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<h1>s_mdparams Struct Reference</h1><!-- doxytag: class="s_mdparams" --><code>#include &lt;<a class="el" href="mdparams_8h-source.html">mdparams.h</a>&gt;</code>
<p>
<table border="0" cellpadding="0" cellspacing="0">
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<tr><td colspan="2"><br><h2>Data Fields</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char **&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#f50c924a0f40f9b5d79efac63a5469c7">fsnapshot</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#dd53661c05c03737c901218c723c7090">fwantedpocket</a> [M_MAX_PDB_NAME_LEN]</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#154bc526e41bd3a1b93465b6b73a91ce">f_pqr</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#e7f5535dcb3fbfc98f28512d6f34ff75">f_densdx</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#25e78e742e6058ece1232bac0cdb9846">f_freqdx</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#b42369a835562016d522435e542fdf82">f_densiso</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#c9b285b02ee9843e17d4fb939c8edc6d">f_freqiso</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#fe7f72c27f0aae6fb9dec90d2f9b733f">f_desc</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#39b8c17e13f58bb3ee1c0ba7a1c70181">f_ppdb</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#b151d80ca7f808eb4eccd5440352bf2d">f_apdb</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#19205f0fb04bd26780b7169b5e153d52">f_appdb</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#eb3c4824845a63d8f3f5f108dce730cd">nfiles</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structs__fparams.html">s_fparams</a> *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#330ea7d574bd29f9925fd7902f74b6c5">fpar</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#dc8ce867fa68a31df1f58de97341ddc6">flag_scoring</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdparams.html#97abbd18892f474280256e44bfea5280">bfact_on_all</a></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
Structure containing input and output params for mdpocket
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00123">123</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<hr><h2>Field Documentation</h2>
<a class="anchor" name="f50c924a0f40f9b5d79efac63a5469c7"></a><!-- doxytag: member="s_mdparams::fsnapshot" ref="f50c924a0f40f9b5d79efac63a5469c7" args="" -->
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<td class="memname">char** <a class="el" href="structs__mdparams.html#f50c924a0f40f9b5d79efac63a5469c7">s_mdparams::fsnapshot</a> </td>
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<p>
path of the snapshot form of the structure
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00125">125</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00303">add_snapshot()</a>, <a class="el" href="mdparams_8c-source.html#l00397">free_mdparams()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>, and <a class="el" href="mdparams_8c-source.html#l00345">print_mdparams()</a>.</p>
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<a class="anchor" name="dd53661c05c03737c901218c723c7090"></a><!-- doxytag: member="s_mdparams::fwantedpocket" ref="dd53661c05c03737c901218c723c7090" args="[M_MAX_PDB_NAME_LEN]" -->
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<td class="memname">char <a class="el" href="structs__mdparams.html#dd53661c05c03737c901218c723c7090">s_mdparams::fwantedpocket</a>[M_MAX_PDB_NAME_LEN] </td>
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<p>
path of the wanted pocket file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00126">126</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, <a class="el" href="mdpmain_8c-source.html#l00068">main()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, and <a class="el" href="mdparams_8c-source.html#l00345">print_mdparams()</a>.</p>
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<a class="anchor" name="154bc526e41bd3a1b93465b6b73a91ce"></a><!-- doxytag: member="s_mdparams::f_pqr" ref="154bc526e41bd3a1b93465b6b73a91ce" args="" -->
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<td class="memname">char* <a class="el" href="structs__mdparams.html#154bc526e41bd3a1b93465b6b73a91ce">s_mdparams::f_pqr</a> </td>
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<p>
name of the pqr concatenated snapshot file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00397">free_mdparams()</a>, <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, and <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>.</p>
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<a class="anchor" name="e7f5535dcb3fbfc98f28512d6f34ff75"></a><!-- doxytag: member="s_mdparams::f_densdx" ref="e7f5535dcb3fbfc98f28512d6f34ff75" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#e7f5535dcb3fbfc98f28512d6f34ff75">s_mdparams::f_densdx</a> </td>
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<p>
name of the density dx grid file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00397">free_mdparams()</a>, <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>.</p>
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<a class="anchor" name="25e78e742e6058ece1232bac0cdb9846"></a><!-- doxytag: member="s_mdparams::f_freqdx" ref="25e78e742e6058ece1232bac0cdb9846" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#25e78e742e6058ece1232bac0cdb9846">s_mdparams::f_freqdx</a> </td>
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<p>
name of the frequency dx grid file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00397">free_mdparams()</a>, <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>.</p>
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<a class="anchor" name="b42369a835562016d522435e542fdf82"></a><!-- doxytag: member="s_mdparams::f_densiso" ref="b42369a835562016d522435e542fdf82" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#b42369a835562016d522435e542fdf82">s_mdparams::f_densiso</a> </td>
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<p>
name of the density iso pdb file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>.</p>
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<a class="anchor" name="c9b285b02ee9843e17d4fb939c8edc6d"></a><!-- doxytag: member="s_mdparams::f_freqiso" ref="c9b285b02ee9843e17d4fb939c8edc6d" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#c9b285b02ee9843e17d4fb939c8edc6d">s_mdparams::f_freqiso</a> </td>
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<p>
name of the frequency iso pdb file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>.</p>
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<a class="anchor" name="fe7f72c27f0aae6fb9dec90d2f9b733f"></a><!-- doxytag: member="s_mdparams::f_desc" ref="fe7f72c27f0aae6fb9dec90d2f9b733f" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#fe7f72c27f0aae6fb9dec90d2f9b733f">s_mdparams::f_desc</a> </td>
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<p>
name of the descriptor file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00397">free_mdparams()</a>, <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>.</p>
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<a class="anchor" name="39b8c17e13f58bb3ee1c0ba7a1c70181"></a><!-- doxytag: member="s_mdparams::f_ppdb" ref="39b8c17e13f58bb3ee1c0ba7a1c70181" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#39b8c17e13f58bb3ee1c0ba7a1c70181">s_mdparams::f_ppdb</a> </td>
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<p>
name of the pocket pdb output file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>.</p>
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<a class="anchor" name="b151d80ca7f808eb4eccd5440352bf2d"></a><!-- doxytag: member="s_mdparams::f_apdb" ref="b151d80ca7f808eb4eccd5440352bf2d" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#b151d80ca7f808eb4eccd5440352bf2d">s_mdparams::f_apdb</a> </td>
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<p>
name of the atoms pdb output file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>.</p>
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<a class="anchor" name="19205f0fb04bd26780b7169b5e153d52"></a><!-- doxytag: member="s_mdparams::f_appdb" ref="19205f0fb04bd26780b7169b5e153d52" args="" -->
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<td class="memname">char * <a class="el" href="structs__mdparams.html#19205f0fb04bd26780b7169b5e153d52">s_mdparams::f_appdb</a> </td>
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<p>
name of the all atoms pdb output file
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00128">128</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>.</p>
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<a class="anchor" name="eb3c4824845a63d8f3f5f108dce730cd"></a><!-- doxytag: member="s_mdparams::nfiles" ref="eb3c4824845a63d8f3f5f108dce730cd" args="" -->
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<td class="memname">int <a class="el" href="structs__mdparams.html#eb3c4824845a63d8f3f5f108dce730cd">s_mdparams::nfiles</a> </td>
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<p>
number of files to analyse
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00137">137</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00244">add_list_snapshots()</a>, <a class="el" href="mdparams_8c-source.html#l00303">add_snapshot()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>, and <a class="el" href="mdparams_8c-source.html#l00345">print_mdparams()</a>.</p>
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<a class="anchor" name="330ea7d574bd29f9925fd7902f74b6c5"></a><!-- doxytag: member="s_mdparams::fpar" ref="330ea7d574bd29f9925fd7902f74b6c5" args="" -->
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<td class="memname"><a class="el" href="structs__fparams.html">s_fparams</a>* <a class="el" href="structs__mdparams.html#330ea7d574bd29f9925fd7902f74b6c5">s_mdparams::fpar</a> </td>
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<p>
fparams container
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00138">138</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00397">free_mdparams()</a>, <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>, <a class="el" href="mdpocket_8c-source.html#l00460">mdprocess_pdb()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="dc8ce867fa68a31df1f58de97341ddc6"></a><!-- doxytag: member="s_mdparams::flag_scoring" ref="dc8ce867fa68a31df1f58de97341ddc6" args="" -->
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<td class="memname">int <a class="el" href="structs__mdparams.html#dc8ce867fa68a31df1f58de97341ddc6">s_mdparams::flag_scoring</a> </td>
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perform fpocket scoring on grid points instead of voronoi vertice counting
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00139">139</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00104">calculate_md_dens_grid()</a>, <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, <a class="el" href="mdpbase_8c-source.html#l00184">update_md_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="97abbd18892f474280256e44bfea5280"></a><!-- doxytag: member="s_mdparams::bfact_on_all" ref="97abbd18892f474280256e44bfea5280" args="" -->
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<td class="memname">int <a class="el" href="structs__mdparams.html#97abbd18892f474280256e44bfea5280">s_mdparams::bfact_on_all</a> </td>
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flag, if 1, output all snapshots with surface coloured by bfactors
<p>Definition at line <a class="el" href="mdparams_8h-source.html#l00140">140</a> of file <a class="el" href="mdparams_8h-source.html">mdparams.h</a>.</p>
<p>Referenced by <a class="el" href="mdparams_8c-source.html#l00123">get_mdpocket_args()</a>, <a class="el" href="mdparams_8c-source.html#l00076">init_def_mdparams()</a>, and <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>.</p>
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<hr>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="mdparams_8h-source.html">mdparams.h</a></ul>
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<hr size="1"><address style="text-align: right;"><small>Generated on Mon Jun 7 16:44:23 2010 for fpocket by&nbsp;
<a href="http://www.doxygen.org/index.html">
<img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.5.6 </small></address>
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