FMO DATABASE

FMODB ID: 5RKRZ

Calculation Name: 2F37-B-Xray547

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

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F37

Chain ID: B

ChEMBL ID: CHEMBL5051

UniProt ID: Q9Y5S1

Base Structure: X-ray

Registration Date: 2025-10-04

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3093331.116528
FMO2-HF: Nuclear repulsion	2995647.062496
FMO2-HF: Total energy	-97684.054032
FMO2-MP2: Total energy	-97965.899718

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:70:ASP)

Summations of interaction energy for fragment #1(A:70: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.
10.651	14.198	0.182	-1.417	-2.312	-0.003

Interaction energy analysis for fragmet #1(A:70:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.050

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	72	ASN	0	0.010	0.018	2.949	2.053	4.083	0.032	-0.823	-1.239	-0.001
4	A	73	ARG	1	0.872	0.940	2.913	1.215	2.377	0.150	-0.518	-0.794	-0.002
5	A	74	PHE	0	0.016	0.019	4.210	2.318	2.436	0.001	-0.030	-0.090	0.000
28	A	97	TYR	0	-0.035	-0.027	4.008	-1.102	-0.975	0.000	-0.039	-0.088	0.000
31	A	100	LYS	1	0.913	0.958	4.400	10.927	11.037	-0.001	-0.007	-0.101	0.000
6	A	75	ASP	-1	-0.805	-0.872	7.992	-0.254	-0.254	0.000	0.000	0.000	0.000
7	A	76	ARG	1	0.943	0.958	10.354	0.211	0.211	0.000	0.000	0.000	0.000
8	A	77	ASP	-1	-0.887	-0.926	13.100	0.052	0.052	0.000	0.000	0.000	0.000
9	A	78	ARG	1	0.845	0.908	6.332	3.957	3.957	0.000	0.000	0.000	0.000
10	A	79	LEU	0	-0.003	0.004	12.330	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	80	PHE	0	0.004	-0.022	13.710	0.081	0.081	0.000	0.000	0.000	0.000
12	A	81	ASN	0	-0.012	0.011	15.150	0.065	0.065	0.000	0.000	0.000	0.000
13	A	82	ALA	0	0.016	0.018	14.202	0.063	0.063	0.000	0.000	0.000	0.000
14	A	83	VAL	0	-0.018	-0.017	16.334	0.055	0.055	0.000	0.000	0.000	0.000
15	A	84	SER	0	-0.043	-0.039	19.030	0.085	0.085	0.000	0.000	0.000	0.000
16	A	85	ARG	1	0.813	0.864	18.119	0.488	0.488	0.000	0.000	0.000	0.000
17	A	86	GLY	0	-0.025	-0.015	20.892	0.040	0.040	0.000	0.000	0.000	0.000
18	A	87	VAL	0	-0.003	0.006	18.873	0.028	0.028	0.000	0.000	0.000	0.000
19	A	88	PRO	0	0.018	0.001	18.185	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	89	GLU	-1	-0.856	-0.942	16.149	-1.209	-1.209	0.000	0.000	0.000	0.000
21	A	90	ASP	-1	-0.798	-0.867	14.214	-0.998	-0.998	0.000	0.000	0.000	0.000
22	A	91	LEU	0	-0.063	-0.041	12.613	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	92	ALA	0	0.030	0.018	11.243	-0.424	-0.424	0.000	0.000	0.000	0.000
24	A	93	GLY	0	-0.009	-0.019	7.587	-0.479	-0.479	0.000	0.000	0.000	0.000
25	A	94	LEU	0	-0.005	0.004	7.903	-1.240	-1.240	0.000	0.000	0.000	0.000
26	A	95	PRO	0	0.049	0.018	10.003	-0.221	-0.221	0.000	0.000	0.000	0.000
27	A	96	GLU	-1	-0.862	-0.937	7.740	-4.885	-4.885	0.000	0.000	0.000	0.000
29	A	98	LEU	0	0.004	0.018	7.026	0.314	0.314	0.000	0.000	0.000	0.000
30	A	99	SER	0	0.027	0.023	10.396	0.332	0.332	0.000	0.000	0.000	0.000
32	A	101	THR	0	-0.128	-0.099	7.031	0.217	0.217	0.000	0.000	0.000	0.000
33	A	102	SER	0	-0.035	-0.003	9.875	0.632	0.632	0.000	0.000	0.000	0.000
34	A	103	LYS	1	0.825	0.914	9.293	2.912	2.912	0.000	0.000	0.000	0.000
35	A	104	TYR	0	0.034	0.013	13.542	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	105	LEU	0	-0.021	-0.026	14.306	0.065	0.065	0.000	0.000	0.000	0.000
37	A	106	THR	0	-0.047	-0.018	16.671	0.099	0.099	0.000	0.000	0.000	0.000
38	A	107	ASP	-1	-0.798	-0.882	15.505	-1.426	-1.426	0.000	0.000	0.000	0.000
39	A	108	SER	0	-0.006	-0.026	17.883	0.018	0.018	0.000	0.000	0.000	0.000
40	A	109	GLU	-1	-0.891	-0.914	11.398	-1.536	-1.536	0.000	0.000	0.000	0.000
41	A	110	TYR	0	-0.029	-0.038	9.496	0.029	0.029	0.000	0.000	0.000	0.000
42	A	111	THR	0	0.020	0.011	16.047	0.072	0.072	0.000	0.000	0.000	0.000
43	A	112	GLU	-1	-0.917	-0.972	19.807	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	113	GLY	0	-0.007	-0.014	21.636	0.042	0.042	0.000	0.000	0.000	0.000
45	A	114	SER	0	-0.012	0.007	23.242	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	115	THR	0	0.016	0.001	26.097	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	116	GLY	0	0.037	0.032	23.670	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	117	LYS	1	0.897	0.958	23.639	0.267	0.267	0.000	0.000	0.000	0.000
49	A	118	THR	0	0.114	0.028	20.905	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	119	CYS	0	0.017	0.020	16.835	0.092	0.092	0.000	0.000	0.000	0.000
51	A	120	LEU	0	0.071	0.042	19.529	0.035	0.035	0.000	0.000	0.000	0.000
52	A	121	MET	0	-0.014	0.027	22.379	0.074	0.074	0.000	0.000	0.000	0.000
53	A	122	LYS	1	0.923	0.979	20.518	0.377	0.377	0.000	0.000	0.000	0.000
54	A	123	ALA	0	0.034	0.025	21.452	0.058	0.058	0.000	0.000	0.000	0.000
55	A	124	VAL	0	0.003	0.005	23.183	0.045	0.045	0.000	0.000	0.000	0.000
56	A	125	LEU	0	0.007	-0.003	26.120	0.052	0.052	0.000	0.000	0.000	0.000
57	A	126	ASN	0	-0.064	-0.024	24.105	0.094	0.094	0.000	0.000	0.000	0.000
58	A	127	LEU	0	-0.068	-0.022	26.474	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	128	LYS	1	0.878	0.930	25.321	0.482	0.482	0.000	0.000	0.000	0.000
60	A	129	ASP	-1	-0.851	-0.923	30.840	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	130	GLY	0	-0.002	0.008	33.145	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	131	VAL	0	0.037	0.023	28.312	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	132	ASN	0	-0.026	-0.058	22.906	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	133	ALA	0	0.043	0.041	23.594	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	134	CYS	0	-0.040	0.006	19.009	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	135	ILE	0	0.004	0.002	20.490	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	136	LEU	0	0.035	0.022	22.627	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	137	PRO	0	0.036	0.020	18.124	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	138	LEU	0	-0.008	-0.004	16.918	-0.154	-0.154	0.000	0.000	0.000	0.000
70	A	139	LEU	0	-0.012	-0.004	19.196	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	140	GLN	0	-0.041	-0.013	20.406	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	141	ILE	0	0.043	0.019	14.286	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	142	ASP	-1	-0.787	-0.880	17.415	-1.365	-1.365	0.000	0.000	0.000	0.000
74	A	143	ARG	1	0.881	0.935	19.232	1.176	1.176	0.000	0.000	0.000	0.000
75	A	144	ASP	-1	-0.864	-0.927	18.322	-1.508	-1.508	0.000	0.000	0.000	0.000
76	A	145	SER	0	-0.098	-0.057	16.152	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	146	GLY	0	0.013	0.006	17.629	0.006	0.006	0.000	0.000	0.000	0.000
78	A	147	ASN	0	-0.074	-0.060	19.722	0.103	0.103	0.000	0.000	0.000	0.000
79	A	148	PRO	0	-0.012	0.002	21.043	0.104	0.104	0.000	0.000	0.000	0.000
80	A	149	GLN	0	-0.035	-0.017	22.970	0.117	0.117	0.000	0.000	0.000	0.000
81	A	150	PRO	0	0.025	0.014	23.103	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	151	LEU	0	-0.014	-0.023	19.270	0.099	0.099	0.000	0.000	0.000	0.000
83	A	152	VAL	0	-0.051	-0.038	22.760	0.065	0.065	0.000	0.000	0.000	0.000
84	A	153	ASN	0	-0.038	-0.020	25.950	0.094	0.094	0.000	0.000	0.000	0.000
85	A	154	ALA	0	0.010	0.024	24.214	0.036	0.036	0.000	0.000	0.000	0.000
86	A	155	GLN	0	-0.092	-0.058	26.313	0.021	0.021	0.000	0.000	0.000	0.000
87	A	156	CYS	0	-0.072	-0.020	27.867	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	157	THR	0	0.014	-0.009	27.175	0.019	0.019	0.000	0.000	0.000	0.000
89	A	158	ASP	-1	-0.785	-0.885	29.895	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	159	ASP	-1	-0.763	-0.878	31.781	-0.179	-0.179	0.000	0.000	0.000	0.000
91	A	160	TYR	0	-0.071	-0.018	34.498	0.008	0.008	0.000	0.000	0.000	0.000
92	A	161	TYR	0	0.009	-0.023	31.833	0.006	0.006	0.000	0.000	0.000	0.000
93	A	162	ARG	1	0.880	0.946	32.882	0.217	0.217	0.000	0.000	0.000	0.000
94	A	163	GLY	0	0.036	0.003	32.391	0.014	0.014	0.000	0.000	0.000	0.000
95	A	164	HIS	0	0.000	0.008	31.524	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	165	SER	0	0.084	0.004	29.527	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	166	ALA	0	0.029	0.005	26.629	0.024	0.024	0.000	0.000	0.000	0.000
98	A	167	LEU	0	0.047	0.024	28.691	0.015	0.015	0.000	0.000	0.000	0.000
99	A	168	HIS	0	0.001	0.030	32.096	0.004	0.004	0.000	0.000	0.000	0.000
100	A	169	ILE	0	0.014	0.004	28.505	0.021	0.021	0.000	0.000	0.000	0.000
101	A	170	ALA	0	0.012	0.003	30.898	0.019	0.019	0.000	0.000	0.000	0.000
102	A	171	ILE	0	-0.017	-0.001	32.475	0.018	0.018	0.000	0.000	0.000	0.000
103	A	172	GLU	-1	-0.940	-0.961	34.829	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	173	LYS	1	0.785	0.880	30.303	0.318	0.318	0.000	0.000	0.000	0.000
105	A	174	ARG	1	0.855	0.932	34.950	0.213	0.213	0.000	0.000	0.000	0.000
106	A	175	SER	0	-0.025	-0.016	32.679	0.003	0.003	0.000	0.000	0.000	0.000
107	A	176	LEU	0	0.036	0.018	34.645	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	177	GLN	0	-0.013	-0.005	32.825	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	178	CYS	0	-0.016	0.010	28.864	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	179	VAL	0	0.037	0.004	31.118	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	180	LYS	1	0.910	0.967	33.550	0.363	0.363	0.000	0.000	0.000	0.000
112	A	181	LEU	0	0.052	0.034	27.107	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	182	LEU	0	-0.001	-0.008	27.184	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	183	VAL	0	-0.022	-0.007	29.940	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	184	GLU	-1	-0.942	-0.968	31.494	-0.538	-0.538	0.000	0.000	0.000	0.000
116	A	185	ASN	0	-0.098	-0.060	26.521	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	186	GLY	0	0.041	0.025	28.364	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	187	ALA	0	-0.044	-0.019	30.247	0.009	0.009	0.000	0.000	0.000	0.000
119	A	188	ASN	0	0.053	0.018	31.312	0.045	0.045	0.000	0.000	0.000	0.000
120	A	189	VAL	0	0.023	0.003	34.147	0.017	0.017	0.000	0.000	0.000	0.000
121	A	190	HIS	0	-0.036	-0.018	37.215	0.044	0.044	0.000	0.000	0.000	0.000
122	A	191	ALA	0	-0.016	0.000	33.939	0.011	0.011	0.000	0.000	0.000	0.000
123	A	192	ARG	1	0.849	0.919	35.941	0.269	0.269	0.000	0.000	0.000	0.000
124	A	193	ALA	0	-0.012	0.002	35.587	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	194	CYS	0	-0.002	0.000	36.662	0.014	0.014	0.000	0.000	0.000	0.000
126	A	195	GLY	0	0.015	0.016	36.564	0.014	0.014	0.000	0.000	0.000	0.000
127	A	196	ARG	1	0.841	0.886	37.508	0.149	0.149	0.000	0.000	0.000	0.000
128	A	197	PHE	0	-0.010	0.004	36.815	0.013	0.013	0.000	0.000	0.000	0.000
129	A	198	PHE	0	0.003	0.003	34.851	0.005	0.005	0.000	0.000	0.000	0.000
130	A	199	GLN	0	-0.021	-0.017	40.662	0.013	0.013	0.000	0.000	0.000	0.000
131	A	200	LYS	1	0.933	0.953	43.673	0.142	0.142	0.000	0.000	0.000	0.000
132	A	201	GLY	0	0.018	0.009	47.208	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	202	GLN	0	-0.026	-0.012	43.495	0.008	0.008	0.000	0.000	0.000	0.000
134	A	203	GLY	0	0.006	0.011	46.818	0.008	0.008	0.000	0.000	0.000	0.000
135	A	204	THR	0	-0.023	-0.007	43.990	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	205	CYS	0	-0.077	-0.022	43.018	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	206	PHE	0	0.012	0.009	37.926	0.007	0.007	0.000	0.000	0.000	0.000
138	A	207	TYR	0	-0.095	-0.060	41.445	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	208	PHE	0	0.012	-0.005	37.780	0.006	0.006	0.000	0.000	0.000	0.000
140	A	209	GLY	0	0.064	0.018	43.944	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	210	GLU	-1	-0.766	-0.864	40.066	-0.240	-0.240	0.000	0.000	0.000	0.000
142	A	211	LEU	0	0.015	0.013	38.850	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	212	PRO	0	-0.007	0.006	36.086	0.016	0.016	0.000	0.000	0.000	0.000
144	A	213	LEU	0	0.061	0.030	38.646	0.009	0.009	0.000	0.000	0.000	0.000
145	A	214	SER	0	0.028	0.006	42.152	0.011	0.011	0.000	0.000	0.000	0.000
146	A	215	LEU	0	0.019	0.033	37.245	0.016	0.016	0.000	0.000	0.000	0.000
147	A	216	ALA	0	0.021	0.039	40.754	0.014	0.014	0.000	0.000	0.000	0.000
148	A	217	ALA	0	0.057	0.017	42.255	0.012	0.012	0.000	0.000	0.000	0.000
149	A	218	CYS	0	-0.040	-0.020	44.481	0.016	0.016	0.000	0.000	0.000	0.000
150	A	219	THR	0	-0.045	-0.049	40.991	0.010	0.010	0.000	0.000	0.000	0.000
151	A	220	LYS	1	0.871	0.952	44.189	0.161	0.161	0.000	0.000	0.000	0.000
152	A	221	GLN	0	-0.019	-0.028	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	222	TRP	0	0.060	0.023	44.228	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	223	ASP	-1	-0.830	-0.915	41.902	-0.265	-0.265	0.000	0.000	0.000	0.000
155	A	224	VAL	0	-0.011	-0.012	38.801	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	225	VAL	0	-0.014	-0.008	41.377	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	226	SER	0	-0.012	0.000	44.019	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	227	TYR	0	0.020	0.005	35.692	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	228	LEU	0	-0.003	-0.013	37.519	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	229	LEU	0	-0.041	-0.015	41.038	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	230	GLU	-1	-0.783	-0.887	44.151	-0.259	-0.259	0.000	0.000	0.000	0.000
162	A	231	ASN	0	-0.087	-0.037	38.529	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	232	PRO	0	-0.004	-0.015	38.999	0.005	0.005	0.000	0.000	0.000	0.000
164	A	233	HIS	0	-0.016	0.002	35.306	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	234	GLN	0	0.015	-0.003	36.555	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	235	PRO	0	0.026	0.053	38.687	0.002	0.002	0.000	0.000	0.000	0.000
167	A	236	ALA	0	-0.021	-0.033	41.225	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	237	SER	0	0.004	-0.009	42.651	0.018	0.018	0.000	0.000	0.000	0.000
169	A	238	LEU	0	0.022	0.004	45.869	0.002	0.002	0.000	0.000	0.000	0.000
170	A	239	GLN	0	0.007	-0.001	48.528	0.014	0.014	0.000	0.000	0.000	0.000
171	A	240	ALA	0	-0.041	-0.001	43.897	0.003	0.003	0.000	0.000	0.000	0.000
172	A	241	THR	0	-0.002	-0.013	45.521	0.006	0.006	0.000	0.000	0.000	0.000
173	A	242	ASP	-1	-0.735	-0.831	43.316	-0.205	-0.205	0.000	0.000	0.000	0.000
174	A	243	SER	0	-0.074	-0.081	41.736	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	244	GLN	0	-0.027	-0.012	44.268	0.011	0.011	0.000	0.000	0.000	0.000
176	A	245	GLY	0	0.039	0.032	47.422	0.009	0.009	0.000	0.000	0.000	0.000
177	A	246	ASN	0	-0.049	-0.041	48.193	0.011	0.011	0.000	0.000	0.000	0.000
178	A	247	THR	0	0.068	0.010	47.654	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	248	VAL	0	0.035	0.011	46.752	0.007	0.007	0.000	0.000	0.000	0.000
180	A	249	LEU	0	0.033	0.023	48.267	0.006	0.006	0.000	0.000	0.000	0.000
181	A	250	HIS	0	0.019	0.030	50.853	0.003	0.003	0.000	0.000	0.000	0.000
182	A	251	ALA	0	-0.023	-0.008	47.003	0.008	0.008	0.000	0.000	0.000	0.000
183	A	252	LEU	0	0.011	-0.005	49.098	0.007	0.007	0.000	0.000	0.000	0.000
184	A	253	VAL	0	0.018	0.021	51.076	0.009	0.009	0.000	0.000	0.000	0.000
185	A	254	MET	0	-0.012	0.006	49.978	0.010	0.010	0.000	0.000	0.000	0.000
186	A	255	ILE	0	-0.132	-0.062	47.066	0.006	0.006	0.000	0.000	0.000	0.000
187	A	256	SER	0	0.000	0.004	50.432	0.006	0.006	0.000	0.000	0.000	0.000
188	A	257	ASP	-1	-0.787	-0.863	54.003	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	258	ASN	0	-0.023	-0.032	56.555	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	259	SER	0	-0.047	-0.034	57.264	0.004	0.004	0.000	0.000	0.000	0.000
191	A	260	ALA	0	0.016	-0.009	59.406	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	261	GLU	-1	-0.904	-0.954	56.820	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	262	ASN	0	-0.063	-0.035	53.876	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	263	ILE	0	-0.023	-0.005	55.260	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	264	ALA	0	0.051	0.029	57.379	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	265	LEU	0	0.031	0.001	51.665	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	266	VAL	0	-0.063	-0.029	52.090	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	267	THR	0	0.004	-0.003	53.701	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	268	SER	0	-0.018	-0.002	54.209	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	269	MET	0	-0.033	0.007	47.453	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	270	TYR	0	-0.059	-0.059	52.023	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	271	ASP	-1	-0.808	-0.909	53.981	-0.143	-0.143	0.000	0.000	0.000	0.000
203	A	272	GLY	0	0.013	0.015	53.146	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	273	LEU	0	-0.025	-0.032	48.028	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	274	LEU	0	0.007	0.017	52.054	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	275	GLN	0	-0.033	-0.020	55.399	0.002	0.002	0.000	0.000	0.000	0.000
207	A	276	ALA	0	-0.046	-0.015	50.465	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	277	GLY	0	0.061	0.005	52.612	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	278	ALA	0	-0.019	-0.010	53.800	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	279	ARG	1	0.791	0.888	50.322	0.225	0.225	0.000	0.000	0.000	0.000
211	A	280	LEU	0	-0.029	-0.014	48.058	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	281	CYS	0	-0.073	-0.027	51.397	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	282	PRO	0	0.038	0.031	53.586	0.007	0.007	0.000	0.000	0.000	0.000
214	A	283	THR	0	-0.036	-0.015	56.935	0.006	0.006	0.000	0.000	0.000	0.000
215	A	284	VAL	0	-0.044	-0.023	53.917	0.004	0.004	0.000	0.000	0.000	0.000
216	A	285	GLN	0	0.030	0.018	56.755	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	286	LEU	0	-0.003	-0.019	52.262	0.001	0.001	0.000	0.000	0.000	0.000
218	A	287	GLU	-1	-0.749	-0.837	55.320	-0.142	-0.142	0.000	0.000	0.000	0.000
219	A	288	ASP	-1	-0.836	-0.924	57.934	-0.135	-0.135	0.000	0.000	0.000	0.000
220	A	289	ILE	0	-0.056	-0.021	52.366	0.000	0.000	0.000	0.000	0.000	0.000
221	A	290	ARG	1	0.835	0.895	55.449	0.135	0.135	0.000	0.000	0.000	0.000
222	A	291	ASN	0	-0.003	0.006	51.782	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	292	LEU	0	-0.003	-0.027	48.826	0.004	0.004	0.000	0.000	0.000	0.000
224	A	293	GLN	0	-0.107	-0.053	51.289	0.004	0.004	0.000	0.000	0.000	0.000
225	A	294	ASP	-1	-0.849	-0.908	55.821	-0.121	-0.121	0.000	0.000	0.000	0.000
226	A	295	LEU	0	-0.030	-0.007	56.048	0.004	0.004	0.000	0.000	0.000	0.000
227	A	296	THR	0	0.081	0.058	56.231	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	297	PRO	0	0.016	0.006	54.825	0.006	0.006	0.000	0.000	0.000	0.000
229	A	298	LEU	0	0.041	0.036	56.930	0.004	0.004	0.000	0.000	0.000	0.000
230	A	299	LYS	1	0.963	0.971	60.316	0.110	0.110	0.000	0.000	0.000	0.000
231	A	300	LEU	0	0.007	0.006	52.952	0.004	0.004	0.000	0.000	0.000	0.000
232	A	301	ALA	0	-0.011	-0.012	57.682	0.004	0.004	0.000	0.000	0.000	0.000
233	A	302	ALA	0	-0.049	-0.020	59.007	0.005	0.005	0.000	0.000	0.000	0.000
234	A	303	LYS	1	0.849	0.929	56.155	0.110	0.110	0.000	0.000	0.000	0.000
235	A	304	GLU	-1	-0.873	-0.936	55.061	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	305	GLY	0	0.020	0.011	57.869	0.001	0.001	0.000	0.000	0.000	0.000
237	A	306	LYS	1	0.828	0.940	53.822	0.110	0.110	0.000	0.000	0.000	0.000
238	A	307	ILE	0	0.037	-0.004	59.398	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	308	GLU	-1	-0.770	-0.871	60.584	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	309	ILE	0	0.010	0.016	55.562	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	310	PHE	0	-0.002	0.000	59.672	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	311	ARG	1	0.856	0.910	62.177	0.081	0.081	0.000	0.000	0.000	0.000
243	A	312	HIS	1	0.853	0.915	60.861	0.105	0.105	0.000	0.000	0.000	0.000
244	A	313	ILE	0	-0.004	0.008	57.711	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	314	LEU	0	0.008	-0.005	61.959	0.000	0.000	0.000	0.000	0.000	0.000
246	A	315	GLN	0	-0.071	-0.033	65.483	0.001	0.001	0.000	0.000	0.000	0.000
247	A	316	ARG	1	0.764	0.848	59.218	0.136	0.136	0.000	0.000	0.000	0.000
248	A	317	GLU	-1	-0.989	-0.982	64.995	-0.117	-0.117	0.000	0.000	0.000	0.000
249	A	318	PHE	-1	-0.986	-0.978	66.603	-0.104	-0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:ASP)