FMO DATABASE

FMODB ID: 72LKK

Calculation Name: 1VJZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X274

Base Structure: X-ray

Registration Date: 2023-09-20

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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5801662.567495
FMO2-HF: Nuclear repulsion	5666898.468957
FMO2-HF: Total energy	-134764.098538
FMO2-MP2: Total energy	-135163.180629

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-3.685	-0.125	0.75	-1.3	-3.01	-0.003

Interaction energy analysis for fragmet #1(A:5:ILE)

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 : -0.017

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	7	ARG	1	0.874	0.938	3.502	-1.038	0.534	0.021	-0.745	-0.848	0.000
4	A	8	TRP	0	0.023	0.018	2.543	-1.286	0.169	0.725	-0.468	-1.712	-0.003
5	A	9	ARG	1	0.882	0.947	6.026	0.713	0.713	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.027	0.020	9.736	0.084	0.084	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.003	0.011	12.075	0.016	0.016	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.016	-0.006	13.595	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.015	0.000	16.012	0.028	0.028	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.045	-0.002	18.305	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.863	-0.924	21.468	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.006	-0.005	21.319	0.017	0.017	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.008	0.006	21.933	0.000	0.000	0.000	0.000	0.000	0.000
14	A	18	SER	0	0.020	0.009	23.543	0.001	0.001	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.029	-0.039	27.294	0.006	0.006	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.898	0.953	30.175	0.092	0.092	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.051	-0.001	26.161	0.000	0.000	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.032	0.001	27.948	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.042	0.008	24.270	0.008	0.008	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.070	-0.040	24.332	0.005	0.005	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.029	0.016	19.309	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.945	0.971	22.044	0.096	0.096	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.793	-0.866	20.688	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.879	-0.956	20.624	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.789	-0.874	18.826	-0.151	-0.151	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.028	-0.020	14.130	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.059	0.033	16.844	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	TRP	0	-0.016	-0.015	19.233	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.009	0.003	14.289	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.032	0.023	14.553	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.024	-0.007	15.590	0.019	0.019	0.000	0.000	0.000	0.000
32	A	36	TRP	0	-0.081	-0.045	17.725	0.004	0.004	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.901	-0.944	13.927	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.101	-0.064	11.855	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	39	ASN	0	0.045	0.015	6.289	0.009	0.009	0.000	0.000	0.000	0.000
36	A	40	PHE	0	0.004	0.003	6.354	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.052	0.017	8.802	0.071	0.071	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.733	0.859	11.051	0.402	0.402	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.009	-0.005	12.879	0.042	0.042	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.006	0.012	16.139	0.004	0.004	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.030	-0.021	17.925	0.031	0.031	0.000	0.000	0.000	0.000
42	A	46	CYS	0	-0.014	0.005	21.053	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.108	0.030	24.602	0.004	0.004	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.035	-0.026	25.618	0.011	0.011	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.029	-0.004	25.061	0.009	0.009	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.056	-0.025	21.902	0.007	0.007	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.007	-0.008	28.284	0.005	0.005	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.860	-0.928	30.136	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.879	0.936	32.886	0.089	0.089	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.034	-0.001	34.503	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.003	-0.015	34.702	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	56	PRO	0	0.047	0.027	30.523	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.069	0.031	29.707	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.062	-0.010	30.619	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.016	0.011	25.536	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.825	0.925	29.085	0.083	0.083	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.917	-0.982	26.643	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.837	-0.913	26.317	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.010	0.008	22.983	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.028	-0.043	20.156	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.916	-0.935	22.165	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.842	0.934	23.190	0.078	0.078	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.000	0.000	17.796	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.746	-0.825	18.190	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.896	0.971	18.682	0.047	0.047	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.026	0.020	15.548	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.000	0.001	13.323	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.041	-0.020	14.556	0.024	0.024	0.000	0.000	0.000	0.000
69	A	73	TRP	0	0.029	-0.015	16.676	0.017	0.017	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.028	0.017	12.594	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.988	-0.988	12.001	0.204	0.204	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.898	0.956	13.140	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.082	-0.082	14.574	0.020	0.020	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.014	0.023	10.308	0.002	0.002	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.084	-0.045	9.481	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	80	HIS	1	0.804	0.887	5.298	0.585	0.585	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.036	0.014	7.635	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	82	CYS	0	-0.077	-0.026	9.100	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.045	0.021	10.657	0.020	0.020	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.002	-0.014	14.081	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.014	0.027	16.018	0.031	0.031	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.039	0.006	19.532	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.769	0.881	21.214	0.146	0.146	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.033	0.018	22.827	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.002	-0.004	24.851	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.060	0.036	27.553	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.074	-0.068	23.190	0.006	0.006	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.062	0.009	24.904	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.015	0.007	23.584	0.013	0.013	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.018	0.010	26.164	0.014	0.014	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.965	0.977	27.742	0.155	0.155	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.840	-0.895	29.353	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.041	-0.030	31.811	0.009	0.009	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.918	-0.952	32.015	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.856	-0.916	29.368	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.946	0.963	32.814	0.080	0.080	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.040	0.028	32.507	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.020	-0.001	30.214	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.020	0.016	23.768	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	TRP	0	-0.011	-0.021	21.768	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.775	0.870	28.204	0.125	0.125	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.920	-0.951	31.351	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.873	-0.937	31.110	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	108	THR	0	0.045	0.025	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.030	-0.007	29.505	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	GLN	0	-0.008	-0.020	26.792	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.922	-0.960	26.661	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.015	-0.009	27.714	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.025	-0.023	19.865	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.013	0.002	22.868	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.019	0.003	23.261	0.001	0.001	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.030	-0.019	23.125	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	TRP	0	-0.012	-0.015	15.659	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.000	0.003	19.442	0.004	0.004	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.004	-0.003	21.424	0.012	0.012	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.006	0.007	16.724	0.009	0.009	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.016	-0.016	16.727	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.893	0.939	17.795	0.081	0.081	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.811	0.904	19.720	0.072	0.072	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.031	-0.064	14.860	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.913	0.970	15.059	0.021	0.021	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.027	-0.014	14.781	0.013	0.013	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.008	0.019	11.196	0.038	0.038	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.062	0.022	7.589	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.076	0.018	5.903	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.023	-0.007	3.620	-0.565	-0.203	0.005	-0.072	-0.296	0.000
127	A	131	HIS	0	0.014	0.015	4.772	-0.085	-0.043	-0.001	-0.003	-0.037	0.000
128	A	132	LEU	0	0.003	0.024	8.007	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.014	0.003	6.783	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.013	0.005	8.839	0.035	0.035	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.031	-0.017	11.747	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.025	0.002	13.185	0.038	0.038	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.019	-0.002	16.437	0.036	0.036	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.013	0.016	17.743	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.873	-0.937	18.345	-0.267	-0.267	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.016	0.022	19.310	0.031	0.031	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.070	0.036	22.498	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	142	PHE	0	0.038	0.014	24.720	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.042	-0.025	25.519	0.007	0.007	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.776	-0.868	28.149	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.009	-0.012	31.786	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.047	-0.016	33.051	0.009	0.009	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.044	-0.017	29.768	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	MET	0	0.026	0.015	24.516	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.013	0.016	28.861	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.077	0.010	23.866	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.918	-0.969	24.775	-0.164	-0.164	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.756	-0.838	26.432	-0.139	-0.139	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.889	0.938	18.771	0.280	0.280	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.010	-0.011	21.343	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.020	0.008	22.002	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.021	0.022	22.720	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ILE	0	-0.007	-0.008	17.130	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.976	0.987	18.988	0.196	0.196	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.934	0.983	20.389	0.136	0.136	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.002	0.001	18.892	0.013	0.013	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.001	-0.009	14.537	0.005	0.005	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.040	-0.024	17.609	0.015	0.015	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.833	-0.897	20.325	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.022	-0.006	14.997	0.012	0.012	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.779	0.873	11.130	0.371	0.371	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.829	0.912	17.348	0.107	0.107	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.087	-0.019	18.931	0.022	0.022	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.876	-0.974	14.155	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.030	0.008	14.743	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.873	-0.924	10.350	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.778	0.915	9.625	0.092	0.092	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.012	-0.004	4.199	-0.142	-0.013	0.000	-0.012	-0.117	0.000
169	A	173	ILE	0	-0.019	-0.014	8.402	0.045	0.045	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.025	-0.021	6.868	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	175	ILE	0	0.005	-0.013	10.296	0.108	0.108	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.749	-0.848	13.488	-0.509	-0.509	0.000	0.000	0.000	0.000
173	A	177	GLY	0	-0.007	-0.002	15.442	0.027	0.027	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.032	0.010	17.485	0.024	0.024	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.000	-0.013	21.150	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	180	TYR	0	-0.066	-0.044	21.864	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.037	0.024	17.904	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.052	-0.045	17.828	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.028	-0.001	20.033	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.003	0.006	17.171	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.017	-0.017	17.076	0.044	0.044	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.866	-0.935	17.846	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.963	-0.966	20.063	-0.213	-0.213	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.093	-0.059	16.450	0.020	0.020	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.009	0.013	15.706	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.044	-0.015	14.102	0.048	0.048	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.863	-0.926	12.418	-0.286	-0.286	0.000	0.000	0.000	0.000
188	A	192	ASN	0	0.042	0.010	7.612	-0.150	-0.150	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.033	-0.022	9.073	0.037	0.037	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.006	0.012	5.097	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.006	0.003	8.294	0.181	0.181	0.000	0.000	0.000	0.000
192	A	196	SER	0	-0.044	-0.032	10.655	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	197	CYS	0	0.000	0.008	12.200	0.071	0.071	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.822	0.905	14.821	0.409	0.409	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.044	0.031	17.322	0.001	0.001	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.041	-0.078	18.835	0.028	0.028	0.000	0.000	0.000	0.000
197	A	201	ILE	0	-0.006	0.066	21.910	0.030	0.030	0.000	0.000	0.000	0.000
198	A	202	PRO	0	0.017	0.008	23.964	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.095	-0.014	24.833	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.012	0.022	28.520	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.033	0.023	27.102	0.008	0.008	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.034	-0.011	24.005	0.011	0.011	0.000	0.000	0.000	0.000
203	A	207	HIS	1	0.868	0.920	24.190	0.213	0.213	0.000	0.000	0.000	0.000
204	A	208	TYR	0	0.071	0.052	29.160	0.012	0.012	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.914	0.939	32.561	0.098	0.098	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.012	0.025	30.159	0.002	0.002	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.828	-0.899	32.172	-0.120	-0.120	0.000	0.000	0.000	0.000
208	A	212	TRP	0	-0.037	-0.012	26.825	0.005	0.005	0.000	0.000	0.000	0.000
209	A	213	VAL	0	-0.033	-0.018	28.611	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.840	-0.904	31.872	-0.105	-0.105	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.024	-0.045	33.284	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.810	0.913	35.123	0.104	0.104	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.896	-0.956	38.314	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.077	-0.035	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.018	0.019	35.422	0.005	0.005	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.021	-0.023	36.090	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.027	-0.014	32.290	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.931	-0.954	33.205	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	223	TRP	0	-0.064	-0.033	26.260	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.041	-0.051	30.445	0.006	0.006	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.005	-0.022	31.389	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.065	0.056	30.872	0.007	0.007	0.000	0.000	0.000	0.000
223	A	227	TRP	0	0.023	0.002	31.633	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	228	HIS	0	0.037	0.014	26.254	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	PHE	0	-0.023	-0.021	28.311	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.006	0.003	32.807	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.913	-0.932	31.244	-0.138	-0.138	0.000	0.000	0.000	0.000
228	A	232	TYR	0	-0.004	-0.010	32.299	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.013	-0.008	24.154	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	234	ASN	0	0.047	0.016	28.605	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	ARG	1	0.970	0.970	21.455	0.220	0.220	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.902	-0.942	24.708	-0.193	-0.193	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.984	0.997	25.564	0.171	0.171	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.023	-0.018	21.999	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.008	0.001	20.021	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.903	-0.965	21.026	-0.220	-0.220	0.000	0.000	0.000	0.000
237	A	241	HIS	0	-0.023	-0.007	19.500	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	TYR	0	-0.031	-0.075	16.387	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.024	0.013	16.959	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.068	-0.036	18.695	0.002	0.002	0.000	0.000	0.000	0.000
241	A	245	TRP	0	-0.003	-0.007	13.897	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	246	ILE	0	0.009	0.009	12.801	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.950	0.980	14.656	0.280	0.280	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.000	-0.007	13.468	0.036	0.036	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.865	0.933	9.168	1.206	1.206	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.067	-0.026	12.967	0.032	0.032	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.878	0.946	15.396	0.402	0.402	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.008	0.014	11.755	0.027	0.027	0.000	0.000	0.000	0.000
249	A	253	ILE	0	-0.050	-0.010	10.453	-0.081	-0.081	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.809	-0.886	5.022	-2.206	-2.206	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.041	-0.035	8.204	0.219	0.219	0.000	0.000	0.000	0.000
252	A	256	PHE	0	-0.052	-0.013	7.100	-0.250	-0.250	0.000	0.000	0.000	0.000
253	A	257	CYS	0	-0.023	0.006	9.238	0.180	0.180	0.000	0.000	0.000	0.000
254	A	258	GLY	0	0.001	-0.003	11.849	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.765	-0.832	12.684	-0.291	-0.291	0.000	0.000	0.000	0.000
256	A	260	MET	0	0.009	0.017	15.954	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.031	0.020	18.145	0.012	0.012	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.023	-0.015	21.340	0.006	0.006	0.000	0.000	0.000	0.000
259	A	263	TYR	0	-0.013	-0.018	25.059	0.002	0.002	0.000	0.000	0.000	0.000
260	A	264	ASN	0	0.047	0.013	27.576	0.001	0.001	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.858	0.928	30.042	0.129	0.129	0.000	0.000	0.000	0.000
262	A	266	THR	0	-0.035	-0.033	30.022	0.009	0.009	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.036	-0.025	31.738	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	HIS	0	-0.006	-0.031	27.781	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.902	-0.963	29.746	-0.122	-0.122	0.000	0.000	0.000	0.000
266	A	270	VAL	0	0.004	0.013	30.172	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.051	-0.022	25.483	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.010	-0.001	25.303	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	273	LYS	1	0.953	0.994	25.609	0.118	0.118	0.000	0.000	0.000	0.000
270	A	274	TRP	0	-0.035	-0.028	21.703	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.013	-0.011	19.513	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.830	-0.886	21.058	-0.210	-0.210	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.806	-0.888	21.550	-0.212	-0.212	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.046	-0.019	18.283	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.013	-0.009	16.163	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.897	-0.934	16.706	-0.301	-0.301	0.000	0.000	0.000	0.000
277	A	281	ILE	0	0.013	0.010	17.445	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	282	PHE	0	0.005	-0.011	13.491	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.913	0.979	12.886	0.197	0.197	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.029	-0.005	13.512	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.036	-0.018	14.087	0.004	0.004	0.000	0.000	0.000	0.000
282	A	286	ASN	0	-0.002	-0.007	6.914	0.002	0.002	0.000	0.000	0.000	0.000
283	A	287	ILE	0	-0.024	-0.005	8.956	-0.316	-0.316	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.018	-0.016	8.022	0.083	0.083	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.015	-0.019	9.039	0.132	0.132	0.000	0.000	0.000	0.000
286	A	290	ALA	0	-0.002	-0.004	10.913	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	291	LEU	0	0.006	0.016	13.032	0.034	0.034	0.000	0.000	0.000	0.000
288	A	292	TRP	0	0.032	-0.003	16.696	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.021	-0.012	18.781	0.036	0.036	0.000	0.000	0.000	0.000
290	A	294	PHE	0	0.076	0.048	18.113	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.771	0.840	19.901	0.148	0.148	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.035	0.019	23.523	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.008	0.001	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	298	PHE	0	-0.033	-0.026	22.132	0.003	0.003	0.000	0.000	0.000	0.000
295	A	299	GLY	0	-0.018	0.004	21.550	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.004	-0.006	19.820	0.008	0.008	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.008	-0.004	22.253	0.019	0.019	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.810	-0.891	25.343	-0.113	-0.113	0.000	0.000	0.000	0.000
299	A	303	SER	0	0.039	0.059	26.268	0.005	0.005	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.962	-0.993	28.124	-0.105	-0.105	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.875	0.950	26.154	0.161	0.161	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.850	0.928	32.379	0.109	0.109	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.814	-0.923	33.550	-0.105	-0.105	0.000	0.000	0.000	0.000
304	A	308	VAL	0	-0.013	0.006	30.004	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.950	-0.959	33.306	-0.061	-0.061	0.000	0.000	0.000	0.000
306	A	310	TYR	0	-0.075	-0.074	28.645	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.786	-0.872	28.803	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.901	-0.949	30.620	-0.055	-0.055	0.000	0.000	0.000	0.000
309	A	313	TRP	0	0.035	0.007	23.930	0.003	0.003	0.000	0.000	0.000	0.000
310	A	314	TYR	0	-0.007	-0.003	26.682	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	GLY	0	0.002	0.000	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	316	HIS	1	0.732	0.844	27.810	0.086	0.086	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.961	0.991	29.416	0.078	0.078	0.000	0.000	0.000	0.000
314	A	318	LEU	0	0.000	0.004	23.885	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.786	-0.884	25.603	-0.135	-0.135	0.000	0.000	0.000	0.000
316	A	320	ARG	1	0.813	0.883	24.240	0.074	0.074	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.983	0.986	25.170	0.091	0.091	0.000	0.000	0.000	0.000
318	A	322	MET	0	-0.010	0.008	22.046	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	323	LEU	0	-0.007	0.007	19.579	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.832	-0.933	20.337	-0.135	-0.135	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.033	0.000	21.232	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.017	-0.002	16.653	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.825	0.913	16.493	0.069	0.069	0.000	0.000	0.000	0.000
324	A	328	LYS	1	0.916	0.986	17.294	0.162	0.162	0.000	0.000	0.000	0.000
325	A	329	TYR	0	-0.098	-0.074	13.744	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)