FMO DATABASE

FMODB ID: 6Y8YZ

Calculation Name: 3B8P-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8P

Chain ID: B

ChEMBL ID:

UniProt ID: Q04866

Base Structure: X-ray

Registration Date: 2023-09-23

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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1627263.081817
FMO2-HF: Nuclear repulsion	1559913.905275
FMO2-HF: Total energy	-67349.176542
FMO2-MP2: Total energy	-67549.85603

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(B:55:LYS)

Summations of interaction energy for fragment #1(B:55:LYS)

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.
-141.739	-153.029	56.148	-22.532	-22.327	-0.102

Interaction energy analysis for fragmet #1(B:55:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.935

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	B	57	THR	0	0.012	-0.004	3.375	0.334	2.265	-0.006	-0.798	-1.127	-0.001
4	B	58	SER	0	-0.059	-0.022	5.772	5.061	5.061	0.000	0.000	0.000	0.000
5	B	59	THR	0	0.022	-0.023	9.324	-1.621	-1.621	0.000	0.000	0.000	0.000
6	B	60	ALA	0	-0.015	0.004	11.519	1.706	1.706	0.000	0.000	0.000	0.000
7	B	61	ILE	0	0.001	-0.005	14.921	-0.555	-0.555	0.000	0.000	0.000	0.000
8	B	62	ILE	0	0.027	0.003	17.618	0.706	0.706	0.000	0.000	0.000	0.000
9	B	63	THR	0	-0.009	-0.021	20.325	0.127	0.127	0.000	0.000	0.000	0.000
10	B	64	GLN	0	0.069	0.029	23.610	0.097	0.097	0.000	0.000	0.000	0.000
11	B	65	PRO	0	-0.018	0.024	26.724	0.024	0.024	0.000	0.000	0.000	0.000
12	B	66	ASP	-1	-0.877	-0.956	28.833	-9.959	-9.959	0.000	0.000	0.000	0.000
13	B	67	ALA	0	0.042	0.001	31.598	0.088	0.088	0.000	0.000	0.000	0.000
14	B	68	ALA	0	-0.021	0.001	34.499	0.170	0.170	0.000	0.000	0.000	0.000
15	B	69	GLN	0	0.042	0.004	27.865	0.175	0.175	0.000	0.000	0.000	0.000
16	B	70	VAL	0	-0.021	0.010	32.408	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	71	ALA	0	-0.009	-0.020	34.908	0.173	0.173	0.000	0.000	0.000	0.000
18	B	72	THR	0	0.034	0.022	36.910	0.283	0.283	0.000	0.000	0.000	0.000
19	B	73	TYR	0	0.072	0.036	36.329	0.257	0.257	0.000	0.000	0.000	0.000
20	B	74	THR	0	0.007	-0.019	37.655	0.088	0.088	0.000	0.000	0.000	0.000
21	B	75	ASN	0	-0.019	-0.007	39.604	0.299	0.299	0.000	0.000	0.000	0.000
22	B	76	ALA	0	0.022	0.028	41.305	0.205	0.205	0.000	0.000	0.000	0.000
23	B	77	LEU	0	0.021	0.011	38.429	0.161	0.161	0.000	0.000	0.000	0.000
24	B	78	ASN	0	0.002	0.004	42.746	0.153	0.153	0.000	0.000	0.000	0.000
25	B	79	VAL	0	-0.050	-0.020	45.566	0.166	0.166	0.000	0.000	0.000	0.000
26	B	80	LEU	0	-0.031	-0.019	43.698	0.152	0.152	0.000	0.000	0.000	0.000
27	B	81	TYR	0	-0.025	-0.009	43.671	0.045	0.045	0.000	0.000	0.000	0.000
28	B	82	GLY	0	0.011	-0.002	47.294	0.060	0.060	0.000	0.000	0.000	0.000
29	B	83	GLY	0	-0.033	-0.016	47.441	-0.106	-0.106	0.000	0.000	0.000	0.000
30	B	84	ASN	0	-0.047	-0.026	46.550	0.024	0.024	0.000	0.000	0.000	0.000
31	B	85	ALA	0	-0.014	0.017	43.346	-0.155	-0.155	0.000	0.000	0.000	0.000
32	B	86	PRO	0	0.003	0.015	38.562	0.047	0.047	0.000	0.000	0.000	0.000
33	B	87	LYS	1	0.966	0.973	39.156	7.816	7.816	0.000	0.000	0.000	0.000
34	B	88	ILE	0	0.036	0.008	36.832	-0.176	-0.176	0.000	0.000	0.000	0.000
35	B	89	SER	0	0.042	0.005	34.973	-0.129	-0.129	0.000	0.000	0.000	0.000
36	B	90	GLU	-1	-0.944	-0.969	33.696	-8.730	-8.730	0.000	0.000	0.000	0.000
37	B	91	VAL	0	0.015	0.018	33.672	-0.268	-0.268	0.000	0.000	0.000	0.000
38	B	92	GLN	0	-0.045	-0.038	30.861	0.064	0.064	0.000	0.000	0.000	0.000
39	B	93	ALA	0	0.024	0.010	29.372	-0.456	-0.456	0.000	0.000	0.000	0.000
40	B	94	ASN	0	-0.015	-0.005	28.808	-0.464	-0.464	0.000	0.000	0.000	0.000
41	B	95	PHE	0	0.034	0.022	28.709	-0.289	-0.289	0.000	0.000	0.000	0.000
42	B	96	ILE	0	0.034	0.022	22.574	-0.377	-0.377	0.000	0.000	0.000	0.000
43	B	97	SER	0	-0.057	-0.021	24.096	-0.781	-0.781	0.000	0.000	0.000	0.000
44	B	98	ARG	1	0.948	0.952	24.516	9.815	9.815	0.000	0.000	0.000	0.000
45	B	99	PHE	0	0.018	0.038	18.815	-0.448	-0.448	0.000	0.000	0.000	0.000
46	B	100	SER	0	-0.033	-0.032	19.900	-0.565	-0.565	0.000	0.000	0.000	0.000
47	B	101	SER	0	-0.019	-0.005	19.843	-0.890	-0.890	0.000	0.000	0.000	0.000
48	B	102	ALA	0	0.100	0.052	21.289	-0.390	-0.390	0.000	0.000	0.000	0.000
49	B	103	PHE	0	-0.006	-0.026	13.809	-0.910	-0.910	0.000	0.000	0.000	0.000
50	B	104	SER	0	-0.067	-0.046	16.175	-1.209	-1.209	0.000	0.000	0.000	0.000
51	B	105	ALA	0	0.035	0.031	16.843	-0.494	-0.494	0.000	0.000	0.000	0.000
52	B	106	LEU	0	-0.027	-0.017	14.918	-0.513	-0.513	0.000	0.000	0.000	0.000
53	B	107	SER	0	-0.049	-0.055	11.621	-0.663	-0.663	0.000	0.000	0.000	0.000
54	B	108	GLU	-1	-0.890	-0.922	12.693	-21.278	-21.278	0.000	0.000	0.000	0.000
55	B	109	VAL	0	-0.030	-0.019	14.633	-0.263	-0.263	0.000	0.000	0.000	0.000
56	B	110	LEU	0	-0.021	-0.011	11.069	-0.341	-0.341	0.000	0.000	0.000	0.000
57	B	111	ASP	-1	-0.886	-0.934	9.687	-30.423	-30.423	0.000	0.000	0.000	0.000
58	B	112	ASN	0	-0.071	-0.022	11.462	-0.283	-0.283	0.000	0.000	0.000	0.000
59	B	113	GLN	0	-0.058	-0.037	12.384	2.952	2.952	0.000	0.000	0.000	0.000
60	B	114	LYS	1	0.896	0.944	13.422	14.050	14.050	0.000	0.000	0.000	0.000
61	B	115	GLU	-1	-0.945	-0.962	9.079	-28.010	-28.010	0.000	0.000	0.000	0.000
62	B	116	ARG	1	0.957	0.995	7.630	28.306	28.306	0.000	0.000	0.000	0.000
63	B	117	GLU	-1	-0.785	-0.817	7.372	-29.433	-29.433	0.000	0.000	0.000	0.000
64	B	118	LYS	1	0.869	0.920	3.437	43.966	44.288	0.005	-0.043	-0.285	0.000
65	B	119	LEU	0	0.065	0.036	6.688	-3.033	-3.033	0.000	0.000	0.000	0.000
66	B	120	THR	0	-0.046	-0.004	8.417	-0.869	-0.869	0.000	0.000	0.000	0.000
67	B	121	ILE	0	0.030	0.012	10.626	0.766	0.766	0.000	0.000	0.000	0.000
68	B	122	GLU	-1	-0.844	-0.884	11.335	-24.458	-24.458	0.000	0.000	0.000	0.000
69	B	123	GLN	0	0.018	0.001	14.941	0.231	0.231	0.000	0.000	0.000	0.000
70	B	124	SER	0	0.034	0.003	16.440	-0.358	-0.358	0.000	0.000	0.000	0.000
71	B	125	VAL	0	0.019	0.015	17.508	-0.343	-0.343	0.000	0.000	0.000	0.000
72	B	126	LYS	1	0.777	0.846	14.537	20.554	20.554	0.000	0.000	0.000	0.000
73	B	127	GLY	0	0.041	0.024	19.659	0.541	0.541	0.000	0.000	0.000	0.000
74	B	128	GLN	0	-0.071	-0.028	22.295	0.981	0.981	0.000	0.000	0.000	0.000
75	B	129	ALA	0	-0.022	-0.018	22.516	-0.514	-0.514	0.000	0.000	0.000	0.000
76	B	130	LEU	0	0.015	0.024	22.735	-0.391	-0.391	0.000	0.000	0.000	0.000
77	B	131	PRO	0	-0.033	-0.008	20.202	0.482	0.482	0.000	0.000	0.000	0.000
78	B	132	LEU	0	0.059	0.042	18.245	-0.302	-0.302	0.000	0.000	0.000	0.000
79	B	133	SER	0	-0.066	-0.022	14.031	0.618	0.618	0.000	0.000	0.000	0.000
80	B	134	VAL	0	0.028	0.020	12.884	-0.861	-0.861	0.000	0.000	0.000	0.000
81	B	135	SER	0	-0.011	-0.007	7.552	-0.588	-0.588	0.000	0.000	0.000	0.000
82	B	136	TYR	0	-0.012	-0.095	8.175	-0.284	-0.284	0.000	0.000	0.000	0.000
83	B	137	VAL	0	-0.032	-0.002	1.967	-4.583	-9.480	10.592	-2.101	-3.593	-0.006
84	B	138	SER	0	0.034	0.021	4.081	5.962	6.186	-0.001	-0.037	-0.186	0.000
85	B	139	THR	0	-0.001	-0.010	2.732	-9.758	-7.466	0.789	-1.692	-1.389	-0.016
86	B	140	THR	0	0.040	0.016	3.049	-3.567	-1.984	0.083	-0.980	-0.686	-0.009
87	B	141	ALA	0	0.023	0.013	5.487	-0.331	-0.331	0.000	0.000	0.000	0.000
88	B	142	GLU	-1	-0.773	-0.879	7.379	-19.156	-19.156	0.000	0.000	0.000	0.000
89	B	143	GLY	0	-0.002	0.002	8.470	1.111	1.111	0.000	0.000	0.000	0.000
90	B	144	ALA	0	0.024	0.006	6.378	0.401	0.401	0.000	0.000	0.000	0.000
91	B	145	GLN	0	-0.056	-0.036	8.301	1.551	1.551	0.000	0.000	0.000	0.000
92	B	146	ARG	1	0.834	0.893	11.591	19.119	19.119	0.000	0.000	0.000	0.000
93	B	147	ARG	1	0.948	0.964	10.288	21.277	21.277	0.000	0.000	0.000	0.000
94	B	148	LEU	0	-0.033	-0.002	11.499	0.890	0.890	0.000	0.000	0.000	0.000
95	B	149	ALA	0	-0.001	-0.019	13.003	1.058	1.058	0.000	0.000	0.000	0.000
96	B	150	GLU	-1	-0.840	-0.883	15.457	-16.468	-16.468	0.000	0.000	0.000	0.000
97	B	151	TYR	0	0.009	-0.031	11.849	1.363	1.363	0.000	0.000	0.000	0.000
98	B	152	ILE	0	-0.070	-0.039	15.968	0.582	0.582	0.000	0.000	0.000	0.000
99	B	153	GLN	0	-0.081	-0.041	18.496	0.264	0.264	0.000	0.000	0.000	0.000
100	B	154	GLN	0	-0.015	-0.011	18.929	0.895	0.895	0.000	0.000	0.000	0.000
101	B	155	VAL	0	0.005	0.005	18.608	0.480	0.480	0.000	0.000	0.000	0.000
102	B	156	ASP	-1	-0.835	-0.948	21.478	-11.954	-11.954	0.000	0.000	0.000	0.000
103	B	157	GLU	-1	-0.855	-0.917	24.175	-11.955	-11.955	0.000	0.000	0.000	0.000
104	B	158	GLU	-1	-1.010	-0.991	22.920	-12.562	-12.562	0.000	0.000	0.000	0.000
105	B	159	VAL	0	0.024	0.018	24.454	0.445	0.445	0.000	0.000	0.000	0.000
106	B	160	ALA	0	0.020	-0.003	27.049	0.519	0.519	0.000	0.000	0.000	0.000
107	B	161	LYS	1	0.953	0.981	29.332	10.431	10.431	0.000	0.000	0.000	0.000
108	B	162	GLU	-1	-0.965	-0.990	29.310	-10.502	-10.502	0.000	0.000	0.000	0.000
109	B	163	LEU	0	0.018	0.013	30.465	0.336	0.336	0.000	0.000	0.000	0.000
110	B	164	GLU	-1	-0.924	-0.985	33.185	-9.216	-9.216	0.000	0.000	0.000	0.000
111	B	165	VAL	0	-0.073	-0.038	34.838	0.369	0.369	0.000	0.000	0.000	0.000
112	B	166	ASP	-1	-0.821	-0.911	34.697	-8.944	-8.944	0.000	0.000	0.000	0.000
113	B	167	LEU	0	-0.015	-0.002	37.640	0.306	0.306	0.000	0.000	0.000	0.000
114	B	168	LYS	1	0.849	0.927	37.145	8.881	8.881	0.000	0.000	0.000	0.000
115	B	169	ASP	-1	-0.920	-0.932	40.257	-7.532	-7.532	0.000	0.000	0.000	0.000
116	B	170	ASN	0	0.034	-0.012	41.156	0.283	0.283	0.000	0.000	0.000	0.000
117	B	171	ILE	0	-0.051	-0.008	42.924	0.194	0.194	0.000	0.000	0.000	0.000
118	B	172	THR	0	-0.003	0.015	45.502	0.270	0.270	0.000	0.000	0.000	0.000
119	B	173	LEU	0	-0.044	-0.035	44.208	0.241	0.241	0.000	0.000	0.000	0.000
120	B	174	GLN	0	-0.015	0.002	47.297	0.074	0.074	0.000	0.000	0.000	0.000
121	B	175	THR	0	-0.005	-0.041	49.000	0.076	0.076	0.000	0.000	0.000	0.000
122	B	176	LYS	1	0.894	0.952	48.557	6.736	6.736	0.000	0.000	0.000	0.000
123	B	177	THR	0	0.012	0.007	52.624	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	178	LEU	0	-0.069	-0.036	51.905	0.113	0.113	0.000	0.000	0.000	0.000
125	B	179	GLN	0	-0.041	-0.039	55.036	0.070	0.070	0.000	0.000	0.000	0.000
126	B	180	GLU	-1	-0.797	-0.891	55.615	-5.814	-5.814	0.000	0.000	0.000	0.000
127	B	181	SER	0	-0.071	-0.030	58.561	0.082	0.082	0.000	0.000	0.000	0.000
128	B	182	LEU	0	-0.037	-0.038	59.551	0.095	0.095	0.000	0.000	0.000	0.000
129	B	183	GLU	-1	-0.872	-0.928	61.328	-5.083	-5.083	0.000	0.000	0.000	0.000
130	B	184	THR	0	-0.102	-0.039	61.938	0.030	0.030	0.000	0.000	0.000	0.000
131	B	185	GLN	0	-0.142	-0.084	64.531	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	186	GLU	-1	-0.918	-0.930	66.607	-4.623	-4.623	0.000	0.000	0.000	0.000
133	B	251	SER	0	0.031	0.008	67.195	0.030	0.030	0.000	0.000	0.000	0.000
134	B	252	PRO	0	-0.002	-0.010	67.075	-0.051	-0.051	0.000	0.000	0.000	0.000
135	B	253	ALA	0	0.052	0.025	62.287	-0.039	-0.039	0.000	0.000	0.000	0.000
136	B	254	TYR	0	0.022	-0.006	61.930	-0.092	-0.092	0.000	0.000	0.000	0.000
137	B	255	TYR	0	0.018	0.017	62.009	-0.074	-0.074	0.000	0.000	0.000	0.000
138	B	256	GLN	0	0.015	-0.011	58.286	0.052	0.052	0.000	0.000	0.000	0.000
139	B	257	THR	0	0.031	0.018	56.731	-0.104	-0.104	0.000	0.000	0.000	0.000
140	B	258	LYS	1	0.931	0.975	57.070	5.160	5.160	0.000	0.000	0.000	0.000
141	B	259	GLN	0	-0.008	0.000	57.400	-0.055	-0.055	0.000	0.000	0.000	0.000
142	B	260	THR	0	0.061	0.034	52.901	-0.056	-0.056	0.000	0.000	0.000	0.000
143	B	261	LEU	0	0.027	0.017	52.587	-0.137	-0.137	0.000	0.000	0.000	0.000
144	B	262	LEU	0	-0.018	-0.002	53.458	-0.069	-0.069	0.000	0.000	0.000	0.000
145	B	263	ASP	-1	-0.831	-0.930	50.767	-6.268	-6.268	0.000	0.000	0.000	0.000
146	B	264	ILE	0	-0.083	-0.035	48.732	-0.125	-0.125	0.000	0.000	0.000	0.000
147	B	265	LYS	1	0.857	0.938	49.023	6.199	6.199	0.000	0.000	0.000	0.000
148	B	266	ASN	0	-0.065	-0.025	49.949	-0.155	-0.155	0.000	0.000	0.000	0.000
149	B	267	LEU	0	0.024	0.036	44.611	-0.086	-0.086	0.000	0.000	0.000	0.000
150	B	268	LYS	1	0.873	0.917	43.867	6.776	6.776	0.000	0.000	0.000	0.000
151	B	269	VAL	0	0.018	0.020	38.026	-0.073	-0.073	0.000	0.000	0.000	0.000
152	B	270	THR	0	-0.039	-0.033	37.662	-0.147	-0.147	0.000	0.000	0.000	0.000
153	B	271	ALA	0	0.004	0.000	34.212	-0.069	-0.069	0.000	0.000	0.000	0.000
154	B	272	ASP	-1	-0.892	-0.937	31.460	-10.194	-10.194	0.000	0.000	0.000	0.000
155	B	273	THR	0	-0.118	-0.052	33.484	0.049	0.049	0.000	0.000	0.000	0.000
156	B	274	VAL	0	-0.061	-0.023	31.545	-0.084	-0.084	0.000	0.000	0.000	0.000
157	B	275	HIS	0	0.057	0.039	27.792	-0.028	-0.028	0.000	0.000	0.000	0.000
158	B	276	VAL	0	0.003	-0.007	25.180	0.220	0.220	0.000	0.000	0.000	0.000
159	B	277	TYR	0	-0.021	-0.022	21.845	-0.339	-0.339	0.000	0.000	0.000	0.000
160	B	278	ARG	1	0.934	0.986	24.319	11.872	11.872	0.000	0.000	0.000	0.000
161	B	279	TYR	0	-0.009	-0.010	18.283	-0.130	-0.130	0.000	0.000	0.000	0.000
162	B	280	VAL	0	-0.057	-0.013	20.987	0.703	0.703	0.000	0.000	0.000	0.000
163	B	281	MET	0	-0.076	-0.043	16.973	0.049	0.049	0.000	0.000	0.000	0.000
164	B	282	LYS	1	1.001	1.003	18.298	13.278	13.278	0.000	0.000	0.000	0.000
165	B	283	PRO	0	0.009	0.002	13.962	-0.182	-0.182	0.000	0.000	0.000	0.000
166	B	284	THR	0	0.043	0.036	11.852	0.211	0.211	0.000	0.000	0.000	0.000
167	B	285	LEU	0	0.055	0.041	11.363	-1.982	-1.982	0.000	0.000	0.000	0.000
168	B	286	PRO	0	-0.092	-0.007	7.662	1.158	1.158	0.000	0.000	0.000	0.000
169	B	287	VAL	0	0.053	0.012	9.686	0.448	0.448	0.000	0.000	0.000	0.000
170	B	288	ARG	1	0.938	0.969	9.289	24.352	24.352	0.000	0.000	0.000	0.000
171	B	289	ARG	1	0.862	0.918	1.855	19.082	11.587	18.955	-5.849	-5.611	0.049
172	B	290	ASP	-1	-0.774	-0.896	1.663	-123.076	-128.909	25.733	-10.961	-8.939	-0.119
173	B	291	SER	0	-0.009	-0.007	4.078	8.050	8.400	-0.001	-0.045	-0.304	0.000
174	B	292	PRO	0	-0.003	0.008	4.350	-7.806	-7.573	-0.001	-0.026	-0.207	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:55:LYS)