FMO DATABASE

FMODB ID: Z6VQN

Calculation Name: 2RF4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RF4

Chain ID: A

ChEMBL ID:

UniProt ID: P50106

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1611228.671786
FMO2-HF: Nuclear repulsion	1543332.481323
FMO2-HF: Total energy	-67896.190463
FMO2-MP2: Total energy	-68095.995037

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:22:LYS)

Summations of interaction energy for fragment #1(A:22: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.
-34.901	-28.108	-0.082	-3.699	-3.013	-0.011

Interaction energy analysis for fragmet #1(A:22:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.952

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	24	VAL	0	0.063	0.109	3.782	-5.647	0.861	-0.079	-3.657	-2.772	-0.011
4	A	25	THR	0	-0.027	-0.046	6.714	-0.894	-0.894	0.000	0.000	0.000	0.000
5	A	26	ASN	0	-0.008	-0.016	8.340	-0.339	-0.339	0.000	0.000	0.000	0.000
6	A	27	PRO	0	-0.037	-0.008	10.969	0.774	0.774	0.000	0.000	0.000	0.000
7	A	28	ILE	0	0.062	0.009	14.608	0.418	0.418	0.000	0.000	0.000	0.000
8	A	29	ASP	-1	-0.975	-0.990	16.697	-14.747	-14.747	0.000	0.000	0.000	0.000
9	A	30	GLU	-1	-0.757	-0.899	20.033	-11.355	-11.355	0.000	0.000	0.000	0.000
10	A	31	LYS	1	0.786	0.941	23.611	10.011	10.011	0.000	0.000	0.000	0.000
11	A	32	ASN	0	0.040	-0.016	22.127	0.595	0.595	0.000	0.000	0.000	0.000
12	A	33	GLY	0	-0.043	-0.027	21.316	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	34	THR	0	-0.009	-0.014	17.158	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	35	SER	0	0.043	0.016	13.095	0.434	0.434	0.000	0.000	0.000	0.000
15	A	36	ASN	0	0.025	0.034	13.871	-1.084	-1.084	0.000	0.000	0.000	0.000
16	A	37	CYS	0	-0.003	-0.010	10.833	-1.231	-1.231	0.000	0.000	0.000	0.000
17	A	38	ILE	0	-0.044	-0.009	11.071	-1.435	-1.435	0.000	0.000	0.000	0.000
18	A	39	VAL	0	0.005	0.019	9.118	0.729	0.729	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.883	0.957	12.515	17.717	17.717	0.000	0.000	0.000	0.000
20	A	41	VAL	0	-0.011	-0.024	9.092	-0.915	-0.915	0.000	0.000	0.000	0.000
21	A	42	PRO	0	-0.018	-0.007	12.252	0.660	0.660	0.000	0.000	0.000	0.000
22	A	43	ILE	0	-0.047	-0.021	10.363	-2.316	-2.316	0.000	0.000	0.000	0.000
23	A	44	ALA	0	0.065	0.043	12.724	1.695	1.695	0.000	0.000	0.000	0.000
24	A	45	LEU	0	-0.077	-0.051	13.653	-1.446	-1.446	0.000	0.000	0.000	0.000
25	A	46	TYR	0	0.014	0.009	15.665	1.248	1.248	0.000	0.000	0.000	0.000
26	A	47	VAL	0	-0.025	-0.017	18.057	-0.464	-0.464	0.000	0.000	0.000	0.000
27	A	48	SER	0	0.023	-0.009	20.197	0.617	0.617	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.044	0.002	23.071	0.079	0.079	0.000	0.000	0.000	0.000
29	A	50	ALA	0	0.025	0.010	25.838	0.218	0.218	0.000	0.000	0.000	0.000
30	A	51	PRO	0	0.039	0.012	28.804	0.061	0.061	0.000	0.000	0.000	0.000
31	A	52	MET	0	-0.013	-0.026	32.294	0.139	0.139	0.000	0.000	0.000	0.000
32	A	53	TYR	0	0.001	0.016	28.632	0.141	0.141	0.000	0.000	0.000	0.000
33	A	54	LEU	0	0.074	0.049	30.599	-0.262	-0.262	0.000	0.000	0.000	0.000
34	A	55	GLU	-1	-0.976	-0.974	32.501	-8.188	-8.188	0.000	0.000	0.000	0.000
35	A	56	ASN	0	-0.018	-0.026	31.553	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	57	PRO	0	0.081	0.036	26.875	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	58	LEU	0	0.003	0.013	25.835	-0.520	-0.520	0.000	0.000	0.000	0.000
38	A	59	GLN	0	0.066	0.005	26.261	-0.570	-0.570	0.000	0.000	0.000	0.000
39	A	60	GLY	0	-0.012	-0.001	27.250	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.029	0.003	21.064	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	62	MET	0	0.046	0.025	22.140	-0.544	-0.544	0.000	0.000	0.000	0.000
42	A	63	LYS	1	0.838	0.914	23.956	10.477	10.477	0.000	0.000	0.000	0.000
43	A	64	GLN	0	-0.037	-0.021	19.383	0.465	0.465	0.000	0.000	0.000	0.000
44	A	65	HIS	0	0.027	-0.003	16.675	-0.965	-0.965	0.000	0.000	0.000	0.000
45	A	66	LEU	0	0.009	0.010	19.591	-0.389	-0.389	0.000	0.000	0.000	0.000
46	A	67	ASN	0	0.017	0.025	20.444	-0.582	-0.582	0.000	0.000	0.000	0.000
47	A	68	PRO	0	-0.102	-0.050	19.699	-0.313	-0.313	0.000	0.000	0.000	0.000
48	A	69	LEU	0	0.008	-0.003	14.063	-0.628	-0.628	0.000	0.000	0.000	0.000
49	A	70	VAL	0	0.041	0.030	16.170	-0.487	-0.487	0.000	0.000	0.000	0.000
50	A	71	MET	0	-0.030	-0.015	16.942	0.256	0.256	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.847	0.944	15.532	14.297	14.297	0.000	0.000	0.000	0.000
52	A	73	TYR	0	0.020	0.006	5.498	-1.107	-1.107	0.000	0.000	0.000	0.000
53	A	74	ASN	0	0.018	0.013	9.508	-1.795	-1.795	0.000	0.000	0.000	0.000
54	A	75	ASN	0	0.037	0.000	6.589	-1.806	-1.806	0.000	0.000	0.000	0.000
55	A	76	LYS	1	0.908	0.965	5.522	22.152	22.152	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.010	-0.004	5.257	-6.688	-6.688	0.000	0.000	0.000	0.000
57	A	78	GLY	0	-0.008	-0.005	4.011	0.407	0.506	-0.001	-0.020	-0.079	0.000
58	A	79	GLY	0	0.053	0.013	5.073	-0.240	-0.248	-0.001	-0.002	0.011	0.000
59	A	80	VAL	0	-0.046	-0.021	8.229	0.764	0.764	0.000	0.000	0.000	0.000
60	A	81	VAL	0	0.016	0.020	11.956	-0.516	-0.516	0.000	0.000	0.000	0.000
61	A	82	LEU	0	0.007	-0.003	13.905	1.294	1.294	0.000	0.000	0.000	0.000
62	A	83	GLY	0	0.019	0.009	16.847	1.119	1.119	0.000	0.000	0.000	0.000
63	A	84	TYR	0	-0.024	-0.019	17.417	-0.792	-0.792	0.000	0.000	0.000	0.000
64	A	85	GLU	-1	-0.856	-0.947	19.005	-13.844	-13.844	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.014	-0.012	20.245	-0.603	-0.603	0.000	0.000	0.000	0.000
66	A	87	LEU	0	-0.045	-0.010	20.407	-0.189	-0.189	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.962	0.989	21.569	13.375	13.375	0.000	0.000	0.000	0.000
68	A	89	ILE	0	0.037	-0.003	22.328	-0.486	-0.486	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.001	-0.018	24.402	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.886	-0.903	20.580	-14.967	-14.967	0.000	0.000	0.000	0.000
71	A	92	ALA	0	-0.038	-0.065	23.460	-0.290	-0.290	0.000	0.000	0.000	0.000
72	A	93	ASP	-1	-0.952	-0.982	26.259	-9.918	-9.918	0.000	0.000	0.000	0.000
73	A	94	PRO	0	-0.021	0.020	29.754	0.007	0.007	0.000	0.000	0.000	0.000
74	A	112	PRO	0	0.012	-0.022	34.430	0.068	0.068	0.000	0.000	0.000	0.000
75	A	113	PHE	0	-0.030	-0.043	30.027	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	114	GLY	0	-0.004	0.030	28.355	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	115	PHE	0	-0.018	0.013	22.733	-0.167	-0.167	0.000	0.000	0.000	0.000
78	A	116	THR	0	0.034	0.007	22.962	0.607	0.607	0.000	0.000	0.000	0.000
79	A	117	TRP	0	-0.002	0.023	15.632	-1.108	-1.108	0.000	0.000	0.000	0.000
80	A	118	CYS	0	-0.086	-0.021	19.205	0.567	0.567	0.000	0.000	0.000	0.000
81	A	119	HIS	0	0.083	0.047	15.170	-1.211	-1.211	0.000	0.000	0.000	0.000
82	A	120	VAL	0	-0.024	-0.016	16.167	1.050	1.050	0.000	0.000	0.000	0.000
83	A	121	ASN	0	-0.008	-0.003	15.582	-2.014	-2.014	0.000	0.000	0.000	0.000
84	A	122	LEU	0	0.013	0.012	12.138	1.286	1.286	0.000	0.000	0.000	0.000
85	A	123	TYR	0	0.022	0.019	14.461	-0.822	-0.822	0.000	0.000	0.000	0.000
86	A	124	VAL	0	-0.033	-0.031	9.005	0.426	0.426	0.000	0.000	0.000	0.000
87	A	125	TRP	0	0.041	0.047	11.438	-0.511	-0.511	0.000	0.000	0.000	0.000
88	A	126	GLN	0	0.000	-0.016	6.011	-4.410	-4.410	0.000	0.000	0.000	0.000
89	A	127	PRO	0	-0.015	0.014	7.744	-0.890	-0.890	0.000	0.000	0.000	0.000
90	A	128	GLN	0	-0.021	-0.050	4.089	0.336	0.530	-0.001	-0.020	-0.173	0.000
91	A	129	VAL	0	0.006	-0.017	6.691	2.159	2.159	0.000	0.000	0.000	0.000
92	A	130	GLY	0	-0.022	-0.004	8.793	-0.797	-0.797	0.000	0.000	0.000	0.000
93	A	131	ASP	-1	-0.790	-0.879	9.057	-22.153	-22.153	0.000	0.000	0.000	0.000
94	A	132	VAL	0	0.006	0.011	12.199	0.872	0.872	0.000	0.000	0.000	0.000
95	A	133	LEU	0	-0.010	-0.003	12.443	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.880	-0.961	16.614	-11.057	-11.057	0.000	0.000	0.000	0.000
97	A	135	GLY	0	-0.045	-0.030	19.633	-0.447	-0.447	0.000	0.000	0.000	0.000
98	A	136	TYR	0	0.026	0.023	21.498	0.377	0.377	0.000	0.000	0.000	0.000
99	A	137	ILE	0	0.005	0.007	24.151	-0.373	-0.373	0.000	0.000	0.000	0.000
100	A	138	PHE	0	-0.036	-0.006	24.249	0.191	0.191	0.000	0.000	0.000	0.000
101	A	139	ILE	0	0.000	-0.015	24.978	0.332	0.332	0.000	0.000	0.000	0.000
102	A	140	GLN	0	-0.003	0.001	27.126	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	141	SER	0	0.000	-0.009	28.909	0.213	0.213	0.000	0.000	0.000	0.000
104	A	142	ALA	0	0.005	0.014	29.463	-0.179	-0.179	0.000	0.000	0.000	0.000
105	A	143	SER	0	-0.164	-0.081	28.257	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	144	HIS	0	-0.020	-0.025	22.505	-0.393	-0.393	0.000	0.000	0.000	0.000
107	A	145	ILE	0	0.057	0.047	24.690	0.216	0.216	0.000	0.000	0.000	0.000
108	A	146	GLY	0	0.023	0.011	22.689	-0.450	-0.450	0.000	0.000	0.000	0.000
109	A	147	LEU	0	-0.036	-0.027	20.415	0.295	0.295	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.003	0.020	20.641	-0.443	-0.443	0.000	0.000	0.000	0.000
111	A	149	ILE	0	-0.002	-0.009	15.279	0.202	0.202	0.000	0.000	0.000	0.000
112	A	150	HIS	0	-0.031	-0.022	16.418	0.259	0.259	0.000	0.000	0.000	0.000
113	A	151	ASP	-1	-0.950	-0.985	20.736	-10.689	-10.689	0.000	0.000	0.000	0.000
114	A	152	ALA	0	0.003	0.013	20.044	0.182	0.182	0.000	0.000	0.000	0.000
115	A	153	PHE	0	-0.033	-0.012	15.592	-0.523	-0.523	0.000	0.000	0.000	0.000
116	A	154	ASN	0	0.004	-0.009	17.601	0.084	0.084	0.000	0.000	0.000	0.000
117	A	155	ALA	0	0.036	0.037	16.598	-0.745	-0.745	0.000	0.000	0.000	0.000
118	A	156	SER	0	-0.032	0.001	17.917	0.716	0.716	0.000	0.000	0.000	0.000
119	A	157	ILE	0	0.049	0.035	18.718	-0.530	-0.530	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.947	0.958	19.217	12.916	12.916	0.000	0.000	0.000	0.000
121	A	159	LYS	1	1.026	0.998	22.788	8.795	8.795	0.000	0.000	0.000	0.000
122	A	160	ASN	0	-0.054	-0.026	23.330	0.092	0.092	0.000	0.000	0.000	0.000
123	A	161	ASN	0	-0.017	-0.017	20.055	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	162	ILE	0	0.018	0.042	23.228	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	163	PRO	0	0.032	0.003	26.115	0.076	0.076	0.000	0.000	0.000	0.000
126	A	164	VAL	0	-0.026	0.004	28.547	0.102	0.102	0.000	0.000	0.000	0.000
127	A	165	ASP	-1	-0.865	-0.925	31.189	-8.288	-8.288	0.000	0.000	0.000	0.000
128	A	166	TRP	0	-0.013	-0.004	27.614	0.019	0.019	0.000	0.000	0.000	0.000
129	A	167	THR	0	-0.040	-0.023	32.972	0.045	0.045	0.000	0.000	0.000	0.000
130	A	168	PHE	0	-0.019	-0.025	32.990	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	169	VAL	0	0.049	0.039	35.208	0.110	0.110	0.000	0.000	0.000	0.000
132	A	170	HIS	0	0.012	-0.014	37.252	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	171	ASN	0	0.065	0.023	39.474	0.045	0.045	0.000	0.000	0.000	0.000
134	A	172	ASP	-1	-0.856	-0.918	41.786	-6.396	-6.396	0.000	0.000	0.000	0.000
135	A	210	GLY	0	-0.093	-0.061	40.686	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	211	ASN	0	0.033	0.033	41.028	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	212	ARG	1	0.921	0.942	40.737	6.436	6.436	0.000	0.000	0.000	0.000
138	A	213	SER	0	-0.065	-0.060	37.115	0.078	0.078	0.000	0.000	0.000	0.000
139	A	214	LEU	0	0.018	0.033	37.023	-0.182	-0.182	0.000	0.000	0.000	0.000
140	A	215	GLY	0	-0.005	0.000	36.003	0.077	0.077	0.000	0.000	0.000	0.000
141	A	216	HIS	0	-0.060	-0.039	33.721	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	217	TRP	0	-0.026	-0.008	28.701	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	218	VAL	0	0.092	0.071	32.752	-0.182	-0.182	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.864	-0.944	32.735	-8.050	-8.050	0.000	0.000	0.000	0.000
145	A	220	SER	0	0.003	0.006	34.174	0.238	0.238	0.000	0.000	0.000	0.000
146	A	221	ASN	0	-0.092	-0.044	36.408	0.325	0.325	0.000	0.000	0.000	0.000
147	A	222	GLY	0	-0.016	-0.009	37.194	0.195	0.195	0.000	0.000	0.000	0.000
148	A	223	GLU	-1	-0.904	-0.938	35.644	-7.223	-7.223	0.000	0.000	0.000	0.000
149	A	224	PRO	0	-0.071	-0.062	35.177	-0.189	-0.189	0.000	0.000	0.000	0.000
150	A	225	ILE	0	-0.083	-0.036	29.484	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	226	ASP	-1	-0.821	-0.918	29.311	-9.307	-9.307	0.000	0.000	0.000	0.000
152	A	227	GLY	0	0.062	0.037	29.191	0.212	0.212	0.000	0.000	0.000	0.000
153	A	228	LYS	1	0.800	0.908	23.423	10.907	10.907	0.000	0.000	0.000	0.000
154	A	229	LEU	0	0.019	0.008	23.408	0.075	0.075	0.000	0.000	0.000	0.000
155	A	230	ARG	1	0.944	1.002	21.064	11.471	11.471	0.000	0.000	0.000	0.000
156	A	231	PHE	0	-0.020	-0.016	15.653	0.140	0.140	0.000	0.000	0.000	0.000
157	A	232	THR	0	0.032	0.020	15.593	-0.336	-0.336	0.000	0.000	0.000	0.000
158	A	233	VAL	0	-0.023	-0.022	10.160	0.500	0.500	0.000	0.000	0.000	0.000
159	A	234	ARG	1	0.929	0.976	12.786	13.142	13.142	0.000	0.000	0.000	0.000
160	A	235	ASN	0	-0.040	-0.042	10.132	-0.924	-0.924	0.000	0.000	0.000	0.000
161	A	236	VAL	0	0.013	0.027	7.591	0.894	0.894	0.000	0.000	0.000	0.000
162	A	237	HIS	0	-0.010	-0.002	9.129	-1.363	-1.363	0.000	0.000	0.000	0.000
163	A	238	THR	0	0.004	0.001	8.058	1.037	1.037	0.000	0.000	0.000	0.000
164	A	239	THR	0	-0.014	-0.023	10.997	0.240	0.240	0.000	0.000	0.000	0.000
165	A	240	GLY	0	0.010	0.021	14.393	0.870	0.870	0.000	0.000	0.000	0.000
166	A	241	ARG	1	0.875	0.941	16.825	12.643	12.643	0.000	0.000	0.000	0.000
167	A	242	VAL	0	0.033	0.015	16.145	-0.718	-0.718	0.000	0.000	0.000	0.000
168	A	243	VAL	0	0.003	0.021	10.756	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	244	SER	0	-0.018	-0.014	13.383	0.749	0.749	0.000	0.000	0.000	0.000
170	A	245	VAL	0	0.007	0.001	11.778	-0.910	-0.910	0.000	0.000	0.000	0.000
171	A	246	ASP	-1	-0.907	-0.960	13.370	-13.120	-13.120	0.000	0.000	0.000	0.000
172	A	247	GLY	0	0.028	-0.007	14.653	-0.648	-0.648	0.000	0.000	0.000	0.000
173	A	248	THR	0	-0.050	-0.036	16.701	0.700	0.700	0.000	0.000	0.000	0.000
174	A	249	LEU	0	0.028	0.016	19.376	-0.324	-0.324	0.000	0.000	0.000	0.000
175	A	250	ILE	0	-0.011	0.001	20.087	0.481	0.481	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)