FMO DATABASE

FMODB ID: 87RNY

Calculation Name: 5I2H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one | 1,2-ethanediol | formic acid

Ligand 3-letter code: AGI | EDO | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5I2H

Chain ID: A

ChEMBL ID:

UniProt ID: D5STZ7

Base Structure: X-ray

Registration Date: 2025-10-04

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	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5006212.375165
FMO2-HF: Nuclear repulsion	4877516.031052
FMO2-HF: Total energy	-128696.344113
FMO2-MP2: Total energy	-129075.632631

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:1:MET)

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

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.
-112.298	-109.509	0.137	-1.543	-1.384	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.923

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	3	VAL	0	0.034	0.018	3.070	-17.105	-14.316	0.137	-1.543	-1.384	-0.008
4	A	4	LYS	1	0.886	0.959	5.410	28.436	28.436	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.829	-0.921	9.042	-21.150	-21.150	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.009	-0.014	11.629	1.054	1.054	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.005	0.002	14.242	1.417	1.417	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.856	0.940	14.535	20.237	20.237	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.008	0.000	17.760	0.185	0.185	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.008	0.013	21.086	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.028	-0.020	21.689	0.445	0.445	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.042	-0.023	24.483	0.606	0.606	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.805	-0.881	26.524	-11.012	-11.012	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.036	0.016	26.072	0.244	0.244	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.048	-0.047	28.630	0.158	0.158	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.039	0.010	31.346	0.179	0.179	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.018	-0.001	29.418	0.245	0.245	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.026	-0.027	26.862	0.058	0.058	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.814	-0.897	32.828	-8.876	-8.876	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.016	-0.014	35.994	0.246	0.246	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.066	-0.028	33.788	0.161	0.161	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.940	0.979	32.638	9.319	9.319	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.027	0.019	38.864	0.196	0.196	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.046	-0.044	40.296	0.071	0.071	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.080	0.035	38.524	0.144	0.144	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.023	0.019	43.727	0.160	0.160	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.031	-0.021	45.914	0.213	0.213	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.856	-0.920	43.989	-7.235	-7.235	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.040	0.022	47.584	0.144	0.144	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.024	0.002	49.310	0.174	0.174	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.022	0.001	51.496	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.004	-0.002	51.089	0.129	0.129	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.009	-0.029	52.433	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.071	-0.028	54.938	0.115	0.115	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.022	-0.008	56.726	0.090	0.090	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.073	-0.040	54.840	0.099	0.099	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.027	-0.016	53.115	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.040	0.024	57.659	0.070	0.070	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.033	0.021	55.381	0.073	0.073	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.027	-0.008	54.656	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.778	-0.876	60.361	-5.035	-5.035	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.009	-0.003	61.093	0.083	0.083	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.006	-0.009	58.144	0.044	0.044	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.025	-0.021	62.474	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.911	-0.924	65.259	-4.750	-4.750	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.032	-0.040	65.811	0.106	0.106	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.027	0.002	62.490	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	0.017	60.703	0.077	0.077	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.004	-0.034	59.285	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.028	-0.005	52.000	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.813	-0.884	56.400	-5.502	-5.502	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.853	-0.908	58.112	-5.063	-5.063	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.003	0.005	55.476	0.034	0.034	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.002	-0.003	54.128	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.830	0.898	56.753	5.259	5.259	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.790	0.892	60.212	5.009	5.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.029	-0.017	55.749	0.042	0.042	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.072	-0.026	57.608	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.002	0.012	52.591	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.028	-0.011	48.965	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.775	-0.855	48.632	-6.628	-6.628	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.791	0.876	41.942	7.385	7.385	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.058	0.019	47.062	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.027	-0.034	48.800	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.058	-0.038	47.246	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.022	0.001	43.694	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.021	46.515	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.003	49.639	0.048	0.048	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.011	-0.022	44.793	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.002	0.000	46.430	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.006	-0.016	47.337	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.081	-0.020	49.727	0.126	0.126	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.018	0.017	45.683	0.029	0.029	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.073	-0.031	47.708	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.024	-0.004	49.600	0.112	0.112	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	0.014	52.493	0.159	0.159	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.005	-0.008	53.698	0.137	0.137	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.033	-0.026	54.136	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.877	0.935	50.100	6.413	6.413	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.761	0.839	56.167	5.304	5.304	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.002	-0.006	56.260	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.022	0.000	58.507	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.004	0.006	57.211	0.038	0.038	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.888	-0.925	58.137	-5.197	-5.197	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.006	0.003	54.977	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.722	-0.834	58.019	-5.073	-5.073	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	0.006	58.235	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.043	-0.043	55.922	0.101	0.101	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.017	-0.016	59.155	0.036	0.036	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.004	0.020	54.825	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.056	0.022	57.384	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.839	0.910	59.163	5.126	5.126	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.004	0.005	62.617	0.127	0.127	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.055	-0.021	59.637	0.051	0.051	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.016	-0.008	55.710	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.016	0.036	60.233	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.060	-0.046	63.459	0.058	0.058	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.030	-0.019	65.273	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.030	-0.019	65.648	0.106	0.106	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.015	-0.017	67.460	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.035	-0.021	64.976	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.010	-0.001	63.150	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.004	-0.007	58.015	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.066	0.035	59.199	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.018	0.013	59.468	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.014	-0.011	54.413	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.011	0.001	53.743	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.004	-0.020	55.100	-0.093	-0.093	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.048	-0.011	55.797	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.003	0.009	51.103	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.018	0.018	52.190	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.009	-0.004	53.719	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.034	-0.016	48.664	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.043	0.002	46.170	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.047	0.035	45.042	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.018	-0.011	45.793	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.029	-0.003	49.134	0.053	0.053	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.012	0.005	44.922	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.023	0.013	44.976	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.020	-0.022	47.152	0.057	0.057	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.910	-0.942	48.724	-6.287	-6.287	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.898	0.948	43.734	7.107	7.107	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.035	-0.020	47.397	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.920	0.960	49.734	5.900	5.900	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.100	-0.053	49.348	0.050	0.050	0.000	0.000	0.000	0.000
126	A	126	ASP	-2	-1.665	-1.770	46.496	-13.424	-13.424	0.000	0.000	0.000	0.000
127	A	148	ALA	0	-0.001	-0.021	35.129	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.029	0.006	28.813	-0.131	-0.131	0.000	0.000	0.000	0.000
129	A	150	ASP	-1	-0.796	-0.897	29.342	-10.592	-10.592	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.851	0.885	30.088	10.028	10.028	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.963	-0.969	23.333	-13.335	-13.335	0.000	0.000	0.000	0.000
132	A	153	ASP	-1	-0.824	-0.900	25.667	-12.476	-12.476	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.012	-0.004	26.651	-0.287	-0.287	0.000	0.000	0.000	0.000
134	A	155	ALA	0	0.012	0.012	26.159	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	156	ARG	1	0.876	0.927	20.395	13.022	13.022	0.000	0.000	0.000	0.000
136	A	157	PHE	0	0.011	0.008	23.159	-0.436	-0.436	0.000	0.000	0.000	0.000
137	A	158	LEU	0	0.039	0.033	25.438	-0.158	-0.158	0.000	0.000	0.000	0.000
138	A	159	THR	0	-0.011	-0.031	21.074	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	160	LEU	0	-0.021	-0.022	18.204	-0.510	-0.510	0.000	0.000	0.000	0.000
140	A	161	SER	0	-0.022	-0.015	21.685	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.036	-0.014	24.753	0.088	0.088	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.020	0.007	19.026	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	164	GLY	0	-0.013	0.005	20.527	-0.486	-0.486	0.000	0.000	0.000	0.000
144	A	165	ARG	1	0.932	0.963	22.115	11.180	11.180	0.000	0.000	0.000	0.000
145	A	166	ALA	0	0.014	0.017	20.478	0.003	0.003	0.000	0.000	0.000	0.000
146	A	167	TRP	0	0.034	-0.006	13.228	-0.703	-0.703	0.000	0.000	0.000	0.000
147	A	168	ASN	0	-0.056	-0.031	19.209	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.029	-0.005	22.311	0.341	0.341	0.000	0.000	0.000	0.000
149	A	170	ALA	0	-0.002	0.008	19.007	0.225	0.225	0.000	0.000	0.000	0.000
150	A	171	PRO	0	0.022	0.019	17.976	0.161	0.161	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.901	0.964	19.933	12.693	12.693	0.000	0.000	0.000	0.000
152	A	173	PHE	0	0.027	0.000	21.827	0.319	0.319	0.000	0.000	0.000	0.000
153	A	174	ALA	0	0.002	-0.006	19.371	0.267	0.267	0.000	0.000	0.000	0.000
154	A	175	ASP	-1	-0.951	-0.979	21.371	-13.180	-13.180	0.000	0.000	0.000	0.000
155	A	176	VAL	0	-0.001	-0.001	22.993	0.302	0.302	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.021	0.029	22.806	0.496	0.496	0.000	0.000	0.000	0.000
157	A	178	PRO	0	-0.007	0.006	24.964	-0.378	-0.378	0.000	0.000	0.000	0.000
158	A	179	ALA	0	0.028	0.012	25.127	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	180	GLY	0	0.024	0.011	26.111	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	181	GLN	0	-0.024	-0.003	29.450	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	182	PRO	0	-0.001	-0.004	27.702	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	183	GLY	0	-0.004	0.004	26.491	0.240	0.240	0.000	0.000	0.000	0.000
163	A	184	LYS	1	0.824	0.890	27.471	9.150	9.150	0.000	0.000	0.000	0.000
164	A	185	ILE	0	-0.053	-0.008	26.179	0.179	0.179	0.000	0.000	0.000	0.000
165	A	186	LEU	0	-0.030	-0.001	21.892	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	187	LYS	1	0.879	0.950	23.257	13.560	13.560	0.000	0.000	0.000	0.000
167	A	188	ASP	-1	-0.638	-0.811	22.422	-14.724	-14.724	0.000	0.000	0.000	0.000
168	A	189	ASN	0	-0.106	-0.071	19.966	0.437	0.437	0.000	0.000	0.000	0.000
169	A	190	SER	0	-0.090	-0.041	20.640	-0.366	-0.366	0.000	0.000	0.000	0.000
170	A	191	GLY	0	0.031	-0.001	22.739	0.410	0.410	0.000	0.000	0.000	0.000
171	A	192	SER	0	-0.037	-0.013	25.835	0.412	0.412	0.000	0.000	0.000	0.000
172	A	193	SER	0	-0.038	-0.036	25.158	-0.363	-0.363	0.000	0.000	0.000	0.000
173	A	194	GLY	0	0.012	0.017	21.576	0.190	0.190	0.000	0.000	0.000	0.000
174	A	195	ARG	1	0.779	0.867	22.560	11.360	11.360	0.000	0.000	0.000	0.000
175	A	196	VAL	0	-0.014	-0.006	21.743	-0.826	-0.826	0.000	0.000	0.000	0.000
176	A	197	LEU	0	-0.007	0.004	20.395	0.589	0.589	0.000	0.000	0.000	0.000
177	A	198	LEU	0	-0.007	-0.011	21.906	-0.570	-0.570	0.000	0.000	0.000	0.000
178	A	199	ASP	-1	-0.791	-0.887	21.355	-13.622	-13.622	0.000	0.000	0.000	0.000
179	A	200	VAL	0	-0.013	-0.005	23.781	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.019	0.000	26.552	0.238	0.238	0.000	0.000	0.000	0.000
181	A	202	GLY	0	0.024	0.039	23.955	0.107	0.107	0.000	0.000	0.000	0.000
182	A	203	GLY	0	0.036	0.005	21.997	-0.811	-0.811	0.000	0.000	0.000	0.000
183	A	204	SER	0	-0.090	-0.056	18.696	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	205	GLY	0	0.056	0.010	17.305	-1.124	-1.124	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.008	-0.016	15.980	-0.373	-0.373	0.000	0.000	0.000	0.000
186	A	207	TYR	0	0.018	0.004	17.199	-0.339	-0.339	0.000	0.000	0.000	0.000
187	A	208	THR	0	0.035	-0.010	17.397	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	209	MET	0	-0.067	-0.010	13.204	-0.682	-0.682	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.036	0.021	14.159	-1.052	-1.052	0.000	0.000	0.000	0.000
190	A	211	VAL	0	0.004	0.002	16.108	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	212	LEU	0	-0.026	-0.011	14.085	0.023	0.023	0.000	0.000	0.000	0.000
192	A	213	GLN	0	-0.042	-0.027	9.700	0.814	0.814	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.854	0.945	13.607	14.394	14.394	0.000	0.000	0.000	0.000
194	A	215	TYR	0	-0.030	-0.019	17.148	0.649	0.649	0.000	0.000	0.000	0.000
195	A	216	PRO	0	-0.003	-0.015	14.399	-0.275	-0.275	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.012	-0.008	15.491	-0.717	-0.717	0.000	0.000	0.000	0.000
197	A	218	TRP	0	-0.017	0.018	18.048	0.402	0.402	0.000	0.000	0.000	0.000
198	A	219	ARG	1	0.833	0.899	16.214	15.968	15.968	0.000	0.000	0.000	0.000
199	A	220	GLY	0	0.016	0.006	17.587	0.703	0.703	0.000	0.000	0.000	0.000
200	A	221	ILE	0	-0.014	-0.001	18.521	-0.550	-0.550	0.000	0.000	0.000	0.000
201	A	222	ILE	0	-0.025	0.005	18.275	0.288	0.288	0.000	0.000	0.000	0.000
202	A	223	PHE	0	0.024	0.012	21.205	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	224	ASP	-1	-0.775	-0.898	24.058	-11.920	-11.920	0.000	0.000	0.000	0.000
204	A	225	ARG	1	0.953	0.970	25.775	11.401	11.401	0.000	0.000	0.000	0.000
205	A	226	PRO	0	0.028	0.000	24.105	-0.552	-0.552	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.807	-0.903	22.943	-11.942	-11.942	0.000	0.000	0.000	0.000
207	A	228	VAL	0	-0.013	0.005	22.495	-0.489	-0.489	0.000	0.000	0.000	0.000
208	A	229	LEU	0	-0.010	-0.007	20.095	-0.894	-0.894	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.945	0.981	18.381	13.570	13.570	0.000	0.000	0.000	0.000
210	A	231	ILE	0	-0.005	0.002	16.754	-1.122	-1.122	0.000	0.000	0.000	0.000
211	A	232	ALA	0	0.018	0.009	15.703	-1.192	-1.192	0.000	0.000	0.000	0.000
212	A	233	ALA	0	-0.017	-0.011	14.369	-1.194	-1.194	0.000	0.000	0.000	0.000
213	A	234	GLU	-1	-0.838	-0.901	10.989	-28.956	-28.956	0.000	0.000	0.000	0.000
214	A	235	LEU	0	-0.017	-0.019	10.623	-2.735	-2.735	0.000	0.000	0.000	0.000
215	A	236	ALA	0	0.040	0.039	10.866	-1.458	-1.458	0.000	0.000	0.000	0.000
216	A	237	GLU	-1	-0.885	-0.943	7.339	-35.521	-35.521	0.000	0.000	0.000	0.000
217	A	238	GLN	0	-0.120	-0.071	6.158	-5.882	-5.882	0.000	0.000	0.000	0.000
218	A	239	THR	0	-0.057	-0.053	6.935	-3.382	-3.382	0.000	0.000	0.000	0.000
219	A	240	GLY	0	0.015	0.016	5.739	0.410	0.410	0.000	0.000	0.000	0.000
220	A	241	VAL	0	-0.033	-0.013	6.426	1.503	1.503	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.888	0.944	8.759	26.502	26.502	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.888	-0.931	9.642	-27.033	-27.033	0.000	0.000	0.000	0.000
223	A	244	ARG	1	0.741	0.858	11.987	23.820	23.820	0.000	0.000	0.000	0.000
224	A	245	LEU	0	0.016	0.022	13.768	1.354	1.354	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.827	-0.877	15.335	-15.521	-15.521	0.000	0.000	0.000	0.000
226	A	247	LEU	0	-0.044	-0.035	16.003	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	248	HIS	0	-0.026	-0.023	19.906	0.626	0.626	0.000	0.000	0.000	0.000
228	A	249	ALA	0	-0.016	-0.022	23.723	0.066	0.066	0.000	0.000	0.000	0.000
229	A	250	GLY	0	0.018	0.011	26.159	0.233	0.233	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.896	-0.948	29.610	-9.282	-9.282	0.000	0.000	0.000	0.000
231	A	252	MET	0	-0.014	-0.011	30.719	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	253	TRP	0	-0.011	-0.001	32.352	0.166	0.166	0.000	0.000	0.000	0.000
233	A	254	VAL	0	-0.053	-0.031	35.575	0.220	0.220	0.000	0.000	0.000	0.000
234	A	255	ASP	-1	-0.831	-0.887	32.022	-9.527	-9.527	0.000	0.000	0.000	0.000
235	A	256	PRO	0	-0.053	-0.021	32.101	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	257	PHE	0	0.013	0.002	29.795	-0.291	-0.291	0.000	0.000	0.000	0.000
237	A	258	PRO	0	-0.005	0.004	25.635	0.239	0.239	0.000	0.000	0.000	0.000
238	A	259	PRO	0	0.005	-0.009	28.025	0.018	0.018	0.000	0.000	0.000	0.000
239	A	260	ALA	0	0.024	0.005	26.437	-0.502	-0.502	0.000	0.000	0.000	0.000
240	A	261	ASP	-1	-0.752	-0.871	26.309	-11.092	-11.092	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.788	-0.834	25.359	-11.225	-11.225	0.000	0.000	0.000	0.000
242	A	263	ILE	0	0.038	0.018	26.141	-0.412	-0.412	0.000	0.000	0.000	0.000
243	A	264	LEU	0	-0.050	-0.021	23.108	0.265	0.265	0.000	0.000	0.000	0.000
244	A	265	LEU	0	0.047	0.022	26.876	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	266	SER	0	0.013	0.003	24.727	0.398	0.398	0.000	0.000	0.000	0.000
246	A	267	ASN	0	-0.087	-0.067	27.069	0.118	0.118	0.000	0.000	0.000	0.000
247	A	268	VAL	0	0.067	0.052	28.707	0.146	0.146	0.000	0.000	0.000	0.000
248	A	269	LEU	0	0.017	0.003	31.288	0.277	0.277	0.000	0.000	0.000	0.000
249	A	270	HIS	1	0.807	0.880	31.347	9.902	9.902	0.000	0.000	0.000	0.000
250	A	271	ASP	-1	-0.877	-0.939	32.379	-9.589	-9.589	0.000	0.000	0.000	0.000
251	A	272	TRP	0	-0.003	-0.009	33.732	0.167	0.167	0.000	0.000	0.000	0.000
252	A	273	ASP	-1	-0.728	-0.838	38.612	-7.082	-7.082	0.000	0.000	0.000	0.000
253	A	274	ARG	1	0.756	0.821	41.605	6.740	6.740	0.000	0.000	0.000	0.000
254	A	275	PRO	0	0.002	-0.003	43.080	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	276	GLN	0	0.040	0.022	39.262	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	277	CYS	0	-0.023	-0.002	38.082	-0.262	-0.262	0.000	0.000	0.000	0.000
257	A	278	ALA	0	0.025	0.016	38.631	-0.149	-0.149	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.919	0.968	39.714	7.770	7.770	0.000	0.000	0.000	0.000
259	A	280	LEU	0	0.022	0.011	32.685	-0.092	-0.092	0.000	0.000	0.000	0.000
260	A	281	VAL	0	0.009	0.006	35.614	-0.215	-0.215	0.000	0.000	0.000	0.000
261	A	282	ALA	0	0.035	0.024	36.848	-0.087	-0.087	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.740	0.874	33.603	9.357	9.357	0.000	0.000	0.000	0.000
263	A	284	ALA	0	0.022	0.013	32.455	-0.106	-0.106	0.000	0.000	0.000	0.000
264	A	285	THR	0	0.025	-0.010	33.881	-0.166	-0.166	0.000	0.000	0.000	0.000
265	A	286	SER	0	-0.109	-0.057	36.167	0.077	0.077	0.000	0.000	0.000	0.000
266	A	287	GLY	0	0.002	0.004	33.813	0.105	0.105	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.036	0.004	30.807	-0.192	-0.192	0.000	0.000	0.000	0.000
268	A	289	PRO	0	0.008	0.016	31.381	0.363	0.363	0.000	0.000	0.000	0.000
269	A	290	GLU	-1	-0.836	-0.931	34.528	-8.258	-8.258	0.000	0.000	0.000	0.000
270	A	291	GLY	0	0.010	0.008	34.397	-0.166	-0.166	0.000	0.000	0.000	0.000
271	A	292	GLY	0	-0.017	-0.005	31.026	-0.403	-0.403	0.000	0.000	0.000	0.000
272	A	293	ARG	1	0.745	0.818	26.546	11.500	11.500	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.002	0.010	30.340	-0.282	-0.282	0.000	0.000	0.000	0.000
274	A	295	LEU	0	-0.028	-0.017	26.114	0.144	0.144	0.000	0.000	0.000	0.000
275	A	296	ILE	0	0.035	0.018	29.336	-0.219	-0.219	0.000	0.000	0.000	0.000
276	A	297	HIS	0	0.002	0.003	26.155	0.077	0.077	0.000	0.000	0.000	0.000
277	A	298	ASP	-1	-0.748	-0.844	29.532	-9.773	-9.773	0.000	0.000	0.000	0.000
278	A	299	VAL	0	0.001	-0.010	31.986	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	300	LEU	0	-0.047	-0.026	34.401	0.131	0.131	0.000	0.000	0.000	0.000
280	A	301	LEU	0	-0.011	0.003	37.825	0.024	0.024	0.000	0.000	0.000	0.000
281	A	302	ASN	0	0.001	-0.021	41.403	-0.095	-0.095	0.000	0.000	0.000	0.000
282	A	303	SER	0	0.014	-0.002	44.058	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	304	ASP	-1	-0.805	-0.876	46.216	-6.416	-6.416	0.000	0.000	0.000	0.000
284	A	305	LEU	0	0.020	0.027	44.732	0.102	0.102	0.000	0.000	0.000	0.000
285	A	306	THR	0	-0.037	-0.044	47.133	0.054	0.054	0.000	0.000	0.000	0.000
286	A	307	GLY	0	0.017	0.019	44.704	0.040	0.040	0.000	0.000	0.000	0.000
287	A	308	PRO	0	-0.016	-0.002	40.171	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	309	LEU	0	0.059	0.018	42.381	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	310	GLU	-1	-0.853	-0.929	37.534	-7.999	-7.999	0.000	0.000	0.000	0.000
290	A	311	ILE	0	-0.019	-0.023	35.806	-0.174	-0.174	0.000	0.000	0.000	0.000
291	A	312	ALA	0	0.026	0.021	39.134	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	313	LEU	0	-0.008	-0.008	40.686	0.040	0.040	0.000	0.000	0.000	0.000
293	A	314	TYR	0	-0.031	-0.007	32.181	-0.260	-0.260	0.000	0.000	0.000	0.000
294	A	315	SER	0	0.035	0.011	38.107	-0.122	-0.122	0.000	0.000	0.000	0.000
295	A	316	LEU	0	0.026	0.023	40.351	0.018	0.018	0.000	0.000	0.000	0.000
296	A	317	ALA	0	-0.010	0.010	37.469	0.014	0.014	0.000	0.000	0.000	0.000
297	A	318	LEU	0	-0.033	-0.022	34.244	-0.098	-0.098	0.000	0.000	0.000	0.000
298	A	319	PHE	0	0.024	0.033	38.059	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	320	SER	0	-0.068	-0.051	40.656	0.149	0.149	0.000	0.000	0.000	0.000
300	A	321	LEU	0	-0.101	-0.047	35.191	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	322	THR	0	-0.099	-0.044	35.505	-0.176	-0.176	0.000	0.000	0.000	0.000
302	A	323	GLU	-1	-0.863	-0.933	38.413	-7.716	-7.716	0.000	0.000	0.000	0.000
303	A	324	GLY	0	-0.021	0.006	39.252	0.191	0.191	0.000	0.000	0.000	0.000
304	A	325	ARG	1	0.792	0.861	39.697	7.433	7.433	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.029	0.013	38.256	-0.191	-0.191	0.000	0.000	0.000	0.000
306	A	327	TYR	0	-0.039	-0.034	38.533	0.341	0.341	0.000	0.000	0.000	0.000
307	A	328	SER	0	0.038	0.028	39.831	-0.183	-0.183	0.000	0.000	0.000	0.000
308	A	329	LEU	0	0.006	-0.008	37.904	-0.072	-0.072	0.000	0.000	0.000	0.000
309	A	330	GLU	-1	-0.932	-0.971	40.631	-6.737	-6.737	0.000	0.000	0.000	0.000
310	A	331	GLU	-1	-0.700	-0.818	42.429	-7.181	-7.181	0.000	0.000	0.000	0.000
311	A	332	TYR	0	0.000	-0.014	35.368	0.031	0.031	0.000	0.000	0.000	0.000
312	A	333	ARG	1	0.917	0.957	39.851	7.427	7.427	0.000	0.000	0.000	0.000
313	A	334	GLY	0	0.016	0.024	41.674	0.070	0.070	0.000	0.000	0.000	0.000
314	A	335	TRP	0	-0.001	-0.010	39.139	0.004	0.004	0.000	0.000	0.000	0.000
315	A	336	ILE	0	-0.040	-0.018	36.917	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	337	ALA	0	-0.014	-0.011	40.061	0.007	0.007	0.000	0.000	0.000	0.000
317	A	338	GLY	0	-0.013	-0.002	43.564	0.108	0.108	0.000	0.000	0.000	0.000
318	A	339	ALA	0	-0.055	-0.027	39.949	0.055	0.055	0.000	0.000	0.000	0.000
319	A	340	ASP	-1	-0.915	-0.949	41.087	-7.192	-7.192	0.000	0.000	0.000	0.000
320	A	341	LEU	0	-0.039	-0.010	36.213	-0.126	-0.126	0.000	0.000	0.000	0.000
321	A	342	LYS	1	0.942	0.975	39.324	7.778	7.778	0.000	0.000	0.000	0.000
322	A	343	TYR	0	0.014	-0.007	38.132	-0.245	-0.245	0.000	0.000	0.000	0.000
323	A	344	VAL	0	-0.066	-0.031	35.231	0.165	0.165	0.000	0.000	0.000	0.000
324	A	345	ASP	-1	-0.862	-0.934	34.424	-8.783	-8.783	0.000	0.000	0.000	0.000
325	A	346	CYS	0	-0.104	-0.048	34.547	-0.203	-0.203	0.000	0.000	0.000	0.000
326	A	347	ILE	0	0.053	0.041	30.338	0.143	0.143	0.000	0.000	0.000	0.000
327	A	348	PRO	0	-0.056	-0.035	31.447	-0.188	-0.188	0.000	0.000	0.000	0.000
328	A	349	THR	0	0.007	-0.016	26.625	-0.156	-0.156	0.000	0.000	0.000	0.000
329	A	350	SER	0	0.001	-0.015	26.383	0.055	0.055	0.000	0.000	0.000	0.000
330	A	351	ALA	0	-0.004	-0.001	28.217	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	352	HIS	0	-0.050	-0.039	29.971	0.064	0.064	0.000	0.000	0.000	0.000
332	A	353	GLY	0	-0.012	0.009	29.915	0.274	0.274	0.000	0.000	0.000	0.000
333	A	354	HIS	1	0.880	0.930	30.979	9.342	9.342	0.000	0.000	0.000	0.000
334	A	355	LEU	0	0.015	0.019	27.106	-0.100	-0.100	0.000	0.000	0.000	0.000
335	A	356	ILE	0	0.001	-0.006	30.400	0.249	0.249	0.000	0.000	0.000	0.000
336	A	357	LEU	0	-0.025	-0.009	29.521	-0.262	-0.262	0.000	0.000	0.000	0.000
337	A	358	SER	0	0.019	-0.007	33.028	0.444	0.444	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.929	-0.965	33.778	-9.294	-9.294	0.000	0.000	0.000	0.000
339	A	360	LYS	1	0.832	0.917	35.189	8.706	8.706	0.000	0.000	0.000	0.000
340	A	361	VAL	-1	-0.880	-0.938	36.981	-7.897	-7.897	0.000	0.000	0.000	0.000

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