"""AMBER ff14SB force field partial charges for charge embedding."""
[docs]def get_ff14SB_dict():
"""Return the ff14SB partial charge dictionary.
Returns
-------
dict
Nested dict keyed by residue name then atom name, with partial
charge values from the AMBER ff14SB force field (plus TIP3P water
and common ion charges).
"""
ff14SB_dict = {
"DUM": {
"M": -0.0,
},
"ALA": {
"N": -0.4157,
"H": 0.2719,
"CA": 0.0337,
"HA": 0.0823,
"CB": -0.1825,
"HB1": 0.0603,
"HB2": 0.0603,
"HB3": 0.0603,
"C": 0.5973,
"O": -0.5679,
},
"ARG": {
"N": -0.3479,
"H": 0.2747,
"CA": -0.2637,
"HA": 0.156,
"CB": -0.0007,
"HB2": 0.0327,
"HB3": 0.0327,
"CG": 0.039,
"HG2": 0.0285,
"HG3": 0.0285,
"CD": 0.0486,
"HD2": 0.0687,
"HD3": 0.0687,
"NE": -0.5295,
"HE": 0.3456,
"CZ": 0.8076,
"NH1": -0.8627,
"HH11": 0.4478,
"HH12": 0.4478,
"NH2": -0.8627,
"HH21": 0.4478,
"HH22": 0.4478,
"C": 0.7341,
"O": -0.5894,
},
"ASN": {
"N": -0.4157,
"H": 0.2719,
"CA": 0.0143,
"HA": 0.1048,
"CB": -0.2041,
"HB2": 0.0797,
"HB3": 0.0797,
"CG": 0.713,
"OD1": -0.5931,
"ND2": -0.9191,
"HD21": 0.4196,
"HD22": 0.4196,
"C": 0.5973,
"O": -0.5679,
},
"ASP": {
"N": -0.5163,
"H": 0.2936,
"CA": 0.0381,
"HA": 0.088,
"CB": -0.0303,
"HB2": -0.0122,
"HB3": -0.0122,
"CG": 0.7994,
"OD1": -0.8014,
"OD2": -0.8014,
"C": 0.5366,
"O": -0.5819,
},
"CYS": {
"N": -0.4157,
"H": 0.2719,
"CA": 0.0213,
"HA": 0.1124,
"CB": -0.1231,
"HB2": 0.1112,
"HB3": 0.1112,
"SG": -0.3119,
"HG": 0.1933,
"C": 0.5973,
"O": -0.5679,
},
"GLU": {
"N": -0.5163,
"H": 0.2936,
"CA": 0.0397,
"HA": 0.1105,
"CB": 0.056,
"HB2": -0.0173,
"HB3": -0.0173,
"CG": 0.0136,
"HG2": -0.0425,
"HG3": -0.0425,
"CD": 0.8054,
"OE1": -0.8188,
"OE2": -0.8188,
"C": 0.5366,
"O": -0.5819,
},
"GLN": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0031,
"HA": 0.085,
"CB": -0.0036,
"HB2": 0.0171,
"HB3": 0.0171,
"CG": -0.0645,
"HG2": 0.0352,
"HG3": 0.0352,
"CD": 0.6951,
"OE1": -0.6086,
"NE2": -0.9407,
"HE21": 0.4251,
"HE22": 0.4251,
"C": 0.5973,
"O": -0.567,
},
"PHE": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0024,
"HA": 0.0978,
"CB": -0.0343,
"HB2": 0.0295,
"HB3": 0.0295,
"CG": 0.0118,
"CD1": -0.1256,
"HD1": 0.133,
"CE1": -0.1704,
"HE1": 0.143,
"CZ": -0.1072,
"HZ": 0.1297,
"CE2": -0.1704,
"HE2": 0.143,
"CD2": -0.1256,
"HD2": 0.133,
"C": 0.5973,
"O": -0.5679,
},
"GLY": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0252,
"HA2": 0.0698,
"HA3": 0.0698,
"C": 0.5973,
"O": -0.5679,
},
"ILE": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0597,
"HA": 0.0869,
"CB": 0.1303,
"HB": 0.0187,
"CG2": -0.3204,
"HG21": 0.0882,
"HG22": 0.0882,
"HG23": 0.0882,
"CG1": -0.043,
"HG12": 0.0236,
"HG13": 0.0236,
"CD1": -0.066,
"HD11": 0.0186,
"HD12": 0.0186,
"HD13": 0.0186,
"C": 0.5973,
"O": -0.5679,
},
"LEU": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0518,
"HA": 0.0922,
"CB": -0.1102,
"HB2": 0.0457,
"HB3": 0.0457,
"CG": 0.3531,
"HG": -0.0361,
"CD1": -0.4121,
"HD11": 0.1,
"HD12": 0.1,
"HD13": 0.1,
"CD2": -0.4121,
"HD21": 0.1,
"HD22": 0.1,
"HD23": 0.1,
"C": 0.5973,
"O": -0.5679,
},
"LYS": {
"N": -0.3479,
"H": 0.2747,
"CA": -0.24,
"HA": 0.1426,
"CB": -0.0094,
"HB2": 0.0362,
"HB3": 0.0362,
"CG": 0.0187,
"HG2": 0.0103,
"HG3": 0.0103,
"CD": -0.0479,
"HD2": 0.0621,
"HD3": 0.0621,
"CE": -0.0143,
"HE2": 0.1135,
"HE3": 0.1135,
"NZ": -0.3854,
"HZ1": 0.34,
"HZ2": 0.34,
"HZ3": 0.34,
"C": 0.7341,
"O": -0.5894,
},
"MET": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0237,
"HA": 0.088,
"CB": 0.0342,
"HB2": 0.0241,
"HB3": 0.0241,
"CG": 0.0018,
"HG2": 0.044,
"HG3": 0.044,
"SD": -0.2737,
"CE": -0.0536,
"HE1": 0.0684,
"HE2": 0.0684,
"HE3": 0.0684,
"C": 0.5973,
"O": -0.5679,
},
"PRO": {
"N": -0.2548,
"CD": 0.0192,
"HD2": 0.0391,
"HD3": 0.0391,
"CG": 0.0189,
"HG2": 0.0213,
"HG3": 0.0213,
"CB": -0.007,
"HB2": 0.0253,
"HB3": 0.0253,
"CA": -0.0266,
"HA": 0.0641,
"C": 0.5896,
"O": -0.5748,
},
"SER": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0249,
"HA": 0.0843,
"CB": 0.2117,
"HB2": 0.0352,
"HB3": 0.0352,
"OG": -0.6546,
"HG": 0.4275,
"C": 0.5973,
"O": -0.5679,
},
"THR": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0389,
"HA": 0.1007,
"CB": 0.3654,
"HB": 0.0043,
"CG2": -0.2438,
"HG21": 0.0642,
"HG22": 0.0642,
"HG23": 0.0642,
"OG1": -0.6761,
"HG1": 0.4102,
"C": 0.5973,
"O": -0.5679,
},
"TRP": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0275,
"HA": 0.1123,
"CB": -0.005,
"HB2": 0.0339,
"HB3": 0.0339,
"CG": -0.1415,
"CD1": -0.1638,
"HD1": 0.2062,
"NE1": -0.3418,
"HE1": 0.3412,
"CE2": 0.138,
"CZ2": -0.2601,
"HZ2": 0.1572,
"CH2": -0.1134,
"HH2": 0.1417,
"CZ3": -0.1972,
"HZ3": 0.1447,
"CE3": -0.2387,
"HE3": 0.17,
"CD2": 0.1243,
"C": 0.5973,
"O": -0.5679,
},
"TYR": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0014,
"HA": 0.0876,
"CB": -0.0152,
"HB2": 0.0295,
"HB3": 0.0295,
"CG": -0.0011,
"CD1": -0.1906,
"HD1": 0.1699,
"CE1": -0.2341,
"HE1": 0.1656,
"CZ": 0.3226,
"OH": -0.5579,
"HH": 0.3992,
"CE2": -0.2341,
"HE2": 0.1656,
"CD2": -0.1906,
"HD2": 0.1699,
"C": 0.5973,
"O": -0.5679,
},
"VAL": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0875,
"HA": 0.0969,
"CB": 0.2985,
"HB": -0.0297,
"CG1": -0.3192,
"HG11": 0.0791,
"HG12": 0.0791,
"HG13": 0.0791,
"CG2": -0.3192,
"HG21": 0.0791,
"HG22": 0.0791,
"HG23": 0.0791,
"C": 0.5973,
"O": -0.5679,
},
"HOH": {
"O": -0.83,
"H1": 0.415,
"H2": 0.415,
},
"WAT": {
"O": -0.83,
"H1": 0.415,
"H2": 0.415,
},
"HIP": {
"N": -0.3479,
"H": 0.2747,
"CA": -0.1354,
"HA": 0.1212,
"CB": -0.0414,
"HB2": 0.081,
"HB3": 0.081,
"CG": -0.0012,
"ND1": -0.1513,
"HD1": 0.3866,
"CE1": -0.017,
"HE1": 0.2681,
"NE2": -0.1718,
"HE2": 0.3911,
"CD2": -0.1141,
"HD2": 0.2317,
"C": 0.7341,
"O": -0.5894,
},
"HIE": {
"N": -0.4157,
"H": 0.2719,
"CA": -0.0581,
"HA": 0.136,
"CB": -0.0074,
"HB2": 0.0367,
"HB3": 0.0367,
"CG": 0.1868,
"ND1": -0.5432,
"CE1": 0.1635,
"HE1": 0.1435,
"NE2": -0.2795,
"HE2": 0.3339,
"CD2": -0.2207,
"HD2": 0.1862,
"C": 0.5973,
"O": -0.5679,
},
"HID": {
"N": -0.4157,
"H": 0.2719,
"CA": 0.0188,
"HA": 0.0881,
"CB": -0.0462,
"HB2": 0.0402,
"HB3": 0.0402,
"CG": -0.0266,
"ND1": -0.3811,
"HD1": 0.3649,
"CE1": 0.2057,
"HE1": 0.1392,
"NE2": -0.5727,
"CD2": 0.1292,
"HD2": 0.1147,
"C": 0.5973,
"O": -0.5679,
},
"CALA": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.1747,
"HA": 0.1067,
"CB": -0.2093,
"HB1": 0.0764,
"HB2": 0.0764,
"HB3": 0.0764,
"C": 0.7731,
"O": -0.8055,
"OXT": -0.8055,
},
"CARG": {
"N": -0.3481,
"H": 0.2764,
"CA": -0.3068,
"HA": 0.1447,
"CB": -0.0374,
"HB2": 0.0371,
"HB3": 0.0371,
"CG": 0.0744,
"HG2": 0.0185,
"HG3": 0.0185,
"CD": 0.1114,
"HD2": 0.0468,
"HD3": 0.0468,
"NE": -0.5564,
"HE": 0.3479,
"CZ": 0.8368,
"NH1": -0.8737,
"HH11": 0.4493,
"HH12": 0.4493,
"NH2": -0.8737,
"HH21": 0.4493,
"HH22": 0.4493,
"C": 0.8557,
"O": -0.8266,
"OXT": -0.8266,
},
"CASN": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.208,
"HA": 0.1358,
"CB": -0.2299,
"HB2": 0.1023,
"HB3": 0.1023,
"CG": 0.7153,
"OD1": -0.601,
"ND2": -0.9084,
"HD21": 0.415,
"HD22": 0.415,
"C": 0.805,
"O": -0.8147,
"OXT": -0.8147,
},
"CASP": {
"N": -0.5192,
"H": 0.3055,
"CA": -0.1817,
"HA": 0.1046,
"CB": -0.0677,
"HB2": -0.0212,
"HB3": -0.0212,
"CG": 0.8851,
"OD1": -0.8162,
"OD2": -0.8162,
"C": 0.7256,
"O": -0.7887,
"OXT": -0.7887,
},
"CCYS": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.1635,
"HA": 0.1396,
"CB": -0.1996,
"HB2": 0.1437,
"HB3": 0.1437,
"SG": -0.3102,
"HG": 0.2068,
"C": 0.7497,
"O": -0.7981,
"OXT": -0.7981,
},
"CCYX": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.1318,
"HA": 0.0938,
"CB": -0.1943,
"HB2": 0.1228,
"HB3": 0.1228,
"SG": -0.0529,
"C": 0.7618,
"O": -0.8041,
"OXT": -0.8041,
},
"CGLN": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2248,
"HA": 0.1232,
"CB": -0.0664,
"HB2": 0.0452,
"HB3": 0.0452,
"CG": -0.021,
"HG2": 0.0203,
"HG3": 0.0203,
"CD": 0.7093,
"OE1": -0.6098,
"NE2": -0.9574,
"HE21": 0.4304,
"HE22": 0.4304,
"C": 0.7775,
"O": -0.8042,
"OXT": -0.8042,
},
"CGLU": {
"N": -0.5192,
"H": 0.3055,
"CA": -0.2059,
"HA": 0.1399,
"CB": 0.0071,
"HB2": -0.0078,
"HB3": -0.0078,
"CG": 0.0675,
"HG2": -0.0548,
"HG3": -0.0548,
"CD": 0.8183,
"OE1": -0.822,
"OE2": -0.822,
"C": 0.742,
"O": -0.793,
"OXT": -0.793,
},
"CGLY": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2493,
"HA2": 0.1056,
"HA3": 0.1056,
"C": 0.7231,
"O": -0.7855,
"OXT": -0.7855,
},
"CHID": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.1739,
"HA": 0.11,
"CB": -0.1046,
"HB2": 0.0565,
"HB3": 0.0565,
"CG": 0.0293,
"ND1": -0.3892,
"HD1": 0.3755,
"CE1": 0.1925,
"HE1": 0.1418,
"NE2": -0.5629,
"CD2": 0.1001,
"HD2": 0.1241,
"C": 0.7615,
"O": -0.8016,
"OXT": -0.8016,
},
"CHIE": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2699,
"HA": 0.165,
"CB": -0.1068,
"HB2": 0.062,
"HB3": 0.062,
"CG": 0.2724,
"ND1": -0.5517,
"CE1": 0.1558,
"HE1": 0.1448,
"NE2": -0.267,
"HE2": 0.3319,
"CD2": -0.2588,
"HD2": 0.1957,
"C": 0.7916,
"O": -0.8065,
"OXT": -0.8065,
},
"CHIP": {
"N": -0.3481,
"H": 0.2764,
"CA": -0.1445,
"HA": 0.1115,
"CB": -0.08,
"HB2": 0.0868,
"HB3": 0.0868,
"CG": 0.0298,
"ND1": -0.1501,
"HD1": 0.3883,
"CE1": -0.0251,
"HE1": 0.2694,
"NE2": -0.1683,
"HE2": 0.3913,
"CD2": -0.1256,
"HD2": 0.2336,
"C": 0.8032,
"O": -0.8177,
"OXT": -0.8177,
},
"CHYP": {
"N": -0.2802,
"CD": 0.0778,
"HD22": 0.0331,
"HD23": 0.0331,
"CG": 0.081,
"HG": 0.0416,
"OD1": -0.6134,
"HD1": 0.3851,
"CB": 0.0547,
"HB2": 0.0426,
"HB3": 0.0426,
"CA": -0.0993,
"HA": 0.0776,
"C": 0.6631,
"O": -0.7697,
"OXT": -0.7697,
},
"CILE": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.31,
"HA": 0.1375,
"CB": 0.0363,
"HB": 0.0766,
"CG2": -0.3498,
"HG21": 0.1021,
"HG22": 0.1021,
"HG23": 0.1021,
"CG1": -0.0323,
"HG12": 0.0321,
"HG13": 0.0321,
"CD1": -0.0699,
"HD11": 0.0196,
"HD12": 0.0196,
"HD13": 0.0196,
"C": 0.8343,
"O": -0.819,
"OXT": -0.819,
},
"CLEU": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2847,
"HA": 0.1346,
"CB": -0.2469,
"HB2": 0.0974,
"HB3": 0.0974,
"CG": 0.3706,
"HG": -0.0374,
"CD1": -0.4163,
"HD11": 0.1038,
"HD12": 0.1038,
"HD13": 0.1038,
"CD2": -0.4163,
"HD21": 0.1038,
"HD22": 0.1038,
"HD23": 0.1038,
"C": 0.8326,
"O": -0.8199,
"OXT": -0.8199,
},
"CLYS": {
"N": -0.3481,
"H": 0.2764,
"CA": -0.2903,
"HA": 0.1438,
"CB": -0.0538,
"HB2": 0.0482,
"HB3": 0.0482,
"CG": 0.0227,
"HG2": 0.0134,
"HG3": 0.0134,
"CD": -0.0392,
"HD2": 0.0611,
"HD3": 0.0611,
"CE": -0.0176,
"HE2": 0.1121,
"HE3": 0.1121,
"NZ": -0.3741,
"HZ1": 0.3374,
"HZ2": 0.3374,
"HZ3": 0.3374,
"C": 0.8488,
"O": -0.8252,
"OXT": -0.8252,
},
"CMET": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2597,
"HA": 0.1277,
"CB": -0.0236,
"HB2": 0.048,
"HB3": 0.048,
"CG": 0.0492,
"HG2": 0.0317,
"HG3": 0.0317,
"SD": -0.2692,
"CE": -0.0376,
"HE1": 0.0625,
"HE2": 0.0625,
"HE3": 0.0625,
"C": 0.8013,
"O": -0.8105,
"OXT": -0.8105,
},
"CPHE": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.1825,
"HA": 0.1098,
"CB": -0.0959,
"HB2": 0.0443,
"HB3": 0.0443,
"CG": 0.0552,
"CD1": -0.13,
"HD1": 0.1408,
"CE1": -0.1847,
"HE1": 0.1461,
"CZ": -0.0944,
"HZ": 0.128,
"CE2": -0.1847,
"HE2": 0.1461,
"CD2": -0.13,
"HD2": 0.1408,
"C": 0.766,
"O": -0.8026,
"OXT": -0.8026,
},
"CPRO": {
"N": -0.2802,
"CD": 0.0434,
"HD2": 0.0331,
"HD3": 0.0331,
"CG": 0.0466,
"HG2": 0.0172,
"HG3": 0.0172,
"CB": -0.0543,
"HB2": 0.0381,
"HB3": 0.0381,
"CA": -0.1336,
"HA": 0.0776,
"C": 0.6631,
"O": -0.7697,
"OXT": -0.7697,
},
"CSER": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2722,
"HA": 0.1304,
"CB": 0.1123,
"HB2": 0.0813,
"HB3": 0.0813,
"OG": -0.6514,
"HG": 0.4474,
"C": 0.8113,
"O": -0.8132,
"OXT": -0.8132,
},
"CTHR": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.242,
"HA": 0.1207,
"CB": 0.3025,
"HB": 0.0078,
"CG2": -0.1853,
"HG21": 0.0586,
"HG22": 0.0586,
"HG23": 0.0586,
"OG1": -0.6496,
"HG1": 0.4119,
"C": 0.781,
"O": -0.8044,
"OXT": -0.8044,
},
"CTRP": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2084,
"HA": 0.1272,
"CB": -0.0742,
"HB2": 0.0497,
"HB3": 0.0497,
"CG": -0.0796,
"CD1": -0.1808,
"HD1": 0.2043,
"NE1": -0.3316,
"HE1": 0.3413,
"CE2": 0.1222,
"CZ2": -0.2594,
"HZ2": 0.1567,
"CH2": -0.102,
"HH2": 0.1401,
"CZ3": -0.2287,
"HZ3": 0.1507,
"CE3": -0.1837,
"HE3": 0.1491,
"CD2": 0.1078,
"C": 0.7658,
"O": -0.8011,
"OXT": -0.8011,
},
"CTYR": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.2015,
"HA": 0.1092,
"CB": -0.0752,
"HB2": 0.049,
"HB3": 0.049,
"CG": 0.0243,
"CD1": -0.1922,
"HD1": 0.178,
"CE1": -0.2458,
"HE1": 0.1673,
"CZ": 0.3395,
"OH": -0.5643,
"HH": 0.4017,
"CE2": -0.2458,
"HE2": 0.1673,
"CD2": -0.1922,
"HD2": 0.178,
"C": 0.7817,
"O": -0.807,
"OXT": -0.807,
},
"CVAL": {
"N": -0.3821,
"H": 0.2681,
"CA": -0.3438,
"HA": 0.1438,
"CB": 0.194,
"HB": 0.0308,
"CG1": -0.3064,
"HG11": 0.0836,
"HG12": 0.0836,
"HG13": 0.0836,
"CG2": -0.3064,
"HG21": 0.0836,
"HG22": 0.0836,
"HG23": 0.0836,
"C": 0.835,
"O": -0.8173,
"OXT": -0.8173,
},
"NME": {
"N": -0.4157,
"H": 0.2719,
"C": -0.149,
"H1": 0.0976,
"H2": 0.0976,
"H3": 0.0976,
},
"ACE": {
"H1": 0.1123,
"CH3": -0.3662,
"H2": 0.1123,
"H3": 0.1123,
"C": 0.5972,
"O": -0.5679,
},
"NALA": {
"N": 0.1414,
"H1": 0.1997,
"H2": 0.1997,
"H3": 0.1997,
"CA": 0.0962,
"HA": 0.0889,
"CB": -0.0597,
"HB1": 0.03,
"HB2": 0.03,
"HB3": 0.03,
"C": 0.6163,
"O": -0.5722,
},
"NARG": {
"N": 0.1305,
"H1": 0.2083,
"H2": 0.2083,
"H3": 0.2083,
"CA": -0.0223,
"HA": 0.1242,
"CB": 0.0118,
"HB2": 0.0226,
"HB3": 0.0226,
"CG": 0.0236,
"HG2": 0.0309,
"HG3": 0.0309,
"CD": 0.0935,
"HD2": 0.0527,
"HD3": 0.0527,
"NE": -0.565,
"HE": 0.3592,
"CZ": 0.8281,
"NH1": -0.8693,
"HH11": 0.4494,
"HH12": 0.4494,
"NH2": -0.8693,
"HH21": 0.4494,
"HH22": 0.4494,
"C": 0.7214,
"O": -0.6013,
},
"NASN": {
"N": 0.1801,
"H1": 0.1921,
"H2": 0.1921,
"H3": 0.1921,
"CA": 0.0368,
"HA": 0.1231,
"CB": -0.0283,
"HB2": 0.0515,
"HB3": 0.0515,
"CG": 0.5833,
"OD1": -0.5744,
"ND2": -0.8634,
"HD21": 0.4097,
"HD22": 0.4097,
"C": 0.6163,
"O": -0.5722,
},
"NASP": {
"N": 0.0782,
"H1": 0.22,
"H2": 0.22,
"H3": 0.22,
"CA": 0.0292,
"HA": 0.1141,
"CB": -0.0235,
"HB2": -0.0169,
"HB3": -0.0169,
"CG": 0.8194,
"OD1": -0.8084,
"OD2": -0.8084,
"C": 0.5621,
"O": -0.5889,
},
"NCYS": {
"N": 0.1325,
"H1": 0.2023,
"H2": 0.2023,
"H3": 0.2023,
"CA": 0.0927,
"HA": 0.1411,
"CB": -0.1195,
"HB2": 0.1188,
"HB3": 0.1188,
"SG": -0.3298,
"HG": 0.1975,
"C": 0.6123,
"O": -0.5713,
},
"NCYX": {
"N": 0.2069,
"H1": 0.1815,
"H2": 0.1815,
"H3": 0.1815,
"CA": 0.1055,
"HA": 0.0922,
"CB": -0.0277,
"HB2": 0.068,
"HB3": 0.068,
"SG": -0.0984,
"C": 0.6123,
"O": -0.5713,
},
"NGLN": {
"N": 0.1493,
"H1": 0.1996,
"H2": 0.1996,
"H3": 0.1996,
"CA": 0.0536,
"HA": 0.1015,
"CB": 0.0651,
"HB2": 0.005,
"HB3": 0.005,
"CG": -0.0903,
"HG2": 0.0331,
"HG3": 0.0331,
"CD": 0.7354,
"OE1": -0.6133,
"NE2": -1.0031,
"HE21": 0.4429,
"HE22": 0.4429,
"C": 0.6123,
"O": -0.5713,
},
"NGLU": {
"N": 0.0017,
"H1": 0.2391,
"H2": 0.2391,
"H3": 0.2391,
"CA": 0.0588,
"HA": 0.1202,
"CB": 0.0909,
"HB2": -0.0232,
"HB3": -0.0232,
"CG": -0.0236,
"HG2": -0.0315,
"HG3": -0.0315,
"CD": 0.8087,
"OE1": -0.8189,
"OE2": -0.8189,
"C": 0.5621,
"O": -0.5889,
},
"NGLY": {
"N": 0.2943,
"H1": 0.1642,
"H2": 0.1642,
"H3": 0.1642,
"CA": -0.01,
"HA2": 0.0895,
"HA3": 0.0895,
"C": 0.6163,
"O": -0.5722,
},
"NHID": {
"N": 0.1542,
"H1": 0.1963,
"H2": 0.1963,
"H3": 0.1963,
"CA": 0.0964,
"HA": 0.0958,
"CB": 0.0259,
"HB2": 0.0209,
"HB3": 0.0209,
"CG": -0.0399,
"ND1": -0.3819,
"HD1": 0.3632,
"CE1": 0.2127,
"HE1": 0.1385,
"NE2": -0.5711,
"CD2": 0.1046,
"HD2": 0.1299,
"C": 0.6123,
"O": -0.5713,
},
"NHIE": {
"N": 0.1472,
"H1": 0.2016,
"H2": 0.2016,
"H3": 0.2016,
"CA": 0.0236,
"HA": 0.138,
"CB": 0.0489,
"HB2": 0.0223,
"HB3": 0.0223,
"CG": 0.174,
"ND1": -0.5579,
"CE1": 0.1804,
"HE1": 0.1397,
"NE2": -0.2781,
"HE2": 0.3324,
"CD2": -0.2349,
"HD2": 0.1963,
"C": 0.6123,
"O": -0.5713,
},
"NHIP": {
"N": 0.256,
"H1": 0.1704,
"H2": 0.1704,
"H3": 0.1704,
"CA": 0.0581,
"HA": 0.1047,
"CB": 0.0484,
"HB2": 0.0531,
"HB3": 0.0531,
"CG": -0.0236,
"ND1": -0.151,
"HD1": 0.3821,
"CE1": -0.0011,
"HE1": 0.2645,
"NE2": -0.1739,
"HE2": 0.3921,
"CD2": -0.1433,
"HD2": 0.2495,
"C": 0.7214,
"O": -0.6013,
},
"NILE": {
"N": 0.0311,
"H1": 0.2329,
"H2": 0.2329,
"H3": 0.2329,
"CA": 0.0257,
"HA": 0.1031,
"CB": 0.1885,
"HB": 0.0213,
"CG2": -0.372,
"HG21": 0.0947,
"HG22": 0.0947,
"HG23": 0.0947,
"CG1": -0.0387,
"HG12": 0.0201,
"HG13": 0.0201,
"CD1": -0.0908,
"HD11": 0.0226,
"HD12": 0.0226,
"HD13": 0.0226,
"C": 0.6123,
"O": -0.5713,
},
"NLEU": {
"N": 0.101,
"H1": 0.2148,
"H2": 0.2148,
"H3": 0.2148,
"CA": 0.0104,
"HA": 0.1053,
"CB": -0.0244,
"HB2": 0.0256,
"HB3": 0.0256,
"CG": 0.3421,
"HG": -0.038,
"CD1": -0.4106,
"HD11": 0.098,
"HD12": 0.098,
"HD13": 0.098,
"CD2": -0.4104,
"HD21": 0.098,
"HD22": 0.098,
"HD23": 0.098,
"C": 0.6123,
"O": -0.5713,
},
"NLYS": {
"N": 0.0966,
"H1": 0.2165,
"H2": 0.2165,
"H3": 0.2165,
"CA": -0.0015,
"HA": 0.118,
"CB": 0.0212,
"HB2": 0.0283,
"HB3": 0.0283,
"CG": -0.0048,
"HG2": 0.0121,
"HG3": 0.0121,
"CD": -0.0608,
"HD2": 0.0633,
"HD3": 0.0633,
"CE": -0.0181,
"HE2": 0.1171,
"HE3": 0.1171,
"NZ": -0.3764,
"HZ1": 0.3382,
"HZ2": 0.3382,
"HZ3": 0.3382,
"C": 0.7214,
"O": -0.6013,
},
"NMET": {
"N": 0.1592,
"H1": 0.1984,
"H2": 0.1984,
"H3": 0.1984,
"CA": 0.0221,
"HA": 0.1116,
"CB": 0.0865,
"HB2": 0.0125,
"HB3": 0.0125,
"CG": 0.0334,
"HG2": 0.0292,
"HG3": 0.0292,
"SD": -0.2774,
"CE": -0.0341,
"HE1": 0.0597,
"HE2": 0.0597,
"HE3": 0.0597,
"C": 0.6123,
"O": -0.5713,
},
"NPHE": {
"N": 0.1737,
"H1": 0.1921,
"H2": 0.1921,
"H3": 0.1921,
"CA": 0.0733,
"HA": 0.1041,
"CB": 0.033,
"HB2": 0.0104,
"HB3": 0.0104,
"CG": 0.0031,
"CD1": -0.1392,
"HD1": 0.1374,
"CE1": -0.1602,
"HE1": 0.1433,
"CZ": -0.1208,
"HZ": 0.1329,
"CE2": -0.1603,
"HE2": 0.1433,
"CD2": -0.1391,
"HD2": 0.1374,
"C": 0.6123,
"O": -0.5713,
},
"NPRO": {
"N": -0.202,
"H2": 0.312,
"H3": 0.312,
"CD": -0.012,
"HD2": 0.1,
"HD3": 0.1,
"CG": -0.121,
"HG2": 0.1,
"HG3": 0.1,
"CB": -0.115,
"HB2": 0.1,
"HB3": 0.1,
"CA": 0.1,
"HA": 0.1,
"C": 0.526,
"O": -0.5,
},
"NSER": {
"N": 0.1849,
"H1": 0.1898,
"H2": 0.1898,
"H3": 0.1898,
"CA": 0.0567,
"HA": 0.0782,
"CB": 0.2596,
"HB2": 0.0273,
"HB3": 0.0273,
"OG": -0.6714,
"HG": 0.4239,
"C": 0.6163,
"O": -0.5722,
},
"NTHR": {
"N": 0.1812,
"H1": 0.1934,
"H2": 0.1934,
"H3": 0.1934,
"CA": 0.0034,
"HA": 0.1087,
"CB": 0.4514,
"HB": -0.0323,
"CG2": -0.2554,
"HG21": 0.0627,
"HG22": 0.0627,
"HG23": 0.0627,
"OG1": -0.6764,
"HG1": 0.407,
"C": 0.6163,
"O": -0.5722,
},
"NTRP": {
"N": 0.1913,
"H1": 0.1888,
"H2": 0.1888,
"H3": 0.1888,
"CA": 0.0421,
"HA": 0.1162,
"CB": 0.0543,
"HB2": 0.0222,
"HB3": 0.0222,
"CG": -0.1654,
"CD1": -0.1788,
"HD1": 0.2195,
"NE1": -0.3444,
"HE1": 0.3412,
"CE2": 0.1575,
"CZ2": -0.271,
"HZ2": 0.1589,
"CH2": -0.108,
"HH2": 0.1411,
"CZ3": -0.2034,
"HZ3": 0.1458,
"CE3": -0.2265,
"HE3": 0.1646,
"CD2": 0.1132,
"C": 0.6123,
"O": -0.5713,
},
"NTYR": {
"N": 0.194,
"H1": 0.1873,
"H2": 0.1873,
"H3": 0.1873,
"CA": 0.057,
"HA": 0.0983,
"CB": 0.0659,
"HB2": 0.0102,
"HB3": 0.0102,
"CG": -0.0205,
"CD1": -0.2002,
"HD1": 0.172,
"CE1": -0.2239,
"HE1": 0.165,
"CZ": 0.3139,
"OH": -0.5578,
"HH": 0.4001,
"CE2": -0.2239,
"HE2": 0.165,
"CD2": -0.2002,
"HD2": 0.172,
"C": 0.6123,
"O": -0.5713,
},
"NVAL": {
"N": 0.0577,
"H1": 0.2272,
"H2": 0.2272,
"H3": 0.2272,
"CA": -0.0054,
"HA": 0.1093,
"CB": 0.3196,
"HB": -0.0221,
"CG1": -0.3129,
"HG11": 0.0735,
"HG12": 0.0735,
"HG13": 0.0735,
"CG2": -0.3129,
"HG21": 0.0735,
"HG22": 0.0735,
"HG23": 0.0735,
"C": 0.6163,
"O": -0.5722,
},
}
return ff14SB_dict