FMO DATABASE

FMODB ID: J2Z69

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	OptAll
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	-874087.967418
FMO2-HF: Nuclear repulsion	829654.475415
FMO2-HF: Total energy	-44433.492003
FMO2-MP2: Total energy	-44558.921434

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.
-18.473	-24.019	16.982	-6.624	-4.809	0.053

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 : 0.100 / q_NPA : 0.087

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	-0.073	0.044	3.707	1.070	1.421	-0.001	-0.188	-0.162	0.000
5	A	240	LYS	0	0.074	-0.092	3.328	0.940	2.133	0.004	-0.560	-0.637	0.001
6	A	240	LYS	1	0.867	1.066	3.770	0.691	0.792	0.000	-0.018	-0.083	0.000
7	A	241	THR	0	0.061	-0.069	3.522	-2.030	-3.049	0.103	1.518	-0.601	0.006
8	A	241	THR	0	-0.102	0.010	1.830	-14.580	-21.289	16.836	-7.078	-3.049	0.045
9	A	242	PHE	0	0.086	-0.077	4.541	-1.272	-1.179	0.001	-0.082	-0.011	0.000
10	A	242	PHE	0	-0.081	0.095	8.468	-0.226	-0.226	0.000	0.000	0.000	0.000
11	A	243	LEU	0	0.096	-0.091	7.817	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	243	LEU	0	-0.071	0.094	8.232	0.004	0.004	0.000	0.000	0.000	0.000
13	A	244	SER	0	-0.007	-0.079	10.170	-0.195	-0.195	0.000	0.000	0.000	0.000
14	A	244	SER	0	-0.006	0.063	13.937	0.059	0.059	0.000	0.000	0.000	0.000
15	A	245	GLU	0	0.064	-0.118	13.920	0.099	0.099	0.000	0.000	0.000	0.000
16	A	245	GLU	-1	-0.908	-0.758	17.056	0.659	0.659	0.000	0.000	0.000	0.000
17	A	246	HIS	0	0.067	-0.088	17.279	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	246	HIS	0	-0.073	0.104	16.907	0.128	0.128	0.000	0.000	0.000	0.000
19	A	247	SER	0	0.110	-0.025	20.421	0.006	0.006	0.000	0.000	0.000	0.000
20	A	247	SER	0	-0.054	0.039	25.256	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	248	LEU	0	0.021	-0.114	23.397	0.040	0.040	0.000	0.000	0.000	0.000
22	A	248	LEU	0	-0.064	0.095	24.782	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	249	ASP	0	0.034	-0.100	25.598	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	249	ASP	-1	-0.831	-0.782	26.248	0.391	0.391	0.000	0.000	0.000	0.000
25	A	250	MET	0	0.097	-0.085	21.824	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	250	MET	0	-0.102	0.096	18.581	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	251	LYS	0	0.092	-0.114	21.630	0.047	0.047	0.000	0.000	0.000	0.000
28	A	251	LYS	1	0.825	1.028	24.755	-0.353	-0.353	0.000	0.000	0.000	0.000
29	A	252	PHE	0	0.004	-0.116	19.844	0.012	0.012	0.000	0.000	0.000	0.000
30	A	252	PHE	0	-0.052	0.112	15.746	0.025	0.025	0.000	0.000	0.000	0.000
31	A	253	SER	0	0.060	-0.074	20.246	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	253	SER	0	-0.062	0.027	20.941	0.008	0.008	0.000	0.000	0.000	0.000
33	A	254	TYR	0	0.053	-0.111	17.388	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	254	TYR	0	-0.058	0.094	12.876	0.049	0.049	0.000	0.000	0.000	0.000
35	A	255	CYS	0	0.128	-0.122	14.509	0.083	0.083	0.000	0.000	0.000	0.000
36	A	255	CYS	0	-0.134	0.131	13.497	0.014	0.014	0.000	0.000	0.000	0.000
37	A	256	ASP	0	0.132	-0.074	10.432	-0.248	-0.248	0.000	0.000	0.000	0.000
38	A	256	ASP	-1	-0.919	-0.783	8.216	2.807	2.807	0.000	0.000	0.000	0.000
39	A	257	GLU	0	0.127	-0.116	11.739	0.079	0.079	0.000	0.000	0.000	0.000
40	A	257	GLU	-1	-0.997	-0.831	11.932	0.480	0.480	0.000	0.000	0.000	0.000
41	A	258	ARG	0	0.061	-0.098	7.960	-0.383	-0.383	0.000	0.000	0.000	0.000
42	A	258	ARG	1	0.758	1.002	3.368	-5.973	-5.529	0.039	-0.216	-0.266	0.001
43	A	259	ILE	0	0.055	-0.112	9.430	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	259	ILE	0	-0.069	0.087	12.294	0.011	0.011	0.000	0.000	0.000	0.000
45	A	260	THR	0	0.002	-0.124	12.032	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	260	THR	0	-0.026	0.076	14.081	0.016	0.016	0.000	0.000	0.000	0.000
47	A	261	GLU	0	0.028	-0.104	11.092	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	261	GLU	-1	-1.036	-0.869	9.315	-0.573	-0.573	0.000	0.000	0.000	0.000
49	A	262	LEU	0	0.010	-0.128	10.284	-0.245	-0.245	0.000	0.000	0.000	0.000
50	A	262	LEU	0	-0.110	0.091	7.001	0.049	0.049	0.000	0.000	0.000	0.000
51	A	263	MET	0	-0.004	-0.145	11.452	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	263	MET	0	-0.065	0.099	12.232	0.006	0.006	0.000	0.000	0.000	0.000
53	A	264	GLY	0	0.014	-0.097	14.945	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	265	TYR	0	0.050	-0.011	16.596	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	265	TYR	0	-0.106	0.061	16.767	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	266	GLU	0	0.129	-0.057	16.517	0.076	0.076	0.000	0.000	0.000	0.000
57	A	266	GLU	-1	-0.959	-0.841	19.143	0.263	0.263	0.000	0.000	0.000	0.000
58	A	267	PRO	0	0.030	-0.102	15.291	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	268	GLU	0	0.090	-0.024	17.974	0.028	0.028	0.000	0.000	0.000	0.000
60	A	268	GLU	-1	-0.997	-0.842	21.077	0.302	0.302	0.000	0.000	0.000	0.000
61	A	269	GLU	0	-0.003	-0.133	21.225	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	269	GLU	-1	-0.844	-0.783	21.117	0.307	0.307	0.000	0.000	0.000	0.000
63	A	270	LEU	0	-0.007	-0.139	19.728	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	270	LEU	0	-0.054	0.117	17.195	0.016	0.016	0.000	0.000	0.000	0.000
65	A	271	LEU	0	0.079	-0.104	21.256	0.028	0.028	0.000	0.000	0.000	0.000
66	A	271	LEU	0	-0.082	0.121	19.773	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	272	GLY	0	-0.039	-0.119	22.636	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	273	ARG	0	0.054	-0.046	23.723	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	273	ARG	1	0.822	1.068	22.909	-0.333	-0.333	0.000	0.000	0.000	0.000
70	A	274	SER	0	0.080	-0.058	22.714	0.056	0.056	0.000	0.000	0.000	0.000
71	A	274	SER	0	-0.062	0.064	24.631	0.000	0.000	0.000	0.000	0.000	0.000
72	A	275	ILE	0	0.053	-0.083	19.470	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	275	ILE	0	-0.079	0.110	16.224	0.010	0.010	0.000	0.000	0.000	0.000
74	A	276	TYR	0	0.076	-0.119	20.714	0.012	0.012	0.000	0.000	0.000	0.000
75	A	276	TYR	0	-0.116	0.048	23.049	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	277	GLU	0	0.009	-0.132	23.446	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-0.900	-0.804	23.924	0.356	0.356	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.043	-0.091	20.466	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	278	TYR	0	-0.076	0.086	19.786	0.015	0.015	0.000	0.000	0.000	0.000
80	A	279	TYR	0	0.062	-0.084	20.332	0.013	0.013	0.000	0.000	0.000	0.000
81	A	279	TYR	0	-0.009	0.111	17.656	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	280	HIS	0	0.152	-0.061	21.212	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	280	HIS	0	-0.109	0.083	21.824	0.003	0.003	0.000	0.000	0.000	0.000
84	A	281	ALA	0	0.132	-0.071	23.180	0.025	0.025	0.000	0.000	0.000	0.000
85	A	281	ALA	0	-0.098	0.092	27.957	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	282	LEU	0	0.015	-0.111	26.067	0.004	0.004	0.000	0.000	0.000	0.000
87	A	282	LEU	0	-0.079	0.068	25.528	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	283	ASP	0	0.051	-0.085	21.892	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	283	ASP	-1	-0.832	-0.797	21.090	0.351	0.351	0.000	0.000	0.000	0.000
90	A	284	SER	0	0.075	-0.083	23.055	0.038	0.038	0.000	0.000	0.000	0.000
91	A	284	SER	0	-0.037	0.087	24.759	0.000	0.000	0.000	0.000	0.000	0.000
92	A	285	ASP	0	0.084	-0.094	24.787	0.031	0.031	0.000	0.000	0.000	0.000
93	A	285	ASP	-1	-0.960	-0.843	27.733	0.242	0.242	0.000	0.000	0.000	0.000
94	A	286	HIS	0	0.051	-0.081	23.970	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	286	HIS	0	-0.086	0.086	19.669	0.005	0.005	0.000	0.000	0.000	0.000
96	A	287	LEU	0	0.053	-0.103	21.402	0.011	0.011	0.000	0.000	0.000	0.000
97	A	287	LEU	0	-0.064	0.124	18.527	0.011	0.011	0.000	0.000	0.000	0.000
98	A	288	THR	0	0.087	-0.074	22.177	0.036	0.036	0.000	0.000	0.000	0.000
99	A	288	THR	0	-0.071	0.050	26.106	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	289	LYS	0	0.072	-0.106	25.512	0.005	0.005	0.000	0.000	0.000	0.000
101	A	289	LYS	1	0.730	1.004	26.118	-0.296	-0.296	0.000	0.000	0.000	0.000
102	A	290	THR	0	0.017	-0.110	21.430	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	290	THR	0	-0.032	0.071	19.322	0.016	0.016	0.000	0.000	0.000	0.000
104	A	291	HIS	0	0.101	-0.073	22.565	0.024	0.024	0.000	0.000	0.000	0.000
105	A	291	HIS	0	-0.020	0.131	18.844	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	292	HIS	0	0.082	-0.067	23.325	0.004	0.004	0.000	0.000	0.000	0.000
107	A	292	HIS	0	-0.054	0.085	27.608	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	293	ASP	0	0.090	-0.110	24.911	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	293	ASP	-1	-0.912	-0.789	24.188	0.327	0.327	0.000	0.000	0.000	0.000
110	A	294	MET	0	0.126	-0.100	22.094	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	294	MET	0	-0.105	0.115	20.277	0.038	0.038	0.000	0.000	0.000	0.000
112	A	295	PHE	0	0.032	-0.127	22.845	0.016	0.016	0.000	0.000	0.000	0.000
113	A	295	PHE	0	-0.108	0.098	25.188	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	296	THR	0	0.002	-0.087	25.816	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	296	THR	0	-0.087	0.048	27.319	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	297	LYS	0	-0.025	-0.103	23.831	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	297	LYS	1	0.834	1.021	23.159	-0.351	-0.351	0.000	0.000	0.000	0.000
118	A	298	GLY	0	0.035	-0.075	22.587	0.001	0.001	0.000	0.000	0.000	0.000
119	A	299	GLN	0	0.119	-0.007	18.388	0.050	0.050	0.000	0.000	0.000	0.000
120	A	299	GLN	0	-0.125	0.069	15.060	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	300	VAL	0	-0.064	-0.121	17.832	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	300	VAL	0	-0.037	0.103	18.501	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	301	THR	0	0.048	-0.075	15.161	0.119	0.119	0.000	0.000	0.000	0.000
124	A	301	THR	0	-0.035	0.069	13.499	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	302	THR	0	-0.019	-0.101	15.601	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	302	THR	0	-0.032	0.055	15.377	0.062	0.062	0.000	0.000	0.000	0.000
127	A	303	GLY	0	0.025	-0.045	16.010	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	304	GLN	0	0.131	0.039	14.926	0.121	0.121	0.000	0.000	0.000	0.000
129	A	304	GLN	0	-0.083	0.072	14.042	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	305	TYR	0	0.039	-0.086	15.623	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	305	TYR	0	-0.114	0.062	14.122	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	306	ARG	0	0.096	-0.096	16.129	0.051	0.051	0.000	0.000	0.000	0.000
133	A	306	ARG	1	0.746	1.001	18.427	-0.279	-0.279	0.000	0.000	0.000	0.000
134	A	307	MET	0	0.165	-0.076	16.654	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	307	MET	0	-0.093	0.103	15.750	0.059	0.059	0.000	0.000	0.000	0.000
136	A	308	LEU	0	0.056	-0.121	17.484	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	308	LEU	0	-0.134	0.104	21.378	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	309	ALA	0	0.165	-0.074	17.596	0.063	0.063	0.000	0.000	0.000	0.000
139	A	309	ALA	0	-0.086	0.111	16.642	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	310	LYS	0	0.096	-0.089	18.387	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	310	LYS	1	0.686	0.995	19.813	-0.270	-0.270	0.000	0.000	0.000	0.000
142	A	311	ARG	0	-0.037	-0.127	20.229	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	311	ARG	1	0.899	1.048	21.525	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	312	GLY	0	-0.001	-0.087	20.033	0.016	0.016	0.000	0.000	0.000	0.000
145	A	313	GLY	0	0.018	-0.003	20.574	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	314	TYR	0	0.070	0.016	19.162	0.033	0.033	0.000	0.000	0.000	0.000
147	A	314	TYR	0	-0.080	0.084	19.470	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	315	VAL	0	0.094	-0.108	14.610	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	315	VAL	0	-0.072	0.135	12.538	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	316	TRP	0	0.125	-0.085	14.746	0.068	0.068	0.000	0.000	0.000	0.000
151	A	316	TRP	0	-0.116	0.063	14.508	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	317	VAL	0	0.049	-0.118	11.418	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	317	VAL	0	-0.042	0.111	10.824	0.010	0.010	0.000	0.000	0.000	0.000
154	A	318	GLU	0	0.089	-0.079	10.826	-0.231	-0.231	0.000	0.000	0.000	0.000
155	A	318	GLU	-1	-0.931	-0.807	11.073	0.827	0.827	0.000	0.000	0.000	0.000
156	A	319	THR	0	0.007	-0.108	10.628	0.434	0.434	0.000	0.000	0.000	0.000
157	A	319	THR	0	-0.060	0.061	12.793	-0.069	-0.069	0.000	0.000	0.000	0.000
158	A	320	GLN	0	0.173	-0.058	11.405	-0.316	-0.316	0.000	0.000	0.000	0.000
159	A	320	GLN	0	-0.120	0.096	11.384	0.132	0.132	0.000	0.000	0.000	0.000
160	A	321	ALA	0	0.073	-0.114	13.033	0.241	0.241	0.000	0.000	0.000	0.000
161	A	321	ALA	0	-0.040	0.106	16.170	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	322	THR	0	-0.029	-0.112	15.787	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	322	THR	0	-0.026	0.080	15.107	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	323	VAL	0	0.097	-0.086	17.640	0.053	0.053	0.000	0.000	0.000	0.000
165	A	323	VAL	0	-0.079	0.108	21.830	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	324	ILE	0	0.049	-0.120	21.119	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	324	ILE	0	-0.067	0.121	17.972	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	325	TYR	0	0.090	-0.107	21.918	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	325	TYR	0	-0.044	0.112	23.392	0.004	0.004	0.000	0.000	0.000	0.000
170	A	326	ASN	0	0.142	-0.067	25.659	0.009	0.009	0.000	0.000	0.000	0.000
171	A	326	ASN	0	-0.101	0.087	28.749	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	327	THR	0	-0.001	-0.084	28.376	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	327	THR	0	-0.019	0.057	27.339	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	328	LYS	0	0.047	-0.094	29.763	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	328	LYS	1	0.827	1.019	30.146	-0.276	-0.276	0.000	0.000	0.000	0.000
176	A	329	ASN	0	0.071	-0.037	32.413	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	329	ASN	0	-0.057	0.052	32.293	0.009	0.009	0.000	0.000	0.000	0.000
178	A	330	SER	0	-0.016	-0.064	29.780	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	330	SER	0	-0.002	0.069	30.452	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	331	GLN	0	0.077	-0.099	29.734	0.011	0.011	0.000	0.000	0.000	0.000
181	A	331	GLN	0	-0.059	0.113	31.150	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	332	PRO	0	0.006	-0.104	25.864	0.009	0.009	0.000	0.000	0.000	0.000
183	A	333	GLN	0	0.079	0.013	25.237	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	333	GLN	0	-0.131	0.072	25.092	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	334	CYS	0	0.022	-0.099	22.279	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	334	CYS	0	-0.123	0.061	21.064	0.002	0.002	0.000	0.000	0.000	0.000
187	A	335	ILE	0	0.041	-0.118	19.815	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	335	ILE	0	-0.043	0.116	18.098	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	336	VAL	0	0.188	-0.054	16.035	0.003	0.003	0.000	0.000	0.000	0.000
190	A	336	VAL	0	-0.090	0.092	13.957	0.001	0.001	0.000	0.000	0.000	0.000
191	A	337	CYS	0	0.047	-0.131	13.533	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	337	CYS	0	-0.118	0.095	13.412	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	338	VAL	0	0.096	-0.085	9.396	0.106	0.106	0.000	0.000	0.000	0.000
194	A	338	VAL	0	-0.094	0.096	7.476	0.102	0.102	0.000	0.000	0.000	0.000
195	A	339	ASN	0	0.086	-0.087	9.274	-0.190	-0.190	0.000	0.000	0.000	0.000
196	A	339	ASN	0	-0.058	0.082	9.864	-0.374	-0.374	0.000	0.000	0.000	0.000
197	A	340	TYR	0	0.108	-0.072	6.432	1.298	1.298	0.000	0.000	0.000	0.000
198	A	340	TYR	0	-0.150	0.044	5.667	0.038	0.038	0.000	0.000	0.000	0.000
199	A	341	VAL	0	0.086	-0.110	7.271	-0.585	-0.585	0.000	0.000	0.000	0.000
200	A	341	VAL	0	-0.078	0.118	7.557	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	342	VAL	0	-0.020	-0.151	7.866	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	342	VAL	0	-0.050	0.133	9.457	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	343	SER	0	-0.105	-0.174	10.444	-0.281	-0.281	0.000	0.000	0.000	0.000
204	A	343	SER	0	0.066	0.061	13.529	0.029	0.029	0.000	0.000	0.000	0.000

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