diff --git test/sander_pbsa_decpw/Run.pbsa_decpw test/sander_pbsa_decpw/Run.pbsa_decpw
index 510992d..9b02e37 100755
--- test/sander_pbsa_decpw/Run.pbsa_decpw
+++ test/sander_pbsa_decpw/Run.pbsa_decpw
@@ -21,7 +21,7 @@ cat > mdin <<EOF
   sprob  = 1.4,     space   = 0.5,
   maxitn = 500,    dbfopt  = 1,   npopt   = 0,
   cavity_surften = 0.0072,    cavity_offset   = 0.0,
-  npbverb= 1
+  npbverb= 0
  /
 Residues considered as LIG
 LRES 9 14
diff --git test/sander_pbsa_decpw/mdout.pbsa_decpw.save test/sander_pbsa_decpw/mdout.pbsa_decpw.save
index 967ed08..0758778 100644
--- test/sander_pbsa_decpw/mdout.pbsa_decpw.save
+++ test/sander_pbsa_decpw/mdout.pbsa_decpw.save
@@ -3,7 +3,7 @@
           Amber 11 SANDER                              2010
           -------------------------------------------------------
 
-| Run on 04/12/2010 at 14:44:19
+| Run on 04/14/2010 at 16:12:47
   [-O]verwriting output
 
 File Assignments:
@@ -40,7 +40,7 @@ File Assignments:
   sprob  = 1.4,     space   = 0.5,                                             
   maxitn = 500,    dbfopt  = 1,   npopt   = 0,                                 
   cavity_surften = 0.0072,    cavity_offset   = 0.0,                           
-  npbverb= 1                                                                   
+  npbverb= 0                                                                   
  /                                                                             
 Residues considered as LIG                                                     
 LRES 9 14                                                                      
@@ -113,1259 +113,6 @@ Energy minimization:
      maxcyc  =       0, ncyc    =      10, ntmin   =       2
      dx0     =   0.01000, drms    =   0.00010
 
- ======== Implicit Solvent Initialization ========
-
-     Max Nonbonded Pairs:   770041   301563   770041
-
-  no. of atoms processed in PB initialization:        1241
-  NUM  RESI  NAME  TYPE    CHARGE ATM CRG/H   GRP CRG   PB RADI   NP RADI
-    1  ASN   N     N3    0.180100  0.756400  0.916300  1.541474  1.541474
-    2  ASN   H1    H     0.192100  0.000000  0.000000  0.992303  0.992303
-    3  ASN   H2    H     0.192100  0.000000  0.000000  0.992303  0.992303
-    4  ASN   H3    H     0.192100  0.000000  0.000000  0.992303  0.992303
-    5  ASN   CA    CT    0.036800  0.159900  1.607300  1.485996  1.485996
-    6  ASN   HA    HP    0.123100  0.000000  0.000000  0.992303  0.992303
-    7  ASN   CB    CT   -0.028300  0.074700  0.817900  1.485996  1.485996
-    8  ASN   HB2   HC    0.051500  0.000000  0.000000  1.195072  1.195072
-    9  ASN   HB3   HC    0.051500  0.000000  0.000000  1.195072  1.195072
-   10  ASN   CG    C     0.583300  0.583300  0.039600  1.485996  1.485996
-   11  ASN   OD1   O    -0.574400 -0.574400  0.008900  1.403891  1.403891
-   12  ASN   ND2   N    -0.863400 -0.044000  0.539300  1.541474  1.541474
-   13  ASN   HD21  H     0.409700  0.000000  0.000000  0.992303  0.992303
-   14  ASN   HD22  H     0.409700  0.000000  0.000000  0.992303  0.992303
-   15  ASN   C     C     0.616300  0.616300  0.060200  1.485996  1.485996
-   16  ASN   O     O    -0.572200 -0.572200  0.044100  1.403891  1.403891
-   17  THR   N     N    -0.415700 -0.143800  0.534300  1.541474  1.541474
-   18  THR   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-   19  THR   CA    CT   -0.038900  0.061800  0.885000  1.485996  1.485996
-   20  THR   HA    H1    0.100700  0.000000  0.000000  1.114704  1.114704
-   21  THR   CB    CT    0.365400  0.369700  0.114400  1.485996  1.485996
-   22  THR   HB    H1    0.004300  0.000000  0.000000  1.114704  1.114704
-   23  THR   CG2   CT   -0.243800 -0.051200  0.318500  1.485996  1.485996
-   24  THR   HG21  HC    0.064200  0.000000  0.000000  1.195072  1.195072
-   25  THR   HG22  HC    0.064200  0.000000  0.000000  1.195072  1.195072
-   26  THR   HG23  HC    0.064200  0.000000  0.000000  1.195072  1.195072
-   27  THR   OG1   OH   -0.676100 -0.265900  0.103800  1.454428  1.454428
-   28  THR   HG1   HO    0.410200  0.000000  0.000000  0.992303  0.992303
-   29  THR   C     C     0.597300  0.597300 -0.052600  1.485996  1.485996
-   30  THR   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-   31  ILE   N     N    -0.415700 -0.143800  0.480700  1.541474  1.541474
-   32  ILE   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-   33  ILE   CA    CT   -0.059700  0.027200  0.629700  1.485996  1.485996
-   34  ILE   HA    H1    0.086900  0.000000  0.000000  1.114704  1.114704
-   35  ILE   CB    CT    0.130300  0.149000  0.124600  1.485996  1.485996
-   36  ILE   HB    HC    0.018700  0.000000  0.000000  1.195072  1.195072
-   37  ILE   CG2   CT   -0.320400 -0.055800  0.093200  1.485996  1.485996
-   38  ILE   HG21  HC    0.088200  0.000000  0.000000  1.195072  1.195072
-   39  ILE   HG22  HC    0.088200  0.000000  0.000000  1.195072  1.195072
-   40  ILE   HG23  HC    0.088200  0.000000  0.000000  1.195072  1.195072
-   41  ILE   CG1   CT   -0.043000  0.004200  0.143000  1.485996  1.485996
-   42  ILE   HG12  HC    0.023600  0.000000  0.000000  1.195072  1.195072
-   43  ILE   HG13  HC    0.023600  0.000000  0.000000  1.195072  1.195072
-   44  ILE   CD1   CT   -0.066000 -0.010200 -0.006000  1.485996  1.485996
-   45  ILE   HD11  HC    0.018600  0.000000  0.000000  1.195072  1.195072
-   46  ILE   HD12  HC    0.018600  0.000000  0.000000  1.195072  1.195072
-   47  ILE   HD13  HC    0.018600  0.000000  0.000000  1.195072  1.195072
-   48  ILE   C     C     0.597300  0.597300 -0.016600  1.485996  1.485996
-   49  ILE   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-   50  ARG   N     N    -0.347900 -0.073200  0.416400  1.541474  1.541474
-   51  ARG   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-   52  ARG   CA    CT   -0.263700 -0.107700  0.617900  1.485996  1.485996
-   53  ARG   HA    H1    0.156000  0.000000  0.000000  1.114704  1.114704
-   54  ARG   CB    CT   -0.000700  0.064700  0.053000  1.485996  1.485996
-   55  ARG   HB2   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-   56  ARG   HB3   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-   57  ARG   CG    CT    0.039000  0.096000  0.346700  1.485996  1.485996
-   58  ARG   HG2   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-   59  ARG   HG3   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-   60  ARG   CD    CT    0.048600  0.186000  0.098100  1.485996  1.485996
-   61  ARG   HD2   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-   62  ARG   HD3   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-   63  ARG   NE    N2   -0.529500 -0.183900  0.809700  1.541474  1.541474
-   64  ARG   HE    H     0.345600  0.000000  0.000000  0.992303  0.992303
-   65  ARG   CZ    CA    0.807600  0.807600  0.689500  1.485996  1.485996
-   66  ARG   NH1   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-   67  ARG   HH11  H     0.447800  0.000000  0.000000  0.992303  0.992303
-   68  ARG   HH12  H     0.447800  0.000000  0.000000  0.992303  0.992303
-   69  ARG   NH2   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-   70  ARG   HH21  H     0.447800  0.000000  0.000000  0.992303  0.992303
-   71  ARG   HH22  H     0.447800  0.000000  0.000000  0.992303  0.992303
-   72  ARG   C     C     0.734100  0.734100 -0.106800  1.485996  1.485996
-   73  ARG   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-   74  VAL   N     N    -0.415700 -0.143800  0.599700  1.541474  1.541474
-   75  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-   76  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
-   77  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
-   78  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
-   79  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
-   80  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-   81  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-   82  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-   83  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-   84  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-   85  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-   86  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-   87  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-   88  VAL   C     C     0.597300  0.597300 -0.105000  1.485996  1.485996
-   89  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-   90  PHE   N     N    -0.415700 -0.143800  0.548900  1.541474  1.541474
-   91  PHE   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-   92  PHE   CA    CT   -0.002400  0.095400  0.573600  1.485996  1.485996
-   93  PHE   HA    H1    0.097800  0.000000  0.000000  1.114704  1.114704
-   94  PHE   CB    CT   -0.034300  0.024700  0.131900  1.485996  1.485996
-   95  PHE   HB2   HC    0.029500  0.000000  0.000000  1.195072  1.195072
-   96  PHE   HB3   HC    0.029500  0.000000  0.000000  1.195072  1.195072
-   97  PHE   CG    CA    0.011800  0.011800  0.051300  1.485996  1.485996
-   98  PHE   CD1   CA   -0.125600  0.007400 -0.008200  1.485996  1.485996
-   99  PHE   HD1   HA    0.133000  0.000000  0.000000  1.172569  1.172569
-  100  PHE   CE1   CA   -0.170400 -0.027400  0.002500  1.485996  1.485996
-  101  PHE   HE1   HA    0.143000  0.000000  0.000000  1.172569  1.172569
-  102  PHE   CZ    CA   -0.107200  0.022500 -0.032300  1.485996  1.485996
-  103  PHE   HZ    HA    0.129700  0.000000  0.000000  1.172569  1.172569
-  104  PHE   CE2   CA   -0.170400 -0.027400  0.002500  1.485996  1.485996
-  105  PHE   HE2   HA    0.143000  0.000000  0.000000  1.172569  1.172569
-  106  PHE   CD2   CA   -0.125600  0.007400 -0.008200  1.485996  1.485996
-  107  PHE   HD2   HA    0.133000  0.000000  0.000000  1.172569  1.172569
-  108  PHE   C     C     0.597300  0.597300 -0.019000  1.485996  1.485996
-  109  PHE   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  110  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
-  111  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  112  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  113  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  114  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  115  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  116  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  117  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  118  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  119  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  120  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  121  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  122  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  123  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  124  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  125  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  126  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  127  LEU   C     C     0.597300  0.597300 -0.185000  1.485996  1.485996
-  128  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  129  PRO   N     N    -0.254800 -0.254800  0.477400  1.541474  1.541474
-  130  PRO   CD    CT    0.019200  0.097400 -0.095900  1.485996  1.485996
-  131  PRO   HD2   H1    0.039100  0.000000  0.000000  1.114704  1.114704
-  132  PRO   HD3   H1    0.039100  0.000000  0.000000  1.114704  1.114704
-  133  PRO   CG    CT    0.018900  0.061500  0.202500  1.485996  1.485996
-  134  PRO   HG2   HC    0.021300  0.000000  0.000000  1.195072  1.195072
-  135  PRO   HG3   HC    0.021300  0.000000  0.000000  1.195072  1.195072
-  136  PRO   CB    CT   -0.007000  0.043600  0.142600  1.485996  1.485996
-  137  PRO   HB2   HC    0.025300  0.000000  0.000000  1.195072  1.195072
-  138  PRO   HB3   HC    0.025300  0.000000  0.000000  1.195072  1.195072
-  139  PRO   CA    CT   -0.026600  0.037500  0.415900  1.485996  1.485996
-  140  PRO   HA    H1    0.064100  0.000000  0.000000  1.114704  1.114704
-  141  PRO   C     C     0.589600  0.589600 -0.091500  1.485996  1.485996
-  142  PRO   O     O    -0.574800 -0.574800  0.014800  1.403891  1.403891
-  143  ASN   N     N    -0.415700 -0.143800  0.564900  1.541474  1.541474
-  144  ASN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  145  ASN   CA    CT    0.014300  0.119100  0.527900  1.485996  1.485996
-  146  ASN   HA    H1    0.104800  0.000000  0.000000  1.114704  1.114704
-  147  ASN   CB    CT   -0.204100 -0.044700  0.787400  1.485996  1.485996
-  148  ASN   HB2   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  149  ASN   HB3   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  150  ASN   CG    C     0.713000  0.713000 -0.004700  1.485996  1.485996
-  151  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.403891  1.403891
-  152  ASN   ND2   N    -0.919100 -0.079900  0.633100  1.541474  1.541474
-  153  ASN   HD21  H     0.419600  0.000000  0.000000  0.992303  0.992303
-  154  ASN   HD22  H     0.419600  0.000000  0.000000  0.992303  0.992303
-  155  ASN   C     C     0.597300  0.597300  0.075300  1.485996  1.485996
-  156  ASN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  157  LYS   N     N    -0.347900 -0.073200  0.426700  1.541474  1.541474
-  158  LYS   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  159  LYS   CA    CT   -0.240000 -0.097400  0.626500  1.485996  1.485996
-  160  LYS   HA    H1    0.142600  0.000000  0.000000  1.114704  1.114704
-  161  LYS   CB    CT   -0.009400  0.063000  0.004900  1.485996  1.485996
-  162  LYS   HB2   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  163  LYS   HB3   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  164  LYS   CG    CT    0.018700  0.039300  0.178600  1.485996  1.485996
-  165  LYS   HG2   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  166  LYS   HG3   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  167  LYS   CD    CT   -0.047900  0.076300  0.328300  1.485996  1.485996
-  168  LYS   HD2   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  169  LYS   HD3   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  170  LYS   CE    CT   -0.014300  0.212700  0.923600  1.485996  1.485996
-  171  LYS   HE2   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  172  LYS   HE3   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  173  LYS   NZ    N3   -0.385400  0.634600  0.847300  1.541474  1.541474
-  174  LYS   HZ1   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  175  LYS   HZ2   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  176  LYS   HZ3   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  177  LYS   C     C     0.734100  0.734100 -0.096500  1.485996  1.485996
-  178  LYS   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  179  GLN   N     N    -0.415700 -0.143800  0.672200  1.541474  1.541474
-  180  GLN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  181  GLN   CA    CT   -0.003100  0.081900  0.566000  1.485996  1.485996
-  182  GLN   HA    H1    0.085000  0.000000  0.000000  1.114704  1.114704
-  183  GLN   CB    CT   -0.003600  0.030600  0.118400  1.485996  1.485996
-  184  GLN   HB2   HC    0.017100  0.000000  0.000000  1.195072  1.195072
-  185  GLN   HB3   HC    0.017100  0.000000  0.000000  1.195072  1.195072
-  186  GLN   CG    CT   -0.064500  0.005900  0.731600  1.485996  1.485996
-  187  GLN   HG2   HC    0.035200  0.000000  0.000000  1.195072  1.195072
-  188  GLN   HG3   HC    0.035200  0.000000  0.000000  1.195072  1.195072
-  189  GLN   CD    C     0.695100  0.695100  0.001900  1.485996  1.485996
-  190  GLN   OE1   O    -0.608600 -0.608600  0.086500  1.403891  1.403891
-  191  GLN   NE2   N    -0.940700 -0.090500  0.604600  1.541474  1.541474
-  192  GLN   HE21  H     0.425100  0.000000  0.000000  0.992303  0.992303
-  193  GLN   HE22  H     0.425100  0.000000  0.000000  0.992303  0.992303
-  194  GLN   C     C     0.597300  0.597300  0.038100  1.485996  1.485996
-  195  GLN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  196  ARG   N     N    -0.347900 -0.073200  0.416400  1.541474  1.541474
-  197  ARG   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  198  ARG   CA    CT   -0.263700 -0.107700  0.617900  1.485996  1.485996
-  199  ARG   HA    H1    0.156000  0.000000  0.000000  1.114704  1.114704
-  200  ARG   CB    CT   -0.000700  0.064700  0.053000  1.485996  1.485996
-  201  ARG   HB2   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  202  ARG   HB3   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  203  ARG   CG    CT    0.039000  0.096000  0.346700  1.485996  1.485996
-  204  ARG   HG2   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  205  ARG   HG3   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  206  ARG   CD    CT    0.048600  0.186000  0.098100  1.485996  1.485996
-  207  ARG   HD2   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  208  ARG   HD3   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  209  ARG   NE    N2   -0.529500 -0.183900  0.809700  1.541474  1.541474
-  210  ARG   HE    H     0.345600  0.000000  0.000000  0.992303  0.992303
-  211  ARG   CZ    CA    0.807600  0.807600  0.689500  1.485996  1.485996
-  212  ARG   NH1   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  213  ARG   HH11  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  214  ARG   HH12  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  215  ARG   NH2   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  216  ARG   HH21  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  217  ARG   HH22  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  218  ARG   C     C     0.734100  0.734100 -0.106800  1.485996  1.485996
-  219  ARG   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  220  THR   N     N    -0.415700 -0.143800  0.652100  1.541474  1.541474
-  221  THR   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  222  THR   CA    CT   -0.038900  0.061800  0.885000  1.485996  1.485996
-  223  THR   HA    H1    0.100700  0.000000  0.000000  1.114704  1.114704
-  224  THR   CB    CT    0.365400  0.369700  0.114400  1.485996  1.485996
-  225  THR   HB    H1    0.004300  0.000000  0.000000  1.114704  1.114704
-  226  THR   CG2   CT   -0.243800 -0.051200  0.318500  1.485996  1.485996
-  227  THR   HG21  HC    0.064200  0.000000  0.000000  1.195072  1.195072
-  228  THR   HG22  HC    0.064200  0.000000  0.000000  1.195072  1.195072
-  229  THR   HG23  HC    0.064200  0.000000  0.000000  1.195072  1.195072
-  230  THR   OG1   OH   -0.676100 -0.265900  0.103800  1.454428  1.454428
-  231  THR   HG1   HO    0.410200  0.000000  0.000000  0.992303  0.992303
-  232  THR   C     C     0.597300  0.597300 -0.052600  1.485996  1.485996
-  233  THR   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  234  VAL   N     N    -0.415700 -0.143800  0.462900  1.541474  1.541474
-  235  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  236  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
-  237  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
-  238  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
-  239  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
-  240  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  241  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  242  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  243  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  244  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  245  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  246  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  247  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  248  VAL   C     C     0.597300  0.597300 -0.105000  1.485996  1.485996
-  249  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  250  VAL   N     N    -0.415700 -0.143800  0.462900  1.541474  1.541474
-  251  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  252  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
-  253  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
-  254  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
-  255  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
-  256  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  257  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  258  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  259  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  260  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  261  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  262  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  263  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  264  VAL   C     C     0.597300  0.597300 -0.105000  1.485996  1.485996
-  265  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  266  ASN   N     N    -0.415700 -0.143800  0.572600  1.541474  1.541474
-  267  ASN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  268  ASN   CA    CT    0.014300  0.119100  0.527900  1.485996  1.485996
-  269  ASN   HA    H1    0.104800  0.000000  0.000000  1.114704  1.114704
-  270  ASN   CB    CT   -0.204100 -0.044700  0.787400  1.485996  1.485996
-  271  ASN   HB2   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  272  ASN   HB3   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  273  ASN   CG    C     0.713000  0.713000 -0.004700  1.485996  1.485996
-  274  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.403891  1.403891
-  275  ASN   ND2   N    -0.919100 -0.079900  0.633100  1.541474  1.541474
-  276  ASN   HD21  H     0.419600  0.000000  0.000000  0.992303  0.992303
-  277  ASN   HD22  H     0.419600  0.000000  0.000000  0.992303  0.992303
-  278  ASN   C     C     0.597300  0.597300  0.004700  1.485996  1.485996
-  279  ASN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  280  VAL   N     N    -0.415700 -0.143800  0.462900  1.541474  1.541474
-  281  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  282  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
-  283  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
-  284  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
-  285  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
-  286  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  287  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  288  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  289  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  290  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  291  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  292  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  293  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  294  VAL   C     C     0.597300  0.597300 -0.034400  1.485996  1.485996
-  295  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  296  ARG   N     N    -0.347900 -0.073200  0.416400  1.541474  1.541474
-  297  ARG   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  298  ARG   CA    CT   -0.263700 -0.107700  0.617900  1.485996  1.485996
-  299  ARG   HA    H1    0.156000  0.000000  0.000000  1.114704  1.114704
-  300  ARG   CB    CT   -0.000700  0.064700  0.053000  1.485996  1.485996
-  301  ARG   HB2   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  302  ARG   HB3   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  303  ARG   CG    CT    0.039000  0.096000  0.346700  1.485996  1.485996
-  304  ARG   HG2   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  305  ARG   HG3   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  306  ARG   CD    CT    0.048600  0.186000  0.098100  1.485996  1.485996
-  307  ARG   HD2   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  308  ARG   HD3   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  309  ARG   NE    N2   -0.529500 -0.183900  0.809700  1.541474  1.541474
-  310  ARG   HE    H     0.345600  0.000000  0.000000  0.992303  0.992303
-  311  ARG   CZ    CA    0.807600  0.807600  0.689500  1.485996  1.485996
-  312  ARG   NH1   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  313  ARG   HH11  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  314  ARG   HH12  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  315  ARG   NH2   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  316  ARG   HH21  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  317  ARG   HH22  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  318  ARG   C     C     0.734100  0.734100 -0.106800  1.485996  1.485996
-  319  ARG   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  320  ASN   N     N    -0.415700 -0.143800  0.709400  1.541474  1.541474
-  321  ASN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  322  ASN   CA    CT    0.014300  0.119100  0.527900  1.485996  1.485996
-  323  ASN   HA    H1    0.104800  0.000000  0.000000  1.114704  1.114704
-  324  ASN   CB    CT   -0.204100 -0.044700  0.787400  1.485996  1.485996
-  325  ASN   HB2   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  326  ASN   HB3   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  327  ASN   CG    C     0.713000  0.713000 -0.004700  1.485996  1.485996
-  328  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.403891  1.403891
-  329  ASN   ND2   N    -0.919100 -0.079900  0.633100  1.541474  1.541474
-  330  ASN   HD21  H     0.419600  0.000000  0.000000  0.992303  0.992303
-  331  ASN   HD22  H     0.419600  0.000000  0.000000  0.992303  0.992303
-  332  ASN   C     C     0.597300  0.597300  0.004700  1.485996  1.485996
-  333  ASN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  334  GLY   N     N    -0.415700 -0.143800  0.567900  1.541474  1.541474
-  335  GLY   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  336  GLY   CA    CT   -0.025200  0.114400  0.567900  1.485996  1.485996
-  337  GLY   HA2   H1    0.069800  0.000000  0.000000  1.114704  1.114704
-  338  GLY   HA3   H1    0.069800  0.000000  0.000000  1.114704  1.114704
-  339  GLY   C     C     0.597300  0.597300 -0.000000  1.485996  1.485996
-  340  GLY   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  341  MET   N     N    -0.415700 -0.143800  0.517800  1.541474  1.541474
-  342  MET   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  343  MET   CA    CT   -0.023700  0.064300  0.600200  1.485996  1.485996
-  344  MET   HA    H1    0.088000  0.000000  0.000000  1.114704  1.114704
-  345  MET   CB    CT    0.034200  0.082400  0.236500  1.485996  1.485996
-  346  MET   HB2   HC    0.024100  0.000000  0.000000  1.195072  1.195072
-  347  MET   HB3   HC    0.024100  0.000000  0.000000  1.195072  1.195072
-  348  MET   CG    CT    0.001800  0.089800 -0.101500  1.485996  1.485996
-  349  MET   HG2   H1    0.044000  0.000000  0.000000  1.114704  1.114704
-  350  MET   HG3   H1    0.044000  0.000000  0.000000  1.114704  1.114704
-  351  MET   SD    S    -0.273700 -0.273700 -0.032300  1.657072  1.657072
-  352  MET   CE    CT   -0.053600  0.151600 -0.122100  1.485996  1.485996
-  353  MET   HE1   H1    0.068400  0.000000  0.000000  1.114704  1.114704
-  354  MET   HE2   H1    0.068400  0.000000  0.000000  1.114704  1.114704
-  355  MET   HE3   H1    0.068400  0.000000  0.000000  1.114704  1.114704
-  356  MET   C     C     0.597300  0.597300 -0.050100  1.485996  1.485996
-  357  MET   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  358  SER   N     N    -0.415700 -0.143800  0.512900  1.541474  1.541474
-  359  SER   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  360  SER   CA    CT   -0.024900  0.059400  0.795000  1.485996  1.485996
-  361  SER   HA    H1    0.084300  0.000000  0.000000  1.114704  1.114704
-  362  SER   CB    CT    0.211700  0.282100  0.114400  1.485996  1.485996
-  363  SER   HB2   H1    0.035200  0.000000  0.000000  1.114704  1.114704
-  364  SER   HB3   H1    0.035200  0.000000  0.000000  1.114704  1.114704
-  365  SER   OG    OH   -0.654600 -0.227100  0.055000  1.454428  1.454428
-  366  SER   HG    HO    0.427500  0.000000  0.000000  0.992303  0.992303
-  367  SER   C     C     0.597300  0.597300 -0.055000  1.485996  1.485996
-  368  SER   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  369  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
-  370  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  371  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  372  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  373  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  374  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  375  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  376  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  377  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  378  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  379  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  380  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  381  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  382  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  383  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  384  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  385  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  386  LEU   C     C     0.597300  0.597300 -0.003400  1.485996  1.485996
-  387  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  388  HIP   N     N    -0.347900 -0.073200  0.509900  1.541474  1.541474
-  389  HIP   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  390  HIP   CA    CT   -0.135400 -0.014200  0.767300  1.485996  1.485996
-  391  HIP   HA    H1    0.121200  0.000000  0.000000  1.114704  1.114704
-  392  HIP   CB    CT   -0.041400  0.120600  0.105200  1.485996  1.485996
-  393  HIP   HB2   HC    0.081000  0.000000  0.000000  1.195072  1.195072
-  394  HIP   HB3   HC    0.081000  0.000000  0.000000  1.195072  1.195072
-  395  HIP   CG    CC   -0.001200 -0.001200  0.472300  1.485996  1.485996
-  396  HIP   ND1   NA   -0.151300  0.235300  0.485200  1.541474  1.541474
-  397  HIP   HD1   H     0.386600  0.000000  0.000000  0.992303  0.992303
-  398  HIP   CE1   CR   -0.017000  0.251100  0.705700  1.485996  1.485996
-  399  HIP   HE1   H5    0.268100  0.000000  0.000000  1.092201  1.092201
-  400  HIP   NE2   NA   -0.171800  0.219300  0.588000  1.541474  1.541474
-  401  HIP   HE2   H     0.391100  0.000000  0.000000  0.992303  0.992303
-  402  HIP   CD2   CW   -0.114100  0.117600  0.335700  1.485996  1.485996
-  403  HIP   HD2   H4    0.231700  0.000000  0.000000  1.132385  1.132385
-  404  HIP   C     C     0.734100  0.734100 -0.092200  1.485996  1.485996
-  405  HIP   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  406  ASP   N     N    -0.516300 -0.222700  0.637500  1.541474  1.541474
-  407  ASP   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
-  408  ASP   CA    CT    0.038100  0.126100  0.385300  1.485996  1.485996
-  409  ASP   HA    H1    0.088000  0.000000  0.000000  1.114704  1.114704
-  410  ASP   CB    CT   -0.030300 -0.054700  0.870800  1.485996  1.485996
-  411  ASP   HB2   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
-  412  ASP   HB3   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
-  413  ASP   CG    C     0.799400  0.799400 -0.858100  1.485996  1.485996
-  414  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
-  415  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
-  416  ASP   C     C     0.536600  0.536600 -0.063000  1.485996  1.485996
-  417  ASP   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
-  418  CYS   N     N    -0.415700 -0.143800  0.526500  1.541474  1.541474
-  419  CYS   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  420  CYS   CA    CT    0.021300  0.133700  0.686500  1.485996  1.485996
-  421  CYS   HA    H1    0.112400  0.000000  0.000000  1.114704  1.114704
-  422  CYS   CB    CT   -0.123100  0.099300  0.114400  1.485996  1.485996
-  423  CYS   HB2   H1    0.111200  0.000000  0.000000  1.114704  1.114704
-  424  CYS   HB3   H1    0.111200  0.000000  0.000000  1.114704  1.114704
-  425  CYS   SG    SH   -0.311900 -0.118600 -0.019300  1.657072  1.657072
-  426  CYS   HG    HS    0.193300  0.000000  0.000000  0.992303  0.992303
-  427  CYS   C     C     0.597300  0.597300  0.019300  1.485996  1.485996
-  428  CYS   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  429  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
-  430  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  431  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  432  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  433  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  434  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  435  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  436  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  437  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  438  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  439  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  440  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  441  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  442  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  443  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  444  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  445  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  446  LEU   C     C     0.597300  0.597300 -0.074000  1.485996  1.485996
-  447  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  448  MET   N     N    -0.415700 -0.143800  0.517800  1.541474  1.541474
-  449  MET   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  450  MET   CA    CT   -0.023700  0.064300  0.600200  1.485996  1.485996
-  451  MET   HA    H1    0.088000  0.000000  0.000000  1.114704  1.114704
-  452  MET   CB    CT    0.034200  0.082400  0.236500  1.485996  1.485996
-  453  MET   HB2   HC    0.024100  0.000000  0.000000  1.195072  1.195072
-  454  MET   HB3   HC    0.024100  0.000000  0.000000  1.195072  1.195072
-  455  MET   CG    CT    0.001800  0.089800 -0.101500  1.485996  1.485996
-  456  MET   HG2   H1    0.044000  0.000000  0.000000  1.114704  1.114704
-  457  MET   HG3   H1    0.044000  0.000000  0.000000  1.114704  1.114704
-  458  MET   SD    S    -0.273700 -0.273700 -0.032300  1.657072  1.657072
-  459  MET   CE    CT   -0.053600  0.151600 -0.122100  1.485996  1.485996
-  460  MET   HE1   H1    0.068400  0.000000  0.000000  1.114704  1.114704
-  461  MET   HE2   H1    0.068400  0.000000  0.000000  1.114704  1.114704
-  462  MET   HE3   H1    0.068400  0.000000  0.000000  1.114704  1.114704
-  463  MET   C     C     0.597300  0.597300  0.020500  1.485996  1.485996
-  464  MET   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  465  LYS   N     N    -0.347900 -0.073200  0.426700  1.541474  1.541474
-  466  LYS   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  467  LYS   CA    CT   -0.240000 -0.097400  0.626500  1.485996  1.485996
-  468  LYS   HA    H1    0.142600  0.000000  0.000000  1.114704  1.114704
-  469  LYS   CB    CT   -0.009400  0.063000  0.004900  1.485996  1.485996
-  470  LYS   HB2   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  471  LYS   HB3   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  472  LYS   CG    CT    0.018700  0.039300  0.178600  1.485996  1.485996
-  473  LYS   HG2   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  474  LYS   HG3   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  475  LYS   CD    CT   -0.047900  0.076300  0.328300  1.485996  1.485996
-  476  LYS   HD2   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  477  LYS   HD3   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  478  LYS   CE    CT   -0.014300  0.212700  0.923600  1.485996  1.485996
-  479  LYS   HE2   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  480  LYS   HE3   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  481  LYS   NZ    N3   -0.385400  0.634600  0.847300  1.541474  1.541474
-  482  LYS   HZ1   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  483  LYS   HZ2   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  484  LYS   HZ3   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  485  LYS   C     C     0.734100  0.734100 -0.096500  1.485996  1.485996
-  486  LYS   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  487  ALA   N     N    -0.415700 -0.143800  0.706300  1.541474  1.541474
-  488  ALA   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  489  ALA   CA    CT    0.033700  0.116000  0.567900  1.485996  1.485996
-  490  ALA   HA    H1    0.082300  0.000000  0.000000  1.114704  1.114704
-  491  ALA   CB    CT   -0.182500 -0.001600  0.114400  1.485996  1.485996
-  492  ALA   HB1   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  493  ALA   HB2   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  494  ALA   HB3   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  495  ALA   C     C     0.597300  0.597300  0.001600  1.485996  1.485996
-  496  ALA   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  497  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
-  498  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  499  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  500  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  501  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  502  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  503  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  504  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  505  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  506  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  507  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  508  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  509  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  510  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  511  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  512  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  513  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  514  LEU   C     C     0.597300  0.597300 -0.003400  1.485996  1.485996
-  515  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  516  LYS   N     N    -0.347900 -0.073200  0.426700  1.541474  1.541474
-  517  LYS   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  518  LYS   CA    CT   -0.240000 -0.097400  0.626500  1.485996  1.485996
-  519  LYS   HA    H1    0.142600  0.000000  0.000000  1.114704  1.114704
-  520  LYS   CB    CT   -0.009400  0.063000  0.004900  1.485996  1.485996
-  521  LYS   HB2   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  522  LYS   HB3   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  523  LYS   CG    CT    0.018700  0.039300  0.178600  1.485996  1.485996
-  524  LYS   HG2   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  525  LYS   HG3   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  526  LYS   CD    CT   -0.047900  0.076300  0.328300  1.485996  1.485996
-  527  LYS   HD2   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  528  LYS   HD3   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  529  LYS   CE    CT   -0.014300  0.212700  0.923600  1.485996  1.485996
-  530  LYS   HE2   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  531  LYS   HE3   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  532  LYS   NZ    N3   -0.385400  0.634600  0.847300  1.541474  1.541474
-  533  LYS   HZ1   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  534  LYS   HZ2   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  535  LYS   HZ3   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  536  LYS   C     C     0.734100  0.734100 -0.096500  1.485996  1.485996
-  537  LYS   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  538  VAL   N     N    -0.415700 -0.143800  0.599700  1.541474  1.541474
-  539  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  540  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
-  541  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
-  542  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
-  543  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
-  544  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  545  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  546  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  547  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  548  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  549  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  550  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  551  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  552  VAL   C     C     0.597300  0.597300 -0.034400  1.485996  1.485996
-  553  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  554  ARG   N     N    -0.347900 -0.073200  0.416400  1.541474  1.541474
-  555  ARG   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  556  ARG   CA    CT   -0.263700 -0.107700  0.617900  1.485996  1.485996
-  557  ARG   HA    H1    0.156000  0.000000  0.000000  1.114704  1.114704
-  558  ARG   CB    CT   -0.000700  0.064700  0.053000  1.485996  1.485996
-  559  ARG   HB2   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  560  ARG   HB3   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  561  ARG   CG    CT    0.039000  0.096000  0.346700  1.485996  1.485996
-  562  ARG   HG2   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  563  ARG   HG3   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  564  ARG   CD    CT    0.048600  0.186000  0.098100  1.485996  1.485996
-  565  ARG   HD2   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  566  ARG   HD3   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  567  ARG   NE    N2   -0.529500 -0.183900  0.809700  1.541474  1.541474
-  568  ARG   HE    H     0.345600  0.000000  0.000000  0.992303  0.992303
-  569  ARG   CZ    CA    0.807600  0.807600  0.689500  1.485996  1.485996
-  570  ARG   NH1   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  571  ARG   HH11  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  572  ARG   HH12  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  573  ARG   NH2   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  574  ARG   HH21  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  575  ARG   HH22  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  576  ARG   C     C     0.734100  0.734100 -0.106800  1.485996  1.485996
-  577  ARG   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  578  GLY   N     N    -0.415700 -0.143800  0.704700  1.541474  1.541474
-  579  GLY   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  580  GLY   CA    CT   -0.025200  0.114400  0.567900  1.485996  1.485996
-  581  GLY   HA2   H1    0.069800  0.000000  0.000000  1.114704  1.114704
-  582  GLY   HA3   H1    0.069800  0.000000  0.000000  1.114704  1.114704
-  583  GLY   C     C     0.597300  0.597300 -0.000000  1.485996  1.485996
-  584  GLY   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  585  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
-  586  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  587  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  588  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  589  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  590  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  591  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  592  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  593  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  594  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  595  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  596  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  597  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  598  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  599  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  600  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  601  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  602  LEU   C     C     0.597300  0.597300 -0.074000  1.485996  1.485996
-  603  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  604  GLN   N     N    -0.415700 -0.143800  0.535400  1.541474  1.541474
-  605  GLN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  606  GLN   CA    CT   -0.003100  0.081900  0.566000  1.485996  1.485996
-  607  GLN   HA    H1    0.085000  0.000000  0.000000  1.114704  1.114704
-  608  GLN   CB    CT   -0.003600  0.030600  0.118400  1.485996  1.485996
-  609  GLN   HB2   HC    0.017100  0.000000  0.000000  1.195072  1.195072
-  610  GLN   HB3   HC    0.017100  0.000000  0.000000  1.195072  1.195072
-  611  GLN   CG    CT   -0.064500  0.005900  0.731600  1.485996  1.485996
-  612  GLN   HG2   HC    0.035200  0.000000  0.000000  1.195072  1.195072
-  613  GLN   HG3   HC    0.035200  0.000000  0.000000  1.195072  1.195072
-  614  GLN   CD    C     0.695100  0.695100  0.001900  1.485996  1.485996
-  615  GLN   OE1   O    -0.608600 -0.608600  0.086500  1.403891  1.403891
-  616  GLN   NE2   N    -0.940700 -0.090500  0.604600  1.541474  1.541474
-  617  GLN   HE21  H     0.425100  0.000000  0.000000  0.992303  0.992303
-  618  GLN   HE22  H     0.425100  0.000000  0.000000  0.992303  0.992303
-  619  GLN   C     C     0.597300  0.597300 -0.143500  1.485996  1.485996
-  620  GLN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  621  PRO   N     N    -0.254800 -0.254800  0.477400  1.541474  1.541474
-  622  PRO   CD    CT    0.019200  0.097400 -0.095900  1.485996  1.485996
-  623  PRO   HD2   H1    0.039100  0.000000  0.000000  1.114704  1.114704
-  624  PRO   HD3   H1    0.039100  0.000000  0.000000  1.114704  1.114704
-  625  PRO   CG    CT    0.018900  0.061500  0.202500  1.485996  1.485996
-  626  PRO   HG2   HC    0.021300  0.000000  0.000000  1.195072  1.195072
-  627  PRO   HG3   HC    0.021300  0.000000  0.000000  1.195072  1.195072
-  628  PRO   CB    CT   -0.007000  0.043600  0.142600  1.485996  1.485996
-  629  PRO   HB2   HC    0.025300  0.000000  0.000000  1.195072  1.195072
-  630  PRO   HB3   HC    0.025300  0.000000  0.000000  1.195072  1.195072
-  631  PRO   CA    CT   -0.026600  0.037500  0.415900  1.485996  1.485996
-  632  PRO   HA    H1    0.064100  0.000000  0.000000  1.114704  1.114704
-  633  PRO   C     C     0.589600  0.589600 -0.170400  1.485996  1.485996
-  634  PRO   O     O    -0.574800 -0.574800  0.014800  1.403891  1.403891
-  635  GLU   N     N    -0.516300 -0.222700  0.517100  1.541474  1.541474
-  636  GLU   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
-  637  GLU   CA    CT    0.039700  0.150200  0.485500  1.485996  1.485996
-  638  GLU   HA    H1    0.110500  0.000000  0.000000  1.114704  1.114704
-  639  GLU   CB    CT    0.056000  0.021400  0.100200  1.485996  1.485996
-  640  GLU   HB2   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
-  641  GLU   HB3   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
-  642  GLU   CG    CT    0.013600 -0.071400  0.755400  1.485996  1.485996
-  643  GLU   HG2   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
-  644  GLU   HG3   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
-  645  GLU   CD    C     0.805400  0.805400 -0.903600  1.485996  1.485996
-  646  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
-  647  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
-  648  GLU   C     C     0.536600  0.536600 -0.038900  1.485996  1.485996
-  649  GLU   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
-  650  CYS   N     N    -0.415700 -0.143800  0.526500  1.541474  1.541474
-  651  CYS   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  652  CYS   CA    CT    0.021300  0.133700  0.686500  1.485996  1.485996
-  653  CYS   HA    H1    0.112400  0.000000  0.000000  1.114704  1.114704
-  654  CYS   CB    CT   -0.123100  0.099300  0.114400  1.485996  1.485996
-  655  CYS   HB2   H1    0.111200  0.000000  0.000000  1.114704  1.114704
-  656  CYS   HB3   H1    0.111200  0.000000  0.000000  1.114704  1.114704
-  657  CYS   SG    SH   -0.311900 -0.118600 -0.019300  1.657072  1.657072
-  658  CYS   HG    HS    0.193300  0.000000  0.000000  0.992303  0.992303
-  659  CYS   C     C     0.597300  0.597300  0.019300  1.485996  1.485996
-  660  CYS   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  661  CYS   N     N    -0.415700 -0.143800  0.587200  1.541474  1.541474
-  662  CYS   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  663  CYS   CA    CT    0.021300  0.133700  0.686500  1.485996  1.485996
-  664  CYS   HA    H1    0.112400  0.000000  0.000000  1.114704  1.114704
-  665  CYS   CB    CT   -0.123100  0.099300  0.114400  1.485996  1.485996
-  666  CYS   HB2   H1    0.111200  0.000000  0.000000  1.114704  1.114704
-  667  CYS   HB3   H1    0.111200  0.000000  0.000000  1.114704  1.114704
-  668  CYS   SG    SH   -0.311900 -0.118600 -0.019300  1.657072  1.657072
-  669  CYS   HG    HS    0.193300  0.000000  0.000000  0.992303  0.992303
-  670  CYS   C     C     0.597300  0.597300  0.019300  1.485996  1.485996
-  671  CYS   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  672  ALA   N     N    -0.415700 -0.143800  0.569500  1.541474  1.541474
-  673  ALA   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  674  ALA   CA    CT    0.033700  0.116000  0.567900  1.485996  1.485996
-  675  ALA   HA    H1    0.082300  0.000000  0.000000  1.114704  1.114704
-  676  ALA   CB    CT   -0.182500 -0.001600  0.114400  1.485996  1.485996
-  677  ALA   HB1   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  678  ALA   HB2   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  679  ALA   HB3   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  680  ALA   C     C     0.597300  0.597300  0.001600  1.485996  1.485996
-  681  ALA   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  682  VAL   N     N    -0.415700 -0.143800  0.462900  1.541474  1.541474
-  683  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  684  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
-  685  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
-  686  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
-  687  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
-  688  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  689  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  690  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  691  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  692  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
-  693  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  694  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  695  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
-  696  VAL   C     C     0.597300  0.597300 -0.105000  1.485996  1.485996
-  697  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  698  PHE   N     N    -0.415700 -0.143800  0.548900  1.541474  1.541474
-  699  PHE   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  700  PHE   CA    CT   -0.002400  0.095400  0.573600  1.485996  1.485996
-  701  PHE   HA    H1    0.097800  0.000000  0.000000  1.114704  1.114704
-  702  PHE   CB    CT   -0.034300  0.024700  0.131900  1.485996  1.485996
-  703  PHE   HB2   HC    0.029500  0.000000  0.000000  1.195072  1.195072
-  704  PHE   HB3   HC    0.029500  0.000000  0.000000  1.195072  1.195072
-  705  PHE   CG    CA    0.011800  0.011800  0.051300  1.485996  1.485996
-  706  PHE   CD1   CA   -0.125600  0.007400 -0.008200  1.485996  1.485996
-  707  PHE   HD1   HA    0.133000  0.000000  0.000000  1.172569  1.172569
-  708  PHE   CE1   CA   -0.170400 -0.027400  0.002500  1.485996  1.485996
-  709  PHE   HE1   HA    0.143000  0.000000  0.000000  1.172569  1.172569
-  710  PHE   CZ    CA   -0.107200  0.022500 -0.032300  1.485996  1.485996
-  711  PHE   HZ    HA    0.129700  0.000000  0.000000  1.172569  1.172569
-  712  PHE   CE2   CA   -0.170400 -0.027400  0.002500  1.485996  1.485996
-  713  PHE   HE2   HA    0.143000  0.000000  0.000000  1.172569  1.172569
-  714  PHE   CD2   CA   -0.125600  0.007400 -0.008200  1.485996  1.485996
-  715  PHE   HD2   HA    0.133000  0.000000  0.000000  1.172569  1.172569
-  716  PHE   C     C     0.597300  0.597300  0.051600  1.485996  1.485996
-  717  PHE   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  718  ARG   N     N    -0.347900 -0.073200  0.416400  1.541474  1.541474
-  719  ARG   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  720  ARG   CA    CT   -0.263700 -0.107700  0.617900  1.485996  1.485996
-  721  ARG   HA    H1    0.156000  0.000000  0.000000  1.114704  1.114704
-  722  ARG   CB    CT   -0.000700  0.064700  0.053000  1.485996  1.485996
-  723  ARG   HB2   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  724  ARG   HB3   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  725  ARG   CG    CT    0.039000  0.096000  0.346700  1.485996  1.485996
-  726  ARG   HG2   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  727  ARG   HG3   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  728  ARG   CD    CT    0.048600  0.186000  0.098100  1.485996  1.485996
-  729  ARG   HD2   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  730  ARG   HD3   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  731  ARG   NE    N2   -0.529500 -0.183900  0.809700  1.541474  1.541474
-  732  ARG   HE    H     0.345600  0.000000  0.000000  0.992303  0.992303
-  733  ARG   CZ    CA    0.807600  0.807600  0.689500  1.485996  1.485996
-  734  ARG   NH1   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  735  ARG   HH11  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  736  ARG   HH12  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  737  ARG   NH2   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  738  ARG   HH21  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  739  ARG   HH22  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  740  ARG   C     C     0.734100  0.734100 -0.106800  1.485996  1.485996
-  741  ARG   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  742  LEU   N     N    -0.415700 -0.143800  0.630700  1.541474  1.541474
-  743  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  744  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  745  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  746  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  747  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  748  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  749  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  750  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  751  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  752  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  753  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  754  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  755  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  756  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  757  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  758  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  759  LEU   C     C     0.597300  0.597300 -0.074000  1.485996  1.485996
-  760  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  761  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
-  762  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  763  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  764  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  765  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  766  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  767  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  768  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  769  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  770  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  771  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  772  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  773  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  774  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  775  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  776  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  777  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  778  LEU   C     C     0.597300  0.597300 -0.074000  1.485996  1.485996
-  779  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  780  HID   N     N    -0.415700 -0.143800  0.560400  1.541474  1.541474
-  781  HID   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  782  HID   CA    CT    0.018800  0.106900  0.594600  1.485996  1.485996
-  783  HID   HA    H1    0.088100  0.000000  0.000000  1.114704  1.114704
-  784  HID   CB    CT   -0.046200  0.034200  0.114500  1.485996  1.485996
-  785  HID   HB2   HC    0.040200  0.000000  0.000000  1.195072  1.195072
-  786  HID   HB3   HC    0.040200  0.000000  0.000000  1.195072  1.195072
-  787  HID   CG    CC   -0.026600 -0.026600  0.235300  1.485996  1.485996
-  788  HID   ND1   NA   -0.381100 -0.016200  0.302100  1.541474  1.541474
-  789  HID   HD1   H     0.364900  0.000000  0.000000  0.992303  0.992303
-  790  HID   CE1   CR    0.205700  0.344900 -0.244000  1.485996  1.485996
-  791  HID   HE1   H5    0.139200  0.000000  0.000000  1.092201  1.092201
-  792  HID   NE2   NB   -0.572700 -0.572700  0.016100  1.541474  1.541474
-  793  HID   CD2   CV    0.129200  0.243900 -0.355400  1.485996  1.485996
-  794  HID   HD2   H4    0.114700  0.000000  0.000000  1.132385  1.132385
-  795  HID   C     C     0.597300  0.597300 -0.086400  1.485996  1.485996
-  796  HID   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  797  GLU   N     N    -0.516300 -0.222700  0.524800  1.541474  1.541474
-  798  GLU   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
-  799  GLU   CA    CT    0.039700  0.150200  0.485500  1.485996  1.485996
-  800  GLU   HA    H1    0.110500  0.000000  0.000000  1.114704  1.114704
-  801  GLU   CB    CT    0.056000  0.021400  0.100200  1.485996  1.485996
-  802  GLU   HB2   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
-  803  GLU   HB3   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
-  804  GLU   CG    CT    0.013600 -0.071400  0.755400  1.485996  1.485996
-  805  GLU   HG2   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
-  806  GLU   HG3   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
-  807  GLU   CD    C     0.805400  0.805400 -0.903600  1.485996  1.485996
-  808  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
-  809  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
-  810  GLU   C     C     0.536600  0.536600  0.031700  1.485996  1.485996
-  811  GLU   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
-  812  HIP   N     N    -0.347900 -0.073200  0.449200  1.541474  1.541474
-  813  HIP   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  814  HIP   CA    CT   -0.135400 -0.014200  0.767300  1.485996  1.485996
-  815  HIP   HA    H1    0.121200  0.000000  0.000000  1.114704  1.114704
-  816  HIP   CB    CT   -0.041400  0.120600  0.105200  1.485996  1.485996
-  817  HIP   HB2   HC    0.081000  0.000000  0.000000  1.195072  1.195072
-  818  HIP   HB3   HC    0.081000  0.000000  0.000000  1.195072  1.195072
-  819  HIP   CG    CC   -0.001200 -0.001200  0.472300  1.485996  1.485996
-  820  HIP   ND1   NA   -0.151300  0.235300  0.485200  1.541474  1.541474
-  821  HIP   HD1   H     0.386600  0.000000  0.000000  0.992303  0.992303
-  822  HIP   CE1   CR   -0.017000  0.251100  0.705700  1.485996  1.485996
-  823  HIP   HE1   H5    0.268100  0.000000  0.000000  1.092201  1.092201
-  824  HIP   NE2   NA   -0.171800  0.219300  0.588000  1.541474  1.541474
-  825  HIP   HE2   H     0.391100  0.000000  0.000000  0.992303  0.992303
-  826  HIP   CD2   CW   -0.114100  0.117600  0.335700  1.485996  1.485996
-  827  HIP   HD2   H4    0.231700  0.000000  0.000000  1.132385  1.132385
-  828  HIP   C     C     0.734100  0.734100  0.057300  1.485996  1.485996
-  829  HIP   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  830  LYS   N     N    -0.347900 -0.073200  0.563500  1.541474  1.541474
-  831  LYS   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  832  LYS   CA    CT   -0.240000 -0.097400  0.626500  1.485996  1.485996
-  833  LYS   HA    H1    0.142600  0.000000  0.000000  1.114704  1.114704
-  834  LYS   CB    CT   -0.009400  0.063000  0.004900  1.485996  1.485996
-  835  LYS   HB2   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  836  LYS   HB3   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  837  LYS   CG    CT    0.018700  0.039300  0.178600  1.485996  1.485996
-  838  LYS   HG2   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  839  LYS   HG3   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  840  LYS   CD    CT   -0.047900  0.076300  0.328300  1.485996  1.485996
-  841  LYS   HD2   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  842  LYS   HD3   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  843  LYS   CE    CT   -0.014300  0.212700  0.923600  1.485996  1.485996
-  844  LYS   HE2   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  845  LYS   HE3   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  846  LYS   NZ    N3   -0.385400  0.634600  0.847300  1.541474  1.541474
-  847  LYS   HZ1   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  848  LYS   HZ2   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  849  LYS   HZ3   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  850  LYS   C     C     0.734100  0.734100 -0.096500  1.485996  1.485996
-  851  LYS   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  852  GLY   N     N    -0.415700 -0.143800  0.704700  1.541474  1.541474
-  853  GLY   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  854  GLY   CA    CT   -0.025200  0.114400  0.567900  1.485996  1.485996
-  855  GLY   HA2   H1    0.069800  0.000000  0.000000  1.114704  1.114704
-  856  GLY   HA3   H1    0.069800  0.000000  0.000000  1.114704  1.114704
-  857  GLY   C     C     0.597300  0.597300  0.070600  1.485996  1.485996
-  858  GLY   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  859  LYS   N     N    -0.347900 -0.073200  0.426700  1.541474  1.541474
-  860  LYS   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  861  LYS   CA    CT   -0.240000 -0.097400  0.626500  1.485996  1.485996
-  862  LYS   HA    H1    0.142600  0.000000  0.000000  1.114704  1.114704
-  863  LYS   CB    CT   -0.009400  0.063000  0.004900  1.485996  1.485996
-  864  LYS   HB2   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  865  LYS   HB3   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  866  LYS   CG    CT    0.018700  0.039300  0.178600  1.485996  1.485996
-  867  LYS   HG2   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  868  LYS   HG3   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  869  LYS   CD    CT   -0.047900  0.076300  0.328300  1.485996  1.485996
-  870  LYS   HD2   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  871  LYS   HD3   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  872  LYS   CE    CT   -0.014300  0.212700  0.923600  1.485996  1.485996
-  873  LYS   HE2   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  874  LYS   HE3   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  875  LYS   NZ    N3   -0.385400  0.634600  0.847300  1.541474  1.541474
-  876  LYS   HZ1   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  877  LYS   HZ2   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  878  LYS   HZ3   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  879  LYS   C     C     0.734100  0.734100 -0.025900  1.485996  1.485996
-  880  LYS   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  881  LYS   N     N    -0.347900 -0.073200  0.563500  1.541474  1.541474
-  882  LYS   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  883  LYS   CA    CT   -0.240000 -0.097400  0.626500  1.485996  1.485996
-  884  LYS   HA    H1    0.142600  0.000000  0.000000  1.114704  1.114704
-  885  LYS   CB    CT   -0.009400  0.063000  0.004900  1.485996  1.485996
-  886  LYS   HB2   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  887  LYS   HB3   HC    0.036200  0.000000  0.000000  1.195072  1.195072
-  888  LYS   CG    CT    0.018700  0.039300  0.178600  1.485996  1.485996
-  889  LYS   HG2   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  890  LYS   HG3   HC    0.010300  0.000000  0.000000  1.195072  1.195072
-  891  LYS   CD    CT   -0.047900  0.076300  0.328300  1.485996  1.485996
-  892  LYS   HD2   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  893  LYS   HD3   HC    0.062100  0.000000  0.000000  1.195072  1.195072
-  894  LYS   CE    CT   -0.014300  0.212700  0.923600  1.485996  1.485996
-  895  LYS   HE2   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  896  LYS   HE3   HP    0.113500  0.000000  0.000000  0.992303  0.992303
-  897  LYS   NZ    N3   -0.385400  0.634600  0.847300  1.541474  1.541474
-  898  LYS   HZ1   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  899  LYS   HZ2   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  900  LYS   HZ3   H     0.340000  0.000000  0.000000  0.992303  0.992303
-  901  LYS   C     C     0.734100  0.734100 -0.096500  1.485996  1.485996
-  902  LYS   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  903  ALA   N     N    -0.415700 -0.143800  0.706300  1.541474  1.541474
-  904  ALA   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  905  ALA   CA    CT    0.033700  0.116000  0.567900  1.485996  1.485996
-  906  ALA   HA    H1    0.082300  0.000000  0.000000  1.114704  1.114704
-  907  ALA   CB    CT   -0.182500 -0.001600  0.114400  1.485996  1.485996
-  908  ALA   HB1   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  909  ALA   HB2   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  910  ALA   HB3   HC    0.060300  0.000000  0.000000  1.195072  1.195072
-  911  ALA   C     C     0.597300  0.597300  0.072200  1.485996  1.485996
-  912  ALA   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  913  ARG   N     N    -0.347900 -0.073200  0.416400  1.541474  1.541474
-  914  ARG   H     H     0.274700  0.000000  0.000000  0.992303  0.992303
-  915  ARG   CA    CT   -0.263700 -0.107700  0.617900  1.485996  1.485996
-  916  ARG   HA    H1    0.156000  0.000000  0.000000  1.114704  1.114704
-  917  ARG   CB    CT   -0.000700  0.064700  0.053000  1.485996  1.485996
-  918  ARG   HB2   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  919  ARG   HB3   HC    0.032700  0.000000  0.000000  1.195072  1.195072
-  920  ARG   CG    CT    0.039000  0.096000  0.346700  1.485996  1.485996
-  921  ARG   HG2   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  922  ARG   HG3   HC    0.028500  0.000000  0.000000  1.195072  1.195072
-  923  ARG   CD    CT    0.048600  0.186000  0.098100  1.485996  1.485996
-  924  ARG   HD2   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  925  ARG   HD3   H1    0.068700  0.000000  0.000000  1.114704  1.114704
-  926  ARG   NE    N2   -0.529500 -0.183900  0.809700  1.541474  1.541474
-  927  ARG   HE    H     0.345600  0.000000  0.000000  0.992303  0.992303
-  928  ARG   CZ    CA    0.807600  0.807600  0.689500  1.485996  1.485996
-  929  ARG   NH1   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  930  ARG   HH11  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  931  ARG   HH12  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  932  ARG   NH2   N2   -0.862700  0.032900  0.840500  1.541474  1.541474
-  933  ARG   HH21  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  934  ARG   HH22  H     0.447800  0.000000  0.000000  0.992303  0.992303
-  935  ARG   C     C     0.734100  0.734100 -0.106800  1.485996  1.485996
-  936  ARG   O     O    -0.589400 -0.589400  0.144700  1.403891  1.403891
-  937  LEU   N     N    -0.415700 -0.143800  0.630700  1.541474  1.541474
-  938  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  939  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
-  940  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
-  941  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
-  942  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  943  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
-  944  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
-  945  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
-  946  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  947  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  948  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  949  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  950  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
-  951  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  952  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  953  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
-  954  LEU   C     C     0.597300  0.597300 -0.152900  1.485996  1.485996
-  955  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  956  ASP   N     N    -0.516300 -0.222700  0.500700  1.541474  1.541474
-  957  ASP   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
-  958  ASP   CA    CT    0.038100  0.126100  0.385300  1.485996  1.485996
-  959  ASP   HA    H1    0.088000  0.000000  0.000000  1.114704  1.114704
-  960  ASP   CB    CT   -0.030300 -0.054700  0.870800  1.485996  1.485996
-  961  ASP   HB2   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
-  962  ASP   HB3   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
-  963  ASP   CG    C     0.799400  0.799400 -0.858100  1.485996  1.485996
-  964  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
-  965  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
-  966  ASP   C     C     0.536600  0.536600 -0.063000  1.485996  1.485996
-  967  ASP   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
-  968  TRP   N     N    -0.415700 -0.143800  0.477600  1.541474  1.541474
-  969  TRP   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  970  TRP   CA    CT   -0.027500  0.084800  0.601100  1.485996  1.485996
-  971  TRP   HA    H1    0.112300  0.000000  0.000000  1.114704  1.114704
-  972  TRP   CB    CT   -0.005000  0.062800  0.006100  1.485996  1.485996
-  973  TRP   HB2   HC    0.033900  0.000000  0.000000  1.195072  1.195072
-  974  TRP   HB3   HC    0.033900  0.000000  0.000000  1.195072  1.195072
-  975  TRP   CG    C*   -0.141500 -0.141500  0.088000  1.485996  1.485996
-  976  TRP   CD1   CW   -0.163800  0.042400 -0.099700  1.485996  1.485996
-  977  TRP   HD1   H4    0.206200  0.000000  0.000000  1.132385  1.132385
-  978  TRP   NE1   NA   -0.341800 -0.000600  0.179800  1.541474  1.541474
-  979  TRP   HE1   H     0.341200  0.000000  0.000000  0.992303  0.992303
-  980  TRP   CE2   CN    0.138000  0.138000  0.158800  1.485996  1.485996
-  981  TRP   CZ2   CA   -0.260100 -0.102900  0.063400  1.485996  1.485996
-  982  TRP   HZ2   HA    0.157200  0.000000  0.000000  1.172569  1.172569
-  983  TRP   CH2   CA   -0.113400  0.028300 -0.127100  1.485996  1.485996
-  984  TRP   HH2   HA    0.141700  0.000000  0.000000  1.172569  1.172569
-  985  TRP   CZ3   CA   -0.197200 -0.052500 -0.092900  1.485996  1.485996
-  986  TRP   HZ3   HA    0.144700  0.000000  0.000000  1.172569  1.172569
-  987  TRP   CE3   CA   -0.238700 -0.068700  0.003100  1.485996  1.485996
-  988  TRP   HE3   HA    0.170000  0.000000  0.000000  1.172569  1.172569
-  989  TRP   CD2   CB    0.124300  0.124300  0.052100  1.485996  1.485996
-  990  TRP   C     C     0.597300  0.597300 -0.029600  1.485996  1.485996
-  991  TRP   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
-  992  ASN   N     N    -0.415700 -0.143800  0.572600  1.541474  1.541474
-  993  ASN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
-  994  ASN   CA    CT    0.014300  0.119100  0.527900  1.485996  1.485996
-  995  ASN   HA    H1    0.104800  0.000000  0.000000  1.114704  1.114704
-  996  ASN   CB    CT   -0.204100 -0.044700  0.787400  1.485996  1.485996
-  997  ASN   HB2   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  998  ASN   HB3   HC    0.079700  0.000000  0.000000  1.195072  1.195072
-  999  ASN   CG    C     0.713000  0.713000 -0.004700  1.485996  1.485996
- 1000  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.403891  1.403891
- 1001  ASN   ND2   N    -0.919100 -0.079900  0.633100  1.541474  1.541474
- 1002  ASN   HD21  H     0.419600  0.000000  0.000000  0.992303  0.992303
- 1003  ASN   HD22  H     0.419600  0.000000  0.000000  0.992303  0.992303
- 1004  ASN   C     C     0.597300  0.597300  0.004700  1.485996  1.485996
- 1005  ASN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1006  THR   N     N    -0.415700 -0.143800  0.515300  1.541474  1.541474
- 1007  THR   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1008  THR   CA    CT   -0.038900  0.061800  0.885000  1.485996  1.485996
- 1009  THR   HA    H1    0.100700  0.000000  0.000000  1.114704  1.114704
- 1010  THR   CB    CT    0.365400  0.369700  0.114400  1.485996  1.485996
- 1011  THR   HB    H1    0.004300  0.000000  0.000000  1.114704  1.114704
- 1012  THR   CG2   CT   -0.243800 -0.051200  0.318500  1.485996  1.485996
- 1013  THR   HG21  HC    0.064200  0.000000  0.000000  1.195072  1.195072
- 1014  THR   HG22  HC    0.064200  0.000000  0.000000  1.195072  1.195072
- 1015  THR   HG23  HC    0.064200  0.000000  0.000000  1.195072  1.195072
- 1016  THR   OG1   OH   -0.676100 -0.265900  0.103800  1.454428  1.454428
- 1017  THR   HG1   HO    0.410200  0.000000  0.000000  0.992303  0.992303
- 1018  THR   C     C     0.597300  0.597300 -0.131500  1.485996  1.485996
- 1019  THR   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1020  ASP   N     N    -0.516300 -0.222700  0.500700  1.541474  1.541474
- 1021  ASP   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
- 1022  ASP   CA    CT    0.038100  0.126100  0.385300  1.485996  1.485996
- 1023  ASP   HA    H1    0.088000  0.000000  0.000000  1.114704  1.114704
- 1024  ASP   CB    CT   -0.030300 -0.054700  0.870800  1.485996  1.485996
- 1025  ASP   HB2   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
- 1026  ASP   HB3   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
- 1027  ASP   CG    C     0.799400  0.799400 -0.858100  1.485996  1.485996
- 1028  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
- 1029  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
- 1030  ASP   C     C     0.536600  0.536600 -0.063000  1.485996  1.485996
- 1031  ASP   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
- 1032  ALA   N     N    -0.415700 -0.143800  0.508800  1.541474  1.541474
- 1033  ALA   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1034  ALA   CA    CT    0.033700  0.116000  0.567900  1.485996  1.485996
- 1035  ALA   HA    H1    0.082300  0.000000  0.000000  1.114704  1.114704
- 1036  ALA   CB    CT   -0.182500 -0.001600  0.114400  1.485996  1.485996
- 1037  ALA   HB1   HC    0.060300  0.000000  0.000000  1.195072  1.195072
- 1038  ALA   HB2   HC    0.060300  0.000000  0.000000  1.195072  1.195072
- 1039  ALA   HB3   HC    0.060300  0.000000  0.000000  1.195072  1.195072
- 1040  ALA   C     C     0.597300  0.597300  0.001600  1.485996  1.485996
- 1041  ALA   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1042  ALA   N     N    -0.415700 -0.143800  0.569500  1.541474  1.541474
- 1043  ALA   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1044  ALA   CA    CT    0.033700  0.116000  0.567900  1.485996  1.485996
- 1045  ALA   HA    H1    0.082300  0.000000  0.000000  1.114704  1.114704
- 1046  ALA   CB    CT   -0.182500 -0.001600  0.114400  1.485996  1.485996
- 1047  ALA   HB1   HC    0.060300  0.000000  0.000000  1.195072  1.195072
- 1048  ALA   HB2   HC    0.060300  0.000000  0.000000  1.195072  1.195072
- 1049  ALA   HB3   HC    0.060300  0.000000  0.000000  1.195072  1.195072
- 1050  ALA   C     C     0.597300  0.597300  0.001600  1.485996  1.485996
- 1051  ALA   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1052  SER   N     N    -0.415700 -0.143800  0.512900  1.541474  1.541474
- 1053  SER   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1054  SER   CA    CT   -0.024900  0.059400  0.795000  1.485996  1.485996
- 1055  SER   HA    H1    0.084300  0.000000  0.000000  1.114704  1.114704
- 1056  SER   CB    CT    0.211700  0.282100  0.114400  1.485996  1.485996
- 1057  SER   HB2   H1    0.035200  0.000000  0.000000  1.114704  1.114704
- 1058  SER   HB3   H1    0.035200  0.000000  0.000000  1.114704  1.114704
- 1059  SER   OG    OH   -0.654600 -0.227100  0.055000  1.454428  1.454428
- 1060  SER   HG    HO    0.427500  0.000000  0.000000  0.992303  0.992303
- 1061  SER   C     C     0.597300  0.597300 -0.055000  1.485996  1.485996
- 1062  SER   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1063  LEU   N     N    -0.415700 -0.143800  0.493900  1.541474  1.541474
- 1064  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1065  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
- 1066  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
- 1067  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
- 1068  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
- 1069  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
- 1070  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
- 1071  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
- 1072  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
- 1073  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1074  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1075  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1076  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
- 1077  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1078  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1079  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1080  LEU   C     C     0.597300  0.597300 -0.074000  1.485996  1.485996
- 1081  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1082  ILE   N     N    -0.415700 -0.143800  0.480700  1.541474  1.541474
- 1083  ILE   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1084  ILE   CA    CT   -0.059700  0.027200  0.629700  1.485996  1.485996
- 1085  ILE   HA    H1    0.086900  0.000000  0.000000  1.114704  1.114704
- 1086  ILE   CB    CT    0.130300  0.149000  0.124600  1.485996  1.485996
- 1087  ILE   HB    HC    0.018700  0.000000  0.000000  1.195072  1.195072
- 1088  ILE   CG2   CT   -0.320400 -0.055800  0.093200  1.485996  1.485996
- 1089  ILE   HG21  HC    0.088200  0.000000  0.000000  1.195072  1.195072
- 1090  ILE   HG22  HC    0.088200  0.000000  0.000000  1.195072  1.195072
- 1091  ILE   HG23  HC    0.088200  0.000000  0.000000  1.195072  1.195072
- 1092  ILE   CG1   CT   -0.043000  0.004200  0.143000  1.485996  1.485996
- 1093  ILE   HG12  HC    0.023600  0.000000  0.000000  1.195072  1.195072
- 1094  ILE   HG13  HC    0.023600  0.000000  0.000000  1.195072  1.195072
- 1095  ILE   CD1   CT   -0.066000 -0.010200 -0.006000  1.485996  1.485996
- 1096  ILE   HD11  HC    0.018600  0.000000  0.000000  1.195072  1.195072
- 1097  ILE   HD12  HC    0.018600  0.000000  0.000000  1.195072  1.195072
- 1098  ILE   HD13  HC    0.018600  0.000000  0.000000  1.195072  1.195072
- 1099  ILE   C     C     0.597300  0.597300 -0.087200  1.485996  1.485996
- 1100  ILE   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1101  GLY   N     N    -0.415700 -0.143800  0.567900  1.541474  1.541474
- 1102  GLY   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1103  GLY   CA    CT   -0.025200  0.114400  0.567900  1.485996  1.485996
- 1104  GLY   HA2   H1    0.069800  0.000000  0.000000  1.114704  1.114704
- 1105  GLY   HA3   H1    0.069800  0.000000  0.000000  1.114704  1.114704
- 1106  GLY   C     C     0.597300  0.597300 -0.078900  1.485996  1.485996
- 1107  GLY   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1108  GLU   N     N    -0.516300 -0.222700  0.524800  1.541474  1.541474
- 1109  GLU   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
- 1110  GLU   CA    CT    0.039700  0.150200  0.485500  1.485996  1.485996
- 1111  GLU   HA    H1    0.110500  0.000000  0.000000  1.114704  1.114704
- 1112  GLU   CB    CT    0.056000  0.021400  0.100200  1.485996  1.485996
- 1113  GLU   HB2   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
- 1114  GLU   HB3   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
- 1115  GLU   CG    CT    0.013600 -0.071400  0.755400  1.485996  1.485996
- 1116  GLU   HG2   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
- 1117  GLU   HG3   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
- 1118  GLU   CD    C     0.805400  0.805400 -0.903600  1.485996  1.485996
- 1119  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
- 1120  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
- 1121  GLU   C     C     0.536600  0.536600 -0.117800  1.485996  1.485996
- 1122  GLU   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
- 1123  GLU   N     N    -0.516300 -0.222700  0.464100  1.541474  1.541474
- 1124  GLU   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
- 1125  GLU   CA    CT    0.039700  0.150200  0.485500  1.485996  1.485996
- 1126  GLU   HA    H1    0.110500  0.000000  0.000000  1.114704  1.114704
- 1127  GLU   CB    CT    0.056000  0.021400  0.100200  1.485996  1.485996
- 1128  GLU   HB2   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
- 1129  GLU   HB3   HC   -0.017300  0.000000  0.000000  1.195072  1.195072
- 1130  GLU   CG    CT    0.013600 -0.071400  0.755400  1.485996  1.485996
- 1131  GLU   HG2   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
- 1132  GLU   HG3   HC   -0.042500  0.000000  0.000000  1.195072  1.195072
- 1133  GLU   CD    C     0.805400  0.805400 -0.903600  1.485996  1.485996
- 1134  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
- 1135  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.403891  1.403891
- 1136  GLU   C     C     0.536600  0.536600 -0.038900  1.485996  1.485996
- 1137  GLU   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
- 1138  LEU   N     N    -0.415700 -0.143800  0.433200  1.541474  1.541474
- 1139  LEU   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1140  LEU   CA    CT   -0.051800  0.040400  0.475100  1.485996  1.485996
- 1141  LEU   HA    H1    0.092200  0.000000  0.000000  1.114704  1.114704
- 1142  LEU   CB    CT   -0.110200 -0.018800  0.338600  1.485996  1.485996
- 1143  LEU   HB2   HC    0.045700  0.000000  0.000000  1.195072  1.195072
- 1144  LEU   HB3   HC    0.045700  0.000000  0.000000  1.195072  1.195072
- 1145  LEU   CG    CT    0.353100  0.317000  0.074000  1.485996  1.485996
- 1146  LEU   HG    HC   -0.036100  0.000000  0.000000  1.195072  1.195072
- 1147  LEU   CD1   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
- 1148  LEU   HD11  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1149  LEU   HD12  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1150  LEU   HD13  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1151  LEU   CD2   CT   -0.412100 -0.112100  0.204900  1.485996  1.485996
- 1152  LEU   HD21  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1153  LEU   HD22  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1154  LEU   HD23  HC    0.100000  0.000000  0.000000  1.195072  1.195072
- 1155  LEU   C     C     0.597300  0.597300 -0.074000  1.485996  1.485996
- 1156  LEU   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1157  GLN   N     N    -0.415700 -0.143800  0.535400  1.541474  1.541474
- 1158  GLN   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1159  GLN   CA    CT   -0.003100  0.081900  0.566000  1.485996  1.485996
- 1160  GLN   HA    H1    0.085000  0.000000  0.000000  1.114704  1.114704
- 1161  GLN   CB    CT   -0.003600  0.030600  0.118400  1.485996  1.485996
- 1162  GLN   HB2   HC    0.017100  0.000000  0.000000  1.195072  1.195072
- 1163  GLN   HB3   HC    0.017100  0.000000  0.000000  1.195072  1.195072
- 1164  GLN   CG    CT   -0.064500  0.005900  0.731600  1.485996  1.485996
- 1165  GLN   HG2   HC    0.035200  0.000000  0.000000  1.195072  1.195072
- 1166  GLN   HG3   HC    0.035200  0.000000  0.000000  1.195072  1.195072
- 1167  GLN   CD    C     0.695100  0.695100  0.001900  1.485996  1.485996
- 1168  GLN   OE1   O    -0.608600 -0.608600  0.086500  1.403891  1.403891
- 1169  GLN   NE2   N    -0.940700 -0.090500  0.604600  1.541474  1.541474
- 1170  GLN   HE21  H     0.425100  0.000000  0.000000  0.992303  0.992303
- 1171  GLN   HE22  H     0.425100  0.000000  0.000000  0.992303  0.992303
- 1172  GLN   C     C     0.597300  0.597300 -0.032500  1.485996  1.485996
- 1173  GLN   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1174  VAL   N     N    -0.415700 -0.143800  0.462900  1.541474  1.541474
- 1175  VAL   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1176  VAL   CA    CT   -0.087500  0.009400  0.731700  1.485996  1.485996
- 1177  VAL   HA    H1    0.096900  0.000000  0.000000  1.114704  1.114704
- 1178  VAL   CB    CT    0.298500  0.268800  0.114400  1.485996  1.485996
- 1179  VAL   HB    HC   -0.029700  0.000000  0.000000  1.195072  1.195072
- 1180  VAL   CG1   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
- 1181  VAL   HG11  HC    0.079100  0.000000  0.000000  1.195072  1.195072
- 1182  VAL   HG12  HC    0.079100  0.000000  0.000000  1.195072  1.195072
- 1183  VAL   HG13  HC    0.079100  0.000000  0.000000  1.195072  1.195072
- 1184  VAL   CG2   CT   -0.319200 -0.081900  0.186900  1.485996  1.485996
- 1185  VAL   HG21  HC    0.079100  0.000000  0.000000  1.195072  1.195072
- 1186  VAL   HG22  HC    0.079100  0.000000  0.000000  1.195072  1.195072
- 1187  VAL   HG23  HC    0.079100  0.000000  0.000000  1.195072  1.195072
- 1188  VAL   C     C     0.597300  0.597300 -0.183900  1.485996  1.485996
- 1189  VAL   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1190  ASP   N     N    -0.516300 -0.222700  0.500700  1.541474  1.541474
- 1191  ASP   H     H     0.293600  0.000000  0.000000  0.992303  0.992303
- 1192  ASP   CA    CT    0.038100  0.126100  0.385300  1.485996  1.485996
- 1193  ASP   HA    H1    0.088000  0.000000  0.000000  1.114704  1.114704
- 1194  ASP   CB    CT   -0.030300 -0.054700  0.870800  1.485996  1.485996
- 1195  ASP   HB2   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
- 1196  ASP   HB3   HC   -0.012200  0.000000  0.000000  1.195072  1.195072
- 1197  ASP   CG    C     0.799400  0.799400 -0.858100  1.485996  1.485996
- 1198  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
- 1199  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.403891  1.403891
- 1200  ASP   C     C     0.536600  0.536600 -0.063000  1.485996  1.485996
- 1201  ASP   O     O    -0.581900 -0.581900 -0.045300  1.403891  1.403891
- 1202  PHE   N     N    -0.415700 -0.143800  0.488200  1.541474  1.541474
- 1203  PHE   H     H     0.271900  0.000000  0.000000  0.992303  0.992303
- 1204  PHE   CA    CT   -0.002400  0.095400  0.573600  1.485996  1.485996
- 1205  PHE   HA    H1    0.097800  0.000000  0.000000  1.114704  1.114704
- 1206  PHE   CB    CT   -0.034300  0.024700  0.131900  1.485996  1.485996
- 1207  PHE   HB2   HC    0.029500  0.000000  0.000000  1.195072  1.195072
- 1208  PHE   HB3   HC    0.029500  0.000000  0.000000  1.195072  1.195072
- 1209  PHE   CG    CA    0.011800  0.011800  0.051300  1.485996  1.485996
- 1210  PHE   CD1   CA   -0.125600  0.007400 -0.008200  1.485996  1.485996
- 1211  PHE   HD1   HA    0.133000  0.000000  0.000000  1.172569  1.172569
- 1212  PHE   CE1   CA   -0.170400 -0.027400  0.002500  1.485996  1.485996
- 1213  PHE   HE1   HA    0.143000  0.000000  0.000000  1.172569  1.172569
- 1214  PHE   CZ    CA   -0.107200  0.022500 -0.032300  1.485996  1.485996
- 1215  PHE   HZ    HA    0.129700  0.000000  0.000000  1.172569  1.172569
- 1216  PHE   CE2   CA   -0.170400 -0.027400  0.002500  1.485996  1.485996
- 1217  PHE   HE2   HA    0.143000  0.000000  0.000000  1.172569  1.172569
- 1218  PHE   CD2   CA   -0.125600  0.007400 -0.008200  1.485996  1.485996
- 1219  PHE   HD2   HA    0.133000  0.000000  0.000000  1.172569  1.172569
- 1220  PHE   C     C     0.597300  0.597300  0.010800  1.485996  1.485996
- 1221  PHE   O     O    -0.567900 -0.567900  0.029400  1.403891  1.403891
- 1222  LEU   N     N    -0.382100 -0.114000  0.333200  1.541474  1.541474
- 1223  LEU   H     H     0.268100  0.000000  0.000000  0.992303  0.992303
- 1224  LEU   CA    CT   -0.284700 -0.150100  0.516400  1.485996  1.485996
- 1225  LEU   HA    H1    0.134600  0.000000  0.000000  1.114704  1.114704
- 1226  LEU   CB    CT   -0.246900 -0.052100  0.131000  1.485996  1.485996
- 1227  LEU   HB2   HC    0.097400  0.000000  0.000000  1.195072  1.195072
- 1228  LEU   HB3   HC    0.097400  0.000000  0.000000  1.195072  1.195072
- 1229  LEU   CG    CT    0.370600  0.333200  0.071300  1.485996  1.485996
- 1230  LEU   HG    HC   -0.037400  0.000000  0.000000  1.195072  1.195072
- 1231  LEU   CD1   CT   -0.416300 -0.104900  0.228300  1.485996  1.485996
- 1232  LEU   HD11  HC    0.103800  0.000000  0.000000  1.195072  1.195072
- 1233  LEU   HD12  HC    0.103800  0.000000  0.000000  1.195072  1.195072
- 1234  LEU   HD13  HC    0.103800  0.000000  0.000000  1.195072  1.195072
- 1235  LEU   CD2   CT   -0.416300 -0.104900  0.228300  1.485996  1.485996
- 1236  LEU   HD21  HC    0.103800  0.000000  0.000000  1.195072  1.195072
- 1237  LEU   HD22  HC    0.103800  0.000000  0.000000  1.195072  1.195072
- 1238  LEU   HD23  HC    0.103800  0.000000  0.000000  1.195072  1.195072
- 1239  LEU   C     C     0.832600  0.832600 -0.957300  1.485996  1.485996
- 1240  LEU   O     O2   -0.819900 -0.819900  0.012700  1.403891  1.403891
- 1241  LEU   OXT   O2   -0.819900 -0.819900  0.012700  1.403891  1.403891
-
- total system charges (+/-) for PB        6.0000      158.6931     -152.6931
- cavity_surften =        0.0072 cavity_offset =        0.0000
-
-  SAS Surface: surface dots generated:    366
-
     LOADING THE DECOMP ATOMS AS GROUPS
 
     ----- READING GROUP     1; TITLE:
@@ -2633,1873 +1380,18 @@ CARNAL dump
    4.  RESULTS
 --------------------------------------------------------------------------------
 
-  NB-update: residue-based nb list   762643
-  NB-update: atom-based nb list   114647
-
-
- ======== Setting up Grid Parameters ========
- Using bounding box for grid setup
- Bounding Box Center:      27.000    29.000    56.500
- Xmin, Xmax, Xmax-Xmin:    10.038    43.604    33.566
- Ymin, Ymax, Ymax-Ymin:    10.881    47.479    36.598
- Zmin, Zmax, Zmax-Zmin:    37.598    75.331    37.733
-   beginning box center at level      1     27.000    29.000    56.500
-   beginning box center at level      2     27.000    29.000    56.500
- Grid dimension at level     1    19   19   21
- Grid origin corrected at level     1    -13.000   -11.000    12.500
- Grid dimension at level     2    85   91   93
- Grid origin corrected at level     2      5.500     6.000    33.000
-
- ======== Setting up Solvent Accessibility Data ========
- Setting up working radii
- Found nonzero radii        1241
- Number of SA srf points exposed       22914
- Number of SA arcs generated       31098
- Number of SA arc points exposed       52546  with resolution (A)  6.25000000000000000E-002
-
- Atomic solvent accessible surface area:
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-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -11.000    69.000
-        12.500   100.500
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          14
-   Norm of the constant vector:   40.254907595349998     
-   Norm of the residual vector:  3.07987394226357653E-002
-   Convergence achieved       :  7.65092786505202314E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          85          91          93
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.500    48.500
-         6.000    52.000
-        33.000    80.000
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          45
-   Norm of the constant vector:   11154.649848719324     
-   Norm of the residual vector:   9.6585017525960044     
-   Convergence achieved       :  8.65872249114561505E-004
-
  Total surface charge       0.0001
  Reaction field energy    -29.0780
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -11.000    69.000
-        12.500   100.500
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          15
-   Norm of the constant vector:   472.11547746837272     
-   Norm of the residual vector:  0.30949353179539063     
-   Convergence achieved       :  6.55546252063138064E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          85          91          93
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.500    48.500
-         6.000    52.000
-        33.000    80.000
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          57
-   Norm of the constant vector:   23021.046763429276     
-   Norm of the residual vector:   21.128407836714658     
-   Convergence achieved       :  9.17786582592707229E-004
-
  Total surface charge      -0.9873
  Reaction field energy    -96.5494
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -11.000    69.000
-        12.500   100.500
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          18
-   Norm of the constant vector:   72.278019759648330     
-   Norm of the residual vector:  6.03908926356094763E-002
-   Convergence achieved       :  8.35536070805923629E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          85          91          93
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.500    48.500
-         6.000    52.000
-        33.000    80.000
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          63
-   Norm of the constant vector:   10095.765289277393     
-   Norm of the residual vector:   9.7328314092187114     
-   Convergence achieved       :  9.64050879783808997E-004
-
  Total surface charge      -0.0001
  Reaction field energy    -15.0669
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -11.000    69.000
-        12.500   100.500
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          14
-   Norm of the constant vector:   520.75751238729265     
-   Norm of the residual vector:  0.48412737366364628     
-   Convergence achieved       :  9.29659893804077949E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          85          91          93
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.500    48.500
-         6.000    52.000
-        33.000    80.000
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          55
-   Norm of the constant vector:   29436.486621687469     
-   Norm of the residual vector:   27.885263496462045     
-   Convergence achieved       :  9.47302708194715346E-004
-
  Total surface charge      -0.9872
  Reaction field energy    -82.6377
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -11.000    69.000
-        12.500   100.500
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          19
-   Norm of the constant vector:   52.431461727537616     
-   Norm of the residual vector:  3.47788766094095508E-002
-   Convergence achieved       :  6.63320751768079657E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          85          91          93
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.500    48.500
-         6.000    52.000
-        33.000    80.000
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          66
-   Norm of the constant vector:   7997.3811465150129     
-   Norm of the residual vector:   7.8405479187964859     
-   Convergence achieved       :  9.80389426882965305E-004
-
  Total surface charge       0.0000
  Reaction field energy     -5.4689
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -11.000    69.000
-        12.500   100.500
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          16
-   Norm of the constant vector:   30.721534535371749     
-   Norm of the residual vector:  2.28242755238801769E-002
-   Convergence achieved       :  7.42940607266901571E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          85          91          93
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.500    48.500
-         6.000    52.000
-        33.000    80.000
-
- Dielectric Map
-   Use cavity radii in the prmtop file
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5396.2222289420952     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          58
-   Norm of the constant vector:   6831.2591017881423     
-   Norm of the residual vector:   6.2891993383991771     
-   Convergence achieved       :  9.20650094614757614E-004
-
  Total surface charge       0.0001
  Reaction field energy     -5.0211
- Nonpolar SAS/SAV   5396.2222      0.0000
  Cavity solvation energy     38.8528
 
 
@@ -4697,17 +1589,17 @@ BDC      14->     14     0.000     2.148    14.141    -5.413     0.000
 --------------------------------------------------------------------------------
 
 |    Read coords time           0.00 ( 0.01% of Total)
-|             PB Nonbond                35.96 (100.0% of Nonbo)
-|          Nonbond force             35.96 (100.0% of Force)
+|             PB Nonbond                36.47 (100.0% of Nonbo)
+|          Nonbond force             36.47 (100.0% of Force)
 |          Bond/Angle/Dihedral        0.00 ( 0.01% of Force)
-|       Force time                35.97 (100.0% of Runmd)
-|    Runmd Time                35.97 (99.83% of Total)
-|    Other                      0.06 ( 0.16% of Total)
-| Total time                36.03 (100.0% of ALL  )
+|       Force time                36.47 (100.0% of Runmd)
+|    Runmd Time                36.47 (99.86% of Total)
+|    Other                      0.05 ( 0.13% of Total)
+| Total time                36.52 (100.0% of ALL  )
 
 | Highest rstack allocated:          0
 | Highest istack allocated:          0
-|           Job began  at 14:44:19.811  on 04/12/2010
-|           Setup done at 14:44:19.865  on 04/12/2010
-|           Run   done at 14:44:55.839  on 04/12/2010
+|           Job began  at 16:12:47.501  on 04/14/2010
+|           Setup done at 16:12:47.542  on 04/14/2010
+|           Run   done at 16:13:24.021  on 04/14/2010
 |     wallclock() was called      33 times
diff --git test/sander_pbsa_decres/Run.pbsa_decres test/sander_pbsa_decres/Run.pbsa_decres
index 7eb5115..5c7b0f9 100755
--- test/sander_pbsa_decres/Run.pbsa_decres
+++ test/sander_pbsa_decres/Run.pbsa_decres
@@ -17,7 +17,7 @@ cat > mdin <<EOF
   sprob  = 1.4,     space   = 0.5,
   maxitn = 500,    dbfopt  = 1,   npopt   = 0,
   cavity_surften = 0.0072,    cavity_offset   = 0.0,
-  npbverb= 1
+  npbverb= 0
  /
 Residues considured as RES
 RRES 1 87
diff --git test/sander_pbsa_decres/mdout.pbsa_decres.save test/sander_pbsa_decres/mdout.pbsa_decres.save
index c3187c6..d84956e 100644
--- test/sander_pbsa_decres/mdout.pbsa_decres.save
+++ test/sander_pbsa_decres/mdout.pbsa_decres.save
@@ -3,7 +3,7 @@
           Amber 11 SANDER                              2010
           -------------------------------------------------------
 
-| Run on 04/12/2010 at 14:41:42
+| Run on 04/14/2010 at 16:11:16
   [-O]verwriting output
 
 File Assignments:
@@ -40,7 +40,7 @@ File Assignments:
   sprob  = 1.4,     space   = 0.5,                                             
   maxitn = 500,    dbfopt  = 1,   npopt   = 0,                                 
   cavity_surften = 0.0072,    cavity_offset   = 0.0,                           
-  npbverb= 1                                                                   
+  npbverb= 0                                                                   
  /                                                                             
 Residues considured as RES                                                     
 RRES 1 87                                                                      
@@ -113,1259 +113,6 @@ Energy minimization:
      maxcyc  =       0, ncyc    =      10, ntmin   =       2
      dx0     =   0.01000, drms    =   0.00010
 
- ======== Implicit Solvent Initialization ========
-
-     Max Nonbonded Pairs:   770041   301563   770041
-
-  no. of atoms processed in PB initialization:        1241
-  NUM  RESI  NAME  TYPE    CHARGE ATM CRG/H   GRP CRG   PB RADI   NP RADI
-    1  ASN   N     N3    0.180100  0.756400  0.916300  2.500000  1.624999
-    2  ASN   H1    H     0.192100  0.000000  0.000000  0.000000  0.534539
-    3  ASN   H2    H     0.192100  0.000000  0.000000  0.000000  0.534539
-    4  ASN   H3    H     0.192100  0.000000  0.000000  0.000000  0.534539
-    5  ASN   CA    CT    0.036800  0.159900  1.607300  2.500000  1.699835
-    6  ASN   HA    HP    0.123100  0.000000  0.000000  0.000000  0.979989
-    7  ASN   CB    CT   -0.028300  0.074700  0.817900  2.250000  1.699835
-    8  ASN   HB2   HC    0.051500  0.000000  0.000000  0.000000  1.324766
-    9  ASN   HB3   HC    0.051500  0.000000  0.000000  0.000000  1.324766
-   10  ASN   CG    C     0.583300  0.583300  0.039600  2.000000  1.699835
-   11  ASN   OD1   O    -0.574400 -0.574400  0.008900  1.570000  1.479961
-   12  ASN   ND2   N    -0.863400 -0.044000  0.539300  2.100000  1.624999
-   13  ASN   HD21  H     0.409700  0.000000  0.000000  0.000000  0.534539
-   14  ASN   HD22  H     0.409700  0.000000  0.000000  0.000000  0.534539
-   15  ASN   C     C     0.616300  0.616300  0.060200  2.000000  1.699835
-   16  ASN   O     O    -0.572200 -0.572200  0.044100  1.570000  1.479961
-   17  THR   N     N    -0.415700 -0.143800  0.534300  1.950000  1.624999
-   18  THR   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-   19  THR   CA    CT   -0.038900  0.061800  0.885000  2.250000  1.699835
-   20  THR   HA    H1    0.100700  0.000000  0.000000  0.000000  1.235677
-   21  THR   CB    CT    0.365400  0.369700  0.114400  2.250000  1.699835
-   22  THR   HB    H1    0.004300  0.000000  0.000000  0.000000  1.235677
-   23  THR   CG2   CT   -0.243800 -0.051200  0.318500  2.250000  1.699835
-   24  THR   HG21  HC    0.064200  0.000000  0.000000  0.000000  1.324766
-   25  THR   HG22  HC    0.064200  0.000000  0.000000  0.000000  1.324766
-   26  THR   HG23  HC    0.064200  0.000000  0.000000  0.000000  1.324766
-   27  THR   OG1   OH   -0.676100 -0.265900  0.103800  1.790000  1.533237
-   28  THR   HG1   HO    0.410200  0.000000  0.000000  0.000000  0.000000
-   29  THR   C     C     0.597300  0.597300 -0.052600  2.000000  1.699835
-   30  THR   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-   31  ILE   N     N    -0.415700 -0.143800  0.480700  1.950000  1.624999
-   32  ILE   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-   33  ILE   CA    CT   -0.059700  0.027200  0.629700  2.250000  1.699835
-   34  ILE   HA    H1    0.086900  0.000000  0.000000  0.000000  1.235677
-   35  ILE   CB    CT    0.130300  0.149000  0.124600  2.250000  1.699835
-   36  ILE   HB    HC    0.018700  0.000000  0.000000  0.000000  1.324766
-   37  ILE   CG2   CT   -0.320400 -0.055800  0.093200  2.250000  1.699835
-   38  ILE   HG21  HC    0.088200  0.000000  0.000000  0.000000  1.324766
-   39  ILE   HG22  HC    0.088200  0.000000  0.000000  0.000000  1.324766
-   40  ILE   HG23  HC    0.088200  0.000000  0.000000  0.000000  1.324766
-   41  ILE   CG1   CT   -0.043000  0.004200  0.143000  2.250000  1.699835
-   42  ILE   HG12  HC    0.023600  0.000000  0.000000  0.000000  1.324766
-   43  ILE   HG13  HC    0.023600  0.000000  0.000000  0.000000  1.324766
-   44  ILE   CD1   CT   -0.066000 -0.010200 -0.006000  2.250000  1.699835
-   45  ILE   HD11  HC    0.018600  0.000000  0.000000  0.000000  1.324766
-   46  ILE   HD12  HC    0.018600  0.000000  0.000000  0.000000  1.324766
-   47  ILE   HD13  HC    0.018600  0.000000  0.000000  0.000000  1.324766
-   48  ILE   C     C     0.597300  0.597300 -0.016600  2.000000  1.699835
-   49  ILE   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-   50  ARG   N     N    -0.347900 -0.073200  0.416400  1.950000  1.624999
-   51  ARG   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-   52  ARG   CA    CT   -0.263700 -0.107700  0.617900  2.250000  1.699835
-   53  ARG   HA    H1    0.156000  0.000000  0.000000  0.000000  1.235677
-   54  ARG   CB    CT   -0.000700  0.064700  0.053000  2.250000  1.699835
-   55  ARG   HB2   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-   56  ARG   HB3   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-   57  ARG   CG    CT    0.039000  0.096000  0.346700  2.250000  1.699835
-   58  ARG   HG2   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-   59  ARG   HG3   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-   60  ARG   CD    CT    0.048600  0.186000  0.098100  2.250000  1.699835
-   61  ARG   HD2   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-   62  ARG   HD3   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-   63  ARG   NE    N2   -0.529500 -0.183900  0.809700  2.500000  1.624999
-   64  ARG   HE    H     0.345600  0.000000  0.000000  0.000000  0.534539
-   65  ARG   CZ    CA    0.807600  0.807600  0.689500  1.850000  1.699835
-   66  ARG   NH1   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-   67  ARG   HH11  H     0.447800  0.000000  0.000000  0.000000  0.534539
-   68  ARG   HH12  H     0.447800  0.000000  0.000000  0.000000  0.534539
-   69  ARG   NH2   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-   70  ARG   HH21  H     0.447800  0.000000  0.000000  0.000000  0.534539
-   71  ARG   HH22  H     0.447800  0.000000  0.000000  0.000000  0.534539
-   72  ARG   C     C     0.734100  0.734100 -0.106800  2.000000  1.699835
-   73  ARG   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-   74  VAL   N     N    -0.415700 -0.143800  0.599700  1.950000  1.624999
-   75  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-   76  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
-   77  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
-   78  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
-   79  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
-   80  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-   81  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-   82  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-   83  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-   84  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-   85  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-   86  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-   87  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-   88  VAL   C     C     0.597300  0.597300 -0.105000  2.000000  1.699835
-   89  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-   90  PHE   N     N    -0.415700 -0.143800  0.548900  1.950000  1.624999
-   91  PHE   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-   92  PHE   CA    CT   -0.002400  0.095400  0.573600  2.250000  1.699835
-   93  PHE   HA    H1    0.097800  0.000000  0.000000  0.000000  1.235677
-   94  PHE   CB    CT   -0.034300  0.024700  0.131900  2.250000  1.699835
-   95  PHE   HB2   HC    0.029500  0.000000  0.000000  0.000000  1.324766
-   96  PHE   HB3   HC    0.029500  0.000000  0.000000  0.000000  1.324766
-   97  PHE   CG    CA    0.011800  0.011800  0.051300  1.750000  1.699835
-   98  PHE   CD1   CA   -0.125600  0.007400 -0.008200  2.150000  1.699835
-   99  PHE   HD1   HA    0.133000  0.000000  0.000000  0.000000  1.299821
-  100  PHE   CE1   CA   -0.170400 -0.027400  0.002500  2.150000  1.699835
-  101  PHE   HE1   HA    0.143000  0.000000  0.000000  0.000000  1.299821
-  102  PHE   CZ    CA   -0.107200  0.022500 -0.032300  2.150000  1.699835
-  103  PHE   HZ    HA    0.129700  0.000000  0.000000  0.000000  1.299821
-  104  PHE   CE2   CA   -0.170400 -0.027400  0.002500  2.150000  1.699835
-  105  PHE   HE2   HA    0.143000  0.000000  0.000000  0.000000  1.299821
-  106  PHE   CD2   CA   -0.125600  0.007400 -0.008200  2.150000  1.699835
-  107  PHE   HD2   HA    0.133000  0.000000  0.000000  0.000000  1.299821
-  108  PHE   C     C     0.597300  0.597300 -0.019000  2.000000  1.699835
-  109  PHE   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  110  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
-  111  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  112  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  113  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  114  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  115  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  116  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  117  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  118  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  119  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  120  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  121  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  122  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  123  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  124  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  125  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  126  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  127  LEU   C     C     0.597300  0.597300 -0.185000  2.000000  1.699835
-  128  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  129  PRO   N     N    -0.254800 -0.254800  0.477400  1.700000  1.624999
-  130  PRO   CD    CT    0.019200  0.097400 -0.095900  2.250000  1.699835
-  131  PRO   HD2   H1    0.039100  0.000000  0.000000  0.000000  1.235677
-  132  PRO   HD3   H1    0.039100  0.000000  0.000000  0.000000  1.235677
-  133  PRO   CG    CT    0.018900  0.061500  0.202500  2.250000  1.699835
-  134  PRO   HG2   HC    0.021300  0.000000  0.000000  0.000000  1.324766
-  135  PRO   HG3   HC    0.021300  0.000000  0.000000  0.000000  1.324766
-  136  PRO   CB    CT   -0.007000  0.043600  0.142600  2.250000  1.699835
-  137  PRO   HB2   HC    0.025300  0.000000  0.000000  0.000000  1.324766
-  138  PRO   HB3   HC    0.025300  0.000000  0.000000  0.000000  1.324766
-  139  PRO   CA    CT   -0.026600  0.037500  0.415900  2.250000  1.699835
-  140  PRO   HA    H1    0.064100  0.000000  0.000000  0.000000  1.235677
-  141  PRO   C     C     0.589600  0.589600 -0.091500  2.000000  1.699835
-  142  PRO   O     O    -0.574800 -0.574800  0.014800  1.570000  1.479961
-  143  ASN   N     N    -0.415700 -0.143800  0.564900  1.950000  1.624999
-  144  ASN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  145  ASN   CA    CT    0.014300  0.119100  0.527900  2.250000  1.699835
-  146  ASN   HA    H1    0.104800  0.000000  0.000000  0.000000  1.235677
-  147  ASN   CB    CT   -0.204100 -0.044700  0.787400  2.250000  1.699835
-  148  ASN   HB2   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  149  ASN   HB3   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  150  ASN   CG    C     0.713000  0.713000 -0.004700  2.000000  1.699835
-  151  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.570000  1.479961
-  152  ASN   ND2   N    -0.919100 -0.079900  0.633100  2.100000  1.624999
-  153  ASN   HD21  H     0.419600  0.000000  0.000000  0.000000  0.534539
-  154  ASN   HD22  H     0.419600  0.000000  0.000000  0.000000  0.534539
-  155  ASN   C     C     0.597300  0.597300  0.075300  2.000000  1.699835
-  156  ASN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  157  LYS   N     N    -0.347900 -0.073200  0.426700  1.950000  1.624999
-  158  LYS   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  159  LYS   CA    CT   -0.240000 -0.097400  0.626500  2.250000  1.699835
-  160  LYS   HA    H1    0.142600  0.000000  0.000000  0.000000  1.235677
-  161  LYS   CB    CT   -0.009400  0.063000  0.004900  2.250000  1.699835
-  162  LYS   HB2   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  163  LYS   HB3   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  164  LYS   CG    CT    0.018700  0.039300  0.178600  2.250000  1.699835
-  165  LYS   HG2   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  166  LYS   HG3   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  167  LYS   CD    CT   -0.047900  0.076300  0.328300  2.250000  1.699835
-  168  LYS   HD2   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  169  LYS   HD3   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  170  LYS   CE    CT   -0.014300  0.212700  0.923600  2.500000  1.699835
-  171  LYS   HE2   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  172  LYS   HE3   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  173  LYS   NZ    N3   -0.385400  0.634600  0.847300  2.500000  1.624999
-  174  LYS   HZ1   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  175  LYS   HZ2   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  176  LYS   HZ3   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  177  LYS   C     C     0.734100  0.734100 -0.096500  2.000000  1.699835
-  178  LYS   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  179  GLN   N     N    -0.415700 -0.143800  0.672200  1.950000  1.624999
-  180  GLN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  181  GLN   CA    CT   -0.003100  0.081900  0.566000  2.250000  1.699835
-  182  GLN   HA    H1    0.085000  0.000000  0.000000  0.000000  1.235677
-  183  GLN   CB    CT   -0.003600  0.030600  0.118400  2.250000  1.699835
-  184  GLN   HB2   HC    0.017100  0.000000  0.000000  0.000000  1.324766
-  185  GLN   HB3   HC    0.017100  0.000000  0.000000  0.000000  1.324766
-  186  GLN   CG    CT   -0.064500  0.005900  0.731600  2.250000  1.699835
-  187  GLN   HG2   HC    0.035200  0.000000  0.000000  0.000000  1.324766
-  188  GLN   HG3   HC    0.035200  0.000000  0.000000  0.000000  1.324766
-  189  GLN   CD    C     0.695100  0.695100  0.001900  2.000000  1.699835
-  190  GLN   OE1   O    -0.608600 -0.608600  0.086500  1.570000  1.479961
-  191  GLN   NE2   N    -0.940700 -0.090500  0.604600  2.100000  1.624999
-  192  GLN   HE21  H     0.425100  0.000000  0.000000  0.000000  0.534539
-  193  GLN   HE22  H     0.425100  0.000000  0.000000  0.000000  0.534539
-  194  GLN   C     C     0.597300  0.597300  0.038100  2.000000  1.699835
-  195  GLN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  196  ARG   N     N    -0.347900 -0.073200  0.416400  1.950000  1.624999
-  197  ARG   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  198  ARG   CA    CT   -0.263700 -0.107700  0.617900  2.250000  1.699835
-  199  ARG   HA    H1    0.156000  0.000000  0.000000  0.000000  1.235677
-  200  ARG   CB    CT   -0.000700  0.064700  0.053000  2.250000  1.699835
-  201  ARG   HB2   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  202  ARG   HB3   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  203  ARG   CG    CT    0.039000  0.096000  0.346700  2.250000  1.699835
-  204  ARG   HG2   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  205  ARG   HG3   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  206  ARG   CD    CT    0.048600  0.186000  0.098100  2.250000  1.699835
-  207  ARG   HD2   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  208  ARG   HD3   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  209  ARG   NE    N2   -0.529500 -0.183900  0.809700  2.500000  1.624999
-  210  ARG   HE    H     0.345600  0.000000  0.000000  0.000000  0.534539
-  211  ARG   CZ    CA    0.807600  0.807600  0.689500  1.850000  1.699835
-  212  ARG   NH1   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  213  ARG   HH11  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  214  ARG   HH12  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  215  ARG   NH2   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  216  ARG   HH21  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  217  ARG   HH22  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  218  ARG   C     C     0.734100  0.734100 -0.106800  2.000000  1.699835
-  219  ARG   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  220  THR   N     N    -0.415700 -0.143800  0.652100  1.950000  1.624999
-  221  THR   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  222  THR   CA    CT   -0.038900  0.061800  0.885000  2.250000  1.699835
-  223  THR   HA    H1    0.100700  0.000000  0.000000  0.000000  1.235677
-  224  THR   CB    CT    0.365400  0.369700  0.114400  2.250000  1.699835
-  225  THR   HB    H1    0.004300  0.000000  0.000000  0.000000  1.235677
-  226  THR   CG2   CT   -0.243800 -0.051200  0.318500  2.250000  1.699835
-  227  THR   HG21  HC    0.064200  0.000000  0.000000  0.000000  1.324766
-  228  THR   HG22  HC    0.064200  0.000000  0.000000  0.000000  1.324766
-  229  THR   HG23  HC    0.064200  0.000000  0.000000  0.000000  1.324766
-  230  THR   OG1   OH   -0.676100 -0.265900  0.103800  1.790000  1.533237
-  231  THR   HG1   HO    0.410200  0.000000  0.000000  0.000000  0.000000
-  232  THR   C     C     0.597300  0.597300 -0.052600  2.000000  1.699835
-  233  THR   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  234  VAL   N     N    -0.415700 -0.143800  0.462900  1.950000  1.624999
-  235  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  236  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
-  237  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
-  238  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
-  239  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
-  240  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  241  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  242  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  243  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  244  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  245  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  246  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  247  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  248  VAL   C     C     0.597300  0.597300 -0.105000  2.000000  1.699835
-  249  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  250  VAL   N     N    -0.415700 -0.143800  0.462900  1.950000  1.624999
-  251  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  252  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
-  253  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
-  254  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
-  255  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
-  256  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  257  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  258  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  259  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  260  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  261  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  262  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  263  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  264  VAL   C     C     0.597300  0.597300 -0.105000  2.000000  1.699835
-  265  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  266  ASN   N     N    -0.415700 -0.143800  0.572600  1.950000  1.624999
-  267  ASN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  268  ASN   CA    CT    0.014300  0.119100  0.527900  2.250000  1.699835
-  269  ASN   HA    H1    0.104800  0.000000  0.000000  0.000000  1.235677
-  270  ASN   CB    CT   -0.204100 -0.044700  0.787400  2.250000  1.699835
-  271  ASN   HB2   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  272  ASN   HB3   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  273  ASN   CG    C     0.713000  0.713000 -0.004700  2.000000  1.699835
-  274  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.570000  1.479961
-  275  ASN   ND2   N    -0.919100 -0.079900  0.633100  2.100000  1.624999
-  276  ASN   HD21  H     0.419600  0.000000  0.000000  0.000000  0.534539
-  277  ASN   HD22  H     0.419600  0.000000  0.000000  0.000000  0.534539
-  278  ASN   C     C     0.597300  0.597300  0.004700  2.000000  1.699835
-  279  ASN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  280  VAL   N     N    -0.415700 -0.143800  0.462900  1.950000  1.624999
-  281  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  282  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
-  283  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
-  284  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
-  285  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
-  286  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  287  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  288  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  289  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  290  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  291  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  292  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  293  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  294  VAL   C     C     0.597300  0.597300 -0.034400  2.000000  1.699835
-  295  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  296  ARG   N     N    -0.347900 -0.073200  0.416400  1.950000  1.624999
-  297  ARG   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  298  ARG   CA    CT   -0.263700 -0.107700  0.617900  2.250000  1.699835
-  299  ARG   HA    H1    0.156000  0.000000  0.000000  0.000000  1.235677
-  300  ARG   CB    CT   -0.000700  0.064700  0.053000  2.250000  1.699835
-  301  ARG   HB2   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  302  ARG   HB3   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  303  ARG   CG    CT    0.039000  0.096000  0.346700  2.250000  1.699835
-  304  ARG   HG2   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  305  ARG   HG3   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  306  ARG   CD    CT    0.048600  0.186000  0.098100  2.250000  1.699835
-  307  ARG   HD2   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  308  ARG   HD3   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  309  ARG   NE    N2   -0.529500 -0.183900  0.809700  2.500000  1.624999
-  310  ARG   HE    H     0.345600  0.000000  0.000000  0.000000  0.534539
-  311  ARG   CZ    CA    0.807600  0.807600  0.689500  1.850000  1.699835
-  312  ARG   NH1   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  313  ARG   HH11  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  314  ARG   HH12  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  315  ARG   NH2   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  316  ARG   HH21  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  317  ARG   HH22  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  318  ARG   C     C     0.734100  0.734100 -0.106800  2.000000  1.699835
-  319  ARG   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  320  ASN   N     N    -0.415700 -0.143800  0.709400  1.950000  1.624999
-  321  ASN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  322  ASN   CA    CT    0.014300  0.119100  0.527900  2.250000  1.699835
-  323  ASN   HA    H1    0.104800  0.000000  0.000000  0.000000  1.235677
-  324  ASN   CB    CT   -0.204100 -0.044700  0.787400  2.250000  1.699835
-  325  ASN   HB2   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  326  ASN   HB3   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  327  ASN   CG    C     0.713000  0.713000 -0.004700  2.000000  1.699835
-  328  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.570000  1.479961
-  329  ASN   ND2   N    -0.919100 -0.079900  0.633100  2.100000  1.624999
-  330  ASN   HD21  H     0.419600  0.000000  0.000000  0.000000  0.534539
-  331  ASN   HD22  H     0.419600  0.000000  0.000000  0.000000  0.534539
-  332  ASN   C     C     0.597300  0.597300  0.004700  2.000000  1.699835
-  333  ASN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  334  GLY   N     N    -0.415700 -0.143800  0.567900  1.950000  1.624999
-  335  GLY   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  336  GLY   CA    CT   -0.025200  0.114400  0.567900  2.250000  1.699835
-  337  GLY   HA2   H1    0.069800  0.000000  0.000000  0.000000  1.235677
-  338  GLY   HA3   H1    0.069800  0.000000  0.000000  0.000000  1.235677
-  339  GLY   C     C     0.597300  0.597300 -0.000000  2.000000  1.699835
-  340  GLY   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  341  MET   N     N    -0.415700 -0.143800  0.517800  1.950000  1.624999
-  342  MET   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  343  MET   CA    CT   -0.023700  0.064300  0.600200  2.250000  1.699835
-  344  MET   HA    H1    0.088000  0.000000  0.000000  0.000000  1.235677
-  345  MET   CB    CT    0.034200  0.082400  0.236500  2.250000  1.699835
-  346  MET   HB2   HC    0.024100  0.000000  0.000000  0.000000  1.324766
-  347  MET   HB3   HC    0.024100  0.000000  0.000000  0.000000  1.324766
-  348  MET   CG    CT    0.001800  0.089800 -0.101500  2.250000  1.699835
-  349  MET   HG2   H1    0.044000  0.000000  0.000000  0.000000  1.235677
-  350  MET   HG3   H1    0.044000  0.000000  0.000000  0.000000  1.235677
-  351  MET   SD    S    -0.273700 -0.273700 -0.032300  2.000000  1.781797
-  352  MET   CE    CT   -0.053600  0.151600 -0.122100  2.250000  1.699835
-  353  MET   HE1   H1    0.068400  0.000000  0.000000  0.000000  1.235677
-  354  MET   HE2   H1    0.068400  0.000000  0.000000  0.000000  1.235677
-  355  MET   HE3   H1    0.068400  0.000000  0.000000  0.000000  1.235677
-  356  MET   C     C     0.597300  0.597300 -0.050100  2.000000  1.699835
-  357  MET   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  358  SER   N     N    -0.415700 -0.143800  0.512900  1.950000  1.624999
-  359  SER   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  360  SER   CA    CT   -0.024900  0.059400  0.795000  2.250000  1.699835
-  361  SER   HA    H1    0.084300  0.000000  0.000000  0.000000  1.235677
-  362  SER   CB    CT    0.211700  0.282100  0.114400  2.250000  1.699835
-  363  SER   HB2   H1    0.035200  0.000000  0.000000  0.000000  1.235677
-  364  SER   HB3   H1    0.035200  0.000000  0.000000  0.000000  1.235677
-  365  SER   OG    OH   -0.654600 -0.227100  0.055000  1.790000  1.533237
-  366  SER   HG    HO    0.427500  0.000000  0.000000  0.000000  0.000000
-  367  SER   C     C     0.597300  0.597300 -0.055000  2.000000  1.699835
-  368  SER   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  369  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
-  370  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  371  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  372  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  373  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  374  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  375  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  376  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  377  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  378  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  379  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  380  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  381  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  382  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  383  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  384  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  385  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  386  LEU   C     C     0.597300  0.597300 -0.003400  2.000000  1.699835
-  387  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  388  HIP   N     N    -0.347900 -0.073200  0.509900  1.950000  1.624999
-  389  HIP   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  390  HIP   CA    CT   -0.135400 -0.014200  0.767300  2.250000  1.699835
-  391  HIP   HA    H1    0.121200  0.000000  0.000000  0.000000  1.235677
-  392  HIP   CB    CT   -0.041400  0.120600  0.105200  2.250000  1.699835
-  393  HIP   HB2   HC    0.081000  0.000000  0.000000  0.000000  1.324766
-  394  HIP   HB3   HC    0.081000  0.000000  0.000000  0.000000  1.324766
-  395  HIP   CG    CC   -0.001200 -0.001200  0.472300  1.750000  1.699835
-  396  HIP   ND1   NA   -0.151300  0.235300  0.485200  2.650000  1.624999
-  397  HIP   HD1   H     0.386600  0.000000  0.000000  0.000000  0.534539
-  398  HIP   CE1   CR   -0.017000  0.251100  0.705700  2.650000  1.699835
-  399  HIP   HE1   H5    0.268100  0.000000  0.000000  0.000000  1.210731
-  400  HIP   NE2   NA   -0.171800  0.219300  0.588000  2.650000  1.624999
-  401  HIP   HE2   H     0.391100  0.000000  0.000000  0.000000  0.534539
-  402  HIP   CD2   CW   -0.114100  0.117600  0.335700  2.650000  1.699835
-  403  HIP   HD2   H4    0.231700  0.000000  0.000000  0.000000  1.255276
-  404  HIP   C     C     0.734100  0.734100 -0.092200  2.000000  1.699835
-  405  HIP   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  406  ASP   N     N    -0.516300 -0.222700  0.637500  1.950000  1.624999
-  407  ASP   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
-  408  ASP   CA    CT    0.038100  0.126100  0.385300  2.250000  1.699835
-  409  ASP   HA    H1    0.088000  0.000000  0.000000  0.000000  1.235677
-  410  ASP   CB    CT   -0.030300 -0.054700  0.870800  2.250000  1.699835
-  411  ASP   HB2   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
-  412  ASP   HB3   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
-  413  ASP   CG    C     0.799400  0.799400 -0.858100  1.650000  1.699835
-  414  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
-  415  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
-  416  ASP   C     C     0.536600  0.536600 -0.063000  2.000000  1.699835
-  417  ASP   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
-  418  CYS   N     N    -0.415700 -0.143800  0.526500  1.950000  1.624999
-  419  CYS   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  420  CYS   CA    CT    0.021300  0.133700  0.686500  2.250000  1.699835
-  421  CYS   HA    H1    0.112400  0.000000  0.000000  0.000000  1.235677
-  422  CYS   CB    CT   -0.123100  0.099300  0.114400  2.250000  1.699835
-  423  CYS   HB2   H1    0.111200  0.000000  0.000000  0.000000  1.235677
-  424  CYS   HB3   H1    0.111200  0.000000  0.000000  0.000000  1.235677
-  425  CYS   SG    SH   -0.311900 -0.118600 -0.019300  2.300000  1.781797
-  426  CYS   HG    HS    0.193300  0.000000  0.000000  0.000000  0.534539
-  427  CYS   C     C     0.597300  0.597300  0.019300  2.000000  1.699835
-  428  CYS   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  429  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
-  430  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  431  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  432  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  433  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  434  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  435  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  436  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  437  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  438  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  439  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  440  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  441  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  442  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  443  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  444  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  445  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  446  LEU   C     C     0.597300  0.597300 -0.074000  2.000000  1.699835
-  447  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  448  MET   N     N    -0.415700 -0.143800  0.517800  1.950000  1.624999
-  449  MET   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  450  MET   CA    CT   -0.023700  0.064300  0.600200  2.250000  1.699835
-  451  MET   HA    H1    0.088000  0.000000  0.000000  0.000000  1.235677
-  452  MET   CB    CT    0.034200  0.082400  0.236500  2.250000  1.699835
-  453  MET   HB2   HC    0.024100  0.000000  0.000000  0.000000  1.324766
-  454  MET   HB3   HC    0.024100  0.000000  0.000000  0.000000  1.324766
-  455  MET   CG    CT    0.001800  0.089800 -0.101500  2.250000  1.699835
-  456  MET   HG2   H1    0.044000  0.000000  0.000000  0.000000  1.235677
-  457  MET   HG3   H1    0.044000  0.000000  0.000000  0.000000  1.235677
-  458  MET   SD    S    -0.273700 -0.273700 -0.032300  2.000000  1.781797
-  459  MET   CE    CT   -0.053600  0.151600 -0.122100  2.250000  1.699835
-  460  MET   HE1   H1    0.068400  0.000000  0.000000  0.000000  1.235677
-  461  MET   HE2   H1    0.068400  0.000000  0.000000  0.000000  1.235677
-  462  MET   HE3   H1    0.068400  0.000000  0.000000  0.000000  1.235677
-  463  MET   C     C     0.597300  0.597300  0.020500  2.000000  1.699835
-  464  MET   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  465  LYS   N     N    -0.347900 -0.073200  0.426700  1.950000  1.624999
-  466  LYS   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  467  LYS   CA    CT   -0.240000 -0.097400  0.626500  2.250000  1.699835
-  468  LYS   HA    H1    0.142600  0.000000  0.000000  0.000000  1.235677
-  469  LYS   CB    CT   -0.009400  0.063000  0.004900  2.250000  1.699835
-  470  LYS   HB2   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  471  LYS   HB3   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  472  LYS   CG    CT    0.018700  0.039300  0.178600  2.250000  1.699835
-  473  LYS   HG2   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  474  LYS   HG3   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  475  LYS   CD    CT   -0.047900  0.076300  0.328300  2.250000  1.699835
-  476  LYS   HD2   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  477  LYS   HD3   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  478  LYS   CE    CT   -0.014300  0.212700  0.923600  2.500000  1.699835
-  479  LYS   HE2   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  480  LYS   HE3   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  481  LYS   NZ    N3   -0.385400  0.634600  0.847300  2.500000  1.624999
-  482  LYS   HZ1   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  483  LYS   HZ2   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  484  LYS   HZ3   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  485  LYS   C     C     0.734100  0.734100 -0.096500  2.000000  1.699835
-  486  LYS   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  487  ALA   N     N    -0.415700 -0.143800  0.706300  1.950000  1.624999
-  488  ALA   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  489  ALA   CA    CT    0.033700  0.116000  0.567900  2.250000  1.699835
-  490  ALA   HA    H1    0.082300  0.000000  0.000000  0.000000  1.235677
-  491  ALA   CB    CT   -0.182500 -0.001600  0.114400  2.250000  1.699835
-  492  ALA   HB1   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  493  ALA   HB2   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  494  ALA   HB3   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  495  ALA   C     C     0.597300  0.597300  0.001600  2.000000  1.699835
-  496  ALA   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  497  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
-  498  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  499  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  500  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  501  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  502  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  503  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  504  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  505  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  506  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  507  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  508  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  509  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  510  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  511  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  512  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  513  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  514  LEU   C     C     0.597300  0.597300 -0.003400  2.000000  1.699835
-  515  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  516  LYS   N     N    -0.347900 -0.073200  0.426700  1.950000  1.624999
-  517  LYS   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  518  LYS   CA    CT   -0.240000 -0.097400  0.626500  2.250000  1.699835
-  519  LYS   HA    H1    0.142600  0.000000  0.000000  0.000000  1.235677
-  520  LYS   CB    CT   -0.009400  0.063000  0.004900  2.250000  1.699835
-  521  LYS   HB2   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  522  LYS   HB3   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  523  LYS   CG    CT    0.018700  0.039300  0.178600  2.250000  1.699835
-  524  LYS   HG2   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  525  LYS   HG3   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  526  LYS   CD    CT   -0.047900  0.076300  0.328300  2.250000  1.699835
-  527  LYS   HD2   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  528  LYS   HD3   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  529  LYS   CE    CT   -0.014300  0.212700  0.923600  2.500000  1.699835
-  530  LYS   HE2   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  531  LYS   HE3   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  532  LYS   NZ    N3   -0.385400  0.634600  0.847300  2.500000  1.624999
-  533  LYS   HZ1   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  534  LYS   HZ2   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  535  LYS   HZ3   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  536  LYS   C     C     0.734100  0.734100 -0.096500  2.000000  1.699835
-  537  LYS   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  538  VAL   N     N    -0.415700 -0.143800  0.599700  1.950000  1.624999
-  539  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  540  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
-  541  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
-  542  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
-  543  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
-  544  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  545  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  546  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  547  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  548  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  549  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  550  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  551  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  552  VAL   C     C     0.597300  0.597300 -0.034400  2.000000  1.699835
-  553  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  554  ARG   N     N    -0.347900 -0.073200  0.416400  1.950000  1.624999
-  555  ARG   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  556  ARG   CA    CT   -0.263700 -0.107700  0.617900  2.250000  1.699835
-  557  ARG   HA    H1    0.156000  0.000000  0.000000  0.000000  1.235677
-  558  ARG   CB    CT   -0.000700  0.064700  0.053000  2.250000  1.699835
-  559  ARG   HB2   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  560  ARG   HB3   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  561  ARG   CG    CT    0.039000  0.096000  0.346700  2.250000  1.699835
-  562  ARG   HG2   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  563  ARG   HG3   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  564  ARG   CD    CT    0.048600  0.186000  0.098100  2.250000  1.699835
-  565  ARG   HD2   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  566  ARG   HD3   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  567  ARG   NE    N2   -0.529500 -0.183900  0.809700  2.500000  1.624999
-  568  ARG   HE    H     0.345600  0.000000  0.000000  0.000000  0.534539
-  569  ARG   CZ    CA    0.807600  0.807600  0.689500  1.850000  1.699835
-  570  ARG   NH1   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  571  ARG   HH11  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  572  ARG   HH12  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  573  ARG   NH2   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  574  ARG   HH21  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  575  ARG   HH22  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  576  ARG   C     C     0.734100  0.734100 -0.106800  2.000000  1.699835
-  577  ARG   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  578  GLY   N     N    -0.415700 -0.143800  0.704700  1.950000  1.624999
-  579  GLY   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  580  GLY   CA    CT   -0.025200  0.114400  0.567900  2.250000  1.699835
-  581  GLY   HA2   H1    0.069800  0.000000  0.000000  0.000000  1.235677
-  582  GLY   HA3   H1    0.069800  0.000000  0.000000  0.000000  1.235677
-  583  GLY   C     C     0.597300  0.597300 -0.000000  2.000000  1.699835
-  584  GLY   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  585  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
-  586  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  587  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  588  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  589  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  590  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  591  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  592  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  593  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  594  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  595  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  596  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  597  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  598  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  599  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  600  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  601  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  602  LEU   C     C     0.597300  0.597300 -0.074000  2.000000  1.699835
-  603  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  604  GLN   N     N    -0.415700 -0.143800  0.535400  1.950000  1.624999
-  605  GLN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  606  GLN   CA    CT   -0.003100  0.081900  0.566000  2.250000  1.699835
-  607  GLN   HA    H1    0.085000  0.000000  0.000000  0.000000  1.235677
-  608  GLN   CB    CT   -0.003600  0.030600  0.118400  2.250000  1.699835
-  609  GLN   HB2   HC    0.017100  0.000000  0.000000  0.000000  1.324766
-  610  GLN   HB3   HC    0.017100  0.000000  0.000000  0.000000  1.324766
-  611  GLN   CG    CT   -0.064500  0.005900  0.731600  2.250000  1.699835
-  612  GLN   HG2   HC    0.035200  0.000000  0.000000  0.000000  1.324766
-  613  GLN   HG3   HC    0.035200  0.000000  0.000000  0.000000  1.324766
-  614  GLN   CD    C     0.695100  0.695100  0.001900  2.000000  1.699835
-  615  GLN   OE1   O    -0.608600 -0.608600  0.086500  1.570000  1.479961
-  616  GLN   NE2   N    -0.940700 -0.090500  0.604600  2.100000  1.624999
-  617  GLN   HE21  H     0.425100  0.000000  0.000000  0.000000  0.534539
-  618  GLN   HE22  H     0.425100  0.000000  0.000000  0.000000  0.534539
-  619  GLN   C     C     0.597300  0.597300 -0.143500  2.000000  1.699835
-  620  GLN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  621  PRO   N     N    -0.254800 -0.254800  0.477400  1.700000  1.624999
-  622  PRO   CD    CT    0.019200  0.097400 -0.095900  2.250000  1.699835
-  623  PRO   HD2   H1    0.039100  0.000000  0.000000  0.000000  1.235677
-  624  PRO   HD3   H1    0.039100  0.000000  0.000000  0.000000  1.235677
-  625  PRO   CG    CT    0.018900  0.061500  0.202500  2.250000  1.699835
-  626  PRO   HG2   HC    0.021300  0.000000  0.000000  0.000000  1.324766
-  627  PRO   HG3   HC    0.021300  0.000000  0.000000  0.000000  1.324766
-  628  PRO   CB    CT   -0.007000  0.043600  0.142600  2.250000  1.699835
-  629  PRO   HB2   HC    0.025300  0.000000  0.000000  0.000000  1.324766
-  630  PRO   HB3   HC    0.025300  0.000000  0.000000  0.000000  1.324766
-  631  PRO   CA    CT   -0.026600  0.037500  0.415900  2.250000  1.699835
-  632  PRO   HA    H1    0.064100  0.000000  0.000000  0.000000  1.235677
-  633  PRO   C     C     0.589600  0.589600 -0.170400  2.000000  1.699835
-  634  PRO   O     O    -0.574800 -0.574800  0.014800  1.570000  1.479961
-  635  GLU   N     N    -0.516300 -0.222700  0.517100  1.950000  1.624999
-  636  GLU   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
-  637  GLU   CA    CT    0.039700  0.150200  0.485500  2.250000  1.699835
-  638  GLU   HA    H1    0.110500  0.000000  0.000000  0.000000  1.235677
-  639  GLU   CB    CT    0.056000  0.021400  0.100200  2.250000  1.699835
-  640  GLU   HB2   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
-  641  GLU   HB3   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
-  642  GLU   CG    CT    0.013600 -0.071400  0.755400  2.250000  1.699835
-  643  GLU   HG2   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
-  644  GLU   HG3   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
-  645  GLU   CD    C     0.805400  0.805400 -0.903600  1.650000  1.699835
-  646  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
-  647  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
-  648  GLU   C     C     0.536600  0.536600 -0.038900  2.000000  1.699835
-  649  GLU   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
-  650  CYS   N     N    -0.415700 -0.143800  0.526500  1.950000  1.624999
-  651  CYS   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  652  CYS   CA    CT    0.021300  0.133700  0.686500  2.250000  1.699835
-  653  CYS   HA    H1    0.112400  0.000000  0.000000  0.000000  1.235677
-  654  CYS   CB    CT   -0.123100  0.099300  0.114400  2.250000  1.699835
-  655  CYS   HB2   H1    0.111200  0.000000  0.000000  0.000000  1.235677
-  656  CYS   HB3   H1    0.111200  0.000000  0.000000  0.000000  1.235677
-  657  CYS   SG    SH   -0.311900 -0.118600 -0.019300  2.300000  1.781797
-  658  CYS   HG    HS    0.193300  0.000000  0.000000  0.000000  0.534539
-  659  CYS   C     C     0.597300  0.597300  0.019300  2.000000  1.699835
-  660  CYS   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  661  CYS   N     N    -0.415700 -0.143800  0.587200  1.950000  1.624999
-  662  CYS   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  663  CYS   CA    CT    0.021300  0.133700  0.686500  2.250000  1.699835
-  664  CYS   HA    H1    0.112400  0.000000  0.000000  0.000000  1.235677
-  665  CYS   CB    CT   -0.123100  0.099300  0.114400  2.250000  1.699835
-  666  CYS   HB2   H1    0.111200  0.000000  0.000000  0.000000  1.235677
-  667  CYS   HB3   H1    0.111200  0.000000  0.000000  0.000000  1.235677
-  668  CYS   SG    SH   -0.311900 -0.118600 -0.019300  2.300000  1.781797
-  669  CYS   HG    HS    0.193300  0.000000  0.000000  0.000000  0.534539
-  670  CYS   C     C     0.597300  0.597300  0.019300  2.000000  1.699835
-  671  CYS   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  672  ALA   N     N    -0.415700 -0.143800  0.569500  1.950000  1.624999
-  673  ALA   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  674  ALA   CA    CT    0.033700  0.116000  0.567900  2.250000  1.699835
-  675  ALA   HA    H1    0.082300  0.000000  0.000000  0.000000  1.235677
-  676  ALA   CB    CT   -0.182500 -0.001600  0.114400  2.250000  1.699835
-  677  ALA   HB1   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  678  ALA   HB2   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  679  ALA   HB3   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  680  ALA   C     C     0.597300  0.597300  0.001600  2.000000  1.699835
-  681  ALA   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  682  VAL   N     N    -0.415700 -0.143800  0.462900  1.950000  1.624999
-  683  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  684  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
-  685  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
-  686  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
-  687  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
-  688  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  689  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  690  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  691  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  692  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
-  693  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  694  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  695  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
-  696  VAL   C     C     0.597300  0.597300 -0.105000  2.000000  1.699835
-  697  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  698  PHE   N     N    -0.415700 -0.143800  0.548900  1.950000  1.624999
-  699  PHE   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  700  PHE   CA    CT   -0.002400  0.095400  0.573600  2.250000  1.699835
-  701  PHE   HA    H1    0.097800  0.000000  0.000000  0.000000  1.235677
-  702  PHE   CB    CT   -0.034300  0.024700  0.131900  2.250000  1.699835
-  703  PHE   HB2   HC    0.029500  0.000000  0.000000  0.000000  1.324766
-  704  PHE   HB3   HC    0.029500  0.000000  0.000000  0.000000  1.324766
-  705  PHE   CG    CA    0.011800  0.011800  0.051300  1.750000  1.699835
-  706  PHE   CD1   CA   -0.125600  0.007400 -0.008200  2.150000  1.699835
-  707  PHE   HD1   HA    0.133000  0.000000  0.000000  0.000000  1.299821
-  708  PHE   CE1   CA   -0.170400 -0.027400  0.002500  2.150000  1.699835
-  709  PHE   HE1   HA    0.143000  0.000000  0.000000  0.000000  1.299821
-  710  PHE   CZ    CA   -0.107200  0.022500 -0.032300  2.150000  1.699835
-  711  PHE   HZ    HA    0.129700  0.000000  0.000000  0.000000  1.299821
-  712  PHE   CE2   CA   -0.170400 -0.027400  0.002500  2.150000  1.699835
-  713  PHE   HE2   HA    0.143000  0.000000  0.000000  0.000000  1.299821
-  714  PHE   CD2   CA   -0.125600  0.007400 -0.008200  2.150000  1.699835
-  715  PHE   HD2   HA    0.133000  0.000000  0.000000  0.000000  1.299821
-  716  PHE   C     C     0.597300  0.597300  0.051600  2.000000  1.699835
-  717  PHE   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  718  ARG   N     N    -0.347900 -0.073200  0.416400  1.950000  1.624999
-  719  ARG   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  720  ARG   CA    CT   -0.263700 -0.107700  0.617900  2.250000  1.699835
-  721  ARG   HA    H1    0.156000  0.000000  0.000000  0.000000  1.235677
-  722  ARG   CB    CT   -0.000700  0.064700  0.053000  2.250000  1.699835
-  723  ARG   HB2   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  724  ARG   HB3   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  725  ARG   CG    CT    0.039000  0.096000  0.346700  2.250000  1.699835
-  726  ARG   HG2   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  727  ARG   HG3   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  728  ARG   CD    CT    0.048600  0.186000  0.098100  2.250000  1.699835
-  729  ARG   HD2   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  730  ARG   HD3   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  731  ARG   NE    N2   -0.529500 -0.183900  0.809700  2.500000  1.624999
-  732  ARG   HE    H     0.345600  0.000000  0.000000  0.000000  0.534539
-  733  ARG   CZ    CA    0.807600  0.807600  0.689500  1.850000  1.699835
-  734  ARG   NH1   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  735  ARG   HH11  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  736  ARG   HH12  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  737  ARG   NH2   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  738  ARG   HH21  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  739  ARG   HH22  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  740  ARG   C     C     0.734100  0.734100 -0.106800  2.000000  1.699835
-  741  ARG   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  742  LEU   N     N    -0.415700 -0.143800  0.630700  1.950000  1.624999
-  743  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  744  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  745  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  746  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  747  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  748  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  749  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  750  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  751  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  752  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  753  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  754  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  755  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  756  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  757  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  758  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  759  LEU   C     C     0.597300  0.597300 -0.074000  2.000000  1.699835
-  760  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  761  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
-  762  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  763  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  764  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  765  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  766  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  767  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  768  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  769  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  770  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  771  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  772  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  773  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  774  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  775  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  776  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  777  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  778  LEU   C     C     0.597300  0.597300 -0.074000  2.000000  1.699835
-  779  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  780  HID   N     N    -0.415700 -0.143800  0.560400  1.950000  1.624999
-  781  HID   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  782  HID   CA    CT    0.018800  0.106900  0.594600  2.250000  1.699835
-  783  HID   HA    H1    0.088100  0.000000  0.000000  0.000000  1.235677
-  784  HID   CB    CT   -0.046200  0.034200  0.114500  2.250000  1.699835
-  785  HID   HB2   HC    0.040200  0.000000  0.000000  0.000000  1.324766
-  786  HID   HB3   HC    0.040200  0.000000  0.000000  0.000000  1.324766
-  787  HID   CG    CC   -0.026600 -0.026600  0.235300  1.750000  1.699835
-  788  HID   ND1   NA   -0.381100 -0.016200  0.302100  2.100000  1.624999
-  789  HID   HD1   H     0.364900  0.000000  0.000000  0.000000  0.534539
-  790  HID   CE1   CR    0.205700  0.344900 -0.244000  2.150000  1.699835
-  791  HID   HE1   H5    0.139200  0.000000  0.000000  0.000000  1.210731
-  792  HID   NE2   NB   -0.572700 -0.572700  0.016100  1.700000  1.624999
-  793  HID   CD2   CV    0.129200  0.243900 -0.355400  2.150000  1.699835
-  794  HID   HD2   H4    0.114700  0.000000  0.000000  0.000000  1.255276
-  795  HID   C     C     0.597300  0.597300 -0.086400  2.000000  1.699835
-  796  HID   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  797  GLU   N     N    -0.516300 -0.222700  0.524800  1.950000  1.624999
-  798  GLU   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
-  799  GLU   CA    CT    0.039700  0.150200  0.485500  2.250000  1.699835
-  800  GLU   HA    H1    0.110500  0.000000  0.000000  0.000000  1.235677
-  801  GLU   CB    CT    0.056000  0.021400  0.100200  2.250000  1.699835
-  802  GLU   HB2   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
-  803  GLU   HB3   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
-  804  GLU   CG    CT    0.013600 -0.071400  0.755400  2.250000  1.699835
-  805  GLU   HG2   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
-  806  GLU   HG3   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
-  807  GLU   CD    C     0.805400  0.805400 -0.903600  1.650000  1.699835
-  808  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
-  809  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
-  810  GLU   C     C     0.536600  0.536600  0.031700  2.000000  1.699835
-  811  GLU   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
-  812  HIP   N     N    -0.347900 -0.073200  0.449200  1.950000  1.624999
-  813  HIP   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  814  HIP   CA    CT   -0.135400 -0.014200  0.767300  2.250000  1.699835
-  815  HIP   HA    H1    0.121200  0.000000  0.000000  0.000000  1.235677
-  816  HIP   CB    CT   -0.041400  0.120600  0.105200  2.250000  1.699835
-  817  HIP   HB2   HC    0.081000  0.000000  0.000000  0.000000  1.324766
-  818  HIP   HB3   HC    0.081000  0.000000  0.000000  0.000000  1.324766
-  819  HIP   CG    CC   -0.001200 -0.001200  0.472300  1.750000  1.699835
-  820  HIP   ND1   NA   -0.151300  0.235300  0.485200  2.650000  1.624999
-  821  HIP   HD1   H     0.386600  0.000000  0.000000  0.000000  0.534539
-  822  HIP   CE1   CR   -0.017000  0.251100  0.705700  2.650000  1.699835
-  823  HIP   HE1   H5    0.268100  0.000000  0.000000  0.000000  1.210731
-  824  HIP   NE2   NA   -0.171800  0.219300  0.588000  2.650000  1.624999
-  825  HIP   HE2   H     0.391100  0.000000  0.000000  0.000000  0.534539
-  826  HIP   CD2   CW   -0.114100  0.117600  0.335700  2.650000  1.699835
-  827  HIP   HD2   H4    0.231700  0.000000  0.000000  0.000000  1.255276
-  828  HIP   C     C     0.734100  0.734100  0.057300  2.000000  1.699835
-  829  HIP   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  830  LYS   N     N    -0.347900 -0.073200  0.563500  1.950000  1.624999
-  831  LYS   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  832  LYS   CA    CT   -0.240000 -0.097400  0.626500  2.250000  1.699835
-  833  LYS   HA    H1    0.142600  0.000000  0.000000  0.000000  1.235677
-  834  LYS   CB    CT   -0.009400  0.063000  0.004900  2.250000  1.699835
-  835  LYS   HB2   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  836  LYS   HB3   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  837  LYS   CG    CT    0.018700  0.039300  0.178600  2.250000  1.699835
-  838  LYS   HG2   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  839  LYS   HG3   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  840  LYS   CD    CT   -0.047900  0.076300  0.328300  2.250000  1.699835
-  841  LYS   HD2   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  842  LYS   HD3   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  843  LYS   CE    CT   -0.014300  0.212700  0.923600  2.500000  1.699835
-  844  LYS   HE2   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  845  LYS   HE3   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  846  LYS   NZ    N3   -0.385400  0.634600  0.847300  2.500000  1.624999
-  847  LYS   HZ1   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  848  LYS   HZ2   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  849  LYS   HZ3   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  850  LYS   C     C     0.734100  0.734100 -0.096500  2.000000  1.699835
-  851  LYS   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  852  GLY   N     N    -0.415700 -0.143800  0.704700  1.950000  1.624999
-  853  GLY   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  854  GLY   CA    CT   -0.025200  0.114400  0.567900  2.250000  1.699835
-  855  GLY   HA2   H1    0.069800  0.000000  0.000000  0.000000  1.235677
-  856  GLY   HA3   H1    0.069800  0.000000  0.000000  0.000000  1.235677
-  857  GLY   C     C     0.597300  0.597300  0.070600  2.000000  1.699835
-  858  GLY   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  859  LYS   N     N    -0.347900 -0.073200  0.426700  1.950000  1.624999
-  860  LYS   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  861  LYS   CA    CT   -0.240000 -0.097400  0.626500  2.250000  1.699835
-  862  LYS   HA    H1    0.142600  0.000000  0.000000  0.000000  1.235677
-  863  LYS   CB    CT   -0.009400  0.063000  0.004900  2.250000  1.699835
-  864  LYS   HB2   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  865  LYS   HB3   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  866  LYS   CG    CT    0.018700  0.039300  0.178600  2.250000  1.699835
-  867  LYS   HG2   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  868  LYS   HG3   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  869  LYS   CD    CT   -0.047900  0.076300  0.328300  2.250000  1.699835
-  870  LYS   HD2   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  871  LYS   HD3   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  872  LYS   CE    CT   -0.014300  0.212700  0.923600  2.500000  1.699835
-  873  LYS   HE2   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  874  LYS   HE3   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  875  LYS   NZ    N3   -0.385400  0.634600  0.847300  2.500000  1.624999
-  876  LYS   HZ1   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  877  LYS   HZ2   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  878  LYS   HZ3   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  879  LYS   C     C     0.734100  0.734100 -0.025900  2.000000  1.699835
-  880  LYS   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  881  LYS   N     N    -0.347900 -0.073200  0.563500  1.950000  1.624999
-  882  LYS   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  883  LYS   CA    CT   -0.240000 -0.097400  0.626500  2.250000  1.699835
-  884  LYS   HA    H1    0.142600  0.000000  0.000000  0.000000  1.235677
-  885  LYS   CB    CT   -0.009400  0.063000  0.004900  2.250000  1.699835
-  886  LYS   HB2   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  887  LYS   HB3   HC    0.036200  0.000000  0.000000  0.000000  1.324766
-  888  LYS   CG    CT    0.018700  0.039300  0.178600  2.250000  1.699835
-  889  LYS   HG2   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  890  LYS   HG3   HC    0.010300  0.000000  0.000000  0.000000  1.324766
-  891  LYS   CD    CT   -0.047900  0.076300  0.328300  2.250000  1.699835
-  892  LYS   HD2   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  893  LYS   HD3   HC    0.062100  0.000000  0.000000  0.000000  1.324766
-  894  LYS   CE    CT   -0.014300  0.212700  0.923600  2.500000  1.699835
-  895  LYS   HE2   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  896  LYS   HE3   HP    0.113500  0.000000  0.000000  0.000000  0.979989
-  897  LYS   NZ    N3   -0.385400  0.634600  0.847300  2.500000  1.624999
-  898  LYS   HZ1   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  899  LYS   HZ2   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  900  LYS   HZ3   H     0.340000  0.000000  0.000000  0.000000  0.534539
-  901  LYS   C     C     0.734100  0.734100 -0.096500  2.000000  1.699835
-  902  LYS   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  903  ALA   N     N    -0.415700 -0.143800  0.706300  1.950000  1.624999
-  904  ALA   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  905  ALA   CA    CT    0.033700  0.116000  0.567900  2.250000  1.699835
-  906  ALA   HA    H1    0.082300  0.000000  0.000000  0.000000  1.235677
-  907  ALA   CB    CT   -0.182500 -0.001600  0.114400  2.250000  1.699835
-  908  ALA   HB1   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  909  ALA   HB2   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  910  ALA   HB3   HC    0.060300  0.000000  0.000000  0.000000  1.324766
-  911  ALA   C     C     0.597300  0.597300  0.072200  2.000000  1.699835
-  912  ALA   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  913  ARG   N     N    -0.347900 -0.073200  0.416400  1.950000  1.624999
-  914  ARG   H     H     0.274700  0.000000  0.000000  0.000000  0.534539
-  915  ARG   CA    CT   -0.263700 -0.107700  0.617900  2.250000  1.699835
-  916  ARG   HA    H1    0.156000  0.000000  0.000000  0.000000  1.235677
-  917  ARG   CB    CT   -0.000700  0.064700  0.053000  2.250000  1.699835
-  918  ARG   HB2   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  919  ARG   HB3   HC    0.032700  0.000000  0.000000  0.000000  1.324766
-  920  ARG   CG    CT    0.039000  0.096000  0.346700  2.250000  1.699835
-  921  ARG   HG2   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  922  ARG   HG3   HC    0.028500  0.000000  0.000000  0.000000  1.324766
-  923  ARG   CD    CT    0.048600  0.186000  0.098100  2.250000  1.699835
-  924  ARG   HD2   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  925  ARG   HD3   H1    0.068700  0.000000  0.000000  0.000000  1.235677
-  926  ARG   NE    N2   -0.529500 -0.183900  0.809700  2.500000  1.624999
-  927  ARG   HE    H     0.345600  0.000000  0.000000  0.000000  0.534539
-  928  ARG   CZ    CA    0.807600  0.807600  0.689500  1.850000  1.699835
-  929  ARG   NH1   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  930  ARG   HH11  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  931  ARG   HH12  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  932  ARG   NH2   N2   -0.862700  0.032900  0.840500  2.500000  1.624999
-  933  ARG   HH21  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  934  ARG   HH22  H     0.447800  0.000000  0.000000  0.000000  0.534539
-  935  ARG   C     C     0.734100  0.734100 -0.106800  2.000000  1.699835
-  936  ARG   O     O    -0.589400 -0.589400  0.144700  1.570000  1.479961
-  937  LEU   N     N    -0.415700 -0.143800  0.630700  1.950000  1.624999
-  938  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  939  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
-  940  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
-  941  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
-  942  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  943  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
-  944  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
-  945  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
-  946  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  947  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  948  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  949  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  950  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
-  951  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  952  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  953  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
-  954  LEU   C     C     0.597300  0.597300 -0.152900  2.000000  1.699835
-  955  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  956  ASP   N     N    -0.516300 -0.222700  0.500700  1.950000  1.624999
-  957  ASP   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
-  958  ASP   CA    CT    0.038100  0.126100  0.385300  2.250000  1.699835
-  959  ASP   HA    H1    0.088000  0.000000  0.000000  0.000000  1.235677
-  960  ASP   CB    CT   -0.030300 -0.054700  0.870800  2.250000  1.699835
-  961  ASP   HB2   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
-  962  ASP   HB3   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
-  963  ASP   CG    C     0.799400  0.799400 -0.858100  1.650000  1.699835
-  964  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
-  965  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
-  966  ASP   C     C     0.536600  0.536600 -0.063000  2.000000  1.699835
-  967  ASP   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
-  968  TRP   N     N    -0.415700 -0.143800  0.477600  1.950000  1.624999
-  969  TRP   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  970  TRP   CA    CT   -0.027500  0.084800  0.601100  2.250000  1.699835
-  971  TRP   HA    H1    0.112300  0.000000  0.000000  0.000000  1.235677
-  972  TRP   CB    CT   -0.005000  0.062800  0.006100  2.250000  1.699835
-  973  TRP   HB2   HC    0.033900  0.000000  0.000000  0.000000  1.324766
-  974  TRP   HB3   HC    0.033900  0.000000  0.000000  0.000000  1.324766
-  975  TRP   CG    C*   -0.141500 -0.141500  0.088000  1.750000  1.699835
-  976  TRP   CD1   CW   -0.163800  0.042400 -0.099700  2.150000  1.699835
-  977  TRP   HD1   H4    0.206200  0.000000  0.000000  0.000000  1.255276
-  978  TRP   NE1   NA   -0.341800 -0.000600  0.179800  2.100000  1.624999
-  979  TRP   HE1   H     0.341200  0.000000  0.000000  0.000000  0.534539
-  980  TRP   CE2   CN    0.138000  0.138000  0.158800  1.750000  1.699835
-  981  TRP   CZ2   CA   -0.260100 -0.102900  0.063400  2.150000  1.699835
-  982  TRP   HZ2   HA    0.157200  0.000000  0.000000  0.000000  1.299821
-  983  TRP   CH2   CA   -0.113400  0.028300 -0.127100  2.150000  1.699835
-  984  TRP   HH2   HA    0.141700  0.000000  0.000000  0.000000  1.299821
-  985  TRP   CZ3   CA   -0.197200 -0.052500 -0.092900  2.150000  1.699835
-  986  TRP   HZ3   HA    0.144700  0.000000  0.000000  0.000000  1.299821
-  987  TRP   CE3   CA   -0.238700 -0.068700  0.003100  2.150000  1.699835
-  988  TRP   HE3   HA    0.170000  0.000000  0.000000  0.000000  1.299821
-  989  TRP   CD2   CB    0.124300  0.124300  0.052100  1.750000  1.699835
-  990  TRP   C     C     0.597300  0.597300 -0.029600  2.000000  1.699835
-  991  TRP   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
-  992  ASN   N     N    -0.415700 -0.143800  0.572600  1.950000  1.624999
-  993  ASN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
-  994  ASN   CA    CT    0.014300  0.119100  0.527900  2.250000  1.699835
-  995  ASN   HA    H1    0.104800  0.000000  0.000000  0.000000  1.235677
-  996  ASN   CB    CT   -0.204100 -0.044700  0.787400  2.250000  1.699835
-  997  ASN   HB2   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  998  ASN   HB3   HC    0.079700  0.000000  0.000000  0.000000  1.324766
-  999  ASN   CG    C     0.713000  0.713000 -0.004700  2.000000  1.699835
- 1000  ASN   OD1   O    -0.593100 -0.593100  0.119900  1.570000  1.479961
- 1001  ASN   ND2   N    -0.919100 -0.079900  0.633100  2.100000  1.624999
- 1002  ASN   HD21  H     0.419600  0.000000  0.000000  0.000000  0.534539
- 1003  ASN   HD22  H     0.419600  0.000000  0.000000  0.000000  0.534539
- 1004  ASN   C     C     0.597300  0.597300  0.004700  2.000000  1.699835
- 1005  ASN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1006  THR   N     N    -0.415700 -0.143800  0.515300  1.950000  1.624999
- 1007  THR   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1008  THR   CA    CT   -0.038900  0.061800  0.885000  2.250000  1.699835
- 1009  THR   HA    H1    0.100700  0.000000  0.000000  0.000000  1.235677
- 1010  THR   CB    CT    0.365400  0.369700  0.114400  2.250000  1.699835
- 1011  THR   HB    H1    0.004300  0.000000  0.000000  0.000000  1.235677
- 1012  THR   CG2   CT   -0.243800 -0.051200  0.318500  2.250000  1.699835
- 1013  THR   HG21  HC    0.064200  0.000000  0.000000  0.000000  1.324766
- 1014  THR   HG22  HC    0.064200  0.000000  0.000000  0.000000  1.324766
- 1015  THR   HG23  HC    0.064200  0.000000  0.000000  0.000000  1.324766
- 1016  THR   OG1   OH   -0.676100 -0.265900  0.103800  1.790000  1.533237
- 1017  THR   HG1   HO    0.410200  0.000000  0.000000  0.000000  0.000000
- 1018  THR   C     C     0.597300  0.597300 -0.131500  2.000000  1.699835
- 1019  THR   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1020  ASP   N     N    -0.516300 -0.222700  0.500700  1.950000  1.624999
- 1021  ASP   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
- 1022  ASP   CA    CT    0.038100  0.126100  0.385300  2.250000  1.699835
- 1023  ASP   HA    H1    0.088000  0.000000  0.000000  0.000000  1.235677
- 1024  ASP   CB    CT   -0.030300 -0.054700  0.870800  2.250000  1.699835
- 1025  ASP   HB2   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
- 1026  ASP   HB3   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
- 1027  ASP   CG    C     0.799400  0.799400 -0.858100  1.650000  1.699835
- 1028  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
- 1029  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
- 1030  ASP   C     C     0.536600  0.536600 -0.063000  2.000000  1.699835
- 1031  ASP   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
- 1032  ALA   N     N    -0.415700 -0.143800  0.508800  1.950000  1.624999
- 1033  ALA   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1034  ALA   CA    CT    0.033700  0.116000  0.567900  2.250000  1.699835
- 1035  ALA   HA    H1    0.082300  0.000000  0.000000  0.000000  1.235677
- 1036  ALA   CB    CT   -0.182500 -0.001600  0.114400  2.250000  1.699835
- 1037  ALA   HB1   HC    0.060300  0.000000  0.000000  0.000000  1.324766
- 1038  ALA   HB2   HC    0.060300  0.000000  0.000000  0.000000  1.324766
- 1039  ALA   HB3   HC    0.060300  0.000000  0.000000  0.000000  1.324766
- 1040  ALA   C     C     0.597300  0.597300  0.001600  2.000000  1.699835
- 1041  ALA   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1042  ALA   N     N    -0.415700 -0.143800  0.569500  1.950000  1.624999
- 1043  ALA   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1044  ALA   CA    CT    0.033700  0.116000  0.567900  2.250000  1.699835
- 1045  ALA   HA    H1    0.082300  0.000000  0.000000  0.000000  1.235677
- 1046  ALA   CB    CT   -0.182500 -0.001600  0.114400  2.250000  1.699835
- 1047  ALA   HB1   HC    0.060300  0.000000  0.000000  0.000000  1.324766
- 1048  ALA   HB2   HC    0.060300  0.000000  0.000000  0.000000  1.324766
- 1049  ALA   HB3   HC    0.060300  0.000000  0.000000  0.000000  1.324766
- 1050  ALA   C     C     0.597300  0.597300  0.001600  2.000000  1.699835
- 1051  ALA   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1052  SER   N     N    -0.415700 -0.143800  0.512900  1.950000  1.624999
- 1053  SER   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1054  SER   CA    CT   -0.024900  0.059400  0.795000  2.250000  1.699835
- 1055  SER   HA    H1    0.084300  0.000000  0.000000  0.000000  1.235677
- 1056  SER   CB    CT    0.211700  0.282100  0.114400  2.250000  1.699835
- 1057  SER   HB2   H1    0.035200  0.000000  0.000000  0.000000  1.235677
- 1058  SER   HB3   H1    0.035200  0.000000  0.000000  0.000000  1.235677
- 1059  SER   OG    OH   -0.654600 -0.227100  0.055000  1.790000  1.533237
- 1060  SER   HG    HO    0.427500  0.000000  0.000000  0.000000  0.000000
- 1061  SER   C     C     0.597300  0.597300 -0.055000  2.000000  1.699835
- 1062  SER   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1063  LEU   N     N    -0.415700 -0.143800  0.493900  1.950000  1.624999
- 1064  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1065  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
- 1066  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
- 1067  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
- 1068  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
- 1069  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
- 1070  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
- 1071  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
- 1072  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
- 1073  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1074  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1075  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1076  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
- 1077  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1078  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1079  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1080  LEU   C     C     0.597300  0.597300 -0.074000  2.000000  1.699835
- 1081  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1082  ILE   N     N    -0.415700 -0.143800  0.480700  1.950000  1.624999
- 1083  ILE   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1084  ILE   CA    CT   -0.059700  0.027200  0.629700  2.250000  1.699835
- 1085  ILE   HA    H1    0.086900  0.000000  0.000000  0.000000  1.235677
- 1086  ILE   CB    CT    0.130300  0.149000  0.124600  2.250000  1.699835
- 1087  ILE   HB    HC    0.018700  0.000000  0.000000  0.000000  1.324766
- 1088  ILE   CG2   CT   -0.320400 -0.055800  0.093200  2.250000  1.699835
- 1089  ILE   HG21  HC    0.088200  0.000000  0.000000  0.000000  1.324766
- 1090  ILE   HG22  HC    0.088200  0.000000  0.000000  0.000000  1.324766
- 1091  ILE   HG23  HC    0.088200  0.000000  0.000000  0.000000  1.324766
- 1092  ILE   CG1   CT   -0.043000  0.004200  0.143000  2.250000  1.699835
- 1093  ILE   HG12  HC    0.023600  0.000000  0.000000  0.000000  1.324766
- 1094  ILE   HG13  HC    0.023600  0.000000  0.000000  0.000000  1.324766
- 1095  ILE   CD1   CT   -0.066000 -0.010200 -0.006000  2.250000  1.699835
- 1096  ILE   HD11  HC    0.018600  0.000000  0.000000  0.000000  1.324766
- 1097  ILE   HD12  HC    0.018600  0.000000  0.000000  0.000000  1.324766
- 1098  ILE   HD13  HC    0.018600  0.000000  0.000000  0.000000  1.324766
- 1099  ILE   C     C     0.597300  0.597300 -0.087200  2.000000  1.699835
- 1100  ILE   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1101  GLY   N     N    -0.415700 -0.143800  0.567900  1.950000  1.624999
- 1102  GLY   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1103  GLY   CA    CT   -0.025200  0.114400  0.567900  2.250000  1.699835
- 1104  GLY   HA2   H1    0.069800  0.000000  0.000000  0.000000  1.235677
- 1105  GLY   HA3   H1    0.069800  0.000000  0.000000  0.000000  1.235677
- 1106  GLY   C     C     0.597300  0.597300 -0.078900  2.000000  1.699835
- 1107  GLY   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1108  GLU   N     N    -0.516300 -0.222700  0.524800  1.950000  1.624999
- 1109  GLU   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
- 1110  GLU   CA    CT    0.039700  0.150200  0.485500  2.250000  1.699835
- 1111  GLU   HA    H1    0.110500  0.000000  0.000000  0.000000  1.235677
- 1112  GLU   CB    CT    0.056000  0.021400  0.100200  2.250000  1.699835
- 1113  GLU   HB2   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
- 1114  GLU   HB3   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
- 1115  GLU   CG    CT    0.013600 -0.071400  0.755400  2.250000  1.699835
- 1116  GLU   HG2   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
- 1117  GLU   HG3   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
- 1118  GLU   CD    C     0.805400  0.805400 -0.903600  1.650000  1.699835
- 1119  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
- 1120  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
- 1121  GLU   C     C     0.536600  0.536600 -0.117800  2.000000  1.699835
- 1122  GLU   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
- 1123  GLU   N     N    -0.516300 -0.222700  0.464100  1.950000  1.624999
- 1124  GLU   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
- 1125  GLU   CA    CT    0.039700  0.150200  0.485500  2.250000  1.699835
- 1126  GLU   HA    H1    0.110500  0.000000  0.000000  0.000000  1.235677
- 1127  GLU   CB    CT    0.056000  0.021400  0.100200  2.250000  1.699835
- 1128  GLU   HB2   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
- 1129  GLU   HB3   HC   -0.017300  0.000000  0.000000  0.000000  1.324766
- 1130  GLU   CG    CT    0.013600 -0.071400  0.755400  2.250000  1.699835
- 1131  GLU   HG2   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
- 1132  GLU   HG3   HC   -0.042500  0.000000  0.000000  0.000000  1.324766
- 1133  GLU   CD    C     0.805400  0.805400 -0.903600  1.650000  1.699835
- 1134  GLU   OE1   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
- 1135  GLU   OE2   O2   -0.818800 -0.818800 -0.013400  1.250000  1.479961
- 1136  GLU   C     C     0.536600  0.536600 -0.038900  2.000000  1.699835
- 1137  GLU   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
- 1138  LEU   N     N    -0.415700 -0.143800  0.433200  1.950000  1.624999
- 1139  LEU   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1140  LEU   CA    CT   -0.051800  0.040400  0.475100  2.250000  1.699835
- 1141  LEU   HA    H1    0.092200  0.000000  0.000000  0.000000  1.235677
- 1142  LEU   CB    CT   -0.110200 -0.018800  0.338600  2.250000  1.699835
- 1143  LEU   HB2   HC    0.045700  0.000000  0.000000  0.000000  1.324766
- 1144  LEU   HB3   HC    0.045700  0.000000  0.000000  0.000000  1.324766
- 1145  LEU   CG    CT    0.353100  0.317000  0.074000  2.250000  1.699835
- 1146  LEU   HG    HC   -0.036100  0.000000  0.000000  0.000000  1.324766
- 1147  LEU   CD1   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
- 1148  LEU   HD11  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1149  LEU   HD12  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1150  LEU   HD13  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1151  LEU   CD2   CT   -0.412100 -0.112100  0.204900  2.250000  1.699835
- 1152  LEU   HD21  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1153  LEU   HD22  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1154  LEU   HD23  HC    0.100000  0.000000  0.000000  0.000000  1.324766
- 1155  LEU   C     C     0.597300  0.597300 -0.074000  2.000000  1.699835
- 1156  LEU   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1157  GLN   N     N    -0.415700 -0.143800  0.535400  1.950000  1.624999
- 1158  GLN   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1159  GLN   CA    CT   -0.003100  0.081900  0.566000  2.250000  1.699835
- 1160  GLN   HA    H1    0.085000  0.000000  0.000000  0.000000  1.235677
- 1161  GLN   CB    CT   -0.003600  0.030600  0.118400  2.250000  1.699835
- 1162  GLN   HB2   HC    0.017100  0.000000  0.000000  0.000000  1.324766
- 1163  GLN   HB3   HC    0.017100  0.000000  0.000000  0.000000  1.324766
- 1164  GLN   CG    CT   -0.064500  0.005900  0.731600  2.250000  1.699835
- 1165  GLN   HG2   HC    0.035200  0.000000  0.000000  0.000000  1.324766
- 1166  GLN   HG3   HC    0.035200  0.000000  0.000000  0.000000  1.324766
- 1167  GLN   CD    C     0.695100  0.695100  0.001900  2.000000  1.699835
- 1168  GLN   OE1   O    -0.608600 -0.608600  0.086500  1.570000  1.479961
- 1169  GLN   NE2   N    -0.940700 -0.090500  0.604600  2.100000  1.624999
- 1170  GLN   HE21  H     0.425100  0.000000  0.000000  0.000000  0.534539
- 1171  GLN   HE22  H     0.425100  0.000000  0.000000  0.000000  0.534539
- 1172  GLN   C     C     0.597300  0.597300 -0.032500  2.000000  1.699835
- 1173  GLN   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1174  VAL   N     N    -0.415700 -0.143800  0.462900  1.950000  1.624999
- 1175  VAL   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1176  VAL   CA    CT   -0.087500  0.009400  0.731700  2.250000  1.699835
- 1177  VAL   HA    H1    0.096900  0.000000  0.000000  0.000000  1.235677
- 1178  VAL   CB    CT    0.298500  0.268800  0.114400  2.250000  1.699835
- 1179  VAL   HB    HC   -0.029700  0.000000  0.000000  0.000000  1.324766
- 1180  VAL   CG1   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
- 1181  VAL   HG11  HC    0.079100  0.000000  0.000000  0.000000  1.324766
- 1182  VAL   HG12  HC    0.079100  0.000000  0.000000  0.000000  1.324766
- 1183  VAL   HG13  HC    0.079100  0.000000  0.000000  0.000000  1.324766
- 1184  VAL   CG2   CT   -0.319200 -0.081900  0.186900  2.250000  1.699835
- 1185  VAL   HG21  HC    0.079100  0.000000  0.000000  0.000000  1.324766
- 1186  VAL   HG22  HC    0.079100  0.000000  0.000000  0.000000  1.324766
- 1187  VAL   HG23  HC    0.079100  0.000000  0.000000  0.000000  1.324766
- 1188  VAL   C     C     0.597300  0.597300 -0.183900  2.000000  1.699835
- 1189  VAL   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1190  ASP   N     N    -0.516300 -0.222700  0.500700  1.950000  1.624999
- 1191  ASP   H     H     0.293600  0.000000  0.000000  0.000000  0.534539
- 1192  ASP   CA    CT    0.038100  0.126100  0.385300  2.250000  1.699835
- 1193  ASP   HA    H1    0.088000  0.000000  0.000000  0.000000  1.235677
- 1194  ASP   CB    CT   -0.030300 -0.054700  0.870800  2.250000  1.699835
- 1195  ASP   HB2   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
- 1196  ASP   HB3   HC   -0.012200  0.000000  0.000000  0.000000  1.324766
- 1197  ASP   CG    C     0.799400  0.799400 -0.858100  1.650000  1.699835
- 1198  ASP   OD1   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
- 1199  ASP   OD2   O2   -0.801400 -0.801400 -0.002000  1.250000  1.479961
- 1200  ASP   C     C     0.536600  0.536600 -0.063000  2.000000  1.699835
- 1201  ASP   O     O    -0.581900 -0.581900 -0.045300  1.570000  1.479961
- 1202  PHE   N     N    -0.415700 -0.143800  0.488200  1.950000  1.624999
- 1203  PHE   H     H     0.271900  0.000000  0.000000  0.000000  0.534539
- 1204  PHE   CA    CT   -0.002400  0.095400  0.573600  2.250000  1.699835
- 1205  PHE   HA    H1    0.097800  0.000000  0.000000  0.000000  1.235677
- 1206  PHE   CB    CT   -0.034300  0.024700  0.131900  2.250000  1.699835
- 1207  PHE   HB2   HC    0.029500  0.000000  0.000000  0.000000  1.324766
- 1208  PHE   HB3   HC    0.029500  0.000000  0.000000  0.000000  1.324766
- 1209  PHE   CG    CA    0.011800  0.011800  0.051300  1.750000  1.699835
- 1210  PHE   CD1   CA   -0.125600  0.007400 -0.008200  2.150000  1.699835
- 1211  PHE   HD1   HA    0.133000  0.000000  0.000000  0.000000  1.299821
- 1212  PHE   CE1   CA   -0.170400 -0.027400  0.002500  2.150000  1.699835
- 1213  PHE   HE1   HA    0.143000  0.000000  0.000000  0.000000  1.299821
- 1214  PHE   CZ    CA   -0.107200  0.022500 -0.032300  2.150000  1.699835
- 1215  PHE   HZ    HA    0.129700  0.000000  0.000000  0.000000  1.299821
- 1216  PHE   CE2   CA   -0.170400 -0.027400  0.002500  2.150000  1.699835
- 1217  PHE   HE2   HA    0.143000  0.000000  0.000000  0.000000  1.299821
- 1218  PHE   CD2   CA   -0.125600  0.007400 -0.008200  2.150000  1.699835
- 1219  PHE   HD2   HA    0.133000  0.000000  0.000000  0.000000  1.299821
- 1220  PHE   C     C     0.597300  0.597300  0.010800  2.000000  1.699835
- 1221  PHE   O     O    -0.567900 -0.567900  0.029400  1.570000  1.479961
- 1222  LEU   N     N    -0.382100 -0.114000  0.333200  1.950000  1.624999
- 1223  LEU   H     H     0.268100  0.000000  0.000000  0.000000  0.534539
- 1224  LEU   CA    CT   -0.284700 -0.150100  0.516400  2.250000  1.699835
- 1225  LEU   HA    H1    0.134600  0.000000  0.000000  0.000000  1.235677
- 1226  LEU   CB    CT   -0.246900 -0.052100  0.131000  2.250000  1.699835
- 1227  LEU   HB2   HC    0.097400  0.000000  0.000000  0.000000  1.324766
- 1228  LEU   HB3   HC    0.097400  0.000000  0.000000  0.000000  1.324766
- 1229  LEU   CG    CT    0.370600  0.333200  0.071300  2.250000  1.699835
- 1230  LEU   HG    HC   -0.037400  0.000000  0.000000  0.000000  1.324766
- 1231  LEU   CD1   CT   -0.416300 -0.104900  0.228300  2.250000  1.699835
- 1232  LEU   HD11  HC    0.103800  0.000000  0.000000  0.000000  1.324766
- 1233  LEU   HD12  HC    0.103800  0.000000  0.000000  0.000000  1.324766
- 1234  LEU   HD13  HC    0.103800  0.000000  0.000000  0.000000  1.324766
- 1235  LEU   CD2   CT   -0.416300 -0.104900  0.228300  2.250000  1.699835
- 1236  LEU   HD21  HC    0.103800  0.000000  0.000000  0.000000  1.324766
- 1237  LEU   HD22  HC    0.103800  0.000000  0.000000  0.000000  1.324766
- 1238  LEU   HD23  HC    0.103800  0.000000  0.000000  0.000000  1.324766
- 1239  LEU   C     C     0.832600  0.832600 -0.957300  1.650000  1.699835
- 1240  LEU   O     O2   -0.819900 -0.819900  0.012700  1.250000  1.479961
- 1241  LEU   OXT   O2   -0.819900 -0.819900  0.012700  1.250000  1.479961
-
- total system charges (+/-) for PB        6.0000      158.6931     -152.6931
- cavity_surften =        0.0072 cavity_offset =        0.0000
-
-  SAS Surface: surface dots generated:    366
-
     LOADING THE DECOMP ATOMS AS GROUPS
 
     ----- READING GROUP     1; TITLE:
@@ -2633,1985 +1380,8 @@ CARNAL dump
    4.  RESULTS
 --------------------------------------------------------------------------------
 
-  NB-update: residue-based nb list   762643
-  NB-update: atom-based nb list   114647
-
-
- ======== Setting up Grid Parameters ========
- Using bounding box for grid setup
- Bounding Box Center:      27.000    29.500    56.500
- Xmin, Xmax, Xmax-Xmin:     9.832    44.526    34.694
- Ymin, Ymax, Ymax-Ymin:    11.035    47.878    36.843
- Zmin, Zmax, Zmax-Zmin:    37.432    76.001    38.569
-   beginning box center at level      1     27.000    29.500    56.500
-   beginning box center at level      2     27.000    29.500    56.500
- Grid dimension at level     1    19   19   21
- Grid origin corrected at level     1    -13.000   -10.500    12.500
- Grid dimension at level     2    87   93   95
- Grid origin corrected at level     2      5.000     6.000    32.500
-
- ======== Setting up Solvent Accessibility Data ========
- Setting up working radii
- Found nonzero radii         608
- Number of SA srf points exposed       12819
- Number of SA arcs generated       14576
- Number of SA arc points exposed       38565  with resolution (A)  6.25000000000000000E-002
-
- Atomic solvent accessible surface area:
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-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          19          19          21
-   Grid spacing set to   4.0000000000000000     
-   Grid boundary
-       -13.000    67.000
-       -10.500    69.500
-        12.500   100.500
-
- Dielectric Map
-   Use Tan, Yang, and Luo optimized cavity radii definition
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5437.3467912084689     
-
- Boundary conditions
-   sum of grid charges as independent DH spheres
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          14
-   Norm of the constant vector:   4824.7172700586570     
-   Norm of the residual vector:   3.6499288025701500     
-   Convergence achieved       :  7.56506256899438026E-004
-
-
- ======== FDPB Summary ========
-
- Do FDPB every           1 steps
- Nonbonded Update
-   residue cutoff is set to   99.000000000000000     
-   fdpb cutoff is set to   5.0000000000000000     
-   sas cutoff is set to   9.0000000000000000     
-   nonbonded cutoff is set to   0.0000000000000000     
- Grid Constants
-   Grid dimension          87          93          95
-   Grid spacing set to  0.50000000000000000     
-   Grid boundary
-         5.000    49.000
-         6.000    53.000
-        32.500    80.500
-
- Dielectric Map
-   Use Tan, Yang, and Luo optimized cavity radii definition
-
-   Use probe-based SES definition
-     Compute SAS/SAR every           1 steps
-     Solvent probe radius   1.3999999999999999     
-     Surface dots per atom         366
-     Buried atom radii increment  0.80000000000000004     
-     Threshhold for exposed atom  0.20000000000000001     
-     Current SAS   5437.3467912084689     
-
- Boundary conditions
-   electrostatic focus boundary condition
-
- Physical constants
-   Solute dielectric constant  :   1.0000000000000000     
-   Solvent dielectric constant :   80.000000000000000     
-   Temperature (K)             :   300.00000000000000     
-   Ionic strength (mM)         :   0.0000000000000000     
-   Debye-Huckel parameter (1/A):   0.0000000000000000     
-
- FD Solver Option
-   Use Modified ICCG solver
-
- Iteration data
-   Maximum iterations  :         500
-   Convergence criteria:  1.00000000000000002E-003
-   Iterations required        :          43
-   Norm of the constant vector:   693075.42453631922     
-   Norm of the residual vector:   675.02167605059765     
-   Convergence achieved       :  9.73951249969943968E-004
-
  Total surface charge      -5.9257
  Reaction field energy  -1608.7988
-
- ======== Setting up Solvent Accessibility Data ========
- Setting up working radii
- Found nonzero radii        1236
- Number of SA srf points exposed       19538
- Number of SA arcs generated       33979
- Number of SA arc points exposed       47222  with resolution (A)  6.25000000000000000E-002
-
- Atomic solvent accessible surface area:
-           1   36.759126810394555     
-           2   0.0000000000000000     
-           3   0.0000000000000000     
-           4   0.0000000000000000     
-           5  0.98975366722395941     
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-           7  0.32991788907465314     
-           8   24.726295852093518     
-           9   2.2941923986478518     
-          10   3.6290967792288966     
-          11   24.205881496651248     
-          12   16.337389693508690     
-          13   0.0000000000000000     
-          14   0.0000000000000000     
-          15   0.0000000000000000     
-          16   0.0000000000000000     
-          17  0.94254171308703971     
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-          19   0.0000000000000000     
-          20   0.0000000000000000     
-          21   0.0000000000000000     
-          22   1.1925675796623736     
-          23   0.0000000000000000     
-          24  0.25491026651642801     
-          25   6.3727566629107004     
-          26   17.843718656149960     
-          27   31.313301696131735     
-          29  0.65983577804161753     
-          30   2.2782006114495292     
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-          34  0.95405406372989887     
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- Nonpolar SAS/SAV   5323.5521      0.0000
  Cavity solvation energy     38.3296
 
 
@@ -4929,18 +1699,18 @@ BDC     76     7.328    -1.602   -33.516   -51.984     0.000
 --------------------------------------------------------------------------------
 
 |    Read coords time           0.00 ( 0.02% of Total)
-|             PB Nonbond                 9.46 (81.91% of Nonbo)
-|             NP Nonbond                 2.09 (18.09% of Nonbo)
-|          Nonbond force             11.55 (100.0% of Force)
+|             PB Nonbond                 9.40 (81.81% of Nonbo)
+|             NP Nonbond                 2.09 (18.19% of Nonbo)
+|          Nonbond force             11.49 (100.0% of Force)
 |          Bond/Angle/Dihedral        0.00 ( 0.04% of Force)
-|       Force time                11.55 (100.0% of Runmd)
-|    Runmd Time                11.55 (99.44% of Total)
-|    Other                      0.06 ( 0.54% of Total)
-| Total time                11.62 (100.0% of ALL  )
+|       Force time                11.49 (100.0% of Runmd)
+|    Runmd Time                11.49 (99.53% of Total)
+|    Other                      0.05 ( 0.45% of Total)
+| Total time                11.55 (100.0% of ALL  )
 
 | Highest rstack allocated:          0
 | Highest istack allocated:          0
-|           Job began  at 14:41:42.992  on 04/12/2010
-|           Setup done at 14:41:43.047  on 04/12/2010
-|           Run   done at 14:41:54.610  on 04/12/2010
+|           Job began  at 16:11:16.350  on 04/14/2010
+|           Setup done at 16:11:16.395  on 04/14/2010
+|           Run   done at 16:11:27.898  on 04/14/2010
 |     wallclock() was called      33 times

