FMO DATABASE

FMODB ID: JQ9R9

Calculation Name: 2IWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-dimethylarsinoyl-cysteine

ligand 3-letter code: CAF

PDB ID: 2IWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q99490

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	OptHSide
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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1867700.524946
FMO2-HF: Nuclear repulsion	1794605.616333
FMO2-HF: Total energy	-73094.908613
FMO2-MP2: Total energy	-73295.192186

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:64:SER)

Summations of interaction energy for fragment #1(A:64: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.
-2.5	0.348	0.05	-1.48	-1.418	0.003

Interaction energy analysis for fragmet #1(A:64:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.013

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	66	ARG	1	0.965	0.974	3.251	-2.383	0.465	0.050	-1.480	-1.418	0.003
4	A	67	SER	0	0.003	0.006	5.783	-0.207	-0.207	0.000	0.000	0.000	0.000
5	A	68	ILE	0	0.028	0.016	8.855	0.052	0.052	0.000	0.000	0.000	0.000
6	A	69	PRO	0	-0.024	-0.004	12.144	0.023	0.023	0.000	0.000	0.000	0.000
7	A	70	GLU	-1	-0.832	-0.897	14.585	-0.214	-0.214	0.000	0.000	0.000	0.000
8	A	71	LEU	0	-0.059	-0.027	17.842	0.048	0.048	0.000	0.000	0.000	0.000
9	A	72	ARG	1	0.848	0.927	19.221	0.060	0.060	0.000	0.000	0.000	0.000
10	A	73	LEU	0	0.013	0.007	24.356	0.017	0.017	0.000	0.000	0.000	0.000
11	A	74	GLY	0	0.022	0.011	27.556	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	75	VAL	0	-0.034	-0.023	30.786	0.004	0.004	0.000	0.000	0.000	0.000
13	A	76	LEU	0	0.014	0.013	33.980	0.000	0.000	0.000	0.000	0.000	0.000
14	A	77	GLY	0	0.101	0.027	37.518	0.001	0.001	0.000	0.000	0.000	0.000
15	A	78	ASP	-1	-0.795	-0.870	40.945	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	79	ALA	0	0.006	0.024	43.090	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	80	ARG	1	0.805	0.865	44.571	0.036	0.036	0.000	0.000	0.000	0.000
18	A	81	SER	0	-0.023	-0.022	41.766	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	82	GLY	0	0.068	0.045	41.859	0.000	0.000	0.000	0.000	0.000	0.000
20	A	83	LYS	1	0.862	0.923	37.361	0.057	0.057	0.000	0.000	0.000	0.000
21	A	84	SER	0	-0.011	-0.030	36.606	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	85	SER	0	-0.001	-0.018	36.609	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	86	LEU	0	-0.033	-0.005	34.937	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	87	ILE	0	-0.003	-0.005	31.185	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	88	HIS	0	0.026	0.015	32.269	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	89	ARG	1	0.873	0.964	33.461	0.095	0.095	0.000	0.000	0.000	0.000
27	A	90	PHE	0	-0.001	-0.001	26.396	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	91	LEU	0	-0.056	-0.025	27.387	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	92	THR	0	-0.009	-0.002	28.977	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	93	GLY	0	-0.014	0.009	31.645	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	94	SER	0	-0.095	-0.056	33.294	0.009	0.009	0.000	0.000	0.000	0.000
32	A	95	TYR	0	0.017	-0.007	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	96	GLN	0	0.053	0.032	39.066	0.005	0.005	0.000	0.000	0.000	0.000
34	A	97	VAL	0	-0.010	0.016	41.019	0.001	0.001	0.000	0.000	0.000	0.000
35	A	98	LEU	0	-0.006	0.000	38.087	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	99	GLU	-1	-0.875	-0.930	42.088	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	100	LYS	1	0.808	0.911	35.770	0.093	0.093	0.000	0.000	0.000	0.000
38	A	101	THR	0	-0.060	-0.047	34.056	0.000	0.000	0.000	0.000	0.000	0.000
39	A	102	GLU	-1	-0.896	-0.949	35.569	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	103	SER	0	-0.033	-0.013	31.448	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	104	GLU	-1	-0.821	-0.888	31.787	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	105	GLN	0	-0.066	-0.033	24.984	0.018	0.018	0.000	0.000	0.000	0.000
43	A	106	TYR	0	0.061	0.031	27.026	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.897	0.943	18.546	0.402	0.402	0.000	0.000	0.000	0.000
45	A	108	LYS	1	0.882	0.939	22.543	0.177	0.177	0.000	0.000	0.000	0.000
46	A	109	GLU	-1	-0.868	-0.925	16.531	-0.454	-0.454	0.000	0.000	0.000	0.000
47	A	110	MET	0	-0.032	-0.011	19.518	0.023	0.023	0.000	0.000	0.000	0.000
48	A	111	LEU	0	0.002	0.008	17.029	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	112	VAL	0	-0.009	-0.022	19.141	0.024	0.024	0.000	0.000	0.000	0.000
50	A	113	ASP	-1	-0.862	-0.926	19.528	0.011	0.011	0.000	0.000	0.000	0.000
51	A	114	GLY	0	-0.010	0.005	18.697	0.016	0.016	0.000	0.000	0.000	0.000
52	A	115	GLN	0	0.003	0.007	12.698	0.004	0.004	0.000	0.000	0.000	0.000
53	A	116	THR	0	-0.024	-0.013	13.906	0.041	0.041	0.000	0.000	0.000	0.000
54	A	117	HIS	0	-0.002	-0.009	14.849	0.039	0.039	0.000	0.000	0.000	0.000
55	A	118	LEU	0	-0.004	0.001	16.590	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	119	VAL	0	-0.008	-0.010	18.238	0.038	0.038	0.000	0.000	0.000	0.000
57	A	120	LEU	0	-0.013	-0.005	20.530	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	121	ILE	0	-0.004	-0.011	23.739	0.018	0.018	0.000	0.000	0.000	0.000
59	A	122	ARG	1	0.821	0.886	27.535	0.072	0.072	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.714	-0.844	30.380	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.790	-0.887	34.058	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	125	ALA	0	0.000	-0.014	36.484	0.001	0.001	0.000	0.000	0.000	0.000
63	A	126	GLY	0	0.004	-0.010	39.793	0.002	0.002	0.000	0.000	0.000	0.000
64	A	127	ALA	0	-0.054	-0.018	40.271	0.000	0.000	0.000	0.000	0.000	0.000
65	A	128	PRO	0	-0.009	0.010	36.822	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	129	ASP	-1	-0.799	-0.893	34.957	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	130	ALA	0	0.055	0.008	35.481	0.000	0.000	0.000	0.000	0.000	0.000
68	A	131	LYS	1	0.886	0.951	28.254	0.046	0.046	0.000	0.000	0.000	0.000
69	A	132	PHE	0	0.046	0.031	30.764	0.000	0.000	0.000	0.000	0.000	0.000
70	A	133	SER	0	-0.034	-0.028	31.136	0.002	0.002	0.000	0.000	0.000	0.000
71	A	134	GLY	0	-0.012	-0.002	30.434	0.006	0.006	0.000	0.000	0.000	0.000
72	A	135	TRP	0	-0.125	-0.073	24.986	0.009	0.009	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.013	0.009	26.191	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	137	ASP	-1	-0.824	-0.897	23.186	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	138	ALA	0	-0.015	-0.021	26.473	0.010	0.010	0.000	0.000	0.000	0.000
76	A	139	VAL	0	-0.009	-0.006	29.141	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	140	ILE	0	-0.014	0.005	30.530	0.006	0.006	0.000	0.000	0.000	0.000
78	A	141	PHE	0	0.029	0.008	34.200	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	142	VAL	0	-0.021	-0.013	37.308	0.000	0.000	0.000	0.000	0.000	0.000
80	A	143	PHE	0	-0.006	-0.010	39.941	0.002	0.002	0.000	0.000	0.000	0.000
81	A	144	SER	0	0.035	0.002	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	145	LEU	0	-0.015	-0.017	45.260	0.003	0.003	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.719	-0.795	48.090	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	147	ASP	-1	-0.828	-0.900	49.548	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	148	GLU	-1	-0.702	-0.813	49.809	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	149	ASN	0	-0.024	-0.026	50.828	0.003	0.003	0.000	0.000	0.000	0.000
87	A	150	SER	0	-0.040	-0.040	45.799	0.000	0.000	0.000	0.000	0.000	0.000
88	A	151	PHE	0	-0.019	-0.018	45.838	0.000	0.000	0.000	0.000	0.000	0.000
89	A	152	GLN	0	-0.020	-0.027	46.707	0.002	0.002	0.000	0.000	0.000	0.000
90	A	153	ALA	0	-0.072	-0.037	45.706	0.002	0.002	0.000	0.000	0.000	0.000
91	A	154	VAL	0	0.009	0.016	41.368	0.000	0.000	0.000	0.000	0.000	0.000
92	A	155	SER	0	0.042	0.019	42.946	0.001	0.001	0.000	0.000	0.000	0.000
93	A	156	ARG	1	0.936	0.983	44.731	0.028	0.028	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.006	0.004	40.560	0.001	0.001	0.000	0.000	0.000	0.000
95	A	158	HIS	0	0.010	-0.003	38.644	0.000	0.000	0.000	0.000	0.000	0.000
96	A	159	GLY	0	0.043	0.031	40.457	0.003	0.003	0.000	0.000	0.000	0.000
97	A	160	GLN	0	0.002	-0.008	41.635	0.000	0.000	0.000	0.000	0.000	0.000
98	A	161	LEU	0	0.005	0.005	34.250	0.001	0.001	0.000	0.000	0.000	0.000
99	A	162	SER	0	-0.021	-0.024	37.414	0.003	0.003	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.052	-0.031	38.826	0.003	0.003	0.000	0.000	0.000	0.000
101	A	164	LEU	0	-0.076	-0.023	37.110	0.002	0.002	0.000	0.000	0.000	0.000
102	A	165	ARG	1	0.859	0.933	30.002	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	166	GLY	0	0.012	0.014	34.703	0.004	0.004	0.000	0.000	0.000	0.000
104	A	167	GLU	-1	-0.933	-0.987	35.705	0.017	0.017	0.000	0.000	0.000	0.000
105	A	168	GLY	0	-0.020	-0.003	33.619	0.005	0.005	0.000	0.000	0.000	0.000
106	A	169	ARG	1	0.925	0.962	26.725	0.001	0.001	0.000	0.000	0.000	0.000
107	A	170	GLY	0	0.038	0.035	29.217	0.002	0.002	0.000	0.000	0.000	0.000
108	A	171	GLY	0	-0.024	-0.008	30.861	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	172	LEU	0	0.034	0.017	29.906	0.001	0.001	0.000	0.000	0.000	0.000
110	A	173	ALA	0	-0.032	-0.009	28.846	0.000	0.000	0.000	0.000	0.000	0.000
111	A	174	LEU	0	0.032	0.015	30.817	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.025	-0.018	33.588	0.002	0.002	0.000	0.000	0.000	0.000
113	A	176	LEU	0	-0.011	0.009	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	177	VAL	0	0.018	-0.011	36.222	0.000	0.000	0.000	0.000	0.000	0.000
115	A	178	GLY	0	0.040	0.029	39.442	0.000	0.000	0.000	0.000	0.000	0.000
116	A	179	THR	0	-0.046	-0.045	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	180	GLN	0	0.030	-0.024	43.171	0.000	0.000	0.000	0.000	0.000	0.000
118	A	181	ASP	-1	-0.631	-0.730	42.788	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	182	ARG	1	0.880	0.949	45.554	0.054	0.054	0.000	0.000	0.000	0.000
120	A	183	ILE	0	-0.044	-0.006	48.555	0.003	0.003	0.000	0.000	0.000	0.000
121	A	184	SER	0	-0.026	-0.013	51.112	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	185	ALA	0	0.002	-0.011	54.228	0.002	0.002	0.000	0.000	0.000	0.000
123	A	186	SER	0	0.006	-0.001	57.282	0.001	0.001	0.000	0.000	0.000	0.000
124	A	187	SER	0	-0.057	-0.030	53.507	0.002	0.002	0.000	0.000	0.000	0.000
125	A	188	PRO	0	0.034	0.027	53.909	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	189	ARG	1	0.812	0.853	47.445	0.032	0.032	0.000	0.000	0.000	0.000
127	A	190	VAL	0	-0.002	-0.003	52.276	0.002	0.002	0.000	0.000	0.000	0.000
128	A	191	VAL	0	-0.045	0.003	48.257	0.002	0.002	0.000	0.000	0.000	0.000
129	A	192	GLY	0	0.029	0.018	50.029	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	193	ASP	-1	-0.814	-0.908	47.114	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	194	ALA	0	-0.007	-0.010	47.601	0.001	0.001	0.000	0.000	0.000	0.000
132	A	195	ARG	1	0.865	0.889	49.223	0.021	0.021	0.000	0.000	0.000	0.000
133	A	196	ALA	0	0.018	0.024	44.980	0.001	0.001	0.000	0.000	0.000	0.000
134	A	197	ARG	1	0.895	0.929	44.122	0.014	0.014	0.000	0.000	0.000	0.000
135	A	198	ALA	0	0.001	0.015	44.749	0.002	0.002	0.000	0.000	0.000	0.000
136	A	199	LEU	0	0.094	0.056	43.531	0.002	0.002	0.000	0.000	0.000	0.000
137	A	200	CAF	1	0.064	0.159	38.826	0.010	0.010	0.000	0.000	0.000	0.000
138	A	201	ALA	-1	-0.159	-0.228	42.115	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	202	ASP	-1	-0.915	-0.929	42.423	0.000	0.000	0.000	0.000	0.000	0.000
140	A	203	MET	0	-0.091	-0.042	39.117	0.001	0.001	0.000	0.000	0.000	0.000
141	A	204	LYS	1	0.910	0.947	37.908	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	205	ARG	1	0.961	0.979	30.280	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	206	CYS	0	-0.006	0.028	34.065	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	207	SER	0	-0.002	0.000	34.687	0.006	0.006	0.000	0.000	0.000	0.000
145	A	208	TYR	0	-0.011	-0.040	36.675	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	209	TYR	0	-0.052	-0.063	33.431	0.000	0.000	0.000	0.000	0.000	0.000
147	A	210	GLU	-1	-0.735	-0.801	39.203	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	211	THR	0	-0.016	-0.004	37.204	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	212	CAF	1	-0.203	-0.143	40.100	0.066	0.066	0.000	0.000	0.000	0.000
150	A	213	ALA	-1	-0.083	-0.108	38.548	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	214	THR	0	0.044	0.018	39.300	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	215	TYR	0	0.023	0.003	40.625	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	216	GLY	0	0.016	0.022	36.836	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	217	LEU	0	-0.025	-0.007	36.295	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	218	ASN	0	-0.004	-0.029	35.781	0.001	0.001	0.000	0.000	0.000	0.000
156	A	219	VAL	0	0.013	0.019	32.953	0.002	0.002	0.000	0.000	0.000	0.000
157	A	220	ASP	-1	-0.827	-0.941	28.900	-0.138	-0.138	0.000	0.000	0.000	0.000
158	A	221	ARG	1	0.838	0.905	29.850	0.047	0.047	0.000	0.000	0.000	0.000
159	A	222	VAL	0	0.016	0.026	31.160	0.005	0.005	0.000	0.000	0.000	0.000
160	A	223	PHE	0	0.030	0.003	27.867	0.006	0.006	0.000	0.000	0.000	0.000
161	A	224	GLN	0	-0.024	-0.009	23.706	0.012	0.012	0.000	0.000	0.000	0.000
162	A	225	GLU	-1	-0.738	-0.827	26.478	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.021	-0.011	28.054	0.013	0.013	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.024	0.014	23.243	0.010	0.010	0.000	0.000	0.000	0.000
165	A	228	GLN	0	0.000	-0.016	23.420	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	229	LYS	1	0.817	0.906	25.029	0.039	0.039	0.000	0.000	0.000	0.000
167	A	230	VAL	0	-0.010	0.005	22.674	0.016	0.016	0.000	0.000	0.000	0.000
168	A	231	VAL	0	0.006	0.005	19.753	0.021	0.021	0.000	0.000	0.000	0.000
169	A	232	THR	0	-0.059	-0.048	22.123	0.029	0.029	0.000	0.000	0.000	0.000
170	A	233	LEU	0	-0.052	-0.016	24.725	0.016	0.016	0.000	0.000	0.000	0.000
171	A	234	ARG	1	0.842	0.893	18.732	0.019	0.019	0.000	0.000	0.000	0.000
172	A	235	LYS	1	0.943	0.978	20.000	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	236	GLN	0	-0.010	-0.015	22.271	0.010	0.010	0.000	0.000	0.000	0.000
174	A	237	GLN	0	-0.036	-0.025	24.452	0.003	0.003	0.000	0.000	0.000	0.000
175	A	238	GLN	0	-0.052	-0.008	19.086	0.025	0.025	0.000	0.000	0.000	0.000
176	A	239	LEU	0	-0.006	0.016	21.723	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:SER)