FMO DATABASE

FMODB ID: JQVG9

Calculation Name: 3E7D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7D

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YRF5

Base Structure: X-ray

Registration Date: 2023-09-23

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2066833.451091
FMO2-HF: Nuclear repulsion	1992956.860927
FMO2-HF: Total energy	-73876.590164
FMO2-MP2: Total energy	-74092.820156

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:4:TYR)

Summations of interaction energy for fragment #1(A:4: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.
-11.926	-5.023	3.423	-3.331	-6.994	-0.003

Interaction energy analysis for fragmet #1(A:4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	6	ARG	1	0.960	0.972	2.504	-12.072	-5.482	3.423	-3.294	-6.719	-0.003
4	A	7	ASP	-1	-0.827	-0.904	4.285	0.002	0.243	0.001	-0.032	-0.209	0.000
5	A	8	GLY	0	0.033	0.012	7.566	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.039	0.014	9.182	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.033	0.026	8.816	0.045	0.045	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.056	-0.032	4.614	0.047	0.119	-0.001	-0.005	-0.066	0.000
9	A	12	TYR	0	-0.008	0.013	8.740	0.170	0.170	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.833	-0.931	12.200	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.921	0.957	6.869	-0.477	-0.477	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.043	-0.027	11.481	0.076	0.076	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.008	-0.010	12.722	0.054	0.054	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.021	-0.001	14.387	0.024	0.024	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.015	-0.005	10.575	0.035	0.035	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.000	0.010	15.176	0.008	0.008	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.766	0.845	17.832	0.025	0.025	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.051	-0.007	17.679	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.950	-0.974	16.027	0.116	0.116	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.016	-0.022	20.136	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.815	-0.880	22.720	0.037	0.037	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.028	-0.031	23.910	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.855	0.915	27.694	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.028	-0.008	29.744	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.016	-0.002	28.377	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.057	0.039	31.479	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.059	0.017	31.525	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.911	-0.958	31.031	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.022	-0.008	30.549	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.772	-0.833	24.884	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.998	0.975	24.697	0.028	0.028	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.008	-0.004	24.238	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.030	0.018	24.959	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.008	0.000	19.935	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.867	0.926	19.410	0.114	0.114	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.014	0.001	20.581	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.027	0.022	18.402	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.043	-0.022	13.499	0.013	0.013	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.051	-0.015	16.304	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.117	-0.038	18.220	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.019	0.019	16.233	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.022	-0.014	16.861	0.020	0.020	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.107	0.051	18.543	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.850	-0.892	21.051	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.020	-0.014	23.297	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.016	-0.015	24.865	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.035	-0.020	26.604	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.855	-0.912	28.689	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.076	-0.012	26.977	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.005	0.005	30.795	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.013	-0.029	32.826	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.047	0.049	36.223	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.887	-0.957	38.109	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.005	0.003	37.996	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.007	0.000	35.730	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.049	0.019	33.500	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.838	0.905	34.146	0.011	0.011	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.010	0.011	36.657	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.058	0.014	34.712	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.885	0.958	28.949	0.034	0.034	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.007	-0.021	34.237	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.080	0.055	37.388	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.012	-0.010	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.031	-0.022	34.050	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.026	0.000	36.356	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.030	0.019	37.588	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.052	-0.007	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.002	0.008	36.563	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.021	-0.005	31.189	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.027	-0.009	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.005	0.008	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.705	-0.857	33.061	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.031	-0.030	30.987	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.907	0.968	28.192	0.094	0.094	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.016	0.001	25.598	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.045	-0.007	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.042	0.006	27.625	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.903	-0.968	25.254	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.003	0.016	23.286	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.015	-0.012	23.486	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.048	-0.026	21.766	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	85	ARG	1	1.025	0.988	24.345	0.076	0.076	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.008	0.013	23.073	0.005	0.005	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.839	0.921	21.757	0.097	0.097	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.064	-0.024	26.143	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.038	-0.003	29.750	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.019	0.006	32.217	0.003	0.003	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.916	-0.935	33.911	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.053	-0.034	33.235	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.952	0.973	33.773	0.040	0.040	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.009	0.000	30.498	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.026	-0.015	33.848	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	TYR	0	0.013	-0.009	33.991	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.029	0.000	36.119	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.013	0.007	35.386	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.039	-0.029	36.235	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.806	-0.858	38.588	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.008	-0.001	41.968	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.053	-0.052	44.363	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.040	0.012	42.043	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.060	-0.045	43.689	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.773	-0.881	45.936	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.009	0.006	46.429	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.022	-0.015	45.602	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.801	0.884	47.614	0.037	0.037	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.946	0.985	50.658	0.030	0.030	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.058	-0.019	47.072	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.003	0.020	50.655	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.089	0.057	45.047	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.016	-0.004	41.543	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	ARG	1	1.015	0.981	40.819	0.051	0.051	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.001	-0.008	37.039	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.004	0.016	39.691	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.063	0.022	42.585	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.017	-0.002	40.458	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.025	0.011	40.035	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.832	-0.902	43.156	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.066	-0.045	43.140	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	TRP	0	-0.048	-0.033	37.484	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.026	0.023	43.257	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.052	-0.030	45.779	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.021	-0.018	41.779	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.011	0.006	42.312	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.901	-0.939	42.928	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.005	0.009	42.975	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.090	-0.058	39.053	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.012	0.006	33.326	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.023	0.020	36.121	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.011	-0.002	31.353	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.011	-0.013	33.431	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.023	0.004	30.084	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.130	-0.069	30.018	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.039	0.006	32.154	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.044	0.023	35.382	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.012	-0.025	37.852	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.017	-0.001	38.020	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.012	-0.001	37.033	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.044	0.008	40.076	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.833	0.927	43.104	0.032	0.032	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.001	-0.008	40.438	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.006	-0.006	41.360	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.858	-0.921	46.025	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.049	-0.021	45.107	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.031	-0.021	44.075	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.825	-0.878	48.512	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.072	-0.028	51.453	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.041	-0.022	51.936	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.051	-0.017	47.912	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.015	0.008	47.352	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.933	0.962	45.683	0.019	0.019	0.000	0.000	0.000	0.000
151	A	154	PRO	0	-0.023	-0.002	40.441	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.003	0.002	39.339	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.056	-0.034	33.911	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.003	0.009	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.022	-0.012	30.561	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.027	0.004	33.881	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.038	-0.028	28.393	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	PRO	0	0.004	0.020	30.174	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.028	0.016	27.640	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.002	-0.011	30.760	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.030	-0.042	30.496	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.021	0.006	35.203	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.069	0.044	38.185	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.016	-0.002	33.917	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.001	-0.004	35.691	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.845	-0.929	36.536	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.041	-0.021	37.776	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.792	0.897	31.647	0.046	0.046	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.857	-0.928	37.545	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.839	-0.931	39.796	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.042	-0.013	37.488	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.043	-0.031	38.786	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.044	-0.002	40.742	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	ASN	0	0.022	0.000	44.231	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.000	0.000	42.313	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.741	0.842	44.028	0.021	0.021	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.003	-0.005	46.600	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.033	-0.011	41.179	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.016	0.029	39.403	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.041	0.017	37.047	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.001	-0.009	31.177	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.014	0.005	32.865	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.012	0.010	27.563	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.897	0.944	30.783	0.016	0.016	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.055	0.031	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.973	0.968	31.023	0.036	0.036	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.774	0.857	24.596	0.029	0.029	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.068	0.020	26.712	0.005	0.005	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.032	0.019	25.934	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.001	-0.020	25.484	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.036	0.023	20.911	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	MET	0	0.030	0.019	23.012	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.052	0.019	24.357	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.018	0.011	24.090	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.047	-0.010	22.250	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.051	0.013	23.756	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.033	0.017	27.116	0.005	0.005	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.023	0.006	22.675	0.009	0.009	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.036	-0.004	24.974	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.052	-0.026	25.829	0.006	0.006	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.003	0.016	27.577	0.005	0.005	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.037	-0.016	25.655	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:4:TYR)