 
 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       0.544      2796.16       0.593
     ANGL bond angles (degs)        6406       2.000        1.29       0.808      8367.06       1.306
     TORS split-harmonic tors       1049       0.000       23.18       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.18                  3173.27       3.025
     TRIG.onal planes (angs)         110       2.000      0.0087       0.433        41.31       0.376
     PLAN general plane (angs)       666       5.000      0.0169       0.843      2368.98       3.557
     BCORrelations (angs*2)         4718      20.000       1.596       0.272      6998.27       1.483
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5135       4.000                             32913.14
     CHIRAL (gelly semiharmon)       584       5.000                                21.60
     SIM similarity restraint for NCS and/or TARGET                               6054.95
     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                           3.12 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond lengths. Worst is     5.6 sigs     1.72 Angs A|187:CB=CG (PRO)
 WARNING:         5 bond angles.  Worst is     6.3 sigs    93.92 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.1 sigs     0.10 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD

 Weighted rms      0.0107         1.293  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.725       1.506      -0.219       0.039      -5.613    A|187:CB=CG (PRO)
       1.417       1.336      -0.081       0.023      -3.517    A|185:C(THR)=A|186:N(HIS)
       1.613       1.525      -0.088       0.026      -3.374    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      93.919     111.000      17.081       2.700       6.326    A|186:N=CA=C (HIS)
     136.081     121.700     -14.381       2.500      -5.752    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      96.729     111.000      14.271       2.700       5.285    B|218:N=CA=C (GLU)
     134.898     121.700     -13.198       2.500      -5.279    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.989     111.000      14.011       2.700       5.189    B|222:N=CA=C (PHE)
      98.424     111.000      12.576       2.700       4.658    A|86:N=CA=C (ASP)
     129.866     117.100     -12.766       2.800      -4.559    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.750     121.700     -11.050       2.500      -4.420    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     129.157     117.100     -12.057       2.800      -4.306    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     123.053     112.100     -10.953       2.600      -4.213    A|87:N=CA=C (PRO)
     122.135     111.000     -11.135       2.700      -4.124    B|86:N=CA=C (ASP)
     131.776     121.700     -10.076       2.500      -4.030    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     136.593     127.000      -9.593       2.400      -3.997    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     100.335     111.000      10.665       2.700       3.950    B|155:N=CA=C (TRP)
     131.165     121.700      -9.465       2.500      -3.786    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     113.954     121.100       7.146       1.900       3.761    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.152     111.000     -10.152       2.700      -3.760    B|122:N=CA=C (LYS)
     131.030     121.700      -9.330       2.500      -3.732    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     102.535     112.100       9.565       2.600       3.679    A|216:N=CA=C (PRO)
     127.284     117.100     -10.184       2.800      -3.637    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     121.063     110.500     -10.563       3.000      -3.521    B|104:CD1=CG=CD2 (LEU)
     130.463     121.700      -8.763       2.500      -3.505    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.335     115.300      -8.035       2.300      -3.494    B|215:CA=CB=CG (LEU)
     120.379     111.000      -9.379       2.700      -3.474    B|186:N=CA=C (HIS)
     120.359     111.000      -9.359       2.700      -3.466    A|147:N=CA=C (LYS)
     113.178     120.600       7.422       2.200       3.374    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     126.498     117.100      -9.398       2.800      -3.357    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.999     121.700      -8.299       2.500      -3.320    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     102.062     111.000       8.938       2.700       3.311    A|93:N=CA=C (LEU)
     121.345     113.100      -8.245       2.500      -3.298    B|88:N=CA=C (GLY)
     120.654     113.400      -7.254       2.200      -3.297    B|178:CA=CB=CG (GLU)
     116.483     110.600      -5.883       1.800      -3.268    A|9:N=CA=CB (ARG)
     119.818     111.000      -8.818       2.700      -3.266    B|239:N=CA=C (ASN)
     119.790     111.000      -8.790       2.700      -3.256    A|239:N=CA=C (ASN)
     116.889     110.400      -6.489       2.000      -3.245    B|217:CB=CA=C (GLU)
     116.323     110.200      -6.123       1.900      -3.223    B|215:CB=CA=C (LEU)
     119.598     111.000      -8.598       2.700      -3.184    B|147:N=CA=C (LYS)
     129.645     121.700      -7.945       2.500      -3.178    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     113.538     120.100       6.562       2.100       3.125    B|9:CA=C=O (ARG)
     129.509     121.700      -7.809       2.500      -3.124    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.160     110.300      -5.860       1.900      -3.084    A|154:N=CA=CB (THR)
     120.184     113.400      -6.784       2.200      -3.084    B|85:CA=CB=CG (ASN)
     123.854     119.300      -4.554       1.500      -3.036    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     104.355     110.400       6.045       2.000       3.022    B|178:CB=CA=C (GLU)
     100.186     103.800       3.614       1.200       3.012    A|187:CG=CD=N (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.959      90.000      87.041      20.000       4.352    B|81:CA=CB=CG=CD1 (PHE)
       8.591      90.000      81.409      20.000       4.070    B|53:CA=CB=CG=CD1 (TRP)
       8.603      90.000      81.397      20.000       4.070    A|81:CA=CB=CG=CD1 (PHE)
       9.233      90.000      80.767      20.000       4.038    A|53:CA=CB=CG=CD1 (TRP)
     120.633     180.000      59.367      15.000       3.958    B|220:CA=CB=CG=SD (MET)
     121.140     180.000      58.860      15.000       3.924    B|217:CA=CB=CG=CD (GLU)
      12.078      90.000      77.922      20.000       3.896    A|139:CA=CB=CG=CD1 (TYR)
      12.584      90.000      77.416      20.000       3.871    B|139:CA=CB=CG=CD1 (TYR)
    -117.350     -60.000      57.350      15.000       3.823    A|220:N=CA=CB=CG (MET)
    -122.879    -180.000     -57.121      15.000      -3.808    A|60:N=CA=CB=CG (MET)
    -123.054    -180.000     -56.946      15.000      -3.796    B|287:N=CA=CB=SG (CYS)
    -123.590    -180.000     -56.410      15.000      -3.761    B|60:N=CA=CB=CG (MET)
    -123.743    -180.000     -56.257      15.000      -3.750    A|287:N=CA=CB=SG (CYS)
    -123.837    -180.000     -56.163      15.000      -3.744    B|22:CG=CD=CE=NZ (LYS)
    -115.727     -60.000      55.727      15.000       3.715    A|230:N=CA=CB=CG (LYS)
    -124.878    -180.000     -55.122      15.000      -3.675    A|106:CA=CB=CG=CD (LYS)
     125.190     180.000      54.810      15.000       3.654    B|104:CA=CB=CG=CD2 (LEU)
    -125.275    -180.000     -54.725      15.000      -3.648    B|184:CB=CG=CD=NE (ARG)
     114.631      60.000     -54.631      15.000      -3.642    B|289:CA=CB=CG=CD2 (LEU)
       5.480      60.000      54.520      15.000       3.635    B|12:CA=CB=CG=CD2 (LEU)
    -125.648    -180.000     -54.352      15.000      -3.623    B|208:N=CA=CB=CG (LEU)
     114.307      60.000     -54.307      15.000      -3.620    A|289:CA=CB=CG=CD2 (LEU)
     125.776     180.000      54.224      15.000       3.615    A|122:CA=CB=CG=CD (LYS)
    -113.580     -60.000      53.580      15.000       3.572    A|93:CA=CB=CG=CD2 (LEU)
    -113.518     -60.000      53.518      15.000       3.568    A|206:CB=CG=CD=CE (LYS)
    -126.730    -180.000     -53.270      15.000      -3.551    A|289:N=CA=CB=CG (LEU)
    -127.064    -180.000     -52.936      15.000      -3.529    B|242:N=CA=CB=CG2 (THR)
    -127.070    -180.000     -52.930      15.000      -3.529    B|289:N=CA=CB=CG (LEU)
    -112.842     -60.000      52.842      15.000       3.523    B|206:CB=CG=CD=CE (LYS)
     112.152      60.000     -52.152      15.000      -3.477    B|154:N=CA=CB=CG2 (THR)
     128.786     180.000      51.214      15.000       3.414    A|111:CA=CB=CG=CD2 (LEU)
     129.282     180.000      50.718      15.000       3.381    B|111:CA=CB=CG=CD2 (LEU)
     129.919     180.000      50.081      15.000       3.339    B|217:N=CA=CB=CG (GLU)
     129.990     180.000      50.010      15.000       3.334    A|94:CA=CB=CG=CD (GLU)
     130.003     180.000      49.997      15.000       3.333    A|16:CG=CD=CE=NZ (LYS)
     130.232     180.000      49.768      15.000       3.318    A|204:CA=CB=CG1=CD1 (ILE)
    -130.237    -180.000     -49.763      15.000      -3.318    B|9:N=CA=CB=CG (ARG)
    -130.291    -180.000     -49.709      15.000      -3.314    A|275:CA=CB=CG=CD (ARG)
    -130.472    -180.000     -49.528      15.000      -3.302    B|275:CA=CB=CG=CD (ARG)
     109.465      60.000     -49.465      15.000      -3.298    A|234:CG=CD=CE=NZ (LYS)
    -109.118     -60.000      49.118      15.000       3.275    A|184:CB=CG=CD=NE (ARG)
    -131.258    -180.000     -48.742      15.000      -3.249    B|20:N=CA=CB=CG (LEU)
    -108.663     -60.000      48.663      15.000       3.244    B|181:N=CA=CB=CG (GLU)
      11.523      60.000      48.477      15.000       3.232    B|215:N=CA=CB=CG (LEU)
    -131.696    -180.000     -48.304      15.000      -3.220    A|12:N=CA=CB=CG (LEU)
    -132.800    -180.000     -47.200      15.000      -3.147    A|186:N=CA=CB=CG (HIS)
    -106.817     -60.000      46.817      15.000       3.121    B|31:N=CA=CB=CG (LEU)
    -133.610    -180.000     -46.390      15.000      -3.093    B|260:N=CA=CB=CG (MET)
    -133.675    -180.000     -46.325      15.000      -3.088    A|184:N=CA=CB=CG (ARG)
    -106.129     -60.000      46.129      15.000       3.075    A|181:N=CA=CB=CG (GLU)
    -151.280     -90.000      61.280      20.000       3.064    A|186:CA=CB=CG=ND1 (HIS)
    -134.513    -180.000     -45.487      15.000      -3.032    A|122:N=CA=CB=CG (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.102       0.020       5.101    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.303       3.270       0.967       0.200       4.833    A|185:C(THR)=A|186:O(HIS)
       2.942       3.860       0.918       0.200       4.589    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.044       3.880       0.836       0.200       4.178    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.627       3.440       0.813       0.200       4.066    B|222:O(PHE)=B|223:CB(MET)
       2.710       3.520       0.810       0.200       4.052    B|184:CG=NH1 (ARG)
       3.050       3.860       0.810       0.200       4.049    A|215:CD2(LEU)=A|220:CG(MET)
       3.078       3.870       0.792       0.200       3.960    B|215:CB(LEU)=B|216:CA(PRO)
       2.425       3.190       0.765       0.200       3.825    A|186:O(HIS)=A|187:CD(PRO)
       3.083       3.840       0.757       0.200       3.785    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.841       3.590       0.749       0.200       3.745    A|111:CA=CD1 (LEU)
       2.844       3.590       0.746       0.200       3.729    B|111:CA=CD1 (LEU)
       2.307       3.040       0.733       0.200       3.667    A|216:O(PRO)=A|217:O(GLU)
       3.089       3.820       0.731       0.200       3.656    A|215:CD2(LEU)=A|220:SD(MET)
       2.325       3.040       0.715       0.200       3.574    B|185:O(THR)=B|186:O(HIS)
       2.841       3.550       0.709       0.200       3.543    B|86:N(ASP)=B|87:CA(PRO)
       2.734       3.440       0.706       0.200       3.531    A|93:O(LEU)=A|94:CB(GLU)
       2.841       3.540       0.699       0.200       3.493    B|122:CB=CE (LYS)
       2.785       3.470       0.685       0.200       3.427    B|218:O(GLU)=B|219:CB(THR)
       2.776       3.460       0.684       0.200       3.422    B|185:O=CG2 (THR)
       2.586       3.270       0.684       0.200       3.422    A|216:C(PRO)=A|217:O(GLU)
       2.891       3.570       0.679       0.200       3.397    B|18:CA(VAL)=B|19:CD(PRO)
       2.923       3.590       0.667       0.200       3.334    B|31:CA=CD2 (LEU)
       2.272       2.920       0.648       0.200       3.239    A|186:N=O (HIS)
       2.944       3.590       0.646       0.200       3.232    A|289:CA=CD1 (LEU)
       2.744       3.390       0.646       0.200       3.229    B|57:C=CG2 (ILE)
       2.926       3.570       0.644       0.200       3.219    A|86:CA(ASP)=A|87:CD(PRO)
       2.952       3.590       0.638       0.200       3.192    B|289:CA=CD1 (LEU)
       2.633       3.270       0.637       0.200       3.184    A|217:O(GLU)=A|218:C(GLU)
       2.635       3.270       0.635       0.200       3.176    A|91:O(SER)=A|92:C(GLY)
       3.248       3.880       0.632       0.200       3.161    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.958       3.590       0.632       0.200       3.158    A|247:CA=CD2 (LEU)
       2.188       2.820       0.632       0.200       3.158    A|217:O(GLU)=A|219:N(THR)
       2.410       3.040       0.630       0.200       3.151    B|219:O(THR)=B|222:O(PHE)
       2.643       3.270       0.627       0.200       3.137    B|9:O(ARG)=B|10:C(PRO)
       2.971       3.590       0.619       0.200       3.093    B|104:CA=CD1 (LEU)
       2.660       3.270       0.610       0.200       3.048    A|86:O(ASP)=A|87:C(PRO)
       2.784       3.390       0.606       0.200       3.031    B|204:C=CG2 (ILE)
       2.987       3.590       0.603       0.200       3.014    B|208:CA=CD1 (LEU)
       2.967       3.570       0.603       0.200       3.014    B|109:CA(LEU)=B|110:CD(PRO)
       2.987       3.590       0.603       0.200       3.013    A|31:CA=CD1 (LEU)
       2.988       3.590       0.602       0.200       3.009    B|12:CA=CD2 (LEU)
 

  Have      0 atom centres with inverted chirality and 
            7 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)
             6.20                B|178:O (GLU)        
             5.58                B|207:CG1 (ILE)      
             4.99                A|183:OG (SER)       
             4.55                B|207:CD1 (ILE)      
             4.48                A|7:O (THR)          
             4.35                A|156:N (ASP)        
             4.32                B|156:N (ASP)        
             4.24                B|178:CB (GLU)       
             4.08                A|183:CB (SER)       
             3.92                B|207:O (ILE)        
             3.91                A|7:C (THR)          
             3.66                B|207:CB (ILE)       
             3.62                B|178:C (GLU)        
             3.43                A|7:CB (THR)         
             3.21                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                B|35:CG (GLN)        
            97.34                A|35:CG (GLN)        
            95.14                A|154:CG2 (THR)      
            95.14                B|154:CG2 (THR)      
            90.39                B|35:OE1 (GLN)       
            90.39                A|35:OE1 (GLN)       
            88.61                B|104:CD1 (LEU)      
            88.61                A|104:CD1 (LEU)      
            88.04                B|177:NE2 (GLN)      
            88.04                A|177:NE2 (GLN)      
            87.32                A|234:CD (LYS)       
            87.32                B|234:CD (LYS)       
            86.34                B|104:CD2 (LEU)      
            86.34                A|104:CD2 (LEU)      
            86.32                B|177:OE1 (GLN)      
            86.32                A|177:OE1 (GLN)      
            85.27                B|154:OG1 (THR)      
            85.27                A|154:OG1 (THR)      
            85.06                B|260:CG (MET)       
            85.06                A|260:CG (MET)       
            83.60                B|26:OE2 (GLU)       
            83.60                A|26:OE2 (GLU)       
            83.13                A|22:CG (LYS)        
            83.13                B|22:CG (LYS)        
            82.18                B|234:CG (LYS)       
            82.18                A|234:CG (LYS)       
            80.00                A|260:CE (MET)       
            80.00                B|260:CE (MET)       
            76.72                B|26:OE1 (GLU)       
            76.72                A|26:OE1 (GLU)       
            72.25                A|35:NE2 (GLN)       
            72.25                B|35:NE2 (GLN)       
            70.53                B|178:OE2 (GLU)      
            69.78                A|22:CD (LYS)        
            69.78                B|22:CD (LYS)        
            65.25                B|178:CD (GLU)       
            61.61                A|23:CE1 (TYR)       
            61.61                B|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.737
        15.3     A|186:O(HIS)        
        14.3     A|186:C(HIS)        
        12.0     A|217:O(GLU)        
        11.2     A|187:CD(PRO)       
        10.7     A|186:CA(HIS)       
        10.2     A|187:N(PRO)        
         9.4     A|185:C(THR)        
         9.1     A|215:CD2(LEU)      
         8.5     A|86:CA(ASP)        
         8.4     A|186:N(HIS)        
         8.0     B|215:CB(LEU)       
         7.9     A|86:N(ASP)         
         7.9     A|187:CA(PRO)       
         7.9     B|215:CA(LEU)       
         7.8     A|247:CD2(LEU)      
         7.7     B|222:O(PHE)        
         7.5     B|186:CA(HIS)       
         7.5     B|155:C(TRP)        
         7.4     A|90:CG(PRO)        
         7.0     A|85:C(ASN)         
         6.9     A|87:CB(PRO)        
         6.8     A|10:C(PRO)         
         6.7     B|10:C(PRO)         
         6.6     B|187:CA(PRO)       
         6.6     A|89:CG(GLU)        
         6.4     B|186:C(HIS)        
         6.4     B|86:CA(ASP)        
         6.3     A|109:CA(LEU)       
         6.0     B|215:C(LEU)        
         6.0     A|86:O(ASP)         
         6.0     A|90:C(PRO)         
         5.9     A|91:C(SER)         
         5.8     B|185:O(THR)        
         5.8     A|93:O(LEU)         
         5.8     B|187:N(PRO)        
         5.8     A|185:O(THR)        
         5.7     A|216:O(PRO)        
         5.7     A|87:CA(PRO)        
         5.7     B|184:CG(ARG)       
         5.6     B|90:CD(PRO)        
         5.6     A|58:CD2(LEU)       
         5.5     A|10:CA(PRO)        
         5.5     A|91:O(SER)         
         5.4     B|243:CG1(VAL)      
         5.4     B|87:CA(PRO)        
         5.4     B|186:O(HIS)        
         5.3     B|10:CA(PRO)        
         5.3     A|87:C(PRO)         
         5.3     B|223:CB(MET)       
         5.3     B|86:N(ASP)         
         5.2     A|11:C(PRO)         
         5.2     A|187:C(PRO)        
         5.2     A|90:O(PRO)         
         5.1     A|94:CB(GLU)        
         5.1     B|222:C(PHE)        
         5.1     A|218:C(GLU)        
         5.0     B|109:CA(LEU)       
         5.0     B|9:C(ARG)          
         5.0     A|11:CA(PRO)        
         5.0     B|9:CA(ARG)         
         5.0     B|9:O(ARG)          
         4.9     A|9:CA(ARG)         
         4.9     B|216:CA(PRO)       
         4.9     B|104:CD1(LEU)      
         4.9     B|218:N(GLU)        
         4.8     B|12:CA(LEU)        
         4.8     B|90:CA(PRO)        
         4.8     B|122:CB(LYS)       
         4.8     A|216:C(PRO)        
         4.7     A|11:N(PRO)         
         4.7     B|155:CA(TRP)       
         4.7     A|90:CA(PRO)        
         4.7     A|219:N(THR)        
         4.7     A|86:OD1(ASP)       
         4.7     A|187:CB(PRO)       
         4.6     B|156:N(ASP)        
         4.6     A|93:C(LEU)         
         4.5     B|218:O(GLU)        
         4.5     B|85:CA(ASN)        
         4.5     B|86:C(ASP)         
         4.4     A|220:SD(MET)       
         4.4     B|89:CA(GLU)        
         4.4     B|156:CA(ASP)       
         4.4     A|84:C(VAL)         
         4.4     B|122:N(LYS)        
         4.4     B|218:CA(GLU)       
         4.4     A|187:CG(PRO)       
         4.3     B|90:C(PRO)         
         4.3     B|219:O(THR)        
         4.3     B|101:CA(PRO)       
         4.3     B|219:CB(THR)       
         4.3     A|92:C(GLY)         
         4.2     B|46:CA(TYR)        
         4.2     A|247:CA(LEU)       
         4.2     A|89:O(GLU)         
         4.2     A|46:CA(TYR)        
         4.1     B|111:CA(LEU)       
         4.1     B|222:CA(PHE)       
         4.1     A|216:CD(PRO)       
         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)
