FMO DATABASE

FMODB ID: G8N61

Calculation Name: 4B6H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4B6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NPI6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1177948.089441
FMO2-HF: Nuclear repulsion	1124757.038374
FMO2-HF: Total energy	-53191.051067
FMO2-MP2: Total energy	-53344.262221

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:0:LEU)

Summations of interaction energy for fragment #1(A:0:LEU)

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.
-1.959	-0.259	2.627	-1.284	-3.047	0.004

Interaction energy analysis for fragmet #1(A:0:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.178 / q_NPA : 0.027

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	1	MET	0	-0.057	0.119	4.575	-0.408	-0.118	-0.001	-0.112	-0.177	0.000
5	A	2	GLU	0	0.102	-0.084	2.739	-3.140	-1.380	0.116	-0.892	-0.985	0.003
6	A	2	GLU	-1	-0.869	-0.758	2.551	0.556	1.300	0.231	-0.357	-0.619	0.000
7	A	3	ALA	0	0.087	-0.095	2.820	0.775	-0.288	0.278	1.452	-0.667	-0.002
8	A	3	ALA	0	-0.084	0.092	2.494	0.470	0.203	1.999	-1.302	-0.431	0.003
9	A	4	LEU	0	0.070	-0.109	3.927	0.080	0.261	0.005	-0.064	-0.123	0.000
10	A	4	LEU	0	-0.067	0.102	4.592	-0.104	-0.049	-0.001	-0.009	-0.045	0.000
11	A	5	SER	0	0.071	-0.035	6.049	0.048	0.048	0.000	0.000	0.000	0.000
12	A	5	SER	0	-0.073	0.049	7.133	0.013	0.013	0.000	0.000	0.000	0.000
13	A	6	ARG	0	0.125	-0.095	7.273	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	6	ARG	1	0.745	0.975	4.870	-0.764	-0.764	0.000	0.000	0.000	0.000
15	A	7	ALA	0	0.143	-0.049	7.898	0.029	0.029	0.000	0.000	0.000	0.000
16	A	7	ALA	0	-0.109	0.090	8.101	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	8	GLY	0	-0.024	-0.119	9.664	0.007	0.007	0.000	0.000	0.000	0.000
18	A	9	GLN	0	0.130	0.028	11.681	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	9	GLN	0	-0.074	0.110	12.435	0.042	0.042	0.000	0.000	0.000	0.000
20	A	10	GLU	0	0.048	-0.131	12.754	0.020	0.020	0.000	0.000	0.000	0.000
21	A	10	GLU	-1	-1.004	-0.850	11.363	0.020	0.020	0.000	0.000	0.000	0.000
22	A	11	MET	0	0.060	-0.123	13.983	0.010	0.010	0.000	0.000	0.000	0.000
23	A	11	MET	0	-0.120	0.077	11.968	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	12	SER	0	0.017	-0.104	15.695	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	12	SER	0	-0.042	0.070	15.635	0.004	0.004	0.000	0.000	0.000	0.000
26	A	13	LEU	0	0.119	-0.054	17.461	0.002	0.002	0.000	0.000	0.000	0.000
27	A	13	LEU	0	-0.121	0.082	18.283	0.003	0.003	0.000	0.000	0.000	0.000
28	A	14	ALA	0	0.087	-0.095	18.819	0.009	0.009	0.000	0.000	0.000	0.000
29	A	14	ALA	0	-0.078	0.094	19.229	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	15	ALA	0	0.077	-0.108	19.989	0.002	0.002	0.000	0.000	0.000	0.000
31	A	15	ALA	0	-0.086	0.096	20.428	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	16	LEU	0	0.071	-0.105	21.655	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	16	LEU	0	-0.090	0.096	21.580	0.003	0.003	0.000	0.000	0.000	0.000
34	A	17	LYS	0	0.117	-0.066	23.289	0.004	0.004	0.000	0.000	0.000	0.000
35	A	17	LYS	1	0.721	1.000	22.832	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	18	GLN	0	0.045	-0.091	24.763	0.004	0.004	0.000	0.000	0.000	0.000
37	A	18	GLN	0	-0.109	0.070	24.723	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	19	HIS	0	0.070	-0.100	26.628	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	19	HIS	0	-0.088	0.085	27.264	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	20	ASP	0	0.035	-0.139	27.936	0.001	0.001	0.000	0.000	0.000	0.000
41	A	20	ASP	-1	-0.842	-0.774	28.614	0.016	0.016	0.000	0.000	0.000	0.000
42	A	21	PRO	0	0.028	-0.075	28.129	0.004	0.004	0.000	0.000	0.000	0.000
43	A	22	TYR	0	0.086	0.015	29.388	0.000	0.000	0.000	0.000	0.000	0.000
44	A	22	TYR	0	-0.113	0.096	31.605	0.000	0.000	0.000	0.000	0.000	0.000
45	A	23	ILE	0	0.137	-0.081	26.371	0.007	0.007	0.000	0.000	0.000	0.000
46	A	23	ILE	0	-0.120	0.120	24.390	0.001	0.001	0.000	0.000	0.000	0.000
47	A	24	THR	0	0.016	-0.089	25.552	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	24	THR	0	-0.017	0.078	26.081	0.004	0.004	0.000	0.000	0.000	0.000
49	A	25	SER	0	-0.008	-0.085	21.810	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	25	SER	0	-0.039	0.077	21.712	0.006	0.006	0.000	0.000	0.000	0.000
51	A	26	ILE	0	0.123	-0.086	19.447	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	26	ILE	0	-0.088	0.110	17.786	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	27	ALA	0	0.000	-0.143	19.993	0.015	0.015	0.000	0.000	0.000	0.000
54	A	27	ALA	0	-0.076	0.100	23.409	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	28	ASP	0	0.101	-0.116	19.019	0.016	0.016	0.000	0.000	0.000	0.000
56	A	28	ASP	-1	-0.859	-0.763	19.049	0.212	0.212	0.000	0.000	0.000	0.000
57	A	29	LEU	0	0.021	-0.077	17.521	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	29	LEU	0	-0.093	0.071	14.249	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	30	THR	0	-0.029	-0.128	17.755	0.037	0.037	0.000	0.000	0.000	0.000
60	A	30	THR	0	0.019	0.084	19.462	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	31	GLY	0	-0.034	-0.078	15.965	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	32	GLN	0	0.141	0.022	16.773	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	32	GLN	0	-0.151	0.049	19.022	0.021	0.021	0.000	0.000	0.000	0.000
64	A	33	VAL	0	0.036	-0.123	19.762	0.018	0.018	0.000	0.000	0.000	0.000
65	A	33	VAL	0	-0.062	0.115	21.702	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	34	ALA	0	0.103	-0.101	23.221	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	34	ALA	0	-0.068	0.102	25.861	0.000	0.000	0.000	0.000	0.000	0.000
68	A	35	LEU	0	0.107	-0.094	26.423	0.009	0.009	0.000	0.000	0.000	0.000
69	A	35	LEU	0	-0.110	0.111	28.745	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	36	TYR	0	0.043	-0.119	29.621	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	36	TYR	0	-0.100	0.091	29.576	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	37	THR	0	0.109	-0.066	33.170	0.004	0.004	0.000	0.000	0.000	0.000
73	A	37	THR	0	0.012	0.106	35.126	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	38	PHE	0	0.048	-0.099	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	38	PHE	0	-0.089	0.095	39.121	0.000	0.000	0.000	0.000	0.000	0.000
76	A	39	CYS	0	0.145	-0.106	39.650	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	39	CYS	0	-0.165	0.116	42.055	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	40	PRO	0	0.024	-0.091	42.831	0.000	0.000	0.000	0.000	0.000	0.000
79	A	41	LYS	0	0.124	0.054	45.897	0.000	0.000	0.000	0.000	0.000	0.000
80	A	41	LYS	1	0.844	1.037	47.883	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	42	ALA	0	0.093	-0.103	46.276	0.000	0.000	0.000	0.000	0.000	0.000
82	A	42	ALA	0	-0.096	0.079	45.311	0.000	0.000	0.000	0.000	0.000	0.000
83	A	43	ASN	0	0.013	-0.066	45.541	0.000	0.000	0.000	0.000	0.000	0.000
84	A	43	ASN	0	-0.115	0.051	46.784	0.000	0.000	0.000	0.000	0.000	0.000
85	A	44	GLN	0	0.067	-0.097	42.377	0.002	0.002	0.000	0.000	0.000	0.000
86	A	44	GLN	0	-0.076	0.074	41.468	0.000	0.000	0.000	0.000	0.000	0.000
87	A	45	TRP	0	0.129	-0.093	37.738	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	45	TRP	0	-0.113	0.103	35.968	0.001	0.001	0.000	0.000	0.000	0.000
89	A	46	GLU	0	0.094	-0.125	37.593	0.000	0.000	0.000	0.000	0.000	0.000
90	A	46	GLU	-1	-1.021	-0.837	37.891	0.017	0.017	0.000	0.000	0.000	0.000
91	A	47	LYS	0	0.096	-0.076	33.567	0.003	0.003	0.000	0.000	0.000	0.000
92	A	47	LYS	1	0.795	1.018	32.553	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	48	THR	0	-0.010	-0.096	32.250	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	48	THR	0	-0.017	0.077	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	49	ASP	0	0.004	-0.108	30.542	0.004	0.004	0.000	0.000	0.000	0.000
96	A	49	ASP	-1	-0.870	-0.815	30.709	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	50	ILE	0	0.105	-0.077	27.512	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	50	ILE	0	-0.106	0.091	26.877	0.001	0.001	0.000	0.000	0.000	0.000
99	A	51	GLU	0	0.131	-0.146	24.883	0.010	0.010	0.000	0.000	0.000	0.000
100	A	51	GLU	-1	-0.953	-0.789	23.118	0.044	0.044	0.000	0.000	0.000	0.000
101	A	52	GLY	0	-0.073	-0.122	20.738	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	53	THR	0	0.068	0.032	18.501	0.021	0.021	0.000	0.000	0.000	0.000
103	A	53	THR	0	-0.056	0.065	17.023	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	54	LEU	0	0.079	-0.080	19.678	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	54	LEU	0	-0.066	0.116	21.944	0.000	0.000	0.000	0.000	0.000	0.000
106	A	55	PHE	0	0.068	-0.102	20.238	0.026	0.026	0.000	0.000	0.000	0.000
107	A	55	PHE	0	-0.095	0.084	16.777	0.000	0.000	0.000	0.000	0.000	0.000
108	A	56	VAL	0	0.161	-0.089	21.438	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	56	VAL	0	-0.076	0.125	23.372	0.000	0.000	0.000	0.000	0.000	0.000
110	A	57	TYR	0	0.032	-0.089	22.611	0.015	0.015	0.000	0.000	0.000	0.000
111	A	57	TYR	0	-0.070	0.093	23.321	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	58	ARG	0	0.157	-0.068	24.524	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	58	ARG	1	0.813	1.028	22.010	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	59	ARG	0	0.050	-0.126	27.055	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	59	ARG	1	0.725	0.994	29.084	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	60	SER	0	0.008	-0.101	29.831	0.005	0.005	0.000	0.000	0.000	0.000
117	A	60	SER	0	-0.066	0.054	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	61	ALA	0	0.103	-0.130	31.903	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	61	ALA	0	-0.038	0.097	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	62	SER	0	-0.044	-0.077	34.199	0.002	0.002	0.000	0.000	0.000	0.000
121	A	62	SER	0	-0.070	0.068	37.611	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	63	PRO	0	-0.063	-0.112	34.121	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	64	TYR	0	0.072	-0.005	32.456	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	64	TYR	0	-0.059	0.113	32.208	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	65	HIS	0	0.055	-0.097	29.254	0.003	0.003	0.000	0.000	0.000	0.000
126	A	65	HIS	0	-0.020	0.131	28.505	0.003	0.003	0.000	0.000	0.000	0.000
127	A	66	GLY	0	0.066	-0.085	28.247	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	67	PHE	0	0.056	0.001	26.072	0.007	0.007	0.000	0.000	0.000	0.000
129	A	67	PHE	0	-0.091	0.097	25.888	0.002	0.002	0.000	0.000	0.000	0.000
130	A	68	THR	0	0.082	-0.080	25.061	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	68	THR	0	-0.097	0.045	23.571	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	69	ILE	0	0.059	-0.104	23.722	0.011	0.011	0.000	0.000	0.000	0.000
133	A	69	ILE	0	-0.043	0.112	23.499	0.000	0.000	0.000	0.000	0.000	0.000
134	A	70	VAL	0	0.130	-0.088	21.620	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	70	VAL	0	-0.156	0.070	20.650	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	71	ASN	0	0.196	-0.073	21.786	0.010	0.010	0.000	0.000	0.000	0.000
137	A	71	ASN	0	-0.151	0.086	25.189	0.001	0.001	0.000	0.000	0.000	0.000
138	A	72	ARG	0	0.014	-0.124	20.948	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	72	ARG	1	0.816	1.051	17.679	0.005	0.005	0.000	0.000	0.000	0.000
140	A	73	LEU	0	0.017	-0.099	21.722	0.006	0.006	0.000	0.000	0.000	0.000
141	A	73	LEU	0	-0.109	0.054	21.261	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	74	ASN	0	0.047	-0.029	23.933	0.001	0.001	0.000	0.000	0.000	0.000
143	A	74	ASN	0	-0.124	0.007	27.884	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	75	MET	0	0.219	-0.073	25.126	0.003	0.003	0.000	0.000	0.000	0.000
145	A	75	MET	0	-0.117	0.072	26.535	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	76	HIS	0	0.050	-0.099	26.698	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	76	HIS	0	-0.097	0.108	29.965	0.000	0.000	0.000	0.000	0.000	0.000
148	A	77	ASN	0	0.151	-0.036	26.913	0.004	0.004	0.000	0.000	0.000	0.000
149	A	77	ASN	0	-0.084	0.067	24.567	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	78	LEU	0	0.198	-0.106	27.240	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	78	LEU	0	-0.096	0.122	27.937	0.001	0.001	0.000	0.000	0.000	0.000
152	A	79	VAL	0	0.036	-0.097	27.850	0.004	0.004	0.000	0.000	0.000	0.000
153	A	79	VAL	0	-0.103	0.090	28.192	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	80	GLU	0	0.107	-0.122	29.983	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	80	GLU	-1	-0.869	-0.719	30.676	0.035	0.035	0.000	0.000	0.000	0.000
156	A	81	PRO	0	-0.065	-0.115	30.702	0.004	0.004	0.000	0.000	0.000	0.000
157	A	82	VAL	0	0.123	-0.003	32.013	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	82	VAL	0	-0.127	0.120	30.004	0.001	0.001	0.000	0.000	0.000	0.000
159	A	83	ASN	0	0.143	-0.039	33.157	0.001	0.001	0.000	0.000	0.000	0.000
160	A	83	ASN	0	-0.124	0.019	37.427	0.001	0.001	0.000	0.000	0.000	0.000
161	A	84	LYS	0	0.159	-0.086	36.884	0.003	0.003	0.000	0.000	0.000	0.000
162	A	84	LYS	1	0.784	1.021	39.565	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	85	ASP	0	0.028	-0.074	39.391	0.001	0.001	0.000	0.000	0.000	0.000
164	A	85	ASP	-1	-1.005	-0.896	40.152	0.030	0.030	0.000	0.000	0.000	0.000
165	A	86	LEU	0	0.106	-0.100	35.932	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	86	LEU	0	-0.133	0.102	32.577	0.001	0.001	0.000	0.000	0.000	0.000
167	A	87	GLU	0	0.008	-0.112	37.271	0.003	0.003	0.000	0.000	0.000	0.000
168	A	87	GLU	-1	-0.902	-0.775	39.165	0.042	0.042	0.000	0.000	0.000	0.000
169	A	88	PHE	0	0.099	-0.121	34.150	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	88	PHE	0	-0.074	0.111	30.861	0.002	0.002	0.000	0.000	0.000	0.000
171	A	89	GLN	0	0.089	-0.098	34.875	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	89	GLN	0	-0.097	0.094	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	90	LEU	0	0.128	-0.117	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	90	LEU	0	-0.095	0.120	29.433	0.000	0.000	0.000	0.000	0.000	0.000
175	A	91	HIS	0	0.023	-0.107	32.489	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	91	HIS	0	-0.130	0.087	34.471	0.002	0.002	0.000	0.000	0.000	0.000
177	A	92	GLU	0	0.198	-0.057	29.559	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	92	GLU	-1	-0.911	-0.790	28.508	0.138	0.138	0.000	0.000	0.000	0.000
179	A	93	PRO	0	-0.078	-0.145	26.589	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	94	PHE	0	0.105	-0.002	27.586	0.006	0.006	0.000	0.000	0.000	0.000
181	A	94	PHE	0	-0.079	0.083	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	95	LEU	0	0.144	-0.093	29.647	0.002	0.002	0.000	0.000	0.000	0.000
183	A	95	LEU	0	-0.125	0.102	28.371	0.002	0.002	0.000	0.000	0.000	0.000
184	A	96	LEU	0	0.057	-0.099	30.768	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	96	LEU	0	-0.096	0.085	33.612	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	97	TYR	0	0.053	-0.090	34.040	0.004	0.004	0.000	0.000	0.000	0.000
187	A	97	TYR	0	-0.094	0.047	31.344	0.001	0.001	0.000	0.000	0.000	0.000
188	A	98	ARG	0	0.150	-0.060	35.229	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	98	ARG	1	0.714	0.984	39.455	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	99	ASN	0	0.123	-0.037	37.497	0.003	0.003	0.000	0.000	0.000	0.000
191	A	99	ASN	0	-0.109	0.017	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	100	ALA	0	0.221	-0.074	38.577	0.000	0.000	0.000	0.000	0.000	0.000
193	A	100	ALA	0	-0.088	0.108	40.809	0.000	0.000	0.000	0.000	0.000	0.000
194	A	101	SER	0	-0.014	-0.095	40.746	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	101	SER	0	-0.040	0.064	40.505	0.001	0.001	0.000	0.000	0.000	0.000
196	A	102	LEU	0	-0.036	-0.109	41.778	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	102	LEU	0	-0.072	0.096	43.587	0.000	0.000	0.000	0.000	0.000	0.000
198	A	103	SER	0	0.075	-0.100	39.900	0.001	0.001	0.000	0.000	0.000	0.000
199	A	103	SER	0	-0.031	0.076	39.187	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	104	ILE	0	0.084	-0.062	38.475	0.002	0.002	0.000	0.000	0.000	0.000
201	A	104	ILE	0	-0.136	0.087	38.423	0.000	0.000	0.000	0.000	0.000	0.000
202	A	105	TYR	0	0.082	-0.141	34.276	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	105	TYR	0	-0.048	0.116	33.277	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	106	SER	0	0.098	-0.054	32.697	0.002	0.002	0.000	0.000	0.000	0.000
205	A	106	SER	0	-0.072	0.052	32.603	0.002	0.002	0.000	0.000	0.000	0.000
206	A	107	ILE	0	0.072	-0.096	28.199	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	107	ILE	0	-0.082	0.111	26.207	0.000	0.000	0.000	0.000	0.000	0.000
208	A	108	TRP	0	0.166	-0.088	27.625	0.007	0.007	0.000	0.000	0.000	0.000
209	A	108	TRP	0	-0.134	0.086	23.743	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	109	PHE	0	0.078	-0.086	23.655	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	109	PHE	0	-0.083	0.105	22.415	0.002	0.002	0.000	0.000	0.000	0.000
212	A	110	TYR	0	0.119	-0.049	21.090	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	110	TYR	0	-0.144	0.065	18.384	0.014	0.014	0.000	0.000	0.000	0.000
214	A	111	ASP	0	0.094	-0.117	19.310	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	111	ASP	-1	-0.920	-0.786	17.869	0.322	0.322	0.000	0.000	0.000	0.000
216	A	112	LYS	0	0.112	-0.101	20.721	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	112	LYS	1	0.793	1.036	24.391	-0.152	-0.152	0.000	0.000	0.000	0.000
218	A	113	ASN	0	0.069	-0.124	20.956	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	113	ASN	0	-0.136	0.046	20.007	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	114	ASP	0	0.062	-0.090	20.549	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	114	ASP	-1	-0.856	-0.798	18.469	0.270	0.270	0.000	0.000	0.000	0.000
222	A	115	CYS	0	0.131	-0.093	21.270	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	115	CYS	0	-0.168	0.095	25.121	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	116	HIS	0	0.107	-0.070	24.916	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	116	HIS	0	-0.144	0.047	25.371	0.001	0.001	0.000	0.000	0.000	0.000
226	A	117	ARG	0	0.082	-0.105	22.638	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	117	ARG	1	0.670	0.939	18.311	-0.242	-0.242	0.000	0.000	0.000	0.000
228	A	118	ILE	0	0.086	-0.091	24.042	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	118	ILE	0	-0.085	0.101	21.284	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	119	ALA	0	0.136	-0.096	24.858	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	119	ALA	0	-0.067	0.110	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	120	LYS	0	0.028	-0.110	27.497	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	120	LYS	1	0.730	0.991	27.192	-0.112	-0.112	0.000	0.000	0.000	0.000
234	A	121	LEU	0	0.108	-0.070	25.937	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	121	LEU	0	-0.105	0.084	23.648	0.001	0.001	0.000	0.000	0.000	0.000
236	A	122	MET	0	0.046	-0.104	27.365	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	122	MET	0	-0.106	0.060	26.692	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	123	ALA	0	0.160	-0.074	29.730	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	123	ALA	0	-0.101	0.097	32.031	0.000	0.000	0.000	0.000	0.000	0.000
240	A	124	ASP	0	0.123	-0.065	30.793	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	124	ASP	-1	-0.984	-0.840	29.647	0.108	0.108	0.000	0.000	0.000	0.000
242	A	125	VAL	0	0.022	-0.081	30.633	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	125	VAL	0	-0.131	0.043	28.832	0.000	0.000	0.000	0.000	0.000	0.000
244	A	126	VAL	0	0.099	-0.100	31.892	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	126	VAL	0	-0.093	0.074	33.133	0.000	0.000	0.000	0.000	0.000	0.000
246	A	127	GLU	0	0.019	-0.141	34.898	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	127	GLU	-1	-1.007	-0.851	35.736	0.066	0.066	0.000	0.000	0.000	0.000
248	A	128	GLU	0	0.046	-0.080	34.812	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	128	GLU	-1	-1.063	-0.885	33.554	0.063	0.063	0.000	0.000	0.000	0.000
250	A	129	GLU	0	-0.114	-0.172	36.142	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	129	GLU	-1	-0.725	-0.856	35.509	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:LEU)