FMO DATABASE

FMODB ID: 6YMZZ

Calculation Name: 2EAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EAY

Chain ID: A

ChEMBL ID:

UniProt ID: O66837

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2723251.847789
FMO2-HF: Nuclear repulsion	2637137.266634
FMO2-HF: Total energy	-86114.581155
FMO2-MP2: Total energy	-86371.265713

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-9.252	-4.023	3.64	-3.08	-5.789	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.002

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	3	LYS	1	0.915	0.960	2.238	-5.911	-2.609	2.729	-1.958	-4.073	-0.007
4	A	4	ASN	0	0.011	0.013	3.473	0.570	0.774	0.012	0.122	-0.337	0.000
5	A	5	LEU	0	0.022	0.024	6.940	-0.184	-0.184	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.005	0.014	9.616	0.175	0.175	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.017	-0.031	12.265	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.006	0.000	15.402	0.069	0.069	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.849	0.914	19.043	0.274	0.274	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.842	-0.910	21.872	-0.220	-0.220	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.002	0.010	20.688	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.753	-0.830	23.883	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.002	-0.018	22.500	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.030	-0.005	16.863	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.020	0.008	16.959	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.873	-0.958	19.184	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.809	0.850	19.976	0.271	0.271	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.021	0.023	13.783	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.811	0.916	17.896	0.320	0.320	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.913	-0.920	20.573	-0.209	-0.209	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.044	-0.036	18.581	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.083	-0.045	16.493	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.036	0.029	12.280	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.030	0.015	10.806	0.074	0.074	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.026	-0.002	7.306	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.021	-0.009	5.291	0.242	0.242	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.013	-0.019	6.113	-0.447	-0.447	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.037	-0.007	8.643	0.048	0.048	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.025	-0.007	10.373	0.094	0.094	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.004	-0.013	12.122	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.031	0.012	15.045	0.065	0.065	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.792	-0.868	18.641	-0.413	-0.413	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.759	0.848	20.501	0.262	0.262	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.027	0.025	21.012	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.046	-0.025	24.438	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.997	1.005	27.109	0.208	0.208	0.000	0.000	0.000	0.000
37	A	49	GLU	-1	-0.832	-0.923	24.933	-0.272	-0.272	0.000	0.000	0.000	0.000
38	A	50	GLY	0	0.050	0.024	23.242	0.013	0.013	0.000	0.000	0.000	0.000
39	A	51	GLY	0	0.023	0.028	22.171	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.021	-0.009	14.405	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	53	TYR	0	0.007	0.007	17.473	0.007	0.007	0.000	0.000	0.000	0.000
42	A	54	PHE	0	0.038	0.009	10.212	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	55	SER	0	0.021	0.007	13.705	0.053	0.053	0.000	0.000	0.000	0.000
44	A	56	PHE	0	-0.006	-0.014	9.018	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.009	0.010	10.583	0.124	0.124	0.000	0.000	0.000	0.000
46	A	58	LEU	0	0.007	0.001	8.080	-0.242	-0.242	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.056	0.021	10.306	0.113	0.113	0.000	0.000	0.000	0.000
48	A	60	PRO	0	-0.003	-0.019	12.156	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.914	0.959	15.231	0.200	0.200	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.842	-0.897	9.841	-0.313	-0.313	0.000	0.000	0.000	0.000
51	A	63	PHE	0	-0.018	-0.024	9.193	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.888	-0.937	15.090	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	65	ASN	0	-0.032	-0.001	18.294	0.006	0.006	0.000	0.000	0.000	0.000
54	A	66	LEU	0	0.002	-0.025	17.289	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.003	0.019	19.774	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	68	GLN	0	-0.030	-0.029	18.564	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	69	LEU	0	0.003	0.007	12.467	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.036	0.013	15.298	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.022	0.032	17.094	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.011	0.010	12.471	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.035	-0.006	10.854	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.064	0.026	13.475	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.009	0.001	15.467	0.013	0.013	0.000	0.000	0.000	0.000
64	A	76	SER	0	-0.003	-0.010	10.572	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.019	0.002	12.692	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.038	-0.031	14.259	0.047	0.047	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.816	-0.910	14.048	-0.342	-0.342	0.000	0.000	0.000	0.000
68	A	80	ALA	0	0.006	0.004	11.946	0.029	0.029	0.000	0.000	0.000	0.000
69	A	81	LEU	0	0.012	-0.006	13.974	0.027	0.027	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.832	-0.887	17.247	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.877	-0.919	14.030	-0.286	-0.286	0.000	0.000	0.000	0.000
72	A	84	ILE	0	-0.074	-0.025	13.953	0.015	0.015	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.062	-0.062	17.717	0.032	0.032	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.942	-0.966	20.768	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.046	-0.013	22.468	0.019	0.019	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.004	0.009	22.052	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.018	-0.026	20.552	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.013	-0.020	22.573	0.006	0.006	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.048	-0.025	18.801	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	92	LYS	1	0.864	0.940	22.686	0.218	0.218	0.000	0.000	0.000	0.000
81	A	93	TRP	0	-0.027	0.003	23.951	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.017	-0.018	23.362	0.012	0.012	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.055	-0.070	20.288	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.730	-0.842	20.314	-0.337	-0.337	0.000	0.000	0.000	0.000
85	A	97	VAL	0	-0.028	-0.017	17.769	0.011	0.011	0.000	0.000	0.000	0.000
86	A	98	TYR	0	0.048	0.003	21.184	0.004	0.004	0.000	0.000	0.000	0.000
87	A	99	PHE	0	0.051	0.043	24.156	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	100	GLN	0	-0.009	-0.012	26.250	0.011	0.011	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.789	-0.894	29.004	-0.162	-0.162	0.000	0.000	0.000	0.000
90	A	102	LYS	1	0.786	0.911	28.970	0.162	0.162	0.000	0.000	0.000	0.000
91	A	103	LYS	1	0.805	0.903	23.100	0.288	0.288	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.011	-0.008	20.886	0.002	0.002	0.000	0.000	0.000	0.000
93	A	105	SER	0	-0.049	-0.051	17.882	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	106	GLY	0	-0.006	0.008	19.681	0.032	0.032	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.016	-0.004	15.454	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.026	0.024	17.449	0.053	0.053	0.000	0.000	0.000	0.000
97	A	109	CYS	0	-0.032	-0.005	15.510	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.779	-0.873	18.039	-0.307	-0.307	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.008	0.005	18.501	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	112	SER	0	-0.007	-0.012	19.820	0.030	0.030	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.936	0.955	20.741	0.171	0.171	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.863	-0.923	18.916	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.823	0.909	16.403	0.311	0.311	0.000	0.000	0.000	0.000
104	A	116	LEU	0	0.014	0.026	13.766	0.028	0.028	0.000	0.000	0.000	0.000
105	A	117	ILE	0	-0.024	-0.026	13.872	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	118	VAL	0	0.015	0.009	12.207	0.074	0.074	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.053	0.025	13.951	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	120	ILE	0	-0.042	-0.025	12.083	0.033	0.033	0.000	0.000	0.000	0.000
109	A	121	GLY	0	0.016	0.011	15.932	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.023	0.002	14.575	0.009	0.009	0.000	0.000	0.000	0.000
111	A	123	ASN	0	-0.012	0.003	19.092	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.006	-0.003	18.348	0.008	0.008	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.041	0.002	21.454	0.023	0.023	0.000	0.000	0.000	0.000
114	A	126	GLN	0	-0.014	-0.008	24.113	0.011	0.011	0.000	0.000	0.000	0.000
115	A	127	ARG	1	0.788	0.858	26.755	0.197	0.197	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.912	-0.948	30.515	-0.141	-0.141	0.000	0.000	0.000	0.000
117	A	129	ILE	0	-0.024	-0.003	30.058	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	130	PRO	0	-0.036	-0.027	32.232	0.010	0.010	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.830	-0.933	35.248	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.902	-0.925	35.936	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	133	ILE	0	-0.029	-0.027	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	134	LYN	0	0.056	0.057	32.694	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.872	-0.946	33.686	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	136	ARG	1	0.830	0.910	31.343	0.161	0.161	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.050	-0.025	28.165	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	138	THR	0	0.043	0.022	26.059	0.011	0.011	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.016	-0.024	24.751	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	140	LEU	0	0.055	0.025	19.422	0.010	0.010	0.000	0.000	0.000	0.000
129	A	141	TYR	0	-0.007	0.017	24.139	0.019	0.019	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.926	-0.961	26.554	-0.152	-0.152	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.044	-0.003	24.970	0.009	0.009	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.025	-0.033	24.304	0.009	0.009	0.000	0.000	0.000	0.000
133	A	145	GLY	0	0.006	0.009	27.621	0.012	0.012	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.849	0.935	23.761	0.192	0.192	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.805	-0.860	23.697	-0.228	-0.228	0.000	0.000	0.000	0.000
136	A	148	TRP	0	0.004	-0.027	19.136	0.002	0.002	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.822	-0.907	15.685	-0.453	-0.453	0.000	0.000	0.000	0.000
138	A	150	ARG	1	0.850	0.887	16.130	0.372	0.372	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.891	0.946	10.310	0.594	0.594	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.851	-0.925	11.339	-0.773	-0.773	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.001	0.005	11.906	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	154	LEU	0	-0.006	0.001	9.894	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.026	-0.017	6.010	-0.274	-0.274	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.852	0.927	7.593	0.162	0.162	0.000	0.000	0.000	0.000
145	A	157	VAL	0	0.038	0.002	9.478	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.026	-0.011	5.696	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	159	LYN	0	0.028	0.042	4.802	-0.470	-0.470	0.000	0.000	0.000	0.000
148	A	160	ARG	1	0.832	0.910	5.855	0.555	0.555	0.000	0.000	0.000	0.000
149	A	161	ILE	0	-0.006	0.000	6.730	0.064	0.064	0.000	0.000	0.000	0.000
150	A	162	SER	0	-0.084	-0.065	2.647	-2.713	-1.036	0.900	-1.229	-1.349	-0.011
151	A	163	GLU	-1	-0.904	-0.936	4.465	-0.285	-0.239	-0.001	-0.015	-0.030	0.000
152	A	164	ASN	0	-0.025	-0.042	7.155	0.226	0.226	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.004	-0.003	7.204	0.147	0.147	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.800	0.897	5.503	0.140	0.140	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.927	0.955	7.854	0.345	0.345	0.000	0.000	0.000	0.000
156	A	168	PHE	0	-0.084	-0.034	11.180	0.094	0.094	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.802	0.883	7.516	0.507	0.507	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.847	-0.889	10.540	0.087	0.087	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.827	0.908	13.374	0.098	0.098	0.000	0.000	0.000	0.000
160	A	172	SER	0	0.048	0.020	16.230	0.003	0.003	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.094	0.035	17.439	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.854	0.931	18.917	0.091	0.091	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.838	-0.892	16.436	-0.088	-0.088	0.000	0.000	0.000	0.000
164	A	176	PHE	0	-0.029	-0.032	12.820	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.789	0.909	18.639	0.139	0.139	0.000	0.000	0.000	0.000
166	A	178	GLY	0	0.067	0.033	22.083	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.901	0.938	15.982	0.257	0.257	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.004	0.001	17.985	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.744	-0.876	21.548	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.079	-0.037	23.613	0.007	0.007	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.892	0.939	19.219	0.278	0.278	0.000	0.000	0.000	0.000
172	A	184	MET	0	-0.045	0.002	24.336	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.003	0.013	26.055	0.014	0.014	0.000	0.000	0.000	0.000
174	A	186	TYR	0	-0.075	-0.075	28.521	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	LEU	0	0.008	0.025	28.617	0.009	0.009	0.000	0.000	0.000	0.000
176	A	188	GLY	0	-0.057	-0.039	31.358	0.005	0.005	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.941	-0.976	34.437	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.891	-0.948	36.273	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.026	-0.028	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.876	0.926	36.855	0.123	0.123	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.019	-0.009	32.916	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	194	LEU	0	-0.022	-0.002	33.943	0.008	0.008	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.024	0.015	36.463	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.939	-0.982	36.279	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	197	GLY	0	-0.025	-0.020	40.037	0.001	0.001	0.000	0.000	0.000	0.000
186	A	198	LYS	1	0.910	0.963	42.017	0.087	0.087	0.000	0.000	0.000	0.000
187	A	199	ILE	0	-0.015	-0.012	36.797	0.004	0.004	0.000	0.000	0.000	0.000
188	A	200	THR	0	0.048	0.027	39.215	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.033	0.012	39.263	0.005	0.005	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.955	1.011	36.576	0.079	0.079	0.000	0.000	0.000	0.000
191	A	203	LEU	0	0.005	0.018	29.679	0.001	0.001	0.000	0.000	0.000	0.000
192	A	204	VAL	0	-0.045	-0.034	33.365	0.001	0.001	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.050	0.035	29.219	0.002	0.002	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.058	-0.028	23.777	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.048	-0.056	27.792	0.007	0.007	0.000	0.000	0.000	0.000
196	A	208	GLU	-1	-0.866	-0.940	25.404	-0.112	-0.112	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.843	0.902	24.175	0.113	0.113	0.000	0.000	0.000	0.000
198	A	210	GLY	0	0.043	0.015	23.425	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.034	0.029	24.344	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	212	ALA	0	0.017	0.025	27.658	0.004	0.004	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.044	-0.020	29.408	0.009	0.009	0.000	0.000	0.000	0.000
202	A	214	ILE	0	0.035	0.021	32.522	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.015	-0.012	35.657	0.005	0.005	0.000	0.000	0.000	0.000
204	A	216	THR	0	-0.038	-0.029	38.790	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	GLU	-1	-0.871	-0.947	41.533	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.962	-0.973	44.509	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	219	GLY	0	0.005	0.009	42.291	0.000	0.000	0.000	0.000	0.000	0.000
208	A	220	ILE	0	-0.046	-0.026	35.512	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.854	0.937	37.070	0.082	0.082	0.000	0.000	0.000	0.000
210	A	222	GLU	-1	-0.759	-0.847	29.803	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.024	-0.008	30.978	0.002	0.002	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.002	-0.023	27.934	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	225	SER	0	0.009	0.007	27.909	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.025	0.015	29.084	0.013	0.013	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.857	-0.917	29.228	-0.200	-0.200	0.000	0.000	0.000	0.000
216	A	228	PHE	0	0.015	0.006	29.977	0.012	0.012	0.000	0.000	0.000	0.000
217	A	229	SER	0	0.034	0.011	32.122	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	LEU	0	0.089	0.046	34.612	0.005	0.005	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.866	0.942	36.988	0.089	0.089	0.000	0.000	0.000	0.000

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