FMO DATABASE

FMODB ID: 9GVR2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1850813.339529
FMO2-HF: Nuclear repulsion	1776699.503722
FMO2-HF: Total energy	-74113.835806
FMO2-MP2: Total energy	-74334.697735

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.
-0.097	1.477	0.001	-0.637	-0.938	0.003

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 : 0.008 / q_NPA : -0.006

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	-0.903	-0.957	3.801	0.878	2.452	0.001	-0.637	-0.938	0.003
4	Q	4	GLN	0	-0.044	-0.015	5.860	0.432	0.432	0.000	0.000	0.000	0.000
5	Q	5	LEU	0	-0.015	-0.017	7.401	0.459	0.459	0.000	0.000	0.000	0.000
6	Q	6	SER	0	-0.021	-0.011	9.650	-0.340	-0.340	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.841	-0.932	12.011	0.578	0.578	0.000	0.000	0.000	0.000
8	Q	8	GLU	-1	-0.841	-0.934	13.082	0.683	0.683	0.000	0.000	0.000	0.000
9	Q	9	GLN	0	0.001	0.009	6.413	-0.369	-0.369	0.000	0.000	0.000	0.000
10	Q	10	LYS	1	0.916	0.957	11.895	-0.708	-0.708	0.000	0.000	0.000	0.000
11	Q	11	GLU	-1	-0.894	-0.943	14.222	0.399	0.399	0.000	0.000	0.000	0.000
12	Q	12	THR	0	-0.023	-0.012	13.345	-0.066	-0.066	0.000	0.000	0.000	0.000
13	Q	13	ILE	0	-0.038	-0.015	10.541	-0.055	-0.055	0.000	0.000	0.000	0.000
14	Q	14	LEU	0	-0.013	-0.010	15.027	-0.077	-0.077	0.000	0.000	0.000	0.000
15	Q	15	LYN	0	0.047	0.038	18.420	-0.062	-0.062	0.000	0.000	0.000	0.000
16	Q	16	ALA	0	-0.003	0.008	16.720	-0.047	-0.047	0.000	0.000	0.000	0.000
17	Q	17	LEU	0	-0.036	-0.028	17.131	-0.056	-0.056	0.000	0.000	0.000	0.000
18	Q	18	ASN	0	-0.007	-0.031	20.239	-0.048	-0.048	0.000	0.000	0.000	0.000
19	Q	19	ASP	-1	-0.794	-0.883	22.070	0.261	0.261	0.000	0.000	0.000	0.000
20	Q	20	ALA	0	-0.019	-0.013	21.411	-0.028	-0.028	0.000	0.000	0.000	0.000
21	Q	21	ILE	0	-0.092	-0.061	23.390	-0.028	-0.028	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.984	-0.995	25.933	0.181	0.181	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.938	0.995	23.740	-0.277	-0.277	0.000	0.000	0.000	0.000
24	Q	24	GLY	0	-0.042	-0.022	27.235	-0.011	-0.011	0.000	0.000	0.000	0.000
25	Q	25	PRO	0	0.020	0.015	27.865	-0.010	-0.010	0.000	0.000	0.000	0.000
26	Q	26	TRP	0	-0.068	-0.051	24.773	-0.014	-0.014	0.000	0.000	0.000	0.000
27	Q	27	ASP	-1	-0.867	-0.929	30.923	0.135	0.135	0.000	0.000	0.000	0.000
28	Q	28	LYS	1	0.925	0.964	33.907	-0.135	-0.135	0.000	0.000	0.000	0.000
29	Q	29	SER	0	0.021	-0.004	33.954	-0.007	-0.007	0.000	0.000	0.000	0.000
30	Q	30	ASN	0	-0.012	-0.008	34.638	0.011	0.011	0.000	0.000	0.000	0.000
31	Q	31	PHE	0	0.061	0.037	27.895	0.007	0.007	0.000	0.000	0.000	0.000
32	Q	32	LEU	0	0.035	0.014	28.651	0.010	0.010	0.000	0.000	0.000	0.000
33	Q	33	ARG	1	1.006	1.003	29.871	-0.110	-0.110	0.000	0.000	0.000	0.000
34	Q	34	VAL	0	-0.041	-0.015	29.337	0.010	0.010	0.000	0.000	0.000	0.000
35	Q	35	ILE	0	-0.036	-0.019	24.915	0.015	0.015	0.000	0.000	0.000	0.000
36	Q	36	GLY	0	0.055	0.026	26.116	0.020	0.020	0.000	0.000	0.000	0.000
37	Q	37	LYS	1	0.927	0.959	27.429	-0.156	-0.156	0.000	0.000	0.000	0.000
38	Q	38	LYS	1	0.974	1.004	22.693	-0.233	-0.233	0.000	0.000	0.000	0.000
39	Q	39	LEU	0	0.059	0.019	21.348	0.024	0.024	0.000	0.000	0.000	0.000
40	Q	40	ILE	0	-0.010	0.010	22.931	0.025	0.025	0.000	0.000	0.000	0.000
41	Q	41	ALA	0	0.039	0.021	24.595	0.009	0.009	0.000	0.000	0.000	0.000
42	Q	42	ILE	0	-0.049	-0.024	18.329	0.014	0.014	0.000	0.000	0.000	0.000
43	Q	43	ARG	1	0.952	0.967	19.730	-0.272	-0.272	0.000	0.000	0.000	0.000
44	Q	44	ASP	-1	-0.931	-0.968	20.960	0.273	0.273	0.000	0.000	0.000	0.000
45	Q	45	ARG	1	0.928	0.961	19.221	-0.321	-0.321	0.000	0.000	0.000	0.000
46	Q	46	PHE	0	0.000	-0.005	13.383	-0.007	-0.007	0.000	0.000	0.000	0.000
47	Q	47	LEU	0	0.069	0.030	18.007	0.015	0.015	0.000	0.000	0.000	0.000
48	Q	48	LYS	1	0.911	0.964	20.554	-0.266	-0.266	0.000	0.000	0.000	0.000
49	Q	49	ARG	1	0.913	0.953	15.450	-0.436	-0.436	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	0.016	0.012	15.562	-0.016	-0.016	0.000	0.000	0.000	0.000
51	Q	51	GLY	0	0.003	0.015	18.022	-0.022	-0.022	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	-0.020	-0.009	20.595	-0.028	-0.028	0.000	0.000	0.000	0.000
53	Q	53	ALA	0	-0.041	-0.013	17.751	-0.021	-0.021	0.000	0.000	0.000	0.000
54	Q	54	SER	0	0.062	0.021	19.238	-0.030	-0.030	0.000	0.000	0.000	0.000
55	Q	55	GLN	0	0.063	-0.007	22.203	-0.016	-0.016	0.000	0.000	0.000	0.000
56	Q	56	ALA	0	-0.011	0.009	19.710	-0.020	-0.020	0.000	0.000	0.000	0.000
57	Q	57	GLN	0	-0.034	-0.007	20.075	-0.003	-0.003	0.000	0.000	0.000	0.000
58	Q	58	LEU	0	0.029	0.000	21.417	-0.022	-0.022	0.000	0.000	0.000	0.000
59	Q	59	GLN	0	-0.036	-0.019	24.283	-0.020	-0.020	0.000	0.000	0.000	0.000
60	Q	60	ALA	0	-0.026	-0.007	21.095	-0.015	-0.015	0.000	0.000	0.000	0.000
61	Q	61	GLU	-1	-0.880	-0.944	23.084	0.083	0.083	0.000	0.000	0.000	0.000
62	Q	62	SER	0	-0.062	-0.022	25.283	-0.013	-0.013	0.000	0.000	0.000	0.000
63	Q	63	HIS	0	0.046	0.017	24.974	-0.011	-0.011	0.000	0.000	0.000	0.000
64	Q	64	LEU	0	0.006	0.004	23.962	-0.007	-0.007	0.000	0.000	0.000	0.000
65	Q	65	ALA	0	0.000	-0.016	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
66	Q	66	ASN	0	-0.020	0.001	31.008	-0.008	-0.008	0.000	0.000	0.000	0.000
67	Q	67	GLN	0	0.016	0.007	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
68	Q	68	ILE	0	0.005	-0.001	30.053	-0.003	-0.003	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	-0.017	0.029	33.931	-0.001	-0.001	0.000	0.000	0.000	0.000
70	Q	70	LEU	0	0.035	0.015	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
71	Q	71	GLN	0	-0.088	-0.036	34.366	-0.002	-0.002	0.000	0.000	0.000	0.000
72	Q	72	SER	0	-0.057	-0.062	37.340	0.000	0.000	0.000	0.000	0.000	0.000
73	Q	73	GLY	0	-0.015	0.008	39.844	0.002	0.002	0.000	0.000	0.000	0.000
74	Q	74	GLN	0	-0.040	-0.018	37.576	0.008	0.008	0.000	0.000	0.000	0.000
75	Q	75	GLN	0	0.025	0.005	39.500	-0.004	-0.004	0.000	0.000	0.000	0.000
76	Q	76	GLU	-1	-0.849	-0.928	35.575	0.053	0.053	0.000	0.000	0.000	0.000
77	Q	77	ILE	0	-0.045	-0.022	39.224	-0.003	-0.003	0.000	0.000	0.000	0.000
78	Q	78	TYR	0	-0.008	-0.002	37.090	0.004	0.004	0.000	0.000	0.000	0.000
79	Q	79	VAL	0	0.022	0.008	42.783	-0.003	-0.003	0.000	0.000	0.000	0.000
80	Q	80	SER	0	-0.029	-0.003	44.508	0.003	0.003	0.000	0.000	0.000	0.000
81	Q	81	LEU	0	0.003	-0.020	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
82	Q	82	TYR	0	0.013	-0.010	47.373	0.000	0.000	0.000	0.000	0.000	0.000
83	Q	83	SER	0	0.004	0.014	47.950	-0.001	-0.001	0.000	0.000	0.000	0.000
84	Q	84	SER	0	-0.003	-0.016	49.916	-0.002	-0.002	0.000	0.000	0.000	0.000
85	Q	85	ASP	-1	-0.866	-0.943	49.127	0.064	0.064	0.000	0.000	0.000	0.000
86	Q	86	GLY	0	0.026	0.011	46.835	0.003	0.003	0.000	0.000	0.000	0.000
87	Q	87	SER	0	0.033	0.012	45.060	0.002	0.002	0.000	0.000	0.000	0.000
88	Q	88	ASN	0	0.010	0.020	43.989	0.009	0.009	0.000	0.000	0.000	0.000
89	Q	89	LEU	0	-0.024	-0.015	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Q	90	GLN	0	0.026	0.012	39.708	0.002	0.002	0.000	0.000	0.000	0.000
91	Q	91	SER	0	-0.122	-0.073	43.196	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Q	92	TRP	0	0.028	0.012	42.439	-0.004	-0.004	0.000	0.000	0.000	0.000
93	Q	93	GLU	-1	-0.863	-0.935	40.015	0.090	0.090	0.000	0.000	0.000	0.000
94	Q	94	LYS	1	0.885	0.941	42.839	-0.069	-0.069	0.000	0.000	0.000	0.000
95	Q	95	ILE	0	0.008	0.015	46.076	-0.003	-0.003	0.000	0.000	0.000	0.000
96	Q	96	VAL	0	0.008	0.009	41.219	-0.003	-0.003	0.000	0.000	0.000	0.000
97	Q	97	GLY	0	0.015	0.014	44.549	-0.001	-0.001	0.000	0.000	0.000	0.000
98	Q	98	SER	0	-0.090	-0.055	45.760	-0.002	-0.002	0.000	0.000	0.000	0.000
99	Q	99	LEU	0	0.041	0.001	43.980	-0.003	-0.003	0.000	0.000	0.000	0.000
100	Q	100	PRO	0	-0.093	-0.080	46.892	-0.003	-0.003	0.000	0.000	0.000	0.000
101	Q	101	ARG	1	1.041	1.107	49.474	-0.041	-0.041	0.000	0.000	0.000	0.000
102	Q	102	GLN	0	0.019	-0.063	49.536	-0.001	-0.001	0.000	0.000	0.000	0.000
103	Q	103	MET	0	0.017	0.005	45.486	0.000	0.000	0.000	0.000	0.000	0.000
104	Q	104	ILE	0	-0.049	0.022	49.471	-0.001	-0.001	0.000	0.000	0.000	0.000
105	Q	105	SER	0	0.034	0.023	53.039	-0.001	-0.001	0.000	0.000	0.000	0.000
106	Q	106	ARG	1	0.779	0.913	49.642	-0.042	-0.042	0.000	0.000	0.000	0.000
107	Q	107	PRO	0	0.030	0.010	50.128	-0.001	-0.001	0.000	0.000	0.000	0.000
108	Q	108	ILE	0	0.034	0.018	46.497	0.003	0.003	0.000	0.000	0.000	0.000
109	Q	109	TYR	0	-0.011	-0.020	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
110	Q	110	ALA	0	0.026	-0.010	44.277	0.002	0.002	0.000	0.000	0.000	0.000
111	Q	111	ASP	-1	-0.820	-0.896	41.688	0.023	0.023	0.000	0.000	0.000	0.000
112	Q	112	GLU	-1	-0.769	-0.866	36.824	0.052	0.052	0.000	0.000	0.000	0.000
113	Q	113	GLU	-1	-0.835	-0.933	38.857	0.037	0.037	0.000	0.000	0.000	0.000
114	Q	114	ASP	-1	-0.847	-0.944	41.748	0.024	0.024	0.000	0.000	0.000	0.000
115	Q	115	ILE	0	-0.017	-0.003	42.550	0.001	0.001	0.000	0.000	0.000	0.000
116	Q	116	LYS	1	0.826	0.929	40.474	-0.031	-0.031	0.000	0.000	0.000	0.000
117	Q	117	ALA	0	-0.046	-0.025	43.087	0.001	0.001	0.000	0.000	0.000	0.000
118	Q	118	ILE	0	0.004	0.003	45.727	0.000	0.000	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.006	0.008	43.242	0.000	0.000	0.000	0.000	0.000	0.000
120	Q	120	LYS	1	0.915	0.948	43.140	-0.040	-0.040	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.090	-0.047	46.722	0.000	0.000	0.000	0.000	0.000	0.000
122	Q	122	LYS	1	0.888	0.972	49.202	-0.040	-0.040	0.000	0.000	0.000	0.000
123	Q	123	GLU	-1	-0.881	-0.944	50.394	0.037	0.037	0.000	0.000	0.000	0.000
124	Q	124	ASN	0	-0.033	0.000	50.178	0.003	0.003	0.000	0.000	0.000	0.000
125	Q	125	LYS	1	0.911	0.966	44.999	-0.046	-0.046	0.000	0.000	0.000	0.000
126	Q	126	GLN	0	0.019	0.000	43.887	0.006	0.006	0.000	0.000	0.000	0.000
127	Q	127	ASN	0	-0.015	-0.023	46.102	0.004	0.004	0.000	0.000	0.000	0.000
128	Q	128	GLU	-1	-0.877	-0.948	46.330	0.043	0.043	0.000	0.000	0.000	0.000
129	Q	129	ALA	0	-0.017	-0.003	42.012	0.003	0.003	0.000	0.000	0.000	0.000
130	Q	130	TYR	0	-0.054	-0.043	38.140	-0.004	-0.004	0.000	0.000	0.000	0.000
131	Q	131	VAL	0	-0.022	0.003	39.512	0.005	0.005	0.000	0.000	0.000	0.000
132	Q	132	ALA	0	0.029	0.015	36.849	-0.004	-0.004	0.000	0.000	0.000	0.000
133	Q	133	ILE	0	-0.028	-0.017	38.492	0.004	0.004	0.000	0.000	0.000	0.000
134	Q	134	TYR	0	0.046	0.042	33.225	-0.006	-0.006	0.000	0.000	0.000	0.000
135	Q	135	ILE	0	-0.045	-0.021	39.237	0.001	0.001	0.000	0.000	0.000	0.000
136	Q	136	SER	0	0.093	0.025	41.973	-0.002	-0.002	0.000	0.000	0.000	0.000
137	Q	137	GLN	0	-0.005	0.016	42.699	-0.003	-0.003	0.000	0.000	0.000	0.000
138	Q	138	SER	0	-0.018	-0.012	45.888	-0.003	-0.003	0.000	0.000	0.000	0.000
139	Q	139	ASP	-1	-0.857	-0.973	47.312	0.027	0.027	0.000	0.000	0.000	0.000
140	Q	140	ILE	0	-0.051	-0.008	46.093	0.001	0.001	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	-0.034	-0.013	50.286	-0.002	-0.002	0.000	0.000	0.000	0.000
142	Q	142	HIS	0	-0.003	-0.003	48.548	0.000	0.000	0.000	0.000	0.000	0.000
143	Q	143	LEU	0	-0.023	0.006	53.832	-0.001	-0.001	0.000	0.000	0.000	0.000
144	Q	144	SER	0	0.018	0.007	55.215	0.000	0.000	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	0.066	0.005	55.230	0.001	0.001	0.000	0.000	0.000	0.000
146	Q	146	ASP	-1	-0.911	-0.949	56.778	0.008	0.008	0.000	0.000	0.000	0.000
147	Q	147	LYS	1	0.859	0.922	59.178	-0.011	-0.011	0.000	0.000	0.000	0.000
148	Q	148	ALA	0	-0.040	0.006	54.837	0.001	0.001	0.000	0.000	0.000	0.000
149	Q	149	PRO	0	0.015	0.015	55.502	0.000	0.000	0.000	0.000	0.000	0.000
150	Q	150	VAL	0	0.022	0.023	54.650	0.000	0.000	0.000	0.000	0.000	0.000
151	Q	151	ASP	-1	-0.743	-0.875	50.722	0.027	0.027	0.000	0.000	0.000	0.000
152	Q	152	LYS	1	0.931	0.947	54.077	-0.030	-0.030	0.000	0.000	0.000	0.000
153	Q	153	LEU	0	-0.073	-0.024	50.114	0.000	0.000	0.000	0.000	0.000	0.000
154	Q	154	GLY	0	0.056	0.029	53.840	0.000	0.000	0.000	0.000	0.000	0.000
155	Q	155	LYS	1	0.787	0.900	47.832	-0.029	-0.029	0.000	0.000	0.000	0.000
156	Q	156	PRO	0	0.034	0.006	50.677	0.001	0.001	0.000	0.000	0.000	0.000
157	Q	157	LEU	0	-0.049	-0.009	50.344	0.002	0.002	0.000	0.000	0.000	0.000
158	Q	158	LEU	0	-0.029	-0.017	46.550	-0.002	-0.002	0.000	0.000	0.000	0.000
159	Q	159	THR	0	0.009	-0.007	50.797	0.001	0.001	0.000	0.000	0.000	0.000
160	Q	160	LEU	0	-0.027	-0.014	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
161	Q	161	LYS	1	0.943	0.964	51.958	-0.019	-0.019	0.000	0.000	0.000	0.000
162	Q	162	ASP	-1	-0.859	-0.937	53.029	0.026	0.026	0.000	0.000	0.000	0.000
163	Q	163	LYS	1	0.840	0.916	53.359	-0.031	-0.031	0.000	0.000	0.000	0.000
164	Q	164	SER	0	0.074	0.051	49.169	0.000	0.000	0.000	0.000	0.000	0.000
165	Q	165	ILE	0	-0.030	-0.013	46.064	0.001	0.001	0.000	0.000	0.000	0.000
166	Q	166	SER	0	-0.078	-0.036	46.506	0.002	0.002	0.000	0.000	0.000	0.000
167	Q	167	LEU	0	0.000	0.012	39.736	0.002	0.002	0.000	0.000	0.000	0.000
168	Q	168	GLU	-1	-0.900	-0.952	39.361	0.054	0.054	0.000	0.000	0.000	0.000
169	Q	169	ASN	0	-0.036	-0.013	34.473	0.011	0.011	0.000	0.000	0.000	0.000
170	Q	170	ILE	0	-0.036	-0.016	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
171	Q	171	SER	0	0.132	0.043	33.046	-0.003	-0.003	0.000	0.000	0.000	0.000
172	Q	172	ARG	1	0.746	0.882	32.751	-0.054	-0.054	0.000	0.000	0.000	0.000
173	Q	173	PHE	0	0.006	0.002	34.699	-0.005	-0.005	0.000	0.000	0.000	0.000
174	Q	174	VAL	0	-0.010	-0.001	36.087	0.007	0.007	0.000	0.000	0.000	0.000
175	Q	175	HIS	0	0.054	0.072	38.002	0.000	0.000	0.000	0.000	0.000	0.000
176	Q	176	VAL	0	0.010	0.005	38.534	0.002	0.002	0.000	0.000	0.000	0.000
177	Q	177	SER	0	-0.066	-0.053	37.631	0.004	0.004	0.000	0.000	0.000	0.000
178	Q	178	GLY	0	0.017	0.007	34.513	0.007	0.007	0.000	0.000	0.000	0.000
179	Q	179	VAL	0	-0.008	0.003	31.780	-0.005	-0.005	0.000	0.000	0.000	0.000
180	Q	180	TYR	0	-0.023	-0.033	32.404	0.014	0.014	0.000	0.000	0.000	0.000
181	Q	181	ARG	1	0.929	0.961	26.389	-0.150	-0.150	0.000	0.000	0.000	0.000
182	Q	182	TYR	0	0.008	0.002	33.308	0.004	0.004	0.000	0.000	0.000	0.000
183	Q	183	SER	0	-0.112	-0.107	33.216	0.001	0.001	0.000	0.000	0.000	0.000
184	Q	184	ASN	0	-0.121	-0.257	34.234	-0.001	-0.001	0.000	0.000	0.000	0.000
185	Q	185	GLY	0	0.176	0.122	36.620	0.000	0.000	0.000	0.000	0.000	0.000
186	Q	186	ARG	1	0.958	1.175	37.617	-0.076	-0.076	0.000	0.000	0.000	0.000
187	Q	187	LEU	0	0.047	0.033	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
188	Q	188	ILE	0	0.036	0.041	35.513	0.002	0.002	0.000	0.000	0.000	0.000
189	Q	189	LYS	1	0.949	0.954	32.496	-0.126	-0.126	0.000	0.000	0.000	0.000
190	Q	190	ASN	0	-0.033	0.000	28.187	0.014	0.014	0.000	0.000	0.000	0.000
191	Q	191	ALA	0	0.001	0.024	26.745	0.000	0.000	0.000	0.000	0.000	0.000

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