FMO DATABASE

FMODB ID: RKNV8

Calculation Name: 2JWP-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JWP

Chain ID: A

ChEMBL ID:

UniProt ID: Q6INX3

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1851348.520425
FMO2-HF: Nuclear repulsion	1783663.08303
FMO2-HF: Total energy	-67685.437395
FMO2-MP2: Total energy	-67885.998953

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(A:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-72.366	-70.403	-0.007	-0.76	-1.196	-0.003

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.912

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	7	ALA	0	0.036	0.016	3.819	6.817	8.269	-0.012	-0.636	-0.805	-0.003
4	A	8	ASP	-1	-0.945	-0.967	3.763	-40.443	-40.110	0.007	-0.085	-0.255	0.000
5	A	9	LYS	1	0.940	0.980	4.431	60.685	60.831	-0.001	-0.025	-0.119	0.000
22	A	26	GLY	0	0.003	-0.012	4.427	-9.351	-9.319	-0.001	-0.014	-0.017	0.000
6	A	10	VAL	0	-0.030	0.009	7.456	4.442	4.442	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.004	0.008	9.642	1.106	1.106	0.000	0.000	0.000	0.000
8	A	12	TRP	0	-0.079	-0.048	13.159	1.168	1.168	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.050	0.014	13.022	-1.132	-1.132	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.067	-0.039	15.148	0.670	0.670	0.000	0.000	0.000	0.000
11	A	15	ASN	0	0.046	0.019	18.140	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.030	-0.004	19.571	0.351	0.351	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.060	0.021	23.327	0.256	0.256	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.024	0.034	21.585	0.382	0.382	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.734	-0.873	21.492	-11.559	-11.559	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.082	-0.026	18.256	0.128	0.128	0.000	0.000	0.000	0.000
17	A	21	HIS	0	0.059	0.038	14.133	0.126	0.126	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.024	-0.017	10.096	-0.727	-0.727	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.766	-0.894	8.758	-32.216	-32.216	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.034	0.031	9.134	-2.669	-2.669	0.000	0.000	0.000	0.000
21	A	25	HIS	1	0.834	0.919	5.096	33.682	33.682	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.023	-0.010	6.876	0.621	0.621	0.000	0.000	0.000	0.000
24	A	28	HIS	0	-0.009	0.004	9.250	3.112	3.112	0.000	0.000	0.000	0.000
25	A	29	TYR	0	-0.017	-0.020	12.384	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.849	0.914	12.610	21.956	21.956	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.834	0.892	18.365	13.673	13.673	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.720	-0.823	21.341	-12.679	-12.679	0.000	0.000	0.000	0.000
29	A	33	PRO	0	0.009	0.020	21.087	0.592	0.592	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.024	-0.021	24.268	0.151	0.151	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.742	-0.854	26.895	-10.444	-10.444	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.009	-0.004	29.759	0.043	0.043	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.817	0.913	26.721	11.397	11.397	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.019	0.027	27.214	-0.187	-0.187	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.003	0.004	25.487	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.806	0.866	26.240	11.128	11.128	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.007	0.027	24.900	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.018	-0.012	26.276	0.648	0.648	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.861	-0.931	25.225	-11.456	-11.456	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.004	-0.003	27.047	0.250	0.250	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.030	-0.014	30.018	0.242	0.242	0.000	0.000	0.000	0.000
42	A	46	MET	0	0.029	-0.008	24.304	-0.199	-0.199	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.912	0.957	26.923	8.892	8.892	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.025	-0.006	28.160	0.352	0.352	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.018	-0.008	24.518	-0.334	-0.334	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.055	0.034	19.864	0.245	0.245	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.012	0.012	22.141	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.880	0.922	18.198	15.822	15.822	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.009	-0.025	15.188	-1.054	-1.054	0.000	0.000	0.000	0.000
50	A	54	ASN	0	-0.061	-0.027	14.520	1.871	1.871	0.000	0.000	0.000	0.000
51	A	55	PRO	0	0.013	-0.018	16.965	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.896	-0.932	14.197	-20.127	-20.127	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.765	-0.882	13.011	-21.445	-21.445	0.000	0.000	0.000	0.000
54	A	58	GLN	0	0.029	0.030	15.129	0.437	0.437	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.000	-0.002	18.695	0.640	0.640	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.070	-0.030	13.507	0.505	0.505	0.000	0.000	0.000	0.000
57	A	61	TYR	0	0.018	-0.018	12.680	-0.463	-0.463	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.018	-0.004	19.200	0.082	0.082	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.069	-0.027	21.725	0.632	0.632	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.788	-0.888	23.687	-11.000	-11.000	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.754	0.828	26.028	11.414	11.414	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.058	-0.028	28.341	0.253	0.253	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.022	-0.027	30.164	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.951	-0.969	32.631	-8.358	-8.358	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.807	-0.886	34.313	-8.452	-8.452	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.047	-0.037	32.426	-0.377	-0.377	0.000	0.000	0.000	0.000
67	A	71	PHE	0	-0.020	0.017	27.670	0.056	0.056	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.047	0.004	26.920	-0.169	-0.169	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.064	-0.044	22.018	0.156	0.156	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.853	-0.926	23.779	-12.255	-12.255	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.028	0.019	18.017	-0.478	-0.478	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.022	-0.017	20.509	0.080	0.080	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.000	0.011	18.487	-0.863	-0.863	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.926	0.951	19.794	15.713	15.713	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.809	-0.879	16.488	-19.203	-19.203	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.838	-0.896	19.712	-14.148	-14.148	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.005	-0.003	16.393	-0.831	-0.831	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.880	-0.941	14.592	-18.646	-18.646	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.050	-0.057	14.146	-1.821	-1.821	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.033	0.030	12.546	1.522	1.522	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.015	-0.009	13.865	-1.344	-1.344	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.016	0.009	12.086	0.798	0.798	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.023	-0.010	15.357	-0.643	-0.643	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.812	0.912	14.859	20.012	20.012	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.003	-0.021	18.455	0.378	0.378	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.055	0.012	22.224	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.780	-0.899	24.702	-10.142	-10.142	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.031	-0.018	28.375	0.122	0.122	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.038	-0.011	31.054	0.188	0.188	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.001	0.002	34.445	0.292	0.292	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.001	0.000	35.288	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	96	GLN	0	-0.056	-0.031	35.625	0.372	0.372	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.001	0.000	34.271	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.084	-0.056	33.263	0.507	0.507	0.000	0.000	0.000	0.000
95	A	99	GLN	0	-0.011	0.001	36.326	0.187	0.187	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.742	0.857	33.264	9.614	9.614	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.004	0.019	32.734	-0.282	-0.282	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.008	-0.001	28.760	0.216	0.216	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.822	-0.886	30.435	-9.799	-9.799	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.034	0.007	23.619	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.843	0.915	26.846	10.163	10.163	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.022	0.006	21.757	-0.506	-0.506	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.041	-0.037	24.597	0.109	0.109	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.021	0.026	26.146	0.341	0.341	0.000	0.000	0.000	0.000
105	A	109	HIS	0	0.000	0.003	26.467	0.644	0.644	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.018	-0.011	27.446	-0.338	-0.338	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.008	0.007	23.583	0.175	0.175	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.044	0.034	24.407	0.016	0.016	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.794	0.884	27.555	9.484	9.484	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.838	-0.940	29.856	-10.508	-10.508	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.004	0.011	25.432	0.046	0.046	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.743	-0.871	29.124	-9.992	-9.992	0.000	0.000	0.000	0.000
113	A	117	ILE	0	-0.010	-0.002	25.477	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.023	-0.001	27.976	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.873	-0.930	30.540	-9.827	-9.827	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.820	0.916	25.970	10.772	10.772	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.023	0.002	24.526	-0.304	-0.304	0.000	0.000	0.000	0.000
118	A	122	GLY	0	-0.006	0.021	27.067	0.056	0.056	0.000	0.000	0.000	0.000
119	A	123	HIS	0	-0.067	-0.053	29.073	0.299	0.299	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.006	-0.026	27.595	-0.336	-0.336	0.000	0.000	0.000	0.000
121	A	125	THR	0	-0.037	-0.005	23.217	-0.326	-0.326	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.016	-0.008	19.247	0.086	0.086	0.000	0.000	0.000	0.000
123	A	127	HIS	0	0.005	-0.009	20.531	-0.398	-0.398	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.874	-0.945	16.991	-19.005	-19.005	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.832	-0.876	19.118	-13.205	-13.205	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.016	-0.022	14.468	-0.831	-0.831	0.000	0.000	0.000	0.000
127	A	131	ILE	0	0.008	-0.004	17.307	0.654	0.654	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.008	0.003	16.376	-0.651	-0.651	0.000	0.000	0.000	0.000
129	A	133	ILE	0	-0.023	0.007	17.892	1.276	1.276	0.000	0.000	0.000	0.000
130	A	134	SER	0	0.022	0.004	18.218	-0.789	-0.789	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.043	-0.009	19.807	0.936	0.936	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.896	0.916	19.520	15.095	15.095	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.941	0.971	23.848	11.593	11.593	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.037	0.023	25.274	0.553	0.553	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.837	0.920	26.396	11.194	11.194	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.003	0.001	22.714	-0.596	-0.596	0.000	0.000	0.000	0.000
137	A	141	SER	0	0.033	0.014	23.781	0.788	0.788	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.008	-0.008	22.116	-0.862	-0.862	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.050	0.025	21.576	0.218	0.218	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.020	-0.008	24.502	0.087	0.087	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.952	-0.947	27.690	-10.034	-10.034	0.000	0.000	0.000	0.000
142	A	146	VAL	0	-0.024	-0.022	27.352	-0.505	-0.505	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.030	0.012	28.481	0.649	0.649	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.080	-0.052	28.571	-0.306	-0.306	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.007	0.007	23.390	0.100	0.100	0.000	0.000	0.000	0.000
146	A	150	THR	0	-0.016	-0.013	27.452	0.346	0.346	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.018	0.024	27.375	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.802	0.870	23.634	11.328	11.328	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.023	0.012	19.337	0.411	0.411	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.010	-0.001	23.002	-0.366	-0.366	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.002	0.016	21.327	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.853	-0.941	24.699	-11.501	-11.501	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.014	0.001	25.022	-0.213	-0.213	0.000	0.000	0.000	0.000
154	A	158	VAL	0	-0.020	-0.009	28.647	0.239	0.239	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.864	0.909	32.123	8.327	8.327	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.044	0.033	34.433	0.129	0.129	0.000	0.000	0.000	0.000
157	A	161	TYR	0	-0.064	-0.040	35.914	0.301	0.301	0.000	0.000	0.000	0.000
158	A	162	TYR	0	-0.034	-0.008	35.639	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.765	-0.862	32.221	-9.656	-9.656	0.000	0.000	0.000	0.000
160	A	164	ASN	0	0.008	0.007	30.478	0.187	0.187	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.036	-0.032	25.794	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.812	0.926	26.805	9.906	9.906	0.000	0.000	0.000	0.000
163	A	167	VAL	0	-0.010	0.017	21.850	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	168	CYS	0	-0.043	-0.005	22.368	-0.366	-0.366	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.049	0.029	17.218	-0.211	-0.211	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.028	0.001	16.984	-1.039	-1.039	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.030	-0.004	8.550	-1.054	-1.054	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.002	0.007	13.852	0.589	0.589	0.000	0.000	0.000	0.000
169	A	173	MET	0	-0.056	-0.019	7.900	-0.381	-0.381	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.837	0.887	10.479	24.681	24.681	0.000	0.000	0.000	0.000
171	A	175	GLY	0	-0.049	-0.026	10.048	-3.108	-3.108	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.049	-0.035	9.292	2.297	2.297	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.006	-0.019	11.234	-1.249	-1.249	0.000	0.000	0.000	0.000
174	A	178	ASP	-2	-1.892	-1.913	8.139	-65.821	-65.821	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)