FMO DATABASE

FMODB ID: 4JQ7N

Calculation Name: 1YGA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YGA

Chain ID: A

ChEMBL ID:

UniProt ID: P53757

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5425473.080654
FMO2-HF: Nuclear repulsion	5294598.930522
FMO2-HF: Total energy	-130874.150132
FMO2-MP2: Total energy	-131256.496063

3D Structure

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-48.482	-46.947	-0.019	-0.725	-0.791	0.004

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.958 / q_NPA : -0.983

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	9	LYS	1	0.874	0.931	3.810	-31.717	-30.182	-0.019	-0.725	-0.791	0.004
4	A	10	TYR	0	-0.001	-0.014	6.629	-2.957	-2.957	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.028	0.037	6.346	-1.996	-1.996	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.029	-0.029	7.370	-2.138	-2.138	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.008	0.006	8.093	2.143	2.143	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.024	-0.002	10.662	-1.234	-1.234	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.004	0.006	13.818	0.243	0.243	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.053	0.011	16.367	-0.638	-0.638	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.937	-0.976	19.385	12.492	12.492	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.918	-0.965	19.319	14.408	14.408	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.915	0.950	21.700	-11.805	-11.805	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.890	0.961	24.759	-11.097	-11.097	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.064	0.040	24.175	-0.233	-0.233	0.000	0.000	0.000	0.000
16	A	22	GLN	0	0.015	0.013	17.552	0.077	0.077	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.047	0.029	18.503	-0.444	-0.444	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.028	-0.021	13.711	0.799	0.799	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.018	-0.001	13.289	-0.645	-0.645	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.016	0.012	10.435	1.899	1.899	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.020	0.001	6.434	-1.515	-1.515	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.026	-0.001	9.501	-0.868	-0.868	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.027	0.030	11.454	-0.995	-0.995	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.038	-0.017	12.968	-1.099	-1.099	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.016	-0.015	14.022	-1.546	-1.546	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.010	0.008	15.144	0.939	0.939	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.027	-0.015	14.149	-0.437	-0.437	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.833	-0.914	17.284	13.426	13.426	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.004	0.000	19.250	0.395	0.395	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.925	0.967	20.170	-14.700	-14.700	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.034	0.013	23.846	0.091	0.091	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.030	-0.044	27.161	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.004	0.009	25.041	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.050	-0.023	25.920	0.036	0.036	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.058	-0.044	23.017	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.010	0.001	25.137	-0.442	-0.442	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.020	0.014	22.072	-0.337	-0.337	0.000	0.000	0.000	0.000
38	A	44	GLN	0	-0.054	-0.012	24.212	0.587	0.587	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.047	0.012	20.660	0.270	0.270	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.080	-0.064	18.069	-0.675	-0.675	0.000	0.000	0.000	0.000
41	A	47	SER	0	-0.009	-0.007	17.233	0.363	0.363	0.000	0.000	0.000	0.000
42	A	48	ASN	0	0.027	0.014	14.210	2.546	2.546	0.000	0.000	0.000	0.000
43	A	49	VAL	0	0.046	0.012	11.691	-0.917	-0.917	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.001	-0.005	13.720	0.581	0.581	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.925	-0.966	14.746	15.696	15.696	0.000	0.000	0.000	0.000
46	A	52	TYR	0	-0.002	-0.004	15.832	-0.666	-0.666	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.077	-0.033	14.395	-0.466	-0.466	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.026	-0.015	18.211	-0.469	-0.469	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.756	-0.838	21.114	12.078	12.078	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.012	0.009	23.019	0.009	0.009	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.064	-0.040	25.156	-0.915	-0.915	0.000	0.000	0.000	0.000
52	A	58	MET	0	-0.026	0.000	23.236	-0.174	-0.174	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.010	-0.006	21.720	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.041	0.020	20.917	0.572	0.572	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.023	-0.003	19.471	0.748	0.748	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.008	0.006	18.114	-0.978	-0.978	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.030	-0.012	20.420	0.342	0.342	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.028	0.032	22.939	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.834	0.877	23.135	-11.770	-11.770	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.011	-0.011	24.797	-0.392	-0.392	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.017	0.010	27.525	0.082	0.082	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.036	0.009	28.666	-0.541	-0.541	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.917	0.958	31.458	-8.446	-8.446	0.000	0.000	0.000	0.000
64	A	70	ILE	0	0.004	0.024	31.408	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.018	-0.014	35.279	0.044	0.044	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.936	0.956	38.525	-7.178	-7.178	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.016	0.017	34.650	0.031	0.031	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.074	-0.035	35.082	0.121	0.121	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.054	0.033	31.794	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.005	-0.010	37.267	0.046	0.046	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.076	-0.032	33.307	0.053	0.053	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.854	-0.931	38.045	7.436	7.436	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.893	-0.924	35.611	8.456	8.456	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.025	0.025	39.062	0.014	0.014	0.000	0.000	0.000	0.000
75	A	81	PRO	0	-0.020	-0.024	38.603	0.165	0.165	0.000	0.000	0.000	0.000
76	A	82	HIS	1	0.847	0.907	33.251	-8.776	-8.776	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.939	0.966	35.031	-8.639	-8.639	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.010	0.010	29.605	0.242	0.242	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.064	-0.056	29.780	-0.406	-0.406	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.060	-0.026	31.361	0.153	0.153	0.000	0.000	0.000	0.000
81	A	87	ASN	0	-0.010	-0.008	28.931	-0.140	-0.140	0.000	0.000	0.000	0.000
82	A	88	ASN	0	-0.008	-0.009	32.745	-0.153	-0.153	0.000	0.000	0.000	0.000
83	A	89	CYS	0	0.031	0.017	35.199	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.020	0.023	37.990	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	91	ASN	0	-0.001	-0.006	36.409	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	92	THR	0	0.051	0.025	30.402	0.012	0.012	0.000	0.000	0.000	0.000
87	A	93	ASN	0	-0.001	-0.019	31.297	-0.163	-0.163	0.000	0.000	0.000	0.000
88	A	94	HIS	0	0.076	0.026	26.273	0.328	0.328	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.017	-0.016	25.350	0.419	0.419	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.020	-0.010	26.393	0.313	0.313	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.035	0.014	24.484	0.404	0.404	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.025	0.005	22.835	0.536	0.536	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.012	0.006	21.703	0.247	0.247	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.012	-0.010	18.362	0.576	0.576	0.000	0.000	0.000	0.000
95	A	101	ASN	0	0.047	0.033	16.997	0.593	0.593	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.015	-0.003	16.656	0.784	0.784	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.778	0.897	14.989	-13.494	-13.494	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.052	0.009	8.438	-0.569	-0.569	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.021	0.032	10.858	-0.796	-0.796	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.896	0.946	5.202	-31.521	-31.521	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.010	-0.003	7.617	-1.643	-1.643	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.025	-0.011	8.434	2.264	2.264	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.016	-0.017	10.477	0.765	0.765	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.009	0.010	11.223	-1.128	-1.128	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.948	-0.963	13.489	14.992	14.992	0.000	0.000	0.000	0.000
106	A	112	ASN	0	-0.023	-0.029	17.031	-0.395	-0.395	0.000	0.000	0.000	0.000
107	A	113	PRO	0	-0.015	0.005	19.610	-0.372	-0.372	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.022	0.005	22.921	-0.636	-0.636	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.977	0.971	23.884	-10.901	-10.901	0.000	0.000	0.000	0.000
110	A	116	GLY	0	-0.018	-0.006	23.441	-0.312	-0.312	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.010	0.028	22.822	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.009	-0.007	17.464	0.108	0.108	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.037	0.020	17.813	-0.356	-0.356	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.008	0.013	11.963	0.874	0.874	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.893	-0.952	14.091	14.959	14.959	0.000	0.000	0.000	0.000
116	A	122	PHE	0	-0.004	0.002	9.839	1.807	1.807	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.933	0.972	12.512	-17.376	-17.376	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.016	0.005	12.902	1.519	1.519	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.018	0.022	15.198	-1.001	-1.001	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.755	-0.852	17.471	14.173	14.173	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.774	-0.911	19.156	14.433	14.433	0.000	0.000	0.000	0.000
122	A	128	HIS	1	0.788	0.886	21.446	-11.822	-11.822	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.058	-0.014	19.541	-0.202	-0.202	0.000	0.000	0.000	0.000
124	A	130	GLN	0	-0.048	-0.009	16.693	1.313	1.313	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.008	-0.011	14.429	-0.568	-0.568	0.000	0.000	0.000	0.000
126	A	132	ASN	0	-0.016	-0.004	16.764	0.160	0.160	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.038	0.032	19.301	-0.233	-0.233	0.000	0.000	0.000	0.000
128	A	134	ASN	0	0.040	-0.022	22.192	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.818	-0.886	24.202	10.242	10.242	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.030	-0.003	26.026	-0.514	-0.514	0.000	0.000	0.000	0.000
131	A	137	PRO	0	-0.024	-0.013	27.405	0.275	0.275	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.042	0.013	27.825	0.081	0.081	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.858	-0.929	22.723	12.571	12.571	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.022	-0.021	22.757	-0.317	-0.317	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.905	-0.940	18.689	14.906	14.906	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.020	-0.025	18.407	-0.664	-0.664	0.000	0.000	0.000	0.000
137	A	143	THR	0	0.001	-0.006	17.412	1.133	1.133	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.012	-0.008	16.569	-0.844	-0.844	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.958	0.983	16.489	-12.172	-12.172	0.000	0.000	0.000	0.000
140	A	146	TYR	0	0.000	-0.006	16.126	-0.984	-0.984	0.000	0.000	0.000	0.000
141	A	147	THR	0	0.031	0.008	18.593	0.635	0.635	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.046	0.002	20.003	-0.471	-0.471	0.000	0.000	0.000	0.000
143	A	149	ASN	0	0.032	0.012	22.152	0.031	0.031	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.012	-0.034	23.157	-0.244	-0.244	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.074	-0.030	25.585	-0.228	-0.228	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.912	-0.960	29.054	8.878	8.878	0.000	0.000	0.000	0.000
147	A	153	MET	0	-0.050	-0.011	27.176	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.013	0.009	27.029	-0.172	-0.172	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.006	-0.001	20.019	0.489	0.489	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.896	-0.946	23.472	10.630	10.630	0.000	0.000	0.000	0.000
151	A	157	MET	0	-0.022	-0.020	21.137	0.793	0.793	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.959	-0.986	21.712	11.247	11.247	0.000	0.000	0.000	0.000
153	A	159	TYR	0	0.000	-0.009	21.073	0.514	0.514	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.013	0.002	21.918	-0.666	-0.666	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.026	-0.018	21.905	0.619	0.619	0.000	0.000	0.000	0.000
156	A	162	GLN	0	0.038	0.020	23.189	-0.995	-0.995	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.030	-0.007	24.313	0.456	0.456	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.028	0.028	22.155	-0.287	-0.287	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.933	0.957	25.374	-11.267	-11.267	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.009	0.009	27.625	0.162	0.162	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.877	-0.942	30.413	8.662	8.662	0.000	0.000	0.000	0.000
162	A	168	ALA	0	-0.007	-0.024	32.212	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	169	THR	0	-0.020	-0.019	27.468	0.341	0.341	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.036	0.005	30.533	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.057	-0.028	25.021	0.379	0.379	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.028	0.000	27.762	-0.317	-0.317	0.000	0.000	0.000	0.000
167	A	173	MET	0	0.015	0.021	20.704	0.095	0.095	0.000	0.000	0.000	0.000
168	A	174	THR	0	-0.006	-0.024	24.814	-0.332	-0.332	0.000	0.000	0.000	0.000
169	A	175	ASN	0	0.038	0.026	21.417	0.302	0.302	0.000	0.000	0.000	0.000
170	A	176	HIS	0	-0.030	-0.025	23.758	-0.716	-0.716	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.024	-0.009	22.863	0.207	0.207	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.052	-0.030	24.781	-0.682	-0.682	0.000	0.000	0.000	0.000
173	A	179	PHE	0	0.013	-0.014	26.203	0.312	0.312	0.000	0.000	0.000	0.000
174	A	180	ASN	0	0.003	-0.010	28.787	-0.469	-0.469	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.007	-0.002	29.906	0.220	0.220	0.000	0.000	0.000	0.000
176	A	182	ASN	0	0.003	0.009	32.202	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.926	0.973	24.072	-12.474	-12.474	0.000	0.000	0.000	0.000
178	A	184	VAL	0	-0.014	-0.005	29.419	0.062	0.062	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.922	0.958	31.306	-8.582	-8.582	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.017	0.001	33.847	-0.308	-0.308	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.926	-0.948	27.341	11.108	11.108	0.000	0.000	0.000	0.000
182	A	188	LYS	1	0.915	0.942	29.477	-10.159	-10.159	0.000	0.000	0.000	0.000
183	A	189	SER	0	0.014	0.014	33.426	-0.145	-0.145	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.032	0.035	33.587	0.084	0.084	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.968	0.999	36.091	-7.795	-7.795	0.000	0.000	0.000	0.000
186	A	192	GLY	0	-0.017	-0.009	39.292	0.070	0.070	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.058	-0.032	35.947	0.022	0.022	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.940	-0.968	38.840	6.994	6.994	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.005	-0.014	37.390	0.199	0.199	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.864	0.942	39.422	-7.111	-7.111	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.017	0.026	38.231	0.242	0.242	0.000	0.000	0.000	0.000
192	A	198	CYS	0	-0.012	-0.001	39.672	-0.142	-0.142	0.000	0.000	0.000	0.000
193	A	199	SER	0	-0.002	-0.005	41.453	-0.245	-0.245	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.053	0.032	42.545	0.188	0.188	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.929	0.974	44.969	-6.301	-6.301	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.027	-0.044	41.420	0.195	0.195	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.030	0.017	39.468	-0.178	-0.178	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.858	-0.899	43.171	6.329	6.329	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.032	-0.014	40.666	0.070	0.070	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.014	-0.014	43.989	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	207	GLU	-1	-0.891	-0.959	43.785	6.538	6.538	0.000	0.000	0.000	0.000
202	A	208	GLY	0	-0.014	0.008	43.961	0.095	0.095	0.000	0.000	0.000	0.000
203	A	209	ALA	0	-0.022	-0.025	40.362	0.152	0.152	0.000	0.000	0.000	0.000
204	A	210	LEU	0	0.019	0.016	37.960	0.248	0.248	0.000	0.000	0.000	0.000
205	A	211	LEU	0	-0.038	-0.021	38.675	0.146	0.146	0.000	0.000	0.000	0.000
206	A	212	PRO	0	0.018	0.014	39.997	-0.191	-0.191	0.000	0.000	0.000	0.000
207	A	213	THR	0	-0.008	-0.041	42.948	0.015	0.015	0.000	0.000	0.000	0.000
208	A	214	GLY	0	0.009	0.016	45.419	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.918	0.982	46.485	-5.993	-5.993	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.007	-0.005	44.688	0.149	0.149	0.000	0.000	0.000	0.000
211	A	217	ILE	0	-0.040	-0.026	46.562	-0.174	-0.174	0.000	0.000	0.000	0.000
212	A	218	GLU	-1	-0.902	-0.952	47.055	6.206	6.206	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.887	0.940	43.104	-7.113	-7.113	0.000	0.000	0.000	0.000
214	A	220	ASN	0	0.001	-0.013	46.928	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	221	ILE	0	-0.033	-0.015	40.714	0.095	0.095	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.004	0.016	44.711	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	223	THR	0	0.047	0.014	43.718	0.175	0.175	0.000	0.000	0.000	0.000
218	A	224	PHE	0	-0.037	-0.043	38.432	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	225	ASP	-1	-0.913	-0.950	44.254	6.398	6.398	0.000	0.000	0.000	0.000
220	A	226	SER	0	0.000	0.021	47.079	-0.160	-0.160	0.000	0.000	0.000	0.000
221	A	227	THR	0	-0.007	-0.019	47.887	0.129	0.129	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.937	0.963	48.670	-6.138	-6.138	0.000	0.000	0.000	0.000
223	A	229	PRO	0	0.027	0.008	43.425	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	230	THR	0	0.025	0.022	42.866	-0.145	-0.145	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.016	-0.006	42.462	0.161	0.161	0.000	0.000	0.000	0.000
226	A	232	LEU	0	-0.014	-0.002	37.355	-0.099	-0.099	0.000	0.000	0.000	0.000
227	A	233	HIS	0	0.009	-0.013	41.231	0.122	0.122	0.000	0.000	0.000	0.000
228	A	234	GLU	-1	-0.899	-0.961	40.367	7.990	7.990	0.000	0.000	0.000	0.000
229	A	235	ASP	-1	-0.849	-0.913	40.701	7.431	7.431	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.043	0.006	42.640	0.033	0.033	0.000	0.000	0.000	0.000
231	A	237	PRO	0	-0.007	-0.014	42.389	0.005	0.005	0.000	0.000	0.000	0.000
232	A	238	VAL	0	0.035	0.015	39.650	0.164	0.164	0.000	0.000	0.000	0.000
233	A	239	PHE	0	-0.045	-0.029	38.534	-0.187	-0.187	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.781	-0.903	35.729	8.829	8.829	0.000	0.000	0.000	0.000
235	A	241	CYS	0	-0.114	-0.021	37.683	-0.175	-0.175	0.000	0.000	0.000	0.000
236	A	242	THR	0	0.039	0.004	36.545	0.141	0.141	0.000	0.000	0.000	0.000
237	A	243	PHE	0	-0.005	0.009	38.014	-0.271	-0.271	0.000	0.000	0.000	0.000
238	A	244	ILE	0	0.006	-0.005	38.695	0.186	0.186	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.020	-0.010	35.551	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.901	-0.970	39.994	6.684	6.684	0.000	0.000	0.000	0.000
241	A	247	ALA	0	-0.010	-0.008	40.752	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	248	ASN	0	0.000	0.007	36.143	-0.121	-0.121	0.000	0.000	0.000	0.000
243	A	249	LYS	1	0.895	0.952	39.027	-6.597	-6.597	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.949	-0.974	40.947	6.820	6.820	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.014	0.015	34.289	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.911	0.947	38.997	-7.087	-7.087	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.025	0.011	35.969	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	254	THR	0	0.018	-0.016	31.056	0.001	0.001	0.000	0.000	0.000	0.000
249	A	255	ASP	-1	-0.814	-0.883	31.076	9.634	9.634	0.000	0.000	0.000	0.000
250	A	256	SER	0	-0.027	-0.030	30.690	-0.235	-0.235	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.011	-0.008	28.486	-0.205	-0.205	0.000	0.000	0.000	0.000
252	A	258	SER	0	-0.027	-0.001	31.891	-0.207	-0.207	0.000	0.000	0.000	0.000
253	A	259	VAL	0	-0.042	-0.011	34.671	-0.250	-0.250	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.027	-0.006	35.152	-0.387	-0.387	0.000	0.000	0.000	0.000
255	A	261	LYS	1	0.956	0.976	34.902	-7.189	-7.189	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.012	0.000	30.308	0.039	0.039	0.000	0.000	0.000	0.000
257	A	263	VAL	0	-0.021	-0.005	33.905	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	264	PRO	0	0.022	0.030	35.192	0.182	0.182	0.000	0.000	0.000	0.000
259	A	265	VAL	0	-0.012	-0.044	34.200	-0.244	-0.244	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.011	0.001	33.620	-0.172	-0.172	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.894	0.962	35.212	-7.465	-7.465	0.000	0.000	0.000	0.000
262	A	268	ALA	0	0.018	0.004	34.758	-0.155	-0.155	0.000	0.000	0.000	0.000
263	A	269	TYR	0	-0.023	-0.004	36.298	0.139	0.139	0.000	0.000	0.000	0.000
264	A	270	HIS	0	0.043	0.026	36.233	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	271	PRO	0	0.007	0.006	38.109	0.073	0.073	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.923	-0.961	38.430	7.856	7.856	0.000	0.000	0.000	0.000
267	A	273	SER	0	-0.067	-0.050	34.118	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	274	HIS	1	0.844	0.905	35.949	-7.619	-7.619	0.000	0.000	0.000	0.000
269	A	275	ILE	0	0.031	0.036	30.753	0.004	0.004	0.000	0.000	0.000	0.000
270	A	276	LYS	1	0.906	0.952	34.628	-8.121	-8.121	0.000	0.000	0.000	0.000
271	A	277	PHE	0	0.003	-0.009	28.942	0.217	0.217	0.000	0.000	0.000	0.000
272	A	278	GLU	-1	-0.920	-0.971	32.279	8.113	8.113	0.000	0.000	0.000	0.000
273	A	279	VAL	0	0.035	0.027	29.943	0.331	0.331	0.000	0.000	0.000	0.000
274	A	280	SER	0	0.034	0.011	31.055	-0.474	-0.474	0.000	0.000	0.000	0.000
275	A	281	THR	0	0.007	-0.007	29.928	0.335	0.335	0.000	0.000	0.000	0.000
276	A	282	THR	0	0.026	0.023	31.015	-0.163	-0.163	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.767	-0.856	30.226	9.529	9.529	0.000	0.000	0.000	0.000
278	A	284	PRO	0	0.014	0.010	33.186	-0.177	-0.177	0.000	0.000	0.000	0.000
279	A	285	THR	0	-0.056	-0.021	35.061	-0.246	-0.246	0.000	0.000	0.000	0.000
280	A	286	VAL	0	0.030	0.004	32.909	0.291	0.291	0.000	0.000	0.000	0.000
281	A	287	HIS	0	-0.037	-0.022	32.941	-0.329	-0.329	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.027	0.007	33.215	0.264	0.264	0.000	0.000	0.000	0.000
283	A	289	TYR	0	0.036	0.011	30.957	-0.223	-0.223	0.000	0.000	0.000	0.000
284	A	290	THR	0	-0.050	-0.040	33.386	0.213	0.213	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.075	0.023	32.525	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	292	ASP	-1	-0.779	-0.881	33.169	8.296	8.296	0.000	0.000	0.000	0.000
287	A	293	ASN	0	-0.011	-0.007	33.454	-0.263	-0.263	0.000	0.000	0.000	0.000
288	A	294	LEU	0	-0.084	-0.011	28.468	0.210	0.210	0.000	0.000	0.000	0.000
289	A	295	CYS	0	0.020	0.006	29.974	-0.238	-0.238	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.024	0.014	28.153	0.441	0.441	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.930	0.956	23.325	-13.424	-13.424	0.000	0.000	0.000	0.000
292	A	298	PHE	0	-0.041	-0.014	23.318	-0.153	-0.153	0.000	0.000	0.000	0.000
293	A	299	VAL	0	0.022	0.021	29.260	-0.141	-0.141	0.000	0.000	0.000	0.000
294	A	300	PRO	0	0.013	0.015	32.718	0.167	0.167	0.000	0.000	0.000	0.000
295	A	301	ARG	1	0.836	0.907	34.392	-8.015	-8.015	0.000	0.000	0.000	0.000
296	A	302	SER	0	-0.040	-0.022	30.954	0.032	0.032	0.000	0.000	0.000	0.000
297	A	303	GLY	0	0.019	-0.015	30.025	0.273	0.273	0.000	0.000	0.000	0.000
298	A	304	PHE	0	-0.030	-0.007	31.103	-0.195	-0.195	0.000	0.000	0.000	0.000
299	A	305	ALA	0	0.026	0.022	28.993	0.290	0.290	0.000	0.000	0.000	0.000
300	A	306	VAL	0	-0.045	-0.035	29.503	-0.394	-0.394	0.000	0.000	0.000	0.000
301	A	307	GLN	0	0.024	0.014	28.364	0.375	0.375	0.000	0.000	0.000	0.000
302	A	308	GLN	0	0.032	0.044	25.618	-0.520	-0.520	0.000	0.000	0.000	0.000
303	A	309	GLY	0	0.034	0.031	29.589	0.342	0.342	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.731	0.836	30.606	-9.728	-9.728	0.000	0.000	0.000	0.000
305	A	311	TYR	0	-0.018	-0.010	34.176	-0.100	-0.100	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.022	0.014	34.989	0.230	0.230	0.000	0.000	0.000	0.000
307	A	313	ASP	-1	-0.731	-0.863	35.795	7.660	7.660	0.000	0.000	0.000	0.000
308	A	314	ALA	0	0.038	0.025	35.763	-0.170	-0.170	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.015	-0.004	34.419	-0.141	-0.141	0.000	0.000	0.000	0.000
310	A	316	ASN	0	-0.072	-0.057	36.865	-0.120	-0.120	0.000	0.000	0.000	0.000
311	A	317	ARG	1	0.793	0.909	40.108	-7.482	-7.482	0.000	0.000	0.000	0.000
312	A	318	ASP	-1	-0.861	-0.939	41.493	6.928	6.928	0.000	0.000	0.000	0.000
313	A	319	GLU	-1	-0.985	-0.991	43.147	6.824	6.824	0.000	0.000	0.000	0.000
314	A	320	TRP	0	0.013	-0.016	38.942	0.147	0.147	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.904	0.951	38.110	-7.578	-7.578	0.000	0.000	0.000	0.000
316	A	322	GLY	0	-0.001	-0.005	37.144	0.198	0.198	0.000	0.000	0.000	0.000
317	A	323	CYS	0	-0.041	-0.005	35.209	0.177	0.177	0.000	0.000	0.000	0.000
318	A	324	VAL	0	-0.002	0.025	32.625	0.294	0.294	0.000	0.000	0.000	0.000
319	A	325	LEU	0	-0.032	-0.005	32.523	0.233	0.233	0.000	0.000	0.000	0.000
320	A	326	LEU	0	0.021	0.020	27.499	-0.137	-0.137	0.000	0.000	0.000	0.000
321	A	327	LYS	1	0.972	0.983	31.794	-7.797	-7.797	0.000	0.000	0.000	0.000
322	A	328	ARG	1	0.986	0.986	31.054	-8.290	-8.290	0.000	0.000	0.000	0.000
323	A	329	GLY	0	-0.032	-0.012	30.898	-0.266	-0.266	0.000	0.000	0.000	0.000
324	A	330	GLU	-1	-0.955	-0.959	31.958	8.442	8.442	0.000	0.000	0.000	0.000
325	A	331	VAL	0	-0.005	-0.009	26.765	0.379	0.379	0.000	0.000	0.000	0.000
326	A	332	TYR	0	-0.005	-0.010	25.279	-0.204	-0.204	0.000	0.000	0.000	0.000
327	A	333	THR	0	0.035	-0.011	26.477	0.388	0.388	0.000	0.000	0.000	0.000
328	A	334	SER	0	-0.048	-0.038	26.402	-0.256	-0.256	0.000	0.000	0.000	0.000
329	A	335	LYS	1	1.012	1.014	26.001	-9.989	-9.989	0.000	0.000	0.000	0.000
330	A	336	THR	0	-0.001	-0.008	26.226	-0.555	-0.555	0.000	0.000	0.000	0.000
331	A	337	GLN	0	-0.061	-0.034	26.151	0.063	0.063	0.000	0.000	0.000	0.000
332	A	338	TYR	0	-0.037	0.000	24.008	-0.435	-0.435	0.000	0.000	0.000	0.000
333	A	339	LYS	1	0.984	0.987	27.815	-8.899	-8.899	0.000	0.000	0.000	0.000
334	A	340	PHE	0	-0.022	-0.029	26.740	-0.158	-0.158	0.000	0.000	0.000	0.000
335	A	341	ASP	-1	-0.861	-0.925	31.186	8.506	8.506	0.000	0.000	0.000	0.000
336	A	342	ILE	0	-0.051	-0.013	31.117	0.074	0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)