FMO DATABASE

FMODB ID: VK6V1

Calculation Name: 2EUC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EUC

Chain ID: A

ChEMBL ID:

UniProt ID: O34626

Base Structure: X-ray

Registration Date: 2025-07-08

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-935243.152088
FMO2-HF: Nuclear repulsion	889924.981742
FMO2-HF: Total energy	-45318.170346
FMO2-MP2: Total energy	-45450.367715

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.
-8.369	-3.235	4.663	-4.738	-5.057	-0.043

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 : 0.205 / q_NPA : 0.063

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].
4	A	2	GLN	0	-0.017	0.141	2.686	-0.126	0.529	0.380	-0.178	-0.856	0.001
5	A	3	TYR	0	0.138	-0.049	3.788	-0.784	0.204	-0.009	-0.450	-0.528	0.001
6	A	3	TYR	0	-0.076	0.071	7.926	0.115	0.115	0.000	0.000	0.000	0.000
7	A	4	PHE	0	0.042	-0.118	7.268	0.177	0.177	0.000	0.000	0.000	0.000
8	A	4	PHE	0	-0.043	0.149	5.677	0.024	0.024	0.000	0.000	0.000	0.000
9	A	5	SER	0	0.052	-0.070	9.614	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	5	SER	0	-0.034	0.071	13.721	0.032	0.032	0.000	0.000	0.000	0.000
11	A	6	PRO	0	0.019	-0.095	13.280	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	7	GLU	0	0.166	-0.009	15.645	0.000	0.000	0.000	0.000	0.000	0.000
13	A	7	GLU	-1	-0.899	-0.776	17.544	-0.182	-0.182	0.000	0.000	0.000	0.000
14	A	8	GLN	0	0.000	-0.127	13.411	0.047	0.047	0.000	0.000	0.000	0.000
15	A	8	GLN	0	0.031	0.138	11.663	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	9	GLN	0	0.129	-0.085	13.612	0.009	0.009	0.000	0.000	0.000	0.000
17	A	9	GLN	0	-0.143	0.090	11.926	0.026	0.026	0.000	0.000	0.000	0.000
18	A	10	TYR	0	0.102	-0.104	14.295	0.009	0.009	0.000	0.000	0.000	0.000
19	A	10	TYR	0	-0.139	0.068	18.728	0.005	0.005	0.000	0.000	0.000	0.000
20	A	11	ASN	0	0.121	-0.064	18.076	0.010	0.010	0.000	0.000	0.000	0.000
21	A	11	ASN	0	-0.100	0.084	17.614	0.021	0.021	0.000	0.000	0.000	0.000
22	A	12	ALA	0	0.078	-0.110	14.736	0.040	0.040	0.000	0.000	0.000	0.000
23	A	12	ALA	0	-0.036	0.125	14.265	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	13	TRP	0	0.093	-0.103	16.242	0.010	0.010	0.000	0.000	0.000	0.000
25	A	13	TRP	0	-0.097	0.092	17.403	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	14	ILE	0	0.054	-0.141	18.125	0.012	0.012	0.000	0.000	0.000	0.000
27	A	14	ILE	0	-0.091	0.130	20.932	0.001	0.001	0.000	0.000	0.000	0.000
28	A	15	VAL	0	0.081	-0.094	19.700	0.020	0.020	0.000	0.000	0.000	0.000
29	A	15	VAL	0	-0.075	0.123	18.768	0.001	0.001	0.000	0.000	0.000	0.000
30	A	16	SER	0	0.050	-0.120	19.308	0.022	0.022	0.000	0.000	0.000	0.000
31	A	16	SER	0	-0.013	0.110	17.816	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	17	ASP	0	0.103	-0.098	20.440	0.011	0.011	0.000	0.000	0.000	0.000
33	A	17	ASP	-1	-0.944	-0.823	22.716	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	18	LEU	0	0.036	-0.139	23.502	0.013	0.013	0.000	0.000	0.000	0.000
35	A	18	LEU	0	-0.069	0.111	24.514	0.002	0.002	0.000	0.000	0.000	0.000
36	A	19	VAL	0	0.079	-0.120	24.017	0.014	0.014	0.000	0.000	0.000	0.000
37	A	19	VAL	0	-0.045	0.149	21.956	0.000	0.000	0.000	0.000	0.000	0.000
38	A	20	LYS	0	0.122	-0.091	24.508	0.011	0.011	0.000	0.000	0.000	0.000
39	A	20	LYS	1	0.831	1.060	24.021	0.151	0.151	0.000	0.000	0.000	0.000
40	A	21	GLN	0	0.037	-0.114	25.766	0.008	0.008	0.000	0.000	0.000	0.000
41	A	21	GLN	0	-0.101	0.100	26.840	0.009	0.009	0.000	0.000	0.000	0.000
42	A	22	ILE	0	0.050	-0.121	28.351	0.008	0.008	0.000	0.000	0.000	0.000
43	A	22	ILE	0	-0.048	0.114	27.465	0.001	0.001	0.000	0.000	0.000	0.000
44	A	23	PHE	0	0.080	-0.088	28.589	0.010	0.010	0.000	0.000	0.000	0.000
45	A	23	PHE	0	-0.099	0.088	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	24	HIS	0	0.003	-0.115	29.813	0.007	0.007	0.000	0.000	0.000	0.000
47	A	24	HIS	0	-0.111	0.063	30.585	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	25	LYS	0	0.101	-0.122	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	25	LYS	1	0.852	1.081	33.363	0.079	0.079	0.000	0.000	0.000	0.000
50	A	26	ARG	0	0.063	-0.037	33.460	0.006	0.006	0.000	0.000	0.000	0.000
51	A	26	ARG	1	0.867	1.045	32.633	0.075	0.075	0.000	0.000	0.000	0.000
52	A	27	ALA	0	0.015	-0.114	33.423	0.006	0.006	0.000	0.000	0.000	0.000
53	A	27	ALA	0	-0.033	0.108	32.830	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	28	GLY	0	-0.021	-0.122	34.807	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	29	CYS	0	0.055	0.042	33.818	0.000	0.000	0.000	0.000	0.000	0.000
56	A	29	CYS	0	-0.146	0.033	32.900	0.000	0.000	0.000	0.000	0.000	0.000
57	A	30	SER	0	0.069	-0.069	29.834	0.001	0.001	0.000	0.000	0.000	0.000
58	A	30	SER	0	-0.006	0.069	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	31	PRO	0	-0.060	-0.096	25.375	0.002	0.002	0.000	0.000	0.000	0.000
60	A	32	GLY	0	0.101	0.056	25.206	0.001	0.001	0.000	0.000	0.000	0.000
61	A	33	ILE	0	0.093	-0.003	20.536	0.005	0.005	0.000	0.000	0.000	0.000
62	A	33	ILE	0	-0.040	0.104	18.451	0.001	0.001	0.000	0.000	0.000	0.000
63	A	34	HIS	0	0.120	-0.059	20.705	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	34	HIS	0	-0.074	0.085	21.302	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	35	GLU	0	0.135	-0.090	21.860	0.003	0.003	0.000	0.000	0.000	0.000
66	A	35	GLU	-1	-1.038	-0.879	26.037	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	36	LEU	0	0.088	-0.135	23.323	0.009	0.009	0.000	0.000	0.000	0.000
68	A	36	LEU	0	-0.113	0.102	21.836	0.001	0.001	0.000	0.000	0.000	0.000
69	A	37	ALA	0	0.077	-0.066	20.163	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	37	ALA	0	-0.030	0.110	19.197	0.000	0.000	0.000	0.000	0.000	0.000
71	A	38	VAL	0	0.062	-0.155	21.047	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	38	VAL	0	-0.077	0.106	23.101	0.001	0.001	0.000	0.000	0.000	0.000
73	A	39	PHE	0	0.120	-0.064	23.670	0.008	0.008	0.000	0.000	0.000	0.000
74	A	39	PHE	0	-0.137	0.058	25.401	0.003	0.003	0.000	0.000	0.000	0.000
75	A	40	ALA	0	0.093	-0.128	22.115	0.013	0.013	0.000	0.000	0.000	0.000
76	A	40	ALA	0	-0.085	0.120	21.301	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	41	GLU	0	0.060	-0.103	22.314	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	41	GLU	-1	-1.026	-0.848	20.621	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	42	GLU	0	0.102	-0.109	22.938	0.006	0.006	0.000	0.000	0.000	0.000
80	A	42	GLU	-1	-1.031	-0.867	26.853	-0.079	-0.079	0.000	0.000	0.000	0.000
81	A	43	HIS	0	0.056	-0.100	26.611	0.008	0.008	0.000	0.000	0.000	0.000
82	A	43	HIS	0	-0.152	0.043	27.638	0.006	0.006	0.000	0.000	0.000	0.000
83	A	44	PHE	0	-0.032	-0.093	25.564	0.007	0.007	0.000	0.000	0.000	0.000
84	A	44	PHE	0	-0.128	0.044	24.717	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	45	HIS	0	0.165	-0.058	23.693	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	45	HIS	0	-0.149	0.060	23.914	0.008	0.008	0.000	0.000	0.000	0.000
87	A	46	ILE	0	0.094	-0.106	20.622	0.001	0.001	0.000	0.000	0.000	0.000
88	A	46	ILE	0	-0.140	0.069	19.026	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	47	ASP	0	0.167	-0.114	16.702	0.006	0.006	0.000	0.000	0.000	0.000
90	A	47	ASP	-1	-1.003	-0.826	15.145	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	48	ILE	0	0.125	-0.113	15.667	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	48	ILE	0	-0.062	0.156	15.901	0.002	0.002	0.000	0.000	0.000	0.000
93	A	49	ASP	0	0.071	-0.087	13.255	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	49	ASP	-1	-1.008	-0.849	12.432	-0.213	-0.213	0.000	0.000	0.000	0.000
95	A	50	PHE	0	0.159	-0.058	11.015	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	50	PHE	0	-0.154	0.044	11.096	0.006	0.006	0.000	0.000	0.000	0.000
97	A	51	VAL	0	0.067	-0.093	11.045	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	51	VAL	0	-0.119	0.066	15.126	0.006	0.006	0.000	0.000	0.000	0.000
99	A	52	PHE	0	0.077	-0.128	12.482	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	52	PHE	0	-0.058	0.098	12.460	0.008	0.008	0.000	0.000	0.000	0.000
101	A	53	SER	0	0.004	-0.110	8.156	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	53	SER	0	-0.019	0.103	7.115	0.054	0.054	0.000	0.000	0.000	0.000
103	A	54	ILE	0	0.040	-0.076	7.890	-0.212	-0.212	0.000	0.000	0.000	0.000
104	A	54	ILE	0	-0.108	0.101	8.995	0.010	0.010	0.000	0.000	0.000	0.000
105	A	55	ILE	0	0.121	-0.091	9.591	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	55	ILE	0	-0.164	0.058	12.751	0.013	0.013	0.000	0.000	0.000	0.000
107	A	56	MET	0	0.024	-0.091	10.372	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	56	MET	0	-0.105	0.078	10.302	0.026	0.026	0.000	0.000	0.000	0.000
109	A	57	ASN	0	0.128	-0.086	6.546	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	57	ASN	0	-0.184	0.016	4.447	0.358	0.386	-0.001	-0.007	-0.019	0.000
111	A	58	ILE	0	0.078	-0.115	4.661	-0.818	-0.715	-0.002	-0.005	-0.096	0.000
112	A	58	ILE	0	-0.108	0.098	7.619	0.038	0.038	0.000	0.000	0.000	0.000
113	A	59	GLY	0	-0.041	-0.098	5.270	0.211	0.211	0.000	0.000	0.000	0.000
114	A	60	ASP	0	0.150	0.020	4.206	-0.223	-0.035	-0.001	-0.064	-0.125	0.000
115	A	60	ASP	-1	-0.976	-0.842	2.361	-6.797	-3.630	4.298	-4.025	-3.439	-0.045
116	A	61	ILE	0	0.057	-0.148	4.742	0.089	0.094	-0.002	-0.009	0.006	0.000
117	A	61	ILE	0	-0.097	0.126	6.881	0.009	0.009	0.000	0.000	0.000	0.000
118	A	62	GLU	0	0.104	-0.082	7.325	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	62	GLU	-1	-1.041	-0.870	10.300	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	63	PHE	0	0.042	-0.059	9.876	0.017	0.017	0.000	0.000	0.000	0.000
121	A	63	PHE	0	-0.166	0.038	13.405	0.002	0.002	0.000	0.000	0.000	0.000
122	A	64	ALA	0	0.144	-0.124	8.051	0.004	0.004	0.000	0.000	0.000	0.000
123	A	64	ALA	0	-0.079	0.111	7.675	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	65	LEU	0	0.126	-0.067	9.570	0.030	0.030	0.000	0.000	0.000	0.000
125	A	65	LEU	0	-0.123	0.052	13.264	0.002	0.002	0.000	0.000	0.000	0.000
126	A	66	THR	0	-0.052	-0.110	12.133	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	66	THR	0	0.004	0.030	13.273	0.006	0.006	0.000	0.000	0.000	0.000
128	A	67	ASP	0	0.221	-0.065	14.668	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	67	ASP	-1	-1.010	-0.830	18.327	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	68	GLU	0	-0.009	-0.167	15.741	0.005	0.005	0.000	0.000	0.000	0.000
131	A	68	GLU	-1	-0.956	-0.802	14.051	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	69	ILE	0	0.033	-0.118	12.930	0.019	0.019	0.000	0.000	0.000	0.000
133	A	69	ILE	0	-0.083	0.130	10.143	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	70	GLU	0	0.140	-0.135	14.177	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	70	GLU	-1	-0.982	-0.815	17.558	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	71	LYS	0	0.073	-0.089	17.575	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	71	LYS	1	0.847	1.062	18.747	0.086	0.086	0.000	0.000	0.000	0.000
138	A	72	LYS	0	0.031	-0.107	16.884	0.019	0.019	0.000	0.000	0.000	0.000
139	A	72	LYS	1	0.882	1.075	14.768	0.171	0.171	0.000	0.000	0.000	0.000
140	A	73	LEU	0	0.099	-0.119	17.381	0.010	0.010	0.000	0.000	0.000	0.000
141	A	73	LEU	0	-0.076	0.142	14.717	0.001	0.001	0.000	0.000	0.000	0.000
142	A	74	SER	0	0.031	-0.100	18.148	0.003	0.003	0.000	0.000	0.000	0.000
143	A	74	SER	0	-0.002	0.080	21.381	0.003	0.003	0.000	0.000	0.000	0.000
144	A	75	GLY	0	-0.016	-0.084	21.162	0.011	0.011	0.000	0.000	0.000	0.000
145	A	76	TYR	0	0.079	-0.032	20.950	0.016	0.016	0.000	0.000	0.000	0.000
146	A	76	TYR	0	-0.005	0.149	16.891	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	77	LEU	0	0.044	-0.104	22.218	0.006	0.006	0.000	0.000	0.000	0.000
148	A	77	LEU	0	-0.083	0.112	21.753	0.001	0.001	0.000	0.000	0.000	0.000
149	A	78	SER	0	0.024	-0.091	24.058	0.004	0.004	0.000	0.000	0.000	0.000
150	A	78	SER	0	-0.047	0.074	25.713	0.003	0.003	0.000	0.000	0.000	0.000
151	A	79	THR	0	-0.009	-0.091	25.713	0.009	0.009	0.000	0.000	0.000	0.000
152	A	79	THR	0	-0.062	0.073	25.092	0.003	0.003	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.079	-0.113	26.293	0.008	0.008	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.080	0.117	23.658	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	81	LEU	0	0.066	-0.124	27.503	0.003	0.003	0.000	0.000	0.000	0.000
156	A	81	LEU	0	-0.109	0.088	27.427	0.000	0.000	0.000	0.000	0.000	0.000
157	A	82	PRO	0	-0.012	-0.105	29.499	0.003	0.003	0.000	0.000	0.000	0.000
158	A	83	TYR	0	0.053	-0.006	31.329	0.006	0.006	0.000	0.000	0.000	0.000
159	A	83	TYR	0	-0.105	0.098	30.264	0.002	0.002	0.000	0.000	0.000	0.000
160	A	84	VAL	0	0.069	-0.123	30.697	0.002	0.002	0.000	0.000	0.000	0.000
161	A	84	VAL	0	-0.108	0.123	28.814	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	85	THR	0	0.049	-0.066	32.106	0.003	0.003	0.000	0.000	0.000	0.000
163	A	85	THR	0	-0.047	0.036	34.920	0.000	0.000	0.000	0.000	0.000	0.000
164	A	86	ALA	0	0.164	-0.087	32.902	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	86	ALA	0	-0.074	0.120	35.817	0.001	0.001	0.000	0.000	0.000	0.000
166	A	87	ASP	0	0.071	-0.122	33.185	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	87	ASP	-1	-0.988	-0.836	35.273	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	88	MET	0	0.132	-0.048	31.405	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	88	MET	0	-0.096	0.099	30.644	0.003	0.003	0.000	0.000	0.000	0.000
170	A	89	PHE	0	0.156	-0.082	28.733	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	89	PHE	0	-0.097	0.098	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	90	GLU	0	0.064	-0.119	28.380	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	90	GLU	-1	-0.954	-0.828	31.880	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	91	THR	0	0.043	-0.100	29.570	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	91	THR	0	-0.084	0.047	29.001	0.002	0.002	0.000	0.000	0.000	0.000
176	A	92	SER	0	0.017	-0.078	25.838	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	92	SER	0	-0.058	0.060	24.763	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	93	LYS	0	0.039	-0.103	24.726	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	93	LYS	1	0.836	1.058	25.826	0.121	0.121	0.000	0.000	0.000	0.000
180	A	94	ALA	0	0.074	-0.096	25.398	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	94	ALA	0	-0.060	0.110	28.957	0.002	0.002	0.000	0.000	0.000	0.000
182	A	95	ASN	0	0.070	-0.091	25.358	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	95	ASN	0	-0.118	0.066	24.653	0.003	0.003	0.000	0.000	0.000	0.000
184	A	96	ALA	0	0.136	-0.103	21.478	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	96	ALA	0	-0.083	0.114	21.111	0.000	0.000	0.000	0.000	0.000	0.000
186	A	97	HIS	0	0.062	-0.110	21.454	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	97	HIS	0	-0.089	0.118	23.928	0.008	0.008	0.000	0.000	0.000	0.000
188	A	98	ALA	0	0.089	-0.124	23.266	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	98	ALA	0	-0.094	0.124	24.998	0.003	0.003	0.000	0.000	0.000	0.000
190	A	99	PHE	0	0.037	-0.105	20.386	0.004	0.004	0.000	0.000	0.000	0.000
191	A	99	PHE	0	-0.060	0.106	15.344	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	100	LEU	0	-0.044	-0.149	19.041	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	100	LEU	0	-0.090	0.120	16.329	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	101	SER	0	0.086	-0.096	19.917	0.002	0.002	0.000	0.000	0.000	0.000
195	A	101	SER	0	-0.028	0.098	23.522	0.010	0.010	0.000	0.000	0.000	0.000
196	A	102	ARG	0	0.126	-0.038	20.226	0.011	0.011	0.000	0.000	0.000	0.000
197	A	102	ARG	1	0.818	1.058	14.552	0.402	0.402	0.000	0.000	0.000	0.000
198	A	103	ARG	0	-0.032	-0.138	21.767	0.002	0.002	0.000	0.000	0.000	0.000
199	A	103	ARG	1	0.817	1.002	21.416	0.193	0.193	0.000	0.000	0.000	0.000
200	A	104	HIS	0	0.133	-0.074	23.825	0.012	0.012	0.000	0.000	0.000	0.000
201	A	104	HIS	0	-0.047	0.088	26.586	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	105	GLY	0	-0.007	-0.086	24.358	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	106	ASN	0	0.106	0.029	25.882	0.001	0.001	0.000	0.000	0.000	0.000
204	A	106	ASN	0	-0.144	0.048	28.421	0.006	0.006	0.000	0.000	0.000	0.000
205	A	107	ALA	0	0.124	-0.120	24.065	0.011	0.011	0.000	0.000	0.000	0.000
206	A	107	ALA	0	-0.056	0.135	23.406	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	108	ALA	0	0.038	-0.100	24.794	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	108	ALA	0	-0.056	0.114	27.110	0.003	0.003	0.000	0.000	0.000	0.000
209	A	109	TYR	0	-0.002	-0.125	21.784	0.005	0.005	0.000	0.000	0.000	0.000
210	A	109	TYR	0	-0.063	0.084	19.390	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	110	HIS	0	0.130	-0.086	22.476	0.009	0.009	0.000	0.000	0.000	0.000
212	A	110	HIS	0	-0.085	0.111	22.408	0.006	0.006	0.000	0.000	0.000	0.000
213	A	111	LEU	0	0.065	-0.149	21.839	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	111	LEU	0	-0.114	0.102	24.110	0.002	0.002	0.000	0.000	0.000	0.000
215	A	112	PHE	0	0.062	-0.119	21.173	0.014	0.014	0.000	0.000	0.000	0.000
216	A	112	PHE	0	-0.054	0.121	16.527	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	113	VAL	0	-0.048	-0.109	22.397	0.005	0.005	0.000	0.000	0.000	0.000
218	A	113	VAL	0	0.034	0.018	23.621	0.001	0.001	0.000	0.000	0.000	0.000

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