FMO DATABASE

FMODB ID: G4N91

Calculation Name: 5SVK-A-Xray549

Preferred Name: P2X purinoceptor 3

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-triphosphate | (carbamoylmethyl-carboxymethyl-amino)-acetic acid | 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-glucopyranose | 1,2-ethanediol

Ligand 3-letter code: ATP | MHA | NAG | GLC | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5SVK

Chain ID: A

ChEMBL ID: CHEMBL2998

UniProt ID: P56373

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4587692.939601
FMO2-HF: Nuclear repulsion	4445844.639026
FMO2-HF: Total energy	-141848.300575
FMO2-MP2: Total energy	-142256.464038

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:7:PHE)

Summations of interaction energy for fragment #1(A:7: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.
-7.504	-4.718	3.983	-1.642	-5.127	0.005

Interaction energy analysis for fragmet #1(A:7:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.922

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	9	THR	0	0.045	0.032	2.823	2.417	5.138	3.984	-1.623	-5.082	0.005
4	A	10	TYR	0	-0.018	-0.012	5.489	-1.040	-0.975	-0.001	-0.019	-0.045	0.000
5	A	11	GLU	-1	-0.907	-0.941	8.157	-28.228	-28.228	0.000	0.000	0.000	0.000
6	A	12	THR	0	0.001	-0.018	10.382	1.238	1.238	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.002	0.017	13.914	0.122	0.122	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.951	0.967	16.243	13.778	13.778	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.003	0.001	17.810	0.768	0.768	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.004	0.004	21.315	0.141	0.141	0.000	0.000	0.000	0.000
11	A	17	VAL	0	-0.006	0.000	24.771	0.083	0.083	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.030	0.011	27.244	0.300	0.300	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.949	0.964	30.702	9.309	9.309	0.000	0.000	0.000	0.000
14	A	20	SER	0	0.016	0.026	33.594	0.283	0.283	0.000	0.000	0.000	0.000
15	A	21	TRP	0	0.101	0.036	36.399	-0.197	-0.197	0.000	0.000	0.000	0.000
16	A	22	THR	0	0.003	0.007	38.885	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.046	0.008	33.004	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.008	0.010	34.883	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.009	-0.016	35.904	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	26	ILE	0	0.010	0.019	36.614	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.001	-0.012	31.206	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.908	0.949	30.562	9.800	9.800	0.000	0.000	0.000	0.000
23	A	29	VAL	0	0.024	0.022	36.394	0.024	0.024	0.000	0.000	0.000	0.000
24	A	30	VAL	0	0.021	0.010	34.933	0.014	0.014	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.001	0.002	30.142	0.092	0.092	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.012	0.010	34.898	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	33	LEU	0	0.001	0.007	37.908	0.103	0.103	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.014	0.023	32.815	0.098	0.098	0.000	0.000	0.000	0.000
29	A	35	ILE	0	0.016	0.003	32.717	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.058	-0.037	36.271	0.163	0.163	0.000	0.000	0.000	0.000
31	A	37	TYR	0	0.023	0.018	36.440	0.104	0.104	0.000	0.000	0.000	0.000
32	A	38	PHE	0	0.037	0.003	32.391	0.085	0.085	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.008	-0.005	36.961	0.056	0.056	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.025	0.004	39.308	0.126	0.126	0.000	0.000	0.000	0.000
35	A	41	TRP	0	-0.002	-0.002	39.926	0.206	0.206	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.011	0.001	35.392	0.070	0.070	0.000	0.000	0.000	0.000
37	A	43	PHE	0	-0.037	-0.020	33.886	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.033	-0.023	39.415	0.129	0.129	0.000	0.000	0.000	0.000
39	A	45	HIS	0	-0.091	-0.038	43.252	0.302	0.302	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.875	-0.936	40.476	-7.378	-7.378	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.817	0.917	41.575	6.928	6.928	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.035	0.014	36.103	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	49	TYR	0	-0.026	-0.008	36.194	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.081	-0.054	37.812	0.070	0.070	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.011	0.012	37.044	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.926	0.946	39.551	7.570	7.570	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.815	-0.910	41.985	-7.175	-7.175	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.012	-0.016	44.362	0.137	0.137	0.000	0.000	0.000	0.000
49	A	55	ALA	0	-0.023	0.009	45.737	0.122	0.122	0.000	0.000	0.000	0.000
50	A	56	ILE	0	-0.060	-0.027	47.560	0.052	0.052	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.826	-0.894	50.901	-6.192	-6.192	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.015	-0.033	53.264	0.081	0.081	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.009	0.014	56.893	0.051	0.051	0.000	0.000	0.000	0.000
54	A	60	VAL	0	0.010	-0.010	60.432	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.030	0.003	63.714	0.033	0.033	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.034	-0.034	67.322	0.035	0.035	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.917	0.948	70.210	4.362	4.362	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.031	0.037	74.018	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.913	0.949	76.672	4.137	4.137	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.071	0.037	79.925	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.002	0.013	83.121	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	68	GLY	0	0.041	0.007	86.234	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.039	-0.014	87.935	0.024	0.024	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.013	-0.038	88.308	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	71	ALA	0	-0.002	-0.004	90.995	0.016	0.016	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.034	-0.016	93.766	0.015	0.015	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.971	0.999	90.050	3.591	3.591	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.011	0.004	90.074	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	75	MET	0	-0.045	-0.001	85.921	0.009	0.009	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.833	-0.936	85.107	-3.855	-3.855	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.001	-0.012	78.998	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.034	-0.024	80.655	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.900	-0.947	82.554	-3.741	-3.741	0.000	0.000	0.000	0.000
74	A	80	TYR	0	-0.058	-0.049	79.548	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.034	-0.008	75.796	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.020	0.007	76.430	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.033	0.008	71.163	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.041	0.007	73.868	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	85	GLN	0	-0.022	-0.017	71.098	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.023	0.027	70.640	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	87	THR	0	0.042	0.030	66.362	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	88	SER	0	0.033	0.019	62.864	0.060	0.060	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.005	0.000	65.143	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.007	-0.002	67.786	0.045	0.045	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.006	-0.007	71.616	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	92	ILE	0	-0.007	0.011	74.598	0.034	0.034	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.036	-0.024	77.653	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.030	-0.042	79.828	0.011	0.011	0.000	0.000	0.000	0.000
89	A	95	LYS	1	0.841	0.922	82.449	3.880	3.880	0.000	0.000	0.000	0.000
90	A	96	MET	0	-0.046	-0.013	83.961	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.021	0.049	86.384	0.040	0.040	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.010	-0.012	87.787	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.011	-0.001	90.338	0.039	0.039	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.848	-0.921	91.990	-3.531	-3.531	0.000	0.000	0.000	0.000
95	A	101	ASN	0	-0.045	-0.022	94.335	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	GLN	0	0.069	0.048	89.996	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	103	MET	0	0.023	-0.005	93.666	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	104	GLN	0	-0.027	-0.005	89.591	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.015	0.002	93.872	0.041	0.041	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.006	0.000	95.040	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.023	0.017	91.459	0.008	0.008	0.000	0.000	0.000	0.000
102	A	108	PRO	0	0.001	0.015	96.216	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.761	-0.876	90.184	-3.621	-3.621	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.043	-0.019	93.061	0.036	0.036	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.919	-0.958	88.319	-3.691	-3.691	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.823	-0.915	92.780	-3.424	-3.424	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.928	0.978	84.941	3.821	3.821	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.032	-0.059	86.814	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.833	0.913	92.882	3.421	3.421	0.000	0.000	0.000	0.000
110	A	116	CYS	0	-0.159	-0.043	95.836	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	117	VAL	0	-0.012	-0.008	98.330	0.029	0.029	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.020	-0.002	100.480	0.025	0.025	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.790	-0.919	99.067	-3.251	-3.251	0.000	0.000	0.000	0.000
114	A	120	SER	0	-0.001	-0.009	97.417	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	121	GLN	0	0.032	0.023	95.131	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	122	CYS	0	-0.049	-0.008	93.551	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.097	0.054	91.284	0.015	0.015	0.000	0.000	0.000	0.000
118	A	124	PRO	0	-0.016	-0.017	85.795	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.889	-0.959	85.749	-3.692	-3.692	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.795	0.891	86.139	3.518	3.518	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.028	0.023	80.955	0.010	0.010	0.000	0.000	0.000	0.000
122	A	128	PRO	0	-0.040	0.001	81.878	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.045	0.025	83.789	0.038	0.038	0.000	0.000	0.000	0.000
124	A	130	GLY	0	-0.028	0.005	85.795	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	131	GLY	0	-0.016	-0.017	87.387	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	132	ILE	0	-0.008	0.005	87.108	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.003	0.000	89.386	0.048	0.048	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.042	-0.057	91.910	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.005	0.017	94.620	0.024	0.024	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.833	0.881	95.935	3.254	3.254	0.000	0.000	0.000	0.000
131	A	138	VAL	0	0.004	0.000	99.992	0.048	0.048	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.033	-0.027	101.153	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	140	TYR	0	0.047	0.033	97.656	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	141	SER	0	0.003	-0.005	101.229	0.020	0.020	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.001	-0.006	104.300	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.001	0.006	103.112	0.016	0.016	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.027	-0.001	97.282	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.857	0.930	101.218	3.173	3.173	0.000	0.000	0.000	0.000
139	A	146	THR	0	0.011	-0.032	95.988	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.794	-0.831	95.427	-3.299	-3.299	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.007	0.003	90.908	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	150	GLN	0	0.010	0.000	92.380	0.041	0.041	0.000	0.000	0.000	0.000
143	A	151	GLY	0	0.024	-0.006	90.576	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	152	TRP	0	-0.034	-0.017	87.144	0.040	0.040	0.000	0.000	0.000	0.000
145	A	154	PRO	0	0.044	0.010	94.732	0.016	0.016	0.000	0.000	0.000	0.000
146	A	155	THR	0	0.031	-0.010	91.166	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.829	-0.901	86.770	-3.768	-3.768	0.000	0.000	0.000	0.000
148	A	157	VAL	0	0.004	0.008	91.021	0.017	0.017	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.868	-0.943	86.981	-3.760	-3.760	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.020	0.007	90.659	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.040	-0.022	93.123	0.023	0.023	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.818	-0.888	86.619	-3.788	-3.788	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.014	-0.024	88.624	0.024	0.024	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.019	0.010	88.856	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.004	0.011	84.566	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.015	0.014	85.086	0.024	0.024	0.000	0.000	0.000	0.000
157	A	166	MET	0	0.024	0.008	84.997	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.846	-0.923	85.165	-3.723	-3.723	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.036	0.004	81.372	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.887	-0.919	80.518	-4.042	-4.042	0.000	0.000	0.000	0.000
161	A	170	ASN	0	-0.016	-0.018	80.256	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	171	PHE	0	-0.023	0.015	79.536	0.001	0.001	0.000	0.000	0.000	0.000
163	A	172	THR	0	-0.028	-0.015	76.998	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	173	ILE	0	0.010	0.002	71.326	0.014	0.014	0.000	0.000	0.000	0.000
165	A	174	PHE	0	-0.021	-0.008	70.372	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.021	0.000	65.981	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	176	LYS	1	0.960	1.002	65.532	4.800	4.800	0.000	0.000	0.000	0.000
168	A	177	ASN	0	-0.015	-0.026	59.505	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	178	SER	0	-0.026	-0.016	59.857	0.045	0.045	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.041	-0.020	54.233	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.881	0.924	49.324	6.363	6.363	0.000	0.000	0.000	0.000
172	A	181	PHE	0	-0.011	0.003	48.109	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	182	PRO	0	0.019	0.003	46.751	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.035	-0.004	40.211	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	184	PHE	0	-0.040	-0.040	42.100	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	185	ASN	0	-0.012	0.013	45.904	0.083	0.083	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.006	0.011	48.792	0.119	0.119	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.853	-0.936	51.177	-5.880	-5.880	0.000	0.000	0.000	0.000
179	A	188	LYS	1	0.761	0.883	54.840	5.592	5.592	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.072	0.029	57.822	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.011	-0.012	60.990	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	191	LEU	0	-0.019	-0.009	63.711	0.080	0.080	0.000	0.000	0.000	0.000
183	A	192	LEU	0	0.035	0.030	62.645	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	193	PRO	0	-0.002	-0.019	62.326	0.084	0.084	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.010	-0.001	65.559	0.033	0.033	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.006	0.017	68.338	0.079	0.079	0.000	0.000	0.000	0.000
187	A	196	THR	0	0.011	-0.019	70.268	0.063	0.063	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.022	-0.002	73.928	0.008	0.008	0.000	0.000	0.000	0.000
189	A	198	ARG	1	0.876	0.929	76.923	4.197	4.197	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.739	-0.846	72.577	-4.411	-4.411	0.000	0.000	0.000	0.000
191	A	200	MET	0	0.005	-0.005	73.083	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	201	LYS	1	0.866	0.944	75.442	4.057	4.057	0.000	0.000	0.000	0.000
193	A	202	THR	0	-0.064	-0.033	77.590	0.055	0.055	0.000	0.000	0.000	0.000
194	A	203	CYS	0	-0.072	0.022	66.581	0.063	0.063	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.933	0.956	73.853	4.237	4.237	0.000	0.000	0.000	0.000
196	A	205	PHE	0	0.025	0.026	66.786	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	206	HIS	0	-0.003	-0.010	68.877	0.045	0.045	0.000	0.000	0.000	0.000
198	A	207	PRO	0	-0.025	-0.013	65.256	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.895	-0.936	64.527	-5.068	-5.068	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.898	0.940	65.894	4.460	4.460	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.827	-0.923	68.240	-4.639	-4.639	0.000	0.000	0.000	0.000
202	A	211	PRO	0	-0.001	0.000	63.671	0.036	0.036	0.000	0.000	0.000	0.000
203	A	212	PHE	0	0.015	-0.010	60.857	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	214	PRO	0	-0.006	-0.016	68.851	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	215	ILE	0	-0.028	-0.017	70.011	0.006	0.006	0.000	0.000	0.000	0.000
206	A	216	LEU	0	0.020	0.010	68.558	0.004	0.004	0.000	0.000	0.000	0.000
207	A	217	ARG	1	0.796	0.881	73.158	4.098	4.098	0.000	0.000	0.000	0.000
208	A	218	VAL	0	0.006	0.005	75.221	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	219	GLY	0	0.059	0.010	75.785	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.891	-0.926	74.331	-4.265	-4.265	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.030	-0.012	70.330	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	222	VAL	0	-0.011	-0.005	71.720	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	223	LYS	1	0.962	0.977	73.699	4.184	4.184	0.000	0.000	0.000	0.000
214	A	224	PHE	0	-0.026	-0.024	69.016	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	225	ALA	0	-0.030	-0.007	68.956	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	226	GLY	0	-0.016	0.001	70.035	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	227	GLN	0	-0.050	-0.029	72.085	0.076	0.076	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.824	-0.921	74.935	-3.985	-3.985	0.000	0.000	0.000	0.000
219	A	229	PHE	0	0.030	0.008	78.750	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	230	ALA	0	0.027	0.017	80.202	0.013	0.013	0.000	0.000	0.000	0.000
221	A	231	LYS	1	0.917	0.954	76.705	4.243	4.243	0.000	0.000	0.000	0.000
222	A	232	LEU	0	0.003	0.004	74.591	0.005	0.005	0.000	0.000	0.000	0.000
223	A	233	ALA	0	-0.004	0.000	78.596	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.904	0.970	80.951	3.887	3.887	0.000	0.000	0.000	0.000
225	A	235	THR	0	-0.056	-0.037	77.820	0.033	0.033	0.000	0.000	0.000	0.000
226	A	236	GLY	0	0.050	0.039	77.784	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	237	GLY	0	-0.008	-0.019	73.870	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	238	VAL	0	-0.046	-0.023	67.825	0.011	0.011	0.000	0.000	0.000	0.000
229	A	239	LEU	0	-0.002	0.000	68.893	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	240	GLY	0	0.055	0.038	64.801	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	241	ILE	0	-0.051	-0.035	65.221	0.010	0.010	0.000	0.000	0.000	0.000
232	A	242	LYS	1	0.935	0.966	56.737	5.550	5.550	0.000	0.000	0.000	0.000
233	A	243	ILE	0	-0.020	-0.008	59.897	0.055	0.055	0.000	0.000	0.000	0.000
234	A	244	GLY	0	0.030	0.001	56.489	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	245	TRP	0	-0.012	-0.020	54.652	0.019	0.019	0.000	0.000	0.000	0.000
236	A	246	VAL	0	0.005	-0.003	50.364	-0.136	-0.136	0.000	0.000	0.000	0.000
237	A	247	CYS	0	-0.109	-0.015	50.854	0.065	0.065	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.763	-0.882	46.996	-7.017	-7.017	0.000	0.000	0.000	0.000
239	A	249	LEU	0	0.022	0.013	47.103	0.099	0.099	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.792	-0.882	44.041	-7.461	-7.461	0.000	0.000	0.000	0.000
241	A	251	LYS	1	0.864	0.945	47.229	6.602	6.602	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.041	0.028	51.036	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	253	TRP	0	0.052	0.000	53.909	0.076	0.076	0.000	0.000	0.000	0.000
244	A	254	ASP	-1	-0.882	-0.952	55.390	-5.564	-5.564	0.000	0.000	0.000	0.000
245	A	255	GLN	0	-0.024	-0.009	54.652	0.032	0.032	0.000	0.000	0.000	0.000
246	A	257	ILE	0	0.055	0.017	55.773	0.108	0.108	0.000	0.000	0.000	0.000
247	A	258	PRO	0	-0.037	0.013	57.874	-0.077	-0.077	0.000	0.000	0.000	0.000
248	A	259	LYS	1	1.000	0.987	57.664	5.530	5.530	0.000	0.000	0.000	0.000
249	A	260	TYR	0	0.036	0.016	60.050	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	261	SER	0	-0.100	-0.058	61.260	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	262	PHE	0	0.021	0.012	63.404	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	263	THR	0	0.012	0.005	63.566	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.808	0.885	66.714	4.461	4.461	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.015	-0.002	63.282	-0.071	-0.071	0.000	0.000	0.000	0.000
255	A	266	ASP	-1	-0.737	-0.818	66.269	-4.581	-4.581	0.000	0.000	0.000	0.000
256	A	267	SER	0	0.004	-0.010	65.756	0.065	0.065	0.000	0.000	0.000	0.000
257	A	268	VAL	0	-0.006	-0.013	67.729	0.014	0.014	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.012	-0.020	69.460	0.034	0.034	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.897	-0.952	71.935	-4.411	-4.411	0.000	0.000	0.000	0.000
260	A	271	LYS	1	0.872	0.949	66.785	4.847	4.847	0.000	0.000	0.000	0.000
261	A	272	SER	0	-0.009	0.009	73.192	0.028	0.028	0.000	0.000	0.000	0.000
262	A	273	SER	0	-0.002	-0.007	75.158	0.016	0.016	0.000	0.000	0.000	0.000
263	A	274	VAL	0	0.006	0.010	76.072	0.054	0.054	0.000	0.000	0.000	0.000
264	A	275	SER	0	-0.015	-0.011	74.517	0.020	0.020	0.000	0.000	0.000	0.000
265	A	276	PRO	0	0.042	0.023	75.211	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	277	GLY	0	-0.020	-0.025	75.202	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	278	TYR	0	-0.078	-0.011	73.249	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	279	ASN	0	0.010	-0.007	75.810	0.072	0.072	0.000	0.000	0.000	0.000
269	A	280	PHE	0	-0.003	0.005	76.479	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.870	0.922	78.544	3.955	3.955	0.000	0.000	0.000	0.000
271	A	282	PHE	0	-0.014	-0.002	80.043	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	283	ALA	0	0.022	0.002	82.161	0.045	0.045	0.000	0.000	0.000	0.000
273	A	284	LYS	1	0.924	0.982	84.756	3.682	3.682	0.000	0.000	0.000	0.000
274	A	285	TYR	0	0.047	0.017	84.016	0.045	0.045	0.000	0.000	0.000	0.000
275	A	286	TYR	0	-0.011	-0.001	88.604	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	287	LYS	1	0.851	0.911	91.106	3.543	3.543	0.000	0.000	0.000	0.000
277	A	288	MET	0	-0.046	-0.010	94.560	0.018	0.018	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.869	-0.925	97.771	-3.254	-3.254	0.000	0.000	0.000	0.000
279	A	290	ASN	0	-0.029	-0.010	100.343	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	291	GLY	0	0.044	0.008	96.697	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	292	SER	0	-0.038	-0.020	95.213	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	293	GLU	-1	-0.864	-0.928	89.770	-3.629	-3.629	0.000	0.000	0.000	0.000
283	A	294	TYR	0	-0.027	-0.015	93.230	0.024	0.024	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.832	0.911	85.528	3.702	3.702	0.000	0.000	0.000	0.000
285	A	296	THR	0	-0.025	-0.018	89.889	0.027	0.027	0.000	0.000	0.000	0.000
286	A	297	LEU	0	-0.039	-0.013	85.439	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.027	-0.023	84.958	0.040	0.040	0.000	0.000	0.000	0.000
288	A	299	LYS	1	0.881	0.949	82.864	3.808	3.808	0.000	0.000	0.000	0.000
289	A	300	ALA	0	-0.008	0.000	80.830	0.039	0.039	0.000	0.000	0.000	0.000
290	A	301	PHE	0	0.033	-0.001	80.073	-0.058	-0.058	0.000	0.000	0.000	0.000
291	A	302	GLY	0	0.060	0.018	78.246	0.036	0.036	0.000	0.000	0.000	0.000
292	A	303	ILE	0	-0.009	0.013	73.579	-0.036	-0.036	0.000	0.000	0.000	0.000
293	A	304	ARG	1	0.924	0.966	68.038	4.686	4.686	0.000	0.000	0.000	0.000
294	A	305	PHE	0	0.024	0.001	69.670	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	306	ASP	-1	-0.855	-0.944	64.679	-5.004	-5.004	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.035	-0.014	62.957	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	308	LEU	0	-0.022	-0.003	59.798	-0.092	-0.092	0.000	0.000	0.000	0.000
298	A	309	VAL	0	-0.026	-0.015	56.840	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	310	TYR	0	-0.015	0.011	53.486	-0.105	-0.105	0.000	0.000	0.000	0.000
300	A	311	GLY	0	0.039	0.002	52.465	0.086	0.086	0.000	0.000	0.000	0.000
301	A	312	ASN	0	-0.056	-0.019	46.982	-0.229	-0.229	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.037	0.038	47.577	0.099	0.099	0.000	0.000	0.000	0.000
303	A	314	GLY	0	0.019	0.006	44.238	-0.166	-0.166	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.824	0.898	42.943	7.321	7.321	0.000	0.000	0.000	0.000
305	A	316	PHE	0	0.023	0.004	36.805	-0.220	-0.220	0.000	0.000	0.000	0.000
306	A	317	ASN	0	-0.017	-0.012	35.102	-0.254	-0.254	0.000	0.000	0.000	0.000
307	A	318	ILE	0	0.063	0.035	31.922	-0.072	-0.072	0.000	0.000	0.000	0.000
308	A	319	ILE	0	0.048	0.027	29.872	-0.267	-0.267	0.000	0.000	0.000	0.000
309	A	320	PRO	0	0.006	0.009	31.007	-0.316	-0.316	0.000	0.000	0.000	0.000
310	A	321	THR	0	0.039	0.018	33.058	0.003	0.003	0.000	0.000	0.000	0.000
311	A	322	ILE	0	-0.003	0.014	27.180	-0.109	-0.109	0.000	0.000	0.000	0.000
312	A	323	ILE	0	0.000	0.005	27.700	-0.248	-0.248	0.000	0.000	0.000	0.000
313	A	324	SER	0	0.024	0.005	29.183	-0.179	-0.179	0.000	0.000	0.000	0.000
314	A	325	SER	0	-0.048	-0.036	30.685	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	326	VAL	0	-0.006	-0.003	24.396	-0.148	-0.148	0.000	0.000	0.000	0.000
316	A	327	ALA	0	0.012	0.005	27.077	-0.238	-0.238	0.000	0.000	0.000	0.000
317	A	328	ALA	0	0.006	0.012	29.017	0.046	0.046	0.000	0.000	0.000	0.000
318	A	329	PHE	0	-0.020	-0.033	27.116	0.047	0.047	0.000	0.000	0.000	0.000
319	A	330	THR	0	-0.019	-0.001	24.109	-0.281	-0.281	0.000	0.000	0.000	0.000
320	A	331	SER	0	0.011	-0.004	26.181	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	332	VAL	0	-0.046	-0.021	28.593	0.237	0.237	0.000	0.000	0.000	0.000
322	A	333	GLY	0	0.007	0.013	26.924	0.138	0.138	0.000	0.000	0.000	0.000
323	A	334	VAL	0	0.038	0.024	27.971	0.010	0.010	0.000	0.000	0.000	0.000
324	A	335	GLY	0	0.011	0.001	29.941	0.186	0.186	0.000	0.000	0.000	0.000
325	A	336	THR	0	-0.041	-0.038	26.936	0.212	0.212	0.000	0.000	0.000	0.000
326	A	337	VAL	0	0.071	0.045	28.657	0.141	0.141	0.000	0.000	0.000	0.000
327	A	338	LEU	0	0.014	0.014	30.738	0.209	0.209	0.000	0.000	0.000	0.000
328	A	339	CYS	0	-0.048	-0.029	31.684	0.261	0.261	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.780	-0.884	27.816	-10.788	-10.788	0.000	0.000	0.000	0.000
330	A	341	ILE	0	-0.016	-0.002	31.376	0.201	0.201	0.000	0.000	0.000	0.000
331	A	342	ILE	0	0.016	0.009	34.410	0.247	0.247	0.000	0.000	0.000	0.000
332	A	343	LEU	0	-0.041	-0.022	31.102	0.197	0.197	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.016	-0.022	29.383	0.073	0.073	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.063	-0.031	33.771	0.133	0.133	0.000	0.000	0.000	0.000
335	A	346	PHE	0	0.000	0.007	37.321	0.213	0.213	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.019	0.002	36.521	0.153	0.153	0.000	0.000	0.000	0.000
337	A	348	LYS	1	0.940	0.989	39.498	6.692	6.692	0.000	0.000	0.000	0.000
338	A	349	GLY	0	-0.002	-0.010	38.036	0.075	0.075	0.000	0.000	0.000	0.000
339	A	350	ALA	0	-0.020	-0.004	35.718	-0.196	-0.196	0.000	0.000	0.000	0.000
340	A	351	ASP	-1	-0.772	-0.892	34.074	-8.450	-8.450	0.000	0.000	0.000	0.000
341	A	352	GLN	0	-0.016	0.001	33.186	-0.294	-0.294	0.000	0.000	0.000	0.000
342	A	353	TYR	0	-0.024	-0.026	30.672	-0.324	-0.324	0.000	0.000	0.000	0.000
343	A	354	LYS	1	0.885	0.934	29.275	8.223	8.223	0.000	0.000	0.000	0.000
344	A	355	ALA	0	0.047	0.025	28.608	-0.297	-0.297	0.000	0.000	0.000	0.000
345	A	356	LYS	1	0.893	0.948	26.981	9.760	9.760	0.000	0.000	0.000	0.000
346	A	357	LYS	1	0.768	0.885	24.912	10.921	10.921	0.000	0.000	0.000	0.000
347	A	358	PHE	0	-0.025	-0.020	23.925	-0.399	-0.399	0.000	0.000	0.000	0.000
348	A	359	GLU	-1	-0.929	-0.953	20.289	-12.853	-12.853	0.000	0.000	0.000	0.000
349	A	360	GLU	-1	-0.985	-0.988	23.166	-10.024	-10.024	0.000	0.000	0.000	0.000
350	A	361	VAL	0	-0.019	-0.019	20.336	-0.063	-0.063	0.000	0.000	0.000	0.000
351	A	362	ASN	0	-0.093	-0.056	23.718	0.415	0.415	0.000	0.000	0.000	0.000
352	A	363	GLU	-2	-1.886	-1.917	21.581	-23.446	-23.446	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PHE)