FMO DATABASE

FMODB ID: 3753L

Calculation Name: 4H6J-A-Xray540

Preferred Name: Aryl hydrocarbon receptor nuclear translocator

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4H6J

Chain ID: A

ChEMBL ID: CHEMBL5618

UniProt ID: P27540

Base Structure: X-ray

Registration Date: 2025-07-10

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-871896.588834
FMO2-HF: Nuclear repulsion	827464.513762
FMO2-HF: Total energy	-44432.075072
FMO2-MP2: Total energy	-44557.450422

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:238:ASP)

Summations of interaction energy for fragment #1(A:238: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.
-12.852	-7.207	0.69	-3.155	-3.181	0.031

Interaction energy analysis for fragmet #1(A:238:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.021

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	239	SER	0	-0.049	0.075	3.725	1.172	1.455	-0.001	-0.116	-0.165	0.000
5	A	240	LYS	0	0.043	-0.106	2.945	-1.320	0.758	0.032	-1.067	-1.043	0.004
6	A	240	LYS	1	0.860	1.062	4.047	-0.152	-0.051	-0.001	-0.019	-0.081	0.000
7	A	241	THR	0	0.102	-0.061	4.130	-1.527	-1.228	0.008	-0.071	-0.236	0.001
8	A	241	THR	0	-0.079	0.053	2.703	-7.697	-5.161	0.613	-1.701	-1.448	0.025
9	A	242	PHE	0	0.048	-0.079	5.107	-0.894	-0.893	-0.002	-0.008	0.008	0.000
10	A	242	PHE	0	-0.054	0.097	8.786	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	243	LEU	0	0.089	-0.118	8.137	0.109	0.109	0.000	0.000	0.000	0.000
12	A	243	LEU	0	-0.065	0.110	8.227	0.013	0.013	0.000	0.000	0.000	0.000
13	A	244	SER	0	0.016	-0.064	10.349	-0.178	-0.178	0.000	0.000	0.000	0.000
14	A	244	SER	0	-0.003	0.068	14.124	0.066	0.066	0.000	0.000	0.000	0.000
15	A	245	GLU	0	0.098	-0.133	14.072	0.092	0.092	0.000	0.000	0.000	0.000
16	A	245	GLU	-1	-0.992	-0.799	16.927	0.569	0.569	0.000	0.000	0.000	0.000
17	A	246	HIS	0	0.043	-0.093	17.321	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	246	HIS	0	-0.077	0.110	17.306	0.109	0.109	0.000	0.000	0.000	0.000
19	A	247	SER	0	0.112	-0.034	20.558	0.003	0.003	0.000	0.000	0.000	0.000
20	A	247	SER	0	-0.062	0.031	25.255	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	248	LEU	0	0.064	-0.115	23.697	0.037	0.037	0.000	0.000	0.000	0.000
22	A	248	LEU	0	-0.080	0.105	24.832	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	249	ASP	0	0.015	-0.125	25.815	0.003	0.003	0.000	0.000	0.000	0.000
24	A	249	ASP	-1	-0.869	-0.783	26.388	0.362	0.362	0.000	0.000	0.000	0.000
25	A	250	MET	0	0.073	-0.109	22.264	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	250	MET	0	-0.110	0.089	18.817	0.003	0.003	0.000	0.000	0.000	0.000
27	A	251	LYS	0	0.101	-0.089	22.101	0.043	0.043	0.000	0.000	0.000	0.000
28	A	251	LYS	1	0.875	1.057	24.913	-0.311	-0.311	0.000	0.000	0.000	0.000
29	A	252	PHE	0	0.025	-0.116	20.029	0.019	0.019	0.000	0.000	0.000	0.000
30	A	252	PHE	0	-0.073	0.113	16.044	0.019	0.019	0.000	0.000	0.000	0.000
31	A	253	SER	0	0.044	-0.090	20.126	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	253	SER	0	-0.061	0.047	20.857	0.008	0.008	0.000	0.000	0.000	0.000
33	A	254	TYR	0	0.064	-0.124	17.415	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	254	TYR	0	-0.065	0.102	12.884	0.040	0.040	0.000	0.000	0.000	0.000
35	A	255	CYS	0	0.103	-0.125	14.501	0.091	0.091	0.000	0.000	0.000	0.000
36	A	255	CYS	0	-0.139	0.121	13.502	0.021	0.021	0.000	0.000	0.000	0.000
37	A	256	ASP	0	0.151	-0.057	10.430	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	256	ASP	-1	-0.904	-0.801	8.245	1.998	1.998	0.000	0.000	0.000	0.000
39	A	257	GLU	0	0.123	-0.125	11.756	0.077	0.077	0.000	0.000	0.000	0.000
40	A	257	GLU	-1	-0.981	-0.822	12.091	0.250	0.250	0.000	0.000	0.000	0.000
41	A	258	ARG	0	0.008	-0.122	7.890	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	258	ARG	1	0.788	1.020	3.219	-4.591	-4.244	0.041	-0.173	-0.216	0.001
43	A	259	ILE	0	0.063	-0.125	9.345	0.032	0.032	0.000	0.000	0.000	0.000
44	A	259	ILE	0	-0.072	0.100	12.277	0.015	0.015	0.000	0.000	0.000	0.000
45	A	260	THR	0	0.001	-0.108	11.795	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	260	THR	0	-0.005	0.089	13.980	0.000	0.000	0.000	0.000	0.000	0.000
47	A	261	GLU	0	0.012	-0.124	11.199	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	261	GLU	-1	-1.020	-0.855	9.335	-0.741	-0.741	0.000	0.000	0.000	0.000
49	A	262	LEU	0	-0.003	-0.123	10.561	-0.200	-0.200	0.000	0.000	0.000	0.000
50	A	262	LEU	0	-0.086	0.103	7.211	0.069	0.069	0.000	0.000	0.000	0.000
51	A	263	MET	0	0.001	-0.150	11.590	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	263	MET	0	-0.076	0.111	12.330	0.001	0.001	0.000	0.000	0.000	0.000
53	A	264	GLY	0	-0.005	-0.112	15.031	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	265	TYR	0	0.048	-0.020	16.855	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	265	TYR	0	-0.113	0.046	17.030	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	266	GLU	0	0.116	-0.078	16.472	0.057	0.057	0.000	0.000	0.000	0.000
57	A	266	GLU	-1	-0.978	-0.829	18.447	0.206	0.206	0.000	0.000	0.000	0.000
58	A	267	PRO	0	0.020	-0.096	15.132	0.013	0.013	0.000	0.000	0.000	0.000
59	A	268	GLU	0	0.088	-0.051	17.775	0.030	0.030	0.000	0.000	0.000	0.000
60	A	268	GLU	-1	-0.988	-0.831	21.110	0.222	0.222	0.000	0.000	0.000	0.000
61	A	269	GLU	0	-0.028	-0.140	20.971	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	269	GLU	-1	-0.916	-0.827	21.074	0.267	0.267	0.000	0.000	0.000	0.000
63	A	270	LEU	0	0.018	-0.124	19.734	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	270	LEU	0	-0.062	0.119	17.108	0.011	0.011	0.000	0.000	0.000	0.000
65	A	271	LEU	0	0.083	-0.129	21.187	0.026	0.026	0.000	0.000	0.000	0.000
66	A	271	LEU	0	-0.098	0.141	20.379	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	272	GLY	0	-0.042	-0.114	22.454	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	273	ARG	0	0.021	-0.054	23.851	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	273	ARG	1	0.896	1.117	23.594	-0.289	-0.289	0.000	0.000	0.000	0.000
70	A	274	SER	0	0.141	-0.036	23.207	0.046	0.046	0.000	0.000	0.000	0.000
71	A	274	SER	0	-0.024	0.062	25.345	0.008	0.008	0.000	0.000	0.000	0.000
72	A	275	ILE	0	0.079	-0.095	20.136	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	275	ILE	0	-0.062	0.124	16.984	0.010	0.010	0.000	0.000	0.000	0.000
74	A	276	TYR	0	0.068	-0.111	21.333	0.021	0.021	0.000	0.000	0.000	0.000
75	A	276	TYR	0	-0.131	0.032	23.770	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	277	GLU	0	0.010	-0.153	23.898	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-1.011	-0.843	24.535	0.307	0.307	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.046	-0.087	20.735	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	278	TYR	0	-0.096	0.082	20.063	0.010	0.010	0.000	0.000	0.000	0.000
80	A	279	TYR	0	0.058	-0.114	20.767	0.019	0.019	0.000	0.000	0.000	0.000
81	A	279	TYR	0	0.001	0.125	18.195	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	280	HIS	0	0.148	-0.043	21.543	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	280	HIS	0	-0.122	0.076	22.021	0.003	0.003	0.000	0.000	0.000	0.000
84	A	281	ALA	0	0.141	-0.080	23.475	0.023	0.023	0.000	0.000	0.000	0.000
85	A	281	ALA	0	-0.095	0.099	28.260	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	282	LEU	0	-0.005	-0.135	26.006	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	282	LEU	0	-0.084	0.086	25.547	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	283	ASP	0	0.020	-0.121	22.321	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	283	ASP	-1	-0.846	-0.790	21.425	0.432	0.432	0.000	0.000	0.000	0.000
90	A	284	SER	0	0.048	-0.090	23.712	0.037	0.037	0.000	0.000	0.000	0.000
91	A	284	SER	0	0.011	0.094	25.599	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	285	ASP	0	0.108	-0.099	25.417	0.023	0.023	0.000	0.000	0.000	0.000
93	A	285	ASP	-1	-1.023	-0.839	28.335	0.255	0.255	0.000	0.000	0.000	0.000
94	A	286	HIS	0	0.052	-0.097	24.695	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	286	HIS	0	-0.088	0.079	20.276	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	287	LEU	0	0.063	-0.122	22.070	0.010	0.010	0.000	0.000	0.000	0.000
97	A	287	LEU	0	-0.072	0.125	19.066	0.012	0.012	0.000	0.000	0.000	0.000
98	A	288	THR	0	0.091	-0.075	22.796	0.030	0.030	0.000	0.000	0.000	0.000
99	A	288	THR	0	-0.055	0.076	26.668	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	289	LYS	0	0.054	-0.121	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	289	LYS	1	0.755	1.052	26.299	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	290	THR	0	0.034	-0.095	22.004	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	290	THR	0	-0.024	0.078	19.975	0.014	0.014	0.000	0.000	0.000	0.000
104	A	291	HIS	0	0.089	-0.094	22.904	0.018	0.018	0.000	0.000	0.000	0.000
105	A	291	HIS	0	-0.026	0.138	19.255	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	292	HIS	0	0.086	-0.073	23.684	0.000	0.000	0.000	0.000	0.000	0.000
107	A	292	HIS	0	-0.115	0.067	28.006	0.000	0.000	0.000	0.000	0.000	0.000
108	A	293	ASP	0	0.092	-0.111	25.755	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	293	ASP	-1	-0.972	-0.841	24.751	0.340	0.340	0.000	0.000	0.000	0.000
110	A	294	MET	0	0.121	-0.117	22.791	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	294	MET	0	-0.085	0.132	20.981	0.036	0.036	0.000	0.000	0.000	0.000
112	A	295	PHE	0	0.009	-0.126	23.507	0.017	0.017	0.000	0.000	0.000	0.000
113	A	295	PHE	0	-0.086	0.107	25.725	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	296	THR	0	0.024	-0.081	26.282	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	296	THR	0	-0.060	0.055	27.963	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	297	LYS	0	-0.025	-0.112	24.229	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	297	LYS	1	0.892	1.071	23.600	-0.381	-0.381	0.000	0.000	0.000	0.000
118	A	298	GLY	0	0.009	-0.079	23.112	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	299	GLN	0	0.143	-0.020	18.946	0.035	0.035	0.000	0.000	0.000	0.000
120	A	299	GLN	0	-0.130	0.089	16.102	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	300	VAL	0	-0.076	-0.139	18.342	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	300	VAL	0	-0.045	0.123	18.932	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	301	THR	0	0.050	-0.099	15.867	0.098	0.098	0.000	0.000	0.000	0.000
124	A	301	THR	0	-0.025	0.088	14.249	0.031	0.031	0.000	0.000	0.000	0.000
125	A	302	THR	0	-0.011	-0.103	16.020	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	302	THR	0	-0.045	0.052	15.997	0.055	0.055	0.000	0.000	0.000	0.000
127	A	303	GLY	0	-0.004	-0.053	16.073	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	304	GLN	0	0.125	0.040	15.618	0.092	0.092	0.000	0.000	0.000	0.000
129	A	304	GLN	0	-0.107	0.067	14.563	0.008	0.008	0.000	0.000	0.000	0.000
130	A	305	TYR	0	0.063	-0.098	16.198	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	305	TYR	0	-0.113	0.064	14.579	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	306	ARG	0	0.137	-0.087	16.577	0.086	0.086	0.000	0.000	0.000	0.000
133	A	306	ARG	1	0.787	1.035	18.577	-0.317	-0.317	0.000	0.000	0.000	0.000
134	A	307	MET	0	0.150	-0.094	17.021	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	307	MET	0	-0.084	0.115	16.060	0.055	0.055	0.000	0.000	0.000	0.000
136	A	308	LEU	0	0.054	-0.138	18.058	0.000	0.000	0.000	0.000	0.000	0.000
137	A	308	LEU	0	-0.126	0.112	21.729	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	309	ALA	0	0.135	-0.081	18.045	0.056	0.056	0.000	0.000	0.000	0.000
139	A	309	ALA	0	-0.073	0.123	17.193	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	310	LYS	0	0.122	-0.083	18.794	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	310	LYS	1	0.802	1.058	20.036	-0.202	-0.202	0.000	0.000	0.000	0.000
142	A	311	ARG	0	-0.039	-0.149	20.223	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	311	ARG	1	0.897	1.071	21.337	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	312	GLY	0	0.004	-0.092	19.984	0.015	0.015	0.000	0.000	0.000	0.000
145	A	313	GLY	0	-0.003	0.010	21.119	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	314	TYR	0	0.071	0.015	19.258	0.021	0.021	0.000	0.000	0.000	0.000
147	A	314	TYR	0	-0.074	0.071	19.356	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	315	VAL	0	0.081	-0.117	14.625	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	315	VAL	0	-0.047	0.143	12.529	0.004	0.004	0.000	0.000	0.000	0.000
150	A	316	TRP	0	0.120	-0.084	14.595	0.027	0.027	0.000	0.000	0.000	0.000
151	A	316	TRP	0	-0.125	0.063	14.226	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	317	VAL	0	0.066	-0.113	11.882	0.078	0.078	0.000	0.000	0.000	0.000
153	A	317	VAL	0	-0.027	0.122	11.372	0.001	0.001	0.000	0.000	0.000	0.000
154	A	318	GLU	0	0.085	-0.104	11.323	-0.255	-0.255	0.000	0.000	0.000	0.000
155	A	318	GLU	-1	-0.946	-0.794	11.361	1.000	1.000	0.000	0.000	0.000	0.000
156	A	319	THR	0	0.008	-0.095	11.044	0.418	0.418	0.000	0.000	0.000	0.000
157	A	319	THR	0	-0.061	0.065	13.142	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	320	GLN	0	0.149	-0.091	12.025	-0.259	-0.259	0.000	0.000	0.000	0.000
159	A	320	GLN	0	-0.105	0.113	11.944	0.027	0.027	0.000	0.000	0.000	0.000
160	A	321	ALA	0	0.091	-0.104	13.573	0.179	0.179	0.000	0.000	0.000	0.000
161	A	321	ALA	0	-0.044	0.113	17.049	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	322	THR	0	-0.013	-0.107	16.356	-0.086	-0.086	0.000	0.000	0.000	0.000
163	A	322	THR	0	-0.023	0.087	15.410	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	323	VAL	0	0.106	-0.097	17.927	0.040	0.040	0.000	0.000	0.000	0.000
165	A	323	VAL	0	-0.062	0.122	21.906	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	324	ILE	0	0.047	-0.124	21.400	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	324	ILE	0	-0.063	0.129	18.448	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	325	TYR	0	0.068	-0.106	22.239	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	325	TYR	0	-0.033	0.112	24.076	0.004	0.004	0.000	0.000	0.000	0.000
170	A	326	ASN	0	0.152	-0.085	25.939	0.005	0.005	0.000	0.000	0.000	0.000
171	A	326	ASN	0	-0.115	0.081	29.259	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	327	THR	0	0.016	-0.043	28.637	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	327	THR	0	-0.038	0.042	27.908	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	328	LYS	0	0.112	-0.035	30.104	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	328	LYS	1	0.821	1.003	31.042	-0.219	-0.219	0.000	0.000	0.000	0.000
176	A	329	ASN	0	0.081	-0.058	33.017	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	329	ASN	0	-0.036	0.099	32.359	0.013	0.013	0.000	0.000	0.000	0.000
178	A	330	SER	0	-0.013	-0.049	30.155	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	330	SER	0	-0.007	0.033	30.848	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	331	GLN	0	0.043	-0.113	30.433	0.009	0.009	0.000	0.000	0.000	0.000
181	A	331	GLN	0	-0.086	0.091	31.448	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	332	PRO	0	0.003	-0.098	26.209	0.007	0.007	0.000	0.000	0.000	0.000
183	A	333	GLN	0	0.104	0.007	25.606	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	333	GLN	0	-0.127	0.076	24.862	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	334	CYS	0	0.000	-0.119	22.343	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	334	CYS	0	-0.090	0.091	20.963	0.003	0.003	0.000	0.000	0.000	0.000
187	A	335	ILE	0	0.064	-0.126	20.096	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	335	ILE	0	-0.042	0.132	18.261	0.001	0.001	0.000	0.000	0.000	0.000
189	A	336	VAL	0	0.129	-0.074	16.170	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	336	VAL	0	-0.078	0.103	14.091	0.001	0.001	0.000	0.000	0.000	0.000
191	A	337	CYS	0	0.045	-0.139	13.904	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	337	CYS	0	-0.115	0.098	13.802	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	338	VAL	0	0.112	-0.091	9.610	0.036	0.036	0.000	0.000	0.000	0.000
194	A	338	VAL	0	-0.074	0.117	7.742	0.099	0.099	0.000	0.000	0.000	0.000
195	A	339	ASN	0	0.073	-0.091	9.468	-0.139	-0.139	0.000	0.000	0.000	0.000
196	A	339	ASN	0	-0.058	0.104	10.211	-0.284	-0.284	0.000	0.000	0.000	0.000
197	A	340	TYR	0	0.101	-0.076	6.947	0.869	0.869	0.000	0.000	0.000	0.000
198	A	340	TYR	0	-0.130	0.054	6.088	0.123	0.123	0.000	0.000	0.000	0.000
199	A	341	VAL	0	0.107	-0.124	7.470	-0.603	-0.603	0.000	0.000	0.000	0.000
200	A	341	VAL	0	-0.106	0.130	7.444	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	342	VAL	0	-0.023	-0.164	8.060	0.096	0.096	0.000	0.000	0.000	0.000
202	A	342	VAL	0	-0.020	0.157	9.684	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	343	SER	0	-0.123	-0.160	10.557	-0.269	-0.269	0.000	0.000	0.000	0.000
204	A	343	SER	0	0.047	0.048	13.850	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:238:ASP)