FMO DATABASE

FMODB ID: 7GVKK

Calculation Name: 4EYY-Q-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EYY

Chain ID: Q

ChEMBL ID:

UniProt ID: Q5ZYC9

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1851698.911561
FMO2-HF: Nuclear repulsion	1777580.001295
FMO2-HF: Total energy	-74118.910266
FMO2-MP2: Total energy	-74339.379409

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(Q:1:MET)

Summations of interaction energy for fragment #1(Q:1:MET)

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.
0.734	2.247	-0.017	-0.616	-0.882	0.001

Interaction energy analysis for fragmet #1(Q:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.016

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	Q	3	ASP	-1	-0.912	-0.951	3.876	1.691	3.204	-0.017	-0.616	-0.882	0.001
4	Q	4	GLN	0	0.044	0.029	6.460	0.350	0.350	0.000	0.000	0.000	0.000
5	Q	5	LEU	0	0.008	0.013	7.135	0.287	0.287	0.000	0.000	0.000	0.000
6	Q	6	SER	0	-0.038	-0.049	9.359	-0.241	-0.241	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.800	-0.911	11.914	0.733	0.733	0.000	0.000	0.000	0.000
8	Q	8	GLU	-1	-0.758	-0.845	13.013	0.890	0.890	0.000	0.000	0.000	0.000
9	Q	9	GLN	0	0.005	0.018	6.488	-0.248	-0.248	0.000	0.000	0.000	0.000
10	Q	10	LYS	1	0.801	0.888	11.957	-0.840	-0.840	0.000	0.000	0.000	0.000
11	Q	11	GLU	-1	-0.846	-0.929	14.144	0.450	0.450	0.000	0.000	0.000	0.000
12	Q	12	THR	0	-0.033	-0.028	13.438	-0.081	-0.081	0.000	0.000	0.000	0.000
13	Q	13	ILE	0	-0.031	-0.013	10.474	-0.068	-0.068	0.000	0.000	0.000	0.000
14	Q	14	LEU	0	-0.025	-0.011	14.949	-0.091	-0.091	0.000	0.000	0.000	0.000
15	Q	15	LYN	0	0.036	0.037	18.471	-0.075	-0.075	0.000	0.000	0.000	0.000
16	Q	16	ALA	0	0.027	0.018	16.700	-0.056	-0.056	0.000	0.000	0.000	0.000
17	Q	17	LEU	0	-0.042	-0.027	17.145	-0.062	-0.062	0.000	0.000	0.000	0.000
18	Q	18	ASN	0	-0.012	-0.033	19.994	-0.056	-0.056	0.000	0.000	0.000	0.000
19	Q	19	ASP	-1	-0.808	-0.875	21.530	0.268	0.268	0.000	0.000	0.000	0.000
20	Q	20	ALA	0	0.003	0.002	20.501	-0.032	-0.032	0.000	0.000	0.000	0.000
21	Q	21	ILE	0	-0.088	-0.052	22.637	-0.031	-0.031	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.981	-0.988	25.389	0.186	0.186	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.887	0.940	23.378	-0.279	-0.279	0.000	0.000	0.000	0.000
24	Q	24	GLY	0	0.004	0.016	26.774	-0.011	-0.011	0.000	0.000	0.000	0.000
25	Q	25	PRO	0	0.010	-0.006	27.299	-0.008	-0.008	0.000	0.000	0.000	0.000
26	Q	26	TRP	0	-0.070	-0.049	24.046	-0.017	-0.017	0.000	0.000	0.000	0.000
27	Q	27	ASP	-1	-0.799	-0.884	30.352	0.129	0.129	0.000	0.000	0.000	0.000
28	Q	28	LYS	1	0.862	0.919	33.388	-0.137	-0.137	0.000	0.000	0.000	0.000
29	Q	29	SER	0	0.025	0.008	33.432	-0.008	-0.008	0.000	0.000	0.000	0.000
30	Q	30	ASN	0	0.031	0.010	33.510	0.012	0.012	0.000	0.000	0.000	0.000
31	Q	31	PHE	0	0.036	0.020	27.483	0.008	0.008	0.000	0.000	0.000	0.000
32	Q	32	LEU	0	0.046	0.019	28.059	0.010	0.010	0.000	0.000	0.000	0.000
33	Q	33	ARG	1	0.920	0.967	28.987	-0.106	-0.106	0.000	0.000	0.000	0.000
34	Q	34	VAL	0	-0.012	-0.005	28.298	0.012	0.012	0.000	0.000	0.000	0.000
35	Q	35	ILE	0	-0.028	-0.008	23.924	0.017	0.017	0.000	0.000	0.000	0.000
36	Q	36	GLY	0	0.083	0.038	25.078	0.022	0.022	0.000	0.000	0.000	0.000
37	Q	37	LYS	1	0.920	0.957	26.396	-0.156	-0.156	0.000	0.000	0.000	0.000
38	Q	38	LYS	1	0.972	0.994	21.749	-0.219	-0.219	0.000	0.000	0.000	0.000
39	Q	39	LEU	0	0.030	0.011	20.961	0.027	0.027	0.000	0.000	0.000	0.000
40	Q	40	ILE	0	-0.010	0.001	22.396	0.030	0.030	0.000	0.000	0.000	0.000
41	Q	41	ALA	0	0.001	0.004	24.420	0.015	0.015	0.000	0.000	0.000	0.000
42	Q	42	ILE	0	-0.015	-0.010	17.836	0.016	0.016	0.000	0.000	0.000	0.000
43	Q	43	ARG	1	0.953	0.970	19.823	-0.284	-0.284	0.000	0.000	0.000	0.000
44	Q	44	ASP	-1	-0.823	-0.883	21.168	0.309	0.309	0.000	0.000	0.000	0.000
45	Q	45	ARG	1	0.954	0.968	18.992	-0.360	-0.360	0.000	0.000	0.000	0.000
46	Q	46	PHE	0	-0.009	-0.007	13.372	0.002	0.002	0.000	0.000	0.000	0.000
47	Q	47	LEU	0	0.039	0.012	18.215	0.020	0.020	0.000	0.000	0.000	0.000
48	Q	48	LYS	1	0.791	0.871	20.781	-0.303	-0.303	0.000	0.000	0.000	0.000
49	Q	49	ARG	1	0.906	0.958	14.681	-0.617	-0.617	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	0.019	0.011	15.507	-0.004	-0.004	0.000	0.000	0.000	0.000
51	Q	51	GLY	0	0.008	0.014	18.071	-0.021	-0.021	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	-0.022	-0.013	20.720	-0.029	-0.029	0.000	0.000	0.000	0.000
53	Q	53	ALA	0	0.004	0.013	17.710	-0.023	-0.023	0.000	0.000	0.000	0.000
54	Q	54	SER	0	0.062	0.025	19.277	-0.024	-0.024	0.000	0.000	0.000	0.000
55	Q	55	GLN	0	0.013	0.019	22.188	-0.032	-0.032	0.000	0.000	0.000	0.000
56	Q	56	ALA	0	-0.034	-0.020	19.784	-0.025	-0.025	0.000	0.000	0.000	0.000
57	Q	57	GLN	0	-0.069	-0.034	20.070	0.009	0.009	0.000	0.000	0.000	0.000
58	Q	58	LEU	0	0.035	0.010	21.404	-0.027	-0.027	0.000	0.000	0.000	0.000
59	Q	59	GLN	0	-0.030	-0.007	24.400	-0.023	-0.023	0.000	0.000	0.000	0.000
60	Q	60	ALA	0	0.010	0.015	21.285	-0.020	-0.020	0.000	0.000	0.000	0.000
61	Q	61	GLU	-1	-0.840	-0.920	23.221	0.156	0.156	0.000	0.000	0.000	0.000
62	Q	62	SER	0	-0.071	-0.044	25.405	-0.018	-0.018	0.000	0.000	0.000	0.000
63	Q	63	HIS	0	0.012	0.003	25.490	-0.020	-0.020	0.000	0.000	0.000	0.000
64	Q	64	LEU	0	0.006	0.004	23.653	-0.011	-0.011	0.000	0.000	0.000	0.000
65	Q	65	ALA	0	0.011	-0.004	28.246	-0.007	-0.007	0.000	0.000	0.000	0.000
66	Q	66	ASN	0	-0.031	-0.008	30.997	-0.011	-0.011	0.000	0.000	0.000	0.000
67	Q	67	GLN	0	0.008	0.003	29.284	-0.006	-0.006	0.000	0.000	0.000	0.000
68	Q	68	ILE	0	0.004	0.002	29.511	-0.005	-0.005	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	-0.011	0.015	33.670	-0.003	-0.003	0.000	0.000	0.000	0.000
70	Q	70	LEU	0	0.035	0.019	35.869	-0.004	-0.004	0.000	0.000	0.000	0.000
71	Q	71	GLN	0	-0.069	-0.033	33.424	-0.001	-0.001	0.000	0.000	0.000	0.000
72	Q	72	SER	0	-0.054	-0.047	37.334	-0.001	-0.001	0.000	0.000	0.000	0.000
73	Q	73	GLY	0	0.005	0.019	39.554	0.001	0.001	0.000	0.000	0.000	0.000
74	Q	74	GLN	0	-0.079	-0.043	37.851	0.006	0.006	0.000	0.000	0.000	0.000
75	Q	75	GLN	0	0.011	0.004	39.062	-0.005	-0.005	0.000	0.000	0.000	0.000
76	Q	76	GLU	-1	-0.733	-0.819	35.338	0.085	0.085	0.000	0.000	0.000	0.000
77	Q	77	ILE	0	-0.029	-0.002	39.150	-0.005	-0.005	0.000	0.000	0.000	0.000
78	Q	78	TYR	0	-0.015	-0.032	37.282	0.004	0.004	0.000	0.000	0.000	0.000
79	Q	79	VAL	0	0.027	0.013	43.011	-0.004	-0.004	0.000	0.000	0.000	0.000
80	Q	80	SER	0	0.035	0.038	44.746	0.004	0.004	0.000	0.000	0.000	0.000
81	Q	81	LEU	0	-0.017	-0.010	43.738	-0.002	-0.002	0.000	0.000	0.000	0.000
82	Q	82	TYR	0	0.028	-0.004	47.462	0.000	0.000	0.000	0.000	0.000	0.000
83	Q	83	SER	0	-0.007	-0.010	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
84	Q	84	SER	0	-0.015	-0.025	50.079	0.000	0.000	0.000	0.000	0.000	0.000
85	Q	85	ASP	-1	-0.825	-0.907	49.421	0.077	0.077	0.000	0.000	0.000	0.000
86	Q	86	GLY	0	0.016	0.024	46.814	0.003	0.003	0.000	0.000	0.000	0.000
87	Q	87	SER	0	0.024	0.013	45.104	0.004	0.004	0.000	0.000	0.000	0.000
88	Q	88	ASN	0	-0.015	-0.002	44.350	0.010	0.010	0.000	0.000	0.000	0.000
89	Q	89	LEU	0	0.040	0.020	38.695	-0.002	-0.002	0.000	0.000	0.000	0.000
90	Q	90	GLN	0	-0.082	-0.035	40.048	0.009	0.009	0.000	0.000	0.000	0.000
91	Q	91	SER	0	-0.068	-0.040	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
92	Q	92	TRP	0	0.024	0.010	42.597	-0.003	-0.003	0.000	0.000	0.000	0.000
93	Q	93	GLU	-1	-0.730	-0.847	39.396	0.116	0.116	0.000	0.000	0.000	0.000
94	Q	94	LYS	1	0.896	0.939	42.703	-0.088	-0.088	0.000	0.000	0.000	0.000
95	Q	95	ILE	0	0.006	0.026	46.172	-0.003	-0.003	0.000	0.000	0.000	0.000
96	Q	96	VAL	0	0.038	0.027	41.114	-0.003	-0.003	0.000	0.000	0.000	0.000
97	Q	97	GLY	0	-0.003	0.002	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
98	Q	98	SER	0	-0.078	-0.053	45.429	-0.003	-0.003	0.000	0.000	0.000	0.000
99	Q	99	LEU	0	0.075	0.041	43.796	-0.004	-0.004	0.000	0.000	0.000	0.000
100	Q	100	PRO	0	0.054	0.019	46.709	-0.003	-0.003	0.000	0.000	0.000	0.000
101	Q	101	ARG	1	0.840	0.910	49.720	-0.054	-0.054	0.000	0.000	0.000	0.000
102	Q	102	GLN	0	-0.035	-0.011	50.354	-0.002	-0.002	0.000	0.000	0.000	0.000
103	Q	103	MET	0	0.004	0.002	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
104	Q	104	ILE	0	-0.006	-0.007	50.014	-0.001	-0.001	0.000	0.000	0.000	0.000
105	Q	105	SER	0	0.003	0.021	53.432	-0.002	-0.002	0.000	0.000	0.000	0.000
106	Q	106	ARG	1	0.782	0.891	49.677	-0.057	-0.057	0.000	0.000	0.000	0.000
107	Q	107	PRO	0	0.004	0.013	50.298	-0.001	-0.001	0.000	0.000	0.000	0.000
108	Q	108	ILE	0	0.025	-0.004	46.851	0.004	0.004	0.000	0.000	0.000	0.000
109	Q	109	TYR	0	-0.032	-0.053	45.204	-0.002	-0.002	0.000	0.000	0.000	0.000
110	Q	110	ALA	0	0.038	0.004	44.403	0.002	0.002	0.000	0.000	0.000	0.000
111	Q	111	ASP	-1	-0.851	-0.920	41.447	0.044	0.044	0.000	0.000	0.000	0.000
112	Q	112	GLU	-1	-0.730	-0.823	36.528	0.083	0.083	0.000	0.000	0.000	0.000
113	Q	113	GLU	-1	-0.797	-0.881	39.367	0.058	0.058	0.000	0.000	0.000	0.000
114	Q	114	ASP	-1	-0.803	-0.893	41.535	0.040	0.040	0.000	0.000	0.000	0.000
115	Q	115	ILE	0	0.010	0.024	42.511	0.000	0.000	0.000	0.000	0.000	0.000
116	Q	116	LYS	1	0.769	0.861	40.008	-0.054	-0.054	0.000	0.000	0.000	0.000
117	Q	117	ALA	0	-0.033	-0.017	43.022	0.001	0.001	0.000	0.000	0.000	0.000
118	Q	118	ILE	0	-0.003	0.002	45.762	0.000	0.000	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.003	0.012	44.108	0.000	0.000	0.000	0.000	0.000	0.000
120	Q	120	LYS	1	0.946	0.977	44.291	-0.055	-0.055	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.065	-0.045	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
122	Q	122	LYS	1	0.832	0.932	49.572	-0.055	-0.055	0.000	0.000	0.000	0.000
123	Q	123	GLU	-1	-0.852	-0.941	50.520	0.049	0.049	0.000	0.000	0.000	0.000
124	Q	124	ASN	0	0.026	0.008	50.453	0.004	0.004	0.000	0.000	0.000	0.000
125	Q	125	LYS	1	0.819	0.915	45.579	-0.059	-0.059	0.000	0.000	0.000	0.000
126	Q	126	GLN	0	0.051	0.029	44.247	0.007	0.007	0.000	0.000	0.000	0.000
127	Q	127	ASN	0	-0.025	-0.019	46.379	0.006	0.006	0.000	0.000	0.000	0.000
128	Q	128	GLU	-1	-0.785	-0.903	47.152	0.056	0.056	0.000	0.000	0.000	0.000
129	Q	129	ALA	0	0.002	0.007	42.460	0.004	0.004	0.000	0.000	0.000	0.000
130	Q	130	TYR	0	-0.088	-0.070	38.299	-0.006	-0.006	0.000	0.000	0.000	0.000
131	Q	131	VAL	0	-0.017	0.001	39.881	0.007	0.007	0.000	0.000	0.000	0.000
132	Q	132	ALA	0	0.034	0.027	37.148	-0.006	-0.006	0.000	0.000	0.000	0.000
133	Q	133	ILE	0	0.000	-0.022	39.290	0.003	0.003	0.000	0.000	0.000	0.000
134	Q	134	TYR	0	-0.021	0.007	34.299	-0.006	-0.006	0.000	0.000	0.000	0.000
135	Q	135	ILE	0	0.003	-0.002	39.437	0.000	0.000	0.000	0.000	0.000	0.000
136	Q	136	SER	0	0.056	0.008	42.381	-0.002	-0.002	0.000	0.000	0.000	0.000
137	Q	137	GLN	0	-0.014	0.004	42.867	-0.004	-0.004	0.000	0.000	0.000	0.000
138	Q	138	SER	0	0.023	-0.005	45.580	-0.002	-0.002	0.000	0.000	0.000	0.000
139	Q	139	ASP	-1	-0.819	-0.923	47.319	0.041	0.041	0.000	0.000	0.000	0.000
140	Q	140	ILE	0	-0.053	-0.012	45.814	0.001	0.001	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	-0.042	-0.025	50.241	-0.002	-0.002	0.000	0.000	0.000	0.000
142	Q	142	HIS	0	0.001	-0.008	48.230	0.000	0.000	0.000	0.000	0.000	0.000
143	Q	143	LEU	0	-0.039	-0.007	53.421	-0.002	-0.002	0.000	0.000	0.000	0.000
144	Q	144	SER	0	-0.004	-0.021	54.917	0.000	0.000	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	0.028	-0.007	55.365	0.001	0.001	0.000	0.000	0.000	0.000
146	Q	146	ASP	-1	-0.862	-0.900	56.733	0.018	0.018	0.000	0.000	0.000	0.000
147	Q	147	LYS	1	0.859	0.919	59.088	-0.021	-0.021	0.000	0.000	0.000	0.000
148	Q	148	ALA	0	-0.001	0.016	54.790	0.001	0.001	0.000	0.000	0.000	0.000
149	Q	149	PRO	0	-0.002	0.006	55.578	0.000	0.000	0.000	0.000	0.000	0.000
150	Q	150	VAL	0	0.022	0.022	54.835	0.000	0.000	0.000	0.000	0.000	0.000
151	Q	151	ASP	-1	-0.702	-0.835	51.074	0.042	0.042	0.000	0.000	0.000	0.000
152	Q	152	LYS	1	0.883	0.938	54.262	-0.044	-0.044	0.000	0.000	0.000	0.000
153	Q	153	LEU	0	-0.035	-0.006	50.706	-0.001	-0.001	0.000	0.000	0.000	0.000
154	Q	154	GLY	0	0.031	0.022	54.467	0.000	0.000	0.000	0.000	0.000	0.000
155	Q	155	LYS	1	0.702	0.825	48.304	-0.043	-0.043	0.000	0.000	0.000	0.000
156	Q	156	PRO	0	0.011	-0.004	51.260	0.001	0.001	0.000	0.000	0.000	0.000
157	Q	157	LEU	0	-0.057	-0.011	50.673	0.002	0.002	0.000	0.000	0.000	0.000
158	Q	158	LEU	0	-0.013	-0.009	46.646	-0.002	-0.002	0.000	0.000	0.000	0.000
159	Q	159	THR	0	-0.010	-0.003	51.093	0.001	0.001	0.000	0.000	0.000	0.000
160	Q	160	LEU	0	-0.016	-0.006	48.442	0.000	0.000	0.000	0.000	0.000	0.000
161	Q	161	LYS	1	0.881	0.933	51.246	-0.036	-0.036	0.000	0.000	0.000	0.000
162	Q	162	ASP	-1	-0.807	-0.905	53.021	0.040	0.040	0.000	0.000	0.000	0.000
163	Q	163	LYS	1	0.831	0.911	53.709	-0.043	-0.043	0.000	0.000	0.000	0.000
164	Q	164	SER	0	0.030	0.022	49.912	0.000	0.000	0.000	0.000	0.000	0.000
165	Q	165	ILE	0	-0.014	-0.012	46.574	0.002	0.002	0.000	0.000	0.000	0.000
166	Q	166	SER	0	-0.090	-0.036	46.200	0.003	0.003	0.000	0.000	0.000	0.000
167	Q	167	LEU	0	-0.033	-0.006	39.968	0.002	0.002	0.000	0.000	0.000	0.000
168	Q	168	GLU	-1	-0.833	-0.930	39.063	0.076	0.076	0.000	0.000	0.000	0.000
169	Q	169	ASN	0	-0.051	-0.015	34.646	0.013	0.013	0.000	0.000	0.000	0.000
170	Q	170	ILE	0	0.002	-0.008	36.788	-0.003	-0.003	0.000	0.000	0.000	0.000
171	Q	171	SER	0	-0.021	-0.007	33.343	0.000	0.000	0.000	0.000	0.000	0.000
172	Q	172	ARG	1	0.724	0.815	32.841	-0.078	-0.078	0.000	0.000	0.000	0.000
173	Q	173	PHE	0	0.035	0.010	35.029	-0.008	-0.008	0.000	0.000	0.000	0.000
174	Q	174	VAL	0	-0.004	0.004	36.276	0.009	0.009	0.000	0.000	0.000	0.000
175	Q	175	HIS	0	0.048	0.041	38.395	-0.001	-0.001	0.000	0.000	0.000	0.000
176	Q	176	VAL	0	0.000	0.005	38.966	0.004	0.004	0.000	0.000	0.000	0.000
177	Q	177	SER	0	-0.045	-0.026	38.509	0.005	0.005	0.000	0.000	0.000	0.000
178	Q	178	GLY	0	0.006	0.002	35.045	0.009	0.009	0.000	0.000	0.000	0.000
179	Q	179	VAL	0	0.005	0.012	32.317	-0.007	-0.007	0.000	0.000	0.000	0.000
180	Q	180	TYR	0	-0.046	-0.049	32.618	0.017	0.017	0.000	0.000	0.000	0.000
181	Q	181	ARG	1	0.946	0.957	27.888	-0.188	-0.188	0.000	0.000	0.000	0.000
182	Q	182	TYR	0	0.015	-0.006	33.410	0.002	0.002	0.000	0.000	0.000	0.000
183	Q	183	SER	0	-0.030	-0.044	33.558	0.002	0.002	0.000	0.000	0.000	0.000
184	Q	184	ASN	0	-0.080	-0.026	34.614	0.003	0.003	0.000	0.000	0.000	0.000
185	Q	185	GLY	0	0.109	0.056	36.953	0.001	0.001	0.000	0.000	0.000	0.000
186	Q	186	ARG	1	0.875	0.933	37.816	-0.096	-0.096	0.000	0.000	0.000	0.000
187	Q	187	LEU	0	0.028	0.025	37.337	-0.003	-0.003	0.000	0.000	0.000	0.000
188	Q	188	ILE	0	0.006	0.016	35.907	0.003	0.003	0.000	0.000	0.000	0.000
189	Q	189	LYS	1	0.861	0.911	32.359	-0.137	-0.137	0.000	0.000	0.000	0.000
190	Q	190	ASN	0	-0.010	-0.002	28.487	0.017	0.017	0.000	0.000	0.000	0.000
191	Q	191	ALA	0	-0.005	0.004	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Q:1:MET)