FMO DATABASE

FMODB ID: 8N11Y

Calculation Name: 3V4H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V4H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CLE0

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1266581.152334
FMO2-HF: Nuclear repulsion	1210235.038142
FMO2-HF: Total energy	-56346.114192
FMO2-MP2: Total energy	-56508.404824

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:4:ASP)

Summations of interaction energy for fragment #1(A:4: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.
1.44	5.698	1.35	-1.965	-3.642	-0.005

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.181 / q_NPA : 0.037

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].
4	A	5	MET	0	-0.111	0.089	3.473	-0.760	-0.073	0.054	-0.271	-0.469	0.001
5	A	6	PHE	0	0.046	-0.104	3.751	-0.363	0.912	-0.021	-0.625	-0.629	0.003
6	A	6	PHE	0	-0.060	0.095	3.253	0.765	0.357	0.014	0.684	-0.290	0.001
7	A	7	ILE	0	0.097	-0.058	6.815	0.064	0.064	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.081	0.093	10.300	0.024	0.024	0.000	0.000	0.000	0.000
9	A	8	LYS	0	0.118	-0.109	10.454	0.016	0.016	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.763	1.001	12.519	0.701	0.701	0.000	0.000	0.000	0.000
11	A	9	ILE	0	0.073	-0.094	13.364	0.016	0.016	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.071	0.107	14.534	0.011	0.011	0.000	0.000	0.000	0.000
13	A	10	ASP	0	0.147	-0.108	16.659	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	10	ASP	-1	-0.975	-0.807	20.206	-0.244	-0.244	0.000	0.000	0.000	0.000
15	A	11	GLY	0	-0.042	-0.121	20.000	0.034	0.034	0.000	0.000	0.000	0.000
16	A	12	ILE	0	0.056	-0.003	19.086	0.012	0.012	0.000	0.000	0.000	0.000
17	A	12	ILE	0	-0.108	0.107	17.579	0.007	0.007	0.000	0.000	0.000	0.000
18	A	13	GLU	0	0.073	-0.132	16.475	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	13	GLU	-1	-0.890	-0.785	17.131	-0.328	-0.328	0.000	0.000	0.000	0.000
20	A	14	GLY	0	0.038	-0.082	13.263	0.072	0.072	0.000	0.000	0.000	0.000
21	A	15	GLU	0	0.021	-0.028	12.765	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	15	GLU	-1	-0.849	-0.816	12.996	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	16	SER	0	0.054	-0.083	9.356	0.119	0.119	0.000	0.000	0.000	0.000
24	A	16	SER	0	-0.036	0.081	7.909	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	17	LEU	0	0.038	-0.104	10.227	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	17	LEU	0	-0.052	0.120	11.366	0.012	0.012	0.000	0.000	0.000	0.000
27	A	18	ASP	0	0.120	-0.082	7.307	0.217	0.217	0.000	0.000	0.000	0.000
28	A	18	ASP	-1	-0.773	-0.763	6.571	-3.092	-3.092	0.000	0.000	0.000	0.000
29	A	19	ALA	0	0.003	-0.122	8.599	0.191	0.191	0.000	0.000	0.000	0.000
30	A	19	ALA	0	-0.055	0.111	10.775	0.016	0.016	0.000	0.000	0.000	0.000
31	A	20	ASN	0	0.056	-0.111	9.330	0.284	0.284	0.000	0.000	0.000	0.000
32	A	20	ASN	0	-0.120	0.072	8.574	0.132	0.132	0.000	0.000	0.000	0.000
33	A	21	HIS	0	0.050	-0.044	8.327	0.169	0.169	0.000	0.000	0.000	0.000
34	A	21	HIS	1	0.658	0.912	6.975	2.188	2.188	0.000	0.000	0.000	0.000
35	A	22	LYS	0	0.209	-0.080	9.671	0.049	0.049	0.000	0.000	0.000	0.000
36	A	22	LYS	1	0.702	1.006	12.129	0.890	0.890	0.000	0.000	0.000	0.000
37	A	23	ASN	0	-0.021	-0.082	12.348	0.014	0.014	0.000	0.000	0.000	0.000
38	A	23	ASN	0	-0.134	0.027	15.397	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	24	GLU	0	0.188	-0.060	11.026	0.177	0.177	0.000	0.000	0.000	0.000
40	A	24	GLU	-1	-0.858	-0.763	10.048	-1.203	-1.203	0.000	0.000	0.000	0.000
41	A	25	ILE	0	0.047	-0.124	10.543	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	25	ILE	0	-0.084	0.112	10.367	0.023	0.023	0.000	0.000	0.000	0.000
43	A	26	GLN	0	0.187	-0.067	6.558	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	26	GLN	0	-0.085	0.133	4.119	0.067	0.134	-0.001	-0.013	-0.053	0.000
45	A	27	VAL	0	0.007	-0.129	5.802	0.076	0.076	0.000	0.000	0.000	0.000
46	A	27	VAL	0	-0.139	0.084	6.519	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	28	LEU	0	0.102	-0.112	5.418	0.996	0.996	0.000	0.000	0.000	0.000
48	A	28	LEU	0	-0.091	0.103	7.162	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	29	ALA	0	0.076	-0.107	7.802	0.510	0.510	0.000	0.000	0.000	0.000
50	A	29	ALA	0	-0.057	0.101	10.681	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	30	TRP	0	0.005	-0.116	9.754	-0.210	-0.210	0.000	0.000	0.000	0.000
52	A	30	TRP	0	-0.033	0.102	8.387	-0.225	-0.225	0.000	0.000	0.000	0.000
53	A	31	ASN	0	0.004	-0.085	11.897	0.126	0.126	0.000	0.000	0.000	0.000
54	A	31	ASN	0	-0.076	0.058	15.110	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	32	TRP	0	0.138	-0.085	14.993	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	32	TRP	0	-0.098	0.072	16.333	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	33	ASP	0	-0.085	-0.115	17.647	0.040	0.040	0.000	0.000	0.000	0.000
58	A	33	ASP	-1	-0.855	-0.789	20.267	0.297	0.297	0.000	0.000	0.000	0.000
59	A	34	VAL	0	0.169	-0.092	20.576	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	34	VAL	0	-0.101	0.107	21.182	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	35	ALA	0	0.083	-0.104	23.469	0.014	0.014	0.000	0.000	0.000	0.000
62	A	35	ALA	0	-0.055	0.131	26.146	0.001	0.001	0.000	0.000	0.000	0.000
63	A	36	GLN	0	0.084	-0.116	26.702	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	36	GLN	0	-0.113	0.097	29.121	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	37	HIS	0	-0.028	-0.106	29.990	0.005	0.005	0.000	0.000	0.000	0.000
66	A	37	HIS	0	0.038	0.027	33.057	0.005	0.005	0.000	0.000	0.000	0.000
67	A	50	LYS	0	0.143	0.020	32.190	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	50	LYS	1	0.770	1.037	30.223	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	51	ALA	0	0.070	-0.110	27.885	0.005	0.005	0.000	0.000	0.000	0.000
70	A	51	ALA	0	-0.083	0.100	27.082	0.000	0.000	0.000	0.000	0.000	0.000
71	A	52	SER	0	0.004	-0.106	28.278	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	52	SER	0	-0.030	0.085	28.516	0.001	0.001	0.000	0.000	0.000	0.000
73	A	53	VAL	0	0.043	-0.099	24.280	0.021	0.021	0.000	0.000	0.000	0.000
74	A	53	VAL	0	-0.101	0.075	22.678	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	54	SER	0	0.018	-0.050	22.623	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	54	SER	0	-0.053	0.024	21.325	0.007	0.007	0.000	0.000	0.000	0.000
77	A	55	ASP	0	0.124	-0.100	21.470	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	55	ASP	-1	-0.894	-0.788	20.954	0.147	0.147	0.000	0.000	0.000	0.000
79	A	56	PHE	0	0.107	-0.071	17.020	0.043	0.043	0.000	0.000	0.000	0.000
80	A	56	PHE	0	-0.094	0.080	11.730	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	57	CYS	0	0.067	-0.135	16.065	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	57	CYS	0	-0.111	0.117	16.281	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	58	PHE	0	0.065	-0.067	12.117	0.098	0.098	0.000	0.000	0.000	0.000
84	A	58	PHE	0	-0.056	0.063	11.075	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	59	ALA	0	0.174	-0.059	11.535	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	59	ALA	0	-0.092	0.109	11.801	0.018	0.018	0.000	0.000	0.000	0.000
87	A	60	HIS	0	-0.024	-0.081	10.278	0.215	0.215	0.000	0.000	0.000	0.000
88	A	60	HIS	1	0.731	0.917	10.973	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	61	TYR	0	0.152	-0.094	11.332	0.005	0.005	0.000	0.000	0.000	0.000
90	A	61	TYR	0	-0.132	0.064	9.828	0.057	0.057	0.000	0.000	0.000	0.000
91	A	62	ILE	0	0.105	-0.079	13.347	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	62	ILE	0	-0.097	0.113	17.673	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	63	ASP	0	0.047	-0.088	14.980	0.006	0.006	0.000	0.000	0.000	0.000
94	A	63	ASP	-1	-0.868	-0.816	13.174	0.022	0.022	0.000	0.000	0.000	0.000
95	A	64	LYS	0	0.153	-0.069	16.468	0.021	0.021	0.000	0.000	0.000	0.000
96	A	64	LYS	1	0.686	0.991	16.756	0.266	0.266	0.000	0.000	0.000	0.000
97	A	65	ALA	0	0.066	-0.137	16.335	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	65	ALA	0	-0.045	0.114	15.735	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	66	SER	0	-0.028	-0.113	17.638	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	66	SER	0	-0.037	0.067	17.756	0.003	0.003	0.000	0.000	0.000	0.000
101	A	67	PRO	0	0.022	-0.087	19.143	0.010	0.010	0.000	0.000	0.000	0.000
102	A	68	ASN	0	0.080	0.028	21.554	0.008	0.008	0.000	0.000	0.000	0.000
103	A	68	ASN	0	-0.090	0.070	20.714	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	69	LEU	0	0.085	-0.098	19.572	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	69	LEU	0	-0.069	0.098	16.199	0.001	0.001	0.000	0.000	0.000	0.000
106	A	70	LEU	0	0.167	-0.076	20.920	0.007	0.007	0.000	0.000	0.000	0.000
107	A	70	LEU	0	-0.087	0.114	23.167	0.001	0.001	0.000	0.000	0.000	0.000
108	A	71	SER	0	0.018	-0.098	23.738	0.008	0.008	0.000	0.000	0.000	0.000
109	A	71	SER	0	-0.084	0.046	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	72	TYR	0	0.050	-0.075	24.189	0.001	0.001	0.000	0.000	0.000	0.000
111	A	72	TYR	0	-0.088	0.071	23.315	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	73	CYS	0	0.138	-0.076	24.539	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	73	CYS	0	-0.158	0.082	23.659	0.008	0.008	0.000	0.000	0.000	0.000
114	A	74	LEU	0	0.055	-0.111	25.568	0.002	0.002	0.000	0.000	0.000	0.000
115	A	74	LEU	0	-0.106	0.080	27.681	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	75	LEU	0	0.008	-0.118	28.691	0.003	0.003	0.000	0.000	0.000	0.000
117	A	75	LEU	0	-0.111	0.069	29.241	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	76	GLY	0	0.045	-0.064	28.417	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	77	LYS	0	0.091	0.009	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	77	LYS	1	0.757	1.027	26.484	0.058	0.058	0.000	0.000	0.000	0.000
121	A	78	HIS	0	0.114	-0.092	26.061	0.006	0.006	0.000	0.000	0.000	0.000
122	A	78	HIS	0	-0.138	0.055	27.222	0.006	0.006	0.000	0.000	0.000	0.000
123	A	79	ILE	0	0.028	-0.133	22.315	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	79	ILE	0	-0.078	0.110	20.227	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	80	LYS	0	0.047	-0.068	23.440	0.011	0.011	0.000	0.000	0.000	0.000
126	A	80	LYS	1	0.874	1.052	24.020	0.118	0.118	0.000	0.000	0.000	0.000
127	A	81	ASN	0	0.128	-0.063	20.392	0.023	0.023	0.000	0.000	0.000	0.000
128	A	81	ASN	0	-0.155	0.020	19.661	0.001	0.001	0.000	0.000	0.000	0.000
129	A	82	VAL	0	0.138	-0.089	16.681	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	82	VAL	0	-0.080	0.130	15.086	0.006	0.006	0.000	0.000	0.000	0.000
131	A	83	GLN	0	0.084	-0.078	14.046	0.061	0.061	0.000	0.000	0.000	0.000
132	A	83	GLN	0	-0.104	0.079	12.386	0.050	0.050	0.000	0.000	0.000	0.000
133	A	84	PHE	0	0.112	-0.086	10.373	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	84	PHE	0	-0.085	0.096	7.955	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	85	VAL	0	0.054	-0.112	8.279	0.271	0.271	0.000	0.000	0.000	0.000
136	A	85	VAL	0	-0.095	0.100	7.075	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	86	LEU	0	0.105	-0.107	4.635	-0.710	-0.701	-0.002	-0.024	0.017	0.000
138	A	86	LEU	0	-0.079	0.095	5.017	0.254	0.254	0.000	0.000	0.000	0.000
139	A	87	ARG	0	0.119	-0.082	3.069	1.266	1.682	0.008	-0.141	-0.283	0.000
140	A	87	ARG	1	0.672	0.956	3.239	5.244	6.177	0.097	-0.446	-0.585	0.006
141	A	88	LYS	0	0.016	-0.078	2.411	-2.750	-1.642	1.202	-1.107	-1.203	-0.016
142	A	88	LYS	1	0.816	1.021	5.940	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	89	ALA	0	0.167	-0.004	4.309	-0.842	-0.671	-0.001	-0.022	-0.147	0.000
144	A	89	ALA	0	-0.170	0.041	7.499	0.132	0.132	0.000	0.000	0.000	0.000
145	A	90	GLY	0	-0.018	-0.137	6.864	-0.315	-0.315	0.000	0.000	0.000	0.000
146	A	91	GLY	0	-0.022	-0.005	9.850	0.095	0.095	0.000	0.000	0.000	0.000
147	A	92	ASP	0	0.108	-0.010	11.725	0.048	0.048	0.000	0.000	0.000	0.000
148	A	92	ASP	-1	-0.878	-0.796	11.498	-1.055	-1.055	0.000	0.000	0.000	0.000
149	A	93	PRO	0	-0.144	-0.165	6.640	0.018	0.018	0.000	0.000	0.000	0.000
150	A	94	LEU	0	0.191	0.013	8.131	-0.330	-0.330	0.000	0.000	0.000	0.000
151	A	94	LEU	0	-0.105	0.113	9.101	0.058	0.058	0.000	0.000	0.000	0.000
152	A	95	GLU	0	0.172	-0.084	7.038	-0.353	-0.353	0.000	0.000	0.000	0.000
153	A	95	GLU	-1	-0.930	-0.788	7.177	-2.584	-2.584	0.000	0.000	0.000	0.000
154	A	96	TYR	0	0.012	-0.097	7.395	0.270	0.270	0.000	0.000	0.000	0.000
155	A	96	TYR	0	-0.083	0.071	4.923	0.023	0.023	0.000	0.000	0.000	0.000
156	A	97	LEU	0	0.143	-0.093	8.453	0.177	0.177	0.000	0.000	0.000	0.000
157	A	97	LEU	0	-0.098	0.099	8.852	0.056	0.056	0.000	0.000	0.000	0.000
158	A	98	THR	0	-0.095	-0.066	9.215	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	98	THR	0	-0.015	0.060	10.703	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	99	ILE	0	0.128	-0.089	11.821	0.065	0.065	0.000	0.000	0.000	0.000
161	A	99	ILE	0	-0.053	0.113	12.395	0.014	0.014	0.000	0.000	0.000	0.000
162	A	100	LYS	0	0.060	-0.090	14.104	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	100	LYS	1	0.768	1.000	14.957	0.490	0.490	0.000	0.000	0.000	0.000
164	A	101	PHE	0	0.101	-0.101	16.712	0.032	0.032	0.000	0.000	0.000	0.000
165	A	101	PHE	0	-0.061	0.099	14.292	0.002	0.002	0.000	0.000	0.000	0.000
166	A	102	THR	0	0.070	-0.061	19.173	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	102	THR	0	-0.070	0.032	22.435	0.002	0.002	0.000	0.000	0.000	0.000
168	A	103	ASP	0	0.095	-0.046	22.561	0.019	0.019	0.000	0.000	0.000	0.000
169	A	103	ASP	-1	-1.012	-0.851	26.250	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	104	VAL	0	0.116	-0.100	21.266	0.019	0.019	0.000	0.000	0.000	0.000
171	A	104	VAL	0	-0.158	0.081	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	105	ILE	0	0.101	-0.112	22.752	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	105	ILE	0	-0.046	0.127	25.787	0.002	0.002	0.000	0.000	0.000	0.000
174	A	106	ILE	0	0.112	-0.091	21.820	0.018	0.018	0.000	0.000	0.000	0.000
175	A	106	ILE	0	-0.108	0.109	20.170	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	107	THR	0	0.050	-0.100	22.551	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	107	THR	0	-0.064	0.043	23.180	0.004	0.004	0.000	0.000	0.000	0.000
178	A	108	ARG	0	0.055	-0.086	22.384	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	108	ARG	1	0.828	1.056	21.929	-0.229	-0.229	0.000	0.000	0.000	0.000
180	A	109	VAL	0	0.068	-0.093	20.631	0.013	0.013	0.000	0.000	0.000	0.000
181	A	109	VAL	0	-0.084	0.086	20.120	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	110	ASP	0	0.110	-0.078	20.281	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	110	ASP	-1	-0.986	-0.859	20.585	0.256	0.256	0.000	0.000	0.000	0.000
184	A	111	MET	0	0.108	-0.082	19.591	0.044	0.044	0.000	0.000	0.000	0.000
185	A	111	MET	0	-0.102	0.084	20.753	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	112	ALA	0	0.057	-0.144	19.917	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	112	ALA	0	-0.063	0.117	20.378	0.005	0.005	0.000	0.000	0.000	0.000
188	A	113	GLY	0	-0.007	-0.099	19.731	0.029	0.029	0.000	0.000	0.000	0.000
189	A	114	SER	0	-0.043	0.004	21.555	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	114	SER	0	-0.032	0.047	22.448	0.013	0.013	0.000	0.000	0.000	0.000
191	A	115	LEU	0	0.095	-0.079	22.238	0.010	0.010	0.000	0.000	0.000	0.000
192	A	115	LEU	0	-0.079	0.080	25.735	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	116	GLU	0	-0.028	-0.098	21.697	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	116	GLU	-1	-0.951	-0.834	21.507	0.292	0.292	0.000	0.000	0.000	0.000
195	A	117	ASP	0	0.255	-0.080	18.587	0.061	0.061	0.000	0.000	0.000	0.000
196	A	117	ASP	-1	-0.994	-0.834	18.698	0.310	0.310	0.000	0.000	0.000	0.000
197	A	118	GLU	0	0.087	-0.097	13.960	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	118	GLU	-1	-0.949	-0.790	12.574	1.084	1.084	0.000	0.000	0.000	0.000
199	A	119	THR	0	-0.114	-0.131	14.107	0.042	0.042	0.000	0.000	0.000	0.000
200	A	119	THR	0	-0.067	0.022	14.433	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	120	ARG	0	0.178	-0.018	16.108	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	120	ARG	1	0.703	0.967	12.998	-0.157	-0.157	0.000	0.000	0.000	0.000
203	A	121	PRO	0	0.041	-0.063	16.546	0.050	0.050	0.000	0.000	0.000	0.000
204	A	122	ARG	0	0.064	0.018	15.038	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	122	ARG	1	0.769	0.976	12.815	-0.767	-0.767	0.000	0.000	0.000	0.000
206	A	123	GLU	0	0.146	-0.121	15.158	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	123	GLU	-1	-0.886	-0.751	16.383	0.157	0.157	0.000	0.000	0.000	0.000
208	A	124	GLU	0	0.144	-0.096	14.985	0.063	0.063	0.000	0.000	0.000	0.000
209	A	124	GLU	-1	-0.934	-0.784	16.064	0.436	0.436	0.000	0.000	0.000	0.000
210	A	125	ILE	0	0.055	-0.109	15.897	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	125	ILE	0	-0.127	0.089	15.371	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	126	ARG	0	0.063	-0.104	16.554	0.060	0.060	0.000	0.000	0.000	0.000
213	A	126	ARG	1	0.788	0.990	18.927	-0.355	-0.355	0.000	0.000	0.000	0.000
214	A	127	PHE	0	0.016	-0.077	19.234	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	127	PHE	0	-0.123	0.055	15.325	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	128	SER	0	0.181	-0.046	20.686	0.020	0.020	0.000	0.000	0.000	0.000
217	A	128	SER	0	-0.049	0.073	24.753	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	129	PHE	0	-0.003	-0.110	22.079	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	129	PHE	0	-0.063	0.081	20.252	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	130	THR	0	0.024	-0.093	23.447	0.017	0.017	0.000	0.000	0.000	0.000
221	A	130	THR	0	-0.016	0.091	26.509	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	131	LYS	0	0.103	-0.062	24.176	0.012	0.012	0.000	0.000	0.000	0.000
223	A	131	LYS	1	0.853	1.056	24.359	0.072	0.072	0.000	0.000	0.000	0.000
224	A	132	MET	0	0.065	-0.087	20.149	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	132	MET	0	-0.106	0.112	18.276	0.006	0.006	0.000	0.000	0.000	0.000
226	A	133	THR	0	0.014	-0.084	19.090	0.021	0.021	0.000	0.000	0.000	0.000
227	A	133	THR	0	-0.047	0.055	18.733	0.007	0.007	0.000	0.000	0.000	0.000
228	A	134	GLN	0	0.166	-0.069	15.872	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	134	GLN	0	-0.114	0.082	14.583	0.055	0.055	0.000	0.000	0.000	0.000
230	A	135	ASP	0	0.074	-0.107	14.985	0.054	0.054	0.000	0.000	0.000	0.000
231	A	135	ASP	-1	-0.949	-0.824	14.819	-0.304	-0.304	0.000	0.000	0.000	0.000
232	A	136	TYR	0	0.207	-0.057	13.095	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	136	TYR	0	-0.137	0.079	11.800	0.034	0.034	0.000	0.000	0.000	0.000
234	A	137	VAL	0	0.045	-0.126	12.692	0.073	0.073	0.000	0.000	0.000	0.000
235	A	137	VAL	0	-0.097	0.110	12.396	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	138	MET	0	0.093	-0.122	13.119	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	138	MET	0	-0.061	0.106	16.728	0.017	0.017	0.000	0.000	0.000	0.000
238	A	139	GLN	0	-0.002	-0.098	14.962	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	139	GLN	0	0.009	0.134	13.164	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	140	ASN	0	0.014	-0.078	16.097	0.048	0.048	0.000	0.000	0.000	0.000
241	A	140	ASN	0	-0.075	0.043	20.242	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	141	ALA	0	0.187	-0.028	18.531	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	141	ALA	0	-0.079	0.074	18.903	0.009	0.009	0.000	0.000	0.000	0.000
244	A	142	GLU	0	-0.030	-0.133	19.548	0.001	0.001	0.000	0.000	0.000	0.000
245	A	142	GLU	-1	-0.994	-0.851	20.813	-0.191	-0.191	0.000	0.000	0.000	0.000
246	A	143	GLY	0	0.048	-0.098	17.036	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	144	HIS	0	0.079	0.027	16.508	0.018	0.018	0.000	0.000	0.000	0.000
248	A	144	HIS	0	-0.096	0.058	19.208	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	145	LYS	0	0.076	-0.066	15.768	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	145	LYS	1	0.846	1.050	15.838	0.431	0.431	0.000	0.000	0.000	0.000
251	A	146	SER	0	0.042	-0.096	17.326	0.014	0.014	0.000	0.000	0.000	0.000
252	A	146	SER	0	-0.037	0.074	19.420	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	147	GLY	0	-0.061	-0.130	18.394	0.027	0.027	0.000	0.000	0.000	0.000
254	A	148	VAL	0	0.060	-0.004	17.306	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	148	VAL	0	-0.065	0.099	16.328	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	149	ILE	0	0.017	-0.120	17.542	0.010	0.010	0.000	0.000	0.000	0.000
257	A	149	ILE	0	-0.085	0.107	17.423	0.006	0.006	0.000	0.000	0.000	0.000
258	A	150	SER	0	0.053	-0.063	17.817	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	150	SER	0	-0.049	0.038	18.941	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	151	ALA	0	0.103	-0.097	19.656	0.012	0.012	0.000	0.000	0.000	0.000
261	A	151	ALA	0	-0.084	0.112	20.037	0.008	0.008	0.000	0.000	0.000	0.000
262	A	152	ASN	0	0.020	-0.071	20.506	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	152	ASN	0	-0.096	0.058	22.681	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	153	TYR	0	0.095	-0.119	22.800	0.009	0.009	0.000	0.000	0.000	0.000
265	A	153	TYR	0	-0.024	0.110	23.510	0.003	0.003	0.000	0.000	0.000	0.000
266	A	154	ASP	0	0.108	-0.107	24.733	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	154	ASP	-1	-0.963	-0.790	27.728	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	155	VAL	0	-0.165	-0.226	27.441	0.009	0.009	0.000	0.000	0.000	0.000
269	A	155	VAL	0	0.077	0.063	26.776	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)