FMO DATABASE

FMODB ID: N6V5Q

Calculation Name: 4JUL-D-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JUL

Chain ID: D

ChEMBL ID:

UniProt ID: Q00G25

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1511905.376124
FMO2-HF: Nuclear repulsion	1440937.83518
FMO2-HF: Total energy	-70967.540944
FMO2-MP2: Total energy	-71170.935991

3D Structure Molmil

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(D:1:GLY)

Summations of interaction energy for fragment #1(D:1:GLY)

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.
-287.1	-283.975	19.637	-12.568	-10.198	-0.145

Interaction energy analysis for fragmet #1(D:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.877

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	D	3	PHE	0	-0.027	-0.019	3.848	10.104	11.309	-0.011	-0.543	-0.652	-0.001
4	D	4	GLY	0	-0.001	-0.001	3.044	7.863	8.520	0.073	-0.286	-0.444	-0.002
5	D	5	ALA	0	0.001	0.011	2.892	6.610	7.483	0.060	-0.346	-0.588	-0.005
6	D	6	ILE	0	0.005	0.000	2.927	7.359	8.328	0.050	-0.463	-0.556	-0.003
7	D	7	ALA	0	-0.016	-0.005	1.827	-39.456	-40.777	9.074	-4.597	-3.156	-0.057
8	D	8	GLY	0	-0.054	-0.019	3.610	-8.137	-7.849	0.005	-0.119	-0.174	-0.001
9	D	9	PHE	0	-0.039	-0.009	4.218	8.056	8.132	-0.001	-0.018	-0.058	0.000
109	D	109	ASP	-1	-0.854	-0.932	4.435	-51.761	-51.637	-0.001	-0.019	-0.104	0.000
112	D	112	ASP	-1	-0.773	-0.894	1.899	-121.302	-121.040	10.389	-6.173	-4.479	-0.076
113	D	113	SER	0	-0.020	-0.001	5.050	2.914	2.906	-0.001	-0.004	0.013	0.000
10	D	10	ILE	0	-0.010	0.000	6.563	5.666	5.666	0.000	0.000	0.000	0.000
11	D	11	GLU	-1	-0.934	-0.971	6.551	-29.829	-29.829	0.000	0.000	0.000	0.000
12	D	12	GLY	0	0.001	-0.010	7.871	-1.762	-1.762	0.000	0.000	0.000	0.000
13	D	13	GLY	0	-0.011	0.005	9.082	0.441	0.441	0.000	0.000	0.000	0.000
14	D	14	TRP	0	0.010	-0.011	10.731	1.678	1.678	0.000	0.000	0.000	0.000
15	D	15	GLN	0	0.037	0.013	14.472	-0.400	-0.400	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.010	-0.004	17.119	0.762	0.762	0.000	0.000	0.000	0.000
17	D	17	MET	0	-0.071	-0.017	15.160	1.051	1.051	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.010	-0.017	17.355	-0.435	-0.435	0.000	0.000	0.000	0.000
19	D	19	ASP	-1	-0.937	-0.959	20.067	-13.072	-13.072	0.000	0.000	0.000	0.000
20	D	20	GLY	0	-0.013	-0.015	18.323	0.318	0.318	0.000	0.000	0.000	0.000
21	D	21	TRP	0	-0.027	-0.011	12.986	-0.585	-0.585	0.000	0.000	0.000	0.000
22	D	22	TYR	0	0.009	-0.019	10.337	-1.669	-1.669	0.000	0.000	0.000	0.000
23	D	23	GLY	0	0.006	-0.007	13.590	1.816	1.816	0.000	0.000	0.000	0.000
24	D	24	TYR	0	-0.043	-0.037	14.767	-1.158	-1.158	0.000	0.000	0.000	0.000
25	D	25	HIS	0	0.000	-0.001	17.359	0.737	0.737	0.000	0.000	0.000	0.000
26	D	26	HIS	0	0.022	0.012	18.793	-0.217	-0.217	0.000	0.000	0.000	0.000
27	D	27	SER	0	0.018	-0.012	21.876	0.084	0.084	0.000	0.000	0.000	0.000
28	D	28	ASN	0	-0.048	-0.021	24.681	0.152	0.152	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.856	-0.932	28.142	-9.378	-9.378	0.000	0.000	0.000	0.000
30	D	30	GLN	0	-0.060	-0.019	31.102	0.134	0.134	0.000	0.000	0.000	0.000
31	D	31	GLY	0	0.034	0.019	29.281	0.210	0.210	0.000	0.000	0.000	0.000
32	D	32	SER	0	-0.022	-0.014	24.002	-0.310	-0.310	0.000	0.000	0.000	0.000
33	D	33	GLY	0	-0.008	0.005	23.410	0.412	0.412	0.000	0.000	0.000	0.000
34	D	34	TYR	0	-0.013	-0.004	17.186	-0.255	-0.255	0.000	0.000	0.000	0.000
35	D	35	ALA	0	0.016	0.004	20.066	0.762	0.762	0.000	0.000	0.000	0.000
36	D	36	ALA	0	0.067	0.041	18.192	-0.821	-0.821	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.856	-0.889	16.468	-16.369	-16.369	0.000	0.000	0.000	0.000
38	D	38	LYS	1	0.927	0.949	18.381	13.506	13.506	0.000	0.000	0.000	0.000
39	D	39	GLU	-1	-0.877	-0.939	20.306	-14.841	-14.841	0.000	0.000	0.000	0.000
40	D	40	SER	0	-0.034	-0.047	14.768	-0.585	-0.585	0.000	0.000	0.000	0.000
41	D	41	THR	0	0.020	0.003	15.884	-1.277	-1.277	0.000	0.000	0.000	0.000
42	D	42	GLN	0	-0.025	-0.020	16.988	-0.204	-0.204	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.891	0.942	16.727	15.751	15.751	0.000	0.000	0.000	0.000
44	D	44	ALA	0	0.027	0.017	13.717	-0.057	-0.057	0.000	0.000	0.000	0.000
45	D	45	ILE	0	0.016	0.005	15.505	-0.013	-0.013	0.000	0.000	0.000	0.000
46	D	46	ASP	-1	-0.864	-0.909	18.287	-13.178	-13.178	0.000	0.000	0.000	0.000
47	D	47	GLY	0	-0.038	-0.020	16.822	0.339	0.339	0.000	0.000	0.000	0.000
48	D	48	VAL	0	-0.026	-0.021	13.858	-0.168	-0.168	0.000	0.000	0.000	0.000
49	D	49	THR	0	-0.013	-0.013	16.641	0.503	0.503	0.000	0.000	0.000	0.000
50	D	50	ASN	0	-0.003	-0.009	20.323	0.823	0.823	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.834	0.926	12.865	21.630	21.630	0.000	0.000	0.000	0.000
52	D	52	VAL	0	0.012	-0.005	18.064	0.382	0.382	0.000	0.000	0.000	0.000
53	D	53	ASN	0	0.014	0.004	20.294	0.453	0.453	0.000	0.000	0.000	0.000
54	D	54	SER	0	0.006	0.001	21.338	0.527	0.527	0.000	0.000	0.000	0.000
55	D	55	ILE	0	-0.043	-0.021	17.937	0.300	0.300	0.000	0.000	0.000	0.000
56	D	56	ILE	0	-0.017	-0.004	22.595	0.385	0.385	0.000	0.000	0.000	0.000
57	D	57	ASP	-1	-0.912	-0.964	25.995	-10.725	-10.725	0.000	0.000	0.000	0.000
58	D	58	LYS	1	0.813	0.901	24.958	11.539	11.539	0.000	0.000	0.000	0.000
59	D	59	MET	0	0.015	0.015	24.183	0.141	0.141	0.000	0.000	0.000	0.000
60	D	60	ASN	0	-0.044	-0.006	28.258	0.492	0.492	0.000	0.000	0.000	0.000
61	D	61	THR	0	-0.033	-0.007	31.601	0.301	0.301	0.000	0.000	0.000	0.000
62	D	62	GLN	0	0.007	-0.010	29.430	-0.279	-0.279	0.000	0.000	0.000	0.000
63	D	63	PHE	0	-0.017	-0.006	33.717	0.225	0.225	0.000	0.000	0.000	0.000
64	D	64	GLU	-1	-0.906	-0.954	36.529	-8.158	-8.158	0.000	0.000	0.000	0.000
65	D	65	ALA	0	-0.029	0.001	38.753	0.174	0.174	0.000	0.000	0.000	0.000
66	D	66	VAL	0	-0.066	-0.046	40.564	0.103	0.103	0.000	0.000	0.000	0.000
67	D	67	GLY	0	-0.008	0.004	44.336	0.035	0.035	0.000	0.000	0.000	0.000
68	D	68	ARG	1	0.801	0.877	44.113	7.081	7.081	0.000	0.000	0.000	0.000
69	D	69	GLU	-1	-0.938	-0.960	49.522	-6.050	-6.050	0.000	0.000	0.000	0.000
70	D	70	PHE	0	0.012	-0.005	49.050	0.055	0.055	0.000	0.000	0.000	0.000
71	D	71	ASN	0	0.020	0.000	54.307	0.070	0.070	0.000	0.000	0.000	0.000
72	D	72	ASN	0	0.017	-0.006	56.583	-0.150	-0.150	0.000	0.000	0.000	0.000
73	D	73	LEU	0	-0.026	-0.010	58.062	-0.019	-0.019	0.000	0.000	0.000	0.000
74	D	74	GLU	-1	-0.870	-0.927	54.962	-5.616	-5.616	0.000	0.000	0.000	0.000
75	D	75	ARG	1	0.904	0.950	52.708	5.695	5.695	0.000	0.000	0.000	0.000
76	D	76	ARG	1	0.929	0.965	51.205	5.577	5.577	0.000	0.000	0.000	0.000
77	D	77	ILE	0	0.023	0.009	50.087	-0.128	-0.128	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.847	-0.908	49.212	-6.338	-6.338	0.000	0.000	0.000	0.000
79	D	79	ASN	0	-0.031	-0.023	46.011	-0.255	-0.255	0.000	0.000	0.000	0.000
80	D	80	LEU	0	-0.024	-0.004	44.998	-0.160	-0.160	0.000	0.000	0.000	0.000
81	D	81	ASN	0	0.065	0.038	44.509	-0.145	-0.145	0.000	0.000	0.000	0.000
82	D	82	LYS	1	0.929	0.964	41.721	7.317	7.317	0.000	0.000	0.000	0.000
83	D	83	LYS	1	0.945	0.965	39.755	7.574	7.574	0.000	0.000	0.000	0.000
84	D	84	MET	0	-0.032	0.002	39.770	-0.161	-0.161	0.000	0.000	0.000	0.000
85	D	85	GLU	-1	-0.802	-0.891	38.957	-7.622	-7.622	0.000	0.000	0.000	0.000
86	D	86	ASP	-1	-0.881	-0.946	37.290	-8.224	-8.224	0.000	0.000	0.000	0.000
87	D	87	GLY	0	0.009	0.008	35.454	-0.262	-0.262	0.000	0.000	0.000	0.000
88	D	88	PHE	0	-0.015	-0.020	34.181	-0.255	-0.255	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.001	0.007	33.222	-0.277	-0.277	0.000	0.000	0.000	0.000
90	D	90	ASP	-1	-0.895	-0.928	31.079	-9.823	-9.823	0.000	0.000	0.000	0.000
91	D	91	VAL	0	-0.054	-0.030	29.485	-0.437	-0.437	0.000	0.000	0.000	0.000
92	D	92	TRP	0	0.009	-0.009	28.558	-0.489	-0.489	0.000	0.000	0.000	0.000
93	D	93	THR	0	-0.004	0.000	26.736	-0.364	-0.364	0.000	0.000	0.000	0.000
94	D	94	TYR	0	-0.011	-0.006	23.981	-0.671	-0.671	0.000	0.000	0.000	0.000
95	D	95	ASN	0	-0.041	-0.030	23.709	-0.783	-0.783	0.000	0.000	0.000	0.000
96	D	96	ALA	0	-0.008	-0.003	23.282	-0.504	-0.504	0.000	0.000	0.000	0.000
97	D	97	GLU	-1	-0.933	-0.970	21.317	-13.380	-13.380	0.000	0.000	0.000	0.000
98	D	98	LEU	0	-0.001	-0.003	18.199	-0.976	-0.976	0.000	0.000	0.000	0.000
99	D	99	LEU	0	-0.004	0.005	17.959	-1.022	-1.022	0.000	0.000	0.000	0.000
100	D	100	VAL	0	0.025	0.003	17.317	-0.980	-0.980	0.000	0.000	0.000	0.000
101	D	101	LEU	0	-0.035	-0.012	14.802	-1.284	-1.284	0.000	0.000	0.000	0.000
102	D	102	MET	0	0.015	0.000	13.364	-1.278	-1.278	0.000	0.000	0.000	0.000
103	D	103	GLU	-1	-0.818	-0.892	12.603	-21.118	-21.118	0.000	0.000	0.000	0.000
104	D	104	ASN	0	0.004	0.011	11.932	-0.993	-0.993	0.000	0.000	0.000	0.000
105	D	105	GLU	-1	-0.942	-0.954	8.012	-29.784	-29.784	0.000	0.000	0.000	0.000
106	D	106	ARG	1	0.923	0.936	7.656	17.738	17.738	0.000	0.000	0.000	0.000
107	D	107	THR	0	-0.066	-0.042	9.280	-0.175	-0.175	0.000	0.000	0.000	0.000
108	D	108	LEU	0	-0.021	-0.011	5.151	-0.415	-0.415	0.000	0.000	0.000	0.000
110	D	110	PHE	0	-0.044	-0.011	5.473	-0.384	-0.384	0.000	0.000	0.000	0.000
111	D	111	HIS	0	0.036	0.045	7.023	0.739	0.739	0.000	0.000	0.000	0.000
114	D	114	ASN	0	-0.012	-0.018	7.817	3.114	3.114	0.000	0.000	0.000	0.000
115	D	115	VAL	0	-0.005	0.004	6.860	2.546	2.546	0.000	0.000	0.000	0.000
116	D	116	LYS	1	0.893	0.940	6.657	32.933	32.933	0.000	0.000	0.000	0.000
117	D	117	ASN	0	-0.013	-0.014	8.434	2.479	2.479	0.000	0.000	0.000	0.000
118	D	118	LEU	0	-0.040	-0.008	11.605	2.101	2.101	0.000	0.000	0.000	0.000
119	D	119	TYR	0	-0.043	-0.048	10.695	1.289	1.289	0.000	0.000	0.000	0.000
120	D	120	ASP	-1	-0.789	-0.885	12.023	-23.268	-23.268	0.000	0.000	0.000	0.000
121	D	121	LYS	1	0.912	0.966	14.119	17.576	17.576	0.000	0.000	0.000	0.000
122	D	122	VAL	0	-0.032	-0.014	16.089	1.286	1.286	0.000	0.000	0.000	0.000
123	D	123	ARG	1	0.912	0.947	14.743	20.380	20.380	0.000	0.000	0.000	0.000
124	D	124	LEU	0	-0.074	-0.039	17.588	0.958	0.958	0.000	0.000	0.000	0.000
125	D	125	GLN	0	-0.048	-0.019	20.021	1.355	1.355	0.000	0.000	0.000	0.000
126	D	126	LEU	0	0.009	0.006	19.976	0.676	0.676	0.000	0.000	0.000	0.000
127	D	127	ARG	1	0.886	0.952	21.815	12.433	12.433	0.000	0.000	0.000	0.000
128	D	128	ASP	-1	-0.790	-0.866	22.601	-11.981	-11.981	0.000	0.000	0.000	0.000
129	D	129	ASN	0	0.008	-0.003	25.166	0.531	0.531	0.000	0.000	0.000	0.000
130	D	130	ALA	0	-0.050	-0.024	21.914	0.188	0.188	0.000	0.000	0.000	0.000
131	D	131	LYS	1	0.864	0.940	21.336	12.872	12.872	0.000	0.000	0.000	0.000
132	D	132	GLU	-1	-0.832	-0.905	15.173	-20.488	-20.488	0.000	0.000	0.000	0.000
133	D	133	LEU	0	-0.007	-0.018	16.896	0.313	0.313	0.000	0.000	0.000	0.000
134	D	134	GLY	0	-0.011	0.007	13.463	0.019	0.019	0.000	0.000	0.000	0.000
135	D	135	ASN	0	0.006	-0.007	11.668	-2.833	-2.833	0.000	0.000	0.000	0.000
136	D	136	GLY	0	0.029	0.007	11.198	-0.924	-0.924	0.000	0.000	0.000	0.000
137	D	137	CYS	0	-0.092	-0.035	11.921	0.903	0.903	0.000	0.000	0.000	0.000
138	D	138	PHE	0	0.035	0.007	15.517	-0.016	-0.016	0.000	0.000	0.000	0.000
139	D	139	GLU	-1	-0.861	-0.909	18.939	-12.715	-12.715	0.000	0.000	0.000	0.000
140	D	140	PHE	0	0.007	-0.011	22.495	-0.051	-0.051	0.000	0.000	0.000	0.000
141	D	141	TYR	0	0.014	0.006	24.954	0.193	0.193	0.000	0.000	0.000	0.000
142	D	142	HIS	0	-0.018	0.007	27.740	0.055	0.055	0.000	0.000	0.000	0.000
143	D	143	LYS	1	0.854	0.905	29.178	9.670	9.670	0.000	0.000	0.000	0.000
144	D	144	CYS	0	-0.001	0.027	26.766	-0.402	-0.402	0.000	0.000	0.000	0.000
145	D	145	ASP	-1	-0.830	-0.919	28.894	-10.198	-10.198	0.000	0.000	0.000	0.000
146	D	146	ASN	0	0.027	-0.011	28.801	-0.594	-0.594	0.000	0.000	0.000	0.000
147	D	147	GLU	-1	-0.925	-0.950	28.949	-9.694	-9.694	0.000	0.000	0.000	0.000
148	D	149	MET	0	0.010	-0.004	24.147	-0.698	-0.698	0.000	0.000	0.000	0.000
149	D	150	GLU	-1	-0.964	-0.947	24.467	-11.637	-11.637	0.000	0.000	0.000	0.000
150	D	151	SER	0	0.056	0.044	25.680	-0.464	-0.464	0.000	0.000	0.000	0.000
151	D	152	VAL	0	0.017	0.000	20.902	-0.344	-0.344	0.000	0.000	0.000	0.000
152	D	153	ARG	1	0.840	0.906	20.742	12.590	12.590	0.000	0.000	0.000	0.000
153	D	154	ASN	0	-0.071	-0.028	22.111	-0.717	-0.717	0.000	0.000	0.000	0.000
154	D	155	GLY	0	-0.082	-0.029	22.987	-0.243	-0.243	0.000	0.000	0.000	0.000
155	D	156	THR	0	-0.022	-0.014	23.726	0.196	0.196	0.000	0.000	0.000	0.000
156	D	157	TYR	0	-0.002	-0.014	24.989	0.370	0.370	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.855	-0.920	26.871	-9.833	-9.833	0.000	0.000	0.000	0.000
158	D	159	TYR	0	-0.026	-0.053	26.660	0.274	0.274	0.000	0.000	0.000	0.000
159	D	160	PRO	0	-0.028	-0.036	29.202	0.095	0.095	0.000	0.000	0.000	0.000
160	D	161	GLN	0	-0.019	0.008	32.535	0.228	0.228	0.000	0.000	0.000	0.000
161	D	162	TYR	0	-0.001	-0.007	30.192	0.147	0.147	0.000	0.000	0.000	0.000
162	D	163	SER	0	-0.025	0.010	31.520	-0.198	-0.198	0.000	0.000	0.000	0.000
163	D	164	GLU	-1	-0.955	-0.998	32.533	-8.901	-8.901	0.000	0.000	0.000	0.000
164	D	165	GLU	-1	-0.890	-0.944	33.358	-9.584	-9.584	0.000	0.000	0.000	0.000
165	D	166	ALA	0	-0.014	-0.006	29.174	-0.035	-0.035	0.000	0.000	0.000	0.000
166	D	167	ARG	1	0.953	0.970	30.750	8.591	8.591	0.000	0.000	0.000	0.000
167	D	168	LEU	0	-0.016	-0.001	32.735	0.107	0.107	0.000	0.000	0.000	0.000
168	D	169	LYS	1	0.969	0.974	31.054	10.091	10.091	0.000	0.000	0.000	0.000
169	D	170	ARG	1	0.783	0.909	28.466	10.769	10.769	0.000	0.000	0.000	0.000
170	D	171	GLU	-1	-0.963	-0.995	30.758	-9.776	-9.776	0.000	0.000	0.000	0.000
171	D	172	GLU	-2	-1.965	-1.956	33.473	-18.495	-18.495	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:GLY)