FMO DATABASE

FMODB ID: R9948

Calculation Name: 4TQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TQL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2572389.349159
FMO2-HF: Nuclear repulsion	2473151.13228
FMO2-HF: Total energy	-99238.216879
FMO2-MP2: Total energy	-99519.481898

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:9:TYR)

Summations of interaction energy for fragment #1(A:9: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.
-39.961	-68.247	104.645	-43.491	-32.867	-0.133

Interaction energy analysis for fragmet #1(A:9:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.099

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	11	GLN	0	0.040	0.023	3.320	-4.108	-1.683	-0.005	-1.133	-1.287	0.003
4	A	12	MET	0	-0.011	0.025	2.628	-1.152	0.335	0.297	-0.434	-1.350	0.000
5	A	13	VAL	0	-0.019	-0.007	2.727	-1.665	-0.279	2.165	-0.735	-2.817	0.004
6	A	14	GLN	0	-0.010	-0.021	4.923	-0.102	0.061	-0.001	-0.014	-0.147	0.000
7	A	15	GLU	-1	-0.898	-0.968	7.809	-0.522	-0.522	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.001	0.007	4.276	0.014	0.128	-0.001	-0.006	-0.106	0.000
9	A	17	GLU	-1	-0.909	-0.954	8.087	0.782	0.782	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.935	0.982	10.154	0.160	0.160	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.022	-0.015	11.105	0.045	0.045	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.958	0.977	11.379	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.879	-0.934	13.304	0.152	0.152	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.858	0.930	14.486	0.370	0.370	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.017	-0.014	14.071	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.927	-0.959	17.660	0.095	0.095	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.953	0.976	19.318	0.010	0.010	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.003	0.002	20.053	0.000	0.000	0.000	0.000	0.000	0.000
19	A	27	TYR	0	0.001	-0.007	21.895	0.012	0.012	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.970	0.965	23.638	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.877	-0.918	25.455	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	30	MET	0	-0.025	-0.006	26.596	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.038	-0.027	27.314	0.004	0.004	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.938	-0.963	29.611	0.000	0.000	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.051	-0.031	31.205	0.003	0.003	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.015	-0.011	30.860	0.002	0.002	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.028	0.007	33.817	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	LYS	1	1.017	1.007	34.855	0.016	0.016	0.000	0.000	0.000	0.000
29	A	37	ALA	0	0.014	0.016	37.054	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.003	-0.015	36.723	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.950	-0.976	39.528	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.040	-0.028	41.135	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	MET	0	-0.019	0.008	39.635	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.961	0.985	44.369	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.959	0.968	45.341	0.006	0.006	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.023	0.027	46.222	0.000	0.000	0.000	0.000	0.000	0.000
37	A	45	PHE	0	-0.043	-0.014	48.759	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.047	-0.043	50.221	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	GLU	-1	-0.907	-0.943	52.120	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.085	0.036	53.207	0.000	0.000	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.885	0.947	54.779	0.003	0.003	0.000	0.000	0.000	0.000
42	A	50	GLN	0	-0.050	-0.037	55.347	0.000	0.000	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.881	-0.930	58.233	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.043	-0.018	58.759	0.000	0.000	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.974	-1.004	60.773	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	LYS	1	1.018	1.013	60.694	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.060	0.033	64.129	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.023	-0.016	63.822	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.993	-1.005	65.780	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.925	-0.968	68.723	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.056	-0.014	67.208	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.942	0.969	71.389	0.002	0.002	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.994	0.997	71.085	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	LEU	0	0.006	0.009	73.404	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.005	0.003	75.907	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.912	-0.974	77.277	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-1.023	-1.006	79.067	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.077	0.036	80.385	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.892	0.948	81.901	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.945	0.978	80.772	0.002	0.002	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.931	0.980	85.416	0.006	0.006	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.024	0.005	84.735	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.935	-0.968	87.625	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	72	GLN	0	0.051	0.010	89.464	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	MET	0	-0.068	-0.021	88.902	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.010	0.000	89.652	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.033	-0.010	93.687	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	GLN	0	-0.016	-0.012	93.582	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	ILE	0	-0.023	-0.009	94.335	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.917	0.963	95.057	0.002	0.002	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.006	0.010	99.680	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	GLY	0	-0.090	-0.041	101.238	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.053	0.007	102.254	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.786	-0.906	104.369	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.918	0.975	100.270	0.005	0.005	0.000	0.000	0.000	0.000
76	A	84	GLN	0	-0.019	-0.006	101.512	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.981	0.992	100.261	0.003	0.003	0.000	0.000	0.000	0.000
78	A	86	MET	0	-0.013	0.004	98.755	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.856	-0.943	96.906	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.941	-0.968	95.755	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.036	-0.028	94.076	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.015	-0.008	92.496	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.923	0.984	91.073	0.008	0.008	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.963	0.975	90.145	0.005	0.005	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.031	0.006	88.220	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.941	0.966	86.462	0.007	0.007	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.906	-0.957	85.309	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.886	-0.962	83.253	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.005	0.006	81.567	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.941	0.980	80.601	0.011	0.011	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.981	0.999	79.681	0.007	0.007	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.030	0.010	77.069	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.947	0.966	75.319	0.011	0.011	0.000	0.000	0.000	0.000
94	A	102	ASP	-1	-0.843	-0.913	74.844	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.816	0.915	73.920	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	MET	0	-0.026	-0.018	71.481	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.868	-0.924	70.042	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.940	0.960	69.286	0.012	0.012	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.049	-0.015	67.074	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	LEU	0	0.026	0.008	65.206	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.918	-0.946	64.260	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.919	0.947	63.390	0.013	0.013	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.031	0.015	61.113	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.915	0.964	59.598	0.019	0.019	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.018	-0.004	58.524	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.080	0.051	56.604	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.064	-0.026	52.887	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	GLN	0	0.006	0.005	53.725	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.916	-0.951	52.951	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.035	-0.026	50.871	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	LYN	0	-0.031	-0.014	49.035	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.001	0.004	48.075	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.906	0.956	47.196	0.023	0.023	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.004	0.003	44.718	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.835	-0.920	43.320	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.932	0.971	42.606	0.038	0.038	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.002	-0.001	40.416	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.016	0.008	38.609	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.904	0.953	37.690	0.061	0.061	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.044	0.014	37.019	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.012	0.013	34.194	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.913	0.951	32.998	0.057	0.057	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.910	-0.945	32.379	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.938	-0.969	31.312	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	133	MET	0	-0.016	-0.013	27.577	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.988	1.001	27.517	0.128	0.128	0.000	0.000	0.000	0.000
127	A	135	LYS	1	0.932	0.971	27.220	0.100	0.100	0.000	0.000	0.000	0.000
128	A	136	MET	0	-0.061	-0.041	24.173	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.981	0.999	22.938	0.209	0.209	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.869	-0.938	22.236	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.855	0.932	22.050	0.129	0.129	0.000	0.000	0.000	0.000
132	A	140	MET	0	0.002	0.004	18.579	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.831	-0.917	17.476	-0.358	-0.358	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.936	0.973	18.135	0.254	0.254	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.016	0.001	14.058	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.036	0.010	12.648	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.891	0.948	13.665	0.356	0.356	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.946	-0.972	14.236	-0.599	-0.599	0.000	0.000	0.000	0.000
139	A	147	MET	0	-0.004	-0.004	8.891	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	148	LYS	1	0.947	0.968	9.811	0.474	0.474	0.000	0.000	0.000	0.000
141	A	149	GLN	0	0.001	0.006	11.996	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	150	ARG	1	1.012	1.008	9.311	0.880	0.880	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.022	0.000	7.140	-0.210	-0.210	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.982	-1.003	8.821	-0.940	-0.940	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.939	-0.967	9.771	-1.073	-1.073	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.064	-0.045	4.346	-0.188	-0.058	-0.001	-0.013	-0.116	0.000
147	A	155	LYS	1	0.939	0.978	7.575	1.204	1.204	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.946	0.992	10.283	0.783	0.783	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.914	0.954	9.566	0.888	0.888	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.032	-0.006	6.585	0.215	0.215	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.881	-0.937	9.118	-1.023	-1.023	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.006	0.001	9.635	0.174	0.174	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.947	-0.975	5.244	-2.728	-2.728	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.866	-0.952	8.287	-0.716	-0.716	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.956	-0.979	6.384	0.521	0.521	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.004	-0.020	2.107	-1.314	-0.188	2.360	-0.843	-2.643	-0.005
157	A	165	LEU	0	0.064	0.034	4.767	-0.932	-0.682	0.000	-0.016	-0.235	0.000
158	A	166	GLU	-1	-0.907	-0.965	6.497	-1.354	-1.354	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.895	0.976	1.825	-10.351	-6.846	13.536	-6.751	-10.289	-0.015
160	A	168	ILE	0	0.027	0.052	1.353	-19.835	-57.298	77.187	-30.179	-9.545	-0.112
161	A	169	LYS	1	0.956	0.970	3.386	2.620	2.762	0.034	0.172	-0.348	-0.002
162	A	170	LYS	1	0.986	1.017	4.856	0.299	0.299	0.000	0.000	0.000	0.000
163	A	171	ASN	0	-0.002	-0.003	1.897	-1.541	-3.164	9.075	-3.537	-3.915	-0.006
164	A	172	ILE	0	-0.034	-0.016	5.048	0.516	0.588	-0.001	-0.002	-0.069	0.000
165	A	173	ASP	-1	-0.919	-0.962	7.862	-0.695	-0.695	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.913	-0.965	7.989	0.231	0.231	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.005	-0.001	7.822	0.156	0.156	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.994	1.002	11.078	0.438	0.438	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.928	0.958	12.912	0.199	0.199	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.009	0.007	12.488	0.045	0.045	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.024	0.006	15.293	0.034	0.034	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.906	-0.966	17.372	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.910	-0.947	18.554	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.021	-0.031	18.482	0.022	0.022	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.006	0.007	20.930	0.013	0.013	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.898	0.958	23.096	0.114	0.114	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.976	1.015	22.111	0.013	0.013	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.014	0.014	25.632	0.008	0.008	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.902	-0.981	27.415	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.949	-0.969	28.008	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.032	-0.026	29.279	0.010	0.010	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.007	0.006	31.660	0.003	0.003	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.801	0.894	32.647	0.074	0.074	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.809	-0.890	34.971	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.019	-0.007	36.153	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.943	0.975	37.785	0.045	0.045	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.926	0.971	39.366	0.010	0.010	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.035	-0.018	39.253	0.002	0.002	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.061	0.021	42.250	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.893	-0.956	43.641	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.073	-0.039	45.264	0.004	0.004	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.012	-0.016	45.748	0.002	0.002	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.058	0.047	48.403	0.001	0.001	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.946	0.975	49.953	0.010	0.010	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.853	0.913	50.656	0.004	0.004	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.061	0.041	53.001	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	LYS	1	0.971	0.980	52.508	0.024	0.024	0.000	0.000	0.000	0.000
198	A	206	GLN	0	-0.006	-0.004	54.763	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.000	0.011	56.361	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.024	0.014	57.900	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.960	-0.990	60.298	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.873	0.960	62.022	0.005	0.005	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.058	0.013	63.419	0.001	0.001	0.000	0.000	0.000	0.000
204	A	212	LYS	1	1.012	1.002	65.040	0.013	0.013	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.049	0.029	66.679	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	VAL	0	-0.055	-0.024	67.373	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.035	0.004	69.495	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.934	-0.970	70.656	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.907	-0.960	72.262	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.100	-0.050	72.857	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	ILE	0	0.035	0.015	75.398	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	LYS	1	0.975	0.990	77.054	0.004	0.004	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.860	0.940	76.436	0.003	0.003	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.002	-0.007	80.039	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.035	0.021	80.379	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	GLN	0	0.031	0.026	81.410	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.068	-0.030	83.871	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ILE	0	0.004	-0.009	85.160	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.911	-0.960	85.597	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.957	0.983	86.014	0.003	0.003	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.016	-0.008	90.653	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.929	0.990	91.972	0.006	0.006	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.847	-0.932	92.390	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.122	-0.058	93.804	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.028	0.008	96.434	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.891	-0.968	96.442	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.866	0.942	95.396	0.003	0.003	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.013	-0.007	100.806	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.052	-0.016	102.046	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	LYS	1	0.912	0.977	103.540	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.008	0.014	105.543	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:TYR)