@@ -200,9 +200,9 @@ lazy_static! {
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"VAL-C" => 0.5973 , "VAL-CA" => -0.0875 , "VAL-CB" => 0.2985 , "VAL-CG1" => -0.3192 , "VAL-CG2" => -0.3192 , "VAL-H" => 0.2719 , "VAL-HA" => 0.0969 , "VAL-HB" => -0.0297 , "VAL-HG11" => 0.0791 , "VAL-HG12" => 0.0791 , "VAL-HG13" => 0.0791 , "VAL-HG21" => 0.0791 , "VAL-HG22" => 0.0791 , "VAL-HG23" => 0.0791 , "VAL-N" => -0.4157 , "VAL-O" => -0.5679 ] ;
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static ref NT_ELE_CHARGES : HashMap <& ' static str , f64 > = hashmap![
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- "ACE-C" => 0.5972 , "ACE-CH3" => -0.3662 , "ACE-HH31" => 0.1123 , "ACE-HH32" => 0.1123 , "ACE-HH33" => 0.1123 , "ACE-O" => -0.5679 , "ALA-C" => 0.6163 ,
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- "ALA-CA" => 0.0962 , "ALA-CB" => -0.0597 , "ALA-H1" => 0.1997 , "ALA-H2" => 0.1997 , "ALA-H3" => 0.1997 , "ALA-HA" => 0.0889 , "ALA-HB1" => 0.03 , "ALA-HB2" => 0.03 , "ALA-HB3" => 0.03 , "ALA-N" => 0.1414 , "ALA-O" => -0.5722 , "ARG-C" => 0.7214 ,
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- "ARG-CA" => -0.0223 , "ARG-CB" => 0.0118 , "ARG-CD" => 0.0935 , "ARG-CG" => 0.0236 , "ARG-CZ" => 0.8281 , "ARG-H1" => 0.2083 , "ARG-H2" => 0.2083 , "ARG-H3" => 0.2083 , "ARG-HA" => 0.1242 , "ARG-HB2" => 0.0226 , "ARG-HB3" => 0.0226 , "ARG-HD2" => 0.0527 , "ARG-HD3" => 0.0527 , "ARG-HE" => 0.3592 , "ARG-HG2" => 0.0309 , "ARG-HG3" => 0.0309 , "ARG-HH11" => 0.4494 , "ARG-HH12" => 0.4494 , "ARG-HH21" => 0.4494 , "ARG-HH22" => 0.4494 , "ARG-N" => 0.1305 , "ARG-NE" => -0.565 , "ARG-NH1" => -0.8693 , "ARG-NH2" => -0.8693 , "ARG-O" => -0.6013 ,
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+ "ACE-C" => 0.5972 , "ACE-CH3" => -0.3662 , "ACE-HH31" => 0.1123 , "ACE-HH32" => 0.1123 , "ACE-HH33" => 0.1123 , "ACE-O" => -0.5679 ,
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+ "ALA-C" => 0.6163 , "ALA- CA" => 0.0962 , "ALA-CB" => -0.0597 , "ALA-H1" => 0.1997 , "ALA-H2" => 0.1997 , "ALA-H3" => 0.1997 , "ALA-HA" => 0.0889 , "ALA-HB1" => 0.03 , "ALA-HB2" => 0.03 , "ALA-HB3" => 0.03 , "ALA-N" => 0.1414 , "ALA-O" => -0.5722 ,
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+ "ARG-C" => 0.7214 , "ARG- CA" => -0.0223 , "ARG-CB" => 0.0118 , "ARG-CD" => 0.0935 , "ARG-CG" => 0.0236 , "ARG-CZ" => 0.8281 , "ARG-H1" => 0.2083 , "ARG-H2" => 0.2083 , "ARG-H3" => 0.2083 , "ARG-HA" => 0.1242 , "ARG-HB2" => 0.0226 , "ARG-HB3" => 0.0226 , "ARG-HD2" => 0.0527 , "ARG-HD3" => 0.0527 , "ARG-HE" => 0.3592 , "ARG-HG2" => 0.0309 , "ARG-HG3" => 0.0309 , "ARG-HH11" => 0.4494 , "ARG-HH12" => 0.4494 , "ARG-HH21" => 0.4494 , "ARG-HH22" => 0.4494 , "ARG-N" => 0.1305 , "ARG-NE" => -0.565 , "ARG-NH1" => -0.8693 , "ARG-NH2" => -0.8693 , "ARG-O" => -0.6013 ,
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"ASN-C" => 0.6163 , "ASN-CA" => 0.0368 , "ASN-CB" => -0.0283 , "ASN-CG" => 0.5833 , "ASN-H1" => 0.1921 , "ASN-H2" => 0.1921 , "ASN-H3" => 0.1921 , "ASN-HA" => 0.1231 , "ASN-HB2" => 0.0515 , "ASN-HB3" => 0.0515 , "ASN-HD21" => 0.4097 , "ASN-HD22" => 0.4097 , "ASN-N" => 0.1801 , "ASN-ND2" => -0.8634 , "ASN-O" => -0.5722 , "ASN-OD1" => -0.5744 ,
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"ASP-C" => 0.5621 , "ASP-CA" => 0.0292 , "ASP-CB" => -0.0235 , "ASP-CG" => 0.8194 , "ASP-H1" => 0.22 , "ASP-H2" => 0.22 , "ASP-H3" => 0.22 , "ASP-HA" => 0.1141 , "ASP-HB2" => -0.0169 , "ASP-HB3" => -0.0169 , "ASP-N" => 0.0782 , "ASP-O" => -0.5889 , "ASP-OD1" => -0.8084 , "ASP-OD2" => -0.8084 ,
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"CYS-C" => 0.6123 , "CYS-CA" => 0.0927 , "CYS-CB" => -0.1195 , "CYS-H1" => 0.2023 , "CYS-H2" => 0.2023 , "CYS-H3" => 0.2023 , "CYS-HA" => 0.1411 , "CYS-HB2" => 0.1188 , "CYS-HB3" => 0.1188 , "CYS-HSG" => 0.1975 , "CYS-N" => 0.1325 , "CYS-O" => -0.5713 , "CYS-SG" => -0.3298 ,
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