FMO DATABASE

FMODB ID: 76G8K

Calculation Name: 2HQV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CX01

Base Structure: X-ray

Registration Date: 2023-09-21

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1693425.171231
FMO2-HF: Nuclear repulsion	1625902.208224
FMO2-HF: Total energy	-67522.963006
FMO2-MP2: Total energy	-67718.854362

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
0.156	1.555	-0.005	-0.759	-0.634	0.002

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	13	PRO	0	0.014	0.003	3.664	-0.933	0.466	-0.005	-0.759	-0.634	0.002
4	A	14	MET	0	0.036	0.035	5.303	0.834	0.834	0.000	0.000	0.000	0.000
5	A	15	SER	0	-0.009	-0.007	7.454	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	16	ILE	0	0.061	0.008	11.246	0.035	0.035	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.016	0.008	13.969	0.017	0.017	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.010	0.013	10.222	0.030	0.030	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.040	-0.032	9.506	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.855	0.924	11.655	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.028	-0.028	14.011	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.811	-0.865	10.879	0.204	0.204	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.819	-0.914	13.359	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.813	-0.900	15.755	0.058	0.058	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.732	0.833	10.474	-0.385	-0.385	0.000	0.000	0.000	0.000
16	A	26	GLN	0	0.001	-0.015	13.071	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.021	0.002	17.709	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.913	0.960	18.456	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.053	0.046	19.529	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.016	-0.024	20.251	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.059	-0.029	23.369	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.041	0.016	24.925	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.030	-0.005	24.975	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.006	0.012	27.178	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.954	-0.953	30.330	0.057	0.057	0.000	0.000	0.000	0.000
26	A	36	LYS	1	0.806	0.882	27.954	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	37	PRO	0	-0.045	-0.016	30.561	0.003	0.003	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.730	-0.886	31.787	0.055	0.055	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.018	-0.021	33.639	0.002	0.002	0.000	0.000	0.000	0.000
30	A	40	ILE	0	0.013	0.010	32.747	0.005	0.005	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.034	-0.026	31.502	0.005	0.005	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.852	-0.888	28.808	0.106	0.106	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.012	-0.023	24.725	0.003	0.003	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.030	0.000	24.689	0.010	0.010	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.001	-0.011	25.695	0.009	0.009	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.009	0.031	25.263	0.002	0.002	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.897	0.957	22.972	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.050	-0.017	23.811	0.007	0.007	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.936	-0.992	19.091	0.173	0.173	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.045	-0.016	15.190	0.038	0.038	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.010	0.018	16.057	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	52	PRO	0	0.050	0.018	18.032	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.000	-0.005	16.342	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.843	-0.929	14.219	0.372	0.372	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.021	0.019	17.171	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.035	-0.026	20.390	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.046	-0.014	17.078	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.006	-0.003	18.139	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.062	-0.013	21.142	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.009	-0.006	24.019	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.055	0.016	23.673	0.005	0.005	0.000	0.000	0.000	0.000
52	A	62	GLY	0	-0.048	-0.031	25.225	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	63	ALA	0	-0.013	0.007	26.659	0.002	0.002	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.022	0.012	22.646	0.007	0.007	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.018	0.011	22.751	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	66	SER	0	0.012	0.009	19.216	0.010	0.010	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.008	0.027	21.604	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.013	0.000	19.116	0.016	0.016	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.078	0.032	18.853	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.845	-0.902	20.578	0.057	0.057	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.813	0.885	22.408	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.037	0.005	24.297	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.819	-0.909	26.056	0.076	0.076	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.032	-0.011	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.026	0.010	25.982	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	76	TRP	0	0.017	0.000	30.046	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	ASN	0	-0.038	-0.029	31.800	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.935	-0.958	33.025	0.032	0.032	0.000	0.000	0.000	0.000
69	A	79	MET	0	-0.017	-0.016	30.545	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.819	0.924	35.049	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.017	0.011	37.771	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	82	TRP	0	-0.050	-0.037	32.450	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	83	GLY	0	0.009	0.026	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.837	-0.890	40.615	0.045	0.045	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.030	0.032	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.010	-0.009	36.840	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	87	MET	0	-0.014	0.008	31.345	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.015	-0.007	32.216	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.012	0.005	29.701	0.008	0.008	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.051	-0.037	29.082	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.029	-0.018	28.506	0.010	0.010	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.022	-0.016	29.398	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.896	-0.944	30.579	0.117	0.117	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.041	-0.019	33.167	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.031	0.018	32.871	0.008	0.008	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.031	-0.008	34.403	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.903	-0.968	35.306	0.071	0.071	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.015	-0.014	37.377	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	99	PRO	0	-0.012	0.005	38.588	0.001	0.001	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.049	-0.004	40.572	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.044	0.025	39.927	0.001	0.001	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.039	0.037	33.779	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	PRO	0	0.009	0.017	36.989	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.857	-0.930	36.714	0.046	0.046	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.029	0.000	34.081	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.055	-0.014	34.508	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.841	-0.919	26.641	0.100	0.100	0.000	0.000	0.000	0.000
98	A	108	SER	0	-0.020	-0.009	30.177	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	109	HIS	0	-0.046	-0.037	27.002	0.005	0.005	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.052	0.033	24.497	0.008	0.008	0.000	0.000	0.000	0.000
101	A	111	TRP	0	-0.013	0.003	25.217	0.010	0.010	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.027	0.006	28.014	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	113	ASN	0	-0.006	-0.001	30.095	0.007	0.007	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.008	0.009	33.312	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	115	HIS	0	0.028	-0.001	35.664	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.007	-0.004	39.424	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.959	-0.957	42.282	0.041	0.041	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.017	-0.048	40.719	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.024	0.001	42.190	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.057	-0.012	36.261	0.004	0.004	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.049	0.019	37.521	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	GLY	0	-0.029	-0.010	35.112	0.004	0.004	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.070	-0.062	31.321	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.047	0.031	26.871	0.007	0.007	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.800	0.894	21.246	-0.207	-0.207	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.828	0.880	23.507	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.840	-0.893	20.834	0.192	0.192	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.015	-0.006	19.046	0.026	0.026	0.000	0.000	0.000	0.000
119	A	129	CYS	0	-0.094	-0.035	18.817	0.019	0.019	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.007	-0.004	15.198	0.003	0.003	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.026	-0.017	16.916	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.020	0.026	19.123	0.006	0.006	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.033	-0.025	20.776	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	134	PHE	0	0.009	-0.001	23.313	0.003	0.003	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.008	-0.009	25.161	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.795	-0.859	27.618	0.034	0.034	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.896	0.932	28.130	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	138	GLY	0	0.002	0.007	31.493	0.000	0.000	0.000	0.000	0.000	0.000
129	A	139	PHE	0	0.013	-0.024	30.374	0.005	0.005	0.000	0.000	0.000	0.000
130	A	140	HIS	0	-0.021	0.008	34.732	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	GLY	0	-0.004	0.005	37.296	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.896	0.941	38.671	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.751	0.833	34.363	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.030	-0.001	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	CYS	0	0.020	0.016	32.335	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	146	SER	0	0.023	0.016	30.119	0.003	0.003	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.008	-0.001	27.298	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.013	-0.028	23.702	0.010	0.010	0.000	0.000	0.000	0.000
139	A	149	PHE	0	0.076	0.047	23.650	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	MET	0	0.003	0.014	18.952	0.002	0.002	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.074	0.029	18.597	0.022	0.022	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.034	-0.003	13.660	0.004	0.004	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.047	-0.017	13.676	0.070	0.070	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.045	0.028	15.645	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.021	0.006	16.658	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	156	ALA	0	-0.017	-0.022	20.300	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	MET	0	-0.094	-0.043	22.294	0.005	0.005	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.019	0.004	24.684	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.868	0.951	26.823	-0.113	-0.113	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.025	0.024	29.321	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	161	PHE	0	-0.010	-0.018	31.163	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	162	VAL	0	0.010	0.011	34.287	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.769	0.868	36.868	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.836	0.909	38.163	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.776	-0.908	42.876	0.029	0.029	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.851	-0.909	46.601	0.031	0.031	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.085	-0.030	48.898	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.768	0.867	45.397	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.900	-0.937	43.729	0.026	0.026	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.052	-0.029	37.602	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	LEU	0	0.039	0.012	41.567	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.042	0.020	41.842	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.005	0.000	42.309	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.029	-0.033	38.411	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.015	0.003	36.732	0.002	0.002	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.024	0.015	37.360	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.958	0.983	37.356	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.031	-0.011	30.443	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.848	-0.917	32.928	0.025	0.025	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.917	-0.947	33.310	0.020	0.020	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.009	-0.007	30.137	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.819	0.904	28.195	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	183	ASP	-1	-0.892	-0.964	28.608	0.015	0.015	0.000	0.000	0.000	0.000
174	A	184	GLY	0	-0.039	-0.007	29.700	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.028	-0.026	24.726	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.887	0.964	24.630	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)