FMO DATABASE

FMODB ID: 828VY

Calculation Name: 2JA9-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q08285

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1781480.345511
FMO2-HF: Nuclear repulsion	1711931.876623
FMO2-HF: Total energy	-69548.468888
FMO2-MP2: Total energy	-69748.109815

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:62:LYS )

Summations of interaction energy for fragment #1(A:62: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.
-49.38	-45.904	1.879	-1.534	-3.823	-0.004

Interaction energy analysis for fragmet #1(A:62:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.974

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	64	TYR	0	-0.051	-0.075	3.752	-2.965	-1.348	-0.001	-0.669	-0.947	0.002
4	A	65	ILE	0	-0.002	0.007	5.306	3.182	3.182	0.000	0.000	0.000	0.000
5	A	66	PRO	0	-0.001	-0.004	7.815	-0.644	-0.644	0.000	0.000	0.000	0.000
6	A	67	SER	0	-0.021	0.011	10.408	0.869	0.869	0.000	0.000	0.000	0.000
7	A	68	VAL	0	0.059	0.006	12.244	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	69	ASN	0	-0.045	-0.037	15.143	0.057	0.057	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.839	-0.875	10.320	-26.338	-26.338	0.000	0.000	0.000	0.000
10	A	71	PHE	0	0.025	0.018	13.582	1.138	1.138	0.000	0.000	0.000	0.000
11	A	72	VAL	0	-0.046	-0.018	11.756	-2.159	-2.159	0.000	0.000	0.000	0.000
12	A	73	ILE	0	0.018	0.008	13.802	1.323	1.323	0.000	0.000	0.000	0.000
13	A	74	GLY	0	0.000	0.001	14.628	-1.271	-1.271	0.000	0.000	0.000	0.000
14	A	75	VAL	0	-0.021	0.007	16.873	0.524	0.524	0.000	0.000	0.000	0.000
15	A	76	ILE	0	0.002	0.008	19.679	-0.213	-0.213	0.000	0.000	0.000	0.000
16	A	77	ILE	0	-0.012	-0.020	19.661	0.222	0.222	0.000	0.000	0.000	0.000
17	A	78	GLY	0	-0.001	-0.008	22.875	0.390	0.390	0.000	0.000	0.000	0.000
18	A	79	THR	0	-0.014	0.001	25.604	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	80	PHE	0	0.009	0.011	25.424	0.235	0.235	0.000	0.000	0.000	0.000
20	A	81	SER	0	0.007	0.005	29.828	0.081	0.081	0.000	0.000	0.000	0.000
21	A	82	ASP	-1	-0.960	-0.986	29.775	-9.529	-9.529	0.000	0.000	0.000	0.000
22	A	83	SER	0	0.039	0.019	25.485	-0.275	-0.275	0.000	0.000	0.000	0.000
23	A	84	TYR	0	-0.019	-0.007	23.951	0.312	0.312	0.000	0.000	0.000	0.000
24	A	85	LYS	1	0.931	0.983	20.413	12.754	12.754	0.000	0.000	0.000	0.000
25	A	86	VAL	0	0.021	0.009	17.511	0.093	0.093	0.000	0.000	0.000	0.000
26	A	87	SER	0	-0.018	0.001	15.785	-0.923	-0.923	0.000	0.000	0.000	0.000
27	A	88	LEU	0	0.062	0.025	11.928	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	89	GLN	0	-0.025	-0.033	8.429	-0.756	-0.756	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.051	0.041	11.878	1.582	1.582	0.000	0.000	0.000	0.000
30	A	91	PHE	0	-0.027	-0.023	11.304	-1.618	-1.618	0.000	0.000	0.000	0.000
31	A	92	SER	0	-0.025	0.001	10.023	-1.427	-1.427	0.000	0.000	0.000	0.000
32	A	93	SER	0	0.026	0.011	12.179	0.929	0.929	0.000	0.000	0.000	0.000
33	A	94	SER	0	-0.076	-0.023	14.136	-0.591	-0.591	0.000	0.000	0.000	0.000
34	A	95	VAL	0	-0.012	-0.004	14.742	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	96	SER	0	0.029	0.026	17.668	0.578	0.578	0.000	0.000	0.000	0.000
36	A	97	LEU	0	0.035	0.024	21.127	-0.249	-0.249	0.000	0.000	0.000	0.000
37	A	98	SER	0	0.089	0.046	23.008	0.602	0.602	0.000	0.000	0.000	0.000
38	A	99	TYR	0	-0.061	-0.064	26.460	-0.119	-0.119	0.000	0.000	0.000	0.000
39	A	100	MET	0	-0.056	-0.037	29.308	0.393	0.393	0.000	0.000	0.000	0.000
40	A	101	ALA	0	0.022	0.038	25.024	0.079	0.079	0.000	0.000	0.000	0.000
41	A	102	PHE	0	0.026	-0.002	25.890	-0.442	-0.442	0.000	0.000	0.000	0.000
42	A	103	PRO	0	0.049	0.022	28.552	0.273	0.273	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.045	-0.017	31.356	0.138	0.138	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.016	0.052	31.602	0.307	0.307	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.010	-0.016	33.595	0.198	0.198	0.000	0.000	0.000	0.000
46	A	107	LYS	1	0.965	0.961	35.214	8.403	8.403	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.927	0.976	37.389	7.057	7.057	0.000	0.000	0.000	0.000
48	A	109	ASN	0	-0.073	-0.037	35.441	0.033	0.033	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.992	1.003	31.099	9.033	9.033	0.000	0.000	0.000	0.000
50	A	111	PRO	0	0.018	0.022	29.360	0.112	0.112	0.000	0.000	0.000	0.000
51	A	112	THR	0	-0.021	-0.023	31.512	0.150	0.150	0.000	0.000	0.000	0.000
52	A	113	LEU	0	-0.014	0.010	25.184	0.012	0.012	0.000	0.000	0.000	0.000
53	A	114	GLN	0	-0.016	-0.023	28.193	0.439	0.439	0.000	0.000	0.000	0.000
54	A	115	VAL	0	-0.020	-0.022	25.356	-0.423	-0.423	0.000	0.000	0.000	0.000
55	A	116	GLY	0	-0.017	-0.011	24.042	0.255	0.255	0.000	0.000	0.000	0.000
56	A	117	ASP	-1	-0.811	-0.882	24.268	-11.325	-11.325	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.028	-0.022	19.780	-0.647	-0.647	0.000	0.000	0.000	0.000
58	A	119	VAL	0	-0.006	-0.004	19.775	0.600	0.600	0.000	0.000	0.000	0.000
59	A	120	TYR	0	-0.014	-0.026	16.220	-0.977	-0.977	0.000	0.000	0.000	0.000
60	A	121	ALA	0	0.033	0.001	18.054	0.918	0.918	0.000	0.000	0.000	0.000
61	A	122	ARG	1	0.864	0.948	17.401	12.327	12.327	0.000	0.000	0.000	0.000
62	A	123	VAL	0	-0.015	-0.001	13.286	0.723	0.723	0.000	0.000	0.000	0.000
63	A	124	CYS	0	-0.066	-0.003	16.698	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	125	THR	0	0.001	-0.019	19.061	0.002	0.002	0.000	0.000	0.000	0.000
65	A	126	ALA	0	0.005	-0.017	14.141	-0.464	-0.464	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.929	-0.948	15.587	-14.217	-14.217	0.000	0.000	0.000	0.000
67	A	128	LYS	1	0.832	0.889	13.628	15.971	15.971	0.000	0.000	0.000	0.000
68	A	129	DGL	-1	-0.848	-0.916	13.250	-16.099	-16.099	0.000	0.000	0.000	0.000
69	A	130	LEU	0	-0.032	-0.004	16.966	0.829	0.829	0.000	0.000	0.000	0.000
70	A	131	GLU	-1	-0.946	-0.967	16.873	-14.247	-14.247	0.000	0.000	0.000	0.000
71	A	132	ALA	0	0.001	0.008	15.088	0.182	0.182	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.857	-0.921	17.164	-12.057	-12.057	0.000	0.000	0.000	0.000
73	A	134	ILE	0	-0.030	-0.034	16.669	-0.726	-0.726	0.000	0.000	0.000	0.000
74	A	135	GLU	-1	-0.878	-0.966	19.481	-11.439	-11.439	0.000	0.000	0.000	0.000
75	A	136	CYS	0	-0.045	-0.035	21.520	-0.647	-0.647	0.000	0.000	0.000	0.000
76	A	137	PHE	0	-0.004	-0.007	23.973	0.523	0.523	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.838	-0.906	24.598	-12.293	-12.293	0.000	0.000	0.000	0.000
78	A	139	SER	0	0.012	-0.014	24.504	0.353	0.353	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.039	-0.004	26.800	0.405	0.405	0.000	0.000	0.000	0.000
80	A	141	THR	0	-0.056	-0.046	28.824	0.434	0.434	0.000	0.000	0.000	0.000
81	A	142	GLY	0	0.024	0.024	29.665	0.377	0.377	0.000	0.000	0.000	0.000
82	A	143	ARG	1	0.916	0.947	30.041	9.674	9.674	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.818	-0.921	27.652	-11.119	-11.119	0.000	0.000	0.000	0.000
84	A	145	ALA	0	-0.039	-0.010	25.253	-0.453	-0.453	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.016	0.013	24.137	-0.527	-0.527	0.000	0.000	0.000	0.000
86	A	147	PHE	0	-0.088	-0.025	19.302	-0.522	-0.522	0.000	0.000	0.000	0.000
87	A	148	GLY	0	0.028	0.002	22.937	0.651	0.651	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.019	-0.004	23.319	-0.695	-0.695	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.035	-0.010	19.907	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.913	-0.963	24.187	-10.531	-10.531	0.000	0.000	0.000	0.000
91	A	152	ASP	-1	-0.883	-0.957	26.840	-10.545	-10.545	0.000	0.000	0.000	0.000
92	A	153	GLY	0	-0.001	-0.005	23.664	0.068	0.068	0.000	0.000	0.000	0.000
93	A	154	MET	0	-0.094	-0.045	21.119	0.143	0.143	0.000	0.000	0.000	0.000
94	A	155	ILE	0	0.027	0.008	15.581	-0.505	-0.505	0.000	0.000	0.000	0.000
95	A	156	ILE	0	-0.055	-0.016	13.373	0.306	0.306	0.000	0.000	0.000	0.000
96	A	157	ASP	-1	-0.851	-0.902	11.144	-22.739	-22.739	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.032	-0.025	8.544	-0.283	-0.283	0.000	0.000	0.000	0.000
98	A	159	ASN	0	-0.006	-0.009	3.983	-8.758	-8.584	0.000	-0.021	-0.154	0.000
99	A	160	LEU	0	0.043	-0.004	2.133	-1.986	-1.154	1.850	-0.588	-2.094	-0.004
100	A	161	ASN	0	-0.044	-0.019	2.943	3.891	4.645	0.030	-0.239	-0.545	-0.002
101	A	162	PHE	0	0.039	0.020	4.511	6.896	6.995	0.000	-0.017	-0.083	0.000
102	A	163	ALA	0	0.060	0.035	7.782	3.590	3.590	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.967	0.982	6.479	36.611	36.611	0.000	0.000	0.000	0.000
104	A	165	GLN	0	-0.011	-0.006	8.198	5.394	5.394	0.000	0.000	0.000	0.000
105	A	166	LEU	0	-0.014	-0.005	10.340	2.445	2.445	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.021	-0.001	12.296	1.561	1.561	0.000	0.000	0.000	0.000
107	A	168	PHE	0	0.001	-0.007	10.961	0.991	0.991	0.000	0.000	0.000	0.000
108	A	169	ASN	0	-0.036	-0.018	12.851	2.389	2.389	0.000	0.000	0.000	0.000
109	A	170	ASN	0	0.041	0.009	14.774	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	171	ASP	-1	-0.876	-0.931	17.303	-15.145	-15.145	0.000	0.000	0.000	0.000
111	A	172	PHE	0	-0.047	-0.016	11.643	-0.165	-0.165	0.000	0.000	0.000	0.000
112	A	173	PRO	0	0.013	0.000	15.842	0.711	0.711	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.006	0.001	14.773	0.818	0.818	0.000	0.000	0.000	0.000
114	A	175	LEU	0	0.061	0.029	17.781	0.808	0.808	0.000	0.000	0.000	0.000
115	A	176	LYS	1	0.882	0.939	18.771	16.712	16.712	0.000	0.000	0.000	0.000
116	A	177	VAL	0	-0.045	-0.023	20.714	0.675	0.675	0.000	0.000	0.000	0.000
117	A	178	LEU	0	0.007	-0.014	19.483	0.472	0.472	0.000	0.000	0.000	0.000
118	A	179	ALA	0	-0.011	0.003	23.215	0.546	0.546	0.000	0.000	0.000	0.000
119	A	180	ALA	0	-0.059	-0.029	25.742	0.498	0.498	0.000	0.000	0.000	0.000
120	A	181	HIS	0	-0.041	-0.001	25.547	0.547	0.547	0.000	0.000	0.000	0.000
121	A	182	THR	0	0.027	0.014	26.326	0.534	0.534	0.000	0.000	0.000	0.000
122	A	183	LYS	1	0.964	0.986	27.359	9.354	9.354	0.000	0.000	0.000	0.000
123	A	184	PHE	0	-0.037	-0.024	21.779	-0.127	-0.127	0.000	0.000	0.000	0.000
124	A	185	GLU	-1	-0.918	-0.942	24.572	-11.576	-11.576	0.000	0.000	0.000	0.000
125	A	186	VAL	0	-0.031	-0.037	18.115	-0.417	-0.417	0.000	0.000	0.000	0.000
126	A	187	ALA	0	0.035	0.035	18.792	0.259	0.259	0.000	0.000	0.000	0.000
127	A	188	ILE	0	-0.006	-0.009	12.873	-0.789	-0.789	0.000	0.000	0.000	0.000
128	A	189	GLY	0	0.047	0.044	13.179	0.488	0.488	0.000	0.000	0.000	0.000
129	A	190	LEU	0	-0.017	-0.027	8.835	-2.706	-2.706	0.000	0.000	0.000	0.000
130	A	191	ASN	0	-0.063	-0.053	7.706	-4.404	-4.404	0.000	0.000	0.000	0.000
131	A	192	GLY	0	-0.031	-0.008	7.886	-1.475	-1.475	0.000	0.000	0.000	0.000
132	A	193	LYS	1	0.862	0.927	8.564	22.079	22.079	0.000	0.000	0.000	0.000
133	A	194	ILE	0	-0.022	-0.004	12.042	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	195	TRP	0	0.033	0.022	14.671	0.262	0.262	0.000	0.000	0.000	0.000
135	A	196	VAL	0	-0.012	-0.010	18.357	0.009	0.009	0.000	0.000	0.000	0.000
136	A	197	LYS	1	0.960	0.988	21.076	11.585	11.585	0.000	0.000	0.000	0.000
137	A	198	CYS	0	-0.079	-0.031	24.851	-0.160	-0.160	0.000	0.000	0.000	0.000
138	A	199	GLU	-1	-0.923	-0.954	27.812	-9.090	-9.090	0.000	0.000	0.000	0.000
139	A	200	GLU	-1	-0.853	-0.910	31.354	-9.007	-9.007	0.000	0.000	0.000	0.000
140	A	201	LEU	0	0.013	-0.013	28.147	-0.461	-0.461	0.000	0.000	0.000	0.000
141	A	202	SER	0	0.037	0.005	28.306	-0.356	-0.356	0.000	0.000	0.000	0.000
142	A	203	ASN	0	0.059	0.011	28.135	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	204	THR	0	0.038	0.021	24.240	-0.639	-0.639	0.000	0.000	0.000	0.000
144	A	205	LEU	0	0.011	-0.008	23.630	-0.758	-0.758	0.000	0.000	0.000	0.000
145	A	206	ALA	0	0.019	0.032	23.538	-0.602	-0.602	0.000	0.000	0.000	0.000
146	A	207	CYS	0	-0.012	0.022	21.561	-0.682	-0.682	0.000	0.000	0.000	0.000
147	A	208	TYR	0	0.011	0.003	18.632	-1.145	-1.145	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.887	0.937	18.629	11.438	11.438	0.000	0.000	0.000	0.000
149	A	210	THR	0	-0.018	-0.029	19.059	-0.600	-0.600	0.000	0.000	0.000	0.000
150	A	211	ILE	0	0.001	-0.001	14.648	-1.027	-1.027	0.000	0.000	0.000	0.000
151	A	212	MET	0	0.001	0.003	14.587	-1.645	-1.645	0.000	0.000	0.000	0.000
152	A	213	GLU	-1	-0.738	-0.864	14.324	-16.563	-16.563	0.000	0.000	0.000	0.000
153	A	214	CYS	0	-0.061	-0.036	14.746	-0.382	-0.382	0.000	0.000	0.000	0.000
154	A	215	CYS	0	-0.054	-0.019	9.369	-2.493	-2.493	0.000	0.000	0.000	0.000
155	A	216	GLN	0	-0.058	-0.023	9.973	-2.872	-2.872	0.000	0.000	0.000	0.000
156	A	217	LYS	1	0.871	0.930	11.620	16.389	16.389	0.000	0.000	0.000	0.000
157	A	218	ASN	0	-0.031	-0.004	8.043	-3.180	-3.180	0.000	0.000	0.000	0.000
158	A	219	ASP	-1	-0.806	-0.887	11.172	-21.034	-21.034	0.000	0.000	0.000	0.000
159	A	220	THR	0	-0.039	-0.039	13.492	1.302	1.302	0.000	0.000	0.000	0.000
160	A	221	ALA	0	-0.006	-0.002	15.817	0.912	0.912	0.000	0.000	0.000	0.000
161	A	222	ALA	0	0.016	0.008	17.665	0.949	0.949	0.000	0.000	0.000	0.000
162	A	223	PHE	0	0.002	-0.007	12.984	0.445	0.445	0.000	0.000	0.000	0.000
163	A	224	LYS	1	0.991	0.993	18.937	12.221	12.221	0.000	0.000	0.000	0.000
164	A	225	ASP	-1	-0.891	-0.948	22.529	-12.037	-12.037	0.000	0.000	0.000	0.000
165	A	226	ILE	0	-0.107	-0.047	17.454	0.439	0.439	0.000	0.000	0.000	0.000
166	A	227	ALA	0	0.044	0.018	21.683	0.325	0.325	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.976	0.996	23.248	11.223	11.223	0.000	0.000	0.000	0.000
168	A	229	ARG	1	0.801	0.898	21.529	14.049	14.049	0.000	0.000	0.000	0.000
169	A	230	GLN	0	-0.025	-0.016	21.430	0.878	0.878	0.000	0.000	0.000	0.000
170	A	231	PHE	0	0.050	0.011	23.791	0.119	0.119	0.000	0.000	0.000	0.000
171	A	232	LYS	1	0.853	0.944	28.031	10.319	10.319	0.000	0.000	0.000	0.000
172	A	233	GLU	-1	-0.928	-0.969	30.112	-10.329	-10.329	0.000	0.000	0.000	0.000
173	A	234	ILE	0	-0.016	-0.012	29.161	0.119	0.119	0.000	0.000	0.000	0.000
174	A	235	LEU	0	-0.074	-0.027	32.919	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	236	THR	-1	-0.906	-0.950	31.410	-10.024	-10.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:LYS )