FMO DATABASE

FMODB ID: 72K9K

Calculation Name: 5X3X-Q-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3X

Chain ID: Q

ChEMBL ID:

UniProt ID: D5AUZ9

Base Structure: X-ray

Registration Date: 2023-06-22

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2463728.095253
FMO2-HF: Nuclear repulsion	2374971.651733
FMO2-HF: Total energy	-88756.443521
FMO2-MP2: Total energy	-89018.799326

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.
-24.29	-16.926	10.378	-5.138	-12.605	0.004

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 : 0.043 / q_NPA : 0.019

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	ILE	0	0.018	0.019	2.932	-1.667	0.696	1.712	-1.331	-2.743	0.003
4	Q	4	ALA	0	0.074	0.028	2.293	-2.561	-1.552	2.281	-0.848	-2.442	-0.003
5	Q	5	SER	0	-0.076	-0.036	3.637	-1.248	-0.511	0.003	-0.282	-0.458	0.001
6	Q	6	ILE	0	0.041	0.013	5.452	-0.167	-0.167	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.818	-0.889	7.204	1.471	1.471	0.000	0.000	0.000	0.000
8	Q	8	ARG	1	0.925	0.952	2.329	-12.980	-12.407	3.156	-1.670	-2.059	0.018
9	Q	9	VAL	0	-0.009	0.003	8.503	-0.284	-0.284	0.000	0.000	0.000	0.000
10	Q	10	ALA	0	0.011	0.012	11.286	-0.145	-0.145	0.000	0.000	0.000	0.000
11	Q	11	ALA	0	-0.069	-0.043	10.981	-0.131	-0.131	0.000	0.000	0.000	0.000
12	Q	12	GLN	0	-0.028	-0.026	10.233	0.081	0.081	0.000	0.000	0.000	0.000
13	Q	13	GLY	0	0.040	0.042	14.053	-0.089	-0.089	0.000	0.000	0.000	0.000
14	Q	14	HIS	0	0.019	-0.001	16.276	-0.006	-0.006	0.000	0.000	0.000	0.000
15	Q	15	TRP	0	0.042	0.013	19.412	-0.014	-0.014	0.000	0.000	0.000	0.000
16	Q	16	ARG	1	0.855	0.949	15.503	-0.532	-0.532	0.000	0.000	0.000	0.000
17	Q	17	SER	0	0.010	0.000	18.601	-0.009	-0.009	0.000	0.000	0.000	0.000
18	Q	18	ARG	1	0.922	0.970	22.002	-0.248	-0.248	0.000	0.000	0.000	0.000
19	Q	19	PRO	0	0.047	0.027	23.184	0.028	0.028	0.000	0.000	0.000	0.000
20	Q	20	LEU	0	0.040	0.023	21.383	0.002	0.002	0.000	0.000	0.000	0.000
21	Q	21	ALA	0	-0.029	-0.004	24.020	0.004	0.004	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.776	-0.901	27.086	0.180	0.180	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.836	0.920	19.770	-0.382	-0.382	0.000	0.000	0.000	0.000
24	Q	24	SER	0	-0.034	-0.044	23.708	-0.002	-0.002	0.000	0.000	0.000	0.000
25	Q	25	LEU	0	0.023	0.019	24.582	-0.002	-0.002	0.000	0.000	0.000	0.000
26	Q	26	ILE	0	0.017	0.017	25.216	-0.008	-0.008	0.000	0.000	0.000	0.000
27	Q	27	GLY	0	0.018	0.001	23.261	-0.007	-0.007	0.000	0.000	0.000	0.000
28	Q	28	LEU	0	-0.003	-0.018	23.094	-0.002	-0.002	0.000	0.000	0.000	0.000
29	Q	29	GLY	0	0.020	0.028	25.958	-0.011	-0.011	0.000	0.000	0.000	0.000
30	Q	30	PHE	0	0.010	-0.009	26.940	-0.012	-0.012	0.000	0.000	0.000	0.000
31	Q	31	LEU	0	0.000	0.003	23.352	-0.008	-0.008	0.000	0.000	0.000	0.000
32	Q	32	ALA	0	0.013	0.002	26.838	-0.009	-0.009	0.000	0.000	0.000	0.000
33	Q	33	LEU	0	-0.001	0.021	30.120	-0.011	-0.011	0.000	0.000	0.000	0.000
34	Q	34	ALA	0	-0.014	0.004	28.157	-0.009	-0.009	0.000	0.000	0.000	0.000
35	Q	35	VAL	0	-0.011	-0.011	28.144	-0.008	-0.008	0.000	0.000	0.000	0.000
36	Q	36	THR	0	-0.059	-0.039	30.889	-0.010	-0.010	0.000	0.000	0.000	0.000
37	Q	37	VAL	0	0.006	0.017	34.482	-0.008	-0.008	0.000	0.000	0.000	0.000
38	Q	38	PRO	0	0.028	0.013	35.372	0.004	0.004	0.000	0.000	0.000	0.000
39	Q	39	PRO	0	-0.008	-0.010	33.964	0.000	0.000	0.000	0.000	0.000	0.000
40	Q	40	PHE	0	0.010	0.008	35.035	0.003	0.003	0.000	0.000	0.000	0.000
41	Q	41	PRO	0	0.049	0.036	36.743	0.001	0.001	0.000	0.000	0.000	0.000
42	Q	42	GLY	0	0.091	0.025	35.870	0.004	0.004	0.000	0.000	0.000	0.000
43	Q	43	ALA	0	-0.026	-0.002	31.024	0.007	0.007	0.000	0.000	0.000	0.000
44	Q	44	VAL	0	0.039	0.040	31.015	0.009	0.009	0.000	0.000	0.000	0.000
45	Q	45	LEU	0	0.019	0.009	32.118	0.005	0.005	0.000	0.000	0.000	0.000
46	Q	46	VAL	0	-0.017	-0.012	28.515	0.006	0.006	0.000	0.000	0.000	0.000
47	Q	47	THR	0	-0.029	-0.033	26.836	0.015	0.015	0.000	0.000	0.000	0.000
48	Q	48	VAL	0	0.012	0.002	27.695	0.008	0.008	0.000	0.000	0.000	0.000
49	Q	49	ALA	0	0.012	0.018	29.225	0.005	0.005	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	-0.016	-0.013	23.641	0.010	0.010	0.000	0.000	0.000	0.000
51	Q	51	LEU	0	0.012	0.016	23.031	0.018	0.018	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	0.034	0.027	24.881	0.004	0.004	0.000	0.000	0.000	0.000
53	Q	53	PHE	0	0.022	-0.009	25.096	0.006	0.006	0.000	0.000	0.000	0.000
54	Q	54	THR	0	-0.063	-0.044	19.741	0.030	0.030	0.000	0.000	0.000	0.000
55	Q	55	PHE	0	-0.063	-0.041	18.860	0.018	0.018	0.000	0.000	0.000	0.000
56	Q	56	LEU	0	-0.006	0.015	23.377	-0.010	-0.010	0.000	0.000	0.000	0.000
57	Q	57	GLY	0	-0.026	-0.005	25.958	-0.006	-0.006	0.000	0.000	0.000	0.000
58	Q	58	ALA	0	-0.061	-0.034	20.366	0.006	0.006	0.000	0.000	0.000	0.000
59	Q	59	ARG	1	0.971	0.972	20.123	-0.200	-0.200	0.000	0.000	0.000	0.000
60	Q	60	VAL	0	-0.007	0.015	15.332	0.017	0.017	0.000	0.000	0.000	0.000
61	Q	61	PRO	0	0.023	-0.001	13.061	-0.043	-0.043	0.000	0.000	0.000	0.000
62	Q	62	LEU	0	0.082	0.037	14.805	0.005	0.005	0.000	0.000	0.000	0.000
63	Q	63	ARG	1	0.983	0.988	12.842	-0.040	-0.040	0.000	0.000	0.000	0.000
64	Q	64	PHE	0	0.001	0.009	9.431	-0.015	-0.015	0.000	0.000	0.000	0.000
65	Q	65	TRP	0	0.068	0.037	12.339	-0.008	-0.008	0.000	0.000	0.000	0.000
66	Q	66	ALA	0	0.031	0.011	15.124	0.004	0.004	0.000	0.000	0.000	0.000
67	Q	67	SER	0	-0.088	-0.056	11.315	-0.021	-0.021	0.000	0.000	0.000	0.000
68	Q	68	VAL	0	-0.002	-0.011	11.194	-0.002	-0.002	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	0.006	-0.004	13.673	0.011	0.011	0.000	0.000	0.000	0.000
70	Q	70	VAL	0	0.006	0.008	15.993	-0.009	-0.009	0.000	0.000	0.000	0.000
71	Q	71	LEU	0	-0.030	-0.009	12.024	-0.006	-0.006	0.000	0.000	0.000	0.000
72	Q	72	PRO	0	-0.001	-0.006	16.517	-0.008	-0.008	0.000	0.000	0.000	0.000
73	Q	73	LEU	0	0.012	0.024	19.658	-0.012	-0.012	0.000	0.000	0.000	0.000
74	Q	74	GLY	0	0.043	0.016	20.198	-0.011	-0.011	0.000	0.000	0.000	0.000
75	Q	75	PHE	0	0.005	0.011	20.968	-0.006	-0.006	0.000	0.000	0.000	0.000
76	Q	76	LEU	0	0.008	0.010	22.731	-0.008	-0.008	0.000	0.000	0.000	0.000
77	Q	77	THR	0	-0.046	-0.022	24.945	-0.010	-0.010	0.000	0.000	0.000	0.000
78	Q	78	THR	0	0.022	-0.002	25.512	-0.009	-0.009	0.000	0.000	0.000	0.000
79	Q	79	GLY	0	0.006	0.012	27.758	-0.003	-0.003	0.000	0.000	0.000	0.000
80	Q	80	ALA	0	-0.016	-0.021	29.430	-0.004	-0.004	0.000	0.000	0.000	0.000
81	Q	81	ALA	0	0.014	-0.001	30.929	-0.004	-0.004	0.000	0.000	0.000	0.000
82	Q	82	VAL	0	-0.013	-0.008	31.888	-0.004	-0.004	0.000	0.000	0.000	0.000
83	Q	83	LEU	0	-0.028	-0.011	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
84	Q	84	LEU	0	-0.028	-0.008	35.303	-0.003	-0.003	0.000	0.000	0.000	0.000
85	Q	85	ILE	0	-0.025	-0.002	35.730	-0.005	-0.005	0.000	0.000	0.000	0.000
86	Q	86	GLN	0	0.008	0.001	38.970	0.005	0.005	0.000	0.000	0.000	0.000
87	Q	87	ILE	0	-0.006	-0.015	38.911	-0.003	-0.003	0.000	0.000	0.000	0.000
88	Q	88	GLY	0	-0.004	-0.004	42.980	0.002	0.002	0.000	0.000	0.000	0.000
89	Q	89	PRO	0	-0.006	-0.010	46.626	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Q	90	GLU	-1	-0.927	-0.952	49.781	0.025	0.025	0.000	0.000	0.000	0.000
91	Q	91	GLY	0	-0.008	0.011	46.687	-0.002	-0.002	0.000	0.000	0.000	0.000
92	Q	92	ILE	0	-0.058	-0.041	41.286	0.003	0.003	0.000	0.000	0.000	0.000
93	Q	93	GLY	0	0.046	0.024	42.859	-0.003	-0.003	0.000	0.000	0.000	0.000
94	Q	94	LEU	0	-0.020	-0.006	40.205	0.003	0.003	0.000	0.000	0.000	0.000
95	Q	95	ALA	0	0.008	0.010	40.748	-0.001	-0.001	0.000	0.000	0.000	0.000
96	Q	96	PRO	0	0.013	0.004	42.717	0.001	0.001	0.000	0.000	0.000	0.000
97	Q	97	ASP	-1	-0.791	-0.883	43.205	0.054	0.054	0.000	0.000	0.000	0.000
98	Q	98	GLY	0	0.028	0.012	39.465	0.004	0.004	0.000	0.000	0.000	0.000
99	Q	99	PRO	0	0.009	-0.005	37.865	0.005	0.005	0.000	0.000	0.000	0.000
100	Q	100	ALA	0	0.007	0.012	37.477	0.004	0.004	0.000	0.000	0.000	0.000
101	Q	101	LYS	1	0.852	0.908	37.653	-0.054	-0.054	0.000	0.000	0.000	0.000
102	Q	102	ALA	0	0.028	0.021	33.831	0.007	0.007	0.000	0.000	0.000	0.000
103	Q	103	ALA	0	0.011	0.004	32.912	0.007	0.007	0.000	0.000	0.000	0.000
104	Q	104	ALA	0	-0.013	-0.009	33.436	0.007	0.007	0.000	0.000	0.000	0.000
105	Q	105	LEU	0	0.002	0.007	29.309	0.009	0.009	0.000	0.000	0.000	0.000
106	Q	106	VAL	0	0.019	0.005	28.438	0.012	0.012	0.000	0.000	0.000	0.000
107	Q	107	MET	0	-0.006	0.019	28.635	0.010	0.010	0.000	0.000	0.000	0.000
108	Q	108	ARG	1	0.878	0.946	29.439	-0.112	-0.112	0.000	0.000	0.000	0.000
109	Q	109	ALA	0	0.015	0.004	25.807	0.015	0.015	0.000	0.000	0.000	0.000
110	Q	110	THR	0	-0.014	-0.019	24.526	0.020	0.020	0.000	0.000	0.000	0.000
111	Q	111	ALA	0	0.060	0.051	24.466	0.018	0.018	0.000	0.000	0.000	0.000
112	Q	112	ALA	0	0.042	0.013	25.076	0.017	0.017	0.000	0.000	0.000	0.000
113	Q	113	THR	0	-0.044	-0.036	19.610	0.032	0.032	0.000	0.000	0.000	0.000
114	Q	114	CYS	0	-0.045	-0.032	20.246	0.030	0.030	0.000	0.000	0.000	0.000
115	Q	115	CYS	0	-0.057	-0.009	21.251	0.017	0.017	0.000	0.000	0.000	0.000
116	Q	116	LEU	0	0.000	0.002	17.426	0.027	0.027	0.000	0.000	0.000	0.000
117	Q	117	LEU	0	0.006	-0.005	15.494	0.061	0.061	0.000	0.000	0.000	0.000
118	Q	118	PHE	0	0.009	0.025	16.805	0.049	0.049	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.005	0.012	18.518	0.027	0.027	0.000	0.000	0.000	0.000
120	Q	120	ALA	0	0.006	-0.005	13.525	0.042	0.042	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.056	-0.050	13.118	0.095	0.095	0.000	0.000	0.000	0.000
122	Q	122	THR	0	-0.033	-0.025	14.782	-0.018	-0.018	0.000	0.000	0.000	0.000
123	Q	123	THR	0	-0.070	-0.046	16.534	-0.044	-0.044	0.000	0.000	0.000	0.000
124	Q	124	PRO	0	0.045	0.032	12.909	0.013	0.013	0.000	0.000	0.000	0.000
125	Q	125	ALA	0	0.053	0.027	13.149	-0.104	-0.104	0.000	0.000	0.000	0.000
126	Q	126	ALA	0	0.045	0.024	14.539	-0.090	-0.090	0.000	0.000	0.000	0.000
127	Q	127	ASP	-1	-0.822	-0.880	16.320	0.366	0.366	0.000	0.000	0.000	0.000
128	Q	128	LEU	0	0.011	-0.003	17.054	-0.060	-0.060	0.000	0.000	0.000	0.000
129	Q	129	LEU	0	0.006	0.005	16.401	-0.048	-0.048	0.000	0.000	0.000	0.000
130	Q	130	SER	0	-0.013	-0.020	20.165	-0.051	-0.051	0.000	0.000	0.000	0.000
131	Q	131	GLY	0	-0.047	-0.017	22.375	-0.033	-0.033	0.000	0.000	0.000	0.000
132	Q	132	LEU	0	0.022	0.012	22.063	-0.027	-0.027	0.000	0.000	0.000	0.000
133	Q	133	ARG	1	0.970	0.993	25.582	-0.226	-0.226	0.000	0.000	0.000	0.000
134	Q	134	ARG	1	0.906	0.950	27.490	-0.224	-0.224	0.000	0.000	0.000	0.000
135	Q	135	TRP	0	0.001	0.017	26.257	-0.005	-0.005	0.000	0.000	0.000	0.000
136	Q	136	ARG	1	0.957	0.955	30.720	-0.145	-0.145	0.000	0.000	0.000	0.000
137	Q	137	VAL	0	-0.002	0.012	25.269	-0.007	-0.007	0.000	0.000	0.000	0.000
138	Q	138	PRO	0	0.044	0.027	28.410	0.005	0.005	0.000	0.000	0.000	0.000
139	Q	139	ALA	0	0.046	0.024	26.683	0.017	0.017	0.000	0.000	0.000	0.000
140	Q	140	GLU	-1	-0.794	-0.907	24.886	0.175	0.175	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	0.006	0.001	23.319	0.016	0.016	0.000	0.000	0.000	0.000
142	Q	142	ILE	0	-0.043	-0.016	21.586	0.037	0.037	0.000	0.000	0.000	0.000
143	Q	143	GLU	-1	-0.854	-0.921	20.263	0.220	0.220	0.000	0.000	0.000	0.000
144	Q	144	ILE	0	0.044	0.018	19.092	0.029	0.029	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	-0.009	0.016	17.420	0.040	0.040	0.000	0.000	0.000	0.000
146	Q	146	LEU	0	-0.029	-0.020	15.726	0.101	0.101	0.000	0.000	0.000	0.000
147	Q	147	LEU	0	0.007	0.009	14.637	0.069	0.069	0.000	0.000	0.000	0.000
148	Q	148	THR	0	-0.031	-0.032	13.270	0.003	0.003	0.000	0.000	0.000	0.000
149	Q	149	TYR	0	-0.091	-0.077	11.086	0.031	0.031	0.000	0.000	0.000	0.000
150	Q	150	ARG	1	0.955	0.975	9.872	-0.063	-0.063	0.000	0.000	0.000	0.000
151	Q	151	PHE	0	0.010	-0.008	9.175	-0.050	-0.050	0.000	0.000	0.000	0.000
152	Q	152	VAL	0	-0.003	0.012	6.654	-0.167	-0.167	0.000	0.000	0.000	0.000
153	Q	153	PHE	0	0.011	-0.004	4.185	-0.222	0.249	0.016	-0.100	-0.387	0.001
154	Q	154	ILE	0	0.010	0.015	3.319	-2.928	-2.215	0.032	-0.351	-0.394	-0.003
155	Q	155	LEU	0	0.010	-0.005	5.365	-0.630	-0.630	0.000	0.000	0.000	0.000
156	Q	156	ALA	0	0.016	0.008	2.708	-0.835	-0.106	0.827	-0.403	-1.154	-0.001
157	Q	157	GLU	-1	-0.955	-0.971	2.579	-5.670	-4.288	2.214	-1.149	-2.447	-0.011
158	Q	158	GLU	-1	-0.792	-0.866	3.023	1.474	0.545	0.114	1.050	-0.235	-0.001
159	Q	159	ALA	0	0.042	0.016	5.994	0.184	0.184	0.000	0.000	0.000	0.000
160	Q	160	ALA	0	-0.007	0.015	3.359	0.066	0.346	0.024	-0.054	-0.251	0.000
161	Q	161	ALA	0	0.030	0.024	5.262	0.248	0.284	-0.001	0.000	-0.035	0.000
162	Q	162	MET	0	-0.025	-0.002	7.701	0.235	0.235	0.000	0.000	0.000	0.000
163	Q	163	THR	0	-0.004	-0.028	8.502	0.184	0.184	0.000	0.000	0.000	0.000
164	Q	164	THR	0	-0.026	-0.012	8.172	0.073	0.073	0.000	0.000	0.000	0.000
165	Q	165	ALA	0	0.025	0.019	10.803	0.092	0.092	0.000	0.000	0.000	0.000
166	Q	166	GLN	0	-0.024	-0.022	13.259	0.045	0.045	0.000	0.000	0.000	0.000
167	Q	167	ARG	1	0.843	0.908	9.391	0.821	0.821	0.000	0.000	0.000	0.000
168	Q	168	ALA	0	0.031	0.035	15.096	0.018	0.018	0.000	0.000	0.000	0.000
169	Q	169	ARG	1	0.934	0.980	16.897	0.357	0.357	0.000	0.000	0.000	0.000
170	Q	170	LEU	0	0.063	0.028	18.429	-0.012	-0.012	0.000	0.000	0.000	0.000
171	Q	171	GLY	0	-0.017	-0.017	18.190	0.031	0.031	0.000	0.000	0.000	0.000
172	Q	172	HIS	0	0.042	-0.012	12.937	0.015	0.015	0.000	0.000	0.000	0.000
173	Q	173	ALA	0	-0.014	0.011	18.035	0.010	0.010	0.000	0.000	0.000	0.000
174	Q	174	THR	0	0.060	0.024	21.180	0.015	0.015	0.000	0.000	0.000	0.000
175	Q	175	ARG	1	1.041	1.011	20.563	0.047	0.047	0.000	0.000	0.000	0.000
176	Q	176	ARG	1	0.975	0.994	21.243	0.086	0.086	0.000	0.000	0.000	0.000
177	Q	177	ARG	1	0.873	0.956	21.155	0.170	0.170	0.000	0.000	0.000	0.000
178	Q	178	TRP	0	0.078	0.041	13.708	-0.006	-0.006	0.000	0.000	0.000	0.000
179	Q	179	LEU	0	0.035	0.035	16.966	-0.005	-0.005	0.000	0.000	0.000	0.000
180	Q	180	ARG	1	0.980	0.983	18.404	0.094	0.094	0.000	0.000	0.000	0.000
181	Q	181	SER	0	-0.006	0.000	15.827	-0.008	-0.008	0.000	0.000	0.000	0.000
182	Q	182	THR	0	0.003	-0.016	12.810	-0.030	-0.030	0.000	0.000	0.000	0.000
183	Q	183	ALA	0	0.011	0.004	14.465	0.015	0.015	0.000	0.000	0.000	0.000
184	Q	184	GLN	0	-0.010	-0.010	16.999	-0.010	-0.010	0.000	0.000	0.000	0.000
185	Q	185	VAL	0	-0.028	-0.005	10.096	-0.013	-0.013	0.000	0.000	0.000	0.000
186	Q	186	ILE	0	0.028	0.007	12.834	-0.012	-0.012	0.000	0.000	0.000	0.000
187	Q	187	ALA	0	-0.013	-0.008	13.836	0.009	0.009	0.000	0.000	0.000	0.000
188	Q	188	ALA	0	0.016	0.002	14.708	0.007	0.007	0.000	0.000	0.000	0.000
189	Q	189	LEU	0	-0.030	-0.012	8.500	-0.028	-0.028	0.000	0.000	0.000	0.000
190	Q	190	LEU	0	0.044	0.035	12.476	0.010	0.010	0.000	0.000	0.000	0.000
191	Q	191	PRO	0	0.040	0.016	15.208	0.012	0.012	0.000	0.000	0.000	0.000
192	Q	192	ARG	1	0.837	0.910	10.683	0.558	0.558	0.000	0.000	0.000	0.000
193	Q	193	ALA	0	0.041	0.019	12.364	0.005	0.005	0.000	0.000	0.000	0.000
194	Q	194	LEU	0	0.020	0.010	13.535	0.021	0.021	0.000	0.000	0.000	0.000
195	Q	195	THR	0	-0.020	-0.031	16.721	-0.002	-0.002	0.000	0.000	0.000	0.000
196	Q	196	ARG	1	0.852	0.931	10.021	0.372	0.372	0.000	0.000	0.000	0.000
197	Q	197	ALA	0	0.032	0.015	15.127	0.016	0.016	0.000	0.000	0.000	0.000
198	Q	198	ARG	1	1.015	1.008	17.216	0.014	0.014	0.000	0.000	0.000	0.000
199	Q	199	ARG	1	0.906	0.942	16.281	0.160	0.160	0.000	0.000	0.000	0.000
200	Q	200	LEU	0	-0.039	-0.009	15.503	0.002	0.002	0.000	0.000	0.000	0.000
201	Q	201	GLU	-1	-0.857	-0.920	18.445	0.059	0.059	0.000	0.000	0.000	0.000
202	Q	202	THR	0	0.003	-0.007	21.885	0.002	0.002	0.000	0.000	0.000	0.000
203	Q	203	GLY	0	-0.022	-0.009	20.666	0.000	0.000	0.000	0.000	0.000	0.000
204	Q	204	LEU	0	-0.059	-0.035	19.539	0.007	0.007	0.000	0.000	0.000	0.000
205	Q	205	GLY	0	0.095	0.049	22.704	0.003	0.003	0.000	0.000	0.000	0.000
206	Q	206	ALA	0	-0.049	-0.014	25.115	0.000	0.000	0.000	0.000	0.000	0.000
207	Q	207	ARG	1	0.832	0.910	21.930	-0.055	-0.055	0.000	0.000	0.000	0.000
208	Q	208	ASN	0	-0.016	0.004	27.598	0.003	0.003	0.000	0.000	0.000	0.000
209	Q	209	TRP	0	0.023	0.009	27.549	-0.004	-0.004	0.000	0.000	0.000	0.000
210	Q	210	GLN	0	-0.029	-0.020	23.960	0.011	0.011	0.000	0.000	0.000	0.000
211	Q	211	GLY	0	-0.043	-0.028	23.311	0.014	0.014	0.000	0.000	0.000	0.000
212	Q	212	GLU	-1	-0.798	-0.853	25.227	0.097	0.097	0.000	0.000	0.000	0.000
213	Q	213	MET	0	-0.045	-0.023	20.092	0.009	0.009	0.000	0.000	0.000	0.000
214	Q	214	ARG	1	0.819	0.869	23.256	-0.100	-0.100	0.000	0.000	0.000	0.000
215	Q	215	VAL	0	-0.024	0.000	20.557	-0.010	-0.010	0.000	0.000	0.000	0.000
216	Q	216	LEU	0	0.000	0.004	23.895	0.004	0.004	0.000	0.000	0.000	0.000
217	Q	217	SER	0	-0.039	-0.037	21.965	0.018	0.018	0.000	0.000	0.000	0.000
218	Q	218	THR	0	0.042	0.012	22.987	-0.010	-0.010	0.000	0.000	0.000	0.000
219	Q	219	ARG	1	0.816	0.902	19.983	-0.358	-0.358	0.000	0.000	0.000	0.000
220	Q	220	PRO	0	0.045	0.028	24.972	-0.016	-0.016	0.000	0.000	0.000	0.000
221	Q	221	PRO	0	0.008	-0.009	27.776	0.013	0.013	0.000	0.000	0.000	0.000
222	Q	222	ALA	0	-0.054	-0.014	29.478	0.000	0.000	0.000	0.000	0.000	0.000
223	Q	223	SER	0	0.008	0.002	30.822	-0.013	-0.013	0.000	0.000	0.000	0.000
224	Q	224	ALA	0	0.066	0.020	34.318	0.003	0.003	0.000	0.000	0.000	0.000
225	Q	225	ARG	1	0.981	0.993	34.959	-0.117	-0.117	0.000	0.000	0.000	0.000
226	Q	226	VAL	0	0.010	0.009	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
227	Q	227	LEU	0	-0.005	-0.001	30.714	0.005	0.005	0.000	0.000	0.000	0.000
228	Q	228	GLY	0	0.027	0.022	33.939	0.000	0.000	0.000	0.000	0.000	0.000
229	Q	229	LEU	0	0.007	0.007	34.981	-0.002	-0.002	0.000	0.000	0.000	0.000
230	Q	230	ILE	0	-0.011	-0.016	29.861	-0.001	-0.001	0.000	0.000	0.000	0.000
231	Q	231	LEU	0	0.018	0.013	33.565	0.000	0.000	0.000	0.000	0.000	0.000
232	Q	232	THR	0	0.028	0.004	35.312	-0.004	-0.004	0.000	0.000	0.000	0.000
233	Q	233	LEU	0	-0.025	0.003	33.373	-0.004	-0.004	0.000	0.000	0.000	0.000
234	Q	234	GLN	0	-0.044	-0.043	29.574	-0.005	-0.005	0.000	0.000	0.000	0.000
235	Q	235	ALA	0	0.028	0.012	34.838	-0.002	-0.002	0.000	0.000	0.000	0.000
236	Q	236	ALA	0	-0.012	0.003	38.448	-0.005	-0.005	0.000	0.000	0.000	0.000
237	Q	237	ILE	0	-0.008	-0.013	33.667	-0.003	-0.003	0.000	0.000	0.000	0.000
238	Q	238	LEU	0	-0.012	-0.001	37.120	-0.002	-0.002	0.000	0.000	0.000	0.000
239	Q	239	ALA	0	0.002	-0.001	38.083	-0.003	-0.003	0.000	0.000	0.000	0.000
240	Q	240	ALA	0	-0.009	-0.015	39.726	-0.004	-0.004	0.000	0.000	0.000	0.000
241	Q	241	GLY	0	-0.009	-0.008	38.368	-0.003	-0.003	0.000	0.000	0.000	0.000
242	Q	242	VAL	0	-0.046	-0.032	39.442	0.000	0.000	0.000	0.000	0.000	0.000
243	Q	243	LEU	0	-0.018	0.012	41.562	-0.004	-0.004	0.000	0.000	0.000	0.000

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