FMO DATABASE

FMODB ID: GVK71

Calculation Name: 5YBE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5YBE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QXL2

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2913019.021126
FMO2-HF: Nuclear repulsion	2813801.675921
FMO2-HF: Total energy	-99217.345205
FMO2-MP2: Total energy	-99497.927826

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1081:GLU)

Summations of interaction energy for fragment #1(A:1081:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.393	-0.392	-0.002	-1.135	-1.864	-0.002

Interaction energy analysis for fragmet #1(A:1081:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.051

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1083	GLU	-1	-0.961	-0.972	3.495	-8.479	-6.395	-0.009	-0.799	-1.275	-0.002
4	A	1084	LYS	1	0.823	0.906	3.558	9.171	9.943	0.008	-0.328	-0.453	0.000
5	A	1085	GLU	-1	-0.953	-0.979	5.105	-3.021	-2.876	-0.001	-0.008	-0.136	0.000
6	A	1086	GLU	-1	-0.901	-0.938	6.443	-2.937	-2.937	0.000	0.000	0.000	0.000
7	A	1087	ILE	0	-0.003	-0.002	9.418	0.627	0.627	0.000	0.000	0.000	0.000
8	A	1088	ARG	1	0.781	0.879	11.505	0.947	0.947	0.000	0.000	0.000	0.000
9	A	1089	GLU	-1	-0.920	-0.953	14.143	-1.330	-1.330	0.000	0.000	0.000	0.000
10	A	1090	ARG	1	0.889	0.944	17.398	0.542	0.542	0.000	0.000	0.000	0.000
11	A	1091	TYR	0	-0.013	-0.003	19.533	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	1092	GLU	-1	-0.921	-0.956	23.080	-0.592	-0.592	0.000	0.000	0.000	0.000
13	A	1093	LEU	0	-0.029	-0.017	26.388	0.010	0.010	0.000	0.000	0.000	0.000
14	A	1094	SER	0	0.040	0.025	30.043	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	1095	GLU	-1	-0.821	-0.922	32.380	-0.390	-0.390	0.000	0.000	0.000	0.000
16	A	1096	LYS	1	0.886	0.960	34.986	0.306	0.306	0.000	0.000	0.000	0.000
17	A	1097	MET	0	0.022	0.031	33.095	0.029	0.029	0.000	0.000	0.000	0.000
18	A	1098	LEU	0	0.083	0.043	32.682	0.031	0.031	0.000	0.000	0.000	0.000
19	A	1099	SER	0	-0.021	-0.024	35.235	0.026	0.026	0.000	0.000	0.000	0.000
20	A	1100	ALA	0	-0.025	-0.023	38.647	0.021	0.021	0.000	0.000	0.000	0.000
21	A	1101	CYS	0	0.016	0.008	35.752	0.021	0.021	0.000	0.000	0.000	0.000
22	A	1102	ASN	0	-0.020	-0.017	36.754	0.033	0.033	0.000	0.000	0.000	0.000
23	A	1103	LEU	0	-0.023	-0.012	40.001	0.015	0.015	0.000	0.000	0.000	0.000
24	A	1104	LEU	0	0.015	-0.001	40.069	0.014	0.014	0.000	0.000	0.000	0.000
25	A	1105	LYS	1	0.881	0.943	38.609	0.152	0.152	0.000	0.000	0.000	0.000
26	A	1106	TYR	0	-0.030	-0.014	42.153	0.016	0.016	0.000	0.000	0.000	0.000
27	A	1107	ASN	0	-0.021	-0.022	45.678	0.014	0.014	0.000	0.000	0.000	0.000
28	A	1108	ILE	0	0.026	0.031	43.212	0.009	0.009	0.000	0.000	0.000	0.000
29	A	1109	LYS	1	0.871	0.916	46.031	0.060	0.060	0.000	0.000	0.000	0.000
30	A	1110	ASP	-1	-0.806	-0.889	49.193	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	1111	PRO	0	0.030	0.001	51.107	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	1112	LYS	1	0.940	0.972	52.431	0.073	0.073	0.000	0.000	0.000	0.000
33	A	1113	ALA	0	0.005	0.006	50.745	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	1114	LEU	0	-0.004	0.003	46.424	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	1115	ALA	0	0.010	0.019	49.814	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	1116	SER	0	-0.059	-0.024	51.540	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	1117	LYS	1	0.842	0.878	51.554	0.132	0.132	0.000	0.000	0.000	0.000
38	A	1118	ASP	-1	-0.808	-0.885	50.587	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	1119	MET	0	0.023	0.031	44.703	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	1120	ARG	1	0.947	0.967	46.492	0.104	0.104	0.000	0.000	0.000	0.000
41	A	1121	ILE	0	0.000	0.009	45.060	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	1122	CYS	0	-0.023	0.013	42.309	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	1123	LEU	0	0.002	0.001	41.813	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	1124	ASN	0	0.006	-0.002	41.838	0.004	0.004	0.000	0.000	0.000	0.000
45	A	1125	THR	0	-0.077	-0.039	38.322	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	1126	LEU	0	0.040	-0.001	37.568	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	1127	GLN	0	0.007	0.008	36.973	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	1128	HIS	0	-0.036	-0.024	36.158	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	1129	ASP	-1	-0.796	-0.893	33.527	-0.343	-0.343	0.000	0.000	0.000	0.000
50	A	1130	TRP	0	0.066	0.037	29.953	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	1131	PHE	0	-0.013	0.010	32.516	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	1132	ARG	1	0.791	0.889	30.792	0.358	0.358	0.000	0.000	0.000	0.000
53	A	1133	VAL	0	-0.043	-0.024	27.216	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	1134	SER	0	-0.016	-0.025	27.956	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1135	SER	0	0.016	0.002	29.973	0.029	0.029	0.000	0.000	0.000	0.000
56	A	1136	GLN	0	-0.025	-0.010	29.582	0.008	0.008	0.000	0.000	0.000	0.000
57	A	1137	LYS	1	1.013	1.005	28.757	0.147	0.147	0.000	0.000	0.000	0.000
58	A	1138	SER	0	-0.032	-0.020	26.004	0.020	0.020	0.000	0.000	0.000	0.000
59	A	1139	ALA	0	-0.007	0.022	25.230	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	1140	VAL	0	0.040	0.018	20.237	0.019	0.019	0.000	0.000	0.000	0.000
61	A	1141	PRO	0	0.050	0.015	20.716	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	1142	ALA	0	0.033	0.013	18.345	0.021	0.021	0.000	0.000	0.000	0.000
63	A	1143	MET	0	-0.016	0.001	20.448	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1144	VAL	0	0.014	0.012	23.367	0.017	0.017	0.000	0.000	0.000	0.000
65	A	1145	GLY	0	0.043	0.024	23.300	0.025	0.025	0.000	0.000	0.000	0.000
66	A	1146	ASP	-1	-0.807	-0.890	21.059	-0.539	-0.539	0.000	0.000	0.000	0.000
67	A	1147	TYR	0	-0.012	-0.033	24.031	0.024	0.024	0.000	0.000	0.000	0.000
68	A	1148	ILE	0	0.024	0.022	27.252	0.013	0.013	0.000	0.000	0.000	0.000
69	A	1149	ALA	0	0.000	0.000	25.661	0.016	0.016	0.000	0.000	0.000	0.000
70	A	1150	ALA	0	-0.007	-0.002	27.647	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1151	PHE	0	-0.019	-0.029	29.574	0.002	0.002	0.000	0.000	0.000	0.000
72	A	1152	GLU	-1	-0.842	-0.927	30.672	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	1153	ALA	0	-0.046	-0.016	30.428	0.009	0.009	0.000	0.000	0.000	0.000
74	A	1154	VAL	0	-0.062	-0.011	32.515	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	1155	SER	0	-0.002	-0.031	35.677	0.016	0.016	0.000	0.000	0.000	0.000
76	A	1156	PRO	0	0.139	0.085	35.809	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	1157	ASP	-1	-0.894	-0.926	36.949	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	1158	VAL	0	-0.059	-0.037	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	1159	LEU	0	0.035	0.028	31.844	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	1160	ARG	1	0.896	0.934	35.437	0.025	0.025	0.000	0.000	0.000	0.000
81	A	1161	TYR	0	-0.044	-0.027	38.093	0.006	0.006	0.000	0.000	0.000	0.000
82	A	1162	ILE	0	-0.025	-0.025	34.518	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	1163	ILE	0	0.009	0.005	31.773	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	1164	ASN	0	-0.059	-0.041	35.599	0.013	0.013	0.000	0.000	0.000	0.000
85	A	1165	MET	0	-0.086	-0.017	37.653	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1166	ALA	0	0.019	0.012	39.265	0.002	0.002	0.000	0.000	0.000	0.000
87	A	1167	ASP	-1	-0.746	-0.850	40.366	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	1168	GLY	0	-0.036	-0.023	42.382	0.010	0.010	0.000	0.000	0.000	0.000
89	A	1169	ASN	0	-0.091	-0.046	42.570	0.011	0.011	0.000	0.000	0.000	0.000
90	A	1170	GLY	0	0.021	0.010	44.572	0.011	0.011	0.000	0.000	0.000	0.000
91	A	1171	ASN	0	0.006	0.003	39.181	0.024	0.024	0.000	0.000	0.000	0.000
92	A	1172	THR	0	0.068	0.010	37.579	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	1173	ALA	0	0.041	0.011	32.778	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1174	LEU	0	0.043	0.032	32.757	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	1175	HIS	0	0.009	0.018	34.437	0.003	0.003	0.000	0.000	0.000	0.000
96	A	1176	TYR	0	-0.052	-0.056	33.813	0.007	0.007	0.000	0.000	0.000	0.000
97	A	1177	SER	0	-0.039	-0.030	29.928	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	1178	VAL	0	0.002	0.006	30.599	0.010	0.010	0.000	0.000	0.000	0.000
99	A	1179	SER	0	-0.020	-0.008	33.005	0.009	0.009	0.000	0.000	0.000	0.000
100	A	1180	HIS	0	-0.104	-0.059	29.932	0.001	0.001	0.000	0.000	0.000	0.000
101	A	1181	SER	0	0.010	-0.003	28.798	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	1182	ASN	0	-0.035	-0.004	26.296	0.023	0.023	0.000	0.000	0.000	0.000
103	A	1183	PHE	0	0.055	0.001	25.846	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	1184	GLN	0	-0.005	-0.009	19.334	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	1185	ILE	0	-0.022	-0.008	24.021	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	1186	VAL	0	0.008	0.009	26.615	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1187	LYS	1	0.803	0.879	25.059	-0.264	-0.264	0.000	0.000	0.000	0.000
108	A	1188	LEU	0	-0.029	-0.019	22.849	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	1189	LEU	0	-0.060	-0.036	26.832	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	1190	LEU	0	-0.022	-0.003	30.289	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	1191	ASP	-1	-0.806	-0.904	26.308	0.215	0.215	0.000	0.000	0.000	0.000
112	A	1192	ALA	0	-0.060	-0.020	29.482	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	1193	ASP	-1	-0.905	-0.948	31.422	0.127	0.127	0.000	0.000	0.000	0.000
114	A	1194	VAL	0	-0.116	-0.055	34.518	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	1195	CYS	0	-0.041	-0.010	34.228	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	1196	ASN	0	0.006	-0.002	36.712	0.024	0.024	0.000	0.000	0.000	0.000
117	A	1197	VAL	0	0.033	0.010	36.477	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	1198	ASP	-1	-0.790	-0.884	39.122	0.083	0.083	0.000	0.000	0.000	0.000
119	A	1199	HIS	0	-0.114	-0.047	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1200	GLN	0	0.047	0.022	42.900	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	1201	ASN	0	-0.034	-0.015	42.103	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	1202	LYS	1	0.917	0.943	44.873	0.067	0.067	0.000	0.000	0.000	0.000
123	A	1203	ALA	0	-0.048	-0.023	45.831	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1204	GLY	0	0.019	0.016	47.585	0.005	0.005	0.000	0.000	0.000	0.000
125	A	1205	TYR	0	0.052	0.012	43.682	0.006	0.006	0.000	0.000	0.000	0.000
126	A	1206	THR	0	0.060	0.024	42.030	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	1207	PRO	0	-0.016	-0.019	36.701	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1208	ILE	0	0.086	0.051	37.703	0.006	0.006	0.000	0.000	0.000	0.000
129	A	1209	MET	0	-0.022	0.017	39.293	0.004	0.004	0.000	0.000	0.000	0.000
130	A	1210	LEU	0	-0.037	-0.013	37.504	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1211	ALA	0	-0.007	-0.007	35.223	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1212	ALA	0	-0.002	0.003	36.210	0.014	0.014	0.000	0.000	0.000	0.000
133	A	1213	LEU	0	-0.019	-0.026	38.372	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1214	ALA	0	-0.029	0.008	33.158	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1215	ALA	0	0.012	0.025	31.235	0.024	0.024	0.000	0.000	0.000	0.000
136	A	1216	VAL	0	0.035	0.009	28.980	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	1217	GLU	-1	-0.959	-0.968	25.993	0.141	0.141	0.000	0.000	0.000	0.000
138	A	1218	ALA	0	-0.017	-0.016	23.137	0.051	0.051	0.000	0.000	0.000	0.000
139	A	1219	GLU	-1	-0.875	-0.942	25.144	0.433	0.433	0.000	0.000	0.000	0.000
140	A	1220	LYS	1	0.818	0.885	19.917	-0.357	-0.357	0.000	0.000	0.000	0.000
141	A	1221	ASP	-1	-0.848	-0.903	24.187	0.247	0.247	0.000	0.000	0.000	0.000
142	A	1222	MET	0	0.028	0.018	26.549	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	1223	GLN	0	0.020	0.015	25.601	0.010	0.010	0.000	0.000	0.000	0.000
144	A	1224	VAL	0	-0.031	-0.016	26.008	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	1225	VAL	0	-0.026	-0.008	29.010	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	1226	GLU	-1	-0.874	-0.946	32.085	0.318	0.318	0.000	0.000	0.000	0.000
147	A	1227	GLU	-1	-0.864	-0.896	29.278	0.252	0.252	0.000	0.000	0.000	0.000
148	A	1228	LEU	0	-0.009	-0.015	32.801	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	1229	PHE	0	-0.054	-0.048	34.575	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	1230	SER	0	-0.003	-0.015	35.636	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1231	CYS	0	-0.108	-0.047	34.895	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	1232	GLY	0	-0.013	-0.013	37.791	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	1233	ASP	-1	-0.891	-0.951	41.190	0.112	0.112	0.000	0.000	0.000	0.000
154	A	1234	VAL	0	-0.046	-0.029	40.656	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	1235	ASN	0	-0.025	-0.001	43.324	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1236	ALA	0	-0.002	0.022	45.821	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	1237	LYS	1	0.793	0.898	47.729	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	1238	ALA	0	0.000	-0.015	47.749	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	1239	SER	0	-0.063	-0.042	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1240	GLN	0	-0.062	-0.022	50.719	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	1241	ALA	0	0.038	0.011	51.785	0.005	0.005	0.000	0.000	0.000	0.000
162	A	1242	GLY	0	0.086	0.061	52.886	0.005	0.005	0.000	0.000	0.000	0.000
163	A	1243	GLN	0	-0.009	-0.019	49.099	0.004	0.004	0.000	0.000	0.000	0.000
164	A	1244	THR	0	0.023	0.000	47.319	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1245	ALA	0	0.007	-0.005	41.964	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1246	LEU	0	0.053	0.020	43.367	0.004	0.004	0.000	0.000	0.000	0.000
167	A	1247	MET	0	0.020	0.026	44.865	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1248	LEU	0	-0.006	0.014	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1249	ALA	0	0.040	0.021	40.976	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1250	VAL	0	-0.030	-0.015	42.283	0.006	0.006	0.000	0.000	0.000	0.000
171	A	1251	SER	0	0.031	0.000	45.219	0.004	0.004	0.000	0.000	0.000	0.000
172	A	1252	HIS	0	-0.113	-0.061	41.402	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	1253	GLY	0	0.008	0.007	41.854	0.004	0.004	0.000	0.000	0.000	0.000
174	A	1254	ARG	1	0.765	0.864	33.879	-0.144	-0.144	0.000	0.000	0.000	0.000
175	A	1255	ILE	0	0.014	-0.013	39.199	0.008	0.008	0.000	0.000	0.000	0.000
176	A	1256	ASP	-1	-0.817	-0.893	34.359	0.223	0.223	0.000	0.000	0.000	0.000
177	A	1257	MET	0	0.014	0.022	33.916	0.011	0.011	0.000	0.000	0.000	0.000
178	A	1258	VAL	0	0.007	0.004	37.599	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	1259	LYS	1	0.911	0.960	37.695	-0.286	-0.286	0.000	0.000	0.000	0.000
180	A	1260	GLY	0	0.073	0.045	36.453	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1261	LEU	0	-0.007	-0.008	37.158	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	1262	LEU	0	-0.026	-0.016	40.363	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	1263	ALA	0	-0.047	-0.017	38.015	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1264	CYS	0	-0.064	-0.024	37.504	0.008	0.008	0.000	0.000	0.000	0.000
185	A	1265	GLY	0	-0.010	0.003	40.101	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	1266	ALA	0	-0.028	-0.019	43.549	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	1267	ASP	-1	-0.864	-0.947	45.325	0.132	0.132	0.000	0.000	0.000	0.000
188	A	1268	VAL	0	-0.034	-0.029	48.215	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	1269	ASN	0	-0.068	-0.050	50.311	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	1270	ILE	0	-0.017	0.008	49.601	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	1271	GLN	0	-0.052	-0.027	53.251	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1272	ASP	-1	-0.822	-0.919	53.198	0.058	0.058	0.000	0.000	0.000	0.000
193	A	1273	ASP	-1	-0.892	-0.969	54.877	0.041	0.041	0.000	0.000	0.000	0.000
194	A	1274	GLU	-1	-0.991	-0.987	57.405	0.035	0.035	0.000	0.000	0.000	0.000
195	A	1275	GLY	0	0.044	0.030	58.232	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1276	SER	0	0.029	0.005	54.646	0.006	0.006	0.000	0.000	0.000	0.000
197	A	1277	THR	0	0.015	-0.011	53.812	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1278	ALA	0	0.028	0.012	48.626	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1279	LEU	0	0.027	0.005	50.510	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1280	MET	0	0.030	0.070	52.416	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1281	CYS	0	0.022	0.018	49.939	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	1282	ALA	0	-0.013	-0.024	49.085	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1283	SER	0	-0.051	-0.036	50.218	0.005	0.005	0.000	0.000	0.000	0.000
204	A	1284	GLU	-1	-0.887	-0.949	53.164	0.069	0.069	0.000	0.000	0.000	0.000
205	A	1285	HIS	0	-0.062	-0.024	48.388	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	1286	GLY	0	0.016	0.022	49.680	0.003	0.003	0.000	0.000	0.000	0.000
207	A	1287	HIS	0	-0.005	0.006	45.629	0.016	0.016	0.000	0.000	0.000	0.000
208	A	1288	VAL	0	0.028	0.004	48.104	0.007	0.007	0.000	0.000	0.000	0.000
209	A	1289	GLU	-1	-0.840	-0.924	44.227	0.208	0.208	0.000	0.000	0.000	0.000
210	A	1290	ILE	0	-0.017	0.004	43.094	0.009	0.009	0.000	0.000	0.000	0.000
211	A	1291	VAL	0	0.035	0.019	46.222	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1292	LYS	1	0.800	0.886	47.705	-0.198	-0.198	0.000	0.000	0.000	0.000
213	A	1293	LEU	0	-0.038	-0.016	42.174	0.005	0.005	0.000	0.000	0.000	0.000
214	A	1294	LEU	0	0.027	0.006	46.423	0.003	0.003	0.000	0.000	0.000	0.000
215	A	1295	LEU	0	-0.015	-0.014	48.707	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	1296	ALA	0	-0.043	-0.014	47.439	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1297	GLN	0	0.003	0.017	45.691	0.017	0.017	0.000	0.000	0.000	0.000
218	A	1298	PRO	0	-0.015	-0.018	48.884	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	1299	GLY	0	-0.012	-0.004	51.826	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	1300	CYS	0	-0.064	-0.013	52.023	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	1301	ASN	0	0.018	0.005	53.979	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1302	GLY	0	0.032	-0.010	57.457	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	1303	HIS	0	-0.029	-0.012	58.088	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	1304	LEU	0	-0.059	-0.014	56.982	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1305	GLU	-1	-0.945	-0.976	60.701	0.073	0.073	0.000	0.000	0.000	0.000
226	A	1306	ASP	-1	-0.851	-0.927	60.081	0.061	0.061	0.000	0.000	0.000	0.000
227	A	1307	ASN	0	-0.072	-0.052	61.629	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1308	ASP	-1	-0.981	-0.974	64.104	0.040	0.040	0.000	0.000	0.000	0.000
229	A	1309	GLY	0	-0.055	-0.024	65.270	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1310	SER	0	-0.003	0.007	62.027	0.004	0.004	0.000	0.000	0.000	0.000
231	A	1311	THR	0	0.015	0.001	61.134	0.004	0.004	0.000	0.000	0.000	0.000
232	A	1312	ALA	0	0.005	0.002	56.488	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1313	LEU	0	-0.004	-0.008	58.314	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1314	SER	0	-0.008	0.002	60.645	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1315	ILE	0	0.114	0.057	56.853	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1316	ALA	0	-0.011	-0.005	57.338	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1317	LEU	0	-0.101	-0.050	58.389	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1318	GLU	-1	-0.935	-0.976	61.586	0.063	0.063	0.000	0.000	0.000	0.000
239	A	1319	ALA	0	0.011	0.015	56.573	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	1320	GLY	0	-0.038	-0.030	57.345	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1321	HIS	0	-0.028	-0.004	53.839	0.006	0.006	0.000	0.000	0.000	0.000
242	A	1322	LYS	1	0.858	0.930	56.723	-0.083	-0.083	0.000	0.000	0.000	0.000
243	A	1323	ASP	-1	-0.882	-0.948	54.700	0.129	0.129	0.000	0.000	0.000	0.000
244	A	1324	ILE	0	-0.020	0.001	51.472	0.006	0.006	0.000	0.000	0.000	0.000
245	A	1325	ALA	0	0.061	0.029	55.405	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1326	VAL	0	-0.048	-0.021	58.414	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1327	LEU	0	-0.043	-0.025	52.376	0.003	0.003	0.000	0.000	0.000	0.000
248	A	1328	LEU	0	0.016	0.011	55.298	0.003	0.003	0.000	0.000	0.000	0.000
249	A	1329	TYR	0	0.003	0.000	57.910	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1330	ALA	0	-0.026	-0.013	58.383	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1331	HIS	0	-0.001	-0.003	54.236	0.004	0.004	0.000	0.000	0.000	0.000
252	A	1332	LEU	0	-0.048	-0.007	58.224	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1333	ASN	0	-0.141	-0.075	61.319	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	1334	PHE	-1	-0.971	-0.963	58.805	0.144	0.144	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1081:GLU)