rweight in brefinement.inp

Diao Jia-Sheng diao at HIS.SB.FSU.EDU
Thu Dec 4 01:25:17 EST 1997


Hi, All:

   I am refining an insulin structure whose refinement is near the end. The
current model includes some protein atoms, a sulfate group and 71 water
molecules.

   After refining with positional.inp last round, I'd like to use
  brefinement.inp to refine all atomic individual b factors again.

The comments say after $rweight that:

                         {* Weight for B-factor restraints.  If -1, the *}
                         {* weight will be automatically determined by  *}
                         {* assigning a Gaussian distribution around of *}
                         {* the B-factors.  In subsequent refinement    *}
                         {* rounds it is better to manually set rweight *}
                         {* e.g, by using the (positive) value that     *}
                         {* appeared in the output file of the first    *}
                         {* refinement round.  Adjust rweight by        *}
                         {* monitoring the free R value.                *}


What I am doing is as follows:

1. I use vector do command to reset all the atomic b values to 15.00 A^2,
   set rweight = -1 and run one round of brefinement.inp (20 steps conjugate
   gradient minimization ) with 10-1.7A resolution reflections.

   Rfactor and rfree go down from  0.304 and 0.325 to 0.198 and 0.231
   respectively.

rmsds of restraints:

before b factor refinement:

    XBREF:   479 individual B-factors will be refined
 XBSET: There are   418 bond restraints on B-factors
        Initial sum (bi-bj)/bsigma^2:    1.43634
 XBSET: There are   568 angle restraints on B-factors
        Initial sum (bi-bj)/asigma^2:    1.13711
 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    2.516 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    2.148 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    2.965 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    2.505 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    2.367 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    2.626 ( $BRMS_ANGL_2 )

after b factor refinement:

   XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    1.176 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    0.960 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    1.417 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    1.907 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    1.655 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    2.108 ( $BRMS_ANGL_2 )


2. Change rweight to 0.04777 (that appeared in the output file of the first
   refinement round.) as the comment recommends,  use first refinement output
   coordinates as input and rerun brefineement.inp.

  Rfactor and rfree seem to converge from 0.198 and 0.231 to 0.190 and 0.223
   respectively.

rmsds of restrains:

before b factor refinement:

   XBREF:   479 individual B-factors will be refined
 XBSET: There are   418 bond restraints on B-factors
        Initial sum (bi-bj)/bsigma^2:    0.66580
 XBSET: There are   568 angle restraints on B-factors
        Initial sum (bi-bj)/asigma^2:    0.85597
 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    1.176 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    0.960 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    1.418 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    1.907 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    1.654 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    2.108 ( $BRMS_ANGL_2 )

after b factor refinement:

 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    1.278 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    1.103 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    1.471 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    2.169 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    1.959 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    2.239 ( $BRMS_ANGL_2 )



3. The comment after $rweight says "Adjust rweight by monitoring the free
   R value".  I have found reducing the rweight can result in lower rfree(test
   set) and rfactor(work set) values. Therefore I reduce the rweight to
   0.004777, ten times less than the one used in the second round refinement.
   After changing the rweight and using the second refinement output
coordinates
   as input coordinates, I rerun brefinement.inp.


   Rfactor and rfree go down from  0.190 and 0.223 to 0.180 and 0.214
   respectively.

restraints:

before b factor refinement:

 XBREF:   479 individual B-factors will be refined
 XBSET: There are   418 bond restraints on B-factors
        Initial sum (bi-bj)/bsigma^2:    0.73269
 XBSET: There are   568 angle restraints on B-factors
        Initial sum (bi-bj)/asigma^2:    0.98117
 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    1.278 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    1.103 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    1.471 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    2.169 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    1.959 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    2.239 ( $BRMS_ANGL_2 )



after b factor refinement:


 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    2.883 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    2.163 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    3.545 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    4.429 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    3.348 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    5.046 ( $BRMS_ANGL_2 )






4. After the third round refinement, I adjust rwieght lower, 0.000004777,
 one ten-thousandth of the second round rweight. Using the third round
 refinement output coordinates as input, I rerun brefinement.inp.

   Rfactor and rfree go down from 0.180 and 0.214 to 0.177 and 0.212
   respectively.

restraints:

before b factor refienment:


 XBREF:   479 individual B-factors will be refined
 XBSET: There are   418 bond restraints on B-factors
        Initial sum (bi-bj)/bsigma^2:    1.61215
 XBSET: There are   568 angle restraints on B-factors
        Initial sum (bi-bj)/asigma^2:    1.96320
 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    2.883 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    2.163 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    3.544 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    4.429 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    3.347 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    5.046 ( $BRMS_ANGL_2 )


after b factor refinement:

 XBRMS: total number of bond B restraints =      418 ( $BN_BOND   )
 XBRMS: overall rmsd for bond B restraints =    6.671 ( $BRMS_BOND )
 XBRMS: number of bond B restraints for group   1 =      202 ( $BN_BOND_1   )
 XBRMS: rmsd for bond B restraints for group   1 =    4.859 ( $BRMS_BOND_1 )
 XBRMS: number of bond B restraints for group   2 =      166 ( $BN_BOND_2   )
 XBRMS: rmsd for bond B restraints for group   2 =    8.094 ( $BRMS_BOND_2 )
 XBRMS: total number of angle B restraints =      568 ( $BN_ANGL   )
 XBRMS: overall rmsd for angle B restraints =    8.447 ( $BRMS_ANGL )
 XBRMS: number of angle B restraints for group   1 =      249 ( $BN_ANGL_1   )
 XBRMS: rmsd for angle B restraints for group   1 =    5.847 ( $BRMS_ANGL_1 )
 XBRMS: number of angle B restraints for group   2 =      165 ( $BN_ANGL_2   )
 XBRMS: rmsd for angle B restraints for group   2 =    9.858 ( $BRMS_ANGL_2 )


my questions are:

1. The comment after rweight says "Adjust rweight by monitoring the free R
value".  I have noticed that after I adjust rweight lower, the rmsds for bond
and angle restraints go up to very large which seems to be abnormal in my
feeling. I am wondering if I adjust rweight so low that I have not taken care
of proper restraint rmsd magnitudes which results in the abusement of b factor
refinement for protein atoms. Do I need to monitor the rmsds too in proper
arrange while I monitor rfactors and rfree values?


2.  another question is related to the b factor refinement of sulfate group and
water molecules which is what I very much concerned with.  It seems to me that
the restraints' rmsds just apply to the b factor refinement for protein atoms
but not for sulfate group or water molecules. I think there are no b factor
restrains? for sulfate group and water molecules so that their b values can
change largely.  After several rounds of b factor refinement to get rfree lower
without taking care of rmsd walues ? in log file, many water molecules b values
go beyond 50A^2 !, which is not resonable in a normal structure...
Again, the sulfate group b factor is what I am caring about most.  When should
I stop its b factor refinement? I mean in which step..



Thank you very much in advance!

Jiasheng Diao

Institute of Molecular Biophysics,
Florida State University







the following are the output PDB files for the first round and the fourth
round:



first round output pdb file:

REMARK FILENAME="brefinement.pdb"
REMARK  r= 0.19756 free_r= 0.231123
REMARK DATE:03-Dec-97  16:27:16       created by user: diao
ATOM      1  C   GLY     1      15.260  45.371  31.294  1.00 16.35      AAAA
ATOM      2  O   GLY     1      15.870  45.608  32.345  1.00 15.83      AAAA
ATOM      3  N   GLY     1      13.643  47.085  32.021  1.00 18.25      AAAA
ATOM      4  CA  GLY     1      13.899  45.993  31.051  1.00 16.72      AAAA
ATOM      5  N   ILE     2      15.753  44.635  30.295  1.00 15.95      AAAA
ATOM      6  CA  ILE     2      17.033  43.941  30.371  1.00 15.34      AAAA
ATOM      7  CB  ILE     2      17.328  43.121  29.099  1.00 16.09      AAAA
ATOM      8  CG2 ILE     2      17.686  44.049  27.929  1.00 15.61      AAAA
ATOM      9  CG1 ILE     2      18.437  42.106  29.381  1.00 15.73      AAAA
ATOM     10  CD1 ILE     2      18.589  41.067  28.323  1.00 17.18      AAAA
ATOM     11  C   ILE     2      18.231  44.811  30.693  1.00 15.21      AAAA
ATOM     12  O   ILE     2      19.117  44.359  31.392  1.00 14.58      AAAA
ATOM     13  N   VAL     3      18.272  46.047  30.204  1.00 15.31      AAAA
ATOM     14  CA  VAL     3      19.412  46.920  30.486  1.00 16.24      AAAA
ATOM     15  CB  VAL     3      19.402  48.173  29.565  1.00 16.68      AAAA
ATOM     16  CG1 VAL     3      20.463  49.158  29.985  1.00 17.25      AAAA
ATOM     17  CG2 VAL     3      19.638  47.731  28.123  1.00 16.81      AAAA
ATOM     18  C   VAL     3      19.488  47.293  31.977  1.00 16.31      AAAA
ATOM     19  O   VAL     3      20.559  47.258  32.579  1.00 16.24      AAAA
ATOM     20  N   GLU     4      18.338  47.591  32.575  1.00 17.09      AAAA
ATOM     21  CA  GLU     4      18.267  47.938  33.989  1.00 18.48      AAAA
ATOM     22  CB  GLU     4      16.854  48.412  34.351  1.00 20.42      AAAA
ATOM     23  CG  GLU     4      16.423  49.758  33.713  1.00 24.07      AAAA
ATOM     24  CD  GLU     4      16.270  49.733  32.175  1.00 25.77      AAAA
ATOM     25  OE1 GLU     4      15.698  48.766  31.615  1.00 26.40      AAAA
ATOM     26  OE2 GLU     4      16.710  50.711  31.522  1.00 28.85      AAAA
ATOM     27  C   GLU     4      18.665  46.730  34.859  1.00 18.18      AAAA
ATOM     28  O   GLU     4      19.387  46.889  35.843  1.00 18.85      AAAA
ATOM     29  N   GLN     5      18.228  45.529  34.479  1.00 16.62      AAAA
ATOM     30  CA  GLN     5      18.545  44.304  35.224  1.00 15.69      AAAA
ATOM     31  CB  GLN     5      17.470  43.243  34.977  1.00 15.76      AAAA
ATOM     32  CG  GLN     5      16.032  43.665  35.284  1.00 17.42      AAAA
ATOM     33  CD  GLN     5      15.858  44.324  36.656  1.00 18.41      AAAA
ATOM     34  OE1 GLN     5      16.488  43.939  37.640  1.00 17.82      AAAA
ATOM     35  NE2 GLN     5      14.979  45.324  36.716  1.00 20.77      AAAA
ATOM     36  C   GLN     5      19.932  43.647  35.004  1.00 15.12      AAAA
ATOM     37  O   GLN     5      20.456  42.991  35.904  1.00 14.77      AAAA
ATOM     38  N   CYS     6      20.541  43.844  33.840  1.00 14.01      AAAA
ATOM     39  CA  CYS     6      21.814  43.198  33.512  1.00 13.14      AAAA
ATOM     40  C   CYS     6      23.021  44.079  33.213  1.00 13.30      AAAA
ATOM     41  O   CYS     6      24.155  43.615  33.319  1.00 12.14      AAAA
ATOM     42  CB  CYS     6      21.584  42.209  32.368  1.00 13.22      AAAA
ATOM     43  SG  CYS     6      20.741  40.698  32.917  1.00 13.03      AAAA
ATOM     44  N   CYS     7      22.769  45.328  32.828  1.00 13.17      AAAA
ATOM     45  CA  CYS     7      23.826  46.295  32.524  1.00 14.19      AAAA
ATOM     46  C   CYS     7      24.056  47.258  33.693  1.00 14.65      AAAA
ATOM     47  O   CYS     7      25.157  47.320  34.229  1.00 13.99      AAAA
ATOM     48  CB  CYS     7      23.503  47.066  31.237  1.00 14.28      AAAA
ATOM     49  SG  CYS     7      24.658  48.415  30.861  1.00 14.45      AAAA
ATOM     50  N   THR     8      23.016  47.993  34.092  1.00 16.58      AAAA
ATOM     51  CA  THR     8      23.145  48.936  35.207  1.00 18.24      AAAA
ATOM     52  CB  THR     8      22.072  50.076  35.184  1.00 19.14      AAAA
ATOM     53  OG1 THR     8      20.799  49.581  35.589  1.00 23.46      AAAA
ATOM     54  CG2 THR     8      21.937  50.646  33.795  1.00 19.25      AAAA
ATOM     55  C   THR     8      23.255  48.220  36.560  1.00 17.47      AAAA
ATOM     56  O   THR     8      23.833  48.751  37.495  1.00 18.89      AAAA
ATOM     57  N   SER     9      22.719  47.009  36.656  1.00 16.35      AAAA
ATOM     58  CA  SER     9      22.872  46.203  37.863  1.00 15.49      AAAA
ATOM     59  CB  SER     9      21.575  46.112  38.657  1.00 15.32      AAAA
ATOM     60  OG  SER     9      20.566  45.485  37.908  1.00 19.85      AAAA
ATOM     61  C   SER     9      23.440  44.822  37.433  1.00 14.84      AAAA
ATOM     62  O   SER     9      23.587  44.576  36.237  1.00 14.25      AAAA
ATOM     63  N   ILE    10      23.808  43.958  38.381  1.00 14.02      AAAA
ATOM     64  CA  ILE    10      24.410  42.664  38.051  1.00 13.65      AAAA
ATOM     65  CB  ILE    10      25.095  42.032  39.279  1.00 13.51      AAAA
ATOM     66  CG2 ILE    10      25.733  40.697  38.920  1.00 12.86      AAAA
ATOM     67  CG1 ILE    10      26.167  42.985  39.799  1.00 13.71      AAAA
ATOM     68  CD1 ILE    10      26.781  42.560  41.113  1.00 14.56      AAAA
ATOM     69  C   ILE    10      23.427  41.687  37.435  1.00 13.72      AAAA
ATOM     70  O   ILE    10      22.346  41.471  37.954  1.00 13.91      AAAA
ATOM     71  N   CYS    11      23.816  41.090  36.320  1.00 12.95      AAAA
ATOM     72  CA  CYS    11      22.958  40.139  35.631  1.00 13.03      AAAA
ATOM     73  C   CYS    11      22.895  38.760  36.348  1.00 12.24      AAAA
ATOM     74  O   CYS    11      23.623  38.514  37.294  1.00 11.71      AAAA
ATOM     75  CB  CYS    11      23.456  40.004  34.180  1.00 13.05      AAAA
ATOM     76  SG  CYS    11      22.263  39.366  32.956  1.00 14.89      AAAA
ATOM     77  N   SER    12      21.970  37.908  35.920  1.00 11.53      AAAA
ATOM     78  CA  SER    12      21.820  36.570  36.468  1.00 11.20      AAAA
ATOM     79  CB  SER    12      20.903  36.558  37.701  1.00 11.59      AAAA
ATOM     80  OG  SER    12      19.560  36.877  37.391  1.00 13.61      AAAA
ATOM     81  C   SER    12      21.233  35.697  35.375  1.00 10.45      AAAA
ATOM     82  O   SER    12      20.578  36.195  34.461  1.00 10.06      AAAA
ATOM     83  N   LEU    13      21.473  34.394  35.470  1.00 10.03      AAAA
ATOM     84  CA  LEU    13      20.930  33.421  34.513  1.00 10.16      AAAA
ATOM     85  CB  LEU    13      21.483  32.022  34.807  1.00  9.87      AAAA
ATOM     86  CG  LEU    13      20.987  30.868  33.934  1.00 10.03      AAAA
ATOM     87  CD1 LEU    13      21.387  31.076  32.505  1.00  8.84      AAAA
ATOM     88  CD2 LEU    13      21.519  29.556  34.441  1.00  8.80      AAAA
ATOM     89  C   LEU    13      19.387  33.416  34.568  1.00 10.38      AAAA
ATOM     90  O   LEU    13      18.728  33.321  33.534  1.00  9.80      AAAA
ATOM     91  N   TYR    14      18.823  33.567  35.766  1.00 11.06      AAAA
ATOM     92  CA  TYR    14      17.381  33.584  35.945  1.00 11.55      AAAA
ATOM     93  CB  TYR    14      17.020  33.836  37.418  1.00 11.92      AAAA
ATOM     94  CG  TYR    14      15.539  33.815  37.693  1.00 12.37      AAAA
ATOM     95  CD1 TYR    14      14.933  32.700  38.285  1.00 12.47      AAAA
ATOM     96  CE1 TYR    14      13.547  32.661  38.476  1.00 13.00      AAAA
ATOM     97  CD2 TYR    14      14.727  34.888  37.306  1.00 13.05      AAAA
ATOM     98  CE2 TYR    14      13.359  34.856  37.489  1.00 13.32      AAAA
ATOM     99  CZ  TYR    14      12.771  33.753  38.071  1.00 12.85      AAAA
ATOM    100  OH  TYR    14      11.415  33.773  38.283  1.00 15.17      AAAA
ATOM    101  C   TYR    14      16.773  34.673  35.074  1.00 11.61      AAAA
ATOM    102  O   TYR    14      15.810  34.421  34.358  1.00 12.06      AAAA
ATOM    103  N   GLN    15      17.334  35.880  35.155  1.00 10.55      AAAA
ATOM    104  CA  GLN    15      16.851  37.016  34.377  1.00 11.77      AAAA
ATOM    105  CB  GLN    15      17.407  38.320  34.934  1.00 13.51      AAAA
ATOM    106  CG  GLN    15      16.773  38.764  36.253  1.00 15.99      AAAA
ATOM    107  CD  GLN    15      15.300  39.098  36.115  1.00 17.53      AAAA
ATOM    108  OE1 GLN    15      14.486  38.750  36.971  1.00 18.72      AAAA
ATOM    109  NE2 GLN    15      14.949  39.783  35.027  1.00 18.01      AAAA
ATOM    110  C   GLN    15      17.116  36.913  32.864  1.00 11.16      AAAA
ATOM    111  O   GLN    15      16.248  37.260  32.067  1.00 10.77      AAAA
ATOM    112  N   LEU    16      18.296  36.435  32.469  1.00 10.43      AAAA
ATOM    113  CA  LEU    16      18.610  36.268  31.055  1.00 11.37      AAAA
ATOM    114  CB  LEU    16      20.014  35.678  30.848  1.00 11.51      AAAA
ATOM    115  CG  LEU    16      21.202  36.619  30.909  1.00 12.04      AAAA
ATOM    116  CD1 LEU    16      22.470  35.822  30.881  1.00 11.81      AAAA
ATOM    117  CD2 LEU    16      21.151  37.624  29.768  1.00 11.18      AAAA
ATOM    118  C   LEU    16      17.603  35.368  30.342  1.00 11.07      AAAA
ATOM    119  O   LEU    16      17.152  35.698  29.265  1.00 11.60      AAAA
ATOM    120  N   GLU    17      17.254  34.230  30.941  1.00 10.93      AAAA
ATOM    121  CA  GLU    17      16.315  33.302  30.335  1.00 11.16      AAAA
ATOM    122  CB  GLU    17      16.296  31.968  31.063  1.00 11.17      AAAA
ATOM    123  CG  GLU    17      17.531  31.131  30.779  1.00 12.41      AAAA
ATOM    124  CD  GLU    17      17.366  29.679  31.171  1.00 13.45      AAAA
ATOM    125  OE1 GLU    17      16.687  29.398  32.172  1.00 13.77      AAAA
ATOM    126  OE2 GLU    17      17.905  28.811  30.469  1.00 13.38      AAAA
ATOM    127  C   GLU    17      14.909  33.854  30.143  1.00 11.59      AAAA
ATOM    128  O   GLU    17      14.143  33.315  29.350  1.00 11.96      AAAA
ATOM    129  N   ASN    18      14.598  34.963  30.815  1.00 12.00      AAAA
ATOM    130  CA  ASN    18      13.302  35.623  30.658  1.00 13.39      AAAA
ATOM    131  CB  ASN    18      13.114  36.775  31.657  1.00 13.66      AAAA
ATOM    132  CG  ASN    18      12.686  36.309  33.033  1.00 15.14      AAAA
ATOM    133  OD1 ASN    18      12.180  35.205  33.197  1.00 15.53      AAAA
ATOM    134  ND2 ASN    18      12.877  37.159  34.026  1.00 15.60      AAAA
ATOM    135  C   ASN    18      13.237  36.209  29.260  1.00 13.98      AAAA
ATOM    136  O   ASN    18      12.164  36.566  28.795  1.00 15.10      AAAA
ATOM    137  N   TYR    19      14.397  36.354  28.619  1.00 13.85      AAAA
ATOM    138  CA  TYR    19      14.478  36.913  27.278  1.00 14.81      AAAA
ATOM    139  CB  TYR    19      15.465  38.065  27.235  1.00 15.45      AAAA
ATOM    140  CG  TYR    19      15.042  39.161  28.160  1.00 15.87      AAAA
ATOM    141  CD1 TYR    19      15.481  39.180  29.474  1.00 15.80      AAAA
ATOM    142  CE1 TYR    19      15.012  40.113  30.361  1.00 16.31      AAAA
ATOM    143  CD2 TYR    19      14.119  40.125  27.757  1.00 16.54      AAAA
ATOM    144  CE2 TYR    19      13.640  41.070  28.649  1.00 17.14      AAAA
ATOM    145  CZ  TYR    19      14.094  41.051  29.946  1.00 17.34      AAAA
ATOM    146  OH  TYR    19      13.611  41.956  30.853  1.00 20.48      AAAA
ATOM    147  C   TYR    19      14.699  35.960  26.133  1.00 14.69      AAAA
ATOM    148  O   TYR    19      14.898  36.391  25.017  1.00 14.51      AAAA
ATOM    149  N   CYS    20      14.692  34.662  26.408  1.00 15.08      AAAA
ATOM    150  CA  CYS    20      14.812  33.655  25.355  1.00 15.98      AAAA
ATOM    151  C   CYS    20      13.399  33.454  24.838  1.00 18.22      AAAA
ATOM    152  O   CYS    20      12.445  33.780  25.535  1.00 18.83      AAAA
ATOM    153  CB  CYS    20      15.303  32.311  25.912  1.00 14.40      AAAA
ATOM    154  SG  CYS    20      16.910  32.314  26.754  1.00 13.45      AAAA
ATOM    155  N   ASN    21      13.254  32.937  23.622  1.00 20.24      AAAA
ATOM    156  CA  ASN    21      11.918  32.663  23.072  1.00 22.45      AAAA
ATOM    157  CB  ASN    21      11.926  32.642  21.548  1.00 23.34      AAAA
ATOM    158  CG  ASN    21      12.204  33.998  20.953  1.00 24.47      AAAA
ATOM    159  OD1 ASN    21      13.043  34.131  20.072  1.00 26.04      AAAA
ATOM    160  ND2 ASN    21      11.506  35.017  21.432  1.00 26.12      AAAA
ATOM    161  C   ASN    21      11.357  31.340  23.593  1.00 22.65      AAAA
ATOM    162  O   ASN    21      12.137  30.434  23.916  1.00 22.47      AAAA
ATOM    163  OT  ASN    21      10.125  31.246  23.717  1.00 26.22      AAAA
ATOM    164  CB  PHE     1      30.217  33.569  32.076  1.00 18.72      BBBB
ATOM    165  CG  PHE     1      29.306  32.991  31.006  1.00 19.20      BBBB
ATOM    166  CD1 PHE     1      29.069  33.661  29.810  1.00 18.97      BBBB
ATOM    167  CD2 PHE     1      28.674  31.767  31.218  1.00 19.43      BBBB
ATOM    168  CE1 PHE     1      28.217  33.120  28.858  1.00 19.66      BBBB
ATOM    169  CE2 PHE     1      27.825  31.224  30.270  1.00 19.49      BBBB
ATOM    170  CZ  PHE     1      27.595  31.903  29.088  1.00 19.96      BBBB
ATOM    171  C   PHE     1      28.901  35.743  32.246  1.00 18.37      BBBB
ATOM    172  O   PHE     1      28.620  36.750  31.609  1.00 19.68      BBBB
ATOM    173  N   PHE     1      31.167  35.545  33.207  1.00 19.23      BBBB
ATOM    174  CA  PHE     1      30.285  35.105  32.103  1.00 18.65      BBBB
ATOM    175  N   VAL     2      28.060  35.176  33.100  1.00 16.29      BBBB
ATOM    176  CA  VAL     2      26.696  35.664  33.306  1.00 15.36      BBBB
ATOM    177  CB  VAL     2      25.726  34.447  33.383  1.00 15.34      BBBB
ATOM    178  CG1 VAL     2      24.438  34.824  34.046  1.00 17.52      BBBB
ATOM    179  CG2 VAL     2      25.443  33.918  31.996  1.00 15.19      BBBB
ATOM    180  C   VAL     2      26.475  36.583  34.532  1.00 14.57      BBBB
ATOM    181  O   VAL     2      25.674  37.512  34.487  1.00 13.96      BBBB
ATOM    182  N   ASN     3      27.238  36.358  35.593  1.00 13.53      BBBB
ATOM    183  CA  ASN     3      27.077  37.103  36.832  1.00 13.63      BBBB
ATOM    184  CB  ASN     3      27.239  36.125  37.990  1.00 13.36      BBBB
ATOM    185  CG  ASN     3      26.283  34.965  37.878  1.00 12.91      BBBB
ATOM    186  OD1 ASN     3      25.088  35.133  38.075  1.00 11.72      BBBB
ATOM    187  ND2 ASN     3      26.795  33.793  37.508  1.00 12.47      BBBB
ATOM    188  C   ASN     3      27.964  38.319  36.991  1.00 13.64      BBBB
ATOM    189  O   ASN     3      28.771  38.402  37.894  1.00 13.86      BBBB
ATOM    190  N   GLN     4      27.714  39.310  36.148  1.00 14.24      BBBB
ATOM    191  CA  GLN     4      28.492  40.547  36.109  1.00 14.74      BBBB
ATOM    192  CB  GLN     4      29.794  40.293  35.325  1.00 16.75      BBBB
ATOM    193  CG  GLN     4      29.572  39.800  33.889  1.00 20.08      BBBB
ATOM    194  CD  GLN     4      30.826  39.209  33.232  1.00 22.54      BBBB
ATOM    195  OE1 GLN     4      31.000  38.005  33.201  1.00 24.50      BBBB
ATOM    196  NE2 GLN     4      31.674  40.062  32.684  1.00 23.30      BBBB
ATOM    197  C   GLN     4      27.643  41.584  35.375  1.00 13.92      BBBB
ATOM    198  O   GLN     4      26.505  41.301  35.014  1.00 12.86      BBBB
ATOM    199  N   HIS     5      28.172  42.795  35.206  1.00 13.52      BBBB
ATOM    200  CA  HIS     5      27.458  43.838  34.457  1.00 13.14      BBBB
ATOM    201  CB  HIS     5      28.024  45.227  34.755  1.00 13.65      BBBB
ATOM    202  CG  HIS     5      27.814  45.678  36.160  1.00 14.78      BBBB
ATOM    203  CD2 HIS     5      28.593  45.558  37.261  1.00 15.24      BBBB
ATOM    204  ND1 HIS     5      26.674  46.331  36.570  1.00 16.32      BBBB
ATOM    205  CE1 HIS     5      26.755  46.594  37.857  1.00 16.59      BBBB
ATOM    206  NE2 HIS     5      27.910  46.135  38.305  1.00 16.22      BBBB
ATOM    207  C   HIS     5      27.704  43.515  32.989  1.00 12.48      BBBB
ATOM    208  O   HIS     5      28.847  43.381  32.579  1.00 12.99      BBBB
ATOM    209  N   LEU     6      26.628  43.351  32.230  1.00 12.03      BBBB
ATOM    210  CA  LEU     6      26.686  43.017  30.807  1.00 11.69      BBBB
ATOM    211  CB  LEU     6      26.057  41.634  30.559  1.00 11.33      BBBB
ATOM    212  CG  LEU     6      26.774  40.398  31.141  1.00 11.60      BBBB
ATOM    213  CD1 LEU     6      25.891  39.149  30.987  1.00 11.14      BBBB
ATOM    214  CD2 LEU     6      28.120  40.204  30.459  1.00 11.13      BBBB
ATOM    215  C   LEU     6      25.964  44.090  30.006  1.00 11.44      BBBB
ATOM    216  O   LEU     6      24.755  44.235  30.095  1.00 10.76      BBBB
ATOM    217  N   CYS     7      26.721  44.836  29.207  1.00 11.61      BBBB
ATOM    218  CA  CYS     7      26.162  45.923  28.415  1.00 12.30      BBBB
ATOM    219  C   CYS     7      26.502  45.799  26.937  1.00 11.76      BBBB
ATOM    220  O   CYS     7      27.537  45.245  26.581  1.00 11.13      BBBB
ATOM    221  CB  CYS     7      26.690  47.264  28.945  1.00 13.18      BBBB
ATOM    222  SG  CYS     7      26.452  47.543  30.734  1.00 14.12      BBBB
ATOM    223  N   GLY     8      25.611  46.302  26.093  1.00 11.46      BBBB
ATOM    224  CA  GLY     8      25.850  46.287  24.660  1.00 11.94      BBBB
ATOM    225  C   GLY     8      26.136  44.930  24.057  1.00 11.02      BBBB
ATOM    226  O   GLY     8      25.432  43.969  24.319  1.00 10.03      BBBB
ATOM    227  N   SER     9      27.188  44.852  23.248  1.00 10.36      BBBB
ATOM    228  CA  SER     9      27.546  43.594  22.609  1.00  9.95      BBBB
ATOM    229  CB  SER     9      28.753  43.765  21.662  1.00  9.55      BBBB
ATOM    230  OG  SER     9      29.937  44.064  22.365  1.00  9.52      BBBB
ATOM    231  C   SER     9      27.815  42.477  23.614  1.00  8.90      BBBB
ATOM    232  O   SER     9      27.566  41.326  23.316  1.00  7.78      BBBB
ATOM    233  N   HIS    10      28.303  42.829  24.798  1.00  8.51      BBBB
ATOM    234  CA  HIS    10      28.599  41.839  25.829  1.00  9.01      BBBB
ATOM    235  CB  HIS    10      29.335  42.484  27.012  1.00  9.50      BBBB
ATOM    236  CG  HIS    10      30.646  43.136  26.647  1.00 10.51      BBBB
ATOM    237  CD2 HIS    10      31.171  43.483  25.452  1.00  9.60      BBBB
ATOM    238  ND1 HIS    10      31.586  43.487  27.593  1.00 11.42      BBBB
ATOM    239  CE1 HIS    10      32.633  44.020  26.994  1.00 10.47      BBBB
ATOM    240  NE2 HIS    10      32.411  44.031  25.695  1.00 10.06      BBBB
ATOM    241  C   HIS    10      27.277  41.207  26.285  1.00  9.60      BBBB
ATOM    242  O   HIS    10      27.212  40.009  26.515  1.00 10.03      BBBB
ATOM    243  N   LEU    11      26.221  42.010  26.362  1.00  9.25      BBBB
ATOM    244  CA  LEU    11      24.910  41.510  26.756  1.00  9.60      BBBB
ATOM    245  CB  LEU    11      23.981  42.675  27.112  1.00  9.83      BBBB
ATOM    246  CG  LEU    11      22.562  42.341  27.577  1.00 10.40      BBBB
ATOM    247  CD1 LEU    11      22.583  41.301  28.700  1.00  9.61      BBBB
ATOM    248  CD2 LEU    11      21.862  43.613  28.015  1.00 10.77      BBBB
ATOM    249  C   LEU    11      24.299  40.625  25.671  1.00  9.46      BBBB
ATOM    250  O   LEU    11      23.831  39.536  25.966  1.00  8.78      BBBB
ATOM    251  N   VAL    12      24.367  41.048  24.411  1.00  9.65      BBBB
ATOM    252  CA  VAL    12      23.802  40.237  23.341  1.00 10.10      BBBB
ATOM    253  CB  VAL    12      23.630  41.005  21.982  1.00 11.56      BBBB
ATOM    254  CG1 VAL    12      22.972  42.350  22.199  1.00 13.58      BBBB
ATOM    255  CG2 VAL    12      24.885  41.157  21.280  1.00 13.09      BBBB
ATOM    256  C   VAL    12      24.526  38.903  23.173  1.00  9.80      BBBB
ATOM    257  O   VAL    12      23.898  37.901  22.873  1.00  9.30      BBBB
ATOM    258  N   GLU    13      25.836  38.877  23.407  1.00  9.99      BBBB
ATOM    259  CA  GLU    13      26.576  37.631  23.292  1.00 10.66      BBBB
ATOM    260  CB  GLU    13      28.075  37.867  23.325  1.00 13.26      BBBB
ATOM    261  CG  GLU    13      28.610  38.413  22.032  1.00 16.99      BBBB
ATOM    262  CD  GLU    13      30.134  38.359  21.925  1.00 18.80      BBBB
ATOM    263  OE1 GLU    13      30.603  38.581  20.801  1.00 21.53      BBBB
ATOM    264  OE2 GLU    13      30.858  38.088  22.919  1.00 18.85      BBBB
ATOM    265  C   GLU    13      26.158  36.653  24.396  1.00  9.56      BBBB
ATOM    266  O   GLU    13      26.081  35.446  24.168  1.00  8.03      BBBB
ATOM    267  N   ALA    14      25.908  37.173  25.589  1.00  9.04      BBBB
ATOM    268  CA  ALA    14      25.472  36.324  26.706  1.00  9.52      BBBB
ATOM    269  CB  ALA    14      25.398  37.130  27.987  1.00 10.02      BBBB
ATOM    270  C   ALA    14      24.113  35.708  26.373  1.00  9.06      BBBB
ATOM    271  O   ALA    14      23.916  34.525  26.567  1.00  8.64      BBBB
ATOM    272  N   LEU    15      23.203  36.509  25.819  1.00  8.72      BBBB
ATOM    273  CA  LEU    15      21.884  36.041  25.418  1.00  9.22      BBBB
ATOM    274  CB  LEU    15      21.040  37.183  24.866  1.00  9.19      BBBB
ATOM    275  CG  LEU    15      20.397  38.070  25.918  1.00  8.93      BBBB
ATOM    276  CD1 LEU    15      19.850  39.314  25.284  1.00  8.70      BBBB
ATOM    277  CD2 LEU    15      19.290  37.298  26.613  1.00  9.48      BBBB
ATOM    278  C   LEU    15      22.029  34.967  24.358  1.00  9.65      BBBB
ATOM    279  O   LEU    15      21.373  33.929  24.425  1.00  9.45      BBBB
ATOM    280  N   TYR    16      22.900  35.215  23.389  1.00  9.48      BBBB
ATOM    281  CA  TYR    16      23.156  34.254  22.317  1.00 10.04      BBBB
ATOM    282  CB  TYR    16      24.184  34.833  21.352  1.00  9.77      BBBB
ATOM    283  CG  TYR    16      24.705  33.826  20.368  1.00  9.33      BBBB
ATOM    284  CD1 TYR    16      23.888  33.324  19.354  1.00  9.60      BBBB
ATOM    285  CE1 TYR    16      24.365  32.375  18.456  1.00 10.53      BBBB
ATOM    286  CD2 TYR    16      26.014  33.349  20.465  1.00  8.84      BBBB
ATOM    287  CE2 TYR    16      26.499  32.402  19.580  1.00  9.75      BBBB
ATOM    288  CZ  TYR    16      25.672  31.917  18.573  1.00 10.06      BBBB
ATOM    289  OH  TYR    16      26.171  31.024  17.664  1.00 11.70      BBBB
ATOM    290  C   TYR    16      23.597  32.871  22.834  1.00  9.46      BBBB
ATOM    291  O   TYR    16      23.052  31.853  22.438  1.00  9.55      BBBB
ATOM    292  N   LEU    17      24.562  32.856  23.743  1.00  9.37      BBBB
ATOM    293  CA  LEU    17      25.081  31.617  24.328  1.00 10.20      BBBB
ATOM    294  CB  LEU    17      26.345  31.910  25.116  1.00 10.44      BBBB
ATOM    295  CG  LEU    17      27.550  32.198  24.232  1.00 10.43      BBBB
ATOM    296  CD1 LEU    17      28.686  32.748  25.058  1.00 12.39      BBBB
ATOM    297  CD2 LEU    17      27.945  30.940  23.508  1.00 11.08      BBBB
ATOM    298  C   LEU    17      24.105  30.889  25.227  1.00 10.67      BBBB
ATOM    299  O   LEU    17      24.005  29.671  25.173  1.00 11.88      BBBB
ATOM    300  N   VAL    18      23.388  31.644  26.043  1.00 10.99      BBBB
ATOM    301  CA  VAL    18      22.434  31.073  26.985  1.00 11.75      BBBB
ATOM    302  CB  VAL    18      22.061  32.079  28.112  1.00 11.73      BBBB
ATOM    303  CG1 VAL    18      20.918  31.554  28.943  1.00 11.60      BBBB
ATOM    304  CG2 VAL    18      23.259  32.338  29.014  1.00 11.14      BBBB
ATOM    305  C   VAL    18      21.178  30.541  26.304  1.00 11.88      BBBB
ATOM    306  O   VAL    18      20.782  29.405  26.530  1.00 11.73      BBBB
ATOM    307  N   CYS    19      20.601  31.327  25.410  1.00 11.53      BBBB
ATOM    308  CA  CYS    19      19.376  30.921  24.748  1.00 12.38      BBBB
ATOM    309  C   CYS    19      19.522  29.860  23.667  1.00 13.64      BBBB
ATOM    310  O   CYS    19      18.591  29.121  23.395  1.00 14.01      BBBB
ATOM    311  CB  CYS    19      18.611  32.141  24.237  1.00 11.68      BBBB
ATOM    312  SG  CYS    19      18.128  33.344  25.522  1.00 12.40      BBBB
ATOM    313  N   GLY    20      20.689  29.771  23.064  1.00 14.87      BBBB
ATOM    314  CA  GLY    20      20.897  28.750  22.052  1.00 17.25      BBBB
ATOM    315  C   GLY    20      19.913  28.750  20.906  1.00 18.54      BBBB
ATOM    316  O   GLY    20      19.515  29.805  20.433  1.00 17.19      BBBB
ATOM    317  N   GLU    21      19.488  27.556  20.503  1.00 20.29      BBBB
ATOM    318  CA  GLU    21      18.564  27.377  19.393  1.00 22.33      BBBB
ATOM    319  CB  GLU    21      18.488  25.897  19.000  1.00 25.38      BBBB
ATOM    320  CG  GLU    21      19.827  25.250  18.619  1.00 31.19      BBBB
ATOM    321  CD  GLU    21      20.686  26.078  17.633  1.00 35.19      BBBB
ATOM    322  OE1 GLU    21      21.938  26.066  17.791  1.00 37.69      BBBB
ATOM    323  OE2 GLU    21      20.137  26.729  16.697  1.00 37.14      BBBB
ATOM    324  C   GLU    21      17.159  27.945  19.596  1.00 21.63      BBBB
ATOM    325  O   GLU    21      16.363  27.974  18.664  1.00 22.54      BBBB
ATOM    326  N   ARG    22      16.851  28.385  20.810  1.00 20.75      BBBB
ATOM    327  CA  ARG    22      15.554  28.979  21.112  1.00 20.00      BBBB
ATOM    328  CB  ARG    22      15.328  29.037  22.618  1.00 20.83      BBBB
ATOM    329  CG  ARG    22      14.950  27.739  23.278  1.00 22.85      BBBB
ATOM    330  CD  ARG    22      14.782  27.957  24.772  1.00 24.61      BBBB
ATOM    331  NE  ARG    22      16.071  27.944  25.458  1.00 26.49      BBBB
ATOM    332  CZ  ARG    22      16.256  28.321  26.718  1.00 27.70      BBBB
ATOM    333  NH1 ARG    22      15.226  28.756  27.436  1.00 27.45      BBBB
ATOM    334  NH2 ARG    22      17.470  28.232  27.270  1.00 28.59      BBBB
ATOM    335  C   ARG    22      15.467  30.412  20.590  1.00 18.73      BBBB
ATOM    336  O   ARG    22      14.383  30.912  20.335  1.00 19.45      BBBB
ATOM    337  N   GLY    23      16.609  31.088  20.496  1.00 16.99      BBBB
ATOM    338  CA  GLY    23      16.620  32.467  20.063  1.00 14.81      BBBB
ATOM    339  C   GLY    23      16.316  33.406  21.227  1.00 14.58      BBBB
ATOM    340  O   GLY    23      16.071  32.959  22.356  1.00 13.54      BBBB
ATOM    341  N   PHE    24      16.307  34.708  20.961  1.00 13.36      BBBB
ATOM    342  CA  PHE    24      16.042  35.699  21.995  1.00 13.12      BBBB
ATOM    343  CB  PHE    24      17.308  35.918  22.857  1.00 12.40      BBBB
ATOM    344  CG  PHE    24      18.495  36.492  22.092  1.00 11.28      BBBB
ATOM    345  CD1 PHE    24      19.420  35.660  21.488  1.00 10.57      BBBB
ATOM    346  CD2 PHE    24      18.658  37.860  21.959  1.00 11.36      BBBB
ATOM    347  CE1 PHE    24      20.487  36.181  20.764  1.00  9.53      BBBB
ATOM    348  CE2 PHE    24      19.724  38.386  21.236  1.00 10.54      BBBB
ATOM    349  CZ  PHE    24      20.632  37.538  20.638  1.00 10.13      BBBB
ATOM    350  C   PHE    24      15.598  37.025  21.406  1.00 13.88      BBBB
ATOM    351  O   PHE    24      15.616  37.214  20.192  1.00 13.70      BBBB
ATOM    352  N   PHE    25      15.169  37.925  22.271  1.00 13.97      BBBB
ATOM    353  CA  PHE    25      14.800  39.255  21.831  1.00 15.30      BBBB
ATOM    354  CB  PHE    25      13.263  39.473  21.782  1.00 16.89      BBBB
ATOM    355  CG  PHE    25      12.563  39.311  23.087  1.00 18.27      BBBB
ATOM    356  CD1 PHE    25      12.170  38.050  23.528  1.00 19.54      BBBB
ATOM    357  CD2 PHE    25      12.284  40.423  23.879  1.00 19.61      BBBB
ATOM    358  CE1 PHE    25      11.502  37.899  24.739  1.00 20.10      BBBB
ATOM    359  CE2 PHE    25      11.617  40.289  25.090  1.00 19.70      BBBB
ATOM    360  CZ  PHE    25      11.229  39.023  25.519  1.00 20.24      BBBB
ATOM    361  C   PHE    25      15.551  40.257  22.703  1.00 15.20      BBBB
ATOM    362  O   PHE    25      15.779  40.033  23.889  1.00 14.66      BBBB
ATOM    363  N   TYR    26      16.039  41.306  22.068  1.00 15.15      BBBB
ATOM    364  CA  TYR    26      16.809  42.337  22.732  1.00 16.27      BBBB
ATOM    365  CB  TYR    26      18.244  42.336  22.189  1.00 15.26      BBBB
ATOM    366  CG  TYR    26      19.114  43.437  22.738  1.00 16.47      BBBB
ATOM    367  CD1 TYR    26      19.543  44.493  21.926  1.00 16.36      BBBB
ATOM    368  CE1 TYR    26      20.335  45.515  22.434  1.00 16.20      BBBB
ATOM    369  CD2 TYR    26      19.509  43.439  24.072  1.00 16.73      BBBB
ATOM    370  CE2 TYR    26      20.307  44.461  24.586  1.00 17.33      BBBB
ATOM    371  CZ  TYR    26      20.712  45.493  23.764  1.00 16.71      BBBB
ATOM    372  OH  TYR    26      21.479  46.509  24.280  1.00 17.37      BBBB
ATOM    373  C   TYR    26      16.142  43.683  22.534  1.00 17.26      BBBB
ATOM    374  O   TYR    26      16.101  44.194  21.429  1.00 16.54      BBBB
ATOM    375  N   THR    27      15.629  44.253  23.615  1.00 19.18      BBBB
ATOM    376  CA  THR    27      14.927  45.538  23.580  1.00 21.89      BBBB
ATOM    377  CB  THR    27      13.390  45.354  23.854  1.00 22.81      BBBB
ATOM    378  OG1 THR    27      12.834  44.398  22.941  1.00 24.12      BBBB
ATOM    379  CG2 THR    27      12.657  46.677  23.679  1.00 23.35      BBBB
ATOM    380  C   THR    27      15.482  46.538  24.615  1.00 23.20      BBBB
ATOM    381  O   THR    27      15.071  46.524  25.773  1.00 23.60      BBBB
ATOM    382  N   PRO    28      16.400  47.426  24.205  1.00 24.79      BBBB
ATOM    383  CD  PRO    28      16.988  47.538  22.862  1.00 24.46      BBBB
ATOM    384  CA  PRO    28      16.993  48.417  25.107  1.00 26.96      BBBB
ATOM    385  CB  PRO    28      18.058  49.098  24.235  1.00 26.38      BBBB
ATOM    386  CG  PRO    28      18.291  48.178  23.137  1.00 24.82      BBBB
ATOM    387  C   PRO    28      16.004  49.457  25.647  1.00 29.49      BBBB
ATOM    388  O   PRO    28      15.914  49.661  26.839  1.00 30.30      BBBB
ATOM    389  N   LYS    29      15.287  50.145  24.768  1.00 32.65      BBBB
ATOM    390  CA  LYS    29      14.325  51.157  25.207  1.00 35.16      BBBB
ATOM    391  CB  LYS    29      14.262  52.323  24.199  1.00 35.52      BBBB
ATOM    392  CG  LYS    29      14.987  53.599  24.671  1.00 38.25      BBBB
ATOM    393  CD  LYS    29      16.497  53.414  24.812  1.00 39.68      BBBB
ATOM    394  CE  LYS    29      17.198  54.732  25.168  1.00 42.73      BBBB
ATOM    395  NZ  LYS    29      18.684  54.590  25.449  1.00 41.98      BBBB
ATOM    396  C   LYS    29      12.966  50.490  25.361  1.00 36.82      BBBB
ATOM    397  O   LYS    29      12.131  50.517  24.443  1.00 37.66      BBBB
ATOM    398  N   ALA    30      12.756  49.868  26.517  1.00 38.30      BBBB
ATOM    399  CA  ALA    30      11.524  49.145  26.821  1.00 40.29      BBBB
ATOM    400  CB  ALA    30      11.854  47.885  27.630  1.00 39.88      BBBB
ATOM    401  C   ALA    30      10.442  49.975  27.542  1.00 41.47      BBBB
ATOM    402  O   ALA    30      10.191  49.741  28.764  1.00 41.43      BBBB
ATOM    403  OT  ALA    30       9.807  50.815  26.854  1.00 42.99      BBBB
ATOM    404  S   SO4    48      33.757  35.997  30.293  1.00 28.94      CCCC
ATOM    405  O1  SO4    48      33.152  35.131  29.284  1.00 30.03      CCCC
ATOM    406  O2  SO4    48      33.126  37.310  30.235  1.00 29.88      CCCC
ATOM    407  O3  SO4    48      35.187  36.099  30.023  1.00 30.26      CCCC
ATOM    408  O4  SO4    48      33.578  35.406  31.614  1.00 28.19      CCCC
ATOM    409  O1  HOH     1      33.070  38.263  20.323  1.00 16.23      DDDD
ATOM    410  O1  HOH     2      33.492  37.650  23.010  1.00 14.93      DDDD
ATOM    411  O1  HOH     3      23.049  47.200  26.880  1.00 17.57      DDDD
ATOM    412  O1  HOH     4      29.593  44.883  29.799  1.00 18.28      DDDD
ATOM    413  O1  HOH     5      24.114  37.343  39.609  1.00 20.21      DDDD
ATOM    414  O1  HOH     6      20.702  32.256  20.669  1.00 17.35      DDDD
ATOM    415  O1  HOH     7      29.539  38.634  27.117  1.00 26.00      DDDD
ATOM    416  O1  HOH     8      20.441  42.787  38.283  1.00 23.92      DDDD
ATOM    417  O1  HOH     9      15.275  42.321  25.840  1.00 21.51      DDDD
ATOM    418  O1  HOH    10      22.100  48.837  22.256  1.00 39.22      DDDD
ATOM    419  O1  HOH    11      18.086  42.164  38.288  1.00 21.72      DDDD
ATOM    420  O1  HOH    12      19.799  39.636  38.022  1.00 27.34      DDDD
ATOM    421  O1  HOH    13      24.351  29.493  20.578  1.00 26.80      DDDD
ATOM    422  O1  HOH    14      27.357  49.759  34.240  1.00 39.17      DDDD
ATOM    423  O1  HOH    15      24.733  27.592  23.470  1.00 32.18      DDDD
ATOM    424  O1  HOH    16      14.170  44.599  27.947  1.00 22.95      DDDD
ATOM    425  O1  HOH    17      20.276  25.084  22.101  1.00 34.24      DDDD
ATOM    426  O1  HOH    18      29.757  46.787  25.914  1.00 32.87      DDDD
ATOM    427  O1  HOH    19      16.109  47.572  28.919  1.00 25.61      DDDD
ATOM    428  O1  HOH    20      20.598  27.145  28.577  1.00 42.58      DDDD
ATOM    429  O1  HOH    21      13.720  42.006  34.177  1.00 41.32      DDDD
ATOM    430  O1  HOH    22       9.862  36.301  36.553  1.00 42.51      DDDD
ATOM    431  O1  HOH    23      13.028  46.337  34.921  1.00 42.47      DDDD
ATOM    432  O1  HOH    24      13.493  28.418  29.428  1.00 35.66      DDDD
ATOM    433  O1  HOH    25      24.875  29.008  15.747  1.00 29.40      DDDD
ATOM    434  O1  HOH    26       9.314  38.831  29.518  1.00 51.99      DDDD
ATOM    435  O1  HOH    27      10.180  31.469  39.233  1.00 31.21      DDDD
ATOM    436  O1  HOH    28      25.476  48.072  40.572  1.00 39.27      DDDD
ATOM    437  O1  HOH    29      31.081  34.698  27.235  1.00 33.74      DDDD
ATOM    438  O1  HOH    30      31.298  42.367  30.254  1.00 36.79      DDDD
ATOM    439  O1  HOH    31      31.215  43.465  36.693  1.00 39.61      DDDD
ATOM    440  O1  HOH    32      31.131  36.994  25.336  1.00 24.69      DDDD
ATOM    441  O1  HOH    33      23.499  50.172  27.567  1.00 43.88      DDDD
ATOM    442  O1  HOH    34      25.774  28.226  13.220  1.00 42.15      DDDD
ATOM    443  O1  HOH    35      10.230  30.098  42.141  1.00 41.07      DDDD
ATOM    444  O1  HOH    36      14.015  49.717  22.317  1.00 39.84      DDDD
ATOM    445  O1  HOH    37      10.204  38.073  19.458  1.00 40.31      DDDD
ATOM    446  O1  HOH    38      12.662  29.600  26.750  1.00 32.98      DDDD
ATOM    447  O1  HOH    39      28.803  47.707  40.938  1.00 46.21      DDDD
ATOM    448  O1  HOH    40      11.017  31.521  28.344  1.00 54.70      DDDD
ATOM    449  O1  HOH    41      30.472  40.144  39.499  1.00 51.83      DDDD
ATOM    450  O1  HOH    42      21.967  26.655  25.595  1.00 42.22      DDDD
ATOM    451  O1  HOH    43      11.139  43.068  30.470  1.00 47.30      DDDD
ATOM    452  O1  HOH    44      23.345  25.207  22.836  1.00 43.72      DDDD
ATOM    453  O1  HOH    45      11.197  38.791  37.339  1.00 51.20      DDDD
ATOM    454  O1  HOH    46      11.297  44.391  28.073  1.00 44.11      DDDD
ATOM    455  O1  HOH    47      31.904  47.293  29.440  1.00 51.66      DDDD
ATOM    456  O1  HOH    48      18.689  25.539  24.806  1.00 47.85      DDDD
ATOM    457  O1  HOH    49      10.611  27.921  27.939  1.00 49.64      DDDD
ATOM    458  O1  HOH    50      19.305  52.302  33.994  1.00 43.45      DDDD
ATOM    459  O1  HOH    51      32.076  45.442  33.615  1.00 49.55      DDDD
ATOM    460  O1  HOH    52      26.329  50.919  37.246  1.00 50.10      DDDD
ATOM    461  O1  HOH    53       9.568  34.807  30.105  1.00 37.91      DDDD
ATOM    462  O1  HOH    54      33.029  39.678  37.405  1.00 50.67      DDDD
ATOM    463  O1  HOH    55      10.360  56.380  24.695  1.00 48.53      DDDD
ATOM    464  O1  HOH    56      34.403  40.937  31.693  1.00 43.44      DDDD
ATOM    465  O1  HOH    57      11.314  49.192  31.894  1.00 45.30      DDDD
ATOM    466  O1  HOH    58      23.490  52.512  29.875  1.00 43.20      DDDD
ATOM    467  O1  HOH    59       8.987  35.064  17.761  1.00 44.45      DDDD
ATOM    468  O1  HOH    60      18.537  50.031  38.157  1.00 51.39      DDDD
ATOM    469  O1  HOH    61      10.267  39.396  32.699  1.00 52.10      DDDD
ATOM    470  O1  HOH    62      35.086  38.420  34.741  1.00 47.38      DDDD
ATOM    471  O1  HOH    63       8.011  28.954  25.030  1.00 50.12      DDDD
ATOM    472  O1  HOH    64      28.054  52.698  34.038  1.00 58.22      DDDD
ATOM    473  O1  HOH    65      10.520  53.326  30.703  1.00 51.36      DDDD
ATOM    474  O1  HOH    66      30.670  43.219  41.498  1.00 46.33      DDDD
ATOM    475  O1  HOH    67       9.874  46.284  32.366  1.00 55.57      DDDD
ATOM    476  O1  HOH    68       8.655  41.824  27.951  1.00 51.10      DDDD
ATOM    477  O1  HOH    69       8.149  26.002  26.992  1.00 44.79      DDDD
ATOM    478  O1  HOH    70      10.934  27.594  24.456  1.00 54.69      DDDD
ATOM    479  O1  HOH    71      34.145  34.145  34.145  0.33 16.74      DDDD
END





the fourth round pdb file:


REMARK FILENAME="brefinement.pdb"
REMARK  r= 0.176811 free_r= 0.21222
REMARK DATE:04-Dec-97  00:00:56       created by user: diao
ATOM      1  C   GLY     1      15.260  45.371  31.294  1.00 25.68      AAAA
ATOM      2  O   GLY     1      15.870  45.608  32.345  1.00 16.39      AAAA
ATOM      3  N   GLY     1      13.643  47.085  32.021  1.00 23.24      AAAA
ATOM      4  CA  GLY     1      13.899  45.993  31.051  1.00 19.67      AAAA
ATOM      5  N   ILE     2      15.753  44.635  30.295  1.00 17.07      AAAA
ATOM      6  CA  ILE     2      17.033  43.941  30.371  1.00 14.66      AAAA
ATOM      7  CB  ILE     2      17.328  43.121  29.099  1.00 23.04      AAAA
ATOM      8  CG2 ILE     2      17.686  44.049  27.929  1.00 17.44      AAAA
ATOM      9  CG1 ILE     2      18.437  42.106  29.381  1.00 17.84      AAAA
ATOM     10  CD1 ILE     2      18.589  41.067  28.323  1.00 23.70      AAAA
ATOM     11  C   ILE     2      18.231  44.811  30.693  1.00 14.69      AAAA
ATOM     12  O   ILE     2      19.117  44.359  31.392  1.00 13.73      AAAA
ATOM     13  N   VAL     3      18.272  46.047  30.204  1.00 14.13      AAAA
ATOM     14  CA  VAL     3      19.412  46.920  30.486  1.00 17.16      AAAA
ATOM     15  CB  VAL     3      19.402  48.173  29.565  1.00 25.81      AAAA
ATOM     16  CG1 VAL     3      20.463  49.158  29.985  1.00 20.18      AAAA
ATOM     17  CG2 VAL     3      19.638  47.731  28.123  1.00 21.03      AAAA
ATOM     18  C   VAL     3      19.488  47.293  31.977  1.00 13.76      AAAA
ATOM     19  O   VAL     3      20.559  47.258  32.579  1.00 16.01      AAAA
ATOM     20  N   GLU     4      18.338  47.591  32.575  1.00 15.54      AAAA
ATOM     21  CA  GLU     4      18.267  47.938  33.989  1.00 17.29      AAAA
ATOM     22  CB  GLU     4      16.854  48.412  34.351  1.00 23.74      AAAA
ATOM     23  CG  GLU     4      16.423  49.758  33.713  1.00 49.61      AAAA
ATOM     24  CD  GLU     4      16.270  49.733  32.175  1.00 53.04      AAAA
ATOM     25  OE1 GLU     4      15.698  48.766  31.615  1.00 30.54      AAAA
ATOM     26  OE2 GLU     4      16.710  50.711  31.522  1.00 56.85      AAAA
ATOM     27  C   GLU     4      18.665  46.730  34.859  1.00 18.07      AAAA
ATOM     28  O   GLU     4      19.387  46.889  35.843  1.00 19.40      AAAA
ATOM     29  N   GLN     5      18.228  45.529  34.479  1.00 12.72      AAAA
ATOM     30  CA  GLN     5      18.545  44.304  35.224  1.00 12.88      AAAA
ATOM     31  CB  GLN     5      17.470  43.243  34.977  1.00 13.85      AAAA
ATOM     32  CG  GLN     5      16.032  43.665  35.284  1.00 25.23      AAAA
ATOM     33  CD  GLN     5      15.858  44.324  36.656  1.00 43.92      AAAA
ATOM     34  OE1 GLN     5      16.488  43.939  37.640  1.00 22.19      AAAA
ATOM     35  NE2 GLN     5      14.979  45.324  36.716  1.00 29.80      AAAA
ATOM     36  C   GLN     5      19.932  43.647  35.004  1.00 15.49      AAAA
ATOM     37  O   GLN     5      20.456  42.991  35.904  1.00 14.03      AAAA
ATOM     38  N   CYS     6      20.541  43.844  33.840  1.00 12.78      AAAA
ATOM     39  CA  CYS     6      21.814  43.198  33.512  1.00 11.02      AAAA
ATOM     40  C   CYS     6      23.021  44.079  33.213  1.00 10.55      AAAA
ATOM     41  O   CYS     6      24.155  43.615  33.319  1.00 11.39      AAAA
ATOM     42  CB  CYS     6      21.584  42.209  32.368  1.00 10.10      AAAA
ATOM     43  SG  CYS     6      20.741  40.698  32.917  1.00 12.48      AAAA
ATOM     44  N   CYS     7      22.769  45.328  32.828  1.00  9.76      AAAA
ATOM     45  CA  CYS     7      23.826  46.295  32.524  1.00 12.15      AAAA
ATOM     46  C   CYS     7      24.056  47.258  33.693  1.00 12.55      AAAA
ATOM     47  O   CYS     7      25.157  47.320  34.229  1.00 12.95      AAAA
ATOM     48  CB  CYS     7      23.503  47.066  31.237  1.00 12.41      AAAA
ATOM     49  SG  CYS     7      24.658  48.415  30.861  1.00 15.51      AAAA
ATOM     50  N   THR     8      23.016  47.993  34.092  1.00 19.07      AAAA
ATOM     51  CA  THR     8      23.145  48.936  35.207  1.00 23.73      AAAA
ATOM     52  CB  THR     8      22.072  50.076  35.184  1.00 22.44      AAAA
ATOM     53  OG1 THR     8      20.799  49.581  35.589  1.00 54.05      AAAA
ATOM     54  CG2 THR     8      21.937  50.646  33.795  1.00 23.72      AAAA
ATOM     55  C   THR     8      23.255  48.220  36.560  1.00 18.78      AAAA
ATOM     56  O   THR     8      23.833  48.751  37.495  1.00 26.09      AAAA
ATOM     57  N   SER     9      22.719  47.009  36.656  1.00 15.73      AAAA
ATOM     58  CA  SER     9      22.872  46.203  37.863  1.00 15.50      AAAA
ATOM     59  CB  SER     9      21.575  46.112  38.657  1.00 16.12      AAAA
ATOM     60  OG  SER     9      20.566  45.485  37.908  1.00 39.65      AAAA
ATOM     61  C   SER     9      23.440  44.822  37.433  1.00 16.09      AAAA
ATOM     62  O   SER     9      23.587  44.576  36.237  1.00 14.55      AAAA
ATOM     63  N   ILE    10      23.808  43.958  38.381  1.00 12.82      AAAA
ATOM     64  CA  ILE    10      24.410  42.664  38.051  1.00 10.40      AAAA
ATOM     65  CB  ILE    10      25.095  42.032  39.279  1.00 15.62      AAAA
ATOM     66  CG2 ILE    10      25.733  40.697  38.920  1.00 10.79      AAAA
ATOM     67  CG1 ILE    10      26.167  42.985  39.799  1.00 17.38      AAAA
ATOM     68  CD1 ILE    10      26.781  42.560  41.113  1.00 26.43      AAAA
ATOM     69  C   ILE    10      23.427  41.687  37.435  1.00 14.13      AAAA
ATOM     70  O   ILE    10      22.346  41.471  37.954  1.00 12.20      AAAA
ATOM     71  N   CYS    11      23.816  41.090  36.320  1.00 11.46      AAAA
ATOM     72  CA  CYS    11      22.958  40.139  35.631  1.00 17.42      AAAA
ATOM     73  C   CYS    11      22.895  38.760  36.348  1.00 13.06      AAAA
ATOM     74  O   CYS    11      23.623  38.514  37.294  1.00 12.97      AAAA
ATOM     75  CB  CYS    11      23.456  40.004  34.180  1.00 12.46      AAAA
ATOM     76  SG  CYS    11      22.263  39.366  32.956  1.00 14.86      AAAA
ATOM     77  N   SER    12      21.970  37.908  35.920  1.00 12.40      AAAA
ATOM     78  CA  SER    12      21.820  36.570  36.468  1.00 12.44      AAAA
ATOM     79  CB  SER    12      20.903  36.558  37.701  1.00 12.63      AAAA
ATOM     80  OG  SER    12      19.560  36.877  37.391  1.00 16.46      AAAA
ATOM     81  C   SER    12      21.233  35.697  35.375  1.00 12.25      AAAA
ATOM     82  O   SER    12      20.578  36.195  34.461  1.00 10.82      AAAA
ATOM     83  N   LEU    13      21.473  34.394  35.470  1.00 10.24      AAAA
ATOM     84  CA  LEU    13      20.930  33.421  34.513  1.00 10.64      AAAA
ATOM     85  CB  LEU    13      21.483  32.022  34.807  1.00  9.66      AAAA
ATOM     86  CG  LEU    13      20.987  30.868  33.934  1.00 10.67      AAAA
ATOM     87  CD1 LEU    13      21.387  31.076  32.505  1.00 11.97      AAAA
ATOM     88  CD2 LEU    13      21.519  29.556  34.441  1.00 10.52      AAAA
ATOM     89  C   LEU    13      19.387  33.416  34.568  1.00  9.52      AAAA
ATOM     90  O   LEU    13      18.728  33.321  33.534  1.00 10.21      AAAA
ATOM     91  N   TYR    14      18.823  33.567  35.766  1.00 11.15      AAAA
ATOM     92  CA  TYR    14      17.381  33.584  35.945  1.00 13.11      AAAA
ATOM     93  CB  TYR    14      17.020  33.836  37.418  1.00 13.27      AAAA
ATOM     94  CG  TYR    14      15.539  33.815  37.693  1.00 11.60      AAAA
ATOM     95  CD1 TYR    14      14.933  32.700  38.285  1.00 14.75      AAAA
ATOM     96  CE1 TYR    14      13.547  32.661  38.476  1.00 21.64      AAAA
ATOM     97  CD2 TYR    14      14.727  34.888  37.306  1.00 13.51      AAAA
ATOM     98  CE2 TYR    14      13.359  34.856  37.489  1.00 15.76      AAAA
ATOM     99  CZ  TYR    14      12.771  33.753  38.071  1.00 15.61      AAAA
ATOM    100  OH  TYR    14      11.415  33.773  38.283  1.00 19.45      AAAA
ATOM    101  C   TYR    14      16.773  34.673  35.074  1.00 13.08      AAAA
ATOM    102  O   TYR    14      15.810  34.421  34.358  1.00 12.49      AAAA
ATOM    103  N   GLN    15      17.334  35.880  35.155  1.00  8.68      AAAA
ATOM    104  CA  GLN    15      16.851  37.016  34.377  1.00 13.09      AAAA
ATOM    105  CB  GLN    15      17.407  38.320  34.934  1.00 15.29      AAAA
ATOM    106  CG  GLN    15      16.773  38.764  36.253  1.00 20.09      AAAA
ATOM    107  CD  GLN    15      15.300  39.098  36.115  1.00 35.02      AAAA
ATOM    108  OE1 GLN    15      14.486  38.750  36.971  1.00 27.50      AAAA
ATOM    109  NE2 GLN    15      14.949  39.783  35.027  1.00 32.19      AAAA
ATOM    110  C   GLN    15      17.116  36.913  32.864  1.00 13.02      AAAA
ATOM    111  O   GLN    15      16.248  37.260  32.067  1.00 11.96      AAAA
ATOM    112  N   LEU    16      18.296  36.435  32.469  1.00  9.60      AAAA
ATOM    113  CA  LEU    16      18.610  36.268  31.055  1.00 10.43      AAAA
ATOM    114  CB  LEU    16      20.014  35.678  30.848  1.00 13.05      AAAA
ATOM    115  CG  LEU    16      21.202  36.619  30.909  1.00 18.61      AAAA
ATOM    116  CD1 LEU    16      22.470  35.822  30.881  1.00 15.10      AAAA
ATOM    117  CD2 LEU    16      21.151  37.624  29.768  1.00 13.95      AAAA
ATOM    118  C   LEU    16      17.603  35.368  30.342  1.00 12.14      AAAA
ATOM    119  O   LEU    16      17.152  35.698  29.265  1.00 11.29      AAAA
ATOM    120  N   GLU    17      17.254  34.230  30.941  1.00 10.18      AAAA
ATOM    121  CA  GLU    17      16.315  33.302  30.335  1.00 10.28      AAAA
ATOM    122  CB  GLU    17      16.296  31.968  31.063  1.00 10.23      AAAA
ATOM    123  CG  GLU    17      17.531  31.131  30.779  1.00 14.37      AAAA
ATOM    124  CD  GLU    17      17.366  29.679  31.171  1.00 20.05      AAAA
ATOM    125  OE1 GLU    17      16.687  29.398  32.172  1.00 15.44      AAAA
ATOM    126  OE2 GLU    17      17.905  28.811  30.469  1.00 16.32      AAAA
ATOM    127  C   GLU    17      14.909  33.854  30.143  1.00 12.97      AAAA
ATOM    128  O   GLU    17      14.143  33.315  29.350  1.00 14.49      AAAA
ATOM    129  N   ASN    18      14.598  34.963  30.815  1.00 10.58      AAAA
ATOM    130  CA  ASN    18      13.302  35.623  30.658  1.00 12.13      AAAA
ATOM    131  CB  ASN    18      13.114  36.775  31.657  1.00 14.51      AAAA
ATOM    132  CG  ASN    18      12.686  36.309  33.033  1.00 17.18      AAAA
ATOM    133  OD1 ASN    18      12.180  35.205  33.197  1.00 17.44      AAAA
ATOM    134  ND2 ASN    18      12.877  37.159  34.026  1.00 18.75      AAAA
ATOM    135  C   ASN    18      13.237  36.209  29.260  1.00 14.22      AAAA
ATOM    136  O   ASN    18      12.164  36.566  28.795  1.00 16.93      AAAA
ATOM    137  N   TYR    19      14.397  36.354  28.619  1.00 11.05      AAAA
ATOM    138  CA  TYR    19      14.478  36.913  27.278  1.00 12.57      AAAA
ATOM    139  CB  TYR    19      15.465  38.065  27.235  1.00 13.32      AAAA
ATOM    140  CG  TYR    19      15.042  39.161  28.160  1.00 15.63      AAAA
ATOM    141  CD1 TYR    19      15.481  39.180  29.474  1.00 16.30      AAAA
ATOM    142  CE1 TYR    19      15.012  40.113  30.361  1.00 17.52      AAAA
ATOM    143  CD2 TYR    19      14.119  40.125  27.757  1.00 18.37      AAAA
ATOM    144  CE2 TYR    19      13.640  41.070  28.649  1.00 19.44      AAAA
ATOM    145  CZ  TYR    19      14.094  41.051  29.946  1.00 21.02      AAAA
ATOM    146  OH  TYR    19      13.611  41.956  30.853  1.00 32.45      AAAA
ATOM    147  C   TYR    19      14.699  35.960  26.133  1.00 14.09      AAAA
ATOM    148  O   TYR    19      14.898  36.391  25.017  1.00 15.36      AAAA
ATOM    149  N   CYS    20      14.692  34.662  26.408  1.00 14.81      AAAA
ATOM    150  CA  CYS    20      14.812  33.655  25.355  1.00 13.11      AAAA
ATOM    151  C   CYS    20      13.399  33.454  24.838  1.00 15.33      AAAA
ATOM    152  O   CYS    20      12.445  33.780  25.535  1.00 20.43      AAAA
ATOM    153  CB  CYS    20      15.303  32.311  25.912  1.00 13.00      AAAA
ATOM    154  SG  CYS    20      16.910  32.314  26.754  1.00 12.98      AAAA
ATOM    155  N   ASN    21      13.254  32.937  23.622  1.00 20.91      AAAA
ATOM    156  CA  ASN    21      11.918  32.663  23.072  1.00 37.65      AAAA
ATOM    157  CB  ASN    21      11.926  32.642  21.548  1.00 23.28      AAAA
ATOM    158  CG  ASN    21      12.204  33.998  20.953  1.00 25.33      AAAA
ATOM    159  OD1 ASN    21      13.043  34.131  20.072  1.00 36.85      AAAA
ATOM    160  ND2 ASN    21      11.506  35.017  21.432  1.00 37.08      AAAA
ATOM    161  C   ASN    21      11.357  31.340  23.593  1.00 30.05      AAAA
ATOM    162  O   ASN    21      12.137  30.434  23.916  1.00 25.58      AAAA
ATOM    163  OT  ASN    21      10.125  31.246  23.717  1.00 67.63      AAAA
ATOM    164  CB  PHE     1      30.217  33.569  32.076  1.00 20.74      BBBB
ATOM    165  CG  PHE     1      29.306  32.991  31.006  1.00 17.59      BBBB
ATOM    166  CD1 PHE     1      29.069  33.661  29.810  1.00 21.45      BBBB
ATOM    167  CD2 PHE     1      28.674  31.767  31.218  1.00 19.17      BBBB
ATOM    168  CE1 PHE     1      28.217  33.120  28.858  1.00 24.31      BBBB
ATOM    169  CE2 PHE     1      27.825  31.224  30.270  1.00 23.16      BBBB
ATOM    170  CZ  PHE     1      27.595  31.903  29.088  1.00 22.23      BBBB
ATOM    171  C   PHE     1      28.901  35.743  32.246  1.00 25.00      BBBB
ATOM    172  O   PHE     1      28.620  36.750  31.609  1.00 28.55      BBBB
ATOM    173  N   PHE     1      31.167  35.545  33.207  1.00 24.90      BBBB
ATOM    174  CA  PHE     1      30.285  35.105  32.103  1.00 18.00      BBBB
ATOM    175  N   VAL     2      28.060  35.176  33.100  1.00 13.53      BBBB
ATOM    176  CA  VAL     2      26.696  35.664  33.306  1.00 13.01      BBBB
ATOM    177  CB  VAL     2      25.726  34.447  33.383  1.00 16.75      BBBB
ATOM    178  CG1 VAL     2      24.438  34.824  34.046  1.00 30.41      BBBB
ATOM    179  CG2 VAL     2      25.443  33.918  31.996  1.00 16.51      BBBB
ATOM    180  C   VAL     2      26.475  36.583  34.532  1.00 16.88      BBBB
ATOM    181  O   VAL     2      25.674  37.512  34.487  1.00 14.37      BBBB
ATOM    182  N   ASN     3      27.238  36.358  35.593  1.00 11.33      BBBB
ATOM    183  CA  ASN     3      27.077  37.103  36.832  1.00 11.92      BBBB
ATOM    184  CB  ASN     3      27.239  36.125  37.990  1.00 14.08      BBBB
ATOM    185  CG  ASN     3      26.283  34.965  37.878  1.00 15.09      BBBB
ATOM    186  OD1 ASN     3      25.088  35.133  38.075  1.00 13.29      BBBB
ATOM    187  ND2 ASN     3      26.795  33.793  37.508  1.00 12.65      BBBB
ATOM    188  C   ASN     3      27.964  38.319  36.991  1.00 12.98      BBBB
ATOM    189  O   ASN     3      28.771  38.402  37.894  1.00 14.87      BBBB
ATOM    190  N   GLN     4      27.714  39.310  36.148  1.00 16.45      BBBB
ATOM    191  CA  GLN     4      28.492  40.547  36.109  1.00 16.46      BBBB
ATOM    192  CB  GLN     4      29.794  40.293  35.325  1.00 16.72      BBBB
ATOM    193  CG  GLN     4      29.572  39.800  33.889  1.00 24.65      BBBB
ATOM    194  CD  GLN     4      30.826  39.209  33.232  1.00 38.34      BBBB
ATOM    195  OE1 GLN     4      31.000  38.005  33.201  1.00 42.07      BBBB
ATOM    196  NE2 GLN     4      31.674  40.062  32.684  1.00 43.33      BBBB
ATOM    197  C   GLN     4      27.643  41.584  35.375  1.00 14.83      BBBB
ATOM    198  O   GLN     4      26.505  41.301  35.014  1.00 12.91      BBBB
ATOM    199  N   HIS     5      28.172  42.795  35.206  1.00 15.23      BBBB
ATOM    200  CA  HIS     5      27.458  43.838  34.457  1.00 12.12      BBBB
ATOM    201  CB  HIS     5      28.024  45.227  34.755  1.00 16.10      BBBB
ATOM    202  CG  HIS     5      27.814  45.678  36.160  1.00 18.26      BBBB
ATOM    203  CD2 HIS     5      28.593  45.558  37.261  1.00 22.14      BBBB
ATOM    204  ND1 HIS     5      26.674  46.331  36.570  1.00 21.36      BBBB
ATOM    205  CE1 HIS     5      26.755  46.594  37.857  1.00 18.65      BBBB
ATOM    206  NE2 HIS     5      27.910  46.135  38.305  1.00 23.44      BBBB
ATOM    207  C   HIS     5      27.704  43.515  32.989  1.00 10.27      BBBB
ATOM    208  O   HIS     5      28.847  43.381  32.579  1.00 13.99      BBBB
ATOM    209  N   LEU     6      26.628  43.351  32.230  1.00 10.69      BBBB
ATOM    210  CA  LEU     6      26.686  43.017  30.807  1.00 11.83      BBBB
ATOM    211  CB  LEU     6      26.057  41.634  30.559  1.00 11.91      BBBB
ATOM    212  CG  LEU     6      26.774  40.398  31.141  1.00 13.45      BBBB
ATOM    213  CD1 LEU     6      25.891  39.149  30.987  1.00 14.11      BBBB
ATOM    214  CD2 LEU     6      28.120  40.204  30.459  1.00 12.52      BBBB
ATOM    215  C   LEU     6      25.964  44.090  30.006  1.00 12.01      BBBB
ATOM    216  O   LEU     6      24.755  44.235  30.095  1.00 11.04      BBBB
ATOM    217  N   CYS     7      26.721  44.836  29.207  1.00 12.64      BBBB
ATOM    218  CA  CYS     7      26.162  45.923  28.415  1.00 14.38      BBBB
ATOM    219  C   CYS     7      26.502  45.799  26.937  1.00 11.56      BBBB
ATOM    220  O   CYS     7      27.537  45.245  26.581  1.00 11.56      BBBB
ATOM    221  CB  CYS     7      26.690  47.264  28.945  1.00 13.81      BBBB
ATOM    222  SG  CYS     7      26.452  47.543  30.734  1.00 16.21      BBBB
ATOM    223  N   GLY     8      25.611  46.302  26.093  1.00 11.48      BBBB
ATOM    224  CA  GLY     8      25.850  46.287  24.660  1.00 17.17      BBBB
ATOM    225  C   GLY     8      26.136  44.930  24.057  1.00 12.53      BBBB
ATOM    226  O   GLY     8      25.432  43.969  24.319  1.00  9.24      BBBB
ATOM    227  N   SER     9      27.188  44.852  23.248  1.00 10.52      BBBB
ATOM    228  CA  SER     9      27.546  43.594  22.609  1.00 12.32      BBBB
ATOM    229  CB  SER     9      28.753  43.765  21.662  1.00  9.37      BBBB
ATOM    230  OG  SER     9      29.937  44.064  22.365  1.00 10.33      BBBB
ATOM    231  C   SER     9      27.815  42.477  23.614  1.00  8.11      BBBB
ATOM    232  O   SER     9      27.566  41.326  23.316  1.00  8.23      BBBB
ATOM    233  N   HIS    10      28.303  42.829  24.798  1.00  7.77      BBBB
ATOM    234  CA  HIS    10      28.599  41.839  25.829  1.00  7.48      BBBB
ATOM    235  CB  HIS    10      29.335  42.484  27.012  1.00 10.08      BBBB
ATOM    236  CG  HIS    10      30.646  43.136  26.647  1.00 15.42      BBBB
ATOM    237  CD2 HIS    10      31.171  43.483  25.452  1.00 11.41      BBBB
ATOM    238  ND1 HIS    10      31.586  43.487  27.593  1.00 16.55      BBBB
ATOM    239  CE1 HIS    10      32.633  44.020  26.994  1.00 13.55      BBBB
ATOM    240  NE2 HIS    10      32.411  44.031  25.695  1.00 13.56      BBBB
ATOM    241  C   HIS    10      27.277  41.207  26.285  1.00 10.87      BBBB
ATOM    242  O   HIS    10      27.212  40.009  26.515  1.00 11.57      BBBB
ATOM    243  N   LEU    11      26.221  42.010  26.362  1.00  9.76      BBBB
ATOM    244  CA  LEU    11      24.910  41.510  26.756  1.00  9.91      BBBB
ATOM    245  CB  LEU    11      23.981  42.675  27.112  1.00  9.75      BBBB
ATOM    246  CG  LEU    11      22.562  42.341  27.577  1.00 12.22      BBBB
ATOM    247  CD1 LEU    11      22.583  41.301  28.700  1.00 10.66      BBBB
ATOM    248  CD2 LEU    11      21.862  43.613  28.015  1.00 14.88      BBBB
ATOM    249  C   LEU    11      24.299  40.625  25.671  1.00  8.88      BBBB
ATOM    250  O   LEU    11      23.831  39.536  25.966  1.00  9.20      BBBB
ATOM    251  N   VAL    12      24.367  41.048  24.411  1.00  8.86      BBBB
ATOM    252  CA  VAL    12      23.802  40.237  23.341  1.00 11.87      BBBB
ATOM    253  CB  VAL    12      23.630  41.005  21.982  1.00 17.35      BBBB
ATOM    254  CG1 VAL    12      22.972  42.350  22.199  1.00 17.34      BBBB
ATOM    255  CG2 VAL    12      24.885  41.157  21.280  1.00 21.82      BBBB
ATOM    256  C   VAL    12      24.526  38.903  23.173  1.00  9.19      BBBB
ATOM    257  O   VAL    12      23.898  37.901  22.873  1.00  9.70      BBBB
ATOM    258  N   GLU    13      25.836  38.877  23.407  1.00  9.51      BBBB
ATOM    259  CA  GLU    13      26.576  37.631  23.292  1.00 10.44      BBBB
ATOM    260  CB  GLU    13      28.075  37.867  23.325  1.00 12.95      BBBB
ATOM    261  CG  GLU    13      28.610  38.413  22.032  1.00 22.59      BBBB
ATOM    262  CD  GLU    13      30.134  38.359  21.925  1.00 40.55      BBBB
ATOM    263  OE1 GLU    13      30.603  38.581  20.801  1.00 37.15      BBBB
ATOM    264  OE2 GLU    13      30.858  38.088  22.919  1.00 25.75      BBBB
ATOM    265  C   GLU    13      26.158  36.653  24.396  1.00  9.41      BBBB
ATOM    266  O   GLU    13      26.081  35.446  24.168  1.00  8.49      BBBB
ATOM    267  N   ALA    14      25.908  37.173  25.589  1.00  7.99      BBBB
ATOM    268  CA  ALA    14      25.472  36.324  26.706  1.00 11.42      BBBB
ATOM    269  CB  ALA    14      25.398  37.130  27.987  1.00  8.65      BBBB
ATOM    270  C   ALA    14      24.113  35.708  26.373  1.00 10.02      BBBB
ATOM    271  O   ALA    14      23.916  34.525  26.567  1.00  9.43      BBBB
ATOM    272  N   LEU    15      23.203  36.509  25.819  1.00  7.84      BBBB
ATOM    273  CA  LEU    15      21.884  36.041  25.418  1.00  9.68      BBBB
ATOM    274  CB  LEU    15      21.040  37.183  24.866  1.00  8.09      BBBB
ATOM    275  CG  LEU    15      20.397  38.070  25.918  1.00 11.40      BBBB
ATOM    276  CD1 LEU    15      19.850  39.314  25.284  1.00 12.94      BBBB
ATOM    277  CD2 LEU    15      19.290  37.298  26.613  1.00 11.83      BBBB
ATOM    278  C   LEU    15      22.029  34.967  24.358  1.00 12.39      BBBB
ATOM    279  O   LEU    15      21.373  33.929  24.425  1.00 10.66      BBBB
ATOM    280  N   TYR    16      22.900  35.215  23.389  1.00 10.99      BBBB
ATOM    281  CA  TYR    16      23.156  34.254  22.317  1.00 12.36      BBBB
ATOM    282  CB  TYR    16      24.184  34.833  21.352  1.00  9.96      BBBB
ATOM    283  CG  TYR    16      24.705  33.826  20.368  1.00  9.25      BBBB
ATOM    284  CD1 TYR    16      23.888  33.324  19.354  1.00 10.04      BBBB
ATOM    285  CE1 TYR    16      24.365  32.375  18.456  1.00 12.46      BBBB
ATOM    286  CD2 TYR    16      26.014  33.349  20.465  1.00 10.22      BBBB
ATOM    287  CE2 TYR    16      26.499  32.402  19.580  1.00 12.09      BBBB
ATOM    288  CZ  TYR    16      25.672  31.917  18.573  1.00 13.45      BBBB
ATOM    289  OH  TYR    16      26.171  31.024  17.664  1.00 14.69      BBBB
ATOM    290  C   TYR    16      23.597  32.871  22.834  1.00  8.75      BBBB
ATOM    291  O   TYR    16      23.052  31.853  22.438  1.00  9.70      BBBB
ATOM    292  N   LEU    17      24.562  32.856  23.743  1.00  9.78      BBBB
ATOM    293  CA  LEU    17      25.081  31.617  24.328  1.00 11.28      BBBB
ATOM    294  CB  LEU    17      26.345  31.910  25.116  1.00 12.67      BBBB
ATOM    295  CG  LEU    17      27.550  32.198  24.232  1.00 12.91      BBBB
ATOM    296  CD1 LEU    17      28.686  32.748  25.058  1.00 17.06      BBBB
ATOM    297  CD2 LEU    17      27.945  30.940  23.508  1.00 15.47      BBBB
ATOM    298  C   LEU    17      24.105  30.889  25.227  1.00 11.40      BBBB
ATOM    299  O   LEU    17      24.005  29.671  25.173  1.00 14.29      BBBB
ATOM    300  N   VAL    18      23.388  31.644  26.043  1.00  8.54      BBBB
ATOM    301  CA  VAL    18      22.434  31.073  26.985  1.00 14.43      BBBB
ATOM    302  CB  VAL    18      22.061  32.079  28.112  1.00 12.15      BBBB
ATOM    303  CG1 VAL    18      20.918  31.554  28.943  1.00 16.28      BBBB
ATOM    304  CG2 VAL    18      23.259  32.338  29.014  1.00 11.28      BBBB
ATOM    305  C   VAL    18      21.178  30.541  26.304  1.00 14.35      BBBB
ATOM    306  O   VAL    18      20.782  29.405  26.530  1.00 14.16      BBBB
ATOM    307  N   CYS    19      20.601  31.327  25.410  1.00  9.64      BBBB
ATOM    308  CA  CYS    19      19.376  30.921  24.748  1.00  9.10      BBBB
ATOM    309  C   CYS    19      19.522  29.860  23.667  1.00 11.55      BBBB
ATOM    310  O   CYS    19      18.591  29.121  23.395  1.00 14.74      BBBB
ATOM    311  CB  CYS    19      18.611  32.141  24.237  1.00 11.10      BBBB
ATOM    312  SG  CYS    19      18.128  33.344  25.522  1.00 11.94      BBBB
ATOM    313  N   GLY    20      20.689  29.771  23.064  1.00 13.86      BBBB
ATOM    314  CA  GLY    20      20.897  28.750  22.052  1.00 28.42      BBBB
ATOM    315  C   GLY    20      19.913  28.750  20.906  1.00 20.94      BBBB
ATOM    316  O   GLY    20      19.515  29.805  20.433  1.00 14.92      BBBB
ATOM    317  N   GLU    21      19.488  27.556  20.503  1.00 24.86      BBBB
ATOM    318  CA  GLU    21      18.564  27.377  19.393  1.00 21.42      BBBB
ATOM    319  CB  GLU    21      18.488  25.897  19.000  1.00 31.12      BBBB
ATOM    320  CG  GLU    21      19.827  25.250  18.619  1.00 64.84      BBBB
ATOM    321  CD  GLU    21      20.686  26.078  17.633  1.00 86.59      BBBB
ATOM    322  OE1 GLU    21      21.938  26.066  17.791  1.00 95.73      BBBB
ATOM    323  OE2 GLU    21      20.137  26.729  16.697  1.00 74.55      BBBB
ATOM    324  C   GLU    21      17.159  27.945  19.596  1.00 19.96      BBBB
ATOM    325  O   GLU    21      16.363  27.974  18.664  1.00 27.34      BBBB
ATOM    326  N   ARG    22      16.851  28.385  20.810  1.00 19.05      BBBB
ATOM    327  CA  ARG    22      15.554  28.979  21.112  1.00 18.59      BBBB
ATOM    328  CB  ARG    22      15.328  29.037  22.618  1.00 18.62      BBBB
ATOM    329  CG  ARG    22      14.950  27.739  23.278  1.00 39.16      BBBB
ATOM    330  CD  ARG    22      14.782  27.957  24.772  1.00 35.75      BBBB
ATOM    331  NE  ARG    22      16.071  27.944  25.458  1.00 39.65      BBBB
ATOM    332  CZ  ARG    22      16.256  28.321  26.718  1.00 47.06      BBBB
ATOM    333  NH1 ARG    22      15.226  28.756  27.436  1.00 35.33      BBBB
ATOM    334  NH2 ARG    22      17.470  28.232  27.270  1.00 39.96      BBBB
ATOM    335  C   ARG    22      15.467  30.412  20.590  1.00 17.92      BBBB
ATOM    336  O   ARG    22      14.383  30.912  20.335  1.00 20.13      BBBB
ATOM    337  N   GLY    23      16.609  31.088  20.496  1.00 14.97      BBBB
ATOM    338  CA  GLY    23      16.620  32.467  20.063  1.00 15.68      BBBB
ATOM    339  C   GLY    23      16.316  33.406  21.227  1.00 19.19      BBBB
ATOM    340  O   GLY    23      16.071  32.959  22.356  1.00 12.97      BBBB
ATOM    341  N   PHE    24      16.307  34.708  20.961  1.00 11.81      BBBB
ATOM    342  CA  PHE    24      16.042  35.699  21.995  1.00 11.60      BBBB
ATOM    343  CB  PHE    24      17.308  35.918  22.857  1.00 11.24      BBBB
ATOM    344  CG  PHE    24      18.495  36.492  22.092  1.00 12.47      BBBB
ATOM    345  CD1 PHE    24      19.420  35.660  21.488  1.00 12.44      BBBB
ATOM    346  CD2 PHE    24      18.658  37.860  21.959  1.00 15.46      BBBB
ATOM    347  CE1 PHE    24      20.487  36.181  20.764  1.00 12.70      BBBB
ATOM    348  CE2 PHE    24      19.724  38.386  21.236  1.00 15.28      BBBB
ATOM    349  CZ  PHE    24      20.632  37.538  20.638  1.00 11.96      BBBB
ATOM    350  C   PHE    24      15.598  37.025  21.406  1.00 14.98      BBBB
ATOM    351  O   PHE    24      15.616  37.214  20.192  1.00 14.47      BBBB
ATOM    352  N   PHE    25      15.169  37.925  22.271  1.00 10.19      BBBB
ATOM    353  CA  PHE    25      14.800  39.255  21.831  1.00 13.64      BBBB
ATOM    354  CB  PHE    25      13.263  39.473  21.782  1.00 19.01      BBBB
ATOM    355  CG  PHE    25      12.563  39.311  23.087  1.00 20.20      BBBB
ATOM    356  CD1 PHE    25      12.170  38.050  23.528  1.00 30.93      BBBB
ATOM    357  CD2 PHE    25      12.284  40.423  23.879  1.00 30.60      BBBB
ATOM    358  CE1 PHE    25      11.502  37.899  24.739  1.00 29.61      BBBB
ATOM    359  CE2 PHE    25      11.617  40.289  25.090  1.00 25.58      BBBB
ATOM    360  CZ  PHE    25      11.229  39.023  25.519  1.00 30.45      BBBB
ATOM    361  C   PHE    25      15.551  40.257  22.703  1.00 14.88      BBBB
ATOM    362  O   PHE    25      15.779  40.033  23.889  1.00 15.08      BBBB
ATOM    363  N   TYR    26      16.039  41.306  22.068  1.00 12.92      BBBB
ATOM    364  CA  TYR    26      16.809  42.337  22.732  1.00 16.88      BBBB
ATOM    365  CB  TYR    26      18.244  42.336  22.189  1.00 13.00      BBBB
ATOM    366  CG  TYR    26      19.114  43.437  22.738  1.00 20.13      BBBB
ATOM    367  CD1 TYR    26      19.543  44.493  21.926  1.00 18.26      BBBB
ATOM    368  CE1 TYR    26      20.335  45.515  22.434  1.00 15.63      BBBB
ATOM    369  CD2 TYR    26      19.509  43.439  24.072  1.00 23.08      BBBB
ATOM    370  CE2 TYR    26      20.307  44.461  24.586  1.00 21.21      BBBB
ATOM    371  CZ  TYR    26      20.712  45.493  23.764  1.00 19.81      BBBB
ATOM    372  OH  TYR    26      21.479  46.509  24.280  1.00 22.40      BBBB
ATOM    373  C   TYR    26      16.142  43.683  22.534  1.00 17.52      BBBB
ATOM    374  O   TYR    26      16.101  44.194  21.429  1.00 14.27      BBBB
ATOM    375  N   THR    27      15.629  44.253  23.615  1.00 17.49      BBBB
ATOM    376  CA  THR    27      14.927  45.538  23.580  1.00 20.23      BBBB
ATOM    377  CB  THR    27      13.390  45.354  23.854  1.00 42.42      BBBB
ATOM    378  OG1 THR    27      12.834  44.398  22.941  1.00 40.55      BBBB
ATOM    379  CG2 THR    27      12.657  46.677  23.679  1.00 46.89      BBBB
ATOM    380  C   THR    27      15.482  46.538  24.615  1.00 19.19      BBBB
ATOM    381  O   THR    27      15.071  46.524  25.773  1.00 24.31      BBBB
ATOM    382  N   PRO    28      16.400  47.426  24.205  1.00 21.42      BBBB
ATOM    383  CD  PRO    28      16.988  47.538  22.862  1.00 18.13      BBBB
ATOM    384  CA  PRO    28      16.993  48.417  25.107  1.00 26.27      BBBB
ATOM    385  CB  PRO    28      18.058  49.098  24.235  1.00 39.07      BBBB
ATOM    386  CG  PRO    28      18.291  48.178  23.137  1.00 20.45      BBBB
ATOM    387  C   PRO    28      16.004  49.457  25.647  1.00 21.69      BBBB
ATOM    388  O   PRO    28      15.914  49.661  26.839  1.00 42.66      BBBB
ATOM    389  N   LYS    29      15.287  50.145  24.768  1.00 48.54      BBBB
ATOM    390  CA  LYS    29      14.325  51.157  25.207  1.00 50.65      BBBB
ATOM    391  CB  LYS    29      14.262  52.323  24.199  1.00 57.58      BBBB
ATOM    392  CG  LYS    29      14.987  53.599  24.671  1.00 77.62      BBBB
ATOM    393  CD  LYS    29      16.497  53.414  24.812  1.00 76.00      BBBB
ATOM    394  CE  LYS    29      17.198  54.732  25.168  1.00 90.93      BBBB
ATOM    395  NZ  LYS    29      18.684  54.590  25.449  1.00 89.34      BBBB
ATOM    396  C   LYS    29      12.966  50.490  25.361  1.00 55.87      BBBB
ATOM    397  O   LYS    29      12.131  50.517  24.443  1.00 76.42      BBBB
ATOM    398  N   ALA    30      12.756  49.868  26.517  1.00 56.68      BBBB
ATOM    399  CA  ALA    30      11.524  49.145  26.821  1.00 73.16      BBBB
ATOM    400  CB  ALA    30      11.854  47.885  27.630  1.00 71.43      BBBB
ATOM    401  C   ALA    30      10.442  49.975  27.542  1.00 90.09      BBBB
ATOM    402  O   ALA    30      10.191  49.741  28.764  1.00 76.30      BBBB
ATOM    403  OT  ALA    30       9.807  50.815  26.854  1.00100.00      BBBB
ATOM    404  S   SO4    48      33.757  35.997  30.293  1.00 29.85      CCCC
ATOM    405  O1  SO4    48      33.152  35.131  29.284  1.00 39.95      CCCC
ATOM    406  O2  SO4    48      33.126  37.310  30.235  1.00 38.76      CCCC
ATOM    407  O3  SO4    48      35.187  36.099  30.023  1.00 39.79      CCCC
ATOM    408  O4  SO4    48      33.578  35.406  31.614  1.00 30.07      CCCC
ATOM    409  O1  HOH     1      33.070  38.263  20.323  1.00 15.36      DDDD
ATOM    410  O1  HOH     2      33.492  37.650  23.010  1.00 15.49      DDDD
ATOM    411  O1  HOH     3      23.049  47.200  26.880  1.00 20.82      DDDD
ATOM    412  O1  HOH     4      29.593  44.883  29.799  1.00 18.72      DDDD
ATOM    413  O1  HOH     5      24.114  37.343  39.609  1.00 19.58      DDDD
ATOM    414  O1  HOH     6      20.702  32.256  20.669  1.00 19.85      DDDD
ATOM    415  O1  HOH     7      29.539  38.634  27.117  1.00 26.47      DDDD
ATOM    416  O1  HOH     8      20.441  42.787  38.283  1.00 25.85      DDDD
ATOM    417  O1  HOH     9      15.275  42.321  25.840  1.00 23.17      DDDD
ATOM    418  O1  HOH    10      22.100  48.837  22.256  1.00 44.03      DDDD
ATOM    419  O1  HOH    11      18.086  42.164  38.288  1.00 23.39      DDDD
ATOM    420  O1  HOH    12      19.799  39.636  38.022  1.00 29.65      DDDD
ATOM    421  O1  HOH    13      24.351  29.493  20.578  1.00 29.99      DDDD
ATOM    422  O1  HOH    14      27.357  49.759  34.240  1.00 43.49      DDDD
ATOM    423  O1  HOH    15      24.733  27.592  23.470  1.00 37.47      DDDD
ATOM    424  O1  HOH    16      14.170  44.599  27.947  1.00 23.92      DDDD
ATOM    425  O1  HOH    17      20.276  25.084  22.101  1.00 40.07      DDDD
ATOM    426  O1  HOH    18      29.757  46.787  25.914  1.00 35.44      DDDD
ATOM    427  O1  HOH    19      16.109  47.572  28.919  1.00 23.37      DDDD
ATOM    428  O1  HOH    20      20.598  27.145  28.577  1.00 56.69      DDDD
ATOM    429  O1  HOH    21      13.720  42.006  34.177  1.00 49.79      DDDD
ATOM    430  O1  HOH    22       9.862  36.301  36.553  1.00 55.29      DDDD
ATOM    431  O1  HOH    23      13.028  46.337  34.921  1.00 54.29      DDDD
ATOM    432  O1  HOH    24      13.493  28.418  29.428  1.00 42.47      DDDD
ATOM    433  O1  HOH    25      24.875  29.008  15.747  1.00 34.46      DDDD
ATOM    434  O1  HOH    26       9.314  38.831  29.518  1.00 78.16      DDDD
ATOM    435  O1  HOH    27      10.180  31.469  39.233  1.00 34.98      DDDD
ATOM    436  O1  HOH    28      25.476  48.072  40.572  1.00 52.12      DDDD
ATOM    437  O1  HOH    29      31.081  34.698  27.235  1.00 37.14      DDDD
ATOM    438  O1  HOH    30      31.298  42.367  30.254  1.00 43.08      DDDD
ATOM    439  O1  HOH    31      31.215  43.465  36.693  1.00 40.19      DDDD
ATOM    440  O1  HOH    32      31.131  36.994  25.336  1.00 24.49      DDDD
ATOM    441  O1  HOH    33      23.499  50.172  27.567  1.00 50.57      DDDD
ATOM    442  O1  HOH    34      25.774  28.226  13.220  1.00 48.52      DDDD
ATOM    443  O1  HOH    35      10.230  30.098  42.141  1.00 48.03      DDDD
ATOM    444  O1  HOH    36      14.015  49.717  22.317  1.00 47.08      DDDD
ATOM    445  O1  HOH    37      10.204  38.073  19.458  1.00 54.87      DDDD
ATOM    446  O1  HOH    38      12.662  29.600  26.750  1.00 38.70      DDDD
ATOM    447  O1  HOH    39      28.803  47.707  40.938  1.00 64.99      DDDD
ATOM    448  O1  HOH    40      11.017  31.521  28.344  1.00 75.07      DDDD
ATOM    449  O1  HOH    41      30.472  40.144  39.499  1.00 72.83      DDDD
ATOM    450  O1  HOH    42      21.967  26.655  25.595  1.00 53.91      DDDD
ATOM    451  O1  HOH    43      11.139  43.068  30.470  1.00 70.98      DDDD
ATOM    452  O1  HOH    44      23.345  25.207  22.836  1.00 55.56      DDDD
ATOM    453  O1  HOH    45      11.197  38.791  37.339  1.00 68.82      DDDD
ATOM    454  O1  HOH    46      11.297  44.391  28.073  1.00 58.20      DDDD
ATOM    455  O1  HOH    47      31.904  47.293  29.440  1.00 76.93      DDDD
ATOM    456  O1  HOH    48      18.689  25.539  24.806  1.00 80.57      DDDD
ATOM    457  O1  HOH    49      10.611  27.921  27.939  1.00 66.80      DDDD
ATOM    458  O1  HOH    50      19.305  52.302  33.994  1.00 52.73      DDDD
ATOM    459  O1  HOH    51      32.076  45.442  33.615  1.00 76.85      DDDD
ATOM    460  O1  HOH    52      26.329  50.919  37.246  1.00 73.37      DDDD
ATOM    461  O1  HOH    53       9.568  34.807  30.105  1.00 48.58      DDDD
ATOM    462  O1  HOH    54      33.029  39.678  37.405  1.00 73.78      DDDD
ATOM    463  O1  HOH    55      10.360  56.380  24.695  1.00 84.54      DDDD
ATOM    464  O1  HOH    56      34.403  40.937  31.693  1.00 58.40      DDDD
ATOM    465  O1  HOH    57      11.314  49.192  31.894  1.00 69.32      DDDD
ATOM    466  O1  HOH    58      23.490  52.512  29.875  1.00 73.35      DDDD
ATOM    467  O1  HOH    59       8.987  35.064  17.761  1.00 61.30      DDDD
ATOM    468  O1  HOH    60      18.537  50.031  38.157  1.00 74.18      DDDD
ATOM    469  O1  HOH    61      10.267  39.396  32.699  1.00 88.68      DDDD
ATOM    470  O1  HOH    62      35.086  38.420  34.741  1.00 63.71      DDDD
ATOM    471  O1  HOH    63       8.011  28.954  25.030  1.00 77.83      DDDD
ATOM    472  O1  HOH    64      28.054  52.698  34.038  1.00 84.15      DDDD
ATOM    473  O1  HOH    65      10.520  53.326  30.703  1.00 89.01      DDDD
ATOM    474  O1  HOH    66      30.670  43.219  41.498  1.00 77.20      DDDD
ATOM    475  O1  HOH    67       9.874  46.284  32.366  1.00 80.09      DDDD
ATOM    476  O1  HOH    68       8.655  41.824  27.951  1.00 73.63      DDDD
ATOM    477  O1  HOH    69       8.149  26.002  26.992  1.00 59.67      DDDD
ATOM    478  O1  HOH    70      10.934  27.594  24.456  1.00 89.75      DDDD
ATOM    479  O1  HOH    71      34.145  34.145  34.145  0.33 17.38      DDDD
END



-- 
 




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