FMO DATABASE

FMODB ID: YMY62

Calculation Name: 2YFA-A-Xray549

Preferred Name:

Target Type:

Ligand Name: (2s)-2-hydroxybutanedioic acid | sulfate ion | acetate ion

Ligand 3-letter code: LMR | SO4 | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q88E10

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2513463.400156
FMO2-HF: Nuclear repulsion	2421370.675635
FMO2-HF: Total energy	-92092.724521
FMO2-MP2: Total energy	-92360.664722

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:47:GLY)

Summations of interaction energy for fragment #1(A:47:GLY)

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.
-6.847	-5.1950000000001	-0.001	-0.653	-0.998	-0.001

Interaction energy analysis for fragmet #1(A:47:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.935 / q_NPA : 0.949

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	49	HIS	1	0.828	0.902	3.708	43.581	44.803	-0.005	-0.535	-0.682	-0.001
4	A	50	MET	0	0.095	0.058	3.621	4.151	4.525	0.005	-0.110	-0.269	0.000
5	A	51	GLY	0	0.008	0.011	5.153	6.567	6.623	-0.001	-0.008	-0.047	0.000
6	A	52	ASP	-1	-0.849	-0.915	7.043	-32.114	-32.114	0.000	0.000	0.000	0.000
7	A	53	ILE	0	0.043	0.008	8.439	3.592	3.592	0.000	0.000	0.000	0.000
8	A	54	GLY	0	0.015	0.017	9.296	2.481	2.481	0.000	0.000	0.000	0.000
9	A	55	GLN	0	-0.115	-0.062	11.060	1.440	1.440	0.000	0.000	0.000	0.000
10	A	56	LEU	0	0.022	0.019	12.875	1.789	1.789	0.000	0.000	0.000	0.000
11	A	57	ASN	0	0.056	0.010	13.942	1.705	1.705	0.000	0.000	0.000	0.000
12	A	58	LYS	1	0.925	0.978	15.483	19.412	19.412	0.000	0.000	0.000	0.000
13	A	59	ASP	-1	-0.793	-0.897	17.035	-17.297	-17.297	0.000	0.000	0.000	0.000
14	A	60	LEU	0	-0.016	0.005	18.582	1.174	1.174	0.000	0.000	0.000	0.000
15	A	61	THR	0	-0.057	-0.041	19.279	1.057	1.057	0.000	0.000	0.000	0.000
16	A	62	ASP	-1	-0.890	-0.952	21.491	-13.792	-13.792	0.000	0.000	0.000	0.000
17	A	63	LEU	0	-0.044	-0.016	23.037	0.762	0.762	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.928	0.963	22.823	13.552	13.552	0.000	0.000	0.000	0.000
19	A	65	ILE	0	0.003	0.005	25.654	0.592	0.592	0.000	0.000	0.000	0.000
20	A	66	ALA	0	-0.003	0.005	27.285	0.504	0.504	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.927	0.966	28.973	10.601	10.601	0.000	0.000	0.000	0.000
22	A	68	LEU	0	-0.025	-0.016	29.521	0.436	0.436	0.000	0.000	0.000	0.000
23	A	69	GLN	0	0.013	-0.007	29.918	0.278	0.278	0.000	0.000	0.000	0.000
24	A	70	TYR	0	-0.037	-0.002	33.269	0.284	0.284	0.000	0.000	0.000	0.000
25	A	71	MET	0	-0.018	-0.017	35.136	0.196	0.196	0.000	0.000	0.000	0.000
26	A	72	ILE	0	-0.025	-0.006	34.711	0.242	0.242	0.000	0.000	0.000	0.000
27	A	73	ALA	0	-0.014	0.005	37.560	0.220	0.220	0.000	0.000	0.000	0.000
28	A	74	ASN	0	-0.048	-0.031	39.309	0.210	0.210	0.000	0.000	0.000	0.000
29	A	75	GLY	0	0.047	0.025	38.766	0.155	0.155	0.000	0.000	0.000	0.000
30	A	76	ASP	-1	-0.863	-0.919	39.377	-8.170	-8.170	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.809	-0.929	38.570	-7.984	-7.984	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.031	-0.005	36.701	-0.206	-0.206	0.000	0.000	0.000	0.000
33	A	79	ALA	0	0.012	-0.003	34.752	-0.361	-0.361	0.000	0.000	0.000	0.000
34	A	80	ALA	0	0.000	0.006	33.753	-0.351	-0.351	0.000	0.000	0.000	0.000
35	A	81	ALA	0	0.010	0.011	33.311	-0.340	-0.340	0.000	0.000	0.000	0.000
36	A	82	ASN	0	0.017	0.019	29.951	-0.673	-0.673	0.000	0.000	0.000	0.000
37	A	83	THR	0	-0.016	-0.018	29.250	-0.508	-0.508	0.000	0.000	0.000	0.000
38	A	84	LEU	0	-0.003	-0.004	28.539	-0.437	-0.437	0.000	0.000	0.000	0.000
39	A	85	ALA	0	0.024	0.019	27.852	-0.397	-0.397	0.000	0.000	0.000	0.000
40	A	86	LYS	1	0.882	0.936	24.368	11.487	11.487	0.000	0.000	0.000	0.000
41	A	87	LEU	0	-0.010	0.001	23.776	-0.611	-0.611	0.000	0.000	0.000	0.000
42	A	88	ASP	-1	-0.848	-0.938	24.473	-11.936	-11.936	0.000	0.000	0.000	0.000
43	A	89	ALA	0	-0.074	-0.027	21.277	-0.476	-0.476	0.000	0.000	0.000	0.000
44	A	90	PHE	0	0.057	0.014	17.846	-0.601	-0.601	0.000	0.000	0.000	0.000
45	A	91	SER	0	-0.010	-0.006	19.770	-0.313	-0.313	0.000	0.000	0.000	0.000
46	A	92	LYS	1	0.932	0.977	19.908	14.396	14.396	0.000	0.000	0.000	0.000
47	A	93	GLN	0	0.017	0.018	12.517	0.306	0.306	0.000	0.000	0.000	0.000
48	A	94	GLN	0	-0.024	-0.034	15.932	-0.774	-0.774	0.000	0.000	0.000	0.000
49	A	95	ALA	0	0.018	0.010	17.192	-0.451	-0.451	0.000	0.000	0.000	0.000
50	A	96	TYR	0	-0.009	-0.004	11.577	0.220	0.220	0.000	0.000	0.000	0.000
51	A	97	LEU	0	-0.016	0.002	10.827	-0.912	-0.912	0.000	0.000	0.000	0.000
52	A	98	ALA	0	-0.002	0.008	13.426	-0.811	-0.811	0.000	0.000	0.000	0.000
53	A	99	THR	0	-0.058	-0.024	15.588	0.452	0.452	0.000	0.000	0.000	0.000
54	A	100	THR	0	-0.016	-0.013	10.574	-0.749	-0.749	0.000	0.000	0.000	0.000
55	A	101	PHE	0	-0.025	-0.018	8.487	-2.898	-2.898	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.906	0.942	10.956	22.428	22.428	0.000	0.000	0.000	0.000
57	A	103	SER	0	0.042	0.035	11.869	0.407	0.407	0.000	0.000	0.000	0.000
58	A	104	PRO	0	0.053	0.005	13.465	-0.224	-0.224	0.000	0.000	0.000	0.000
59	A	105	GLU	-1	-0.890	-0.938	13.915	-19.534	-19.534	0.000	0.000	0.000	0.000
60	A	106	ASN	0	0.004	-0.003	10.758	0.162	0.162	0.000	0.000	0.000	0.000
61	A	107	VAL	0	0.003	0.009	14.149	0.314	0.314	0.000	0.000	0.000	0.000
62	A	108	LYS	1	0.937	0.975	16.339	13.806	13.806	0.000	0.000	0.000	0.000
63	A	109	LEU	0	-0.014	0.000	15.291	0.630	0.630	0.000	0.000	0.000	0.000
64	A	110	LEU	0	0.014	-0.003	13.039	0.396	0.396	0.000	0.000	0.000	0.000
65	A	111	GLY	0	0.006	0.019	17.464	0.577	0.577	0.000	0.000	0.000	0.000
66	A	112	GLU	-1	-0.823	-0.916	20.949	-13.326	-13.326	0.000	0.000	0.000	0.000
67	A	113	LEU	0	-0.011	0.001	17.051	0.503	0.503	0.000	0.000	0.000	0.000
68	A	114	GLY	0	0.027	0.012	20.933	0.328	0.328	0.000	0.000	0.000	0.000
69	A	115	ASP	-1	-0.905	-0.930	22.821	-11.441	-11.441	0.000	0.000	0.000	0.000
70	A	116	THR	0	-0.051	-0.051	24.276	0.569	0.569	0.000	0.000	0.000	0.000
71	A	117	ILE	0	-0.008	-0.006	20.805	0.420	0.420	0.000	0.000	0.000	0.000
72	A	118	SER	0	-0.031	-0.026	25.325	0.462	0.462	0.000	0.000	0.000	0.000
73	A	119	ALA	0	-0.029	-0.014	28.318	0.437	0.437	0.000	0.000	0.000	0.000
74	A	120	TYR	0	0.042	0.017	27.492	0.366	0.366	0.000	0.000	0.000	0.000
75	A	121	LYS	1	0.878	0.934	26.256	12.061	12.061	0.000	0.000	0.000	0.000
76	A	122	LEU	0	-0.013	0.007	30.772	0.360	0.360	0.000	0.000	0.000	0.000
77	A	123	SER	0	0.002	-0.023	32.705	0.223	0.223	0.000	0.000	0.000	0.000
78	A	124	LEU	0	0.038	0.004	30.767	0.218	0.218	0.000	0.000	0.000	0.000
79	A	125	ASN	0	0.003	0.014	33.880	0.265	0.265	0.000	0.000	0.000	0.000
80	A	126	LYS	1	0.899	0.952	36.536	8.577	8.577	0.000	0.000	0.000	0.000
81	A	127	MET	0	-0.019	0.007	35.754	0.132	0.132	0.000	0.000	0.000	0.000
82	A	128	ARG	1	0.867	0.934	37.511	8.288	8.288	0.000	0.000	0.000	0.000
83	A	129	GLN	0	-0.015	-0.014	39.289	0.115	0.115	0.000	0.000	0.000	0.000
84	A	130	GLY	0	0.042	0.026	41.663	0.221	0.221	0.000	0.000	0.000	0.000
85	A	131	TYR	0	0.064	0.017	38.557	0.099	0.099	0.000	0.000	0.000	0.000
86	A	132	ASP	-1	-0.823	-0.891	42.754	-7.418	-7.418	0.000	0.000	0.000	0.000
87	A	133	ALA	0	-0.015	0.001	45.076	0.201	0.201	0.000	0.000	0.000	0.000
88	A	134	THR	0	-0.054	-0.041	45.793	0.159	0.159	0.000	0.000	0.000	0.000
89	A	135	ARG	1	0.802	0.862	41.958	7.651	7.651	0.000	0.000	0.000	0.000
90	A	136	ALA	0	0.013	0.005	48.804	0.154	0.154	0.000	0.000	0.000	0.000
91	A	137	ALA	0	0.032	0.016	51.025	0.153	0.153	0.000	0.000	0.000	0.000
92	A	138	ARG	1	0.980	0.984	48.512	6.632	6.632	0.000	0.000	0.000	0.000
93	A	139	VAL	0	0.012	0.018	52.558	0.124	0.124	0.000	0.000	0.000	0.000
94	A	140	SER	0	0.000	0.025	55.024	0.178	0.178	0.000	0.000	0.000	0.000
95	A	141	MET	0	0.011	0.017	53.576	0.141	0.141	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.827	-0.900	56.355	-5.629	-5.629	0.000	0.000	0.000	0.000
97	A	143	SER	0	-0.051	-0.041	58.917	0.130	0.130	0.000	0.000	0.000	0.000
98	A	144	SER	0	-0.027	-0.018	60.719	0.136	0.136	0.000	0.000	0.000	0.000
99	A	145	ALA	0	0.013	-0.002	61.947	0.107	0.107	0.000	0.000	0.000	0.000
100	A	146	ILE	0	-0.030	-0.012	62.021	0.085	0.085	0.000	0.000	0.000	0.000
101	A	147	ARG	1	0.955	0.979	65.083	4.866	4.866	0.000	0.000	0.000	0.000
102	A	148	ALA	0	0.009	0.003	66.564	0.090	0.090	0.000	0.000	0.000	0.000
103	A	149	ASP	-1	-0.812	-0.883	67.691	-4.588	-4.588	0.000	0.000	0.000	0.000
104	A	150	GLN	0	0.027	0.003	67.816	0.076	0.076	0.000	0.000	0.000	0.000
105	A	151	ALA	0	-0.043	-0.010	71.082	0.077	0.077	0.000	0.000	0.000	0.000
106	A	152	MET	0	0.010	0.000	72.637	0.096	0.096	0.000	0.000	0.000	0.000
107	A	153	ASP	-1	-0.897	-0.921	73.043	-4.336	-4.336	0.000	0.000	0.000	0.000
108	A	154	ALA	0	0.054	0.030	75.032	0.075	0.075	0.000	0.000	0.000	0.000
109	A	155	LEU	0	0.003	-0.001	77.055	0.058	0.058	0.000	0.000	0.000	0.000
110	A	156	SER	0	-0.044	-0.031	77.648	0.062	0.062	0.000	0.000	0.000	0.000
111	A	157	GLN	0	-0.015	-0.021	78.564	0.052	0.052	0.000	0.000	0.000	0.000
112	A	158	GLU	-1	-0.812	-0.882	81.054	-3.928	-3.928	0.000	0.000	0.000	0.000
113	A	159	VAL	0	0.019	-0.003	82.704	0.060	0.060	0.000	0.000	0.000	0.000
114	A	160	MET	0	-0.060	-0.035	83.019	0.061	0.061	0.000	0.000	0.000	0.000
115	A	161	ALA	0	-0.006	0.008	85.393	0.047	0.047	0.000	0.000	0.000	0.000
116	A	162	ARG	1	0.844	0.924	85.362	3.830	3.830	0.000	0.000	0.000	0.000
117	A	163	PRO	0	-0.004	-0.005	89.463	0.004	0.004	0.000	0.000	0.000	0.000
118	A	164	GLU	-1	-0.870	-0.928	88.838	-3.625	-3.625	0.000	0.000	0.000	0.000
119	A	165	ALA	0	0.040	0.009	92.724	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	166	ASP	-1	-0.806	-0.901	91.105	-3.580	-3.580	0.000	0.000	0.000	0.000
121	A	167	SER	0	-0.034	-0.013	90.041	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	168	VAL	0	0.028	0.020	89.250	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	169	ARG	1	0.817	0.904	87.175	3.594	3.594	0.000	0.000	0.000	0.000
124	A	170	LEU	0	0.000	0.005	85.057	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	171	ALA	0	-0.013	-0.010	84.703	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	172	GLN	0	0.000	-0.013	83.626	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	173	TYR	0	0.049	0.025	79.047	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	174	GLN	0	-0.012	0.006	79.983	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	175	LEU	0	-0.008	-0.003	79.356	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	176	ILE	0	0.030	0.012	76.730	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	177	SER	0	-0.048	-0.034	75.515	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	178	LYS	1	0.887	0.945	74.235	4.039	4.039	0.000	0.000	0.000	0.000
133	A	179	ALA	0	0.051	0.037	73.052	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	180	ARG	1	0.772	0.850	70.922	4.413	4.413	0.000	0.000	0.000	0.000
135	A	181	GLN	0	-0.013	-0.025	69.497	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	182	GLN	0	-0.058	-0.031	68.838	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	183	LEU	0	0.018	0.006	64.848	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	184	LEU	0	-0.018	-0.020	64.961	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	185	GLN	0	0.022	0.008	64.017	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	186	VAL	0	0.043	0.032	62.413	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	187	ARG	1	0.866	0.929	59.354	5.230	5.230	0.000	0.000	0.000	0.000
142	A	188	ILE	0	-0.026	0.002	59.168	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	189	ASP	-1	-0.870	-0.932	58.372	-5.373	-5.373	0.000	0.000	0.000	0.000
144	A	190	VAL	0	-0.027	-0.024	56.148	-0.132	-0.132	0.000	0.000	0.000	0.000
145	A	191	ARG	1	0.837	0.893	54.773	5.624	5.624	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.040	0.031	53.711	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	193	TYR	0	-0.010	-0.001	50.121	-0.125	-0.125	0.000	0.000	0.000	0.000
148	A	194	ILE	0	-0.041	-0.032	50.104	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	195	ALA	0	-0.032	-0.007	49.086	-0.163	-0.163	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.901	-0.944	48.216	-6.606	-6.606	0.000	0.000	0.000	0.000
151	A	197	ASN	0	-0.082	-0.040	46.170	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	198	SER	0	0.022	0.004	48.678	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	199	SER	0	0.057	0.009	50.131	0.096	0.096	0.000	0.000	0.000	0.000
154	A	200	ALA	0	0.007	0.006	52.268	0.129	0.129	0.000	0.000	0.000	0.000
155	A	201	ASN	0	-0.007	-0.010	52.147	0.219	0.219	0.000	0.000	0.000	0.000
156	A	202	GLU	-1	-0.881	-0.926	52.210	-6.023	-6.023	0.000	0.000	0.000	0.000
157	A	203	GLN	0	-0.009	-0.025	54.873	0.185	0.185	0.000	0.000	0.000	0.000
158	A	204	ALA	0	-0.045	-0.009	57.813	0.123	0.123	0.000	0.000	0.000	0.000
159	A	205	ALA	0	0.056	0.025	57.500	0.101	0.101	0.000	0.000	0.000	0.000
160	A	206	LEU	0	-0.031	-0.021	56.406	0.086	0.086	0.000	0.000	0.000	0.000
161	A	207	ARG	1	0.946	0.982	59.825	5.398	5.398	0.000	0.000	0.000	0.000
162	A	208	GLN	0	0.003	0.009	62.988	0.104	0.104	0.000	0.000	0.000	0.000
163	A	209	LEU	0	-0.024	0.000	60.850	0.070	0.070	0.000	0.000	0.000	0.000
164	A	210	ASP	-1	-0.825	-0.918	63.914	-5.022	-5.022	0.000	0.000	0.000	0.000
165	A	211	ALA	0	-0.034	-0.006	65.991	0.086	0.086	0.000	0.000	0.000	0.000
166	A	212	ALA	0	0.053	0.024	67.267	0.076	0.076	0.000	0.000	0.000	0.000
167	A	213	LEU	0	-0.055	-0.011	65.524	0.060	0.060	0.000	0.000	0.000	0.000
168	A	214	ALA	0	0.024	0.016	69.576	0.070	0.070	0.000	0.000	0.000	0.000
169	A	215	ASP	-1	-0.839	-0.910	72.128	-4.371	-4.371	0.000	0.000	0.000	0.000
170	A	216	THR	0	-0.051	-0.047	71.457	0.068	0.068	0.000	0.000	0.000	0.000
171	A	217	ASP	-1	-0.886	-0.918	73.392	-4.376	-4.376	0.000	0.000	0.000	0.000
172	A	218	ASN	0	-0.069	-0.036	75.449	0.106	0.106	0.000	0.000	0.000	0.000
173	A	219	LEU	0	-0.021	-0.009	76.066	0.072	0.072	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.875	0.933	75.468	4.343	4.343	0.000	0.000	0.000	0.000
175	A	221	ARG	1	0.919	0.957	77.356	4.191	4.191	0.000	0.000	0.000	0.000
176	A	222	GLN	0	-0.035	-0.007	80.227	0.067	0.067	0.000	0.000	0.000	0.000
177	A	223	LEU	0	-0.014	-0.001	80.541	0.045	0.045	0.000	0.000	0.000	0.000
178	A	224	PRO	0	0.037	0.017	82.915	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	225	SER	0	-0.070	-0.054	84.548	0.006	0.006	0.000	0.000	0.000	0.000
180	A	226	GLU	-1	-0.840	-0.899	81.067	-3.917	-3.917	0.000	0.000	0.000	0.000
181	A	227	ASP	-1	-0.896	-0.943	79.749	-4.191	-4.191	0.000	0.000	0.000	0.000
182	A	228	ALA	0	0.045	0.012	78.185	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	229	ARG	1	0.837	0.908	76.804	4.089	4.089	0.000	0.000	0.000	0.000
184	A	230	LEU	0	0.036	0.009	75.278	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	231	GLN	0	0.006	0.017	72.466	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	232	GLN	0	-0.046	-0.020	72.260	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	233	PHE	0	-0.006	0.001	69.870	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	234	GLU	0	-0.008	-0.045	69.440	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	235	ASN	0	0.001	-0.003	68.566	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.029	0.004	65.920	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	237	VAL	0	0.058	0.012	64.665	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	238	LEU	0	-0.036	-0.011	64.341	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	239	ALA	0	0.033	0.020	62.179	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	240	TYR	0	0.009	0.000	59.987	-0.140	-0.140	0.000	0.000	0.000	0.000
195	A	241	ARG	1	0.883	0.929	59.415	4.956	4.956	0.000	0.000	0.000	0.000
196	A	242	ASP	-1	-0.908	-0.958	58.736	-5.415	-5.415	0.000	0.000	0.000	0.000
197	A	243	ALA	0	-0.032	-0.006	55.976	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	244	VAL	0	0.030	-0.009	54.727	-0.144	-0.144	0.000	0.000	0.000	0.000
199	A	245	ARG	1	0.872	0.948	54.282	5.264	5.264	0.000	0.000	0.000	0.000
200	A	246	GLN	0	0.029	0.015	52.469	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	247	PHE	0	-0.011	-0.002	48.749	-0.163	-0.163	0.000	0.000	0.000	0.000
202	A	248	ARG	1	0.813	0.893	49.230	5.911	5.911	0.000	0.000	0.000	0.000
203	A	249	ASP	-1	-0.844	-0.917	48.940	-6.301	-6.301	0.000	0.000	0.000	0.000
204	A	250	ALA	0	-0.042	-0.016	46.505	-0.174	-0.174	0.000	0.000	0.000	0.000
205	A	251	VAL	0	0.049	0.017	44.826	-0.234	-0.234	0.000	0.000	0.000	0.000
206	A	252	ALA	0	0.011	0.026	44.086	-0.205	-0.205	0.000	0.000	0.000	0.000
207	A	253	ASN	0	0.017	0.013	42.901	-0.259	-0.259	0.000	0.000	0.000	0.000
208	A	254	ILE	0	-0.003	0.022	39.805	-0.269	-0.269	0.000	0.000	0.000	0.000
209	A	255	THR	0	-0.039	-0.033	39.178	-0.293	-0.293	0.000	0.000	0.000	0.000
210	A	256	THR	0	-0.029	-0.024	39.043	-0.194	-0.194	0.000	0.000	0.000	0.000
211	A	257	SER	0	-0.012	-0.021	36.705	-0.245	-0.245	0.000	0.000	0.000	0.000
212	A	258	ARG	1	0.954	0.978	34.981	8.306	8.306	0.000	0.000	0.000	0.000
213	A	259	ALA	0	-0.007	0.020	34.101	-0.328	-0.328	0.000	0.000	0.000	0.000
214	A	260	GLU	-1	-0.816	-0.882	33.668	-8.929	-8.929	0.000	0.000	0.000	0.000
215	A	261	MET	0	0.001	0.005	30.596	-0.403	-0.403	0.000	0.000	0.000	0.000
216	A	262	THR	0	-0.100	-0.064	29.451	-0.461	-0.461	0.000	0.000	0.000	0.000
217	A	263	VAL	0	-0.006	-0.002	29.091	-0.360	-0.360	0.000	0.000	0.000	0.000
218	A	264	GLN	0	0.027	-0.007	27.748	-0.496	-0.496	0.000	0.000	0.000	0.000
219	A	265	GLY	0	0.028	0.010	25.311	-0.499	-0.499	0.000	0.000	0.000	0.000
220	A	266	ALA	0	-0.012	-0.002	24.096	-0.581	-0.581	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.821	-0.879	23.650	-13.283	-13.283	0.000	0.000	0.000	0.000
222	A	268	ILE	0	0.015	0.007	20.803	-0.654	-0.654	0.000	0.000	0.000	0.000
223	A	269	VAL	0	-0.003	0.011	19.556	-0.871	-0.871	0.000	0.000	0.000	0.000
224	A	270	LYS	1	0.952	0.993	18.625	12.727	12.727	0.000	0.000	0.000	0.000
225	A	271	ARG	1	0.774	0.846	18.548	12.942	12.942	0.000	0.000	0.000	0.000
226	A	272	SER	0	-0.003	-0.011	15.315	-1.012	-1.012	0.000	0.000	0.000	0.000
227	A	273	ASP	-1	-0.872	-0.947	13.870	-19.434	-19.434	0.000	0.000	0.000	0.000
228	A	274	ALA	0	-0.046	-0.017	14.079	-0.980	-0.980	0.000	0.000	0.000	0.000
229	A	275	LEU	0	-0.007	-0.007	11.803	-1.046	-1.046	0.000	0.000	0.000	0.000
230	A	276	TYR	0	-0.009	-0.008	9.118	-3.515	-3.515	0.000	0.000	0.000	0.000
231	A	277	GLN	0	0.005	-0.004	9.367	-2.722	-2.722	0.000	0.000	0.000	0.000
232	A	278	ILE	0	0.063	0.036	9.893	-1.621	-1.621	0.000	0.000	0.000	0.000
233	A	279	GLN	0	-0.121	-0.081	5.271	-7.480	-7.480	0.000	0.000	0.000	0.000
234	A	280	LEU	0	-0.037	-0.013	5.641	-5.251	-5.251	0.000	0.000	0.000	0.000
235	A	281	GLU	-1	-0.987	-0.983	8.057	-21.586	-21.586	0.000	0.000	0.000	0.000
236	A	282	ARG	0	-0.085	-0.016	5.178	-9.708	-9.708	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:GLY)