FMO DATABASE

FMODB ID: V5Q31

Calculation Name: 2ETA-A-Xray372

Preferred Name: Transient receptor potential cation channel subfamily V member 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2ETA

Chain ID: A

ChEMBL ID: CHEMBL2863

UniProt ID: Q9WUD2

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3056613.609575
FMO2-HF: Nuclear repulsion	2959419.606884
FMO2-HF: Total energy	-97194.002691
FMO2-MP2: Total energy	-97473.00379

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:75:PHE)

Summations of interaction energy for fragment #1(A:75:PHE)

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.
-34.905	-15.768	16.887	-9.394	-26.632	-0.015

Interaction energy analysis for fragmet #1(A:75:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.002

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	77	ARG	1	0.907	0.937	3.766	-0.361	1.733	-0.004	-1.051	-1.039	0.004
4	A	78	ASP	-1	-0.871	-0.929	6.201	-0.243	-0.243	0.000	0.000	0.000	0.000
5	A	79	ARG	1	0.917	0.971	2.482	-16.228	-12.694	6.872	-2.762	-7.644	0.022
6	A	80	LEU	0	0.015	0.008	3.101	-1.195	0.127	0.088	-0.345	-1.065	0.000
7	A	81	PHE	0	0.017	0.001	3.925	0.019	0.197	0.004	-0.027	-0.155	0.000
8	A	82	SER	0	0.018	0.024	7.447	0.056	0.056	0.000	0.000	0.000	0.000
9	A	83	VAL	0	0.000	0.000	3.217	-0.349	0.074	0.019	-0.074	-0.368	0.000
10	A	84	VAL	0	-0.006	-0.018	5.968	0.007	0.007	0.000	0.000	0.000	0.000
11	A	85	SER	0	-0.155	-0.089	8.067	0.038	0.038	0.000	0.000	0.000	0.000
12	A	86	ARG	1	0.785	0.857	7.281	-0.393	-0.393	0.000	0.000	0.000	0.000
13	A	87	GLY	0	-0.008	0.011	10.299	0.014	0.014	0.000	0.000	0.000	0.000
14	A	88	VAL	0	-0.011	0.000	7.557	0.022	0.022	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.032	-0.003	7.147	-0.137	-0.137	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.830	-0.922	6.361	-0.318	-0.318	0.000	0.000	0.000	0.000
17	A	91	GLU	-1	-0.818	-0.862	4.569	0.399	0.588	-0.001	-0.049	-0.139	0.000
18	A	92	LEU	0	-0.047	-0.030	2.385	-4.950	-2.523	2.757	-1.914	-3.270	-0.019
19	A	93	THR	0	-0.013	-0.016	2.897	0.887	1.154	0.467	0.339	-1.074	-0.004
20	A	94	GLY	0	0.018	0.007	2.516	-5.213	-2.682	1.698	-1.773	-2.456	-0.025
21	A	95	LEU	0	-0.059	-0.026	2.874	-3.699	0.105	4.519	-1.945	-6.378	0.012
22	A	96	LEU	0	0.044	0.013	3.578	-0.251	-1.178	0.163	1.363	-0.599	0.002
23	A	97	GLU	-1	-0.862	-0.933	5.996	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	98	TYR	0	0.001	0.002	3.292	-2.828	-0.897	0.150	-0.655	-1.426	-0.006
25	A	99	LEU	0	-0.016	-0.002	5.221	-0.539	-0.421	-0.001	-0.002	-0.116	0.000
26	A	100	ARG	1	0.913	0.942	6.991	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	101	TRP	0	-0.068	-0.018	8.582	0.021	0.021	0.000	0.000	0.000	0.000
28	A	102	ASN	0	-0.051	-0.038	6.695	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	103	SER	0	-0.035	0.004	9.848	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	104	LYS	1	0.835	0.920	6.613	1.491	1.491	0.000	0.000	0.000	0.000
31	A	105	TYR	0	0.034	0.009	9.645	0.115	0.115	0.000	0.000	0.000	0.000
32	A	106	LEU	0	0.003	-0.005	6.132	-0.155	-0.155	0.000	0.000	0.000	0.000
33	A	107	THR	0	0.002	0.010	8.833	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	108	ASP	-1	-0.860	-0.917	9.721	-0.598	-0.598	0.000	0.000	0.000	0.000
35	A	109	SER	0	-0.001	-0.024	10.792	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	110	ALA	0	-0.022	-0.005	8.238	0.028	0.028	0.000	0.000	0.000	0.000
37	A	111	TYR	0	-0.044	-0.027	2.903	-0.290	0.956	0.156	-0.499	-0.903	-0.001
38	A	112	THR	0	-0.038	0.009	7.927	0.201	0.201	0.000	0.000	0.000	0.000
39	A	113	GLU	-1	-0.846	-0.884	11.511	-0.330	-0.330	0.000	0.000	0.000	0.000
40	A	114	GLY	0	0.003	-0.008	13.729	0.036	0.036	0.000	0.000	0.000	0.000
41	A	115	SER	0	-0.001	0.003	16.004	0.015	0.015	0.000	0.000	0.000	0.000
42	A	116	THR	0	0.006	-0.037	17.475	0.011	0.011	0.000	0.000	0.000	0.000
43	A	117	GLY	0	0.074	0.039	15.929	0.022	0.022	0.000	0.000	0.000	0.000
44	A	118	LYS	1	0.811	0.897	14.161	0.239	0.239	0.000	0.000	0.000	0.000
45	A	119	THR	0	0.106	0.017	11.921	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	120	CYS	0	0.008	0.001	7.588	0.025	0.025	0.000	0.000	0.000	0.000
47	A	121	LEU	0	0.080	0.040	9.839	0.040	0.040	0.000	0.000	0.000	0.000
48	A	122	MET	0	0.009	0.032	12.650	0.012	0.012	0.000	0.000	0.000	0.000
49	A	123	LYS	1	0.936	0.978	10.919	0.166	0.166	0.000	0.000	0.000	0.000
50	A	124	ALA	0	0.020	0.008	11.406	0.027	0.027	0.000	0.000	0.000	0.000
51	A	125	VAL	0	-0.009	0.000	12.897	0.019	0.019	0.000	0.000	0.000	0.000
52	A	126	LEU	0	0.008	0.003	16.201	0.012	0.012	0.000	0.000	0.000	0.000
53	A	127	ASN	0	-0.112	-0.057	14.198	0.025	0.025	0.000	0.000	0.000	0.000
54	A	128	LEU	0	-0.036	-0.007	15.834	0.004	0.004	0.000	0.000	0.000	0.000
55	A	129	GLN	0	0.027	0.002	15.989	0.005	0.005	0.000	0.000	0.000	0.000
56	A	130	ASP	-1	-0.870	-0.927	19.469	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	131	GLY	0	-0.035	-0.015	22.299	0.000	0.000	0.000	0.000	0.000	0.000
58	A	132	VAL	0	0.023	0.011	18.372	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	133	ASN	0	0.065	0.010	12.354	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	134	ALA	0	0.022	0.019	13.003	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	135	CYS	0	-0.005	0.024	8.534	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	136	ILE	0	-0.016	-0.004	10.338	0.014	0.014	0.000	0.000	0.000	0.000
63	A	137	MET	0	0.049	0.025	13.010	0.003	0.003	0.000	0.000	0.000	0.000
64	A	138	PRO	0	0.007	0.004	9.224	0.009	0.009	0.000	0.000	0.000	0.000
65	A	139	LEU	0	0.007	0.003	6.900	0.048	0.048	0.000	0.000	0.000	0.000
66	A	140	LEU	0	0.010	0.012	10.159	0.013	0.013	0.000	0.000	0.000	0.000
67	A	141	GLN	0	-0.036	-0.029	12.334	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	142	ILE	0	-0.011	-0.009	6.412	0.014	0.014	0.000	0.000	0.000	0.000
69	A	143	ASP	-1	-0.760	-0.871	10.662	-0.162	-0.162	0.000	0.000	0.000	0.000
70	A	144	LYS	1	0.888	0.940	12.434	0.011	0.011	0.000	0.000	0.000	0.000
71	A	145	ASP	-1	-0.792	-0.876	12.536	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	146	SER	0	-0.090	-0.052	10.624	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	147	GLY	0	-0.036	-0.023	12.399	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	148	ASN	0	-0.040	-0.038	13.282	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	149	PRO	0	-0.009	0.002	15.251	0.017	0.017	0.000	0.000	0.000	0.000
76	A	150	LYS	1	0.890	0.944	16.863	0.288	0.288	0.000	0.000	0.000	0.000
77	A	151	PRO	0	0.038	0.019	16.446	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	152	LEU	0	0.016	-0.016	11.106	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.083	-0.036	14.880	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	154	ASN	0	0.009	0.007	17.806	0.005	0.005	0.000	0.000	0.000	0.000
81	A	155	ALA	0	-0.029	0.001	15.970	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	156	GLN	0	-0.050	-0.036	17.985	0.012	0.012	0.000	0.000	0.000	0.000
83	A	157	CYS	0	-0.082	-0.029	19.322	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	158	THR	0	0.023	-0.006	19.283	0.007	0.007	0.000	0.000	0.000	0.000
85	A	159	ASP	-1	-0.834	-0.912	21.660	-0.163	-0.163	0.000	0.000	0.000	0.000
86	A	160	GLU	-1	-0.813	-0.914	23.373	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	161	PHE	0	-0.074	-0.025	25.528	0.012	0.012	0.000	0.000	0.000	0.000
88	A	162	TYR	0	0.000	-0.021	22.660	0.012	0.012	0.000	0.000	0.000	0.000
89	A	163	GLN	0	-0.001	0.017	23.929	0.003	0.003	0.000	0.000	0.000	0.000
90	A	164	GLY	0	0.039	0.014	23.786	0.012	0.012	0.000	0.000	0.000	0.000
91	A	165	HIS	0	-0.071	-0.048	21.966	0.001	0.001	0.000	0.000	0.000	0.000
92	A	166	SER	0	0.078	0.025	20.414	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	167	ALA	0	0.012	-0.019	17.288	0.006	0.006	0.000	0.000	0.000	0.000
94	A	168	LEU	0	0.047	0.025	19.296	0.010	0.010	0.000	0.000	0.000	0.000
95	A	169	HIS	0	0.065	0.057	22.615	0.002	0.002	0.000	0.000	0.000	0.000
96	A	170	ILE	0	-0.002	0.014	18.706	0.005	0.005	0.000	0.000	0.000	0.000
97	A	171	ALA	0	0.017	-0.003	21.000	0.008	0.008	0.000	0.000	0.000	0.000
98	A	172	ILE	0	-0.021	-0.001	22.407	0.008	0.008	0.000	0.000	0.000	0.000
99	A	173	GLU	-1	-0.844	-0.909	24.477	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	174	LYS	1	0.784	0.902	20.034	0.066	0.066	0.000	0.000	0.000	0.000
101	A	175	ARG	1	0.823	0.918	24.592	0.043	0.043	0.000	0.000	0.000	0.000
102	A	176	SER	0	-0.021	-0.011	22.266	0.006	0.006	0.000	0.000	0.000	0.000
103	A	177	LEU	0	0.050	0.023	24.519	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	178	GLN	0	-0.029	-0.019	22.776	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	179	CYS	0	0.002	0.004	19.456	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	180	VAL	0	0.023	0.016	21.304	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	181	LYS	1	0.900	0.960	23.785	0.031	0.031	0.000	0.000	0.000	0.000
108	A	182	LEU	0	0.035	0.033	16.924	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	183	LEU	0	-0.012	-0.013	17.578	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	184	VAL	0	0.006	-0.003	20.725	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	185	GLU	-1	-0.966	-0.979	22.813	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	186	ASN	0	-0.096	-0.059	18.936	0.005	0.005	0.000	0.000	0.000	0.000
113	A	187	GLY	0	0.022	0.012	20.329	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	188	ALA	0	-0.029	-0.015	21.901	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	189	ASP	-1	-0.890	-0.931	23.091	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	190	VAL	0	-0.045	-0.038	25.872	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	191	HIS	0	-0.041	-0.022	28.333	0.008	0.008	0.000	0.000	0.000	0.000
118	A	192	LEU	0	0.011	0.021	23.153	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	193	ARG	1	0.870	0.901	27.370	0.083	0.083	0.000	0.000	0.000	0.000
120	A	194	ALA	0	-0.029	0.004	26.403	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	195	CYS	0	0.012	-0.010	27.793	0.006	0.006	0.000	0.000	0.000	0.000
122	A	196	GLY	0	0.028	0.036	27.948	0.000	0.000	0.000	0.000	0.000	0.000
123	A	197	ARG	1	0.867	0.891	28.931	0.102	0.102	0.000	0.000	0.000	0.000
124	A	198	PHE	0	-0.067	-0.036	26.064	0.008	0.008	0.000	0.000	0.000	0.000
125	A	199	PHE	0	0.006	0.013	26.025	0.005	0.005	0.000	0.000	0.000	0.000
126	A	200	GLN	0	0.023	0.009	31.684	0.006	0.006	0.000	0.000	0.000	0.000
127	A	201	LYS	1	0.804	0.914	32.164	0.072	0.072	0.000	0.000	0.000	0.000
128	A	202	HIS	0	0.050	0.016	36.543	0.001	0.001	0.000	0.000	0.000	0.000
129	A	203	GLN	0	0.074	0.042	38.724	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	204	GLY	0	-0.004	-0.002	36.283	0.002	0.002	0.000	0.000	0.000	0.000
131	A	205	THR	0	-0.017	-0.023	32.716	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	206	CYS	0	-0.087	-0.044	29.677	0.000	0.000	0.000	0.000	0.000	0.000
133	A	207	PHE	0	-0.024	0.007	31.446	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	208	TYR	0	-0.009	-0.016	32.927	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	209	PHE	0	0.031	-0.003	28.562	0.004	0.004	0.000	0.000	0.000	0.000
136	A	210	GLY	0	0.050	0.015	34.695	0.002	0.002	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.831	-0.898	31.044	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	212	LEU	0	0.025	0.048	30.229	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	213	PRO	0	-0.005	0.000	27.268	0.004	0.004	0.000	0.000	0.000	0.000
140	A	214	LEU	0	0.061	0.025	29.645	0.003	0.003	0.000	0.000	0.000	0.000
141	A	215	SER	0	0.038	0.013	32.915	0.004	0.004	0.000	0.000	0.000	0.000
142	A	216	LEU	0	0.031	0.037	27.754	0.003	0.003	0.000	0.000	0.000	0.000
143	A	217	ALA	0	0.015	0.019	30.853	0.003	0.003	0.000	0.000	0.000	0.000
144	A	218	ALA	0	0.016	0.005	32.295	0.004	0.004	0.000	0.000	0.000	0.000
145	A	219	CYS	0	-0.032	-0.010	34.974	0.003	0.003	0.000	0.000	0.000	0.000
146	A	220	THR	0	-0.087	-0.035	31.545	0.003	0.003	0.000	0.000	0.000	0.000
147	A	221	LYS	1	0.905	0.940	34.470	0.034	0.034	0.000	0.000	0.000	0.000
148	A	222	GLN	0	-0.049	-0.044	29.065	0.003	0.003	0.000	0.000	0.000	0.000
149	A	223	TRP	0	0.054	0.018	33.820	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	224	ASP	-1	-0.852	-0.921	30.796	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	225	VAL	0	-0.001	-0.008	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	226	VAL	0	-0.002	0.001	31.066	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	227	THR	0	0.003	-0.012	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	228	TYR	0	0.026	0.011	26.741	0.001	0.001	0.000	0.000	0.000	0.000
155	A	229	LEU	0	-0.008	-0.023	28.216	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	230	LEU	0	-0.025	-0.003	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.791	-0.854	34.716	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	232	ASN	0	-0.081	-0.017	29.909	0.000	0.000	0.000	0.000	0.000	0.000
159	A	233	PRO	0	0.000	-0.012	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	234	HIS	0	-0.034	-0.006	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	235	GLN	0	0.027	-0.016	27.969	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	236	PRO	0	0.015	0.042	30.290	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	237	ALA	0	0.002	-0.023	32.161	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	238	SER	0	0.022	0.004	33.689	0.004	0.004	0.000	0.000	0.000	0.000
165	A	239	LEU	0	-0.013	-0.020	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	240	GLU	-1	-0.938	-0.971	39.440	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	241	ALA	0	-0.051	-0.008	35.411	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	242	THR	0	0.004	0.000	37.327	0.000	0.000	0.000	0.000	0.000	0.000
169	A	243	ASP	-1	-0.702	-0.819	34.792	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	244	SER	0	-0.114	-0.093	34.119	0.002	0.002	0.000	0.000	0.000	0.000
171	A	245	LEU	0	-0.017	-0.014	36.160	0.001	0.001	0.000	0.000	0.000	0.000
172	A	246	GLY	0	-0.001	-0.010	38.956	0.004	0.004	0.000	0.000	0.000	0.000
173	A	247	ASN	0	-0.046	-0.031	39.254	0.005	0.005	0.000	0.000	0.000	0.000
174	A	248	THR	0	0.063	0.015	38.655	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	249	VAL	0	0.027	0.003	37.598	0.000	0.000	0.000	0.000	0.000	0.000
176	A	250	LEU	0	0.039	0.017	39.069	0.001	0.001	0.000	0.000	0.000	0.000
177	A	251	HIS	0	0.015	0.034	41.771	0.000	0.000	0.000	0.000	0.000	0.000
178	A	252	ALA	0	-0.003	-0.001	37.651	0.000	0.000	0.000	0.000	0.000	0.000
179	A	253	LEU	0	0.028	0.002	39.169	0.001	0.001	0.000	0.000	0.000	0.000
180	A	254	VAL	0	-0.022	0.006	41.516	0.002	0.002	0.000	0.000	0.000	0.000
181	A	255	MET	0	-0.060	-0.023	40.536	0.002	0.002	0.000	0.000	0.000	0.000
182	A	256	ILE	0	-0.043	-0.019	37.481	0.000	0.000	0.000	0.000	0.000	0.000
183	A	257	ALA	0	-0.029	0.010	40.899	0.002	0.002	0.000	0.000	0.000	0.000
184	A	258	ASP	-1	-0.811	-0.860	43.785	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	259	ASN	0	-0.064	-0.069	45.833	0.000	0.000	0.000	0.000	0.000	0.000
186	A	260	SER	0	0.016	0.007	46.130	0.001	0.001	0.000	0.000	0.000	0.000
187	A	261	PRO	0	0.055	0.020	48.599	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.910	-0.955	46.706	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	263	ASN	0	-0.023	-0.026	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	264	SER	0	0.016	-0.004	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	265	ALA	0	0.026	0.020	47.192	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.014	-0.015	42.336	0.000	0.000	0.000	0.000	0.000	0.000
193	A	267	VAL	0	-0.015	-0.009	41.802	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	268	ILE	0	-0.002	0.009	43.703	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	269	HIS	0	0.017	0.014	44.504	0.000	0.000	0.000	0.000	0.000	0.000
196	A	270	MET	0	-0.052	-0.006	37.507	0.000	0.000	0.000	0.000	0.000	0.000
197	A	271	TYR	0	-0.061	-0.066	42.283	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.761	-0.878	44.440	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	273	GLY	0	-0.010	0.006	43.353	0.000	0.000	0.000	0.000	0.000	0.000
200	A	274	LEU	0	-0.028	-0.025	38.321	0.000	0.000	0.000	0.000	0.000	0.000
201	A	275	LEU	0	0.011	0.009	42.291	0.000	0.000	0.000	0.000	0.000	0.000
202	A	276	GLN	0	-0.050	-0.012	45.687	0.000	0.000	0.000	0.000	0.000	0.000
203	A	277	MET	0	-0.065	-0.047	39.994	0.000	0.000	0.000	0.000	0.000	0.000
204	A	278	GLY	0	0.083	0.034	43.568	0.000	0.000	0.000	0.000	0.000	0.000
205	A	279	ALA	0	-0.014	0.008	44.395	0.000	0.000	0.000	0.000	0.000	0.000
206	A	280	ARG	1	0.746	0.832	40.738	0.029	0.029	0.000	0.000	0.000	0.000
207	A	281	LEU	0	-0.049	-0.023	39.364	0.000	0.000	0.000	0.000	0.000	0.000
208	A	282	CYS	0	-0.044	-0.018	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	283	PRO	0	0.006	0.002	44.934	0.000	0.000	0.000	0.000	0.000	0.000
210	A	284	THR	0	-0.019	-0.009	48.565	0.001	0.001	0.000	0.000	0.000	0.000
211	A	285	VAL	0	-0.032	-0.006	45.318	0.000	0.000	0.000	0.000	0.000	0.000
212	A	286	GLN	0	0.046	0.028	48.397	0.000	0.000	0.000	0.000	0.000	0.000
213	A	287	LEU	0	0.041	0.003	43.272	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	288	GLU	-1	-0.783	-0.864	46.578	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	289	GLU	-1	-0.908	-0.961	48.878	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	290	ILE	0	-0.033	0.004	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	291	SER	0	-0.055	-0.047	46.964	0.001	0.001	0.000	0.000	0.000	0.000
218	A	292	ASN	0	-0.040	-0.032	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	293	HIS	0	0.062	0.043	39.263	0.004	0.004	0.000	0.000	0.000	0.000
220	A	294	GLN	0	-0.096	-0.048	44.655	0.002	0.002	0.000	0.000	0.000	0.000
221	A	295	GLY	0	0.005	0.008	47.376	0.002	0.002	0.000	0.000	0.000	0.000
222	A	296	LEU	0	-0.081	-0.041	47.470	0.002	0.002	0.000	0.000	0.000	0.000
223	A	297	THR	0	0.072	0.040	47.470	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	298	PRO	0	0.063	0.028	45.804	0.000	0.000	0.000	0.000	0.000	0.000
225	A	299	LEU	0	0.061	0.045	47.878	0.000	0.000	0.000	0.000	0.000	0.000
226	A	300	LYS	1	0.972	0.971	51.359	0.033	0.033	0.000	0.000	0.000	0.000
227	A	301	LEU	0	-0.021	0.000	44.142	0.000	0.000	0.000	0.000	0.000	0.000
228	A	302	ALA	0	0.024	0.002	48.858	0.000	0.000	0.000	0.000	0.000	0.000
229	A	303	ALA	0	-0.053	-0.024	49.881	0.001	0.001	0.000	0.000	0.000	0.000
230	A	304	LYS	1	0.838	0.921	46.753	0.041	0.041	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.872	-0.935	46.058	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	306	GLY	0	0.002	0.018	49.178	0.000	0.000	0.000	0.000	0.000	0.000
233	A	307	LYS	1	0.788	0.900	44.472	0.037	0.037	0.000	0.000	0.000	0.000
234	A	308	ILE	0	0.041	0.008	50.612	0.000	0.000	0.000	0.000	0.000	0.000
235	A	309	GLU	-1	-0.809	-0.894	51.325	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	310	ILE	0	0.029	0.009	46.952	0.000	0.000	0.000	0.000	0.000	0.000
237	A	311	PHE	0	-0.016	-0.003	50.451	0.000	0.000	0.000	0.000	0.000	0.000
238	A	312	ARG	1	0.834	0.893	53.040	0.021	0.021	0.000	0.000	0.000	0.000
239	A	313	HIS	0	-0.041	-0.025	50.315	0.001	0.001	0.000	0.000	0.000	0.000
240	A	314	ILE	0	0.012	-0.012	48.505	0.000	0.000	0.000	0.000	0.000	0.000
241	A	315	LEU	0	0.002	0.010	52.634	0.000	0.000	0.000	0.000	0.000	0.000
242	A	316	GLN	0	-0.105	-0.058	54.148	0.001	0.001	0.000	0.000	0.000	0.000
243	A	317	ARG	1	0.779	0.876	50.098	0.027	0.027	0.000	0.000	0.000	0.000
244	A	318	GLU	-1	-0.947	-0.958	55.060	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	319	PHE	0	-0.095	-0.037	57.300	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:PHE)