FMO DATABASE

FMODB ID: 7J8MK

Calculation Name: 3MTI-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M2Z6

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1810605.07999
FMO2-HF: Nuclear repulsion	1742243.266716
FMO2-HF: Total energy	-68361.813274
FMO2-MP2: Total energy	-68559.96986

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:ACE )

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

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.
0.087	1.751	-0.003	-0.851	-0.809	-0.002

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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	1	MET	0	-0.052	-0.005	3.811	0.375	1.910	-0.004	-0.803	-0.729	-0.002
4	A	2	ILE	0	0.043	0.020	5.929	-0.192	-0.192	0.000	0.000	0.000	0.000
5	A	3	LYS	1	0.965	0.985	6.153	1.164	1.164	0.000	0.000	0.000	0.000
6	A	4	ARG	1	1.002	1.012	8.751	-0.286	-0.286	0.000	0.000	0.000	0.000
7	A	5	PRO	0	0.071	0.032	10.804	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.074	0.043	11.118	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	7	HIS	0	-0.088	-0.041	4.306	-0.172	-0.043	0.001	-0.048	-0.080	0.000
10	A	8	MET	0	0.002	0.003	9.015	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	9	SER	0	0.000	0.002	10.790	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	10	HIS	1	0.824	0.891	9.881	-0.184	-0.184	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.829	-0.930	6.730	-0.400	-0.400	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.032	-0.009	10.171	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.016	0.011	13.668	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.022	-0.004	11.362	0.002	0.002	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.942	-0.941	13.341	-0.292	-0.292	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.004	0.007	14.328	0.000	0.000	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.065	-0.024	15.657	0.020	0.020	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.802	-0.901	17.363	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.926	-0.974	19.333	0.015	0.015	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.914	-0.965	21.471	0.009	0.009	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.105	-0.041	21.029	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	22	ILE	0	0.016	0.009	23.165	0.011	0.011	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.027	-0.001	19.605	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.007	-0.008	22.753	0.007	0.007	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.820	-0.913	21.152	0.070	0.070	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.024	0.011	22.998	0.002	0.002	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.022	-0.006	22.697	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	28	MET	0	0.013	0.036	22.970	0.010	0.010	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.047	0.016	22.466	0.013	0.013	0.000	0.000	0.000	0.000
32	A	30	ASN	0	-0.085	-0.062	19.555	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	GLY	0	0.123	0.072	20.820	0.013	0.013	0.000	0.000	0.000	0.000
34	A	32	ASN	0	-0.069	-0.020	15.622	0.016	0.016	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.773	-0.866	15.629	0.141	0.141	0.000	0.000	0.000	0.000
36	A	34	THR	0	0.033	-0.004	16.885	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	35	ALA	0	-0.027	-0.016	16.681	0.000	0.000	0.000	0.000	0.000	0.000
38	A	36	PHE	0	-0.095	-0.040	9.648	0.024	0.024	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.037	0.000	14.377	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.036	0.029	16.373	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	39	GLY	0	-0.016	-0.008	15.976	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.071	-0.035	12.008	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	41	SER	0	-0.041	-0.011	16.278	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	42	LYS	1	0.967	1.000	19.932	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.831	0.911	23.567	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	44	VAL	0	-0.006	0.023	20.412	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	TYR	0	-0.042	-0.038	23.682	0.005	0.005	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.002	-0.001	24.091	0.000	0.000	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.015	0.019	25.803	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.821	-0.927	27.135	0.062	0.062	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.029	0.025	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	50	GLN	0	-0.074	-0.040	29.795	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.860	-0.927	31.152	0.056	0.056	0.000	0.000	0.000	0.000
54	A	52	GLN	0	-0.011	-0.022	30.589	0.003	0.003	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.011	0.003	26.938	0.008	0.008	0.000	0.000	0.000	0.000
56	A	54	LEU	0	0.088	0.041	26.895	0.009	0.009	0.000	0.000	0.000	0.000
57	A	55	GLY	0	0.014	0.034	28.367	0.005	0.005	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.793	0.894	23.258	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	57	THR	0	0.047	0.001	22.725	0.016	0.016	0.000	0.000	0.000	0.000
60	A	58	SER	0	0.016	-0.002	24.264	0.006	0.006	0.000	0.000	0.000	0.000
61	A	59	GLN	0	-0.012	-0.007	23.866	0.003	0.003	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.800	0.870	16.801	-0.191	-0.191	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.001	0.002	20.764	0.014	0.014	0.000	0.000	0.000	0.000
64	A	62	SER	0	0.078	0.031	22.747	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.944	-0.952	22.945	0.137	0.137	0.000	0.000	0.000	0.000
66	A	64	LEU	0	-0.126	-0.066	17.126	0.019	0.019	0.000	0.000	0.000	0.000
67	A	65	GLY	0	-0.026	-0.002	20.587	0.004	0.004	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.082	-0.032	18.061	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.904	-0.968	22.570	0.074	0.074	0.000	0.000	0.000	0.000
70	A	68	ASN	0	-0.088	-0.024	21.180	0.004	0.004	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.001	-0.019	22.701	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.889	-0.951	25.589	0.030	0.030	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.043	-0.020	25.172	0.000	0.000	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.004	-0.003	28.750	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.042	-0.021	30.908	0.002	0.002	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.785	-0.852	32.662	0.020	0.020	0.000	0.000	0.000	0.000
77	A	75	GLY	0	-0.031	-0.005	32.457	0.003	0.003	0.000	0.000	0.000	0.000
78	A	76	HIS	0	-0.032	-0.031	28.402	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.861	-0.943	31.206	0.015	0.015	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.039	-0.011	34.093	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.023	0.012	29.345	0.001	0.001	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.915	-0.969	32.524	0.006	0.006	0.000	0.000	0.000	0.000
83	A	81	HIS	0	-0.098	-0.048	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	82	TYR	0	-0.111	-0.122	32.662	0.001	0.001	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.022	0.009	29.026	0.001	0.001	0.000	0.000	0.000	0.000
86	A	84	ARG	1	0.872	0.922	32.091	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.886	-0.906	29.821	0.011	0.011	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.019	0.010	29.114	0.000	0.000	0.000	0.000	0.000	0.000
89	A	87	ILE	0	0.001	0.005	24.504	0.004	0.004	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.827	0.926	21.148	0.034	0.034	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.019	0.000	18.979	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.027	0.017	21.118	0.013	0.013	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.028	-0.007	16.802	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	92	PHE	0	0.039	0.009	20.538	0.007	0.007	0.000	0.000	0.000	0.000
95	A	93	ASN	0	-0.042	-0.040	19.034	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.071	0.032	22.349	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	GLY	0	-0.033	-0.020	24.246	0.001	0.001	0.000	0.000	0.000	0.000
98	A	96	NME	0	-0.024	-0.005	22.927	0.004	0.004	0.000	0.000	0.000	0.000
99	A	106	ACE	0	0.050	0.016	32.913	0.001	0.001	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.899	0.926	33.820	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.077	0.047	33.626	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	HIS	0	0.021	0.010	34.402	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	110	THR	0	0.060	0.036	33.730	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.009	0.003	29.067	0.001	0.001	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.019	-0.018	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.885	-0.932	32.722	0.003	0.003	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.001	0.001	29.824	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.018	-0.013	26.907	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.892	-0.940	29.298	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.842	0.923	32.155	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	118	ILE	0	0.016	0.004	25.566	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.010	-0.001	26.481	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.901	-0.951	29.106	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.833	0.909	30.532	0.003	0.003	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.065	-0.012	24.379	0.001	0.001	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.871	-0.932	26.199	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	124	VAL	0	0.001	-0.001	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	125	GLY	0	-0.035	-0.018	24.163	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	126	GLY	0	-0.002	0.005	22.306	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.708	0.809	15.735	0.153	0.153	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.008	0.016	21.337	0.013	0.013	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.038	-0.010	17.291	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.032	0.004	19.276	0.016	0.016	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.024	0.001	16.086	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	132	ILE	0	0.030	0.019	19.780	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	TYR	0	-0.031	-0.025	18.035	0.007	0.007	0.000	0.000	0.000	0.000
127	A	134	TYR	0	-0.040	-0.025	23.188	0.000	0.000	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.023	0.006	24.083	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	136	HIS	0	-0.083	-0.056	25.041	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.901	-0.953	27.548	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.011	0.020	31.031	0.001	0.001	0.000	0.000	0.000	0.000
132	A	139	GLY	0	0.003	-0.001	32.238	0.002	0.002	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.964	-1.015	31.137	0.015	0.015	0.000	0.000	0.000	0.000
134	A	141	MET	0	0.033	0.025	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.941	-0.983	29.117	0.013	0.013	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.915	0.959	27.288	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.808	-0.898	29.497	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	145	ALA	0	0.022	0.019	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.011	-0.008	26.934	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.003	-0.009	25.690	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.965	-0.978	29.254	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	149	TYR	0	-0.047	-0.017	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.014	-0.015	25.865	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	151	ILE	0	-0.072	-0.035	29.178	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	152	GLY	0	-0.019	-0.006	30.719	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.054	-0.008	28.483	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.757	-0.878	32.248	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	155	GLN	0	0.024	0.018	30.342	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.744	0.855	30.381	0.038	0.038	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.004	0.008	31.274	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	PHE	0	0.063	0.028	26.669	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	THR	0	-0.010	0.003	23.451	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.032	0.010	23.913	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	MET	0	-0.053	-0.019	19.911	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.007	0.017	20.984	0.007	0.007	0.000	0.000	0.000	0.000
156	A	163	TYR	0	-0.056	-0.057	11.776	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	164	GLN	0	0.022	-0.004	17.856	0.015	0.015	0.000	0.000	0.000	0.000
158	A	165	PRO	0	-0.046	-0.020	16.368	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.035	0.019	18.484	0.008	0.008	0.000	0.000	0.000	0.000
160	A	167	ASN	0	-0.017	-0.011	19.176	0.005	0.005	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.039	-0.012	17.372	0.002	0.002	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.022	0.011	21.413	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	170	ASN	0	-0.019	-0.010	22.913	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	171	THR	0	0.014	0.009	22.693	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	172	PRO	0	-0.024	-0.015	18.574	0.009	0.009	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.014	0.005	17.851	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.037	-0.018	18.274	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.033	-0.014	14.617	0.010	0.010	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.016	0.016	18.465	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	177	MET	0	-0.058	-0.023	15.404	0.005	0.005	0.000	0.000	0.000	0.000
171	A	178	LEU	0	0.036	0.009	19.725	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.832	-0.906	20.730	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.825	0.915	23.281	0.034	0.034	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.048	-0.024	25.783	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	182	GLN	-1	-0.968	-0.969	28.328	-0.039	-0.039	0.000	0.000	0.000	0.000

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