 
 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       0.545      2800.59       0.594
     ANGL bond angles (degs)        6406       2.000        1.29       0.807      8341.73       1.302
     TORS split-harmonic tors       1049       0.000       23.18       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.18                  3174.09       3.026
     TRIG.onal planes (angs)         110       2.000      0.0087       0.436        41.83       0.380
     PLAN general plane (angs)       666       5.000      0.0168       0.842      2358.45       3.541
     BCORrelations (angs*2)         4718      20.000       1.599       0.273      7021.03       1.488
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5140       4.000                             32869.62
     CHIRAL (gelly semiharmon)       584       5.000                                18.44
     SIM similarity restraint for NCS and/or TARGET                               6026.34
     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     5.4 sigs     1.72 Angs A|187:CB=CG (PRO)
 WARNING:         5 bond angles.  Worst is     6.3 sigs    94.06 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.0 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         1.291  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.716       1.506      -0.210       0.039      -5.384    A|187:CB=CG (PRO)
       1.415       1.336      -0.079       0.023      -3.439    A|185:C(THR)=A|186:N(HIS)
       1.608       1.525      -0.083       0.026      -3.174    B|215:CA=C (LEU)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.064     111.000      16.936       2.700       6.273    A|186:N=CA=C (HIS)
     135.836     121.700     -14.136       2.500      -5.654    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.970     121.700     -13.270       2.500      -5.308    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      96.907     111.000      14.093       2.700       5.220    B|218:N=CA=C (GLU)
      97.065     111.000      13.935       2.700       5.161    B|222:N=CA=C (PHE)
      98.311     111.000      12.689       2.700       4.700    A|86:N=CA=C (ASP)
     130.038     117.100     -12.938       2.800      -4.621    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     132.939     121.700     -11.239       2.500      -4.496    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     129.426     117.100     -12.326       2.800      -4.402    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     131.713     121.700     -10.013       2.500      -4.005    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.786     111.000     -10.786       2.700      -3.995    B|86:N=CA=C (ASP)
     113.570     121.100       7.530       1.900       3.963    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     122.311     112.100     -10.211       2.600      -3.927    A|87:N=CA=C (PRO)
     100.431     111.000      10.569       2.700       3.914    B|155:N=CA=C (TRP)
     136.229     127.000      -9.229       2.400      -3.845    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.160     121.700      -9.460       2.500      -3.784    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.039     121.700      -9.339       2.500      -3.736    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.975     111.000      -9.975       2.700      -3.694    B|122:N=CA=C (LYS)
     102.835     112.100       9.265       2.600       3.563    A|216:N=CA=C (PRO)
     127.062     117.100      -9.962       2.800      -3.558    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     130.507     121.700      -8.807       2.500      -3.523    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.898     110.500     -10.398       3.000      -3.466    B|104:CD1=CG=CD2 (LEU)
     120.331     111.000      -9.331       2.700      -3.456    A|147:N=CA=C (LYS)
     123.145     115.300      -7.845       2.300      -3.411    B|215:CA=CB=CG (LEU)
     121.588     113.100      -8.488       2.500      -3.395    B|88:N=CA=C (GLY)
     101.884     111.000       9.116       2.700       3.376    A|93:N=CA=C (LEU)
     120.002     111.000      -9.002       2.700      -3.334    B|186:N=CA=C (HIS)
     126.416     117.100      -9.316       2.800      -3.327    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
     129.996     121.700      -8.296       2.500      -3.318    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.697     113.400      -7.297       2.200      -3.317    B|178:CA=CB=CG (GLU)
     116.479     110.200      -6.279       1.900      -3.305    B|215:CB=CA=C (LEU)
     116.544     110.600      -5.944       1.800      -3.302    A|9:N=CA=CB (ARG)
     119.867     111.000      -8.867       2.700      -3.284    B|239:N=CA=C (ASN)
     119.814     111.000      -8.814       2.700      -3.264    A|239:N=CA=C (ASN)
     113.420     120.600       7.180       2.200       3.264    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     119.636     111.000      -8.636       2.700      -3.199    B|147:N=CA=C (LYS)
     116.785     110.400      -6.385       2.000      -3.192    B|217:CB=CA=C (GLU)
     124.071     119.300      -4.771       1.500      -3.181    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     129.611     121.700      -7.911       2.500      -3.164    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     129.512     121.700      -7.812       2.500      -3.125    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     100.086     103.800       3.714       1.200       3.095    A|187:CG=CD=N (PRO)
     116.141     110.300      -5.841       1.900      -3.074    A|154:N=CA=CB (THR)
     113.666     120.100       6.434       2.100       3.064    B|9:CA=C=O (ARG)
     104.309     110.400       6.091       2.000       3.045    B|178:CB=CA=C (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.911      90.000      87.089      20.000       4.354    B|81:CA=CB=CG=CD1 (PHE)
       8.563      90.000      81.437      20.000       4.072    B|53:CA=CB=CG=CD1 (TRP)
       8.648      90.000      81.352      20.000       4.068    A|81:CA=CB=CG=CD1 (PHE)
       9.224      90.000      80.776      20.000       4.039    A|53:CA=CB=CG=CD1 (TRP)
     120.448     180.000      59.552      15.000       3.970    B|220:CA=CB=CG=SD (MET)
     120.591     180.000      59.409      15.000       3.961    B|217:CA=CB=CG=CD (GLU)
      12.102      90.000      77.898      20.000       3.895    A|139:CA=CB=CG=CD1 (TYR)
      12.590      90.000      77.410      20.000       3.870    B|139:CA=CB=CG=CD1 (TYR)
    -117.486     -60.000      57.486      15.000       3.832    A|220:N=CA=CB=CG (MET)
    -122.546    -180.000     -57.454      15.000      -3.830    A|60:N=CA=CB=CG (MET)
    -123.020    -180.000     -56.980      15.000      -3.799    B|287:N=CA=CB=SG (CYS)
    -123.297    -180.000     -56.703      15.000      -3.780    B|60:N=CA=CB=CG (MET)
    -116.278     -60.000      56.278      15.000       3.752    A|230:N=CA=CB=CG (LYS)
    -123.817    -180.000     -56.183      15.000      -3.746    A|287:N=CA=CB=SG (CYS)
    -123.892    -180.000     -56.108      15.000      -3.741    B|22:CG=CD=CE=NZ (LYS)
       4.676      60.000      55.324      15.000       3.688    B|12:CA=CB=CG=CD2 (LEU)
    -124.820    -180.000     -55.180      15.000      -3.679    A|106:CA=CB=CG=CD (LYS)
     124.919     180.000      55.081      15.000       3.672    B|104:CA=CB=CG=CD2 (LEU)
    -125.065    -180.000     -54.935      15.000      -3.662    B|208:N=CA=CB=CG (LEU)
     114.528      60.000     -54.528      15.000      -3.635    B|289:CA=CB=CG=CD2 (LEU)
     125.515     180.000      54.485      15.000       3.632    A|122:CA=CB=CG=CD (LYS)
    -125.573    -180.000     -54.427      15.000      -3.628    B|184:CB=CG=CD=NE (ARG)
     114.219      60.000     -54.219      15.000      -3.615    A|289:CA=CB=CG=CD2 (LEU)
    -113.640     -60.000      53.640      15.000       3.576    A|206:CB=CG=CD=CE (LYS)
    -113.508     -60.000      53.508      15.000       3.567    A|93:CA=CB=CG=CD2 (LEU)
    -126.780    -180.000     -53.220      15.000      -3.548    A|289:N=CA=CB=CG (LEU)
    -127.066    -180.000     -52.934      15.000      -3.529    B|242:N=CA=CB=CG2 (THR)
    -127.095    -180.000     -52.905      15.000      -3.527    B|289:N=CA=CB=CG (LEU)
    -112.886     -60.000      52.886      15.000       3.526    B|206:CB=CG=CD=CE (LYS)
     112.199      60.000     -52.199      15.000      -3.480    B|154:N=CA=CB=CG2 (THR)
     128.853     180.000      51.147      15.000       3.410    A|111:CA=CB=CG=CD2 (LEU)
     129.407     180.000      50.593      15.000       3.373    B|111:CA=CB=CG=CD2 (LEU)
     129.678     180.000      50.322      15.000       3.355    A|94:CA=CB=CG=CD (GLU)
    -129.756    -180.000     -50.244      15.000      -3.350    B|9:N=CA=CB=CG (ARG)
     129.814     180.000      50.186      15.000       3.346    A|16:CG=CD=CE=NZ (LYS)
    -130.216    -180.000     -49.784      15.000      -3.319    A|275:CA=CB=CG=CD (ARG)
    -130.423    -180.000     -49.577      15.000      -3.305    B|275:CA=CB=CG=CD (ARG)
    -109.213     -60.000      49.213      15.000       3.281    A|184:CB=CG=CD=NE (ARG)
    -130.908    -180.000     -49.092      15.000      -3.273    B|20:N=CA=CB=CG (LEU)
     131.070     180.000      48.930      15.000       3.262    B|217:N=CA=CB=CG (GLU)
     108.826      60.000     -48.826      15.000      -3.255    A|234:CG=CD=CE=NZ (LYS)
     131.306     180.000      48.694      15.000       3.246    A|204:CA=CB=CG1=CD1 (ILE)
    -108.579     -60.000      48.579      15.000       3.239    B|181:N=CA=CB=CG (GLU)
    -131.604    -180.000     -48.396      15.000      -3.226    A|12:N=CA=CB=CG (LEU)
      11.742      60.000      48.258      15.000       3.217    B|215:N=CA=CB=CG (LEU)
    -132.591    -180.000     -47.409      15.000      -3.161    A|186:N=CA=CB=CG (HIS)
    -106.982     -60.000      46.982      15.000       3.132    B|31:N=CA=CB=CG (LEU)
    -133.449    -180.000     -46.551      15.000      -3.103    B|260:N=CA=CB=CG (MET)
    -133.566    -180.000     -46.434      15.000      -3.096    A|184:N=CA=CB=CG (ARG)
    -151.059     -90.000      61.059      20.000       3.053    A|186:CA=CB=CG=ND1 (HIS)
    -105.775     -60.000      45.775      15.000       3.052    A|181:N=CA=CB=CG (GLU)
    -134.409    -180.000     -45.591      15.000      -3.039    A|122:N=CA=CB=CG (LYS)
    -134.748    -180.000     -45.252      15.000      -3.017    B|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.100       0.020       5.011    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
       2.307       3.270       0.963       0.200       4.814    A|185:C(THR)=A|186:O(HIS)
       2.955       3.860       0.905       0.200       4.526    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.058       3.880       0.822       0.200       4.112    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.631       3.440       0.809       0.200       4.043    B|222:O(PHE)=B|223:CB(MET)
       2.714       3.520       0.806       0.200       4.028    B|184:CG=NH1 (ARG)
       3.058       3.860       0.802       0.200       4.012    A|215:CD2(LEU)=A|220:CG(MET)
       3.088       3.870       0.782       0.200       3.910    B|215:CB(LEU)=B|216:CA(PRO)
       2.419       3.190       0.771       0.200       3.854    A|186:O(HIS)=A|187:CD(PRO)
       2.844       3.590       0.746       0.200       3.731    A|111:CA=CD1 (LEU)
       2.846       3.590       0.744       0.200       3.721    B|111:CA=CD1 (LEU)
       3.096       3.840       0.744       0.200       3.719    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       3.094       3.820       0.726       0.200       3.629    A|215:CD2(LEU)=A|220:SD(MET)
       2.318       3.040       0.722       0.200       3.609    A|216:O(PRO)=A|217:O(GLU)
       2.841       3.550       0.709       0.200       3.546    B|86:N(ASP)=B|87:CA(PRO)
       2.735       3.440       0.705       0.200       3.524    A|93:O(LEU)=A|94:CB(GLU)
       2.840       3.540       0.700       0.200       3.501    B|122:CB=CE (LYS)
       2.340       3.040       0.700       0.200       3.499    B|185:O(THR)=B|186:O(HIS)
       2.771       3.460       0.689       0.200       3.444    B|185:O=CG2 (THR)
       2.585       3.270       0.685       0.200       3.426    A|216:C(PRO)=A|217:O(GLU)
       2.889       3.570       0.681       0.200       3.406    B|18:CA(VAL)=B|19:CD(PRO)
       2.791       3.470       0.679       0.200       3.397    B|218:O(GLU)=B|219:CB(THR)
       2.925       3.590       0.665       0.200       3.327    B|31:CA=CD2 (LEU)
       2.943       3.590       0.647       0.200       3.233    A|289:CA=CD1 (LEU)
       2.276       2.920       0.644       0.200       3.218    A|186:N=O (HIS)
       2.747       3.390       0.643       0.200       3.213    B|57:C=CG2 (ILE)
       2.931       3.570       0.639       0.200       3.195    A|86:CA(ASP)=A|87:CD(PRO)
       2.951       3.590       0.639       0.200       3.194    B|289:CA=CD1 (LEU)
       3.243       3.880       0.637       0.200       3.184    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.638       3.270       0.632       0.200       3.160    A|91:O(SER)=A|92:C(GLY)
       2.190       2.820       0.630       0.200       3.152    A|217:O(GLU)=A|219:N(THR)
       2.640       3.270       0.630       0.200       3.152    A|217:O(GLU)=A|218:C(GLU)
       2.965       3.590       0.625       0.200       3.127    A|247:CA=CD2 (LEU)
       2.418       3.040       0.622       0.200       3.108    B|219:O(THR)=B|222:O(PHE)
       2.649       3.270       0.621       0.200       3.103    B|9:O(ARG)=B|10:C(PRO)
       2.972       3.590       0.618       0.200       3.091    B|104:CA=CD1 (LEU)
       2.652       3.270       0.618       0.200       3.090    A|86:O(ASP)=A|87:C(PRO)
       2.984       3.590       0.606       0.200       3.032    A|31:CA=CD1 (LEU)
       2.985       3.590       0.605       0.200       3.026    B|208:CA=CD1 (LEU)
       2.785       3.390       0.605       0.200       3.023    B|204:C=CG2 (ILE)
       2.986       3.590       0.604       0.200       3.020    B|12:CA=CD2 (LEU)
       2.967       3.570       0.603       0.200       3.013    B|109:CA(LEU)=B|110:CD(PRO)
 

  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)
             6.28                B|178:O (GLU)        
             5.58                B|207:CG1 (ILE)      
             5.04                A|183:OG (SER)       
             4.53                B|207:CD1 (ILE)      
             4.39                A|7:O (THR)          
             4.36                A|156:N (ASP)        
             4.34                B|156:N (ASP)        
             4.22                B|178:CB (GLU)       
             4.01                B|207:O (ILE)        
             4.00                A|183:CB (SER)       
             3.93                A|7:C (THR)          
             3.66                B|207:CB (ILE)       
             3.61                B|178:C (GLU)        
             3.40                A|7:CB (THR)         
             3.23                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
            97.31                A|35:CG (GLN)        
            97.31                B|35:CG (GLN)        
            95.13                A|154:CG2 (THR)      
            95.13                B|154:CG2 (THR)      
            90.37                B|35:OE1 (GLN)       
            90.37                A|35:OE1 (GLN)       
            88.65                B|104:CD1 (LEU)      
            88.65                A|104:CD1 (LEU)      
            88.01                A|177:NE2 (GLN)      
            88.01                B|177:NE2 (GLN)      
            87.39                A|234:CD (LYS)       
            87.39                B|234:CD (LYS)       
            86.33                A|104:CD2 (LEU)      
            86.33                B|104:CD2 (LEU)      
            86.29                B|177:OE1 (GLN)      
            86.29                A|177:OE1 (GLN)      
            85.23                A|154:OG1 (THR)      
            85.23                B|154:OG1 (THR)      
            85.00                A|260:CG (MET)       
            85.00                B|260:CG (MET)       
            83.60                B|26:OE2 (GLU)       
            83.60                A|26:OE2 (GLU)       
            82.99                A|22:CG (LYS)        
            82.99                B|22:CG (LYS)        
            82.03                B|234:CG (LYS)       
            82.03                A|234:CG (LYS)       
            80.10                B|260:CE (MET)       
            80.10                A|260:CE (MET)       
            76.71                B|26:OE1 (GLU)       
            76.71                A|26:OE1 (GLU)       
            72.32                B|35:NE2 (GLN)       
            72.32                A|35:NE2 (GLN)       
            70.52                B|178:OE2 (GLU)      
            70.23                A|22:CD (LYS)        
            70.23                B|22:CD (LYS)        
            65.13                B|178:CD (GLU)       
            61.71                B|23:CE1 (TYR)       
            61.71                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.740
        15.2     A|186:O(HIS)        
        14.1     A|186:C(HIS)        
        11.9     A|217:O(GLU)        
        11.1     A|187:CD(PRO)       
        10.6     A|186:CA(HIS)       
        10.2     A|187:N(PRO)        
         9.2     A|185:C(THR)        
         9.0     A|215:CD2(LEU)      
         8.6     A|86:CA(ASP)        
         8.3     A|186:N(HIS)        
         7.9     A|86:N(ASP)         
         7.8     B|215:CB(LEU)       
         7.8     A|187:CA(PRO)       
         7.7     B|215:CA(LEU)       
         7.7     A|247:CD2(LEU)      
         7.6     B|222:O(PHE)        
         7.5     B|155:C(TRP)        
         7.3     B|186:CA(HIS)       
         7.2     A|90:CG(PRO)        
         6.9     A|85:C(ASN)         
         6.8     A|10:C(PRO)         
         6.8     B|187:CA(PRO)       
         6.7     B|10:C(PRO)         
         6.7     A|87:CB(PRO)        
         6.6     A|89:CG(GLU)        
         6.5     B|86:CA(ASP)        
         6.4     B|186:C(HIS)        
         6.3     A|109:CA(LEU)       
         6.1     A|86:O(ASP)         
         6.1     B|215:C(LEU)        
         6.0     B|187:N(PRO)        
         5.9     A|90:C(PRO)         
         5.8     A|91:C(SER)         
         5.7     A|185:O(THR)        
         5.7     A|93:O(LEU)         
         5.7     B|185:O(THR)        
         5.7     A|87:CA(PRO)        
         5.7     B|184:CG(ARG)       
         5.6     A|216:O(PRO)        
         5.5     B|90:CD(PRO)        
         5.5     A|10:CA(PRO)        
         5.5     A|58:CD2(LEU)       
         5.4     A|91:O(SER)         
         5.4     B|87:CA(PRO)        
         5.4     B|86:N(ASP)         
         5.3     B|243:CG1(VAL)      
         5.3     B|10:CA(PRO)        
         5.3     A|87:C(PRO)         
         5.3     A|187:C(PRO)        
         5.3     B|223:CB(MET)       
         5.3     B|186:O(HIS)        
         5.2     A|94:CB(GLU)        
         5.2     A|11:C(PRO)         
         5.1     B|222:C(PHE)        
         5.1     A|11:CA(PRO)        
         5.1     A|218:C(GLU)        
         5.0     A|90:O(PRO)         
         5.0     B|109:CA(LEU)       
         4.9     A|9:CA(ARG)         
         4.9     B|12:CA(LEU)        
         4.9     A|86:OD1(ASP)       
         4.8     B|9:O(ARG)          
         4.8     B|9:CA(ARG)         
         4.8     B|104:CD1(LEU)      
         4.8     B|9:C(ARG)          
         4.8     A|90:CA(PRO)        
         4.8     B|218:N(GLU)        
         4.8     B|216:CA(PRO)       
         4.8     B|122:CB(LYS)       
         4.7     A|11:N(PRO)         
         4.7     B|155:CA(TRP)       
         4.7     A|216:C(PRO)        
         4.7     B|156:N(ASP)        
         4.7     A|93:C(LEU)         
         4.7     A|219:N(THR)        
         4.6     B|90:CA(PRO)        
         4.5     B|89:CA(GLU)        
         4.5     B|218:O(GLU)        
         4.5     B|86:C(ASP)         
         4.4     B|85:CA(ASN)        
         4.4     B|156:CA(ASP)       
         4.4     A|187:CB(PRO)       
         4.4     A|220:SD(MET)       
         4.3     B|90:C(PRO)         
         4.3     A|84:C(VAL)         
         4.3     B|101:CA(PRO)       
         4.3     B|122:N(LYS)        
         4.3     B|218:CA(GLU)       
         4.3     B|219:O(THR)        
         4.2     A|92:C(GLY)         
         4.2     B|46:CA(TYR)        
         4.2     B|219:CB(THR)       
         4.2     A|46:CA(TYR)        
         4.2     A|216:CD(PRO)       
         4.2     A|247:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|89:O(GLU)         
         4.1     B|222:CA(PHE)       
         4.1     A|187:CG(PRO)       
         4.1     A|111:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
