FMO DATABASE

FMODB ID: G53N1

Calculation Name: 4QLP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLP

Chain ID: A

ChEMBL ID:

UniProt ID: O05442

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:

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	-1837783.314305
FMO2-HF: Nuclear repulsion	1768455.734943
FMO2-HF: Total energy	-69327.579362
FMO2-MP2: Total energy	-69529.403669

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:1:THR)

Summations of interaction energy for fragment #1(A:1:THR)

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.
-7.683	-1.689	1.214	-2.785	-4.42	-0.011

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.004

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	3	GLY	0	-0.017	-0.023	3.735	-1.323	0.518	-0.007	-0.845	-0.989	0.003
4	A	4	VAL	0	0.003	-0.010	4.170	-1.118	-1.002	-0.001	-0.039	-0.076	0.000
5	A	5	ASP	-1	-0.821	-0.855	2.361	-2.814	-2.154	0.646	-0.375	-0.931	-0.001
6	A	6	LEU	0	-0.055	-0.040	3.002	-2.704	-0.896	0.260	-1.083	-0.984	-0.010
7	A	7	SER	0	-0.014	-0.038	2.987	-1.284	-0.046	0.295	-0.488	-1.045	-0.003
8	A	8	THR	0	0.041	0.001	3.551	-0.167	-0.226	0.023	0.094	-0.057	0.000
9	A	9	ASP	-1	-0.793	-0.843	6.695	0.465	0.465	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.011	0.012	6.549	-0.190	-0.190	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.019	-0.034	6.038	-0.224	-0.224	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.946	-0.967	9.109	0.363	0.363	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.067	-0.027	11.453	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.047	0.013	9.878	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.961	0.994	11.836	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.064	-0.036	15.163	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.072	-0.032	16.285	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.035	0.026	18.253	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.112	-0.030	15.195	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.094	-0.058	15.684	0.062	0.062	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.001	-0.008	7.727	0.043	0.043	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.021	-0.006	11.906	0.104	0.104	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.036	0.029	4.887	-0.561	-0.561	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.093	0.040	7.594	0.198	0.198	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.136	-0.093	6.337	0.549	0.549	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.949	-0.969	8.541	-0.377	-0.377	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.094	-0.037	11.553	0.216	0.216	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.039	13.472	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.946	-0.978	15.150	-0.830	-0.830	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.030	0.008	11.077	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.820	0.883	10.646	0.495	0.495	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.009	-0.012	6.974	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.038	-0.004	10.051	0.166	0.166	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	-0.001	10.545	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.017	-0.013	14.502	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.138	0.080	18.101	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.988	0.979	20.544	0.069	0.069	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.018	-0.017	23.575	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.024	-0.006	21.942	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.957	-0.968	22.980	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.039	0.028	20.445	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.873	0.935	18.556	0.357	0.357	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.019	-0.017	15.010	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.004	-0.005	13.931	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.015	-0.006	8.730	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.780	-0.893	11.007	-1.294	-1.294	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.887	0.941	7.709	2.382	2.382	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.032	0.021	11.831	0.102	0.102	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.039	-0.033	15.572	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.005	0.003	14.820	0.058	0.058	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.003	0.008	13.550	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.015	-0.010	6.923	-0.316	-0.316	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.025	-0.025	11.178	0.198	0.198	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.031	0.015	12.273	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.056	-0.033	14.776	0.070	0.070	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.013	-0.026	17.320	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.030	-0.019	19.929	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.725	-0.829	22.706	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.847	0.876	25.581	0.164	0.164	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.069	-0.026	23.752	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.069	-0.019	26.067	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.946	0.965	25.245	0.234	0.234	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.780	-0.849	19.451	-0.533	-0.533	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.033	-0.011	22.598	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.081	-0.068	18.962	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.828	-0.888	17.692	-0.265	-0.265	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.031	-0.031	13.240	0.056	0.056	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.018	0.024	14.498	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.015	0.005	11.845	0.104	0.104	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.023	12.415	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.013	-0.014	8.519	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.086	0.045	3.954	0.261	0.433	-0.001	-0.015	-0.156	0.000
73	A	73	SER	0	-0.008	0.014	6.432	0.336	0.336	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.014	0.004	8.103	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.009	-0.001	8.203	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.755	-0.863	4.223	0.092	0.310	-0.001	-0.034	-0.182	0.000
77	A	77	LYS	1	0.844	0.944	8.692	-0.352	-0.352	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.043	0.033	12.037	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.000	-0.004	9.286	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.050	-0.068	8.839	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.019	0.004	13.189	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.047	-0.002	15.424	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.049	0.003	13.301	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.025	0.022	16.787	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.024	-0.002	18.099	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.016	0.005	19.800	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.008	0.006	16.881	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.723	0.841	20.138	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.005	-0.013	23.186	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.924	-0.947	22.136	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.841	0.934	20.636	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.970	-0.980	26.226	0.020	0.020	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.043	-0.006	25.417	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.017	-0.006	28.986	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.032	0.010	28.610	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.020	0.012	23.670	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.769	0.886	27.790	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.041	0.018	23.743	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.030	24.457	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.011	-0.016	25.303	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.064	-0.031	27.299	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.041	0.007	29.864	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.874	-0.939	30.813	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.775	-0.868	28.521	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.030	0.010	24.807	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.048	-0.008	23.255	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.025	-0.006	26.121	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.911	-0.947	22.807	0.079	0.079	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.017	-0.019	18.699	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.006	-0.006	24.947	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.000	-0.005	24.854	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.014	0.006	25.641	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.026	-0.016	26.655	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.004	0.002	21.164	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.048	-0.069	26.160	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.035	0.015	17.532	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.013	0.015	20.962	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.017	0.005	23.011	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.918	0.967	26.297	0.224	0.224	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.063	0.083	26.636	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.836	0.912	22.535	0.290	0.290	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.789	-0.890	25.115	-0.137	-0.137	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.017	-0.023	21.971	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.035	0.028	18.942	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.043	-0.011	20.456	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.756	-0.864	19.150	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.035	0.006	21.855	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.124	-0.076	21.561	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.002	-0.007	24.027	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.041	-0.013	18.971	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.047	-0.020	18.707	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.027	0.011	15.686	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.022	-0.021	15.173	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.002	0.008	17.212	0.037	0.037	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.015	19.067	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.023	0.025	21.532	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.063	0.010	24.089	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.886	-0.939	25.550	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.910	0.935	19.293	0.215	0.215	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.074	-0.024	20.071	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.001	0.020	22.102	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.840	-0.874	20.944	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.033	-0.023	15.377	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.037	-0.036	18.655	0.038	0.038	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.879	0.921	20.812	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.051	-0.052	16.063	0.043	0.043	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.066	-0.047	14.826	0.057	0.057	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.890	-0.936	16.950	0.204	0.204	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.001	0.035	18.020	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.040	-0.039	15.550	0.032	0.032	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.086	0.021	10.375	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.018	-0.014	13.778	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.053	0.040	16.421	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.001	0.007	14.536	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.838	0.909	12.504	-0.539	-0.539	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.879	-0.948	17.350	0.270	0.270	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.026	-0.011	20.650	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.025	-0.016	18.229	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.043	-0.016	19.229	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.821	-0.886	22.853	0.118	0.118	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.032	-0.023	25.863	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.894	-0.950	29.191	0.059	0.059	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.036	-0.013	25.895	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.852	0.964	25.824	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.020	-0.019	23.607	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.021	-0.021	20.055	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.005	0.015	20.861	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.058	-0.030	26.744	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.060	0.036	29.546	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.045	0.005	29.652	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.842	0.921	33.387	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.866	-0.923	35.185	0.041	0.041	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.008	-0.014	34.834	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.897	0.947	36.895	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.006	0.019	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000

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