 
 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      2820.55       0.598
     ANGL bond angles (degs)        6406       2.000        1.30       0.812      8443.13       1.318
     TORS split-harmonic tors       1049       0.000       23.18       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.18                  3171.87       3.024
     TRIG.onal planes (angs)         110       2.000      0.0087       0.433        41.27       0.375
     PLAN general plane (angs)       666       5.000      0.0173       0.867      2505.38       3.762
     BCORrelations (angs*2)         4718      20.000       1.583       0.270      6881.17       1.458
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5137       4.000                             33236.45
     CHIRAL (gelly semiharmon)       584       5.000                                19.24
     SIM similarity restraint for NCS and/or TARGET                               6271.87
     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                           3.22 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond angles.  Worst is     6.4 sigs    93.81 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.4 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD

 Weighted rms      0.0107         1.299  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.649       1.506      -0.143       0.039      -3.677    A|187:CB=CG (PRO)
       1.416       1.336      -0.080       0.023      -3.469    A|185:C(THR)=A|186:N(HIS)
       1.585       1.524      -0.061       0.020      -3.067    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.812     111.000      17.188       2.700       6.366    A|186:N=CA=C (HIS)
     136.085     121.700     -14.385       2.500      -5.754    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.254     111.000      14.746       2.700       5.462    B|218:N=CA=C (GLU)
      97.039     111.000      13.961       2.700       5.171    B|222:N=CA=C (PHE)
     133.932     121.700     -12.232       2.500      -4.893    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.667     121.700     -11.967       2.500      -4.787    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     124.422     112.100     -12.322       2.600      -4.739    A|87:N=CA=C (PRO)
     138.041     127.000     -11.041       2.400      -4.600    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     125.740     115.300     -10.440       2.300      -4.539    B|215:CA=CB=CG (LEU)
     129.578     117.100     -12.478       2.800      -4.456    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
      99.125     111.000      11.875       2.700       4.398    A|86:N=CA=C (ASP)
     132.243     121.700     -10.543       2.500      -4.217    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.157     111.000     -11.157       2.700      -4.132    B|86:N=CA=C (ASP)
      99.891     111.000      11.109       2.700       4.114    B|155:N=CA=C (TRP)
     128.554     117.100     -11.454       2.800      -4.091    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     111.830     120.600       8.770       2.200       3.986    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.646     111.000     -10.646       2.700      -3.943    B|122:N=CA=C (LYS)
     113.771     121.100       7.329       1.900       3.857    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.301     121.700      -9.601       2.500      -3.841    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     117.943     110.400      -7.543       2.000      -3.771    B|89:CB=CA=C (GLU)
     127.527     117.100     -10.427       2.800      -3.724    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     117.290     110.600      -6.690       1.800      -3.716    A|9:N=CA=CB (ARG)
     130.973     121.700      -9.273       2.500      -3.709    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.528     110.500     -11.028       3.000      -3.676    B|104:CD1=CG=CD2 (LEU)
     102.664     112.100       9.436       2.600       3.629    A|216:N=CA=C (PRO)
     130.704     121.700      -9.004       2.500      -3.602    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     112.903     120.100       7.197       2.100       3.427    B|9:CA=C=O (ARG)
     120.196     111.000      -9.196       2.700      -3.406    A|147:N=CA=C (LYS)
     130.162     121.700      -8.462       2.500      -3.385    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     130.119     121.700      -8.419       2.500      -3.368    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     119.990     111.000      -8.990       2.700      -3.330    B|147:N=CA=C (LYS)
     129.866     121.700      -8.166       2.500      -3.267    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.318     110.200      -6.118       1.900      -3.220    B|215:CB=CA=C (LEU)
     129.730     121.700      -8.030       2.500      -3.212    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
     119.621     111.000      -8.621       2.700      -3.193    A|239:N=CA=C (ASN)
     119.534     111.000      -8.534       2.700      -3.161    B|239:N=CA=C (ASN)
     125.799     117.100      -8.699       2.800      -3.107    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     123.956     119.300      -4.656       1.500      -3.104    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     120.212     113.400      -6.812       2.200      -3.097    B|85:CA=CB=CG (ASN)
     119.255     111.000      -8.255       2.700      -3.058    B|215:N=CA=C (LEU)
     119.138     111.000      -8.138       2.700      -3.014    A|58:N=CA=C (LEU)
     125.509     117.100      -8.409       2.800      -3.003    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     120.006     113.400      -6.606       2.200      -3.003    B|178:CA=CB=CG (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.804      90.000      87.196      20.000       4.360    B|81:CA=CB=CG=CD1 (PHE)
       8.493      90.000      81.507      20.000       4.075    A|81:CA=CB=CG=CD1 (PHE)
       8.997      90.000      81.003      20.000       4.050    B|53:CA=CB=CG=CD1 (TRP)
       9.617      90.000      80.383      20.000       4.019    A|53:CA=CB=CG=CD1 (TRP)
      12.386      90.000      77.614      20.000       3.881    A|139:CA=CB=CG=CD1 (TYR)
     121.961     180.000      58.039      15.000       3.869    B|220:CA=CB=CG=SD (MET)
      12.938      90.000      77.062      20.000       3.853    B|139:CA=CB=CG=CD1 (TYR)
    -122.350    -180.000     -57.650      15.000      -3.843    B|184:CB=CG=CD=NE (ARG)
    -122.915    -180.000     -57.085      15.000      -3.806    B|287:N=CA=CB=SG (CYS)
     123.510     180.000      56.490      15.000       3.766    A|89:CA=CB=CG=CD (GLU)
     123.946     180.000      56.054      15.000       3.737    A|204:CA=CB=CG1=CD1 (ILE)
     124.065     180.000      55.935      15.000       3.729    B|217:N=CA=CB=CG (GLU)
    -124.096    -180.000     -55.904      15.000      -3.727    A|287:N=CA=CB=SG (CYS)
     115.756      60.000     -55.756      15.000      -3.717    B|289:CA=CB=CG=CD2 (LEU)
    -124.329    -180.000     -55.671      15.000      -3.711    B|22:CG=CD=CE=NZ (LYS)
     115.515      60.000     -55.515      15.000      -3.701    A|289:CA=CB=CG=CD2 (LEU)
    -115.446     -60.000      55.446      15.000       3.696    A|220:N=CA=CB=CG (MET)
    -125.079    -180.000     -54.921      15.000      -3.661    A|60:N=CA=CB=CG (MET)
     125.110     180.000      54.890      15.000       3.659    B|217:CA=CB=CG=CD (GLU)
    -125.488    -180.000     -54.512      15.000      -3.634    A|106:CA=CB=CG=CD (LYS)
    -125.743    -180.000     -54.257      15.000      -3.617    B|60:N=CA=CB=CG (MET)
    -113.738     -60.000      53.738      15.000       3.583    A|93:CA=CB=CG=CD2 (LEU)
    -126.700    -180.000     -53.300      15.000      -3.553    B|289:N=CA=CB=CG (LEU)
    -126.849    -180.000     -53.151      15.000      -3.543    A|289:N=CA=CB=CG (LEU)
    -127.139    -180.000     -52.861      15.000      -3.524    B|242:N=CA=CB=CG2 (THR)
     127.246     180.000      52.754      15.000       3.517    A|122:CA=CB=CG=CD (LYS)
     127.285     180.000      52.715      15.000       3.514    B|104:CA=CB=CG=CD2 (LEU)
    -112.334     -60.000      52.334      15.000       3.489    A|206:CB=CG=CD=CE (LYS)
    -112.320     -60.000      52.320      15.000       3.488    A|230:N=CA=CB=CG (LYS)
     112.202      60.000     -52.202      15.000      -3.480    A|234:CG=CD=CE=NZ (LYS)
     112.031      60.000     -52.031      15.000      -3.469    B|154:N=CA=CB=CG2 (THR)
    -112.029     -60.000      52.029      15.000       3.469    B|206:CB=CG=CD=CE (LYS)
     128.523     180.000      51.477      15.000       3.432    A|111:CA=CB=CG=CD2 (LEU)
     129.251     180.000      50.749      15.000       3.383    B|111:CA=CB=CG=CD2 (LEU)
       9.337      60.000      50.663      15.000       3.378    B|215:N=CA=CB=CG (LEU)
    -129.694    -180.000     -50.306      15.000      -3.354    B|208:N=CA=CB=CG (LEU)
      10.161      60.000      49.839      15.000       3.323    B|12:CA=CB=CG=CD2 (LEU)
    -130.556    -180.000     -49.444      15.000      -3.296    A|275:CA=CB=CG=CD (ARG)
     130.564     180.000      49.436      15.000       3.296    A|16:CG=CD=CE=NZ (LYS)
    -109.065     -60.000      49.065      15.000       3.271    B|181:N=CA=CB=CG (GLU)
    -131.023    -180.000     -48.977      15.000      -3.265    B|275:CA=CB=CG=CD (ARG)
    -108.889     -60.000      48.889      15.000       3.259    A|184:CB=CG=CD=NE (ARG)
    -154.801     -90.000      64.801      20.000       3.240    A|186:CA=CB=CG=ND1 (HIS)
    -131.667    -180.000     -48.333      15.000      -3.222    A|186:N=CA=CB=CG (HIS)
     132.077     180.000      47.923      15.000       3.195    A|94:CA=CB=CG=CD (GLU)
    -107.868     -60.000      47.868      15.000       3.191    A|181:N=CA=CB=CG (GLU)
    -132.899    -180.000     -47.101      15.000      -3.140    A|12:N=CA=CB=CG (LEU)
     133.867     180.000      46.133      15.000       3.076    B|57:N=CA=CB=CG2 (ILE)
    -134.106    -180.000     -45.894      15.000      -3.060    A|184:N=CA=CB=CG (ARG)
    -105.825     -60.000      45.825      15.000       3.055    B|31:N=CA=CB=CG (LEU)
    -134.347    -180.000     -45.653      15.000      -3.044    B|260:N=CA=CB=CG (MET)
    -134.833    -180.000     -45.167      15.000      -3.011    A|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.108       0.020       5.398    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.072       0.020       3.619    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.065       0.020       3.242    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
       0.064       0.020       3.202    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
       2.311       3.270       0.959       0.200       4.796    A|185:C(THR)=A|186:O(HIS)
       2.926       3.860       0.934       0.200       4.672    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.923       3.840       0.917       0.200       4.584    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.963       3.880       0.917       0.200       4.583    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.015       3.860       0.845       0.200       4.224    A|215:CD2(LEU)=A|220:CG(MET)
       2.676       3.520       0.844       0.200       4.220    B|184:CG=NH1 (ARG)
       2.602       3.440       0.838       0.200       4.189    B|222:O(PHE)=B|223:CB(MET)
       3.033       3.870       0.837       0.200       4.184    B|215:CB(LEU)=B|216:CA(PRO)
       2.235       3.040       0.805       0.200       4.026    A|216:O(PRO)=A|217:O(GLU)
       2.407       3.190       0.783       0.200       3.916    A|186:O(HIS)=A|187:CD(PRO)
       2.830       3.590       0.760       0.200       3.800    B|111:CA=CD1 (LEU)
       2.281       3.040       0.759       0.200       3.794    B|185:O(THR)=B|186:O(HIS)
       2.831       3.590       0.759       0.200       3.793    A|111:CA=CD1 (LEU)
       3.065       3.820       0.755       0.200       3.774    A|215:CD2(LEU)=A|220:SD(MET)
       2.735       3.470       0.735       0.200       3.675    B|218:O(GLU)=B|219:CB(THR)
       2.712       3.440       0.728       0.200       3.642    A|93:O(LEU)=A|94:CB(GLU)
       2.829       3.540       0.711       0.200       3.556    B|122:CB=CE (LYS)
       2.559       3.270       0.711       0.200       3.554    A|216:C(PRO)=A|217:O(GLU)
       2.347       3.040       0.693       0.200       3.464    B|219:O(THR)=B|222:O(PHE)
       2.910       3.590       0.680       0.200       3.399    B|31:CA=CD2 (LEU)
       2.917       3.590       0.673       0.200       3.363    A|247:CA=CD2 (LEU)
       2.601       3.270       0.669       0.200       3.347    B|9:O(ARG)=B|10:C(PRO)
       2.792       3.460       0.668       0.200       3.341    B|185:O=CG2 (THR)
       2.910       3.570       0.660       0.200       3.301    B|18:CA(VAL)=B|19:CD(PRO)
       2.890       3.550       0.660       0.200       3.299    B|86:N(ASP)=B|87:CA(PRO)
       2.732       3.390       0.658       0.200       3.289    B|57:C=CG2 (ILE)
       2.613       3.270       0.657       0.200       3.287    A|217:O(GLU)=A|218:C(GLU)
       3.210       3.860       0.650       0.200       3.251    B|12:CD1(LEU)=B|19:CB(PRO)
       2.624       3.270       0.646       0.200       3.231    A|91:O(SER)=A|92:C(GLY)
       2.946       3.590       0.644       0.200       3.220    A|289:CA=CD1 (LEU)
       2.948       3.590       0.642       0.200       3.212    B|289:CA=CD1 (LEU)
       3.030       3.670       0.640       0.200       3.199    B|215:CB(LEU)=B|216:C(PRO)
       3.205       3.840       0.635       0.200       3.175    B|89:CG(GLU)=B|90:CD(PRO)
       2.296       2.920       0.624       0.200       3.121    A|186:N=O (HIS)
       2.418       3.040       0.622       0.200       3.110    A|86:O(ASP)=A|89:O(GLU)
       2.770       3.390       0.620       0.200       3.099    B|204:C=CG2 (ILE)
       2.201       2.820       0.619       0.200       3.097    A|217:O(GLU)=A|219:N(THR)
       2.652       3.270       0.618       0.200       3.089    A|90:O(PRO)=A|91:C(SER)
       2.975       3.590       0.615       0.200       3.074    B|104:CA=CD1 (LEU)
       3.269       3.880       0.611       0.200       3.056    A|58:CD2(LEU)=A|104:CD2(LEU)
       2.780       3.390       0.610       0.200       3.048    A|204:C=CG2 (ILE)
       2.964       3.570       0.606       0.200       3.028    B|109:CA(LEU)=B|110:CD(PRO)
       2.966       3.570       0.604       0.200       3.020    A|86:CA(ASP)=A|87:CD(PRO)
 

  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)
             5.74                B|178:O (GLU)        
             5.71                B|207:CG1 (ILE)      
             4.91                A|7:O (THR)          
             4.77                B|207:CD1 (ILE)      
             4.57                A|183:CB (SER)       
             4.56                A|183:OG (SER)       
             4.36                B|178:CB (GLU)       
             4.32                A|156:N (ASP)        
             4.30                B|156:N (ASP)        
             3.78                B|178:C (GLU)        
             3.72                A|7:C (THR)          
             3.61                B|207:O (ILE)        
             3.57                B|207:CB (ILE)       
             3.42                A|7:CB (THR)         
             3.09                A|183:CA (SER)       
             3.03                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
            97.41                B|35:CG (GLN)        
            97.41                A|35:CG (GLN)        
            95.00                A|154:CG2 (THR)      
            95.00                B|154:CG2 (THR)      
            90.24                B|35:OE1 (GLN)       
            90.24                A|35:OE1 (GLN)       
            88.35                A|104:CD1 (LEU)      
            88.35                B|104:CD1 (LEU)      
            88.29                B|177:NE2 (GLN)      
            88.29                A|177:NE2 (GLN)      
            86.67                B|234:CD (LYS)       
            86.67                A|234:CD (LYS)       
            86.57                B|177:OE1 (GLN)      
            86.57                A|177:OE1 (GLN)      
            86.35                A|104:CD2 (LEU)      
            86.35                B|104:CD2 (LEU)      
            85.76                A|154:OG1 (THR)      
            85.76                B|154:OG1 (THR)      
            85.48                A|260:CG (MET)       
            85.48                B|260:CG (MET)       
            84.35                A|234:CG (LYS)       
            84.35                B|234:CG (LYS)       
            83.99                B|22:CG (LYS)        
            83.99                A|22:CG (LYS)        
            83.44                B|26:OE2 (GLU)       
            83.44                A|26:OE2 (GLU)       
            79.52                B|260:CE (MET)       
            79.52                A|260:CE (MET)       
            76.92                B|26:OE1 (GLU)       
            76.92                A|26:OE1 (GLU)       
            71.74                B|35:NE2 (GLN)       
            71.74                A|35:NE2 (GLN)       
            70.10                B|178:OE2 (GLU)      
            66.46                B|22:CD (LYS)        
            66.46                A|22:CD (LYS)        
            65.40                B|178:CD (GLU)       
            60.58                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.756
        15.4     A|186:O(HIS)        
        15.4     A|186:C(HIS)        
        12.8     A|217:O(GLU)        
        12.4     A|187:CD(PRO)       
        11.5     A|187:N(PRO)        
        10.8     A|186:CA(HIS)       
         9.6     A|215:CD2(LEU)      
         9.6     A|187:CA(PRO)       
         9.5     B|215:CB(LEU)       
         9.5     A|185:C(THR)        
         8.7     B|222:O(PHE)        
         8.4     A|86:CA(ASP)        
         8.2     A|186:N(HIS)        
         8.2     A|90:CG(PRO)        
         8.0     A|89:CG(GLU)        
         8.0     A|247:CD2(LEU)      
         7.9     A|86:N(ASP)         
         7.8     B|215:CA(LEU)       
         7.5     B|187:CA(PRO)       
         7.4     B|186:CA(HIS)       
         7.2     B|155:C(TRP)        
         7.0     B|10:C(PRO)         
         6.8     A|87:CB(PRO)        
         6.7     A|85:C(ASN)         
         6.6     B|86:CA(ASP)        
         6.5     B|186:C(HIS)        
         6.5     A|216:O(PRO)        
         6.5     A|10:C(PRO)         
         6.4     A|91:C(SER)         
         6.3     A|187:C(PRO)        
         6.3     A|90:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.3     A|86:O(ASP)         
         6.3     A|185:O(THR)        
         6.2     B|185:O(THR)        
         6.1     A|90:O(PRO)         
         6.1     B|184:CG(ARG)       
         6.1     B|243:CG1(VAL)      
         6.0     B|186:O(HIS)        
         6.0     A|93:O(LEU)         
         5.9     A|91:O(SER)         
         5.8     B|9:C(ARG)          
         5.8     A|58:CD2(LEU)       
         5.8     A|10:CA(PRO)        
         5.8     B|187:N(PRO)        
         5.8     A|87:CA(PRO)        
         5.7     B|10:CA(PRO)        
         5.7     B|216:CA(PRO)       
         5.6     B|90:CD(PRO)        
         5.6     B|223:CB(MET)       
         5.6     B|9:CA(ARG)         
         5.6     A|9:CA(ARG)         
         5.5     B|9:O(ARG)          
         5.5     A|87:C(PRO)         
         5.4     A|11:C(PRO)         
         5.4     B|215:C(LEU)        
         5.3     B|222:C(PHE)        
         5.3     B|218:N(GLU)        
         5.2     A|218:C(GLU)        
         5.2     A|84:C(VAL)         
         5.1     A|94:CB(GLU)        
         5.1     B|104:CD1(LEU)      
         5.1     A|216:C(PRO)        
         5.1     B|109:CA(LEU)       
         5.0     A|11:CA(PRO)        
         5.0     B|90:C(PRO)         
         5.0     B|87:CA(PRO)        
         5.0     B|122:CB(LYS)       
         5.0     B|86:N(ASP)         
         4.9     B|218:O(GLU)        
         4.8     B|219:O(THR)        
         4.8     B|122:N(LYS)        
         4.7     A|219:N(THR)        
         4.7     B|89:CA(GLU)        
         4.6     B|155:CA(TRP)       
         4.6     B|218:CA(GLU)       
         4.6     A|220:SD(MET)       
         4.6     B|12:CA(LEU)        
         4.5     A|247:CA(LEU)       
         4.5     B|247:CD1(LEU)      
         4.5     B|219:CB(THR)       
         4.5     B|86:C(ASP)         
         4.5     B|185:C(THR)        
         4.4     A|92:C(GLY)         
         4.4     B|84:C(VAL)         
         4.4     B|156:CA(ASP)       
         4.4     B|184:NH1(ARG)      
         4.4     B|85:CA(ASN)        
         4.3     A|188:N(VAL)        
         4.3     A|93:C(LEU)         
         4.3     B|222:CA(PHE)       
         4.2     B|46:CA(TYR)        
         4.2     B|156:N(ASP)        
         4.2     B|111:CA(LEU)       
         4.2     A|46:CA(TYR)        
         4.2     A|215:CA(LEU)       
         4.2     A|111:CA(LEU)       
         4.2     B|91:N(SER)         
         4.2     B|122:CA(LYS)       
         4.2     B|57:CG2(ILE)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
