FMO DATABASE

FMODB ID: 17N1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3067545.250084
FMO2-HF: Nuclear repulsion	2970350.590316
FMO2-HF: Total energy	-97194.659768
FMO2-MP2: Total energy	-97473.651889

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.
-50.053	-41.956	40.787	-13.874	-35.012	0.02

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 : 0.029 / q_NPA : 0.028

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	0.857	0.898	3.130	-0.586	1.553	0.168	-1.079	-1.228	-0.001
4	A	78	ASP	-1	-0.838	-0.896	5.905	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	79	ARG	1	0.879	0.929	2.099	-33.293	-38.397	25.155	-6.939	-13.112	0.067
6	A	80	LEU	0	-0.004	0.006	3.024	-0.619	0.321	0.057	-0.169	-0.828	0.000
7	A	81	PHE	0	0.010	-0.019	4.325	-0.050	0.070	0.000	-0.020	-0.099	0.000
8	A	82	SER	0	0.005	0.018	7.916	0.010	0.010	0.000	0.000	0.000	0.000
9	A	83	VAL	0	0.007	0.003	3.707	-0.287	-0.030	0.001	-0.032	-0.226	0.000
10	A	84	VAL	0	0.008	-0.003	6.501	-0.098	-0.098	0.000	0.000	0.000	0.000
11	A	85	SER	0	-0.134	-0.071	8.597	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	86	ARG	1	0.787	0.853	7.671	-0.915	-0.915	0.000	0.000	0.000	0.000
13	A	87	GLY	0	0.013	0.020	10.663	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	88	VAL	0	-0.008	0.000	7.946	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.022	-0.014	7.028	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.836	-0.920	6.390	-0.265	-0.265	0.000	0.000	0.000	0.000
17	A	91	GLU	-1	-0.820	-0.871	4.486	1.037	1.240	-0.001	-0.054	-0.149	0.000
18	A	92	LEU	0	-0.048	-0.029	2.300	-4.421	-2.139	3.879	-2.248	-3.913	-0.021
19	A	93	THR	0	-0.022	-0.022	2.774	0.950	1.202	0.916	0.227	-1.397	-0.005
20	A	94	GLY	0	0.028	0.009	2.434	-5.229	-3.188	2.758	-1.870	-2.929	-0.027
21	A	95	LEU	0	-0.039	-0.009	2.640	-2.820	-0.064	7.394	-1.883	-8.267	0.008
22	A	96	LEU	0	0.034	0.014	3.669	-0.868	-1.588	0.158	1.229	-0.667	0.002
23	A	97	GLU	-1	-0.857	-0.934	5.568	-0.343	-0.343	0.000	0.000	0.000	0.000
24	A	98	TYR	0	0.004	0.005	3.271	-1.918	-0.640	0.074	-0.329	-1.023	-0.002
25	A	99	LEU	0	-0.027	-0.014	5.264	-0.468	-0.343	-0.001	-0.002	-0.122	0.000
26	A	100	ARG	1	0.895	0.930	7.380	0.007	0.007	0.000	0.000	0.000	0.000
27	A	101	TRP	0	-0.051	-0.013	8.316	0.018	0.018	0.000	0.000	0.000	0.000
28	A	102	ASN	0	-0.050	-0.032	6.842	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	103	SER	0	-0.037	0.000	9.709	0.004	0.004	0.000	0.000	0.000	0.000
30	A	104	LYS	1	0.836	0.924	7.342	1.354	1.354	0.000	0.000	0.000	0.000
31	A	105	TYR	0	0.027	0.015	9.648	0.097	0.097	0.000	0.000	0.000	0.000
32	A	106	LEU	0	-0.027	-0.021	6.101	-0.164	-0.164	0.000	0.000	0.000	0.000
33	A	107	THR	0	0.017	0.014	9.065	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	108	ASP	-1	-0.792	-0.883	10.191	-0.498	-0.498	0.000	0.000	0.000	0.000
35	A	109	SER	0	0.006	-0.012	10.959	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	110	ALA	0	-0.030	-0.009	8.218	0.020	0.020	0.000	0.000	0.000	0.000
37	A	111	TYR	0	-0.043	-0.032	2.721	-0.533	0.995	0.229	-0.705	-1.052	-0.001
38	A	112	THR	0	-0.003	-0.003	7.998	0.220	0.220	0.000	0.000	0.000	0.000
39	A	113	GLU	-1	-0.831	-0.878	11.598	-0.276	-0.276	0.000	0.000	0.000	0.000
40	A	114	GLY	0	-0.017	-0.016	14.062	0.044	0.044	0.000	0.000	0.000	0.000
41	A	115	SER	0	0.004	0.009	16.142	0.014	0.014	0.000	0.000	0.000	0.000
42	A	116	THR	0	0.013	-0.030	18.045	0.020	0.020	0.000	0.000	0.000	0.000
43	A	117	GLY	0	0.054	0.048	16.630	0.021	0.021	0.000	0.000	0.000	0.000
44	A	118	LYS	1	0.821	0.896	14.479	0.178	0.178	0.000	0.000	0.000	0.000
45	A	119	THR	0	0.091	0.028	12.014	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	120	CYS	0	0.002	0.005	7.517	0.042	0.042	0.000	0.000	0.000	0.000
47	A	121	LEU	0	0.073	0.034	9.822	0.055	0.055	0.000	0.000	0.000	0.000
48	A	122	MET	0	0.022	0.028	12.555	0.017	0.017	0.000	0.000	0.000	0.000
49	A	123	LYS	1	0.918	0.974	10.908	0.054	0.054	0.000	0.000	0.000	0.000
50	A	124	ALA	0	0.034	0.009	11.519	0.036	0.036	0.000	0.000	0.000	0.000
51	A	125	VAL	0	-0.015	-0.001	13.117	0.021	0.021	0.000	0.000	0.000	0.000
52	A	126	LEU	0	0.024	0.007	16.484	0.012	0.012	0.000	0.000	0.000	0.000
53	A	127	ASN	0	-0.099	-0.048	14.265	0.034	0.034	0.000	0.000	0.000	0.000
54	A	128	LEU	0	-0.035	0.002	15.944	0.012	0.012	0.000	0.000	0.000	0.000
55	A	129	GLN	0	0.040	0.016	16.125	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	130	ASP	-1	-0.877	-0.936	19.969	0.029	0.029	0.000	0.000	0.000	0.000
57	A	131	GLY	0	-0.001	0.006	22.070	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	132	VAL	0	0.024	0.012	18.174	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	133	ASN	0	0.024	-0.014	12.194	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	134	ALA	0	0.026	0.017	12.620	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	135	CYS	0	-0.019	0.022	8.422	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	136	ILE	0	0.008	0.005	10.098	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	137	MET	0	0.036	0.028	12.747	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	138	PRO	0	0.005	-0.002	8.967	0.002	0.002	0.000	0.000	0.000	0.000
65	A	139	LEU	0	0.020	0.002	6.778	0.039	0.039	0.000	0.000	0.000	0.000
66	A	140	LEU	0	0.001	0.010	9.860	0.005	0.005	0.000	0.000	0.000	0.000
67	A	141	GLN	0	-0.005	-0.004	12.369	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	142	ILE	0	0.005	-0.002	6.395	0.006	0.006	0.000	0.000	0.000	0.000
69	A	143	ASP	-1	-0.777	-0.881	10.577	-0.193	-0.193	0.000	0.000	0.000	0.000
70	A	144	LYS	1	0.854	0.922	11.976	0.037	0.037	0.000	0.000	0.000	0.000
71	A	145	ASP	-1	-0.789	-0.873	12.613	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	146	SER	0	-0.074	-0.055	10.361	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	147	GLY	0	-0.028	-0.009	12.374	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	148	ASN	0	-0.043	-0.048	13.023	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	149	PRO	0	-0.024	-0.001	14.941	0.019	0.019	0.000	0.000	0.000	0.000
76	A	150	LYS	1	0.829	0.912	14.469	0.356	0.356	0.000	0.000	0.000	0.000
77	A	151	PRO	0	0.038	0.021	16.364	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	152	LEU	0	-0.004	-0.025	11.145	0.000	0.000	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.054	-0.025	14.978	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	154	ASN	0	0.000	0.012	17.773	0.012	0.012	0.000	0.000	0.000	0.000
81	A	155	ALA	0	-0.024	0.002	15.930	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	156	GLN	0	-0.034	-0.039	18.009	0.014	0.014	0.000	0.000	0.000	0.000
83	A	157	CYS	0	-0.075	-0.027	19.494	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	158	THR	0	0.009	-0.007	19.766	0.004	0.004	0.000	0.000	0.000	0.000
85	A	159	ASP	-1	-0.822	-0.901	22.096	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	160	GLU	-1	-0.803	-0.901	23.902	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	161	PHE	0	-0.068	-0.023	25.684	0.010	0.010	0.000	0.000	0.000	0.000
88	A	162	TYR	0	0.007	-0.013	23.011	0.011	0.011	0.000	0.000	0.000	0.000
89	A	163	GLN	0	-0.035	-0.003	24.315	0.000	0.000	0.000	0.000	0.000	0.000
90	A	164	GLY	0	0.061	0.024	24.212	0.012	0.012	0.000	0.000	0.000	0.000
91	A	165	HIS	0	-0.072	-0.044	22.236	0.000	0.000	0.000	0.000	0.000	0.000
92	A	166	SER	0	0.065	0.005	20.569	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	167	ALA	0	-0.011	-0.019	17.197	0.008	0.008	0.000	0.000	0.000	0.000
94	A	168	LEU	0	0.063	0.029	19.141	0.012	0.012	0.000	0.000	0.000	0.000
95	A	169	HIS	0	0.025	0.044	22.557	0.003	0.003	0.000	0.000	0.000	0.000
96	A	170	ILE	0	0.029	0.017	18.810	0.008	0.008	0.000	0.000	0.000	0.000
97	A	171	ALA	0	0.001	-0.008	21.027	0.010	0.010	0.000	0.000	0.000	0.000
98	A	172	ILE	0	-0.021	0.005	22.421	0.008	0.008	0.000	0.000	0.000	0.000
99	A	173	GLU	-1	-0.847	-0.913	24.364	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	174	LYS	1	0.731	0.863	20.051	0.013	0.013	0.000	0.000	0.000	0.000
101	A	175	ARG	1	0.836	0.930	24.430	0.024	0.024	0.000	0.000	0.000	0.000
102	A	176	SER	0	-0.017	-0.016	22.081	0.005	0.005	0.000	0.000	0.000	0.000
103	A	177	LEU	0	0.061	0.026	24.233	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	178	GLN	0	-0.036	-0.017	22.514	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	179	CYS	0	-0.006	0.002	19.203	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	180	VAL	0	0.012	0.004	21.066	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	181	LYS	1	0.903	0.964	23.741	0.020	0.020	0.000	0.000	0.000	0.000
108	A	182	LEU	0	0.013	0.021	16.631	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	183	LEU	0	0.002	0.002	17.540	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	184	VAL	0	0.024	0.008	20.510	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	185	GLU	-1	-0.863	-0.906	22.676	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	186	ASN	0	-0.093	-0.062	18.554	0.000	0.000	0.000	0.000	0.000	0.000
113	A	187	GLY	0	0.005	0.006	20.300	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	188	ALA	0	-0.042	-0.024	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	189	ASP	-1	-0.856	-0.927	23.146	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	190	VAL	0	-0.035	-0.030	25.923	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	191	HIS	0	-0.060	-0.034	28.385	0.008	0.008	0.000	0.000	0.000	0.000
118	A	192	LEU	0	-0.014	0.005	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	193	ARG	1	0.843	0.912	27.523	0.074	0.074	0.000	0.000	0.000	0.000
120	A	194	ALA	0	-0.039	-0.003	26.439	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	195	CYS	0	0.010	-0.007	27.956	0.005	0.005	0.000	0.000	0.000	0.000
122	A	196	GLY	0	0.015	0.029	28.175	0.002	0.002	0.000	0.000	0.000	0.000
123	A	197	ARG	1	0.867	0.897	29.178	0.085	0.085	0.000	0.000	0.000	0.000
124	A	198	PHE	0	-0.067	-0.036	26.321	0.007	0.007	0.000	0.000	0.000	0.000
125	A	199	PHE	0	0.007	0.014	26.028	0.006	0.006	0.000	0.000	0.000	0.000
126	A	200	GLN	0	-0.013	-0.016	31.729	0.006	0.006	0.000	0.000	0.000	0.000
127	A	201	LYS	1	0.801	0.911	32.121	0.052	0.052	0.000	0.000	0.000	0.000
128	A	202	HIS	0	0.059	0.025	36.524	0.002	0.002	0.000	0.000	0.000	0.000
129	A	203	GLN	0	0.059	0.033	38.553	0.000	0.000	0.000	0.000	0.000	0.000
130	A	204	GLY	0	-0.012	0.002	36.371	0.003	0.003	0.000	0.000	0.000	0.000
131	A	205	THR	0	-0.028	-0.026	32.824	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	206	CYS	0	-0.029	-0.027	29.856	0.001	0.001	0.000	0.000	0.000	0.000
133	A	207	PHE	0	-0.038	0.002	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	208	TYR	0	-0.009	-0.030	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	209	PHE	0	0.023	-0.003	28.673	0.004	0.004	0.000	0.000	0.000	0.000
136	A	210	GLY	0	0.048	0.025	34.720	0.001	0.001	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.752	-0.857	31.330	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	212	LEU	0	0.024	0.016	29.942	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	213	PRO	0	-0.005	0.002	26.913	0.005	0.005	0.000	0.000	0.000	0.000
140	A	214	LEU	0	0.054	0.027	29.332	0.004	0.004	0.000	0.000	0.000	0.000
141	A	215	SER	0	0.027	0.006	32.778	0.004	0.004	0.000	0.000	0.000	0.000
142	A	216	LEU	0	0.029	0.035	27.583	0.004	0.004	0.000	0.000	0.000	0.000
143	A	217	ALA	0	0.022	0.028	30.801	0.004	0.004	0.000	0.000	0.000	0.000
144	A	218	ALA	0	0.018	0.009	32.269	0.004	0.004	0.000	0.000	0.000	0.000
145	A	219	CYS	0	-0.045	-0.011	34.860	0.003	0.003	0.000	0.000	0.000	0.000
146	A	220	THR	0	-0.080	-0.043	31.582	0.003	0.003	0.000	0.000	0.000	0.000
147	A	221	LYS	1	0.924	0.954	34.516	0.023	0.023	0.000	0.000	0.000	0.000
148	A	222	GLN	0	-0.051	-0.042	29.181	0.004	0.004	0.000	0.000	0.000	0.000
149	A	223	TRP	0	0.060	0.025	33.806	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	224	ASP	-1	-0.858	-0.917	30.964	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	225	VAL	0	-0.004	-0.001	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	226	VAL	0	-0.005	-0.003	31.004	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	227	THR	0	-0.009	-0.025	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	228	TYR	0	-0.056	-0.064	27.008	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	229	LEU	0	0.003	-0.009	27.920	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	230	LEU	0	-0.017	-0.002	31.473	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.784	-0.851	34.440	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	232	ASN	0	-0.092	-0.035	29.707	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	233	PRO	0	0.001	-0.012	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	234	HIS	0	-0.033	-0.012	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	235	GLN	0	0.026	-0.003	27.810	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	236	PRO	0	0.015	0.044	29.905	0.000	0.000	0.000	0.000	0.000	0.000
163	A	237	ALA	0	-0.004	-0.024	32.422	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	238	SER	0	-0.019	-0.021	33.919	0.004	0.004	0.000	0.000	0.000	0.000
165	A	239	LEU	0	-0.005	-0.012	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	240	GLU	-1	-0.881	-0.938	39.550	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	241	ALA	0	-0.038	0.001	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	242	THR	0	0.011	-0.002	37.284	0.001	0.001	0.000	0.000	0.000	0.000
169	A	243	ASP	-1	-0.732	-0.843	34.824	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	244	SER	0	-0.098	-0.096	34.110	0.002	0.002	0.000	0.000	0.000	0.000
171	A	245	LEU	0	-0.037	-0.008	36.052	0.001	0.001	0.000	0.000	0.000	0.000
172	A	246	GLY	0	0.028	0.011	39.109	0.003	0.003	0.000	0.000	0.000	0.000
173	A	247	ASN	0	-0.041	-0.025	39.431	0.004	0.004	0.000	0.000	0.000	0.000
174	A	248	THR	0	0.044	0.008	38.740	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	249	VAL	0	0.031	0.005	37.286	0.001	0.001	0.000	0.000	0.000	0.000
176	A	250	LEU	0	0.036	0.019	38.835	0.002	0.002	0.000	0.000	0.000	0.000
177	A	251	HIS	0	0.017	0.037	41.737	0.001	0.001	0.000	0.000	0.000	0.000
178	A	252	ALA	0	0.003	0.001	37.590	0.001	0.001	0.000	0.000	0.000	0.000
179	A	253	LEU	0	0.018	0.000	39.118	0.001	0.001	0.000	0.000	0.000	0.000
180	A	254	VAL	0	-0.009	0.011	41.476	0.002	0.002	0.000	0.000	0.000	0.000
181	A	255	MET	0	-0.057	-0.014	40.513	0.001	0.001	0.000	0.000	0.000	0.000
182	A	256	ILE	0	-0.055	-0.029	37.467	0.001	0.001	0.000	0.000	0.000	0.000
183	A	257	ALA	0	-0.001	0.018	40.912	0.002	0.002	0.000	0.000	0.000	0.000
184	A	258	ASP	-1	-0.831	-0.872	44.208	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	259	ASN	0	-0.047	-0.047	46.112	0.000	0.000	0.000	0.000	0.000	0.000
186	A	260	SER	0	0.000	-0.017	46.218	0.001	0.001	0.000	0.000	0.000	0.000
187	A	261	PRO	0	0.046	0.030	48.797	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.872	-0.939	46.492	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	263	ASN	0	-0.016	-0.020	42.177	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	264	SER	0	-0.019	-0.018	44.803	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	265	ALA	0	0.052	0.025	47.060	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.026	-0.030	41.944	0.000	0.000	0.000	0.000	0.000	0.000
193	A	267	VAL	0	-0.039	-0.017	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	268	ILE	0	-0.005	0.003	43.871	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	269	HIS	0	0.009	0.007	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	270	MET	0	-0.030	0.000	37.438	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	271	TYR	0	-0.050	-0.057	42.316	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.754	-0.867	44.471	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	273	GLY	0	-0.016	-0.004	43.388	0.000	0.000	0.000	0.000	0.000	0.000
200	A	274	LEU	0	-0.003	-0.015	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	275	LEU	0	-0.002	0.007	42.210	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	276	GLN	0	-0.054	-0.016	45.647	0.000	0.000	0.000	0.000	0.000	0.000
203	A	277	MET	0	-0.051	-0.026	39.765	0.000	0.000	0.000	0.000	0.000	0.000
204	A	278	GLY	0	0.087	0.025	43.301	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	279	ALA	0	-0.037	-0.016	44.397	0.000	0.000	0.000	0.000	0.000	0.000
206	A	280	ARG	1	0.732	0.822	40.527	0.025	0.025	0.000	0.000	0.000	0.000
207	A	281	LEU	0	-0.037	-0.017	39.139	0.000	0.000	0.000	0.000	0.000	0.000
208	A	282	CYS	0	-0.026	-0.007	42.714	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	283	PRO	0	0.006	0.001	44.887	0.000	0.000	0.000	0.000	0.000	0.000
210	A	284	THR	0	-0.031	-0.009	48.452	0.001	0.001	0.000	0.000	0.000	0.000
211	A	285	VAL	0	-0.023	-0.002	45.317	0.000	0.000	0.000	0.000	0.000	0.000
212	A	286	GLN	0	0.049	0.029	48.203	0.000	0.000	0.000	0.000	0.000	0.000
213	A	287	LEU	0	0.015	-0.012	43.182	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	288	GLU	-1	-0.768	-0.851	46.581	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	289	GLU	-1	-0.792	-0.896	48.876	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	290	ILE	0	0.010	0.021	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	291	SER	0	-0.045	-0.035	46.854	0.001	0.001	0.000	0.000	0.000	0.000
218	A	292	ASN	0	-0.001	-0.008	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	293	HIS	0	0.018	0.003	39.609	0.004	0.004	0.000	0.000	0.000	0.000
220	A	294	GLN	0	-0.089	-0.048	45.046	0.002	0.002	0.000	0.000	0.000	0.000
221	A	295	GLY	0	0.017	0.014	47.857	0.002	0.002	0.000	0.000	0.000	0.000
222	A	296	LEU	0	-0.065	-0.031	47.276	0.002	0.002	0.000	0.000	0.000	0.000
223	A	297	THR	0	-0.007	-0.009	47.209	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	298	PRO	0	0.030	0.014	45.651	0.001	0.001	0.000	0.000	0.000	0.000
225	A	299	LEU	0	0.065	0.046	47.851	0.000	0.000	0.000	0.000	0.000	0.000
226	A	300	LYS	1	0.839	0.911	51.233	0.028	0.028	0.000	0.000	0.000	0.000
227	A	301	LEU	0	-0.015	-0.007	44.232	0.000	0.000	0.000	0.000	0.000	0.000
228	A	302	ALA	0	0.014	0.004	48.921	0.000	0.000	0.000	0.000	0.000	0.000
229	A	303	ALA	0	-0.030	-0.005	50.036	0.001	0.001	0.000	0.000	0.000	0.000
230	A	304	LYS	1	0.830	0.918	46.755	0.034	0.034	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.873	-0.938	46.052	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	306	GLY	0	0.017	0.017	49.150	0.001	0.001	0.000	0.000	0.000	0.000
233	A	307	LYS	1	0.772	0.894	44.503	0.027	0.027	0.000	0.000	0.000	0.000
234	A	308	ILE	0	0.019	-0.002	50.509	0.000	0.000	0.000	0.000	0.000	0.000
235	A	309	GLU	-1	-0.800	-0.892	51.440	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	310	ILE	0	0.023	0.010	46.975	0.000	0.000	0.000	0.000	0.000	0.000
237	A	311	PHE	0	-0.004	-0.002	50.489	0.000	0.000	0.000	0.000	0.000	0.000
238	A	312	ARG	1	0.831	0.896	53.134	0.014	0.014	0.000	0.000	0.000	0.000
239	A	313	HIS	0	-0.041	-0.023	50.309	0.001	0.001	0.000	0.000	0.000	0.000
240	A	314	ILE	0	0.025	0.001	48.703	0.000	0.000	0.000	0.000	0.000	0.000
241	A	315	LEU	0	0.019	0.008	52.912	0.000	0.000	0.000	0.000	0.000	0.000
242	A	316	GLN	0	-0.111	-0.058	54.369	0.001	0.001	0.000	0.000	0.000	0.000
243	A	317	ARG	1	0.752	0.856	50.072	0.021	0.021	0.000	0.000	0.000	0.000
244	A	318	GLU	-1	-0.961	-0.965	55.128	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	319	PHE	0	-0.090	-0.036	57.306	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)