FMO DATABASE

FMODB ID: GY9Q1

Calculation Name: 2A7W-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7P0E6

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptAll
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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-614596.800872
FMO2-HF: Nuclear repulsion	578296.07232
FMO2-HF: Total energy	-36300.728552
FMO2-MP2: Total energy	-36406.213193

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:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-0.746	1.83	5.093	-3.391	-4.277	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.124 / q_NPA : 0.073

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	5	VAL	0	-0.077	0.088	4.072	0.046	0.435	0.001	-0.169	-0.220	0.000
5	A	6	LEU	0	0.091	-0.105	3.784	0.358	2.260	-0.013	-1.099	-0.791	0.004
6	A	6	LEU	0	-0.037	0.105	4.807	0.141	0.214	-0.001	-0.014	-0.059	0.000
7	A	7	LYS	0	0.110	-0.080	2.931	2.247	1.197	0.080	1.247	-0.276	0.000
8	A	7	LYS	1	0.752	0.996	1.956	-2.887	-2.698	4.411	-2.574	-2.026	0.016
9	A	8	ASN	0	0.139	-0.014	3.677	0.718	1.027	0.002	-0.114	-0.196	0.000
10	A	8	ASN	0	-0.081	0.055	2.602	-2.851	-2.087	0.613	-0.668	-0.709	-0.008
11	A	9	ILE	0	0.104	-0.063	5.408	0.645	0.645	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.084	0.091	7.835	0.041	0.041	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.134	-0.094	7.320	0.320	0.320	0.000	0.000	0.000	0.000
14	A	10	ALA	0	-0.070	0.108	7.590	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	11	ASP	0	0.106	-0.102	7.738	0.133	0.133	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.939	-0.812	6.441	0.320	0.320	0.000	0.000	0.000	0.000
17	A	12	THR	0	0.019	-0.083	9.448	0.168	0.168	0.000	0.000	0.000	0.000
18	A	12	THR	0	-0.119	0.021	9.233	0.057	0.057	0.000	0.000	0.000	0.000
19	A	13	LEU	0	0.005	-0.110	11.400	0.106	0.106	0.000	0.000	0.000	0.000
20	A	13	LEU	0	-0.055	0.097	11.809	0.004	0.004	0.000	0.000	0.000	0.000
21	A	14	GLU	0	0.128	-0.111	12.474	0.036	0.036	0.000	0.000	0.000	0.000
22	A	14	GLU	-1	-0.922	-0.787	11.395	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	15	ALA	0	0.092	-0.095	13.470	0.050	0.050	0.000	0.000	0.000	0.000
24	A	15	ALA	0	-0.096	0.096	13.593	0.002	0.002	0.000	0.000	0.000	0.000
25	A	16	ARG	0	-0.030	-0.085	15.234	0.041	0.041	0.000	0.000	0.000	0.000
26	A	16	ARG	1	0.742	0.969	14.724	0.337	0.337	0.000	0.000	0.000	0.000
27	A	17	ARG	0	0.157	-0.104	17.328	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	17	ARG	1	0.657	0.993	17.107	0.173	0.173	0.000	0.000	0.000	0.000
29	A	18	GLU	0	0.102	-0.116	18.682	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	18	GLU	-1	-0.940	-0.806	22.168	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	19	ALA	0	0.055	-0.099	21.330	0.031	0.031	0.000	0.000	0.000	0.000
32	A	19	ALA	0	-0.083	0.085	20.652	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	20	ALA	0	0.130	-0.101	22.582	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	20	ALA	0	-0.104	0.100	25.775	0.002	0.002	0.000	0.000	0.000	0.000
35	A	21	PRO	0	0.016	-0.090	24.711	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	22	GLN	0	0.063	-0.001	25.606	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	22	GLN	0	-0.072	0.090	28.380	0.000	0.000	0.000	0.000	0.000	0.000
38	A	23	SER	0	-0.020	-0.089	23.283	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	23	SER	0	0.017	0.070	22.142	0.008	0.008	0.000	0.000	0.000	0.000
40	A	24	SER	0	-0.004	-0.090	20.378	0.000	0.000	0.000	0.000	0.000	0.000
41	A	24	SER	0	-0.004	0.075	19.419	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	25	TYR	0	0.079	-0.056	21.807	0.022	0.022	0.000	0.000	0.000	0.000
43	A	25	TYR	0	-0.105	0.070	19.943	0.023	0.023	0.000	0.000	0.000	0.000
44	A	26	VAL	0	0.085	-0.081	18.237	0.022	0.022	0.000	0.000	0.000	0.000
45	A	26	VAL	0	-0.038	0.117	16.450	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	27	ALA	0	0.151	-0.057	19.700	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	27	ALA	0	-0.062	0.107	21.222	0.004	0.004	0.000	0.000	0.000	0.000
48	A	28	SER	0	0.016	-0.078	21.777	0.019	0.019	0.000	0.000	0.000	0.000
49	A	28	SER	0	-0.112	0.019	24.074	0.004	0.004	0.000	0.000	0.000	0.000
50	A	29	LEU	0	0.001	-0.135	22.143	0.030	0.030	0.000	0.000	0.000	0.000
51	A	29	LEU	0	-0.052	0.102	20.126	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	30	PHE	0	0.107	-0.076	21.819	0.007	0.007	0.000	0.000	0.000	0.000
53	A	30	PHE	0	-0.089	0.102	16.482	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	31	HIS	0	0.143	-0.054	22.757	0.015	0.015	0.000	0.000	0.000	0.000
55	A	31	HIS	0	-0.129	0.058	26.169	0.003	0.003	0.000	0.000	0.000	0.000
56	A	32	LYS	0	-0.017	-0.110	26.037	0.018	0.018	0.000	0.000	0.000	0.000
57	A	32	LYS	1	0.811	1.015	26.361	0.215	0.215	0.000	0.000	0.000	0.000
58	A	33	GLY	0	0.028	-0.068	25.907	0.010	0.010	0.000	0.000	0.000	0.000
59	A	34	GLU	0	0.123	-0.027	24.442	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	34	GLU	-1	-0.911	-0.793	23.888	-0.212	-0.212	0.000	0.000	0.000	0.000
61	A	35	ASP	0	0.056	-0.128	25.336	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	35	ASP	-1	-0.942	-0.827	29.616	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	36	ALA	0	0.043	-0.101	26.848	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	36	ALA	0	-0.053	0.101	26.194	0.002	0.002	0.000	0.000	0.000	0.000
65	A	37	ILE	0	0.044	-0.107	22.302	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	37	ILE	0	-0.065	0.110	20.272	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	38	LEU	0	0.068	-0.114	23.029	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	38	LEU	0	-0.077	0.110	23.686	0.001	0.001	0.000	0.000	0.000	0.000
69	A	39	LYS	0	0.080	-0.095	24.905	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	39	LYS	1	0.775	1.015	27.623	0.235	0.235	0.000	0.000	0.000	0.000
71	A	40	LYS	0	0.142	-0.077	23.565	0.008	0.008	0.000	0.000	0.000	0.000
72	A	40	LYS	1	0.687	0.997	21.719	0.351	0.351	0.000	0.000	0.000	0.000
73	A	41	VAL	0	0.091	-0.115	21.525	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	41	VAL	0	-0.084	0.107	19.870	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	42	ALA	0	0.124	-0.098	22.391	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	42	ALA	0	-0.100	0.093	26.816	0.007	0.007	0.000	0.000	0.000	0.000
77	A	43	GLU	0	0.026	-0.100	25.686	0.009	0.009	0.000	0.000	0.000	0.000
78	A	43	GLU	-1	-0.954	-0.824	25.335	-0.271	-0.271	0.000	0.000	0.000	0.000
79	A	44	GLU	0	0.109	-0.101	21.647	0.028	0.028	0.000	0.000	0.000	0.000
80	A	44	GLU	-1	-0.902	-0.801	20.678	-0.412	-0.412	0.000	0.000	0.000	0.000
81	A	45	ALA	0	0.130	-0.076	22.887	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	45	ALA	0	-0.095	0.104	22.980	0.003	0.003	0.000	0.000	0.000	0.000
83	A	46	ALA	0	0.069	-0.115	23.708	0.001	0.001	0.000	0.000	0.000	0.000
84	A	46	ALA	0	-0.084	0.106	28.023	0.005	0.005	0.000	0.000	0.000	0.000
85	A	47	GLU	0	0.077	-0.125	25.713	0.020	0.020	0.000	0.000	0.000	0.000
86	A	47	GLU	-1	-0.945	-0.814	24.622	-0.288	-0.288	0.000	0.000	0.000	0.000
87	A	48	THR	0	0.029	-0.110	22.736	0.014	0.014	0.000	0.000	0.000	0.000
88	A	48	THR	0	-0.073	0.057	21.442	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	49	LEU	0	0.063	-0.102	23.843	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	49	LEU	0	-0.126	0.088	25.326	0.005	0.005	0.000	0.000	0.000	0.000
91	A	50	MET	0	0.059	-0.119	26.954	0.014	0.014	0.000	0.000	0.000	0.000
92	A	50	MET	0	-0.091	0.110	28.906	0.011	0.011	0.000	0.000	0.000	0.000
93	A	51	ALA	0	0.181	-0.089	25.524	0.027	0.027	0.000	0.000	0.000	0.000
94	A	51	ALA	0	-0.066	0.133	24.819	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	52	SER	0	0.007	-0.096	26.271	0.005	0.005	0.000	0.000	0.000	0.000
96	A	52	SER	0	-0.095	0.053	25.232	0.006	0.006	0.000	0.000	0.000	0.000
97	A	53	LYS	0	-0.027	-0.138	26.799	0.010	0.010	0.000	0.000	0.000	0.000
98	A	53	LYS	1	0.862	1.090	30.464	0.220	0.220	0.000	0.000	0.000	0.000
99	A	54	ASP	0	0.099	-0.113	29.923	0.019	0.019	0.000	0.000	0.000	0.000
100	A	54	ASP	-1	-0.974	-0.815	30.229	-0.218	-0.218	0.000	0.000	0.000	0.000
101	A	55	LYS	0	-0.027	-0.121	27.897	0.007	0.007	0.000	0.000	0.000	0.000
102	A	55	LYS	1	0.747	0.981	29.168	0.211	0.211	0.000	0.000	0.000	0.000
103	A	56	ASP	0	0.168	-0.103	27.180	0.000	0.000	0.000	0.000	0.000	0.000
104	A	56	ASP	-1	-0.873	-0.774	26.031	-0.312	-0.312	0.000	0.000	0.000	0.000
105	A	57	LYS	0	0.118	-0.068	23.532	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	57	LYS	1	0.850	1.030	22.845	0.296	0.296	0.000	0.000	0.000	0.000
107	A	58	LEU	0	0.031	-0.106	21.711	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	58	LEU	0	-0.090	0.089	22.604	0.003	0.003	0.000	0.000	0.000	0.000
109	A	59	HIS	0	0.084	-0.087	21.433	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	59	HIS	0	-0.105	0.088	24.125	0.011	0.011	0.000	0.000	0.000	0.000
111	A	60	LEU	0	0.187	-0.069	21.897	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.155	0.083	21.247	0.002	0.002	0.000	0.000	0.000	0.000
113	A	61	VAL	0	0.040	-0.109	18.173	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	61	VAL	0	-0.114	0.077	16.230	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	62	ARG	0	0.041	-0.110	17.114	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	62	ARG	1	0.865	1.067	18.748	0.491	0.491	0.000	0.000	0.000	0.000
117	A	63	GLU	0	0.113	-0.093	18.114	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	63	GLU	-1	-0.904	-0.819	21.777	-0.427	-0.427	0.000	0.000	0.000	0.000
119	A	64	VAL	0	0.133	-0.066	17.790	0.000	0.000	0.000	0.000	0.000	0.000
120	A	64	VAL	0	-0.106	0.088	15.715	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	65	ALA	0	0.111	-0.101	14.123	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	65	ALA	0	-0.091	0.102	13.892	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	66	ASP	0	0.048	-0.111	14.603	-0.135	-0.135	0.000	0.000	0.000	0.000
124	A	66	ASP	-1	-0.942	-0.832	18.673	-0.562	-0.562	0.000	0.000	0.000	0.000
125	A	67	LEU	0	0.171	-0.109	17.309	0.004	0.004	0.000	0.000	0.000	0.000
126	A	67	LEU	0	-0.107	0.120	18.134	0.004	0.004	0.000	0.000	0.000	0.000
127	A	68	TRP	0	0.069	-0.082	13.389	0.081	0.081	0.000	0.000	0.000	0.000
128	A	68	TRP	0	-0.104	0.077	9.807	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	69	PHE	0	0.100	-0.093	13.210	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	69	PHE	0	-0.115	0.087	12.626	0.005	0.005	0.000	0.000	0.000	0.000
131	A	70	HIS	0	0.088	-0.096	14.247	0.006	0.006	0.000	0.000	0.000	0.000
132	A	70	HIS	0	-0.092	0.110	18.774	0.054	0.054	0.000	0.000	0.000	0.000
133	A	71	THR	0	0.077	-0.082	16.144	0.089	0.089	0.000	0.000	0.000	0.000
134	A	71	THR	0	-0.078	0.049	15.173	0.020	0.020	0.000	0.000	0.000	0.000
135	A	72	MET	0	0.074	-0.086	12.078	0.105	0.105	0.000	0.000	0.000	0.000
136	A	72	MET	0	-0.101	0.091	9.768	-0.160	-0.160	0.000	0.000	0.000	0.000
137	A	73	VAL	0	0.068	-0.080	13.358	0.053	0.053	0.000	0.000	0.000	0.000
138	A	73	VAL	0	-0.103	0.076	15.674	0.008	0.008	0.000	0.000	0.000	0.000
139	A	74	LEU	0	0.133	-0.088	16.171	0.064	0.064	0.000	0.000	0.000	0.000
140	A	74	LEU	0	-0.096	0.103	18.285	0.000	0.000	0.000	0.000	0.000	0.000
141	A	75	LEU	0	0.057	-0.102	14.638	0.086	0.086	0.000	0.000	0.000	0.000
142	A	75	LEU	0	-0.101	0.080	12.942	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	76	THR	0	0.057	-0.080	15.103	0.068	0.068	0.000	0.000	0.000	0.000
144	A	76	THR	0	-0.062	0.052	13.877	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	77	TYR	0	0.087	-0.071	15.707	0.064	0.064	0.000	0.000	0.000	0.000
146	A	77	TYR	0	-0.099	0.095	20.057	0.002	0.002	0.000	0.000	0.000	0.000
147	A	78	HIS	0	0.009	-0.105	18.856	0.043	0.043	0.000	0.000	0.000	0.000
148	A	78	HIS	0	-0.167	0.058	19.234	0.011	0.011	0.000	0.000	0.000	0.000
149	A	79	GLY	0	0.014	-0.113	17.400	0.029	0.029	0.000	0.000	0.000	0.000
150	A	80	LEU	0	0.035	0.005	15.042	0.068	0.068	0.000	0.000	0.000	0.000
151	A	80	LEU	0	-0.086	0.083	15.237	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	81	ARG	0	0.075	-0.104	10.776	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	81	ARG	1	0.692	0.937	6.593	0.062	0.062	0.000	0.000	0.000	0.000
154	A	82	PRO	0	-0.003	-0.115	7.408	0.021	0.021	0.000	0.000	0.000	0.000
155	A	83	GLU	0	0.068	-0.013	8.364	-0.218	-0.218	0.000	0.000	0.000	0.000
156	A	83	GLU	-1	-0.798	-0.737	6.393	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	84	ASP	0	0.089	-0.087	8.875	0.067	0.067	0.000	0.000	0.000	0.000
158	A	84	ASP	-1	-0.892	-0.819	13.345	-0.241	-0.241	0.000	0.000	0.000	0.000
159	A	85	VAL	0	0.067	-0.110	12.086	0.106	0.106	0.000	0.000	0.000	0.000
160	A	85	VAL	0	-0.071	0.109	11.921	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	86	VAL	0	0.082	-0.087	8.833	0.105	0.105	0.000	0.000	0.000	0.000
162	A	86	VAL	0	-0.086	0.082	7.080	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	87	MET	0	0.061	-0.117	10.350	0.045	0.045	0.000	0.000	0.000	0.000
164	A	87	MET	0	-0.117	0.093	11.038	0.091	0.091	0.000	0.000	0.000	0.000
165	A	88	GLU	0	0.133	-0.068	12.636	0.074	0.074	0.000	0.000	0.000	0.000
166	A	88	GLU	-1	-0.917	-0.804	15.451	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	89	LEU	0	0.056	-0.118	13.832	0.091	0.091	0.000	0.000	0.000	0.000
168	A	89	LEU	0	-0.105	0.091	12.192	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	90	HIS	0	0.124	-0.065	13.270	0.035	0.035	0.000	0.000	0.000	0.000
170	A	90	HIS	0	-0.144	0.050	11.819	0.060	0.060	0.000	0.000	0.000	0.000
171	A	91	ARG	0	0.035	-0.075	14.346	0.060	0.060	0.000	0.000	0.000	0.000
172	A	91	ARG	1	0.786	1.028	16.894	0.138	0.138	0.000	0.000	0.000	0.000
173	A	92	ARG	0	-0.046	-0.145	17.393	0.051	0.051	0.000	0.000	0.000	0.000
174	A	92	ARG	1	0.786	0.990	18.306	0.322	0.322	0.000	0.000	0.000	0.000
175	A	93	GLU	0	0.091	-0.065	17.694	0.061	0.061	0.000	0.000	0.000	0.000
176	A	93	GLU	-1	-0.997	-0.855	16.764	-0.366	-0.366	0.000	0.000	0.000	0.000
177	A	94	GLY	0	-0.024	-0.128	17.124	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)