FMO DATABASE

FMODB ID: 89LYY

Calculation Name: 3EET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EET

Chain ID: A

ChEMBL ID:

UniProt ID: Q82IF8

Base Structure: X-ray

Registration Date: 2023-09-24

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2786455.874445
FMO2-HF: Nuclear repulsion	2691314.607985
FMO2-HF: Total energy	-95141.26646
FMO2-MP2: Total energy	-95418.475798

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:-4:TYR)

Summations of interaction energy for fragment #1(A:-4:TYR)

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.
-33.942	-14.074	14.327	-11.804	-22.387	-0.025

Interaction energy analysis for fragmet #1(A:-4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.008

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	5	GLU	-1	-0.884	-0.935	46.687	0.007	0.007	0.000	0.000	0.000	0.000
4	A	6	GLN	0	0.006	0.008	38.775	0.000	0.000	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.084	0.033	39.831	0.000	0.000	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.061	0.023	41.756	0.001	0.001	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.030	0.010	34.968	0.002	0.002	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.034	0.009	35.164	0.002	0.002	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.851	0.925	38.463	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.017	-0.004	40.109	0.002	0.002	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.016	0.003	35.230	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.010	-0.020	36.505	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.844	-0.899	38.003	0.024	0.024	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.019	-0.020	37.129	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.856	0.913	32.174	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.944	0.979	35.277	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.960	0.982	37.820	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.006	-0.010	31.903	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.084	-0.040	32.956	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.935	-0.955	34.858	0.033	0.033	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.007	0.014	36.328	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.051	-0.042	37.325	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.106	-0.036	36.326	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.059	0.026	34.791	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.059	0.013	29.411	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	HIS	0	-0.032	-0.032	26.790	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	29	THR	0	0.004	0.024	31.449	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.824	0.890	34.053	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.024	0.007	33.857	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.024	0.010	36.349	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.004	-0.003	38.754	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.039	-0.001	37.862	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.009	0.002	40.879	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.952	0.983	43.038	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.010	0.007	38.836	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.886	0.926	43.415	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.925	-0.950	45.883	0.012	0.012	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-1.020	-1.018	45.021	0.021	0.021	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.097	-0.068	42.691	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.021	0.035	47.155	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.071	-0.024	43.714	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.037	0.005	45.123	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.820	-0.927	42.474	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.031	0.014	40.037	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.012	0.011	39.947	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.042	0.019	39.941	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.021	-0.007	35.742	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.877	-0.977	35.327	0.006	0.006	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.001	0.010	35.146	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.895	0.945	32.612	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.905	0.948	31.324	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.005	0.027	30.194	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.017	0.010	29.877	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.062	-0.021	27.832	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.003	0.010	25.737	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.809	-0.881	25.054	0.038	0.038	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.002	0.014	24.147	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.041	-0.020	25.071	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.012	-0.003	28.203	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.803	-0.897	24.425	0.070	0.070	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.011	0.002	27.211	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.823	0.897	27.032	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.013	-0.005	28.547	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.004	0.007	30.504	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.005	0.004	33.245	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.011	0.005	33.820	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.014	-0.021	30.979	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.005	0.012	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.077	0.050	29.841	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.899	0.954	21.667	-0.090	-0.090	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.878	-0.928	26.075	0.090	0.090	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.882	0.940	23.776	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.045	0.027	20.606	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.004	0.001	23.401	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.021	-0.004	20.421	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.871	0.942	17.038	-0.267	-0.267	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.927	0.951	18.583	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.054	0.034	13.018	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.049	-0.023	16.361	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.789	0.892	11.573	0.081	0.081	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.019	-0.029	17.582	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.058	0.035	18.344	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.062	-0.020	20.426	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.923	0.965	21.530	0.085	0.085	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.008	0.013	20.287	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.908	-0.936	23.093	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.101	-0.077	22.722	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.055	0.029	22.307	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.015	-0.005	18.853	0.006	0.006	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.032	0.021	14.919	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.041	0.022	10.280	0.009	0.009	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.010	0.005	11.573	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.830	0.933	12.567	0.007	0.007	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.023	-0.011	11.171	0.065	0.065	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.751	-0.864	9.502	-0.427	-0.427	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.002	-0.001	12.794	0.049	0.049	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.030	-0.006	15.382	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.925	-0.967	18.781	0.078	0.078	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.038	0.011	20.049	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.071	-0.027	22.304	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.034	-0.005	16.756	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.942	0.959	18.749	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.042	0.011	14.915	0.031	0.031	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.080	-0.032	13.032	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	107	TRP	0	0.005	-0.030	8.579	0.063	0.063	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.938	-0.940	6.915	1.210	1.210	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.009	-0.033	6.076	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	110	HIS	0	-0.038	-0.003	6.400	0.471	0.471	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.017	-0.014	7.634	-0.350	-0.350	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.919	-0.959	10.340	-0.152	-0.152	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.015	-0.017	12.050	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.004	0.007	12.637	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.957	-0.974	14.568	-0.194	-0.194	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.001	0.012	14.199	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.049	0.020	12.521	0.047	0.047	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.046	0.009	15.215	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.018	0.009	13.374	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.015	0.004	9.679	0.015	0.015	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.039	-0.012	13.433	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.939	-0.967	16.971	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.769	0.875	9.205	0.309	0.309	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.061	-0.044	13.408	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.958	-0.959	16.928	-0.133	-0.133	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.037	-0.003	17.082	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.946	0.962	20.642	0.132	0.132	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.041	-0.009	19.067	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.035	-0.012	18.548	0.018	0.018	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.937	-0.964	19.855	-0.184	-0.184	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.919	0.953	17.544	0.210	0.210	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.003	-0.001	12.770	0.010	0.010	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.034	-0.008	12.193	0.018	0.018	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.039	-0.011	7.244	-0.131	-0.131	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.037	0.022	7.324	0.288	0.288	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.899	0.969	2.463	-1.762	0.194	0.934	-0.795	-2.096	0.009
135	A	137	TYR	0	-0.038	-0.041	2.989	0.908	1.632	0.043	-0.199	-0.567	-0.002
136	A	138	VAL	0	-0.014	-0.004	2.814	-1.912	0.009	0.391	-0.737	-1.576	-0.004
137	A	139	PHE	0	0.022	0.001	4.968	-0.265	-0.191	-0.001	-0.004	-0.068	0.000
138	A	140	ARG	1	0.886	0.911	8.481	-0.602	-0.602	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.855	-0.926	11.446	0.139	0.139	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.037	0.007	14.982	0.012	0.012	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.011	-0.002	14.422	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.882	-0.936	13.113	0.404	0.404	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.006	0.008	6.632	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	146	MET	0	-0.067	-0.028	10.066	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	147	MET	0	0.009	-0.001	7.911	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.029	0.009	2.766	-4.220	-1.263	3.342	-1.631	-4.668	0.025
147	A	149	SER	0	0.030	0.014	2.824	-0.337	0.730	0.106	-0.330	-0.841	0.001
148	A	150	THR	0	0.013	0.019	2.295	-14.643	-11.395	2.890	-2.598	-3.540	-0.021
149	A	151	SER	0	-0.049	-0.065	3.586	1.622	1.835	0.005	-0.054	-0.164	0.000
150	A	152	TRP	0	0.010	-0.016	6.299	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.709	-0.834	10.273	-0.386	-0.386	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.064	0.037	13.825	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.010	0.003	17.026	0.023	0.023	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.026	-0.007	19.002	0.026	0.026	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.058	-0.027	19.362	0.022	0.022	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.070	0.042	16.892	0.027	0.027	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.019	0.010	20.063	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.853	0.900	21.580	0.124	0.124	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.005	-0.003	21.534	0.014	0.014	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.010	-0.020	22.081	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.022	0.032	18.763	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.027	0.030	17.516	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.007	-0.001	14.946	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.004	-0.005	11.420	0.053	0.053	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.778	-0.887	11.070	-0.322	-0.322	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.909	-0.956	14.035	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.002	0.006	17.511	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	170	PRO	0	-0.048	-0.039	20.845	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.020	0.016	19.767	0.009	0.009	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.035	0.028	16.947	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.007	-0.006	14.399	0.035	0.035	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.060	-0.040	15.481	0.023	0.023	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.003	0.007	14.159	0.007	0.007	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.022	0.002	12.942	0.025	0.025	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.001	-0.004	15.803	0.027	0.027	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.902	-0.964	19.144	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.756	0.845	14.463	0.387	0.387	0.000	0.000	0.000	0.000
178	A	180	MET	0	0.000	0.001	16.737	0.021	0.021	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.001	0.003	20.810	0.016	0.016	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.029	-0.009	22.977	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.076	-0.038	21.104	0.007	0.007	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.927	-0.952	25.170	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.057	-0.022	21.989	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.017	-0.027	23.475	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.038	-0.018	19.008	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.870	-0.922	22.130	-0.100	-0.100	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.095	-0.057	22.120	0.022	0.022	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.008	-0.008	15.948	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.009	0.019	16.884	0.018	0.018	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.803	-0.894	14.647	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.945	-0.955	14.583	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.022	-0.011	13.766	0.025	0.025	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.031	0.020	13.328	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.035	-0.029	13.086	0.058	0.058	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.802	0.892	5.479	-0.729	-0.729	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.027	0.012	11.540	0.065	0.065	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.008	0.007	7.940	0.036	0.036	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.011	-0.003	4.133	-0.231	-0.100	-0.001	-0.010	-0.120	0.000
199	A	201	ALA	0	0.010	0.000	6.356	0.008	0.008	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.874	-0.944	2.499	-7.141	-3.728	0.966	-1.858	-2.520	-0.012
201	A	203	GLU	-1	-0.707	-0.833	2.460	-2.637	0.258	1.171	-1.478	-2.588	0.000
202	A	204	LEU	0	-0.061	-0.026	3.779	0.400	0.553	0.007	0.005	-0.164	0.000
203	A	205	LEU	0	-0.028	-0.016	5.208	0.214	0.214	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.020	-0.011	2.248	-2.410	-1.653	4.477	-2.055	-3.178	-0.021
205	A	207	LEU	0	-0.056	-0.044	4.563	0.201	0.330	-0.001	-0.046	-0.083	0.000
206	A	208	GLY	0	-0.019	0.010	7.422	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.028	-0.002	9.684	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.036	-0.022	11.383	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.048	-0.001	12.087	0.008	0.008	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.006	0.001	12.537	0.028	0.028	0.000	0.000	0.000	0.000
211	A	213	HIS	0	0.002	0.005	12.345	0.044	0.044	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.005	0.006	11.801	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.013	-0.001	7.719	0.019	0.019	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.035	-0.030	10.798	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.018	-0.024	7.476	0.181	0.181	0.000	0.000	0.000	0.000
216	A	218	ILE	0	-0.001	-0.004	9.431	-0.115	-0.115	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.036	0.025	9.339	-0.068	-0.068	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.788	0.894	9.860	0.547	0.547	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.028	0.019	11.896	-0.113	-0.113	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.020	0.008	13.449	0.050	0.050	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.007	-0.011	16.802	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.056	0.027	20.330	0.008	0.008	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.024	-0.020	23.136	0.003	0.003	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.033	-0.012	24.909	0.004	0.004	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.950	0.989	21.668	0.165	0.165	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.041	0.031	17.429	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.040	-0.031	17.241	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.767	-0.834	10.429	-0.763	-0.763	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.045	0.029	10.614	0.076	0.076	0.000	0.000	0.000	0.000
230	A	232	ALA	0	-0.010	-0.011	7.191	-0.208	-0.208	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.859	-0.900	5.130	0.317	0.317	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.043	-0.023	4.692	-0.439	-0.407	-0.001	-0.006	-0.025	0.000
233	A	235	VAL	0	-0.012	-0.008	4.670	-0.188	0.010	-0.001	-0.008	-0.189	0.000
234	A	236	VAL	0	0.019	0.008	6.819	0.063	0.063	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.022	0.018	9.944	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.017	-0.007	11.952	-0.060	-0.060	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.961	-0.979	14.819	0.229	0.229	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.900	0.963	11.503	-0.454	-0.454	0.000	0.000	0.000	0.000
239	A	241	TYR	0	-0.006	-0.004	14.334	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.940	0.966	16.534	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.037	0.030	14.032	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.076	-0.031	16.822	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.058	0.003	15.845	0.003	0.003	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.009	-0.007	21.592	0.009	0.009	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.003	0.001	23.299	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	248	PRO	0	-0.009	-0.002	26.931	0.004	0.004	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.027	0.013	30.416	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.965	0.989	33.049	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)