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Reorganize names
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src/dna.rs

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -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![
203-
"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,
204-
"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,
205-
"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,
203+
"ACE-C" => 0.5972, "ACE-CH3" => -0.3662, "ACE-HH31" => 0.1123, "ACE-HH32" => 0.1123, "ACE-HH33" => 0.1123, "ACE-O" => -0.5679,
204+
"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,
205+
"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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