FMO DATABASE

FMODB ID: 3JV4L

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	OptAll
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	-1872480.016562
FMO2-HF: Nuclear repulsion	1799384.436177
FMO2-HF: Total energy	-73095.580385
FMO2-MP2: Total energy	-73295.738105

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.
-18.645	-14.785	6.124	-4.538	-5.446	0.039

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 : 0.044 / q_NPA : 0.021

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	0.911	0.945	2.147	-19.161	-15.344	6.125	-4.535	-5.407	0.039
4	A	67	SER	0	0.009	0.009	5.380	0.065	0.108	-0.001	-0.003	-0.039	0.000
5	A	68	ILE	0	0.034	0.027	9.070	0.209	0.209	0.000	0.000	0.000	0.000
6	A	69	PRO	0	-0.028	-0.009	11.809	0.024	0.024	0.000	0.000	0.000	0.000
7	A	70	GLU	-1	-0.821	-0.890	14.556	-0.429	-0.429	0.000	0.000	0.000	0.000
8	A	71	LEU	0	-0.049	-0.019	17.897	0.060	0.060	0.000	0.000	0.000	0.000
9	A	72	ARG	1	0.818	0.906	19.627	0.287	0.287	0.000	0.000	0.000	0.000
10	A	73	LEU	0	0.014	0.006	24.419	0.027	0.027	0.000	0.000	0.000	0.000
11	A	74	GLY	0	0.034	0.020	27.362	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	75	VAL	0	-0.024	-0.018	30.745	0.007	0.007	0.000	0.000	0.000	0.000
13	A	76	LEU	0	0.000	0.003	33.811	0.001	0.001	0.000	0.000	0.000	0.000
14	A	77	GLY	0	0.101	0.032	37.464	0.004	0.004	0.000	0.000	0.000	0.000
15	A	78	ASP	-1	-0.801	-0.871	40.815	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	79	ALA	0	0.014	0.031	42.540	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	80	ARG	1	0.838	0.860	43.996	0.066	0.066	0.000	0.000	0.000	0.000
18	A	81	SER	0	-0.028	-0.032	41.406	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	82	GLY	0	0.060	0.054	41.266	0.000	0.000	0.000	0.000	0.000	0.000
20	A	83	LYS	1	0.842	0.922	36.974	0.113	0.113	0.000	0.000	0.000	0.000
21	A	84	SER	0	-0.014	-0.031	35.989	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	85	SER	0	0.008	-0.009	36.025	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	86	LEU	0	-0.042	-0.015	34.122	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	87	ILE	0	-0.013	-0.010	30.813	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	88	HIS	0	0.009	0.001	31.518	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	89	ARG	1	0.841	0.949	32.765	0.135	0.135	0.000	0.000	0.000	0.000
27	A	90	PHE	0	-0.014	-0.007	25.135	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	91	LEU	0	-0.053	-0.026	26.644	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	92	THR	0	-0.003	0.005	28.370	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	93	GLY	0	-0.009	0.010	31.022	0.001	0.001	0.000	0.000	0.000	0.000
31	A	94	SER	0	-0.091	-0.053	32.325	0.016	0.016	0.000	0.000	0.000	0.000
32	A	95	TYR	0	0.032	-0.008	35.773	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	96	GLN	0	0.047	0.030	38.609	0.008	0.008	0.000	0.000	0.000	0.000
34	A	97	VAL	0	-0.015	0.016	40.346	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	98	LEU	0	0.000	-0.001	37.760	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	99	GLU	-1	-0.839	-0.909	41.249	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	100	LYS	1	0.771	0.874	36.357	0.161	0.161	0.000	0.000	0.000	0.000
38	A	101	THR	0	-0.061	-0.049	33.949	0.003	0.003	0.000	0.000	0.000	0.000
39	A	102	GLU	-1	-0.838	-0.920	35.252	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	103	SER	0	-0.039	-0.026	31.734	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	104	GLU	-1	-0.798	-0.863	32.769	-0.167	-0.167	0.000	0.000	0.000	0.000
42	A	105	GLN	0	-0.059	-0.036	25.837	0.018	0.018	0.000	0.000	0.000	0.000
43	A	106	TYR	0	0.040	0.023	26.892	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.836	0.903	18.355	0.629	0.629	0.000	0.000	0.000	0.000
45	A	108	LYS	1	0.851	0.919	22.142	0.271	0.271	0.000	0.000	0.000	0.000
46	A	109	GLU	-1	-0.829	-0.903	16.119	-0.665	-0.665	0.000	0.000	0.000	0.000
47	A	110	MET	0	-0.033	-0.001	18.350	0.057	0.057	0.000	0.000	0.000	0.000
48	A	111	LEU	0	-0.010	0.005	16.185	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	112	VAL	0	0.015	-0.001	17.777	0.035	0.035	0.000	0.000	0.000	0.000
50	A	113	ASP	-1	-0.838	-0.903	17.749	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	114	GLY	0	0.002	0.008	17.511	0.034	0.034	0.000	0.000	0.000	0.000
52	A	115	GLN	0	-0.003	0.004	11.317	0.044	0.044	0.000	0.000	0.000	0.000
53	A	116	THR	0	-0.006	-0.008	12.496	0.054	0.054	0.000	0.000	0.000	0.000
54	A	117	HIS	0	-0.002	-0.019	13.471	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	118	LEU	0	-0.002	-0.005	16.079	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	119	VAL	0	0.010	0.008	17.901	0.036	0.036	0.000	0.000	0.000	0.000
57	A	120	LEU	0	-0.026	-0.010	20.692	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	121	ILE	0	0.008	0.000	23.704	0.027	0.027	0.000	0.000	0.000	0.000
59	A	122	ARG	1	0.807	0.874	27.466	0.157	0.157	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.716	-0.825	30.638	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.761	-0.876	34.277	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	125	ALA	0	-0.012	-0.016	37.085	0.003	0.003	0.000	0.000	0.000	0.000
63	A	126	GLY	0	-0.001	-0.016	40.421	0.006	0.006	0.000	0.000	0.000	0.000
64	A	127	ALA	0	-0.034	-0.007	40.684	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	128	PRO	0	-0.016	0.004	36.763	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	129	ASP	-1	-0.750	-0.869	34.752	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	130	ALA	0	0.035	0.019	35.776	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	131	LYS	1	0.826	0.911	28.562	0.160	0.160	0.000	0.000	0.000	0.000
69	A	132	PHE	0	0.030	0.012	30.939	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	133	SER	0	-0.016	-0.019	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	134	GLY	0	-0.009	-0.001	30.333	0.005	0.005	0.000	0.000	0.000	0.000
72	A	135	TRP	0	-0.101	-0.064	25.636	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.016	0.011	26.214	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	137	ASP	-1	-0.801	-0.872	22.814	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	138	ALA	0	-0.016	-0.026	25.936	0.019	0.019	0.000	0.000	0.000	0.000
76	A	139	VAL	0	-0.012	-0.006	28.728	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	140	ILE	0	-0.020	0.000	29.825	0.011	0.011	0.000	0.000	0.000	0.000
78	A	141	PHE	0	0.042	0.011	33.626	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	142	VAL	0	-0.036	-0.020	36.666	0.001	0.001	0.000	0.000	0.000	0.000
80	A	143	PHE	0	-0.011	-0.013	39.344	0.002	0.002	0.000	0.000	0.000	0.000
81	A	144	SER	0	0.027	-0.004	43.066	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	145	LEU	0	-0.013	-0.016	44.179	0.004	0.004	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.725	-0.782	47.259	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	147	ASP	-1	-0.809	-0.879	49.279	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	148	GLU	-1	-0.722	-0.820	49.323	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	149	ASN	0	-0.048	-0.044	50.324	0.001	0.001	0.000	0.000	0.000	0.000
87	A	150	SER	0	-0.040	-0.034	45.426	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	151	PHE	0	-0.024	-0.020	45.332	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	152	GLN	0	0.004	-0.026	46.095	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	153	ALA	0	-0.063	-0.025	45.169	0.000	0.000	0.000	0.000	0.000	0.000
91	A	154	VAL	0	0.013	0.014	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	155	SER	0	0.011	0.003	42.837	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	156	ARG	1	0.930	0.983	44.813	0.069	0.069	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.001	0.006	40.526	0.000	0.000	0.000	0.000	0.000	0.000
95	A	158	HIS	0	0.015	0.007	38.214	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	159	GLY	0	0.059	0.041	40.318	0.001	0.001	0.000	0.000	0.000	0.000
97	A	160	GLN	0	-0.012	-0.006	41.677	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	161	LEU	0	0.013	0.004	34.102	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	162	SER	0	-0.020	-0.023	37.245	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.065	-0.049	38.703	0.001	0.001	0.000	0.000	0.000	0.000
101	A	164	LEU	0	-0.055	-0.012	37.368	0.001	0.001	0.000	0.000	0.000	0.000
102	A	165	ARG	1	0.822	0.919	30.109	0.076	0.076	0.000	0.000	0.000	0.000
103	A	166	GLY	0	0.021	0.015	34.782	0.001	0.001	0.000	0.000	0.000	0.000
104	A	167	GLU	-1	-0.889	-0.966	35.060	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	168	GLY	0	-0.040	-0.015	33.618	0.004	0.004	0.000	0.000	0.000	0.000
106	A	169	ARG	1	0.918	0.964	26.799	0.116	0.116	0.000	0.000	0.000	0.000
107	A	170	GLY	0	0.026	0.031	29.465	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	171	GLY	0	-0.008	-0.002	30.876	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	172	LEU	0	0.019	0.009	29.614	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	173	ALA	0	-0.012	0.001	28.111	0.009	0.009	0.000	0.000	0.000	0.000
111	A	174	LEU	0	0.011	0.013	30.066	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.021	-0.018	32.753	0.005	0.005	0.000	0.000	0.000	0.000
113	A	176	LEU	0	0.013	0.014	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	177	VAL	0	0.007	-0.010	35.444	0.003	0.003	0.000	0.000	0.000	0.000
115	A	178	GLY	0	0.046	0.027	38.696	0.000	0.000	0.000	0.000	0.000	0.000
116	A	179	THR	0	-0.037	-0.044	39.762	0.001	0.001	0.000	0.000	0.000	0.000
117	A	180	GLN	0	0.012	-0.035	42.132	0.002	0.002	0.000	0.000	0.000	0.000
118	A	181	ASP	-1	-0.816	-0.892	41.388	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	182	ARG	1	0.826	0.916	44.552	0.091	0.091	0.000	0.000	0.000	0.000
120	A	183	ILE	0	-0.037	-0.004	47.301	0.004	0.004	0.000	0.000	0.000	0.000
121	A	184	SER	0	-0.018	-0.006	49.999	0.000	0.000	0.000	0.000	0.000	0.000
122	A	185	ALA	0	-0.004	-0.015	53.204	0.002	0.002	0.000	0.000	0.000	0.000
123	A	186	SER	0	-0.004	0.004	55.754	0.002	0.002	0.000	0.000	0.000	0.000
124	A	187	SER	0	-0.052	-0.042	52.540	0.001	0.001	0.000	0.000	0.000	0.000
125	A	188	PRO	0	0.043	0.028	52.938	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	189	ARG	1	0.792	0.854	46.182	0.056	0.056	0.000	0.000	0.000	0.000
127	A	190	VAL	0	0.017	0.008	51.458	0.003	0.003	0.000	0.000	0.000	0.000
128	A	191	VAL	0	-0.034	-0.004	47.051	0.003	0.003	0.000	0.000	0.000	0.000
129	A	192	GLY	0	0.035	0.022	48.861	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	193	ASP	-1	-0.780	-0.883	46.017	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	194	ALA	0	-0.019	-0.015	46.423	0.000	0.000	0.000	0.000	0.000	0.000
132	A	195	ARG	1	0.836	0.884	48.220	0.048	0.048	0.000	0.000	0.000	0.000
133	A	196	ALA	0	0.034	0.030	43.673	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	197	ARG	1	0.875	0.912	42.982	0.036	0.036	0.000	0.000	0.000	0.000
135	A	198	ALA	0	0.008	0.014	43.675	0.001	0.001	0.000	0.000	0.000	0.000
136	A	199	LEU	0	0.079	0.041	42.828	0.001	0.001	0.000	0.000	0.000	0.000
137	A	200	CAF	0	-0.075	-0.024	37.675	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	201	ALA	0	-0.015	-0.011	40.016	0.000	0.000	0.000	0.000	0.000	0.000
139	A	202	ASP	-1	-0.901	-0.951	41.850	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	203	MET	0	-0.043	-0.011	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	204	LYS	1	0.896	0.947	37.766	0.035	0.035	0.000	0.000	0.000	0.000
142	A	205	ARG	1	0.900	0.934	29.109	0.026	0.026	0.000	0.000	0.000	0.000
143	A	206	CYS	0	-0.014	0.046	33.401	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	207	SER	0	-0.003	-0.022	33.759	0.008	0.008	0.000	0.000	0.000	0.000
145	A	208	TYR	0	-0.021	-0.041	35.953	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	209	TYR	0	-0.053	-0.063	32.232	0.000	0.000	0.000	0.000	0.000	0.000
147	A	210	GLU	-1	-0.749	-0.811	38.161	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	211	THR	0	0.007	0.006	36.201	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	212	CAF	0	-0.015	0.011	39.037	0.003	0.003	0.000	0.000	0.000	0.000
150	A	213	ALA	0	0.032	0.012	37.520	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	214	THR	0	-0.001	-0.027	38.369	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	215	TYR	0	-0.016	-0.026	39.785	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	216	GLY	0	0.012	0.008	35.852	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	217	LEU	0	-0.025	-0.002	35.140	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	218	ASN	0	-0.009	-0.042	34.355	0.000	0.000	0.000	0.000	0.000	0.000
156	A	219	VAL	0	0.016	0.024	31.802	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	220	ASP	-1	-0.796	-0.920	27.465	-0.214	-0.214	0.000	0.000	0.000	0.000
158	A	221	ARG	1	0.808	0.900	28.332	0.076	0.076	0.000	0.000	0.000	0.000
159	A	222	VAL	0	0.014	0.018	29.672	0.003	0.003	0.000	0.000	0.000	0.000
160	A	223	PHE	0	0.034	0.008	26.786	0.002	0.002	0.000	0.000	0.000	0.000
161	A	224	GLN	0	-0.029	-0.018	22.240	0.009	0.009	0.000	0.000	0.000	0.000
162	A	225	GLU	-1	-0.731	-0.822	25.222	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.015	-0.007	27.301	0.011	0.011	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.024	0.012	22.157	0.002	0.002	0.000	0.000	0.000	0.000
165	A	228	GLN	0	0.021	-0.010	22.064	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	229	LYS	1	0.807	0.897	23.882	0.096	0.096	0.000	0.000	0.000	0.000
167	A	230	VAL	0	0.003	0.012	22.030	0.016	0.016	0.000	0.000	0.000	0.000
168	A	231	VAL	0	0.002	0.005	18.776	0.016	0.016	0.000	0.000	0.000	0.000
169	A	232	THR	0	-0.044	-0.045	21.156	0.034	0.034	0.000	0.000	0.000	0.000
170	A	233	LEU	0	-0.063	-0.022	23.850	0.021	0.021	0.000	0.000	0.000	0.000
171	A	234	ARG	1	0.829	0.884	18.345	0.230	0.230	0.000	0.000	0.000	0.000
172	A	235	LYS	1	0.889	0.947	19.298	0.005	0.005	0.000	0.000	0.000	0.000
173	A	236	GLN	0	0.012	0.007	21.650	0.012	0.012	0.000	0.000	0.000	0.000
174	A	237	GLN	0	-0.017	-0.021	23.951	0.003	0.003	0.000	0.000	0.000	0.000
175	A	238	GLN	0	-0.050	-0.012	18.254	0.021	0.021	0.000	0.000	0.000	0.000
176	A	239	LEU	0	-0.026	0.008	21.417	0.024	0.024	0.000	0.000	0.000	0.000

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