 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0109       0.556      2914.56       0.618
     ANGL bond angles (degs)        6406       2.000        1.31       0.818      8562.60       1.337
     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      0.0086       0.432        41.14       0.374
     PLAN general plane (angs)       666       5.000      0.0174       0.868      2507.15       3.764
     BCORrelations (angs*2)         4718      20.000       1.594       0.272      6983.60       1.480
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5145       4.000                             33083.94
     CHIRAL (gelly semiharmon)       584       5.000                                21.99
     SIM similarity restraint for NCS and/or TARGET                               6222.09
     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                           3.20 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         4 bond angles.  Worst is     6.5 sigs    93.52 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      0.0109         1.308  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.669       1.506      -0.163       0.039      -4.192    A|187:CB=CG (PRO)
       1.418       1.336      -0.082       0.023      -3.556    A|185:C(THR)=A|186:N(HIS)
       1.606       1.525      -0.081       0.026      -3.121    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.525     111.000      17.475       2.700       6.472    A|186:N=CA=C (HIS)
     136.564     121.700     -14.864       2.500      -5.946    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.318     111.000      14.682       2.700       5.438    B|218:N=CA=C (GLU)
      96.926     111.000      14.074       2.700       5.213    B|222:N=CA=C (PHE)
     134.040     121.700     -12.340       2.500      -4.936    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     124.679     112.100     -12.579       2.600      -4.838    A|87:N=CA=C (PRO)
     133.248     121.700     -11.548       2.500      -4.619    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     125.654     115.300     -10.354       2.300      -4.502    B|215:CA=CB=CG (LEU)
     137.530     127.000     -10.530       2.400      -4.387    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      99.364     111.000      11.636       2.700       4.310    A|86:N=CA=C (ASP)
     129.150     117.100     -12.050       2.800      -4.304    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.188     111.000     -11.188       2.700      -4.144    B|86:N=CA=C (ASP)
     128.690     117.100     -11.590       2.800      -4.139    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     100.046     111.000      10.954       2.700       4.057    B|155:N=CA=C (TRP)
     131.773     121.700     -10.073       2.500      -4.029    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     112.000     120.600       8.600       2.200       3.909    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.412     111.000     -10.412       2.700      -3.856    B|122:N=CA=C (LYS)
     131.300     121.700      -9.600       2.500      -3.840    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.800     117.100     -10.700       2.800      -3.821    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     113.940     121.100       7.160       1.900       3.769    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     117.881     110.400      -7.481       2.000      -3.740    B|89:CB=CA=C (GLU)
     130.980     121.700      -9.280       2.500      -3.712    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     102.483     112.100       9.617       2.600       3.699    A|216:N=CA=C (PRO)
     117.231     110.600      -6.631       1.800      -3.684    A|9:N=CA=CB (ARG)
     112.545     120.100       7.555       2.100       3.597    B|9:CA=C=O (ARG)
     130.689     121.700      -8.989       2.500      -3.596    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.271     110.500     -10.771       3.000      -3.590    B|104:CD1=CG=CD2 (LEU)
      98.702     102.600       3.898       1.100       3.544    A|187:N=CA=CB (PRO)
     120.255     111.000      -9.255       2.700      -3.428    A|147:N=CA=C (LYS)
     130.182     121.700      -8.482       2.500      -3.393    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.179     121.700      -8.479       2.500      -3.392    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     120.072     111.000      -9.072       2.700      -3.360    B|215:N=CA=C (LEU)
     119.924     111.000      -8.924       2.700      -3.305    B|147:N=CA=C (LYS)
     120.555     113.400      -7.155       2.200      -3.252    B|85:CA=CB=CG (ASN)
     119.686     111.000      -8.686       2.700      -3.217    A|239:N=CA=C (ASN)
     129.649     121.700      -7.949       2.500      -3.180    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     119.554     111.000      -8.554       2.700      -3.168    B|239:N=CA=C (ASN)
     116.690     110.400      -6.290       2.000      -3.145    B|217:CB=CA=C (GLU)
     116.151     110.200      -5.951       1.900      -3.132    B|215:CB=CA=C (LEU)
     125.801     117.100      -8.701       2.800      -3.108    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.185     113.400      -6.785       2.200      -3.084    B|178:CA=CB=CG (GLU)
     116.113     110.300      -5.813       1.900      -3.059    A|154:N=CA=CB (THR)
     129.271     121.700      -7.571       2.500      -3.029    B|241:C(THR)=B|242:N(THR)=B|242:CA(THR)
     125.560     117.100      -8.460       2.800      -3.022    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.848      90.000      87.152      20.000       4.358    B|81:CA=CB=CG=CD1 (PHE)
       8.522      90.000      81.478      20.000       4.074    A|81:CA=CB=CG=CD1 (PHE)
       8.837      90.000      81.163      20.000       4.058    B|53:CA=CB=CG=CD1 (TRP)
       9.425      90.000      80.575      20.000       4.029    A|53:CA=CB=CG=CD1 (TRP)
     121.569     180.000      58.431      15.000       3.895    B|220:CA=CB=CG=SD (MET)
      12.165      90.000      77.835      20.000       3.892    A|139:CA=CB=CG=CD1 (TYR)
      12.705      90.000      77.295      20.000       3.865    B|139:CA=CB=CG=CD1 (TYR)
    -122.888    -180.000     -57.112      15.000      -3.807    B|287:N=CA=CB=SG (CYS)
    -123.201    -180.000     -56.799      15.000      -3.787    B|184:CB=CG=CD=NE (ARG)
    -123.630    -180.000     -56.370      15.000      -3.758    B|22:CG=CD=CE=NZ (LYS)
    -123.826    -180.000     -56.174      15.000      -3.745    A|287:N=CA=CB=SG (CYS)
    -116.008     -60.000      56.008      15.000       3.734    A|220:N=CA=CB=CG (MET)
     124.028     180.000      55.972      15.000       3.731    B|217:CA=CB=CG=CD (GLU)
    -124.397    -180.000     -55.603      15.000      -3.707    A|60:N=CA=CB=CG (MET)
     115.278      60.000     -55.278      15.000      -3.685    B|289:CA=CB=CG=CD2 (LEU)
    -125.024    -180.000     -54.976      15.000      -3.665    B|60:N=CA=CB=CG (MET)
     114.904      60.000     -54.904      15.000      -3.660    A|289:CA=CB=CG=CD2 (LEU)
     125.150     180.000      54.850      15.000       3.657    B|217:N=CA=CB=CG (GLU)
    -125.287    -180.000     -54.713      15.000      -3.648    A|106:CA=CB=CG=CD (LYS)
     125.777     180.000      54.223      15.000       3.615    A|204:CA=CB=CG1=CD1 (ILE)
    -113.894     -60.000      53.894      15.000       3.593    A|93:CA=CB=CG=CD2 (LEU)
     126.506     180.000      53.494      15.000       3.566    A|122:CA=CB=CG=CD (LYS)
    -126.661    -180.000     -53.339      15.000      -3.556    B|289:N=CA=CB=CG (LEU)
    -113.315     -60.000      53.315      15.000       3.554    A|230:N=CA=CB=CG (LYS)
     126.689     180.000      53.311      15.000       3.554    B|104:CA=CB=CG=CD2 (LEU)
    -126.872    -180.000     -53.128      15.000      -3.542    A|289:N=CA=CB=CG (LEU)
    -126.962    -180.000     -53.038      15.000      -3.536    B|242:N=CA=CB=CG2 (THR)
     127.061     180.000      52.939      15.000       3.529    A|89:CA=CB=CG=CD (GLU)
    -112.785     -60.000      52.785      15.000       3.519    A|206:CB=CG=CD=CE (LYS)
    -112.475     -60.000      52.475      15.000       3.498    B|206:CB=CG=CD=CE (LYS)
     112.128      60.000     -52.128      15.000      -3.475    A|234:CG=CD=CE=NZ (LYS)
    -128.173    -180.000     -51.827      15.000      -3.455    B|208:N=CA=CB=CG (LEU)
     111.646      60.000     -51.646      15.000      -3.443    B|154:N=CA=CB=CG2 (THR)
     128.697     180.000      51.303      15.000       3.420    A|111:CA=CB=CG=CD2 (LEU)
       8.994      60.000      51.006      15.000       3.400    B|12:CA=CB=CG=CD2 (LEU)
     129.322     180.000      50.678      15.000       3.379    B|111:CA=CB=CG=CD2 (LEU)
      10.064      60.000      49.936      15.000       3.329    B|215:N=CA=CB=CG (LEU)
     130.393     180.000      49.607      15.000       3.307    A|16:CG=CD=CE=NZ (LYS)
    -130.417    -180.000     -49.583      15.000      -3.306    A|275:CA=CB=CG=CD (ARG)
    -109.154     -60.000      49.154      15.000       3.277    B|181:N=CA=CB=CG (GLU)
    -130.855    -180.000     -49.145      15.000      -3.276    B|275:CA=CB=CG=CD (ARG)
    -108.804     -60.000      48.804      15.000       3.254    A|184:CB=CG=CD=NE (ARG)
     131.610     180.000      48.390      15.000       3.226    A|94:CA=CB=CG=CD (GLU)
    -132.341    -180.000     -47.659      15.000      -3.177    A|186:N=CA=CB=CG (HIS)
    -153.513     -90.000      63.513      20.000       3.176    A|186:CA=CB=CG=ND1 (HIS)
    -132.661    -180.000     -47.339      15.000      -3.156    A|12:N=CA=CB=CG (LEU)
    -107.086     -60.000      47.086      15.000       3.139    A|181:N=CA=CB=CG (GLU)
    -133.999    -180.000     -46.001      15.000      -3.067    B|20:N=CA=CB=CG (LEU)
    -134.055    -180.000     -45.945      15.000      -3.063    A|184:N=CA=CB=CG (ARG)
    -105.773     -60.000      45.773      15.000       3.052    B|31:N=CA=CB=CG (LEU)
    -134.256    -180.000     -45.744      15.000      -3.050    B|260:N=CA=CB=CG (MET)
    -134.352    -180.000     -45.648      15.000      -3.043    B|9:N=CA=CB=CG (ARG)
    -134.660    -180.000     -45.340      15.000      -3.023    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
       0.108       0.020       5.400    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.078       0.020       3.900    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
       0.064       0.020       3.216    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
       0.060       0.020       3.020    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
       2.309       3.270       0.961       0.200       4.806    A|185:C(THR)=A|186:O(HIS)
       2.926       3.860       0.934       0.200       4.670    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.985       3.880       0.895       0.200       4.474    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.985       3.840       0.855       0.200       4.276    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.016       3.860       0.844       0.200       4.219    A|215:CD2(LEU)=A|220:CG(MET)
       3.032       3.870       0.838       0.200       4.192    B|215:CB(LEU)=B|216:CA(PRO)
       2.686       3.520       0.834       0.200       4.172    B|184:CG=NH1 (ARG)
       2.612       3.440       0.828       0.200       4.139    B|222:O(PHE)=B|223:CB(MET)
       2.252       3.040       0.788       0.200       3.939    A|216:O(PRO)=A|217:O(GLU)
       2.423       3.190       0.767       0.200       3.837    A|186:O(HIS)=A|187:CD(PRO)
       2.278       3.040       0.762       0.200       3.810    B|185:O(THR)=B|186:O(HIS)
       2.832       3.590       0.758       0.200       3.791    B|111:CA=CD1 (LEU)
       2.833       3.590       0.757       0.200       3.785    A|111:CA=CD1 (LEU)
       3.064       3.820       0.756       0.200       3.780    A|215:CD2(LEU)=A|220:SD(MET)
       2.719       3.440       0.721       0.200       3.605    A|93:O(LEU)=A|94:CB(GLU)
       2.755       3.470       0.715       0.200       3.574    B|218:O(GLU)=B|219:CB(THR)
       2.835       3.540       0.705       0.200       3.526    B|122:CB=CE (LYS)
       2.569       3.270       0.701       0.200       3.506    A|216:C(PRO)=A|217:O(GLU)
       2.874       3.550       0.676       0.200       3.379    B|86:N(ASP)=B|87:CA(PRO)
       2.914       3.590       0.676       0.200       3.378    B|31:CA=CD2 (LEU)
       2.600       3.270       0.670       0.200       3.351    B|9:O(ARG)=B|10:C(PRO)
       2.372       3.040       0.668       0.200       3.341    B|219:O(THR)=B|222:O(PHE)
       2.923       3.590       0.667       0.200       3.336    A|247:CA=CD2 (LEU)
       2.799       3.460       0.661       0.200       3.306    B|185:O=CG2 (THR)
       3.201       3.860       0.659       0.200       3.293    B|12:CD1(LEU)=B|19:CB(PRO)
       2.614       3.270       0.656       0.200       3.281    A|217:O(GLU)=A|218:C(GLU)
       2.736       3.390       0.654       0.200       3.270    B|57:C=CG2 (ILE)
       2.921       3.570       0.649       0.200       3.247    B|18:CA(VAL)=B|19:CD(PRO)
       2.622       3.270       0.648       0.200       3.240    A|91:O(SER)=A|92:C(GLY)
       2.947       3.590       0.643       0.200       3.216    A|289:CA=CD1 (LEU)
       2.950       3.590       0.640       0.200       3.199    B|289:CA=CD1 (LEU)
       2.194       2.820       0.626       0.200       3.128    A|217:O(GLU)=A|219:N(THR)
       2.295       2.920       0.625       0.200       3.127    A|186:N=O (HIS)
       2.947       3.570       0.623       0.200       3.114    A|86:CA(ASP)=A|87:CD(PRO)
       3.048       3.670       0.622       0.200       3.111    B|215:CB(LEU)=B|216:C(PRO)
       2.420       3.040       0.620       0.200       3.098    A|86:O(ASP)=A|89:O(GLU)
       2.973       3.590       0.617       0.200       3.083    B|104:CA=CD1 (LEU)
       2.776       3.390       0.614       0.200       3.072    B|204:C=CG2 (ILE)
       3.230       3.840       0.610       0.200       3.049    B|89:CG(GLU)=B|90:CD(PRO)
       2.964       3.570       0.606       0.200       3.030    B|109:CA(LEU)=B|110: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)
             5.80                B|178:O (GLU)        
             5.70                B|207:CG1 (ILE)      
             4.89                A|7:O (THR)          
             4.67                B|207:CD1 (ILE)      
             4.63                A|183:OG (SER)       
             4.44                A|183:CB (SER)       
             4.33                B|178:CB (GLU)       
             4.30                A|156:N (ASP)        
             4.28                B|156:N (ASP)        
             3.76                B|178:C (GLU)        
             3.75                A|7:C (THR)          
             3.66                B|207:CB (ILE)       
             3.52                A|7:CB (THR)         
             3.31                B|207:O (ILE)        
             3.09                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
            97.35                A|35:CG (GLN)        
            97.35                B|35:CG (GLN)        
            95.08                A|154:CG2 (THR)      
            95.08                B|154:CG2 (THR)      
            90.30                B|35:OE1 (GLN)       
            90.30                A|35:OE1 (GLN)       
            88.41                B|104:CD1 (LEU)      
            88.41                A|104:CD1 (LEU)      
            88.21                B|177:NE2 (GLN)      
            88.21                A|177:NE2 (GLN)      
            86.95                B|234:CD (LYS)       
            86.95                A|234:CD (LYS)       
            86.39                B|177:OE1 (GLN)      
            86.39                A|177:OE1 (GLN)      
            86.33                A|104:CD2 (LEU)      
            86.33                B|104:CD2 (LEU)      
            85.69                A|154:OG1 (THR)      
            85.69                B|154:OG1 (THR)      
            85.38                A|260:CG (MET)       
            85.38                B|260:CG (MET)       
            83.62                B|22:CG (LYS)        
            83.62                A|22:CG (LYS)        
            83.53                A|234:CG (LYS)       
            83.53                B|234:CG (LYS)       
            83.43                A|26:OE2 (GLU)       
            83.43                B|26:OE2 (GLU)       
            79.73                A|260:CE (MET)       
            79.73                B|260:CE (MET)       
            76.86                B|26:OE1 (GLU)       
            76.86                A|26:OE1 (GLU)       
            71.87                A|35:NE2 (GLN)       
            71.87                B|35:NE2 (GLN)       
            70.17                B|178:OE2 (GLU)      
            67.98                B|22:CD (LYS)        
            67.98                A|22:CD (LYS)        
            65.31                B|178:CD (GLU)       
            60.35                A|23:CE1 (TYR)       
            60.35                B|23:CE1 (TYR)       
            60.24                B|178:OE1 (GLU)      
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.812
        15.1     A|186:C(HIS)        
        15.1     A|186:O(HIS)        
        12.5     A|217:O(GLU)        
        11.7     A|187:CD(PRO)       
        11.0     A|187:N(PRO)        
        10.9     A|186:CA(HIS)       
         9.7     A|185:C(THR)        
         9.5     A|215:CD2(LEU)      
         9.3     B|215:CB(LEU)       
         9.2     A|187:CA(PRO)       
         8.4     A|186:N(HIS)        
         8.4     A|86:CA(ASP)        
         8.2     B|222:O(PHE)        
         8.1     B|215:CA(LEU)       
         8.0     A|247:CD2(LEU)      
         7.9     A|86:N(ASP)         
         7.8     B|186:CA(HIS)       
         7.7     A|90:CG(PRO)        
         7.5     B|187:CA(PRO)       
         7.4     A|89:CG(GLU)        
         7.2     B|155:C(TRP)        
         7.1     B|10:C(PRO)         
         6.8     A|85:C(ASN)         
         6.8     A|87:CB(PRO)        
         6.7     B|86:CA(ASP)        
         6.6     A|10:C(PRO)         
         6.6     B|186:C(HIS)        
         6.4     A|91:C(SER)         
         6.3     A|90:C(PRO)         
         6.3     A|216:O(PRO)        
         6.3     A|109:CA(LEU)       
         6.2     A|185:O(THR)        
         6.1     B|186:O(HIS)        
         6.1     A|86:O(ASP)         
         6.1     B|9:C(ARG)          
         6.0     A|10:CA(PRO)        
         6.0     B|10:CA(PRO)        
         6.0     B|185:O(THR)        
         6.0     B|184:CG(ARG)       
         5.9     A|187:C(PRO)        
         5.9     A|93:O(LEU)         
         5.8     B|90:CD(PRO)        
         5.8     B|243:CG1(VAL)      
         5.8     A|91:O(SER)         
         5.8     A|58:CD2(LEU)       
         5.8     A|87:CA(PRO)        
         5.7     B|9:CA(ARG)         
         5.7     A|90:O(PRO)         
         5.6     B|187:N(PRO)        
         5.6     B|9:O(ARG)          
         5.5     A|87:C(PRO)         
         5.5     B|216:CA(PRO)       
         5.4     B|215:C(LEU)        
         5.4     B|223:CB(MET)       
         5.4     A|9:CA(ARG)         
         5.3     A|11:C(PRO)         
         5.3     B|222:C(PHE)        
         5.2     A|218:C(GLU)        
         5.2     A|11:CA(PRO)        
         5.1     B|86:N(ASP)         
         5.1     A|84:C(VAL)         
         5.1     B|87:CA(PRO)        
         5.1     B|218:N(GLU)        
         5.1     B|104:CD1(LEU)      
         5.0     A|94:CB(GLU)        
         5.0     B|109:CA(LEU)       
         4.9     A|216:C(PRO)        
         4.9     B|122:CB(LYS)       
         4.7     A|219:N(THR)        
         4.7     B|155:CA(TRP)       
         4.7     B|12:CA(LEU)        
         4.6     B|90:C(PRO)         
         4.6     B|218:O(GLU)        
         4.6     B|219:O(THR)        
         4.6     B|122:N(LYS)        
         4.6     A|220:SD(MET)       
         4.5     A|247:CA(LEU)       
         4.5     B|84:C(VAL)         
         4.5     B|89:CA(GLU)        
         4.5     B|218:CA(GLU)       
         4.4     A|92:C(GLY)         
         4.4     B|156:CA(ASP)       
         4.4     B|86:C(ASP)         
         4.4     B|219:CB(THR)       
         4.3     A|93:C(LEU)         
         4.3     B|156:N(ASP)        
         4.3     B|222:CA(PHE)       
         4.3     B|184:NH1(ARG)      
         4.2     B|185:C(THR)        
         4.2     B|247:CD1(LEU)      
         4.2     B|85:CA(ASN)        
         4.2     B|111:CA(LEU)       
         4.2     B|46:CA(TYR)        
         4.2     A|89:O(GLU)         
         4.2     A|46:CA(TYR)        
         4.1     A|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     A|90:CA(PRO)        
         4.1     B|10:N(PRO)         
         4.1     A|84:CA(VAL)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
