FMO DATABASE

FMODB ID: N2MVQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-872511.141372
FMO2-HF: Nuclear repulsion	828077.680669
FMO2-HF: Total energy	-44433.460703
FMO2-MP2: Total energy	-44558.869009

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.
-16.398	-10.775	2.047	-3.883	-3.787	0.042

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 : 0.054 / 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	239	SER	0	-0.050	0.064	3.793	0.972	1.317	-0.001	-0.169	-0.174	0.000
5	A	240	LYS	0	0.049	-0.094	3.010	-1.886	0.320	0.031	-1.154	-1.083	0.005
6	A	240	LYS	1	0.862	1.067	4.104	-0.313	-0.213	-0.001	-0.019	-0.080	0.000
7	A	241	THR	0	0.086	-0.066	4.127	-1.911	-1.554	0.012	-0.107	-0.262	0.001
8	A	241	THR	0	-0.100	0.038	2.408	-10.308	-8.077	1.963	-2.235	-1.960	0.035
9	A	242	PHE	0	0.067	-0.068	5.107	-0.903	-0.899	-0.002	-0.009	0.007	0.000
10	A	242	PHE	0	-0.062	0.095	8.725	-0.184	-0.184	0.000	0.000	0.000	0.000
11	A	243	LEU	0	0.099	-0.105	8.100	0.090	0.090	0.000	0.000	0.000	0.000
12	A	243	LEU	0	-0.070	0.100	8.163	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	244	SER	0	0.015	-0.061	10.310	-0.170	-0.170	0.000	0.000	0.000	0.000
14	A	244	SER	0	-0.014	0.060	14.052	0.065	0.065	0.000	0.000	0.000	0.000
15	A	245	GLU	0	0.070	-0.133	14.034	0.086	0.086	0.000	0.000	0.000	0.000
16	A	245	GLU	-1	-0.924	-0.761	16.893	0.553	0.553	0.000	0.000	0.000	0.000
17	A	246	HIS	0	0.064	-0.084	17.283	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	246	HIS	0	-0.093	0.106	17.271	0.117	0.117	0.000	0.000	0.000	0.000
19	A	247	SER	0	0.132	-0.027	20.517	0.000	0.000	0.000	0.000	0.000	0.000
20	A	247	SER	0	-0.057	0.035	25.251	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	248	LEU	0	0.053	-0.111	23.697	0.038	0.038	0.000	0.000	0.000	0.000
22	A	248	LEU	0	-0.066	0.100	24.948	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	249	ASP	0	0.019	-0.098	25.815	0.003	0.003	0.000	0.000	0.000	0.000
24	A	249	ASP	-1	-0.841	-0.782	26.547	0.363	0.363	0.000	0.000	0.000	0.000
25	A	250	MET	0	0.064	-0.095	22.297	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	250	MET	0	-0.113	0.090	18.848	0.002	0.002	0.000	0.000	0.000	0.000
27	A	251	LYS	0	0.109	-0.111	22.101	0.045	0.045	0.000	0.000	0.000	0.000
28	A	251	LYS	1	0.836	1.025	24.815	-0.328	-0.328	0.000	0.000	0.000	0.000
29	A	252	PHE	0	-0.006	-0.110	20.008	0.016	0.016	0.000	0.000	0.000	0.000
30	A	252	PHE	0	-0.061	0.113	16.093	0.022	0.022	0.000	0.000	0.000	0.000
31	A	253	SER	0	0.053	-0.088	20.104	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	253	SER	0	-0.057	0.039	20.862	0.005	0.005	0.000	0.000	0.000	0.000
33	A	254	TYR	0	0.058	-0.120	17.394	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	254	TYR	0	-0.061	0.098	12.859	0.036	0.036	0.000	0.000	0.000	0.000
35	A	255	CYS	0	0.101	-0.119	14.466	0.089	0.089	0.000	0.000	0.000	0.000
36	A	255	CYS	0	-0.142	0.122	13.480	0.025	0.025	0.000	0.000	0.000	0.000
37	A	256	ASP	0	0.181	-0.048	10.418	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	256	ASP	-1	-0.925	-0.792	8.148	2.162	2.162	0.000	0.000	0.000	0.000
39	A	257	GLU	0	0.128	-0.137	11.736	0.089	0.089	0.000	0.000	0.000	0.000
40	A	257	GLU	-1	-0.982	-0.828	12.019	0.306	0.306	0.000	0.000	0.000	0.000
41	A	258	ARG	0	0.016	-0.119	7.861	-0.294	-0.294	0.000	0.000	0.000	0.000
42	A	258	ARG	1	0.783	1.013	3.243	-4.567	-4.187	0.045	-0.190	-0.235	0.001
43	A	259	ILE	0	0.045	-0.112	9.333	0.061	0.061	0.000	0.000	0.000	0.000
44	A	259	ILE	0	-0.077	0.090	12.173	0.011	0.011	0.000	0.000	0.000	0.000
45	A	260	THR	0	0.028	-0.111	11.774	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	260	THR	0	-0.022	0.096	14.049	0.006	0.006	0.000	0.000	0.000	0.000
47	A	261	GLU	0	0.012	-0.126	11.181	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	261	GLU	-1	-1.020	-0.858	9.443	-0.511	-0.511	0.000	0.000	0.000	0.000
49	A	262	LEU	0	0.011	-0.116	10.525	-0.205	-0.205	0.000	0.000	0.000	0.000
50	A	262	LEU	0	-0.103	0.096	7.103	0.084	0.084	0.000	0.000	0.000	0.000
51	A	263	MET	0	0.002	-0.149	11.590	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	263	MET	0	-0.067	0.104	12.269	0.004	0.004	0.000	0.000	0.000	0.000
53	A	264	GLY	0	0.000	-0.104	15.031	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	265	TYR	0	0.055	-0.024	16.841	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	265	TYR	0	-0.100	0.059	17.014	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	266	GLU	0	0.116	-0.079	16.455	0.062	0.062	0.000	0.000	0.000	0.000
57	A	266	GLU	-1	-0.974	-0.838	18.396	0.247	0.247	0.000	0.000	0.000	0.000
58	A	267	PRO	0	0.010	-0.090	15.068	0.004	0.004	0.000	0.000	0.000	0.000
59	A	268	GLU	0	0.098	-0.040	17.754	0.028	0.028	0.000	0.000	0.000	0.000
60	A	268	GLU	-1	-0.995	-0.834	20.888	0.241	0.241	0.000	0.000	0.000	0.000
61	A	269	GLU	0	-0.011	-0.124	20.952	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	269	GLU	-1	-0.855	-0.788	21.112	0.299	0.299	0.000	0.000	0.000	0.000
63	A	270	LEU	0	0.013	-0.120	19.684	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	270	LEU	0	-0.066	0.112	17.054	0.013	0.013	0.000	0.000	0.000	0.000
65	A	271	LEU	0	0.067	-0.121	21.157	0.025	0.025	0.000	0.000	0.000	0.000
66	A	271	LEU	0	-0.090	0.128	19.983	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	272	GLY	0	-0.041	-0.116	22.424	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	273	ARG	0	0.043	-0.059	23.815	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	273	ARG	1	0.850	1.086	23.488	-0.315	-0.315	0.000	0.000	0.000	0.000
70	A	274	SER	0	0.116	-0.034	23.207	0.048	0.048	0.000	0.000	0.000	0.000
71	A	274	SER	0	-0.040	0.056	25.288	0.008	0.008	0.000	0.000	0.000	0.000
72	A	275	ILE	0	0.069	-0.086	20.106	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	275	ILE	0	-0.081	0.117	16.849	0.009	0.009	0.000	0.000	0.000	0.000
74	A	276	TYR	0	0.083	-0.112	21.333	0.024	0.024	0.000	0.000	0.000	0.000
75	A	276	TYR	0	-0.123	0.045	23.455	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	277	GLU	0	-0.013	-0.148	23.898	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-0.902	-0.819	24.417	0.340	0.340	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.032	-0.076	20.740	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	278	TYR	0	-0.091	0.082	20.034	0.012	0.012	0.000	0.000	0.000	0.000
80	A	279	TYR	0	0.052	-0.094	20.768	0.022	0.022	0.000	0.000	0.000	0.000
81	A	279	TYR	0	-0.009	0.111	18.013	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	280	HIS	0	0.163	-0.053	21.568	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	280	HIS	0	-0.117	0.076	22.131	0.002	0.002	0.000	0.000	0.000	0.000
84	A	281	ALA	0	0.127	-0.076	23.537	0.022	0.022	0.000	0.000	0.000	0.000
85	A	281	ALA	0	-0.096	0.093	28.309	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	282	LEU	0	0.011	-0.113	26.102	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	282	LEU	0	-0.094	0.070	25.663	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	283	ASP	0	0.018	-0.113	22.387	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	283	ASP	-1	-0.840	-0.797	21.548	0.456	0.456	0.000	0.000	0.000	0.000
90	A	284	SER	0	0.090	-0.083	23.712	0.035	0.035	0.000	0.000	0.000	0.000
91	A	284	SER	0	-0.018	0.102	25.489	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	285	ASP	0	0.085	-0.099	25.417	0.023	0.023	0.000	0.000	0.000	0.000
93	A	285	ASP	-1	-0.994	-0.844	28.304	0.266	0.266	0.000	0.000	0.000	0.000
94	A	286	HIS	0	0.068	-0.095	24.736	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	286	HIS	0	-0.091	0.082	20.455	0.000	0.000	0.000	0.000	0.000	0.000
96	A	287	LEU	0	0.057	-0.117	22.064	0.008	0.008	0.000	0.000	0.000	0.000
97	A	287	LEU	0	-0.067	0.130	19.124	0.012	0.012	0.000	0.000	0.000	0.000
98	A	288	THR	0	0.077	-0.084	22.796	0.030	0.030	0.000	0.000	0.000	0.000
99	A	288	THR	0	-0.054	0.064	26.623	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	289	LYS	0	0.074	-0.101	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	289	LYS	1	0.737	1.019	26.508	-0.304	-0.304	0.000	0.000	0.000	0.000
102	A	290	THR	0	0.005	-0.120	22.023	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	290	THR	0	-0.029	0.079	19.960	0.014	0.014	0.000	0.000	0.000	0.000
104	A	291	HIS	0	0.102	-0.082	22.910	0.015	0.015	0.000	0.000	0.000	0.000
105	A	291	HIS	0	-0.017	0.136	19.215	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	292	HIS	0	0.067	-0.063	23.684	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	292	HIS	0	-0.074	0.074	27.968	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	293	ASP	0	0.077	-0.131	25.606	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	293	ASP	-1	-0.883	-0.772	24.829	0.335	0.335	0.000	0.000	0.000	0.000
110	A	294	MET	0	0.111	-0.089	22.723	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	294	MET	0	-0.081	0.126	20.866	0.037	0.037	0.000	0.000	0.000	0.000
112	A	295	PHE	0	0.030	-0.118	23.465	0.014	0.014	0.000	0.000	0.000	0.000
113	A	295	PHE	0	-0.100	0.102	25.481	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	296	THR	0	0.017	-0.087	26.238	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	296	THR	0	-0.070	0.050	27.895	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	297	LYS	0	-0.020	-0.104	24.200	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	297	LYS	1	0.801	1.002	23.516	-0.368	-0.368	0.000	0.000	0.000	0.000
118	A	298	GLY	0	0.013	-0.082	23.070	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	299	GLN	0	0.134	-0.014	18.903	0.035	0.035	0.000	0.000	0.000	0.000
120	A	299	GLN	0	-0.129	0.077	15.655	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	300	VAL	0	-0.069	-0.126	18.300	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	300	VAL	0	-0.051	0.110	19.045	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	301	THR	0	0.050	-0.073	15.832	0.099	0.099	0.000	0.000	0.000	0.000
124	A	301	THR	0	-0.043	0.060	14.018	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	302	THR	0	0.010	-0.101	15.999	-0.116	-0.116	0.000	0.000	0.000	0.000
126	A	302	THR	0	-0.028	0.059	15.969	0.055	0.055	0.000	0.000	0.000	0.000
127	A	303	GLY	0	-0.002	-0.050	16.091	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	304	GLN	0	0.113	0.037	15.679	0.097	0.097	0.000	0.000	0.000	0.000
129	A	304	GLN	0	-0.100	0.066	14.643	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	305	TYR	0	0.064	-0.103	16.269	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	305	TYR	0	-0.102	0.081	14.577	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	306	ARG	0	0.150	-0.090	16.653	0.093	0.093	0.000	0.000	0.000	0.000
133	A	306	ARG	1	0.781	1.039	18.742	-0.352	-0.352	0.000	0.000	0.000	0.000
134	A	307	MET	0	0.128	-0.089	17.024	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	307	MET	0	-0.089	0.105	16.170	0.060	0.060	0.000	0.000	0.000	0.000
136	A	308	LEU	0	0.056	-0.128	18.140	0.007	0.007	0.000	0.000	0.000	0.000
137	A	308	LEU	0	-0.133	0.102	21.730	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	309	ALA	0	0.147	-0.077	18.084	0.054	0.054	0.000	0.000	0.000	0.000
139	A	309	ALA	0	-0.073	0.116	17.253	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	310	LYS	0	0.125	-0.082	18.805	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	310	LYS	1	0.696	0.993	19.901	-0.268	-0.268	0.000	0.000	0.000	0.000
142	A	311	ARG	0	-0.028	-0.143	20.230	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	311	ARG	1	0.896	1.065	21.407	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	312	GLY	0	0.004	-0.098	20.058	0.019	0.019	0.000	0.000	0.000	0.000
145	A	313	GLY	0	-0.005	0.008	21.192	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	314	TYR	0	0.071	0.027	19.333	0.024	0.024	0.000	0.000	0.000	0.000
147	A	314	TYR	0	-0.078	0.072	19.479	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	315	VAL	0	0.080	-0.113	14.752	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	315	VAL	0	-0.065	0.135	12.659	0.009	0.009	0.000	0.000	0.000	0.000
150	A	316	TRP	0	0.134	-0.086	14.706	0.024	0.024	0.000	0.000	0.000	0.000
151	A	316	TRP	0	-0.127	0.069	14.487	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	317	VAL	0	0.059	-0.113	11.960	0.103	0.103	0.000	0.000	0.000	0.000
153	A	317	VAL	0	-0.039	0.115	11.375	0.006	0.006	0.000	0.000	0.000	0.000
154	A	318	GLU	0	0.106	-0.083	11.385	-0.255	-0.255	0.000	0.000	0.000	0.000
155	A	318	GLU	-1	-0.942	-0.798	11.536	1.015	1.015	0.000	0.000	0.000	0.000
156	A	319	THR	0	0.000	-0.101	11.044	0.426	0.426	0.000	0.000	0.000	0.000
157	A	319	THR	0	-0.062	0.057	13.211	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	320	GLN	0	0.152	-0.078	11.975	-0.262	-0.262	0.000	0.000	0.000	0.000
159	A	320	GLN	0	-0.114	0.104	11.889	0.067	0.067	0.000	0.000	0.000	0.000
160	A	321	ALA	0	0.098	-0.099	13.533	0.177	0.177	0.000	0.000	0.000	0.000
161	A	321	ALA	0	-0.049	0.104	16.956	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	322	THR	0	-0.023	-0.111	16.311	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	322	THR	0	-0.020	0.085	15.322	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	323	VAL	0	0.100	-0.089	17.880	0.040	0.040	0.000	0.000	0.000	0.000
165	A	323	VAL	0	-0.075	0.111	21.924	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	324	ILE	0	0.066	-0.117	21.353	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	324	ILE	0	-0.079	0.125	18.178	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	325	TYR	0	0.081	-0.093	22.190	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	325	TYR	0	-0.047	0.105	23.769	0.004	0.004	0.000	0.000	0.000	0.000
170	A	326	ASN	0	0.200	-0.068	25.890	0.003	0.003	0.000	0.000	0.000	0.000
171	A	326	ASN	0	-0.164	0.068	28.948	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	327	THR	0	0.001	-0.075	28.602	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	327	THR	0	-0.037	0.048	27.833	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	328	LYS	0	0.096	-0.057	30.072	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	328	LYS	1	0.810	1.035	30.614	-0.218	-0.218	0.000	0.000	0.000	0.000
176	A	329	ASN	0	0.112	-0.048	32.993	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	329	ASN	0	-0.055	0.071	32.421	0.010	0.010	0.000	0.000	0.000	0.000
178	A	330	SER	0	0.008	-0.057	30.100	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	330	SER	0	-0.011	0.061	30.686	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	331	GLN	0	0.045	-0.113	30.385	0.009	0.009	0.000	0.000	0.000	0.000
181	A	331	GLN	0	-0.085	0.092	31.425	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	332	PRO	0	0.014	-0.098	26.129	0.006	0.006	0.000	0.000	0.000	0.000
183	A	333	GLN	0	0.104	0.020	25.550	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	333	GLN	0	-0.131	0.072	24.880	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	334	CYS	0	0.002	-0.120	22.335	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	334	CYS	0	-0.126	0.056	20.930	0.001	0.001	0.000	0.000	0.000	0.000
187	A	335	ILE	0	0.047	-0.116	20.050	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	335	ILE	0	-0.042	0.116	18.323	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	336	VAL	0	0.167	-0.062	16.144	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	336	VAL	0	-0.087	0.095	14.052	0.000	0.000	0.000	0.000	0.000	0.000
191	A	337	CYS	0	0.066	-0.128	13.904	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	337	CYS	0	-0.123	0.091	13.827	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	338	VAL	0	0.095	-0.083	9.572	0.046	0.046	0.000	0.000	0.000	0.000
194	A	338	VAL	0	-0.083	0.101	7.725	0.102	0.102	0.000	0.000	0.000	0.000
195	A	339	ASN	0	0.072	-0.083	9.457	-0.149	-0.149	0.000	0.000	0.000	0.000
196	A	339	ASN	0	-0.061	0.084	10.220	-0.302	-0.302	0.000	0.000	0.000	0.000
197	A	340	TYR	0	0.116	-0.069	6.918	0.872	0.872	0.000	0.000	0.000	0.000
198	A	340	TYR	0	-0.148	0.044	6.074	0.143	0.143	0.000	0.000	0.000	0.000
199	A	341	VAL	0	0.106	-0.112	7.548	-0.640	-0.640	0.000	0.000	0.000	0.000
200	A	341	VAL	0	-0.095	0.113	7.804	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	342	VAL	0	-0.006	-0.150	8.129	0.137	0.137	0.000	0.000	0.000	0.000
202	A	342	VAL	0	-0.040	0.138	9.544	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	343	SER	0	-0.084	-0.175	10.621	-0.279	-0.279	0.000	0.000	0.000	0.000
204	A	343	SER	0	0.036	0.060	14.543	0.017	0.017	0.000	0.000	0.000	0.000

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