FMO DATABASE

FMODB ID: R8V88

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1628514.15312
FMO2-HF: Nuclear repulsion	1561162.620896
FMO2-HF: Total energy	-67351.532224
FMO2-MP2: Total energy	-67551.975447

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.
-149.064	-156.164	48.014	-20.108	-20.804	-0.092

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 : 0.870 / q_NPA : 0.939

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	0.008	0.004	3.016	-0.735	1.303	0.035	-0.872	-1.201	-0.003
4	B	58	SER	0	-0.047	-0.014	5.274	5.686	5.734	-0.001	-0.001	-0.045	0.000
5	B	59	THR	0	0.007	-0.025	8.913	-2.242	-2.242	0.000	0.000	0.000	0.000
6	B	60	ALA	0	0.000	0.010	11.110	1.563	1.563	0.000	0.000	0.000	0.000
7	B	61	ILE	0	-0.011	-0.004	14.564	-0.520	-0.520	0.000	0.000	0.000	0.000
8	B	62	ILE	0	0.032	0.025	17.308	0.899	0.899	0.000	0.000	0.000	0.000
9	B	63	THR	0	-0.016	-0.021	20.064	0.102	0.102	0.000	0.000	0.000	0.000
10	B	64	GLN	0	0.061	0.035	23.318	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	65	PRO	0	0.037	0.041	26.361	0.035	0.035	0.000	0.000	0.000	0.000
12	B	66	ASP	-1	-0.875	-0.947	28.498	-10.069	-10.069	0.000	0.000	0.000	0.000
13	B	67	ALA	0	0.059	0.002	31.445	0.080	0.080	0.000	0.000	0.000	0.000
14	B	68	ALA	0	-0.008	-0.006	34.617	0.220	0.220	0.000	0.000	0.000	0.000
15	B	69	GLN	0	0.012	-0.005	27.373	0.078	0.078	0.000	0.000	0.000	0.000
16	B	70	VAL	0	0.016	0.019	32.132	-0.081	-0.081	0.000	0.000	0.000	0.000
17	B	71	ALA	0	-0.001	0.006	34.575	0.219	0.219	0.000	0.000	0.000	0.000
18	B	72	THR	0	-0.028	-0.019	36.186	0.290	0.290	0.000	0.000	0.000	0.000
19	B	73	TYR	0	0.039	-0.001	35.814	0.292	0.292	0.000	0.000	0.000	0.000
20	B	74	THR	0	0.008	-0.011	37.373	0.104	0.104	0.000	0.000	0.000	0.000
21	B	75	ASN	0	-0.023	-0.018	39.363	0.329	0.329	0.000	0.000	0.000	0.000
22	B	76	ALA	0	0.027	0.023	40.958	0.212	0.212	0.000	0.000	0.000	0.000
23	B	77	LEU	0	0.003	0.004	38.023	0.147	0.147	0.000	0.000	0.000	0.000
24	B	78	ASN	0	-0.016	-0.026	42.489	0.117	0.117	0.000	0.000	0.000	0.000
25	B	79	VAL	0	-0.039	-0.018	45.154	0.178	0.178	0.000	0.000	0.000	0.000
26	B	80	LEU	0	-0.027	0.001	43.226	0.150	0.150	0.000	0.000	0.000	0.000
27	B	81	TYR	0	-0.021	-0.003	43.041	0.069	0.069	0.000	0.000	0.000	0.000
28	B	82	GLY	0	0.022	0.017	47.145	0.095	0.095	0.000	0.000	0.000	0.000
29	B	83	GLY	0	-0.045	-0.035	46.938	-0.137	-0.137	0.000	0.000	0.000	0.000
30	B	84	ASN	0	-0.045	-0.020	46.399	0.033	0.033	0.000	0.000	0.000	0.000
31	B	85	ALA	0	0.002	0.022	42.722	-0.149	-0.149	0.000	0.000	0.000	0.000
32	B	86	PRO	0	-0.027	-0.003	38.006	0.019	0.019	0.000	0.000	0.000	0.000
33	B	87	LYS	1	0.878	0.907	38.852	7.961	7.961	0.000	0.000	0.000	0.000
34	B	88	ILE	0	0.013	0.006	36.311	-0.203	-0.203	0.000	0.000	0.000	0.000
35	B	89	SER	0	0.050	0.019	34.254	-0.160	-0.160	0.000	0.000	0.000	0.000
36	B	90	GLU	-1	-0.834	-0.898	33.279	-8.604	-8.604	0.000	0.000	0.000	0.000
37	B	91	VAL	0	-0.010	0.006	33.646	-0.212	-0.212	0.000	0.000	0.000	0.000
38	B	92	GLN	0	-0.049	-0.037	30.662	0.002	0.002	0.000	0.000	0.000	0.000
39	B	93	ALA	0	0.038	0.014	29.183	-0.465	-0.465	0.000	0.000	0.000	0.000
40	B	94	ASN	0	-0.021	-0.013	28.690	-0.436	-0.436	0.000	0.000	0.000	0.000
41	B	95	PHE	0	0.028	0.018	28.614	-0.294	-0.294	0.000	0.000	0.000	0.000
42	B	96	ILE	0	0.039	0.019	22.343	-0.382	-0.382	0.000	0.000	0.000	0.000
43	B	97	SER	0	-0.062	0.001	23.904	-0.584	-0.584	0.000	0.000	0.000	0.000
44	B	98	ARG	1	0.814	0.879	24.578	9.827	9.827	0.000	0.000	0.000	0.000
45	B	99	PHE	0	0.027	0.015	18.852	-0.501	-0.501	0.000	0.000	0.000	0.000
46	B	100	SER	0	-0.035	-0.047	19.802	-0.652	-0.652	0.000	0.000	0.000	0.000
47	B	101	SER	0	-0.013	0.006	19.620	-0.933	-0.933	0.000	0.000	0.000	0.000
48	B	102	ALA	0	0.075	0.046	20.831	-0.540	-0.540	0.000	0.000	0.000	0.000
49	B	103	PHE	0	0.017	-0.004	13.381	-0.786	-0.786	0.000	0.000	0.000	0.000
50	B	104	SER	0	-0.066	-0.047	16.174	-1.189	-1.189	0.000	0.000	0.000	0.000
51	B	105	ALA	0	0.035	0.019	16.716	-0.777	-0.777	0.000	0.000	0.000	0.000
52	B	106	LEU	0	0.018	0.008	15.448	-0.491	-0.491	0.000	0.000	0.000	0.000
53	B	107	SER	0	-0.001	-0.021	12.196	-1.571	-1.571	0.000	0.000	0.000	0.000
54	B	108	GLU	-1	-0.976	-0.982	13.074	-21.331	-21.331	0.000	0.000	0.000	0.000
55	B	109	VAL	0	-0.048	-0.030	15.092	-0.135	-0.135	0.000	0.000	0.000	0.000
56	B	110	LEU	0	-0.004	0.010	11.905	-0.265	-0.265	0.000	0.000	0.000	0.000
57	B	111	ASP	-1	-0.786	-0.850	9.021	-32.121	-32.121	0.000	0.000	0.000	0.000
58	B	112	ASN	0	-0.059	-0.017	11.464	0.194	0.194	0.000	0.000	0.000	0.000
59	B	113	GLN	0	-0.048	-0.034	12.161	2.784	2.784	0.000	0.000	0.000	0.000
60	B	114	LYS	1	0.900	0.929	13.631	13.934	13.934	0.000	0.000	0.000	0.000
61	B	115	GLU	-1	-0.960	-0.962	8.769	-28.977	-28.977	0.000	0.000	0.000	0.000
62	B	116	ARG	1	0.826	0.896	8.087	27.440	27.440	0.000	0.000	0.000	0.000
63	B	117	GLU	-1	-0.731	-0.813	8.212	-29.211	-29.211	0.000	0.000	0.000	0.000
64	B	118	LYS	1	0.849	0.910	3.897	42.603	42.800	0.000	-0.020	-0.177	0.000
65	B	119	LEU	0	0.070	0.034	6.994	-4.088	-4.088	0.000	0.000	0.000	0.000
66	B	120	THR	0	-0.056	-0.027	8.290	-2.116	-2.116	0.000	0.000	0.000	0.000
67	B	121	ILE	0	0.005	0.008	10.252	0.743	0.743	0.000	0.000	0.000	0.000
68	B	122	GLU	-1	-0.806	-0.872	12.108	-23.083	-23.083	0.000	0.000	0.000	0.000
69	B	123	GLN	0	0.054	0.028	15.104	0.220	0.220	0.000	0.000	0.000	0.000
70	B	124	SER	0	-0.001	-0.019	16.254	-0.387	-0.387	0.000	0.000	0.000	0.000
71	B	125	VAL	0	-0.028	-0.004	17.323	-0.326	-0.326	0.000	0.000	0.000	0.000
72	B	126	LYS	1	0.813	0.884	14.154	21.105	21.105	0.000	0.000	0.000	0.000
73	B	127	GLY	0	0.047	0.030	19.758	0.552	0.552	0.000	0.000	0.000	0.000
74	B	128	GLN	0	-0.097	-0.050	22.323	0.885	0.885	0.000	0.000	0.000	0.000
75	B	129	ALA	0	-0.011	-0.015	22.465	-0.522	-0.522	0.000	0.000	0.000	0.000
76	B	130	LEU	0	0.009	0.022	22.552	-0.293	-0.293	0.000	0.000	0.000	0.000
77	B	131	PRO	0	-0.013	-0.004	20.372	0.492	0.492	0.000	0.000	0.000	0.000
78	B	132	LEU	0	0.027	0.009	17.743	-0.136	-0.136	0.000	0.000	0.000	0.000
79	B	133	SER	0	-0.027	-0.013	13.081	0.769	0.769	0.000	0.000	0.000	0.000
80	B	134	VAL	0	0.006	0.008	12.618	-0.072	-0.072	0.000	0.000	0.000	0.000
81	B	135	SER	0	-0.016	-0.014	7.810	0.050	0.050	0.000	0.000	0.000	0.000
82	B	136	TYR	0	0.004	-0.035	8.087	-0.455	-0.455	0.000	0.000	0.000	0.000
83	B	137	VAL	0	-0.043	-0.014	2.176	-7.980	-8.567	4.660	-1.162	-2.910	-0.008
84	B	138	SER	0	0.039	0.032	4.309	5.663	5.913	-0.001	-0.035	-0.214	0.000
85	B	139	THR	0	0.018	-0.005	2.540	-11.064	-9.122	1.479	-1.812	-1.609	-0.018
86	B	140	THR	0	-0.004	-0.014	3.468	-0.373	0.382	0.013	-0.445	-0.323	-0.003
87	B	141	ALA	0	0.058	0.026	5.590	-1.307	-1.307	0.000	0.000	0.000	0.000
88	B	142	GLU	-1	-0.768	-0.867	7.850	-19.219	-19.219	0.000	0.000	0.000	0.000
89	B	143	GLY	0	0.010	0.012	8.680	0.793	0.793	0.000	0.000	0.000	0.000
90	B	144	ALA	0	0.015	-0.009	6.459	0.239	0.239	0.000	0.000	0.000	0.000
91	B	145	GLN	0	-0.082	-0.057	8.487	1.476	1.476	0.000	0.000	0.000	0.000
92	B	146	ARG	1	0.832	0.888	11.922	19.457	19.457	0.000	0.000	0.000	0.000
93	B	147	ARG	1	0.856	0.912	9.933	21.397	21.397	0.000	0.000	0.000	0.000
94	B	148	LEU	0	-0.015	0.002	11.000	0.800	0.800	0.000	0.000	0.000	0.000
95	B	149	ALA	0	-0.021	-0.014	13.182	1.173	1.173	0.000	0.000	0.000	0.000
96	B	150	GLU	-1	-0.838	-0.882	15.885	-16.523	-16.523	0.000	0.000	0.000	0.000
97	B	151	TYR	0	0.007	-0.035	12.060	1.227	1.227	0.000	0.000	0.000	0.000
98	B	152	ILE	0	-0.050	-0.020	15.355	0.635	0.635	0.000	0.000	0.000	0.000
99	B	153	GLN	0	-0.081	-0.046	18.369	0.537	0.537	0.000	0.000	0.000	0.000
100	B	154	GLN	0	-0.006	-0.006	19.660	-0.096	-0.096	0.000	0.000	0.000	0.000
101	B	155	VAL	0	0.018	0.005	18.548	0.595	0.595	0.000	0.000	0.000	0.000
102	B	156	ASP	-1	-0.805	-0.912	21.586	-11.979	-11.979	0.000	0.000	0.000	0.000
103	B	157	GLU	-1	-0.864	-0.923	24.096	-12.071	-12.071	0.000	0.000	0.000	0.000
104	B	158	GLU	-1	-0.949	-0.968	23.125	-13.317	-13.317	0.000	0.000	0.000	0.000
105	B	159	VAL	0	0.018	0.007	24.506	0.524	0.524	0.000	0.000	0.000	0.000
106	B	160	ALA	0	0.018	0.013	27.218	0.520	0.520	0.000	0.000	0.000	0.000
107	B	161	LYS	1	0.965	0.982	29.488	10.458	10.458	0.000	0.000	0.000	0.000
108	B	162	GLU	-1	-0.902	-0.943	29.685	-10.550	-10.550	0.000	0.000	0.000	0.000
109	B	163	LEU	0	0.039	0.021	30.714	0.425	0.425	0.000	0.000	0.000	0.000
110	B	164	GLU	-1	-0.804	-0.889	33.019	-8.946	-8.946	0.000	0.000	0.000	0.000
111	B	165	VAL	0	-0.073	-0.028	34.977	0.364	0.364	0.000	0.000	0.000	0.000
112	B	166	ASP	-1	-0.781	-0.870	34.639	-9.048	-9.048	0.000	0.000	0.000	0.000
113	B	167	LEU	0	-0.030	-0.008	37.420	0.319	0.319	0.000	0.000	0.000	0.000
114	B	168	LYS	1	0.788	0.871	37.512	8.865	8.865	0.000	0.000	0.000	0.000
115	B	169	ASP	-1	-0.902	-0.935	40.591	-7.352	-7.352	0.000	0.000	0.000	0.000
116	B	170	ASN	0	0.017	-0.019	40.325	0.384	0.384	0.000	0.000	0.000	0.000
117	B	171	ILE	0	-0.013	0.004	43.076	0.208	0.208	0.000	0.000	0.000	0.000
118	B	172	THR	0	-0.026	-0.001	45.147	0.274	0.274	0.000	0.000	0.000	0.000
119	B	173	LEU	0	-0.057	-0.022	44.534	0.231	0.231	0.000	0.000	0.000	0.000
120	B	174	GLN	0	0.026	-0.003	47.008	0.081	0.081	0.000	0.000	0.000	0.000
121	B	175	THR	0	-0.031	-0.038	48.814	0.173	0.173	0.000	0.000	0.000	0.000
122	B	176	LYS	1	0.865	0.931	48.478	6.807	6.807	0.000	0.000	0.000	0.000
123	B	177	THR	0	-0.045	-0.025	52.361	-0.011	-0.011	0.000	0.000	0.000	0.000
124	B	178	LEU	0	-0.034	-0.002	51.888	0.087	0.087	0.000	0.000	0.000	0.000
125	B	179	GLN	0	0.022	0.018	55.190	0.065	0.065	0.000	0.000	0.000	0.000
126	B	180	GLU	-1	-0.779	-0.893	55.735	-5.798	-5.798	0.000	0.000	0.000	0.000
127	B	181	SER	0	-0.084	-0.047	58.657	0.118	0.118	0.000	0.000	0.000	0.000
128	B	182	LEU	0	-0.048	-0.035	60.279	0.095	0.095	0.000	0.000	0.000	0.000
129	B	183	GLU	-1	-0.886	-0.947	61.362	-5.096	-5.096	0.000	0.000	0.000	0.000
130	B	184	THR	0	-0.099	-0.053	61.813	0.051	0.051	0.000	0.000	0.000	0.000
131	B	185	GLN	0	-0.156	-0.073	64.400	-0.014	-0.014	0.000	0.000	0.000	0.000
132	B	186	GLU	-1	-0.890	-0.926	66.689	-4.647	-4.647	0.000	0.000	0.000	0.000
133	B	251	SER	0	0.037	0.011	66.879	0.035	0.035	0.000	0.000	0.000	0.000
134	B	252	PRO	0	0.008	-0.003	66.471	-0.065	-0.065	0.000	0.000	0.000	0.000
135	B	253	ALA	0	0.051	0.017	61.910	-0.048	-0.048	0.000	0.000	0.000	0.000
136	B	254	TYR	0	0.011	0.003	61.511	-0.067	-0.067	0.000	0.000	0.000	0.000
137	B	255	TYR	0	0.034	0.021	61.933	-0.051	-0.051	0.000	0.000	0.000	0.000
138	B	256	GLN	0	0.013	-0.003	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	257	THR	0	0.032	0.013	56.629	-0.089	-0.089	0.000	0.000	0.000	0.000
140	B	258	LYS	1	0.866	0.935	57.030	5.166	5.166	0.000	0.000	0.000	0.000
141	B	259	GLN	0	-0.035	-0.005	56.969	-0.022	-0.022	0.000	0.000	0.000	0.000
142	B	260	THR	0	0.080	0.034	52.585	-0.054	-0.054	0.000	0.000	0.000	0.000
143	B	261	LEU	0	0.004	0.017	52.367	-0.139	-0.139	0.000	0.000	0.000	0.000
144	B	262	LEU	0	0.003	0.007	53.531	-0.060	-0.060	0.000	0.000	0.000	0.000
145	B	263	ASP	-1	-0.820	-0.916	50.463	-6.321	-6.321	0.000	0.000	0.000	0.000
146	B	264	ILE	0	-0.038	-0.018	47.909	-0.152	-0.152	0.000	0.000	0.000	0.000
147	B	265	LYS	1	0.801	0.892	49.310	6.366	6.366	0.000	0.000	0.000	0.000
148	B	266	ASN	0	-0.059	-0.008	49.638	-0.151	-0.151	0.000	0.000	0.000	0.000
149	B	267	LEU	0	0.049	0.025	44.408	-0.089	-0.089	0.000	0.000	0.000	0.000
150	B	268	LYS	1	0.849	0.915	44.041	6.804	6.804	0.000	0.000	0.000	0.000
151	B	269	VAL	0	0.023	0.022	38.168	-0.098	-0.098	0.000	0.000	0.000	0.000
152	B	270	THR	0	0.004	-0.009	38.368	-0.082	-0.082	0.000	0.000	0.000	0.000
153	B	271	ALA	0	0.041	0.021	34.643	-0.095	-0.095	0.000	0.000	0.000	0.000
154	B	272	ASP	-1	-0.935	-0.958	32.650	-10.000	-10.000	0.000	0.000	0.000	0.000
155	B	273	THR	0	-0.097	-0.050	34.259	0.003	0.003	0.000	0.000	0.000	0.000
156	B	274	VAL	0	-0.019	0.003	31.806	0.108	0.108	0.000	0.000	0.000	0.000
157	B	275	HIS	0	-0.008	-0.001	27.270	0.031	0.031	0.000	0.000	0.000	0.000
158	B	276	VAL	0	-0.022	-0.023	24.945	0.241	0.241	0.000	0.000	0.000	0.000
159	B	277	TYR	0	-0.038	-0.019	21.229	-0.604	-0.604	0.000	0.000	0.000	0.000
160	B	278	ARG	1	0.884	0.950	23.676	12.012	12.012	0.000	0.000	0.000	0.000
161	B	279	TYR	0	0.043	0.017	17.928	-0.776	-0.776	0.000	0.000	0.000	0.000
162	B	280	VAL	0	-0.027	-0.003	20.937	0.744	0.744	0.000	0.000	0.000	0.000
163	B	281	MET	0	-0.067	-0.032	16.463	0.120	0.120	0.000	0.000	0.000	0.000
164	B	282	LYS	1	0.964	0.969	18.044	13.547	13.547	0.000	0.000	0.000	0.000
165	B	283	PRO	0	0.012	0.014	14.385	-0.346	-0.346	0.000	0.000	0.000	0.000
166	B	284	THR	0	0.033	0.031	11.867	0.352	0.352	0.000	0.000	0.000	0.000
167	B	285	LEU	0	0.043	0.040	11.491	-1.962	-1.962	0.000	0.000	0.000	0.000
168	B	286	PRO	0	-0.054	-0.007	7.583	1.360	1.360	0.000	0.000	0.000	0.000
169	B	287	VAL	0	0.011	-0.004	9.554	0.147	0.147	0.000	0.000	0.000	0.000
170	B	288	ARG	1	0.924	0.961	9.688	26.133	26.133	0.000	0.000	0.000	0.000
171	B	289	ARG	1	0.872	0.922	1.803	16.523	9.598	18.256	-5.926	-5.406	0.047
172	B	290	ASP	-1	-0.745	-0.870	1.667	-119.409	-125.022	23.571	-9.673	-8.285	-0.107
173	B	291	SER	0	0.007	-0.002	4.168	8.875	9.269	0.000	-0.075	-0.319	0.000
174	B	292	PRO	0	-0.022	0.002	4.071	-9.843	-9.442	0.002	-0.087	-0.315	0.000

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