FMO DATABASE

FMODB ID: XMMYZ

Calculation Name: 1Z6M-A-Xray13

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 1Z6M

Chain ID: A

ChEMBL ID:

UniProt ID: Q837R1

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge	PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1917864.018357
FMO2-HF: Nuclear repulsion	1847581.248344
FMO2-HF: Total energy	-70282.770014
FMO2-MP2: Total energy	-70486.443859

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-227.294	-224.428	0.331	-1.167	-2.03	-0.008

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.894

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	0	ALA	0	0.005	-0.010	2.802	3.724	5.341	0.121	-0.601	-1.138	-0.003
4	A	1	MET	0	-0.018	-0.002	4.487	6.871	6.981	0.000	-0.017	-0.092	0.000
5	A	2	ASP	-1	-0.823	-0.862	7.913	-20.672	-20.672	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.040	0.013	10.602	1.547	1.547	0.000	0.000	0.000	0.000
7	A	4	SER	0	-0.087	-0.079	12.847	1.930	1.930	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.056	-0.017	12.538	1.472	1.472	0.000	0.000	0.000	0.000
9	A	6	ILE	0	-0.042	-0.026	11.181	1.082	1.082	0.000	0.000	0.000	0.000
10	A	7	ASP	-1	-0.845	-0.907	15.307	-13.754	-13.754	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.047	0.017	18.382	0.196	0.196	0.000	0.000	0.000	0.000
12	A	9	THR	0	-0.064	-0.049	19.734	0.748	0.748	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.825	0.916	21.029	13.915	13.915	0.000	0.000	0.000	0.000
14	A	11	VAL	0	0.003	0.018	18.289	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	12	ASN	0	-0.013	-0.007	21.711	0.754	0.754	0.000	0.000	0.000	0.000
16	A	13	THR	0	0.058	0.013	23.205	-0.487	-0.487	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.952	-0.974	25.348	-10.271	-10.271	0.000	0.000	0.000	0.000
18	A	15	THR	0	-0.035	-0.014	24.072	0.301	0.301	0.000	0.000	0.000	0.000
19	A	16	GLY	0	0.048	0.022	23.186	-0.655	-0.655	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.030	-0.001	22.638	0.680	0.680	0.000	0.000	0.000	0.000
21	A	18	HIS	1	0.829	0.922	23.727	11.216	11.216	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.004	0.007	23.691	0.387	0.387	0.000	0.000	0.000	0.000
23	A	20	GLY	0	0.072	0.020	25.999	-0.299	-0.299	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.970	-0.982	28.574	-9.382	-9.382	0.000	0.000	0.000	0.000
25	A	22	SER	0	0.054	0.019	30.213	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.074	-0.040	31.480	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	24	ALA	0	0.005	0.029	28.556	0.126	0.126	0.000	0.000	0.000	0.000
28	A	25	PRO	0	-0.048	-0.023	29.345	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	26	VAL	0	-0.007	0.009	23.301	-0.146	-0.146	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.808	0.900	24.124	11.248	11.248	0.000	0.000	0.000	0.000
31	A	28	MET	0	0.008	0.014	18.248	-0.589	-0.589	0.000	0.000	0.000	0.000
32	A	29	ILE	0	0.002	0.001	17.652	0.386	0.386	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.726	-0.828	15.306	-18.951	-18.951	0.000	0.000	0.000	0.000
34	A	31	PHE	0	-0.006	0.005	13.507	0.903	0.903	0.000	0.000	0.000	0.000
35	A	32	ILE	0	0.060	0.002	12.506	-2.452	-2.452	0.000	0.000	0.000	0.000
36	A	33	ASN	0	-0.023	-0.032	12.657	1.096	1.096	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.057	0.023	13.295	-1.487	-1.487	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.827	0.928	13.761	20.799	20.799	0.000	0.000	0.000	0.000
39	A	36	CYS	0	-0.109	-0.008	8.460	-1.727	-1.727	0.000	0.000	0.000	0.000
40	A	37	PRO	0	0.016	0.014	8.117	0.579	0.579	0.000	0.000	0.000	0.000
41	A	38	TYR	0	-0.004	-0.015	2.850	0.682	1.695	0.211	-0.495	-0.729	-0.005
42	A	39	CYS	0	0.015	0.012	7.582	1.602	1.602	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.913	0.967	10.617	23.534	23.534	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.852	0.946	8.840	29.627	29.627	0.000	0.000	0.000	0.000
45	A	42	TRP	0	0.078	0.024	10.528	0.930	0.930	0.000	0.000	0.000	0.000
46	A	43	PHE	0	-0.071	-0.044	11.946	2.030	2.030	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.964	-0.986	14.182	-19.256	-19.256	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.801	-0.898	11.248	-26.351	-26.351	0.000	0.000	0.000	0.000
49	A	46	SER	0	0.012	0.010	15.443	1.277	1.277	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.987	-0.987	17.213	-13.835	-13.835	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.966	-0.999	20.104	-12.775	-12.775	0.000	0.000	0.000	0.000
52	A	49	LEU	0	0.029	0.022	19.530	0.871	0.871	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.027	0.005	17.830	0.851	0.851	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.008	0.008	22.207	0.663	0.663	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.025	-0.013	25.175	0.495	0.495	0.000	0.000	0.000	0.000
56	A	53	SER	0	-0.021	-0.033	24.076	0.536	0.536	0.000	0.000	0.000	0.000
57	A	54	VAL	0	-0.025	0.000	24.523	0.371	0.371	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.889	0.952	27.166	9.936	9.936	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.106	-0.060	29.112	0.407	0.407	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.078	0.047	30.592	0.251	0.251	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.878	0.957	26.956	11.446	11.446	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.014	-0.007	22.663	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.837	-0.909	25.582	-11.065	-11.065	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.841	0.878	18.074	15.797	15.797	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.047	-0.019	21.384	0.625	0.625	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.002	0.002	18.095	-0.783	-0.783	0.000	0.000	0.000	0.000
67	A	64	LYS	1	0.747	0.857	17.978	15.438	15.438	0.000	0.000	0.000	0.000
68	A	65	LEU	0	0.001	0.000	17.185	-1.257	-1.257	0.000	0.000	0.000	0.000
69	A	66	PHE	0	0.050	0.017	13.334	0.587	0.587	0.000	0.000	0.000	0.000
70	A	67	ASP	-1	-0.770	-0.880	15.959	-16.160	-16.160	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.797	0.906	11.248	23.527	23.527	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.848	-0.927	15.069	-15.557	-15.557	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.916	0.975	8.875	27.587	27.587	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.868	-0.937	13.484	-16.035	-16.035	0.000	0.000	0.000	0.000
75	A	72	SER	0	0.035	0.002	12.368	0.225	0.225	0.000	0.000	0.000	0.000
76	A	73	LEU	0	-0.019	-0.016	10.425	0.402	0.402	0.000	0.000	0.000	0.000
77	A	74	GLN	0	0.002	0.007	14.737	1.256	1.256	0.000	0.000	0.000	0.000
78	A	75	ARG	1	0.870	0.927	17.795	16.724	16.724	0.000	0.000	0.000	0.000
79	A	76	GLY	0	0.008	0.005	16.882	0.559	0.559	0.000	0.000	0.000	0.000
80	A	77	ASN	0	0.022	0.004	17.877	-0.249	-0.249	0.000	0.000	0.000	0.000
81	A	78	VAL	0	-0.003	0.017	19.928	0.554	0.554	0.000	0.000	0.000	0.000
82	A	79	MET	0	0.010	0.007	20.380	0.701	0.701	0.000	0.000	0.000	0.000
83	A	80	HIS	0	-0.020	-0.011	16.711	-0.317	-0.317	0.000	0.000	0.000	0.000
84	A	81	HIS	0	-0.090	-0.065	21.958	0.744	0.744	0.000	0.000	0.000	0.000
85	A	82	TYR	0	-0.057	-0.052	25.094	0.471	0.471	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.043	-0.013	22.818	0.176	0.176	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.805	-0.870	26.230	-9.725	-9.725	0.000	0.000	0.000	0.000
88	A	85	TYR	0	0.007	-0.029	23.566	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	86	SER	0	-0.124	-0.072	29.136	0.164	0.164	0.000	0.000	0.000	0.000
90	A	87	ALA	0	0.023	0.021	31.157	0.283	0.283	0.000	0.000	0.000	0.000
91	A	88	PRO	0	0.045	0.017	28.085	-0.329	-0.329	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.862	-0.949	27.323	-10.433	-10.433	0.000	0.000	0.000	0.000
93	A	90	GLN	0	-0.033	-0.024	28.193	-0.279	-0.279	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.006	0.012	25.554	-0.271	-0.271	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.017	0.008	21.693	-0.539	-0.539	0.000	0.000	0.000	0.000
96	A	93	SER	0	-0.037	-0.015	23.462	-0.371	-0.371	0.000	0.000	0.000	0.000
97	A	94	ALA	0	-0.001	-0.007	24.936	-0.209	-0.209	0.000	0.000	0.000	0.000
98	A	95	LEU	0	0.023	0.005	19.272	-0.413	-0.413	0.000	0.000	0.000	0.000
99	A	96	HIS	0	0.073	0.034	20.178	-1.018	-1.018	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.929	0.969	21.335	11.108	11.108	0.000	0.000	0.000	0.000
101	A	98	MET	0	-0.017	0.009	20.033	-0.339	-0.339	0.000	0.000	0.000	0.000
102	A	99	PHE	0	0.032	0.007	13.878	-0.717	-0.717	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.021	-0.005	17.991	-0.568	-0.568	0.000	0.000	0.000	0.000
104	A	101	THR	0	0.007	-0.003	20.460	0.050	0.050	0.000	0.000	0.000	0.000
105	A	102	GLN	0	-0.044	-0.028	13.290	-0.623	-0.623	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.930	-0.979	15.847	-19.341	-19.341	0.000	0.000	0.000	0.000
107	A	104	GLU	-1	-0.947	-0.933	18.362	-12.301	-12.301	0.000	0.000	0.000	0.000
108	A	105	TRP	0	0.030	0.006	17.562	0.055	0.055	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.001	0.000	17.579	0.009	0.009	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.077	-0.055	17.254	-1.545	-1.545	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.018	0.046	19.718	0.503	0.503	0.000	0.000	0.000	0.000
112	A	109	THR	0	0.035	0.005	21.978	-0.605	-0.605	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.029	0.001	20.867	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.928	-0.958	24.423	-9.986	-9.986	0.000	0.000	0.000	0.000
115	A	112	GLU	-1	-0.916	-0.978	26.546	-10.356	-10.356	0.000	0.000	0.000	0.000
116	A	113	VAL	0	-0.059	-0.011	21.886	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.048	0.025	24.992	0.014	0.014	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.009	0.011	27.727	0.396	0.396	0.000	0.000	0.000	0.000
119	A	116	TYR	0	-0.052	-0.055	24.891	0.197	0.197	0.000	0.000	0.000	0.000
120	A	117	ALA	0	0.011	-0.006	25.981	0.099	0.099	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.880	-0.910	27.507	-9.766	-9.766	0.000	0.000	0.000	0.000
122	A	119	LYS	1	0.875	0.922	31.255	9.361	9.361	0.000	0.000	0.000	0.000
123	A	120	ASN	0	-0.044	-0.024	28.250	0.325	0.325	0.000	0.000	0.000	0.000
124	A	121	LEU	0	-0.044	-0.016	24.159	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	122	GLY	0	-0.031	0.011	28.885	0.092	0.092	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.036	-0.014	26.215	0.146	0.146	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.899	0.934	30.602	9.519	9.519	0.000	0.000	0.000	0.000
128	A	125	GLU	-1	-0.891	-0.943	29.272	-10.549	-10.549	0.000	0.000	0.000	0.000
129	A	126	GLN	0	-0.046	-0.042	29.492	0.594	0.594	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.972	1.006	25.763	11.711	11.711	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.835	-0.899	27.721	-10.355	-10.355	0.000	0.000	0.000	0.000
132	A	129	ALA	0	-0.031	-0.040	27.445	-0.423	-0.423	0.000	0.000	0.000	0.000
133	A	130	THR	0	-0.008	-0.011	27.421	-0.310	-0.310	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.030	0.033	23.858	-0.307	-0.307	0.000	0.000	0.000	0.000
135	A	132	VAL	0	0.002	-0.001	22.347	-0.467	-0.467	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.050	-0.028	22.549	-0.701	-0.701	0.000	0.000	0.000	0.000
137	A	134	ALA	0	0.025	0.016	23.620	-0.322	-0.322	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.019	0.014	18.778	-0.348	-0.348	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.011	-0.002	18.847	-0.732	-0.732	0.000	0.000	0.000	0.000
140	A	137	ALA	0	-0.039	-0.024	19.491	-0.448	-0.448	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.759	-0.865	20.498	-14.744	-14.744	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.034	0.018	15.589	-0.274	-0.274	0.000	0.000	0.000	0.000
143	A	140	ASN	0	-0.043	-0.021	16.859	-1.023	-1.023	0.000	0.000	0.000	0.000
144	A	141	ALA	0	-0.079	-0.036	18.544	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	142	ALA	0	0.025	0.015	17.644	0.258	0.258	0.000	0.000	0.000	0.000
146	A	143	HIS	1	0.850	0.931	15.544	16.047	16.047	0.000	0.000	0.000	0.000
147	A	144	ILE	0	0.053	0.053	12.250	-1.559	-1.559	0.000	0.000	0.000	0.000
148	A	145	GLN	0	-0.013	-0.017	9.994	0.395	0.395	0.000	0.000	0.000	0.000
149	A	146	PHE	0	-0.045	-0.041	6.575	-0.911	-0.911	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.040	0.013	8.161	2.799	2.799	0.000	0.000	0.000	0.000
151	A	148	PRO	0	0.031	-0.010	6.563	-3.774	-3.774	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.009	-0.014	8.525	-3.131	-3.131	0.000	0.000	0.000	0.000
153	A	150	ILE	0	-0.046	-0.009	11.088	2.266	2.266	0.000	0.000	0.000	0.000
154	A	151	ILE	0	0.018	0.000	13.707	-0.565	-0.565	0.000	0.000	0.000	0.000
155	A	152	ILE	0	0.010	0.014	16.610	0.952	0.952	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.014	-0.012	19.692	0.081	0.081	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.928	-0.991	20.405	-15.244	-15.244	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.072	0.000	17.311	-0.811	-0.811	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.018	-0.015	12.037	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	157	PHE	0	-0.006	-0.013	10.893	-0.539	-0.539	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.822	-0.913	5.788	-48.175	-48.175	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.874	-0.977	4.242	-59.808	-59.682	-0.001	-0.054	-0.071	0.000
163	A	160	SER	0	-0.150	-0.069	5.804	1.702	1.702	0.000	0.000	0.000	0.000
164	A	161	VAL	0	-0.064	-0.017	7.700	2.074	2.074	0.000	0.000	0.000	0.000
165	A	162	THR	0	0.104	0.068	11.370	0.915	0.915	0.000	0.000	0.000	0.000
166	A	163	GLU	-1	-0.783	-0.939	13.993	-17.585	-17.585	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-1.106	-1.066	17.219	-13.957	-13.957	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.900	-0.950	13.287	-22.192	-22.192	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.006	0.005	16.089	0.663	0.663	0.000	0.000	0.000	0.000
170	A	167	ARG	1	0.898	0.943	17.632	15.159	15.159	0.000	0.000	0.000	0.000
171	A	168	GLY	0	-0.020	-0.005	20.376	0.698	0.698	0.000	0.000	0.000	0.000
172	A	169	TYR	0	0.024	0.004	14.175	0.775	0.775	0.000	0.000	0.000	0.000
173	A	170	ILE	0	-0.065	-0.020	20.387	0.608	0.608	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-1.005	-1.019	22.801	-10.985	-10.985	0.000	0.000	0.000	0.000
175	A	172	LYS	0	-0.019	0.011	23.519	-1.748	-1.748	0.000	0.000	0.000	0.000
176	A	312	PO4	-2	-1.817	-1.911	13.854	-41.003	-41.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)