FMO DATABASE

FMODB ID: 9R872

Calculation Name: 1XAP-A-Xray547

Preferred Name: Retinoic acid receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(1e)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid

Ligand 3-letter code: TTB

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XAP

Chain ID: A

ChEMBL ID: CHEMBL2008

UniProt ID: P10826

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3018807.435564
FMO2-HF: Nuclear repulsion	2924204.251547
FMO2-HF: Total energy	-94603.184017
FMO2-MP2: Total energy	-94873.364291

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:175:ALA)

Summations of interaction energy for fragment #1(A:175:ALA)

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.
-61.617	-58.682	9.685	-6.264	-6.357	-0.069

Interaction energy analysis for fragmet #1(A:175:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.777 / q_NPA : 0.884

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].
3	A	177	LEU	0	0.023	0.023	2.949	10.984	12.774	0.042	-0.757	-1.075	-0.001
4	A	178	ASP	-1	-0.870	-0.916	1.946	-93.761	-93.075	9.643	-5.349	-4.981	-0.068
5	A	179	ASP	-1	-0.823	-0.910	3.970	-26.062	-25.603	0.000	-0.158	-0.301	0.000
6	A	180	LEU	0	0.007	0.005	5.918	7.120	7.120	0.000	0.000	0.000	0.000
7	A	181	THR	0	-0.021	-0.038	6.933	5.772	5.772	0.000	0.000	0.000	0.000
8	A	182	GLU	-1	-0.931	-0.956	8.070	-23.905	-23.905	0.000	0.000	0.000	0.000
9	A	183	LYS	1	0.858	0.916	8.968	34.453	34.453	0.000	0.000	0.000	0.000
10	A	184	ILE	0	0.016	0.020	11.854	2.386	2.386	0.000	0.000	0.000	0.000
11	A	185	ARG	1	0.831	0.915	11.338	24.701	24.701	0.000	0.000	0.000	0.000
12	A	186	LYS	1	0.829	0.914	13.806	19.032	19.032	0.000	0.000	0.000	0.000
13	A	187	ALA	0	0.025	0.018	15.828	1.283	1.283	0.000	0.000	0.000	0.000
14	A	188	HIS	0	0.009	0.020	17.603	1.091	1.091	0.000	0.000	0.000	0.000
15	A	189	GLN	0	0.008	-0.026	16.955	0.019	0.019	0.000	0.000	0.000	0.000
16	A	190	GLU	-1	-0.843	-0.897	19.105	-15.409	-15.409	0.000	0.000	0.000	0.000
17	A	191	THR	0	-0.064	-0.038	21.829	0.848	0.848	0.000	0.000	0.000	0.000
18	A	192	PHE	0	-0.055	-0.037	23.284	0.761	0.761	0.000	0.000	0.000	0.000
19	A	193	PRO	0	0.009	0.016	23.878	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	194	SER	0	-0.015	-0.061	23.832	0.152	0.152	0.000	0.000	0.000	0.000
21	A	195	LEU	0	-0.017	-0.024	25.817	0.379	0.379	0.000	0.000	0.000	0.000
22	A	196	CYS	-1	-0.833	-0.823	26.388	-11.588	-11.588	0.000	0.000	0.000	0.000
23	A	197	GLN	0	-0.015	-0.028	24.048	0.220	0.220	0.000	0.000	0.000	0.000
24	A	198	LEU	0	-0.027	-0.008	29.013	0.107	0.107	0.000	0.000	0.000	0.000
25	A	199	GLY	0	0.011	0.003	31.768	0.171	0.171	0.000	0.000	0.000	0.000
26	A	200	LYS	1	0.865	0.937	34.163	9.148	9.148	0.000	0.000	0.000	0.000
27	A	201	TYR	0	-0.031	-0.017	37.025	0.304	0.304	0.000	0.000	0.000	0.000
28	A	202	THR	0	0.014	-0.001	40.309	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	203	THR	0	0.042	0.013	42.974	0.136	0.136	0.000	0.000	0.000	0.000
30	A	204	ASN	0	0.024	0.012	46.180	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	205	SER	0	-0.002	0.001	48.205	0.070	0.070	0.000	0.000	0.000	0.000
32	A	206	SER	0	-0.033	-0.044	48.543	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	207	ALA	0	0.011	0.014	48.028	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	208	ASP	-1	-0.883	-0.939	48.299	-6.547	-6.547	0.000	0.000	0.000	0.000
35	A	209	HIS	0	-0.020	-0.009	50.897	0.087	0.087	0.000	0.000	0.000	0.000
36	A	210	ARG	1	0.830	0.908	44.323	6.995	6.995	0.000	0.000	0.000	0.000
37	A	211	VAL	0	-0.019	-0.010	50.064	0.158	0.158	0.000	0.000	0.000	0.000
38	A	212	ARG	1	0.838	0.886	49.715	6.010	6.010	0.000	0.000	0.000	0.000
39	A	213	LEU	0	0.024	0.005	46.321	-0.146	-0.146	0.000	0.000	0.000	0.000
40	A	214	ASP	-1	-0.857	-0.889	48.094	-6.417	-6.417	0.000	0.000	0.000	0.000
41	A	215	LEU	0	0.043	0.004	47.831	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	216	GLY	0	0.060	0.048	47.902	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	217	LEU	0	-0.071	-0.039	44.590	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	218	TRP	0	0.040	0.019	41.760	-0.304	-0.304	0.000	0.000	0.000	0.000
45	A	219	ASP	-1	-0.913	-0.944	43.331	-7.009	-7.009	0.000	0.000	0.000	0.000
46	A	220	LYS	1	0.821	0.907	39.558	7.845	7.845	0.000	0.000	0.000	0.000
47	A	221	PHE	0	-0.009	-0.007	36.546	-0.301	-0.301	0.000	0.000	0.000	0.000
48	A	222	SER	0	-0.005	-0.007	38.531	-0.282	-0.282	0.000	0.000	0.000	0.000
49	A	223	GLU	-1	-0.837	-0.906	39.023	-8.146	-8.146	0.000	0.000	0.000	0.000
50	A	224	LEU	0	-0.060	-0.040	35.753	-0.296	-0.296	0.000	0.000	0.000	0.000
51	A	225	ALA	0	-0.001	0.006	34.481	-0.364	-0.364	0.000	0.000	0.000	0.000
52	A	226	THR	0	-0.002	-0.015	34.064	-0.286	-0.286	0.000	0.000	0.000	0.000
53	A	227	LYS	1	0.912	0.947	33.496	8.502	8.502	0.000	0.000	0.000	0.000
54	A	228	CYS	0	-0.056	-0.020	29.851	-0.521	-0.521	0.000	0.000	0.000	0.000
55	A	229	ILE	0	0.081	0.027	29.377	-0.456	-0.456	0.000	0.000	0.000	0.000
56	A	230	ILE	0	-0.010	0.003	29.549	-0.375	-0.375	0.000	0.000	0.000	0.000
57	A	231	LYS	1	0.908	0.960	26.612	11.166	11.166	0.000	0.000	0.000	0.000
58	A	232	ILE	0	0.006	0.009	25.191	-0.631	-0.631	0.000	0.000	0.000	0.000
59	A	233	VAL	0	0.023	0.011	24.811	-0.535	-0.535	0.000	0.000	0.000	0.000
60	A	234	GLU	-1	-0.886	-0.948	24.461	-13.115	-13.115	0.000	0.000	0.000	0.000
61	A	235	PHE	0	-0.039	-0.015	18.525	-0.643	-0.643	0.000	0.000	0.000	0.000
62	A	236	ALA	0	0.059	0.022	20.290	-0.891	-0.891	0.000	0.000	0.000	0.000
63	A	237	LYS	1	0.853	0.916	20.532	11.979	11.979	0.000	0.000	0.000	0.000
64	A	238	ARG	1	0.765	0.878	17.630	14.568	14.568	0.000	0.000	0.000	0.000
65	A	239	LEU	0	-0.013	0.010	16.006	-1.612	-1.612	0.000	0.000	0.000	0.000
66	A	240	PRO	0	-0.016	-0.022	11.944	0.673	0.673	0.000	0.000	0.000	0.000
67	A	241	GLY	0	0.030	0.017	14.872	-0.219	-0.219	0.000	0.000	0.000	0.000
68	A	242	PHE	0	0.032	0.024	17.118	0.989	0.989	0.000	0.000	0.000	0.000
69	A	243	THR	0	-0.027	-0.031	20.039	0.888	0.888	0.000	0.000	0.000	0.000
70	A	244	GLY	0	-0.017	-0.001	20.653	0.573	0.573	0.000	0.000	0.000	0.000
71	A	245	LEU	0	-0.012	0.010	20.604	0.165	0.165	0.000	0.000	0.000	0.000
72	A	246	THR	0	0.025	-0.001	23.693	0.097	0.097	0.000	0.000	0.000	0.000
73	A	247	ILE	0	-0.001	-0.020	27.306	-0.186	-0.186	0.000	0.000	0.000	0.000
74	A	248	ALA	0	0.041	0.037	29.448	0.043	0.043	0.000	0.000	0.000	0.000
75	A	249	ASP	-1	-0.703	-0.833	25.895	-11.788	-11.788	0.000	0.000	0.000	0.000
76	A	250	GLN	0	-0.059	-0.031	24.344	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	251	ILE	0	-0.009	-0.014	26.518	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	252	THR	0	0.026	0.017	29.280	0.174	0.174	0.000	0.000	0.000	0.000
79	A	253	LEU	0	-0.027	-0.012	22.769	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	254	LEU	0	-0.046	-0.033	25.592	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	255	LYS	1	0.787	0.873	27.786	9.091	9.091	0.000	0.000	0.000	0.000
82	A	256	ALA	0	0.026	0.027	28.527	0.193	0.193	0.000	0.000	0.000	0.000
83	A	257	ALA	0	-0.005	0.014	25.557	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	258	CYS	0	-0.041	-0.014	27.442	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	259	LEU	0	0.040	0.004	28.877	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	260	ASP	-1	-0.803	-0.890	26.853	-11.153	-11.153	0.000	0.000	0.000	0.000
87	A	261	ILE	0	0.018	-0.004	23.167	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	262	LEU	0	-0.022	-0.013	26.442	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	263	ILE	0	-0.020	0.002	29.765	0.141	0.141	0.000	0.000	0.000	0.000
90	A	264	LEU	0	0.016	0.014	22.581	0.128	0.128	0.000	0.000	0.000	0.000
91	A	265	ARG	1	0.862	0.934	22.514	13.227	13.227	0.000	0.000	0.000	0.000
92	A	266	ILE	0	-0.010	0.006	27.455	0.066	0.066	0.000	0.000	0.000	0.000
93	A	267	CYS	0	-0.014	-0.007	29.115	0.281	0.281	0.000	0.000	0.000	0.000
94	A	268	THR	0	-0.075	-0.050	24.396	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	269	ARG	1	0.782	0.875	27.628	10.837	10.837	0.000	0.000	0.000	0.000
96	A	270	TYR	0	-0.055	-0.033	30.557	0.344	0.344	0.000	0.000	0.000	0.000
97	A	271	THR	0	-0.025	-0.018	32.357	-0.209	-0.209	0.000	0.000	0.000	0.000
98	A	272	PRO	0	0.021	0.003	33.716	0.270	0.270	0.000	0.000	0.000	0.000
99	A	273	GLU	-1	-0.922	-0.950	36.636	-7.663	-7.663	0.000	0.000	0.000	0.000
100	A	274	GLN	0	-0.051	-0.030	38.842	0.190	0.190	0.000	0.000	0.000	0.000
101	A	275	ASP	-1	-0.761	-0.839	38.943	-7.908	-7.908	0.000	0.000	0.000	0.000
102	A	276	THR	0	-0.013	-0.011	38.154	0.082	0.082	0.000	0.000	0.000	0.000
103	A	277	MET	0	-0.029	0.002	34.003	-0.299	-0.299	0.000	0.000	0.000	0.000
104	A	278	THR	0	-0.012	-0.006	33.095	0.232	0.232	0.000	0.000	0.000	0.000
105	A	279	PHE	0	0.055	0.017	32.692	-0.431	-0.431	0.000	0.000	0.000	0.000
106	A	280	SER	0	0.002	-0.015	29.954	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	281	ASP	-1	-0.764	-0.868	32.041	-8.690	-8.690	0.000	0.000	0.000	0.000
108	A	282	GLY	0	0.037	0.029	34.616	0.149	0.149	0.000	0.000	0.000	0.000
109	A	283	LEU	0	-0.016	0.013	35.789	0.144	0.144	0.000	0.000	0.000	0.000
110	A	284	THR	0	-0.040	-0.024	37.220	-0.328	-0.328	0.000	0.000	0.000	0.000
111	A	285	LEU	0	0.002	0.012	38.703	0.244	0.244	0.000	0.000	0.000	0.000
112	A	286	ASN	0	0.046	0.010	39.807	-0.252	-0.252	0.000	0.000	0.000	0.000
113	A	287	ARG	1	0.836	0.875	39.542	7.896	7.896	0.000	0.000	0.000	0.000
114	A	288	THR	0	-0.026	-0.013	42.170	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	289	GLN	0	0.007	-0.005	43.666	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	290	MET	0	-0.008	-0.002	36.671	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	291	HIS	0	-0.050	-0.025	41.630	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	292	ASN	0	0.031	0.000	44.045	0.014	0.014	0.000	0.000	0.000	0.000
119	A	293	ALA	0	0.045	0.023	42.076	0.097	0.097	0.000	0.000	0.000	0.000
120	A	294	GLY	0	0.052	0.022	43.354	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	295	PHE	0	-0.009	0.004	36.002	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	296	GLY	0	0.058	0.038	41.559	0.004	0.004	0.000	0.000	0.000	0.000
123	A	297	PRO	0	0.007	0.001	43.895	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	298	LEU	0	-0.001	-0.001	38.557	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	299	THR	0	-0.015	-0.017	39.114	-0.248	-0.248	0.000	0.000	0.000	0.000
126	A	300	ASP	-1	-0.756	-0.860	39.047	-7.632	-7.632	0.000	0.000	0.000	0.000
127	A	301	LEU	0	-0.008	0.018	36.148	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	302	VAL	0	0.020	0.009	34.029	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	303	PHE	0	0.022	-0.006	34.320	-0.281	-0.281	0.000	0.000	0.000	0.000
130	A	304	THR	0	-0.080	-0.048	35.523	-0.178	-0.178	0.000	0.000	0.000	0.000
131	A	305	PHE	0	0.005	-0.002	27.210	-0.198	-0.198	0.000	0.000	0.000	0.000
132	A	306	ALA	0	0.061	0.017	30.711	-0.326	-0.326	0.000	0.000	0.000	0.000
133	A	307	ASN	0	0.009	-0.006	30.979	-0.293	-0.293	0.000	0.000	0.000	0.000
134	A	308	GLN	0	-0.070	-0.035	30.965	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	309	LEU	0	-0.016	-0.001	24.977	-0.368	-0.368	0.000	0.000	0.000	0.000
136	A	310	LEU	0	0.015	0.010	26.597	-0.451	-0.451	0.000	0.000	0.000	0.000
137	A	311	PRO	0	-0.040	-0.022	27.326	-0.317	-0.317	0.000	0.000	0.000	0.000
138	A	312	LEU	0	-0.093	-0.045	22.965	-0.223	-0.223	0.000	0.000	0.000	0.000
139	A	313	GLU	-1	-1.002	-0.991	22.386	-13.271	-13.271	0.000	0.000	0.000	0.000
140	A	314	MET	0	-0.021	-0.003	19.721	-0.388	-0.388	0.000	0.000	0.000	0.000
141	A	315	ASP	-1	-0.739	-0.839	16.435	-18.956	-18.956	0.000	0.000	0.000	0.000
142	A	316	ASP	-1	-0.798	-0.899	17.335	-15.818	-15.818	0.000	0.000	0.000	0.000
143	A	317	THR	0	-0.075	-0.029	12.766	-0.798	-0.798	0.000	0.000	0.000	0.000
144	A	318	GLU	-1	-0.783	-0.899	14.986	-18.477	-18.477	0.000	0.000	0.000	0.000
145	A	319	THR	0	0.013	-0.007	16.490	0.568	0.568	0.000	0.000	0.000	0.000
146	A	320	GLY	0	0.019	0.020	16.924	0.532	0.532	0.000	0.000	0.000	0.000
147	A	321	LEU	0	-0.015	-0.024	11.313	0.129	0.129	0.000	0.000	0.000	0.000
148	A	322	LEU	0	-0.014	0.006	15.555	0.356	0.356	0.000	0.000	0.000	0.000
149	A	323	SER	0	0.008	-0.016	18.935	0.910	0.910	0.000	0.000	0.000	0.000
150	A	324	ALA	0	-0.020	-0.012	16.257	0.509	0.509	0.000	0.000	0.000	0.000
151	A	325	ILE	0	-0.024	-0.014	15.371	0.258	0.258	0.000	0.000	0.000	0.000
152	A	326	CYS	0	-0.072	-0.023	18.902	0.767	0.767	0.000	0.000	0.000	0.000
153	A	327	LEU	0	-0.025	-0.007	21.050	0.572	0.572	0.000	0.000	0.000	0.000
154	A	328	ILE	0	-0.049	-0.020	17.569	0.457	0.457	0.000	0.000	0.000	0.000
155	A	329	CYS	0	-0.046	-0.039	20.061	-0.620	-0.620	0.000	0.000	0.000	0.000
156	A	330	GLY	0	0.065	0.018	22.560	0.414	0.414	0.000	0.000	0.000	0.000
157	A	331	ASP	-1	-0.901	-0.942	24.038	-11.684	-11.684	0.000	0.000	0.000	0.000
158	A	332	ARG	1	0.838	0.932	25.560	12.405	12.405	0.000	0.000	0.000	0.000
159	A	333	GLN	0	-0.004	-0.020	28.788	0.053	0.053	0.000	0.000	0.000	0.000
160	A	334	ASP	-1	-0.904	-0.964	31.549	-9.264	-9.264	0.000	0.000	0.000	0.000
161	A	335	LEU	0	-0.066	-0.002	25.878	-0.139	-0.139	0.000	0.000	0.000	0.000
162	A	336	GLU	-1	-0.877	-0.925	29.249	-10.153	-10.153	0.000	0.000	0.000	0.000
163	A	337	GLU	-1	-0.872	-0.949	24.631	-13.161	-13.161	0.000	0.000	0.000	0.000
164	A	338	PRO	0	0.056	0.035	24.202	-0.764	-0.764	0.000	0.000	0.000	0.000
165	A	339	THR	0	-0.007	-0.012	22.952	-0.718	-0.718	0.000	0.000	0.000	0.000
166	A	340	LYS	1	0.740	0.864	20.060	13.326	13.326	0.000	0.000	0.000	0.000
167	A	341	VAL	0	0.014	0.009	19.111	-1.120	-1.120	0.000	0.000	0.000	0.000
168	A	342	ASP	-1	-0.854	-0.935	19.085	-15.186	-15.186	0.000	0.000	0.000	0.000
169	A	343	LYS	1	0.895	0.939	15.902	15.624	15.624	0.000	0.000	0.000	0.000
170	A	344	LEU	0	-0.030	0.003	14.506	-1.657	-1.657	0.000	0.000	0.000	0.000
171	A	345	GLN	0	0.037	0.001	14.634	-1.071	-1.071	0.000	0.000	0.000	0.000
172	A	346	GLU	-1	-0.970	-0.975	12.911	-22.260	-22.260	0.000	0.000	0.000	0.000
173	A	347	PRO	0	0.001	-0.010	9.213	-1.205	-1.205	0.000	0.000	0.000	0.000
174	A	348	LEU	0	0.008	0.008	10.018	-2.224	-2.224	0.000	0.000	0.000	0.000
175	A	349	LEU	0	0.022	0.009	12.456	0.088	0.088	0.000	0.000	0.000	0.000
176	A	350	GLU	-1	-0.917	-0.957	8.592	-32.129	-32.129	0.000	0.000	0.000	0.000
177	A	351	ALA	0	0.002	0.004	7.935	-1.162	-1.162	0.000	0.000	0.000	0.000
178	A	352	LEU	0	-0.004	0.004	8.933	0.373	0.373	0.000	0.000	0.000	0.000
179	A	353	LYS	1	0.913	0.941	11.548	21.164	21.164	0.000	0.000	0.000	0.000
180	A	354	ILE	0	-0.008	-0.002	6.188	1.906	1.906	0.000	0.000	0.000	0.000
181	A	355	TYR	0	-0.062	-0.073	9.626	0.515	0.515	0.000	0.000	0.000	0.000
182	A	356	ILE	0	0.006	-0.004	10.695	1.635	1.635	0.000	0.000	0.000	0.000
183	A	357	ARG	1	0.911	0.948	12.817	19.832	19.832	0.000	0.000	0.000	0.000
184	A	358	LYS	1	0.890	0.993	9.244	26.306	26.306	0.000	0.000	0.000	0.000
185	A	359	ARG	1	0.875	0.924	12.354	17.654	17.654	0.000	0.000	0.000	0.000
186	A	360	ARG	1	1.002	1.012	15.676	14.706	14.706	0.000	0.000	0.000	0.000
187	A	361	PRO	0	-0.047	-0.022	16.774	0.639	0.639	0.000	0.000	0.000	0.000
188	A	362	SER	0	0.024	0.029	16.008	0.199	0.199	0.000	0.000	0.000	0.000
189	A	363	LYS	1	0.954	0.957	17.888	13.555	13.555	0.000	0.000	0.000	0.000
190	A	364	PRO	0	-0.020	-0.013	20.887	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	365	HIS	0	0.042	0.024	21.034	-0.789	-0.789	0.000	0.000	0.000	0.000
192	A	366	MET	0	-0.008	-0.007	19.694	0.585	0.585	0.000	0.000	0.000	0.000
193	A	367	PHE	0	0.060	0.032	15.071	0.360	0.360	0.000	0.000	0.000	0.000
194	A	368	PRO	0	0.025	0.011	18.566	0.023	0.023	0.000	0.000	0.000	0.000
195	A	369	LYS	1	0.937	0.965	21.537	12.501	12.501	0.000	0.000	0.000	0.000
196	A	370	ILE	0	0.074	0.033	18.702	0.445	0.445	0.000	0.000	0.000	0.000
197	A	371	LEU	0	0.023	0.011	17.581	0.232	0.232	0.000	0.000	0.000	0.000
198	A	372	MET	0	-0.034	-0.018	21.556	0.551	0.551	0.000	0.000	0.000	0.000
199	A	373	LYS	1	0.875	0.944	24.134	11.706	11.706	0.000	0.000	0.000	0.000
200	A	374	ILE	0	0.059	0.034	20.756	0.326	0.326	0.000	0.000	0.000	0.000
201	A	375	THR	0	-0.023	-0.011	25.332	0.323	0.323	0.000	0.000	0.000	0.000
202	A	376	ASP	-1	-0.838	-0.917	28.509	-10.336	-10.336	0.000	0.000	0.000	0.000
203	A	377	LEU	0	-0.029	-0.008	25.823	0.404	0.404	0.000	0.000	0.000	0.000
204	A	378	ARG	1	0.985	1.002	28.835	10.402	10.402	0.000	0.000	0.000	0.000
205	A	379	SER	0	-0.076	-0.054	30.554	0.429	0.429	0.000	0.000	0.000	0.000
206	A	380	ILE	0	-0.050	-0.022	31.971	0.384	0.384	0.000	0.000	0.000	0.000
207	A	381	SER	0	-0.004	-0.024	30.842	0.398	0.398	0.000	0.000	0.000	0.000
208	A	382	ALA	0	0.034	0.023	33.671	0.227	0.227	0.000	0.000	0.000	0.000
209	A	383	LYS	1	0.910	0.956	36.000	8.454	8.454	0.000	0.000	0.000	0.000
210	A	384	GLY	0	0.015	0.009	37.240	0.221	0.221	0.000	0.000	0.000	0.000
211	A	385	ALA	0	0.043	0.025	38.357	0.153	0.153	0.000	0.000	0.000	0.000
212	A	386	GLU	-1	-0.911	-0.954	40.379	-6.968	-6.968	0.000	0.000	0.000	0.000
213	A	387	ARG	1	0.815	0.916	41.064	7.368	7.368	0.000	0.000	0.000	0.000
214	A	388	VAL	0	0.036	0.011	39.464	0.147	0.147	0.000	0.000	0.000	0.000
215	A	389	ILE	0	0.006	0.009	42.693	0.152	0.152	0.000	0.000	0.000	0.000
216	A	390	THR	0	-0.061	-0.047	45.800	0.206	0.206	0.000	0.000	0.000	0.000
217	A	391	LEU	0	-0.032	-0.017	42.547	0.132	0.132	0.000	0.000	0.000	0.000
218	A	392	LYS	1	0.889	0.943	44.128	7.314	7.314	0.000	0.000	0.000	0.000
219	A	393	MET	0	-0.036	0.002	47.904	0.149	0.149	0.000	0.000	0.000	0.000
220	A	394	GLU	-1	-0.840	-0.903	48.640	-6.452	-6.452	0.000	0.000	0.000	0.000
221	A	395	ILE	0	-0.038	-0.013	46.421	0.085	0.085	0.000	0.000	0.000	0.000
222	A	396	PRO	0	-0.006	-0.002	50.395	0.048	0.048	0.000	0.000	0.000	0.000
223	A	397	GLY	0	0.007	0.011	50.304	0.088	0.088	0.000	0.000	0.000	0.000
224	A	398	SER	0	-0.010	-0.008	47.299	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	399	MET	0	-0.001	0.003	42.172	-0.094	-0.094	0.000	0.000	0.000	0.000
226	A	400	PRO	0	0.039	0.013	40.584	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	401	PRO	0	0.039	0.016	40.426	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	402	LEU	0	0.011	0.004	34.279	-0.097	-0.097	0.000	0.000	0.000	0.000
229	A	403	ILE	0	-0.009	-0.004	36.226	-0.204	-0.204	0.000	0.000	0.000	0.000
230	A	404	GLN	0	-0.070	-0.042	37.981	0.082	0.082	0.000	0.000	0.000	0.000
231	A	405	GLU	-1	-0.803	-0.906	36.166	-8.734	-8.734	0.000	0.000	0.000	0.000
232	A	406	MET	0	-0.070	-0.017	32.864	-0.238	-0.238	0.000	0.000	0.000	0.000
233	A	407	LEU	0	-0.030	-0.026	35.067	-0.140	-0.140	0.000	0.000	0.000	0.000
234	A	408	GLU	-1	-0.934	-0.939	37.836	-7.523	-7.523	0.000	0.000	0.000	0.000
235	A	409	ASN	-1	-0.946	-0.964	35.581	-8.587	-8.587	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:175:ALA)