(PRO)        
         4.2     A|90:O(PRO)         
         4.2     B|215:C(LEU)        
         4.2     B|18:CA(VAL)        
         4.2     B|85:CA(ASN)        
         4.1     B|218:N(GLU)        
         4.1     B|187:N(PRO)        
         4.1     A|90:C(PRO)         
         4.1     B|101:CA(PRO)       
         4.1     B|104:CA(LEU)       
         4.1     B|84:C(VAL)         
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.0     B|186:O(HIS)        
         4.0     B|178:CB(GLU)       
         4.0     A|11:N(PRO)         
         4.0     A|216:CD(PRO)       
         4.0     B|20:CA(LEU)        
         4.0     B|185:O(THR)        
         4.0     B|243:CG1(VAL)      
         4.0     B|219:CB(THR)       
         4.0     A|9:O(ARG)          
         3.9     A|101:CA(PRO)       
         3.9     B|218:O(GLU)        
         3.9     B|11:CA(PRO)        
         3.9     B|114:CA(LEU)       
         3.9     A|84:C(VAL)         
         3.9     B|9:O(ARG)          
         3.9     B|184:NH1(ARG)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
