FMO DATABASE

FMODB ID: 5Y39Z

Calculation Name: 2X8X-X-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X8X

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DI03

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2441629.494699
FMO2-HF: Nuclear repulsion	2351333.96054
FMO2-HF: Total energy	-90295.53416
FMO2-MP2: Total energy	-90565.3685

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:67:ASP)

Summations of interaction energy for fragment #1(A:67: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.
4.524	6.292	-0.019	-0.84	-0.908	0.002

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.136 / q_NPA : -0.079

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	69	PRO	0	-0.009	-0.006	3.884	0.702	2.458	-0.018	-0.832	-0.906	0.002
36	A	102	THR	0	0.062	-0.002	4.384	-0.545	-0.533	-0.001	-0.008	-0.002	0.000
4	A	70	LYS	1	0.960	0.964	4.975	4.061	4.061	0.000	0.000	0.000	0.000
5	A	71	VAL	0	0.002	0.000	8.318	0.184	0.184	0.000	0.000	0.000	0.000
6	A	72	LEU	0	-0.010	0.007	11.928	0.295	0.295	0.000	0.000	0.000	0.000
7	A	73	ILE	0	-0.017	-0.007	14.162	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	74	ALA	0	0.007	0.016	16.830	0.115	0.115	0.000	0.000	0.000	0.000
9	A	75	GLU	-1	-0.803	-0.896	20.632	-0.374	-0.374	0.000	0.000	0.000	0.000
10	A	76	VAL	0	0.007	-0.006	18.564	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	77	VAL	0	-0.011	0.019	21.366	0.055	0.055	0.000	0.000	0.000	0.000
12	A	78	VAL	0	0.029	0.017	23.021	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	79	GLU	-1	-0.845	-0.925	25.106	-0.314	-0.314	0.000	0.000	0.000	0.000
14	A	80	GLY	0	0.025	0.006	27.052	0.019	0.019	0.000	0.000	0.000	0.000
15	A	81	ALA	0	-0.015	-0.001	27.907	0.028	0.028	0.000	0.000	0.000	0.000
16	A	82	THR	0	0.025	0.012	29.936	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	83	PRO	0	0.050	0.003	31.638	0.017	0.017	0.000	0.000	0.000	0.000
18	A	84	GLU	-1	-0.910	-0.950	31.541	0.178	0.178	0.000	0.000	0.000	0.000
19	A	85	LEU	0	-0.036	-0.016	28.891	0.030	0.030	0.000	0.000	0.000	0.000
20	A	86	GLU	-1	-0.924	-0.964	27.491	0.006	0.006	0.000	0.000	0.000	0.000
21	A	87	GLN	0	0.011	-0.002	26.475	0.020	0.020	0.000	0.000	0.000	0.000
22	A	88	LEU	0	0.029	0.025	25.615	0.033	0.033	0.000	0.000	0.000	0.000
23	A	89	VAL	0	-0.016	-0.012	21.976	0.057	0.057	0.000	0.000	0.000	0.000
24	A	90	TYR	0	-0.035	-0.040	21.800	0.043	0.043	0.000	0.000	0.000	0.000
25	A	91	GLN	0	-0.037	-0.004	22.147	0.013	0.013	0.000	0.000	0.000	0.000
26	A	92	VAL	0	-0.041	-0.020	20.183	0.068	0.068	0.000	0.000	0.000	0.000
27	A	93	ILE	0	-0.046	0.008	17.070	0.128	0.128	0.000	0.000	0.000	0.000
28	A	94	SER	0	-0.075	-0.065	12.876	0.017	0.017	0.000	0.000	0.000	0.000
29	A	95	THR	0	-0.044	-0.040	13.346	-0.179	-0.179	0.000	0.000	0.000	0.000
30	A	96	ARG	1	0.804	0.884	14.991	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	97	PRO	0	0.031	0.022	17.283	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	98	GLY	0	0.006	0.014	18.827	0.093	0.093	0.000	0.000	0.000	0.000
33	A	99	SER	0	-0.051	-0.020	14.177	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	100	THR	0	-0.003	-0.015	9.532	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	101	THR	0	0.004	-0.001	9.434	0.323	0.323	0.000	0.000	0.000	0.000
37	A	103	ARG	1	0.914	0.941	7.641	1.521	1.521	0.000	0.000	0.000	0.000
38	A	104	THR	0	0.031	0.017	4.866	-0.341	-0.341	0.000	0.000	0.000	0.000
39	A	105	GLN	0	0.036	0.045	6.728	0.064	0.064	0.000	0.000	0.000	0.000
40	A	106	LEU	0	0.032	0.018	9.100	0.123	0.123	0.000	0.000	0.000	0.000
41	A	107	GLN	0	0.013	0.022	10.921	-0.207	-0.207	0.000	0.000	0.000	0.000
42	A	108	GLN	0	0.000	-0.001	7.835	-0.326	-0.326	0.000	0.000	0.000	0.000
43	A	109	ASP	-1	-0.689	-0.801	12.575	0.460	0.460	0.000	0.000	0.000	0.000
44	A	110	THR	0	-0.034	-0.033	15.070	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	111	ASN	0	0.003	-0.005	14.583	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	112	ALA	0	0.008	0.007	16.683	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	113	ILE	0	0.041	0.023	18.398	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	114	PHE	0	-0.003	0.014	20.443	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	115	ALA	0	0.004	0.009	20.549	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.005	-0.015	22.445	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	117	GLY	0	-0.002	0.010	25.206	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	118	PHE	0	0.035	0.012	27.470	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	119	PHE	0	-0.033	-0.020	25.042	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	120	ALA	0	-0.005	0.004	27.038	0.038	0.038	0.000	0.000	0.000	0.000
55	A	121	ASP	-1	-0.887	-0.961	24.482	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	122	VAL	0	-0.038	-0.012	19.961	0.007	0.007	0.000	0.000	0.000	0.000
57	A	123	ASN	0	-0.042	-0.009	19.708	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	124	ALA	0	0.010	0.010	15.998	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	125	VAL	0	-0.028	-0.019	17.403	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	126	PRO	0	-0.011	0.002	15.534	0.051	0.051	0.000	0.000	0.000	0.000
61	A	127	ARG	1	0.846	0.904	18.273	0.509	0.509	0.000	0.000	0.000	0.000
62	A	128	ASP	-1	-0.861	-0.915	20.196	-1.292	-1.292	0.000	0.000	0.000	0.000
63	A	129	THR	0	-0.088	-0.061	22.494	0.085	0.085	0.000	0.000	0.000	0.000
64	A	130	PRO	0	0.006	-0.009	25.121	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	131	LEU	0	-0.018	0.000	24.634	0.008	0.008	0.000	0.000	0.000	0.000
66	A	132	GLY	0	0.011	0.013	21.518	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	133	VAL	0	0.019	0.008	16.375	0.041	0.041	0.000	0.000	0.000	0.000
68	A	134	ARG	1	0.866	0.929	19.380	0.577	0.577	0.000	0.000	0.000	0.000
69	A	135	ILE	0	-0.035	-0.016	15.177	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	136	THR	0	0.029	0.008	19.050	0.068	0.068	0.000	0.000	0.000	0.000
71	A	137	PHE	0	-0.004	-0.010	16.058	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	138	VAL	0	0.017	0.012	21.367	0.031	0.031	0.000	0.000	0.000	0.000
73	A	139	VAL	0	-0.024	-0.009	23.452	0.036	0.036	0.000	0.000	0.000	0.000
74	A	140	ARG	1	0.957	0.975	25.561	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	141	PRO	0	0.011	0.000	28.575	0.039	0.039	0.000	0.000	0.000	0.000
76	A	142	TYR	0	-0.012	0.007	28.243	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	143	PRO	0	-0.002	-0.001	32.866	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	144	VAL	0	-0.033	-0.014	36.542	0.018	0.018	0.000	0.000	0.000	0.000
79	A	145	LEU	0	-0.020	0.002	38.609	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	146	ARG	1	0.903	0.949	40.351	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	147	ALA	0	0.036	0.011	43.761	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	148	VAL	0	-0.009	0.008	41.642	0.003	0.003	0.000	0.000	0.000	0.000
83	A	149	GLN	0	0.004	0.010	44.224	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	150	VAL	0	-0.031	-0.014	45.273	0.009	0.009	0.000	0.000	0.000	0.000
85	A	151	ALA	0	0.041	0.026	46.934	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	152	GLY	0	0.006	-0.006	47.699	0.010	0.010	0.000	0.000	0.000	0.000
87	A	153	ASN	0	-0.059	-0.035	49.657	0.003	0.003	0.000	0.000	0.000	0.000
88	A	154	GLN	0	-0.053	-0.052	51.270	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	155	VAL	0	-0.005	-0.013	52.450	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	156	LEU	0	-0.038	0.004	47.098	0.003	0.003	0.000	0.000	0.000	0.000
91	A	157	THR	0	0.045	0.020	51.534	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	158	GLN	0	0.040	-0.004	48.104	0.008	0.008	0.000	0.000	0.000	0.000
93	A	159	GLU	-1	-0.889	-0.958	50.671	0.131	0.131	0.000	0.000	0.000	0.000
94	A	160	LYS	1	0.859	0.930	49.195	-0.191	-0.191	0.000	0.000	0.000	0.000
95	A	161	VAL	0	0.013	0.002	45.450	0.013	0.013	0.000	0.000	0.000	0.000
96	A	162	ASN	0	0.011	0.000	46.459	0.008	0.008	0.000	0.000	0.000	0.000
97	A	163	GLU	-1	-0.878	-0.926	47.466	0.189	0.189	0.000	0.000	0.000	0.000
98	A	164	ILE	0	-0.059	-0.025	43.319	0.009	0.009	0.000	0.000	0.000	0.000
99	A	165	PHE	0	-0.003	-0.012	39.398	0.018	0.018	0.000	0.000	0.000	0.000
100	A	166	ALA	0	0.032	0.028	42.994	0.000	0.000	0.000	0.000	0.000	0.000
101	A	167	PRO	0	-0.031	-0.020	41.917	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	168	GLN	0	-0.034	-0.027	38.260	0.003	0.003	0.000	0.000	0.000	0.000
103	A	169	ILE	0	-0.035	-0.002	40.056	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	170	GLY	0	-0.029	-0.009	42.338	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	171	ARG	1	0.847	0.905	36.739	-0.233	-0.233	0.000	0.000	0.000	0.000
106	A	172	THR	0	-0.020	-0.013	32.158	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	173	LEU	0	0.020	0.025	34.266	0.021	0.021	0.000	0.000	0.000	0.000
108	A	174	ASN	0	0.036	-0.001	29.270	0.026	0.026	0.000	0.000	0.000	0.000
109	A	175	LEU	0	0.026	0.006	29.469	0.002	0.002	0.000	0.000	0.000	0.000
110	A	176	ARG	1	0.846	0.922	24.589	-0.636	-0.636	0.000	0.000	0.000	0.000
111	A	177	GLU	-1	-0.862	-0.920	31.550	0.290	0.290	0.000	0.000	0.000	0.000
112	A	178	LEU	0	0.036	0.028	34.767	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	179	GLN	0	-0.006	-0.009	32.885	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	180	ALA	0	0.020	0.005	35.263	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	181	GLY	0	-0.037	-0.007	36.840	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.037	0.014	36.707	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	183	GLU	-1	-0.799	-0.893	36.605	0.367	0.367	0.000	0.000	0.000	0.000
118	A	184	LYS	1	0.847	0.929	39.625	-0.301	-0.301	0.000	0.000	0.000	0.000
119	A	185	ILE	0	0.021	0.025	42.662	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	186	ASN	0	0.008	-0.022	39.256	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	187	THR	0	-0.057	-0.032	42.138	0.003	0.003	0.000	0.000	0.000	0.000
122	A	188	PHE	0	-0.023	0.006	44.636	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	189	TYR	0	-0.021	-0.032	45.850	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	190	ARG	1	0.903	0.955	41.962	-0.324	-0.324	0.000	0.000	0.000	0.000
125	A	191	ASP	-1	-0.868	-0.939	46.702	0.281	0.281	0.000	0.000	0.000	0.000
126	A	192	ASN	0	-0.093	-0.051	49.322	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	193	GLY	0	0.008	0.019	51.200	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	194	TYR	0	0.005	0.006	50.704	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	195	ILE	0	-0.029	-0.037	48.542	0.007	0.007	0.000	0.000	0.000	0.000
130	A	196	LEU	0	-0.015	0.009	47.192	0.011	0.011	0.000	0.000	0.000	0.000
131	A	197	GLY	0	-0.021	0.012	46.751	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	198	GLN	0	-0.033	-0.023	40.367	0.009	0.009	0.000	0.000	0.000	0.000
133	A	199	VAL	0	0.030	0.004	39.932	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	200	VAL	0	-0.059	-0.025	40.230	0.015	0.015	0.000	0.000	0.000	0.000
135	A	201	GLY	0	0.002	0.000	38.014	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	202	THR	0	-0.043	-0.023	33.544	0.026	0.026	0.000	0.000	0.000	0.000
137	A	203	PRO	0	-0.002	-0.004	35.109	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	204	GLN	0	-0.049	-0.025	36.396	0.001	0.001	0.000	0.000	0.000	0.000
139	A	205	VAL	0	-0.023	-0.012	35.016	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	206	ASP	-1	-0.821	-0.890	37.716	0.082	0.082	0.000	0.000	0.000	0.000
141	A	207	PRO	0	-0.038	-0.050	38.245	0.005	0.005	0.000	0.000	0.000	0.000
142	A	208	ASP	-1	-0.887	-0.940	39.294	0.068	0.068	0.000	0.000	0.000	0.000
143	A	209	GLY	0	-0.006	-0.008	39.773	0.001	0.001	0.000	0.000	0.000	0.000
144	A	210	VAL	0	0.001	0.014	40.797	0.014	0.014	0.000	0.000	0.000	0.000
145	A	211	VAL	0	-0.007	-0.010	38.688	0.003	0.003	0.000	0.000	0.000	0.000
146	A	212	THR	0	0.039	0.027	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	213	LEU	0	-0.019	-0.012	39.935	0.014	0.014	0.000	0.000	0.000	0.000
148	A	214	GLN	0	0.047	0.030	42.082	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	215	VAL	0	0.006	0.006	43.250	0.018	0.018	0.000	0.000	0.000	0.000
150	A	216	ALA	0	-0.038	-0.013	45.586	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	217	GLU	-1	-0.675	-0.817	47.018	0.182	0.182	0.000	0.000	0.000	0.000
152	A	218	GLY	0	0.052	0.027	49.715	0.003	0.003	0.000	0.000	0.000	0.000
153	A	219	VAL	0	-0.059	-0.032	50.995	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	220	VAL	0	0.030	0.018	54.453	0.003	0.003	0.000	0.000	0.000	0.000
155	A	221	GLU	-1	-0.845	-0.918	55.368	0.127	0.127	0.000	0.000	0.000	0.000
156	A	222	GLN	0	-0.032	-0.025	57.868	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	223	VAL	0	0.036	0.020	59.459	0.008	0.008	0.000	0.000	0.000	0.000
158	A	224	THR	0	-0.047	-0.037	60.600	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	225	TYR	0	0.001	-0.004	62.318	0.004	0.004	0.000	0.000	0.000	0.000
160	A	226	ARG	1	0.828	0.877	57.278	-0.156	-0.156	0.000	0.000	0.000	0.000
161	A	227	PHE	0	0.048	0.025	64.594	0.004	0.004	0.000	0.000	0.000	0.000
162	A	228	LEU	0	-0.022	-0.005	62.061	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	229	ASN	0	-0.001	-0.024	66.736	0.003	0.003	0.000	0.000	0.000	0.000
164	A	230	LYS	1	0.977	0.974	65.651	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	231	GLU	-1	-0.910	-0.942	65.355	0.136	0.136	0.000	0.000	0.000	0.000
166	A	232	GLY	0	-0.014	-0.008	62.653	0.007	0.007	0.000	0.000	0.000	0.000
167	A	233	GLU	-1	-0.876	-0.923	62.914	0.141	0.141	0.000	0.000	0.000	0.000
168	A	234	PRO	0	-0.011	-0.015	64.366	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	235	THR	0	-0.031	-0.012	66.991	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	236	LYS	1	0.888	0.944	70.585	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	237	GLN	0	-0.040	-0.017	71.431	0.001	0.001	0.000	0.000	0.000	0.000
172	A	238	ARG	1	0.770	0.863	73.060	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	239	THR	0	0.002	0.004	72.575	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	240	ARG	1	0.944	0.966	74.486	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	241	ASP	-1	-0.781	-0.889	70.967	0.105	0.105	0.000	0.000	0.000	0.000
176	A	242	PHE	0	-0.033	-0.026	71.567	0.003	0.003	0.000	0.000	0.000	0.000
177	A	243	VAL	0	-0.060	-0.034	73.766	0.000	0.000	0.000	0.000	0.000	0.000
178	A	244	ILE	0	0.051	0.030	67.677	0.003	0.003	0.000	0.000	0.000	0.000
179	A	245	SER	0	0.024	0.005	68.422	0.003	0.003	0.000	0.000	0.000	0.000
180	A	246	ARG	1	0.901	0.952	69.179	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.861	-0.926	69.416	0.114	0.114	0.000	0.000	0.000	0.000
182	A	248	MET	0	-0.112	-0.035	62.939	0.005	0.005	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.814	-0.895	64.031	0.130	0.130	0.000	0.000	0.000	0.000
184	A	250	THR	0	-0.125	-0.091	59.153	0.003	0.003	0.000	0.000	0.000	0.000
185	A	251	GLN	0	-0.022	-0.015	62.035	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	252	PRO	0	-0.018	-0.028	61.063	0.004	0.004	0.000	0.000	0.000	0.000
187	A	253	GLY	0	-0.021	-0.002	59.730	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	254	VAL	0	-0.026	0.004	58.578	0.001	0.001	0.000	0.000	0.000	0.000
189	A	255	VAL	0	-0.002	-0.003	53.014	0.003	0.003	0.000	0.000	0.000	0.000
190	A	256	LEU	0	0.021	0.012	52.795	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	257	ASN	0	-0.028	-0.029	53.439	0.012	0.012	0.000	0.000	0.000	0.000
192	A	258	GLN	0	0.035	0.012	51.896	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	259	LYS	1	0.917	0.941	54.127	-0.219	-0.219	0.000	0.000	0.000	0.000
194	A	260	THR	0	0.041	0.030	58.102	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	261	VAL	0	0.055	0.035	56.966	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	262	GLN	0	-0.038	-0.024	56.999	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	263	ALA	0	-0.043	-0.018	60.225	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	264	ASP	-1	-0.713	-0.819	62.745	0.142	0.142	0.000	0.000	0.000	0.000
199	A	265	LEU	0	-0.006	-0.008	59.545	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	266	ARG	1	0.909	0.964	60.987	-0.171	-0.171	0.000	0.000	0.000	0.000
201	A	267	ARG	1	0.872	0.913	65.657	-0.139	-0.139	0.000	0.000	0.000	0.000
202	A	268	LEU	0	-0.014	-0.014	65.483	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	269	PHE	0	-0.035	-0.013	66.915	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	270	GLU	-1	-0.948	-0.981	69.095	0.133	0.133	0.000	0.000	0.000	0.000
205	A	271	LEU	0	-0.060	-0.011	71.972	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	272	GLY	0	-0.003	0.006	72.806	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	273	LEU	0	-0.038	-0.022	72.753	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.030	-0.022	68.545	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	275	GLU	-1	-0.911	-0.957	69.158	0.131	0.131	0.000	0.000	0.000	0.000
210	A	276	ASP	-1	-0.880	-0.940	62.678	0.174	0.174	0.000	0.000	0.000	0.000
211	A	277	VAL	0	-0.019	-0.010	62.829	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	278	GLN	0	-0.039	-0.015	58.244	0.012	0.012	0.000	0.000	0.000	0.000
213	A	279	VAL	0	0.003	-0.001	55.923	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	280	ALA	0	-0.016	-0.003	54.403	0.009	0.009	0.000	0.000	0.000	0.000
215	A	281	LEU	0	-0.013	-0.013	51.104	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	282	GLU	-1	-0.796	-0.855	52.050	0.169	0.169	0.000	0.000	0.000	0.000
217	A	283	PRO	0	-0.013	-0.016	48.896	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	284	GLY	0	0.000	0.013	51.377	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	285	GLN	0	-0.023	-0.033	52.559	0.001	0.001	0.000	0.000	0.000	0.000
220	A	286	ASN	0	-0.035	-0.012	50.334	0.005	0.005	0.000	0.000	0.000	0.000
221	A	287	PRO	0	0.035	0.013	47.498	0.005	0.005	0.000	0.000	0.000	0.000
222	A	288	ARG	1	0.846	0.912	44.308	-0.168	-0.168	0.000	0.000	0.000	0.000
223	A	289	ARG	1	0.849	0.942	48.437	-0.136	-0.136	0.000	0.000	0.000	0.000
224	A	290	VAL	0	0.031	0.016	51.023	0.004	0.004	0.000	0.000	0.000	0.000
225	A	291	ASN	0	0.031	0.038	53.502	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	292	LEU	0	0.017	0.004	55.829	0.008	0.008	0.000	0.000	0.000	0.000
227	A	293	ILE	0	-0.029	-0.011	56.548	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	294	LEU	0	0.004	0.003	58.978	0.006	0.006	0.000	0.000	0.000	0.000
229	A	295	ASN	0	-0.026	-0.026	58.258	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	296	ILE	0	-0.016	-0.001	62.269	0.004	0.004	0.000	0.000	0.000	0.000
231	A	297	LYS	1	0.905	0.964	62.956	-0.159	-0.159	0.000	0.000	0.000	0.000
232	A	298	GLU	-1	-0.755	-0.891	67.866	0.112	0.112	0.000	0.000	0.000	0.000
233	A	299	ARG	1	0.926	0.975	71.421	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	300	ASN	0	-0.052	-0.008	73.732	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	301	THR	-1	-0.938	-0.964	76.120	0.102	0.102	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)