 
 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       0.548      2834.88       0.601
     ANGL bond angles (degs)        6406       2.000        1.30       0.813      8472.27       1.323
     TORS split-harmonic tors       1049       0.000       23.17       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.17                  3172.82       3.025
     TRIG.onal planes (angs)         110       2.000      0.0087       0.434        41.44       0.377
     PLAN general plane (angs)       666       5.000      0.0169       0.847      2391.17       3.590
     BCORrelations (angs*2)         4718      20.000       1.597       0.272      7004.46       1.485
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5138       4.000                             32944.76
     CHIRAL (gelly semiharmon)       584       5.000                                25.44
     SIM similarity restraint for NCS and/or TARGET                               6098.31
     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    93.68 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.2 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         1.302  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.728       1.506      -0.222       0.039      -5.685    A|187:CB=CG (PRO)
       1.419       1.336      -0.083       0.023      -3.601    A|185:C(THR)=A|186:N(HIS)
       1.618       1.525      -0.093       0.026      -3.564    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.683     111.000      17.317       2.700       6.414    A|186:N=CA=C (HIS)
     136.515     121.700     -14.815       2.500      -5.926    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.573     111.000      14.427       2.700       5.343    B|218:N=CA=C (GLU)
     134.874     121.700     -13.174       2.500      -5.269    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.931     111.000      14.069       2.700       5.211    B|222:N=CA=C (PHE)
      98.707     111.000      12.293       2.700       4.553    A|86:N=CA=C (ASP)
     123.857     112.100     -11.757       2.600      -4.522    A|87:N=CA=C (PRO)
     129.631     117.100     -12.531       2.800      -4.475    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.623     121.700     -10.923       2.500      -4.369    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.491     111.000     -11.491       2.700      -4.256    B|86:N=CA=C (ASP)
     128.862     117.100     -11.762       2.800      -4.201    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     136.769     127.000      -9.769       2.400      -4.070    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.804     121.700     -10.104       2.500      -4.042    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     100.221     111.000      10.779       2.700       3.992    B|155:N=CA=C (TRP)
     127.711     117.100     -10.611       2.800      -3.790    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     131.173     121.700      -9.473       2.500      -3.789    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.217     111.000     -10.217       2.700      -3.784    B|122:N=CA=C (LYS)
     102.361     112.100       9.739       2.600       3.746    A|216:N=CA=C (PRO)
     131.017     121.700      -9.317       2.500      -3.727    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     114.101     121.100       6.999       1.900       3.684    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.645     115.300      -8.345       2.300      -3.628    B|215:CA=CB=CG (LEU)
     121.211     110.500     -10.711       3.000      -3.570    B|104:CD1=CG=CD2 (LEU)
     120.492     111.000      -9.492       2.700      -3.516    B|186:N=CA=C (HIS)
     130.429     121.700      -8.729       2.500      -3.492    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.311     111.000      -9.311       2.700      -3.448    A|147:N=CA=C (LYS)
     113.044     120.600       7.556       2.200       3.435    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     117.252     110.400      -6.852       2.000      -3.426    B|217:CB=CA=C (GLU)
     130.077     121.700      -8.377       2.500      -3.351    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     124.259     119.300      -4.959       1.500      -3.306    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     120.602     113.400      -7.202       2.200      -3.273    B|178:CA=CB=CG (GLU)
     119.778     111.000      -8.778       2.700      -3.251    A|239:N=CA=C (ASN)
     116.444     110.600      -5.844       1.800      -3.247    A|9:N=CA=CB (ARG)
     119.756     111.000      -8.756       2.700      -3.243    B|239:N=CA=C (ASN)
     120.526     113.400      -7.126       2.200      -3.239    B|85:CA=CB=CG (ASN)
     113.309     120.100       6.791       2.100       3.234    B|9:CA=C=O (ARG)
     102.291     111.000       8.709       2.700       3.226    A|93:N=CA=C (LEU)
     129.696     121.700      -7.996       2.500      -3.198    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     107.247     111.700       4.453       1.400       3.181    B|90:CA=N=CD (PRO)
     125.918     117.100      -8.818       2.800      -3.149    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     119.499     111.000      -8.499       2.700      -3.148    B|147:N=CA=C (LYS)
     116.238     110.300      -5.938       1.900      -3.125    A|154:N=CA=CB (THR)
     129.493     121.700      -7.793       2.500      -3.117    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.121     110.200      -5.921       1.900      -3.116    B|215:CB=CA=C (LEU)
     120.866     113.100      -7.766       2.500      -3.107    B|88:N=CA=C (GLY)
      99.249     102.600       3.351       1.100       3.047    A|187:N=CA=CB (PRO)
     119.208     111.000      -8.208       2.700      -3.040    B|215:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.994      90.000      87.006      20.000       4.350    B|81:CA=CB=CG=CD1 (PHE)
       8.567      90.000      81.433      20.000       4.072    A|81:CA=CB=CG=CD1 (PHE)
       8.598      90.000      81.402      20.000       4.070    B|53:CA=CB=CG=CD1 (TRP)
       9.207      90.000      80.793      20.000       4.040    A|53:CA=CB=CG=CD1 (TRP)
     120.774     180.000      59.226      15.000       3.948    B|220:CA=CB=CG=SD (MET)
     121.481     180.000      58.519      15.000       3.901    B|217:CA=CB=CG=CD (GLU)
      12.024      90.000      77.976      20.000       3.899    A|139:CA=CB=CG=CD1 (TYR)
      12.564      90.000      77.436      20.000       3.872    B|139:CA=CB=CG=CD1 (TYR)
    -117.262     -60.000      57.262      15.000       3.817    A|220:N=CA=CB=CG (MET)
    -123.069    -180.000     -56.931      15.000      -3.795    B|287:N=CA=CB=SG (CYS)
    -123.128    -180.000     -56.872      15.000      -3.791    A|60:N=CA=CB=CG (MET)
    -123.638    -180.000     -56.362      15.000      -3.757    B|22:CG=CD=CE=NZ (LYS)
    -123.647    -180.000     -56.353      15.000      -3.757    A|287:N=CA=CB=SG (CYS)
    -123.788    -180.000     -56.212      15.000      -3.747    B|60:N=CA=CB=CG (MET)
    -115.302     -60.000      55.302      15.000       3.687    A|230:N=CA=CB=CG (LYS)
    -124.935    -180.000     -55.065      15.000      -3.671    A|106:CA=CB=CG=CD (LYS)
    -125.141    -180.000     -54.859      15.000      -3.657    B|184:CB=CG=CD=NE (ARG)
     114.642      60.000     -54.642      15.000      -3.643    B|289:CA=CB=CG=CD2 (LEU)
     125.372     180.000      54.628      15.000       3.642    B|104:CA=CB=CG=CD2 (LEU)
     114.320      60.000     -54.320      15.000      -3.621    A|289:CA=CB=CG=CD2 (LEU)
     125.955     180.000      54.045      15.000       3.603    A|122:CA=CB=CG=CD (LYS)
    -126.022    -180.000     -53.978      15.000      -3.599    B|208:N=CA=CB=CG (LEU)
       6.127      60.000      53.873      15.000       3.592    B|12:CA=CB=CG=CD2 (LEU)
    -113.655     -60.000      53.655      15.000       3.577    A|93:CA=CB=CG=CD2 (LEU)
    -113.442     -60.000      53.442      15.000       3.563    A|206:CB=CG=CD=CE (LYS)
    -126.657    -180.000     -53.343      15.000      -3.556    A|289:N=CA=CB=CG (LEU)
    -127.049    -180.000     -52.951      15.000      -3.530    B|242:N=CA=CB=CG2 (THR)
    -127.070    -180.000     -52.930      15.000      -3.529    B|289:N=CA=CB=CG (LEU)
    -112.849     -60.000      52.849      15.000       3.523    B|206:CB=CG=CD=CE (LYS)
     111.975      60.000     -51.975      15.000      -3.465    B|154:N=CA=CB=CG2 (THR)
     128.752     180.000      51.248      15.000       3.417    A|111:CA=CB=CG=CD2 (LEU)
     129.089     180.000      50.911      15.000       3.394    B|217:N=CA=CB=CG (GLU)
     129.199     180.000      50.801      15.000       3.387    B|111:CA=CB=CG=CD2 (LEU)
     129.329     180.000      50.671      15.000       3.378    A|204:CA=CB=CG1=CD1 (ILE)
     110.198      60.000     -50.198      15.000      -3.347    A|234:CG=CD=CE=NZ (LYS)
     130.139     180.000      49.861      15.000       3.324    A|16:CG=CD=CE=NZ (LYS)
     130.248     180.000      49.752      15.000       3.317    A|94:CA=CB=CG=CD (GLU)
    -130.368    -180.000     -49.632      15.000      -3.309    A|275:CA=CB=CG=CD (ARG)
    -130.510    -180.000     -49.490      15.000      -3.299    B|275:CA=CB=CG=CD (ARG)
    -130.766    -180.000     -49.234      15.000      -3.282    B|9:N=CA=CB=CG (ARG)
    -109.047     -60.000      49.047      15.000       3.270    A|184:CB=CG=CD=NE (ARG)
      11.170      60.000      48.830      15.000       3.255    B|215:N=CA=CB=CG (LEU)
    -108.757     -60.000      48.757      15.000       3.250    B|181:N=CA=CB=CG (GLU)
    -131.499    -180.000     -48.501      15.000      -3.233    B|20:N=CA=CB=CG (LEU)
    -131.752    -180.000     -48.248      15.000      -3.217    A|12:N=CA=CB=CG (LEU)
    -133.084    -180.000     -46.916      15.000      -3.128    A|186:N=CA=CB=CG (HIS)
    -106.604     -60.000      46.604      15.000       3.107    B|31:N=CA=CB=CG (LEU)
    -106.367     -60.000      46.367      15.000       3.091    A|181:N=CA=CB=CG (GLU)
    -133.708    -180.000     -46.292      15.000      -3.086    A|184:N=CA=CB=CG (ARG)
    -133.765    -180.000     -46.235      15.000      -3.082    B|260:N=CA=CB=CG (MET)
    -151.386     -90.000      61.386      20.000       3.069    A|186:CA=CB=CG=ND1 (HIS)
     134.333     180.000      45.667      15.000       3.044    A|89:CA=CB=CG=CD (GLU)
    -134.611    -180.000     -45.389      15.000      -3.026    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       5.151    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.053    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
       2.301       3.270       0.969       0.200       4.844    A|185:C(THR)=A|186:O(HIS)
       2.934       3.860       0.926       0.200       4.630    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.033       3.880       0.847       0.200       4.235    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.039       3.860       0.821       0.200       4.103    A|215:CD2(LEU)=A|220:CG(MET)
       2.624       3.440       0.816       0.200       4.079    B|222:O(PHE)=B|223:CB(MET)
       2.705       3.520       0.815       0.200       4.076    B|184:CG=NH1 (ARG)
       3.066       3.870       0.804       0.200       4.018    B|215:CB(LEU)=B|216:CA(PRO)
       3.068       3.840       0.772       0.200       3.858    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.431       3.190       0.759       0.200       3.797    A|186:O(HIS)=A|187:CD(PRO)
       2.837       3.590       0.753       0.200       3.763    A|111:CA=CD1 (LEU)
       2.842       3.590       0.748       0.200       3.741    B|111:CA=CD1 (LEU)
       2.297       3.040       0.743       0.200       3.715    A|216:O(PRO)=A|217:O(GLU)
       3.080       3.820       0.740       0.200       3.701    A|215:CD2(LEU)=A|220:SD(MET)
       2.312       3.040       0.728       0.200       3.642    B|185:O(THR)=B|186:O(HIS)
       2.840       3.550       0.710       0.200       3.548    B|86:N(ASP)=B|87:CA(PRO)
       2.732       3.440       0.708       0.200       3.540    A|93:O(LEU)=A|94:CB(GLU)
       2.843       3.540       0.697       0.200       3.484    B|122:CB=CE (LYS)
       2.782       3.470       0.688       0.200       3.438    B|218:O(GLU)=B|219:CB(THR)
       2.587       3.270       0.683       0.200       3.416    A|216:C(PRO)=A|217:O(GLU)
       2.781       3.460       0.679       0.200       3.396    B|185:O=CG2 (THR)
       2.897       3.570       0.673       0.200       3.364    B|18:CA(VAL)=B|19:CD(PRO)
       2.922       3.590       0.668       0.200       3.340    B|31:CA=CD2 (LEU)
       2.271       2.920       0.649       0.200       3.247    A|186:N=O (HIS)
       2.921       3.570       0.649       0.200       3.246    A|86:CA(ASP)=A|87:CD(PRO)
       2.743       3.390       0.647       0.200       3.237    B|57:C=CG2 (ILE)
       2.944       3.590       0.646       0.200       3.229    A|289:CA=CD1 (LEU)
       2.627       3.270       0.643       0.200       3.216    A|217:O(GLU)=A|218:C(GLU)
       2.952       3.590       0.638       0.200       3.190    B|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.190    A|247:CA=CD2 (LEU)
       2.632       3.270       0.638       0.200       3.189    A|91:O(SER)=A|92:C(GLY)
       2.634       3.270       0.636       0.200       3.181    B|9:O(ARG)=B|10:C(PRO)
       2.405       3.040       0.635       0.200       3.176    B|219:O(THR)=B|222:O(PHE)
       2.187       2.820       0.633       0.200       3.167    A|217:O(GLU)=A|219:N(THR)
       3.249       3.880       0.631       0.200       3.154    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.970       3.590       0.620       0.200       3.099    B|104:CA=CD1 (LEU)
       2.783       3.390       0.607       0.200       3.035    B|204:C=CG2 (ILE)
       2.967       3.570       0.603       0.200       3.014    B|109:CA(LEU)=B|110:CD(PRO)
       2.989       3.590       0.601       0.200       3.006    B|208:CA=CD1 (LEU)
       2.989       3.590       0.601       0.200       3.006    A|31:CA=CD1 (LEU)
       2.990       3.590       0.600       0.200       3.001    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)
             6.10                B|178:O (GLU)        
             5.57                B|207:CG1 (ILE)      
             4.92                A|183:OG (SER)       
             4.55                B|207:CD1 (ILE)      
             4.55                A|7:O (THR)          
             4.32                A|156:N (ASP)        
             4.30                B|156:N (ASP)        
             4.25                B|178:CB (GLU)       
             4.14                A|183:CB (SER)       
             3.87                A|7:C (THR)          
             3.77                B|207:O (ILE)        
             3.65                B|207:CB (ILE)       
             3.63                B|178:C (GLU)        
             3.48                A|7:CB (THR)         
             3.19                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
            97.34                A|35:CG (GLN)        
            97.34                B|35:CG (GLN)        
            95.15                B|154:CG2 (THR)      
            95.15                A|154:CG2 (THR)      
            90.40                B|35:OE1 (GLN)       
            90.40                A|35:OE1 (GLN)       
            88.56                A|104:CD1 (LEU)      
            88.56                B|104:CD1 (LEU)      
            88.05                A|177:NE2 (GLN)      
            88.05                B|177:NE2 (GLN)      
            87.26                A|234:CD (LYS)       
            87.26                B|234:CD (LYS)       
            86.35                B|104:CD2 (LEU)      
            86.35                A|104:CD2 (LEU)      
            86.32                B|177:OE1 (GLN)      
            86.32                A|177:OE1 (GLN)      
            85.31                B|154:OG1 (THR)      
            85.31                A|154:OG1 (THR)      
            85.12                B|260:CG (MET)       
            85.12                A|260:CG (MET)       
            83.60                B|26:OE2 (GLU)       
            83.60                A|26:OE2 (GLU)       
            83.14                A|22:CG (LYS)        
            83.14                B|22:CG (LYS)        
            82.36                B|234:CG (LYS)       
            82.36                A|234:CG (LYS)       
            79.96                B|260:CE (MET)       
            79.96                A|260:CE (MET)       
            76.76                B|26:OE1 (GLU)       
            76.76                A|26:OE1 (GLU)       
            72.19                A|35:NE2 (GLN)       
            72.19                B|35:NE2 (GLN)       
            70.52                B|178:OE2 (GLU)      
            69.57                B|22:CD (LYS)        
            69.57                A|22:CD (LYS)        
            65.32                B|178:CD (GLU)       
            61.49                B|23:CE1 (TYR)       
            61.49                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.787
        15.1     A|186:O(HIS)        
        14.3     A|186:C(HIS)        
        12.1     A|217:O(GLU)        
        11.2     A|187:CD(PRO)       
        10.8     A|186:CA(HIS)       
        10.1     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     A|187:CA(PRO)       
         8.0     B|215:CA(LEU)       
         8.0     B|186:CA(HIS)       
         7.9     A|86:N(ASP)         
         7.8     A|247:CD2(LEU)      
         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)         
         6.7     A|89:CG(GLU)        
         6.5     B|187:CA(PRO)       
         6.5     B|186:C(HIS)        
         6.3     A|109:CA(LEU)       
         6.1     A|91:C(SER)         
         6.1     B|86:CA(ASP)        
         6.0     A|90:C(PRO)         
         5.9     B|215:C(LEU)        
         5.9     A|87:CA(PRO)        
         5.9     A|86:O(ASP)         
         5.8     A|216:O(PRO)        
         5.8     B|185:O(THR)        
         5.8     A|93:O(LEU)         
         5.8     A|185:O(THR)        
         5.7     B|90:CD(PRO)        
         5.7     A|10:CA(PRO)        
         5.7     B|184:CG(ARG)       
         5.6     A|58:CD2(LEU)       
         5.6     B|10:CA(PRO)        
         5.6     A|91:O(SER)         
         5.5     B|243:CG1(VAL)      
         5.4     B|87:CA(PRO)        
         5.4     A|87:C(PRO)         
         5.4     B|186:O(HIS)        
         5.4     B|187:N(PRO)        
         5.3     B|86:N(ASP)         
         5.3     B|223:CB(MET)       
         5.3     B|9:C(ARG)          
         5.2     A|11:C(PRO)         
         5.2     A|187:C(PRO)        
         5.2     B|9:CA(ARG)         
         5.2     A|90:O(PRO)         
         5.1     A|218:C(GLU)        
         5.1     B|9:O(ARG)          
         5.1     A|94:CB(GLU)        
         5.1     B|90:CA(PRO)        
         5.0     B|109:CA(LEU)       
         5.0     B|222:C(PHE)        
         5.0     B|216:CA(PRO)       
         5.0     A|9:CA(ARG)         
         4.9     B|104:CD1(LEU)      
         4.9     A|11:CA(PRO)        
         4.8     B|218:N(GLU)        
         4.8     A|216:C(PRO)        
         4.7     B|122:CB(LYS)       
         4.7     A|219:N(THR)        
         4.7     A|187:CB(PRO)       
         4.6     B|12:CA(LEU)        
         4.6     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|220:SD(MET)       
         4.5     B|86:C(ASP)         
         4.5     B|85:CA(ASN)        
         4.5     B|89:CA(GLU)        
         4.5     A|84:C(VAL)         
         4.5     B|218:O(GLU)        
         4.4     A|86:OD1(ASP)       
         4.4     A|11:N(PRO)         
         4.4     B|156:CA(ASP)       
         4.4     A|187:CG(PRO)       
         4.4     B|122:N(LYS)        
         4.4     B|219:O(THR)        
         4.3     B|218:CA(GLU)       
         4.3     A|247:CA(LEU)       
         4.3     B|101:CA(PRO)       
         4.3     B|219:CB(THR)       
         4.3     A|92:C(GLY)         
         4.3     A|89:O(GLU)         
         4.3     B|186:N(HIS)        
         4.2     B|46:CA(TYR)        
         4.2     B|90:C(PRO)         
         4.2     A|46:CA(TYR)        
         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)
