FMO DATABASE

FMODB ID: YZV52

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3054795.503963
FMO2-HF: Nuclear repulsion	2957603.135486
FMO2-HF: Total energy	-97192.368477
FMO2-MP2: Total energy	-97471.415924

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.
-31.953	-14.76	13.213	-8.022	-22.384	-0.035

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 : -0.052 / q_NPA : -0.040

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	0.983	0.981	3.692	-1.637	0.106	0.003	-0.825	-0.921	0.001
4	A	78	ASP	-1	-0.916	-0.956	5.845	0.654	0.654	0.000	0.000	0.000	0.000
5	A	79	ARG	1	0.940	0.980	2.392	-9.588	-5.564	2.122	-1.595	-4.551	0.009
6	A	80	LEU	0	0.019	0.008	3.046	-2.098	-0.401	0.163	-0.483	-1.378	0.000
7	A	81	PHE	0	-0.003	-0.008	3.793	-0.175	0.022	0.010	-0.007	-0.200	0.000
8	A	82	SER	0	0.017	0.026	6.968	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	83	VAL	0	-0.028	-0.007	2.808	-0.554	0.019	0.097	-0.121	-0.549	0.000
10	A	84	VAL	0	0.016	-0.007	5.848	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	85	SER	0	-0.164	-0.091	7.765	0.020	0.020	0.000	0.000	0.000	0.000
12	A	86	ARG	1	0.896	0.941	6.877	-0.267	-0.267	0.000	0.000	0.000	0.000
13	A	87	GLY	0	-0.012	0.017	10.114	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	88	VAL	0	0.009	0.014	7.467	0.012	0.012	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.004	-0.027	7.181	-0.239	-0.239	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.831	-0.928	6.269	-0.874	-0.874	0.000	0.000	0.000	0.000
17	A	91	GLU	-1	-0.911	-0.945	4.538	-0.446	-0.125	-0.001	-0.139	-0.180	0.000
18	A	92	LEU	0	-0.054	-0.038	2.105	-5.552	-5.033	6.104	-2.869	-3.753	-0.026
19	A	93	THR	0	-0.004	-0.011	2.952	1.132	0.778	0.118	1.004	-0.768	-0.002
20	A	94	GLY	0	0.018	0.011	2.577	-5.490	-3.061	0.873	-1.472	-1.831	-0.021
21	A	95	LEU	0	-0.060	-0.026	2.642	-4.353	-0.303	3.178	-1.956	-5.272	0.009
22	A	96	LEU	0	0.036	0.011	3.446	0.583	-0.415	0.167	1.371	-0.540	0.002
23	A	97	GLU	-1	-0.855	-0.932	6.296	-1.533	-1.533	0.000	0.000	0.000	0.000
24	A	98	TYR	0	-0.025	-0.011	3.378	-2.510	-0.523	0.214	-0.676	-1.524	-0.007
25	A	99	LEU	0	-0.026	-0.002	5.304	0.022	0.138	-0.001	-0.002	-0.114	0.000
26	A	100	ARG	1	0.959	0.978	7.013	0.645	0.645	0.000	0.000	0.000	0.000
27	A	101	TRP	0	-0.059	-0.010	8.710	0.109	0.109	0.000	0.000	0.000	0.000
28	A	102	ASN	0	-0.097	-0.073	6.734	0.333	0.333	0.000	0.000	0.000	0.000
29	A	103	SER	0	-0.037	0.003	9.842	0.091	0.091	0.000	0.000	0.000	0.000
30	A	104	LYS	1	0.912	0.962	6.782	1.181	1.181	0.000	0.000	0.000	0.000
31	A	105	TYR	0	0.041	0.017	9.702	0.015	0.015	0.000	0.000	0.000	0.000
32	A	106	LEU	0	0.005	-0.008	5.938	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	107	THR	0	-0.013	0.004	8.750	0.004	0.004	0.000	0.000	0.000	0.000
34	A	108	ASP	-1	-0.846	-0.915	9.508	-0.496	-0.496	0.000	0.000	0.000	0.000
35	A	109	SER	0	0.005	-0.031	10.677	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	110	ALA	0	-0.038	-0.005	8.057	0.050	0.050	0.000	0.000	0.000	0.000
37	A	111	TYR	0	-0.031	-0.016	2.774	-0.232	0.657	0.166	-0.252	-0.803	0.000
38	A	112	THR	0	-0.013	0.024	7.856	0.125	0.125	0.000	0.000	0.000	0.000
39	A	113	GLU	-1	-0.955	-0.934	11.466	0.013	0.013	0.000	0.000	0.000	0.000
40	A	114	GLY	0	-0.004	-0.010	13.656	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	115	SER	0	-0.014	-0.003	15.951	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	116	THR	0	0.015	-0.044	16.991	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	117	GLY	0	0.064	0.033	15.928	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	118	LYS	1	0.960	0.917	14.168	0.003	0.003	0.000	0.000	0.000	0.000
45	A	119	THR	0	0.090	0.025	11.786	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	120	CYS	0	0.012	0.003	7.491	0.007	0.007	0.000	0.000	0.000	0.000
47	A	121	LEU	0	0.077	0.039	9.748	0.011	0.011	0.000	0.000	0.000	0.000
48	A	122	MET	0	-0.010	0.081	12.420	0.009	0.009	0.000	0.000	0.000	0.000
49	A	123	LYS	1	0.905	0.960	10.655	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	124	ALA	0	0.033	0.012	11.066	0.019	0.019	0.000	0.000	0.000	0.000
51	A	125	VAL	0	0.018	0.008	12.622	0.009	0.009	0.000	0.000	0.000	0.000
52	A	126	LEU	0	0.004	-0.004	15.847	0.016	0.016	0.000	0.000	0.000	0.000
53	A	127	ASN	0	-0.117	-0.052	13.769	0.044	0.044	0.000	0.000	0.000	0.000
54	A	128	LEU	0	-0.054	-0.003	15.589	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	129	GLN	0	0.043	0.009	16.447	0.022	0.022	0.000	0.000	0.000	0.000
56	A	130	ASP	-1	-0.879	-0.932	19.324	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	131	GLY	0	-0.043	-0.016	22.161	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	132	VAL	0	0.027	0.017	18.375	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	133	ASN	0	0.046	-0.011	12.278	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	134	ALA	0	0.023	0.022	13.106	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	135	CYS	0	-0.001	0.029	8.002	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	136	ILE	0	-0.014	-0.003	10.436	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	137	MET	0	0.046	0.024	13.133	0.005	0.005	0.000	0.000	0.000	0.000
64	A	138	PRO	0	-0.004	0.001	9.090	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	139	LEU	0	0.005	-0.001	7.021	0.001	0.001	0.000	0.000	0.000	0.000
66	A	140	LEU	0	0.011	0.009	10.318	0.005	0.005	0.000	0.000	0.000	0.000
67	A	141	GLN	0	-0.033	-0.008	12.311	0.032	0.032	0.000	0.000	0.000	0.000
68	A	142	ILE	0	0.005	0.002	6.453	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	143	ASP	-1	-0.775	-0.881	10.691	-0.331	-0.331	0.000	0.000	0.000	0.000
70	A	144	LYS	1	0.984	0.997	12.396	0.264	0.264	0.000	0.000	0.000	0.000
71	A	145	ASP	-1	-0.887	-0.951	12.283	-0.437	-0.437	0.000	0.000	0.000	0.000
72	A	146	SER	0	-0.132	-0.083	10.610	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	147	GLY	0	-0.047	-0.032	12.435	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	148	ASN	0	-0.052	-0.047	13.038	0.026	0.026	0.000	0.000	0.000	0.000
75	A	149	PRO	0	-0.007	0.008	15.135	0.026	0.026	0.000	0.000	0.000	0.000
76	A	150	LYS	1	0.895	0.945	16.900	0.237	0.237	0.000	0.000	0.000	0.000
77	A	151	PRO	0	0.038	0.019	16.357	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	152	LEU	0	0.021	-0.010	11.203	0.018	0.018	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.078	-0.034	14.844	0.014	0.014	0.000	0.000	0.000	0.000
80	A	154	ASN	0	0.006	0.006	17.803	0.020	0.020	0.000	0.000	0.000	0.000
81	A	155	ALA	0	-0.028	0.002	15.932	0.007	0.007	0.000	0.000	0.000	0.000
82	A	156	GLN	0	-0.066	-0.043	17.946	0.005	0.005	0.000	0.000	0.000	0.000
83	A	157	CYS	0	-0.051	-0.018	19.301	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	158	THR	0	-0.007	-0.023	19.179	0.005	0.005	0.000	0.000	0.000	0.000
85	A	159	ASP	-1	-0.804	-0.901	21.614	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	160	GLU	-1	-0.842	-0.946	23.344	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	161	PHE	0	-0.093	-0.032	25.390	0.001	0.001	0.000	0.000	0.000	0.000
88	A	162	TYR	0	0.003	-0.012	22.404	0.005	0.005	0.000	0.000	0.000	0.000
89	A	163	GLN	0	0.027	0.030	23.720	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	164	GLY	0	0.021	0.006	23.758	0.003	0.003	0.000	0.000	0.000	0.000
91	A	165	HIS	0	-0.038	-0.028	21.697	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	166	SER	0	0.065	0.023	20.323	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	167	ALA	0	0.015	-0.018	17.125	0.008	0.008	0.000	0.000	0.000	0.000
94	A	168	LEU	0	0.055	0.025	19.108	0.005	0.005	0.000	0.000	0.000	0.000
95	A	169	HIS	0	0.047	0.050	22.429	0.001	0.001	0.000	0.000	0.000	0.000
96	A	170	ILE	0	0.006	0.019	18.436	0.006	0.006	0.000	0.000	0.000	0.000
97	A	171	ALA	0	0.009	-0.007	20.841	0.006	0.006	0.000	0.000	0.000	0.000
98	A	172	ILE	0	-0.020	-0.001	22.197	0.005	0.005	0.000	0.000	0.000	0.000
99	A	173	GLU	-1	-0.867	-0.926	24.126	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	174	LYS	1	0.780	0.894	19.613	0.056	0.056	0.000	0.000	0.000	0.000
101	A	175	ARG	1	0.849	0.928	24.318	0.044	0.044	0.000	0.000	0.000	0.000
102	A	176	SER	0	-0.024	-0.009	22.018	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	177	LEU	0	0.059	0.025	24.429	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	178	GLN	0	-0.024	-0.020	22.567	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	179	CYS	0	0.007	0.006	19.303	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	180	VAL	0	0.012	0.011	21.285	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	181	LYS	1	0.926	0.963	23.785	0.097	0.097	0.000	0.000	0.000	0.000
108	A	182	LEU	0	0.041	0.037	17.453	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	183	LEU	0	-0.021	-0.010	17.481	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	184	VAL	0	0.016	0.004	20.746	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	185	GLU	-1	-0.983	-0.985	22.945	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	186	ASN	0	-0.101	-0.065	19.122	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	187	GLY	0	0.019	0.011	20.441	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	188	ALA	0	-0.033	-0.015	21.910	0.002	0.002	0.000	0.000	0.000	0.000
115	A	189	ASP	-1	-0.878	-0.930	23.066	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	190	VAL	0	-0.052	-0.041	25.856	0.003	0.003	0.000	0.000	0.000	0.000
117	A	191	HIS	0	-0.027	-0.013	28.234	0.012	0.012	0.000	0.000	0.000	0.000
118	A	192	LEU	0	0.014	0.020	23.123	0.004	0.004	0.000	0.000	0.000	0.000
119	A	193	ARG	1	0.897	0.921	27.352	0.064	0.064	0.000	0.000	0.000	0.000
120	A	194	ALA	0	-0.033	0.000	26.267	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	195	CYS	0	0.019	0.000	27.645	0.003	0.003	0.000	0.000	0.000	0.000
122	A	196	GLY	0	0.024	0.031	27.718	0.004	0.004	0.000	0.000	0.000	0.000
123	A	197	ARG	1	0.887	0.916	28.702	0.011	0.011	0.000	0.000	0.000	0.000
124	A	198	PHE	0	-0.071	-0.034	25.859	0.005	0.005	0.000	0.000	0.000	0.000
125	A	199	PHE	0	-0.018	-0.010	26.054	0.003	0.003	0.000	0.000	0.000	0.000
126	A	200	GLN	0	0.073	0.039	31.496	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	201	LYS	1	0.793	0.920	32.088	0.011	0.011	0.000	0.000	0.000	0.000
128	A	202	HIS	0	0.050	0.017	36.540	0.003	0.003	0.000	0.000	0.000	0.000
129	A	203	GLN	0	0.081	0.047	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	204	GLY	0	0.009	0.003	36.281	0.002	0.002	0.000	0.000	0.000	0.000
131	A	205	THR	0	-0.023	-0.033	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	206	CYS	0	-0.085	-0.043	29.579	0.000	0.000	0.000	0.000	0.000	0.000
133	A	207	PHE	0	-0.018	0.010	31.265	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	208	TYR	0	-0.009	-0.032	32.779	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	209	PHE	0	0.020	-0.004	28.508	0.000	0.000	0.000	0.000	0.000	0.000
136	A	210	GLY	0	0.054	0.015	34.589	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.809	-0.881	30.925	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	212	LEU	0	0.012	0.034	30.124	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	213	PRO	0	-0.007	0.001	27.241	0.005	0.005	0.000	0.000	0.000	0.000
140	A	214	LEU	0	0.062	0.020	29.437	0.003	0.003	0.000	0.000	0.000	0.000
141	A	215	SER	0	0.040	0.012	32.736	0.002	0.002	0.000	0.000	0.000	0.000
142	A	216	LEU	0	0.038	0.037	27.506	0.004	0.004	0.000	0.000	0.000	0.000
143	A	217	ALA	0	0.005	0.011	30.699	0.003	0.003	0.000	0.000	0.000	0.000
144	A	218	ALA	0	0.021	0.005	32.081	0.003	0.003	0.000	0.000	0.000	0.000
145	A	219	CYS	0	-0.008	0.002	34.732	0.004	0.004	0.000	0.000	0.000	0.000
146	A	220	THR	0	-0.098	-0.034	31.217	0.003	0.003	0.000	0.000	0.000	0.000
147	A	221	LYS	1	0.953	0.962	34.188	0.029	0.029	0.000	0.000	0.000	0.000
148	A	222	GLN	0	-0.047	-0.037	28.817	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	223	TRP	0	0.048	0.019	33.648	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	224	ASP	-1	-0.859	-0.930	30.997	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	225	VAL	0	-0.006	-0.013	28.448	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	226	VAL	0	0.000	0.004	30.981	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	227	THR	0	-0.013	-0.010	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	228	TYR	0	0.041	0.020	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	229	LEU	0	-0.007	-0.021	28.164	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	230	LEU	0	-0.032	-0.008	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.820	-0.897	34.760	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	232	ASN	0	-0.092	-0.022	30.060	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	233	PRO	0	0.000	-0.009	30.793	0.002	0.002	0.000	0.000	0.000	0.000
160	A	234	HIS	0	-0.037	-0.009	27.684	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	235	GLN	0	0.020	-0.017	27.825	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	236	PRO	0	0.019	0.044	30.337	0.001	0.001	0.000	0.000	0.000	0.000
163	A	237	ALA	0	-0.014	-0.026	32.093	0.000	0.000	0.000	0.000	0.000	0.000
164	A	238	SER	0	0.016	-0.007	33.623	0.004	0.004	0.000	0.000	0.000	0.000
165	A	239	LEU	0	-0.006	-0.019	36.932	0.001	0.001	0.000	0.000	0.000	0.000
166	A	240	GLU	-1	-0.946	-0.974	39.312	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	241	ALA	0	-0.048	-0.007	35.421	0.001	0.001	0.000	0.000	0.000	0.000
168	A	242	THR	0	-0.004	-0.004	37.317	0.001	0.001	0.000	0.000	0.000	0.000
169	A	243	ASP	-1	-0.717	-0.815	34.571	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	244	SER	0	-0.134	-0.103	34.114	0.002	0.002	0.000	0.000	0.000	0.000
171	A	245	LEU	0	-0.030	-0.017	36.128	0.003	0.003	0.000	0.000	0.000	0.000
172	A	246	GLY	0	-0.006	-0.015	38.930	0.002	0.002	0.000	0.000	0.000	0.000
173	A	247	ASN	0	-0.034	-0.025	39.000	0.001	0.001	0.000	0.000	0.000	0.000
174	A	248	THR	0	0.063	0.021	38.561	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	249	VAL	0	0.023	-0.001	37.422	0.002	0.002	0.000	0.000	0.000	0.000
176	A	250	LEU	0	0.041	0.015	38.918	0.002	0.002	0.000	0.000	0.000	0.000
177	A	251	HIS	0	0.016	0.025	41.596	0.001	0.001	0.000	0.000	0.000	0.000
178	A	252	ALA	0	-0.013	-0.009	37.565	0.002	0.002	0.000	0.000	0.000	0.000
179	A	253	LEU	0	0.015	-0.005	38.974	0.002	0.002	0.000	0.000	0.000	0.000
180	A	254	VAL	0	-0.013	0.014	41.249	0.002	0.002	0.000	0.000	0.000	0.000
181	A	255	MET	0	-0.060	-0.031	40.403	0.002	0.002	0.000	0.000	0.000	0.000
182	A	256	ILE	0	-0.055	-0.024	37.180	0.002	0.002	0.000	0.000	0.000	0.000
183	A	257	ALA	0	-0.040	0.002	40.653	0.001	0.001	0.000	0.000	0.000	0.000
184	A	258	ASP	-1	-0.873	-0.922	43.006	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	259	ASN	0	-0.071	-0.079	45.450	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	260	SER	0	-0.018	-0.005	45.948	0.000	0.000	0.000	0.000	0.000	0.000
187	A	261	PRO	0	0.076	0.016	48.264	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.909	-0.954	46.409	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	263	ASN	0	-0.019	-0.009	41.473	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	264	SER	0	0.046	0.017	44.536	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	265	ALA	0	0.038	0.030	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.031	-0.027	41.749	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	267	VAL	0	-0.005	0.000	41.587	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	268	ILE	0	0.013	0.013	43.443	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	269	HIS	0	0.015	0.012	44.267	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	270	MET	0	-0.059	-0.010	37.317	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	271	TYR	0	-0.087	-0.092	42.096	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.752	-0.878	44.239	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	273	GLY	0	-0.008	0.005	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	274	LEU	0	-0.028	-0.027	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	275	LEU	0	0.023	0.018	42.167	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	276	GLN	0	-0.051	-0.013	45.568	0.000	0.000	0.000	0.000	0.000	0.000
203	A	277	MET	0	-0.070	-0.052	40.007	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	278	GLY	0	0.086	0.039	43.513	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	279	ALA	0	-0.013	0.011	44.334	0.000	0.000	0.000	0.000	0.000	0.000
206	A	280	ARG	1	0.779	0.880	40.954	0.056	0.056	0.000	0.000	0.000	0.000
207	A	281	LEU	0	-0.046	-0.025	39.464	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	282	CYS	0	-0.029	-0.013	43.034	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	283	PRO	0	-0.005	-0.003	44.906	0.002	0.002	0.000	0.000	0.000	0.000
210	A	284	THR	0	-0.042	-0.020	48.533	0.001	0.001	0.000	0.000	0.000	0.000
211	A	285	VAL	0	0.006	0.013	45.281	0.002	0.002	0.000	0.000	0.000	0.000
212	A	286	GLN	0	0.044	0.025	48.306	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	287	LEU	0	0.031	-0.006	43.144	0.001	0.001	0.000	0.000	0.000	0.000
214	A	288	GLU	-1	-0.793	-0.873	46.530	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	289	GLU	-1	-0.939	-0.969	48.775	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	290	ILE	0	-0.037	0.002	43.758	0.000	0.000	0.000	0.000	0.000	0.000
217	A	291	SER	0	-0.073	-0.055	46.881	0.001	0.001	0.000	0.000	0.000	0.000
218	A	292	ASN	0	-0.066	-0.037	42.701	0.001	0.001	0.000	0.000	0.000	0.000
219	A	293	HIS	0	0.053	0.038	39.372	0.002	0.002	0.000	0.000	0.000	0.000
220	A	294	GLN	0	-0.070	-0.042	44.622	0.002	0.002	0.000	0.000	0.000	0.000
221	A	295	GLY	0	0.021	0.017	47.352	0.002	0.002	0.000	0.000	0.000	0.000
222	A	296	LEU	0	-0.075	-0.039	47.290	0.001	0.001	0.000	0.000	0.000	0.000
223	A	297	THR	0	0.100	0.063	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	298	PRO	0	0.070	0.030	45.759	0.002	0.002	0.000	0.000	0.000	0.000
225	A	299	LEU	0	0.067	0.039	47.794	0.001	0.001	0.000	0.000	0.000	0.000
226	A	300	LYS	1	0.959	0.964	51.415	0.025	0.025	0.000	0.000	0.000	0.000
227	A	301	LEU	0	-0.016	0.007	44.036	0.001	0.001	0.000	0.000	0.000	0.000
228	A	302	ALA	0	0.026	0.002	48.733	0.001	0.001	0.000	0.000	0.000	0.000
229	A	303	ALA	0	-0.057	-0.024	49.773	0.001	0.001	0.000	0.000	0.000	0.000
230	A	304	LYS	1	0.876	0.953	47.039	0.020	0.020	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.917	-0.966	45.911	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	306	GLY	0	-0.002	0.013	49.030	0.001	0.001	0.000	0.000	0.000	0.000
233	A	307	LYS	1	0.821	0.939	44.410	0.020	0.020	0.000	0.000	0.000	0.000
234	A	308	ILE	0	0.054	0.015	50.405	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	309	GLU	-1	-0.903	-0.956	50.965	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	310	ILE	0	0.034	0.015	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	311	PHE	0	-0.019	-0.004	50.150	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	312	ARG	1	0.886	0.937	52.799	0.015	0.015	0.000	0.000	0.000	0.000
239	A	313	HIS	0	-0.050	-0.034	49.844	0.001	0.001	0.000	0.000	0.000	0.000
240	A	314	ILE	0	0.026	-0.006	48.398	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	315	LEU	0	-0.010	0.002	52.390	0.000	0.000	0.000	0.000	0.000	0.000
242	A	316	GLN	0	-0.103	-0.048	53.799	0.001	0.001	0.000	0.000	0.000	0.000
243	A	317	ARG	1	0.830	0.928	50.165	0.031	0.031	0.000	0.000	0.000	0.000
244	A	318	GLU	-1	-0.951	-0.956	54.875	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	319	PHE	0	-0.095	-0.041	57.113	0.000	0.000	0.000	0.000	0.000	0.000

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