Added charges for HIS-HE2, fixed missing HIS-C in NT-charges

Author: brianjimenez

src/dna.rs

@@ -105,7 +105,7 @@ lazy_static! {
         "GLU-C" => "C", "GLU-CA" => "CT", "GLU-CB" => "CT", "GLU-CD" => "C", "GLU-CG" => "CT", "GLU-H" => "H", "GLU-HA" => "H1", "GLU-HB2" => "HC", "GLU-HB3" => "HC", "GLU-HG2" => "HC", "GLU-HG3" => "HC", "GLU-N" => "N", "GLU-O" => "O", "GLU-OE1" => "O2", "GLU-OE2" => "O2",
         "GLY-C" => "C", "GLY-CA" => "CT", "GLY-H" => "H", "GLY-HA2" => "H1", "GLY-HA3" => "H1", "GLY-N" => "N", "GLY-O" => "O",
         "HID-C" => "C", "HID-CA" => "CT", "HID-CB" => "CT", "HID-CD2" => "CV", "HID-CE1" => "CR", "HID-CG" => "CC", "HID-H" => "H", "HID-HA" => "H1", "HID-HB2" => "HC", "HID-HB3" => "HC", "HID-HD1" => "H", "HID-HD2" => "H4", "HID-HE1" => "H5", "HID-N" => "N", "HID-ND1" => "NA", "HID-NE2" => "NB", "HID-O" => "O",
-        "HIS-C" => "C", "HIS-CA" => "CT", "HIS-CB" => "CT", "HIS-CD2" => "CV", "HIS-CE1" => "CR", "HIS-CG" => "CC", "HIS-H" => "H", "HIS-HA" => "H1", "HIS-HB2" => "HC", "HIS-HB3" => "HC", "HIS-HD1" => "H", "HIS-HD2" => "H4", "HIS-HE1" => "H5", "HIS-N" => "N", "HIS-ND1" => "NA", "HIS-NE2" => "NB", "HIS-O" => "O",
+        "HIS-C" => "C", "HIS-CA" => "CT", "HIS-CB" => "CT", "HIS-CD2" => "CV", "HIS-CE1" => "CR", "HIS-CG" => "CC", "HIS-H" => "H", "HIS-HA" => "H1", "HIS-HB2" => "HC", "HIS-HB3" => "HC", "HIS-HD1" => "H", "HIS-HD2" => "H4", "HIS-HE1" => "H5", "HIS-HE2" => "H", "HIS-N" => "N", "HIS-ND1" => "NA", "HIS-NE2" => "NB", "HIS-O" => "O",
         "HIE-C" => "C", "HIE-CA" => "CT", "HIE-CB" => "CT", "HIE-CD2" => "CW", "HIE-CE1" => "CR", "HIE-CG" => "CC", "HIE-H" => "H", "HIE-HA" => "H1", "HIE-HB2" => "HC", "HIE-HB3" => "HC", "HIE-HD2" => "H4", "HIE-HE1" => "H5", "HIE-HE2" => "H", "HIE-N" => "N", "HIE-ND1" => "NB", "HIE-NE2" => "NA", "HIE-O" => "O",
         "HIP-C" => "C", "HIP-CA" => "CT", "HIP-CB" => "CT", "HIP-CD2" => "CW", "HIP-CE1" => "CR", "HIP-CG" => "CC", "HIP-H" => "H", "HIP-HA" => "H1", "HIP-HB2" => "HC", "HIP-HB3" => "HC", "HIP-HD1" => "H", "HIP-HD2" => "H4", "HIP-HE1" => "H5", "HIP-HE2" => "H", "HIP-N" => "N", "HIP-ND1" => "NA", "HIP-NE2" => "NA", "HIP-O" => "O",
         "ILE-C" => "C", "ILE-CA" => "CT", "ILE-CB" => "CT", "ILE-CD1" => "CT", "ILE-CG1" => "CT", "ILE-CG2" => "CT", "ILE-H" => "H", "ILE-HA" => "H1", "ILE-HB" => "HC", "ILE-HD11" => "HC", "ILE-HD12" => "HC", "ILE-HD13" => "HC", "ILE-HG12" => "HC", "ILE-HG13" => "HC", "ILE-HG21" => "HC", "ILE-HG22" => "HC", "ILE-HG23" => "HC", "ILE-N" => "N", "ILE-O" => "O",
@@ -167,7 +167,7 @@ lazy_static! {
         "GLU-C" => 0.5366, "GLU-CA" => 0.0397, "GLU-CB" => 0.056, "GLU-CD" => 0.8054, "GLU-CG" => 0.0136, "GLU-H" => 0.2936, "GLU-HA" => 0.1105, "GLU-HB2" => -0.0173, "GLU-HB3" => -0.0173, "GLU-HG2" => -0.0425, "GLU-HG3" => -0.0425, "GLU-N" => -0.5163, "GLU-O" => -0.5819, "GLU-OE1" => -0.8188, "GLU-OE2" => -0.8188,
         "GLY-C" => 0.5973, "GLY-CA" => -0.0252, "GLY-H" => 0.2719, "GLY-HA2" => 0.0698, "GLY-HA3" => 0.0698, "GLY-N" => -0.4157, "GLY-O" => -0.5679,
         "HID-C" => 0.5973, "HID-CA" => 0.0188, "HID-CB" => -0.0462, "HID-CD2" => 0.1292, "HID-CE1" => 0.2057, "HID-CG" => -0.0266, "HID-H" => 0.2719, "HID-HA" => 0.0881, "HID-HB2" => 0.0402, "HID-HB3" => 0.0402, "HID-HD1" => 0.3649, "HID-HD2" => 0.1147, "HID-HE1" => 0.1392, "HID-N" => -0.4157, "HID-ND1" => -0.3811, "HID-NE2" => -0.5727, "HID-O" => -0.5679,
-        "HIS-C" => 0.5973, "HIS-CA" => 0.0188, "HIS-CB" => -0.0462, "HIS-CD2" => 0.1292, "HIS-CE1" => 0.2057, "HIS-CG" => -0.0266, "HIS-H" => 0.2719, "HIS-HA" => 0.0881, "HIS-HB2" => 0.0402, "HIS-HB3" => 0.0402, "HIS-HD1" => 0.3649, "HIS-HD2" => 0.1147, "HIS-HE1" => 0.1392, "HIS-N" => -0.4157, "HIS-ND1" => -0.3811, "HIS-NE2" => -0.5727, "HIS-O" => -0.5679,
+        "HIS-C" => 0.5973, "HIS-CA" => 0.0188, "HIS-CB" => -0.0462, "HIS-CD2" => 0.1292, "HIS-CE1" => 0.2057, "HIS-CG" => -0.0266, "HIS-H" => 0.2719, "HIS-HA" => 0.0881, "HIS-HB2" => 0.0402, "HIS-HB3" => 0.0402, "HIS-HD1" => 0.3649, "HIS-HD2" => 0.1147, "HIS-HE1" => 0.1392, "HIS-HE2" => 0.3339, "HIS-N" => -0.4157, "HIS-ND1" => -0.3811, "HIS-NE2" => -0.5727, "HIS-O" => -0.5679,
         "HIE-C" => 0.5973, "HIE-CA" => -0.0581, "HIE-CB" => -0.0074, "HIE-CD2" => -0.2207, "HIE-CE1" => 0.1635, "HIE-CG" => 0.1868, "HIE-H" => 0.2719, "HIE-HA" => 0.136, "HIE-HB2" => 0.0367, "HIE-HB3" => 0.0367, "HIE-HD2" => 0.1862, "HIE-HE1" => 0.1435, "HIE-HE2" => 0.3339, "HIE-N" => -0.4157, "HIE-ND1" => -0.5432, "HIE-NE2" => -0.2795, "HIE-O" => -0.5679,
         "HIP-C" => 0.7341, "HIP-CA" => -0.1354, "HIP-CB" => -0.0414, "HIP-CD2" => -0.1141, "HIP-CE1" => -0.017, "HIP-CG" => -0.0012, "HIP-H" => 0.2747, "HIP-HA" => 0.1212, "HIP-HB2" => 0.081, "HIP-HB3" => 0.081, "HIP-HD1" => 0.3866, "HIP-HD2" => 0.2317, "HIP-HE1" => 0.2681, "HIP-HE2" => 0.3911, "HIP-N" => -0.3479, "HIP-ND1" => -0.1513, "HIP-NE2" => -0.1718, "HIP-O" => -0.5894,
         "ILE-C" => 0.5973, "ILE-CA" => -0.0597, "ILE-CB" => 0.1303, "ILE-CD1" => -0.066, "ILE-CG1" => -0.043, "ILE-CG2" => -0.3204, "ILE-H" => 0.2719, "ILE-HA" => 0.0869, "ILE-HB" => 0.0187, "ILE-HD11" => 0.0186, "ILE-HD12" => 0.0186, "ILE-HD13" => 0.0186, "ILE-HG12" => 0.0236, "ILE-HG13" => 0.0236, "ILE-HG21" => 0.0882, "ILE-HG22" => 0.0882, "ILE-HG23" => 0.0882, "ILE-N" => -0.4157, "ILE-O" => -0.5679,
@@ -211,7 +211,7 @@ lazy_static! {
         "GLU-C" => 0.5621, "GLU-CA" => 0.0588, "GLU-CB" => 0.0909, "GLU-CD" => 0.8087, "GLU-CG" => -0.0236, "GLU-H1" => 0.2391, "GLU-H2" => 0.2391, "GLU-H3" => 0.2391, "GLU-HA" => 0.1202, "GLU-HB2" => -0.0232, "GLU-HB3" => -0.0232, "GLU-HG2" => -0.0315, "GLU-HG3" => -0.0315, "GLU-N" => 0.0017, "GLU-O" => -0.5889, "GLU-OE1" => -0.8189, "GLU-OE2" => -0.8189,
         "GLY-C" => 0.6163, "GLY-CA" => -0.01, "GLY-H1" => 0.1642, "GLY-H2" => 0.1642, "GLY-H3" => 0.1642, "GLY-HA2" => 0.0895, "GLY-HA3" => 0.0895, "GLY-N" => 0.2943, "GLY-O" => -0.5722,
         "HID-C" => 0.6123, "HID-CA" => 0.0964, "HID-CB" => 0.0259, "HID-CD2" => 0.1046, "HID-CE1" => 0.2127, "HID-CG" => -0.0399, "HID-H1" => 0.1963, "HID-H2" => 0.1963, "HID-H3" => 0.1963, "HID-HA" => 0.0958, "HID-HB2" => 0.0209, "HID-HB3" => 0.0209, "HID-HD1" => 0.3632, "HID-HD2" => 0.1299, "HID-HE1" => 0.1385, "HID-N" => 0.1542, "HID-ND1" => -0.3819, "HID-NE2" => -0.5711, "HID-O" => -0.5713,
-        "HIS-CA" => 0.0964, "HIS-CB" => 0.0259, "HIS-CD2" => 0.1046, "HIS-CE1" => 0.2127, "HIS-CG" => -0.0399, "HIS-H1" => 0.1963, "HIS-H2" => 0.1963, "HIS-H3" => 0.1963, "HIS-HA" => 0.0958, "HIS-HB2" => 0.0209, "HIS-HB3" => 0.0209, "HIS-HD1" => 0.3632, "HIS-HD2" => 0.1299, "HIS-HE1" => 0.1385, "HIS-N" => 0.1542, "HIS-ND1" => -0.3819, "HIS-NE2" => -0.5711, "HIS-O" => -0.5713,
+        "HIS-C" => 0.6123, "HIS-CA" => 0.0964, "HIS-CB" => 0.0259, "HIS-CD2" => 0.1046, "HIS-CE1" => 0.2127, "HIS-CG" => -0.0399, "HIS-H1" => 0.1963, "HIS-H2" => 0.1963, "HIS-H3" => 0.1963, "HIS-HA" => 0.0958, "HIS-HB2" => 0.0209, "HIS-HB3" => 0.0209, "HIS-HD1" => 0.3632, "HIS-HD2" => 0.1299, "HIS-HE1" => 0.1385, "HIS-HE2" => 0.3324, "HIS-N" => 0.1542, "HIS-ND1" => -0.3819, "HIS-NE2" => -0.5711, "HIS-O" => -0.5713,
         "HIE-C" => 0.6123, "HIE-CA" => 0.0236, "HIE-CB" => 0.0489, "HIE-CD2" => -0.2349, "HIE-CE1" => 0.1804, "HIE-CG" => 0.174, "HIE-H1" => 0.2016, "HIE-H2" => 0.2016, "HIE-H3" => 0.2016, "HIE-HA" => 0.138, "HIE-HB2" => 0.0223, "HIE-HB3" => 0.0223, "HIE-HD2" => 0.1963, "HIE-HE1" => 0.1397, "HIE-HE2" => 0.3324, "HIE-N" => 0.1472, "HIE-ND1" => -0.5579, "HIE-NE2" => -0.2781, "HIE-O" => -0.5713,
         "HIP-C" => 0.7214, "HIP-CA" => 0.0581, "HIP-CB" => 0.0484, "HIP-CD2" => -0.1433, "HIP-CE1" => -0.0011, "HIP-CG" => -0.0236, "HIP-H1" => 0.1704, "HIP-H2" => 0.1704, "HIP-H3" => 0.1704, "HIP-HA" => 0.1047, "HIP-HB2" => 0.0531, "HIP-HB3" => 0.0531, "HIP-HD1" => 0.3821, "HIP-HD2" => 0.2495, "HIP-HE1" => 0.2645, "HIP-HE2" => 0.3921, "HIP-N" => 0.256, "HIP-ND1" => -0.151, "HIP-NE2" => -0.1739, "HIP-O" => -0.6013,
         "ILE-C" => 0.6123, "ILE-CA" => 0.0257, "ILE-CB" => 0.1885, "ILE-CD1" => -0.0908, "ILE-CG1" => -0.0387, "ILE-CG2" => -0.372, "ILE-H1" => 0.2329, "ILE-H2" => 0.2329, "ILE-H3" => 0.2329, "ILE-HA" => 0.1031, "ILE-HB" => 0.0213, "ILE-HD11" => 0.0226, "ILE-HD12" => 0.0226, "ILE-HD13" => 0.0226, "ILE-HG12" => 0.0201, "ILE-HG13" => 0.0201, "ILE-HG21" => 0.0947, "ILE-HG22" => 0.0947, "ILE-HG23" => 0.0947, "ILE-N" => 0.0311, "ILE-O" => -0.5713,