FMO DATABASE

FMODB ID: 63JJZ

Calculation Name: 2YLE-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YLE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZ56

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1815839.980669
FMO2-HF: Nuclear repulsion	1745536.168484
FMO2-HF: Total energy	-70303.812185
FMO2-MP2: Total energy	-70504.294698

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:33:ACE )

Summations of interaction energy for fragment #1(A:33: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.
-0.622	0.928	1.373	-1.742	-1.18	-0.008

Interaction energy analysis for fragmet #1(A:33: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 : 0.003

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	35	SER	0	-0.053	-0.033	3.808	1.826	2.439	-0.005	-0.293	-0.315	0.001
4	A	36	SER	0	0.028	-0.034	7.280	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	37	ARG	1	0.804	0.896	10.051	0.890	0.890	0.000	0.000	0.000	0.000
6	A	38	ASP	-1	-0.828	-0.917	13.209	-0.248	-0.248	0.000	0.000	0.000	0.000
7	A	39	ALA	0	-0.029	-0.028	15.353	0.044	0.044	0.000	0.000	0.000	0.000
8	A	40	LEU	0	0.040	0.035	10.960	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	41	SER	0	-0.034	-0.009	15.011	0.085	0.085	0.000	0.000	0.000	0.000
10	A	42	LEU	0	0.044	0.010	16.332	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	43	GLU	-1	-0.956	-0.987	16.220	-0.308	-0.308	0.000	0.000	0.000	0.000
12	A	44	GLU	-1	-0.802	-0.897	11.605	-0.734	-0.734	0.000	0.000	0.000	0.000
13	A	45	ILE	0	0.004	0.006	13.044	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.001	0.002	15.116	0.012	0.012	0.000	0.000	0.000	0.000
15	A	47	ARG	1	0.926	0.970	11.284	0.474	0.474	0.000	0.000	0.000	0.000
16	A	48	LEU	0	-0.059	-0.028	8.193	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	49	TYR	0	-0.086	-0.089	11.828	0.046	0.046	0.000	0.000	0.000	0.000
18	A	50	ASN	0	-0.058	-0.017	14.441	0.032	0.032	0.000	0.000	0.000	0.000
19	A	51	GLN	0	0.007	0.007	16.162	0.047	0.047	0.000	0.000	0.000	0.000
20	A	52	PRO	0	0.005	0.014	19.386	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	53	ILE	0	-0.010	0.009	20.713	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	54	ASN	0	0.016	0.001	22.611	0.018	0.018	0.000	0.000	0.000	0.000
23	A	55	GLU	-1	-0.758	-0.909	25.380	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	56	GLU	-1	-0.793	-0.858	27.165	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	57	GLN	0	0.051	0.015	20.731	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	58	ALA	0	0.028	0.026	25.292	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	59	TRP	0	0.044	0.011	27.493	0.000	0.000	0.000	0.000	0.000	0.000
28	A	60	ALA	0	-0.014	-0.012	26.117	0.002	0.002	0.000	0.000	0.000	0.000
29	A	61	VAL	0	0.025	0.013	23.572	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	62	CYS	0	-0.012	0.010	26.430	0.002	0.002	0.000	0.000	0.000	0.000
31	A	63	TYR	0	0.010	-0.003	29.952	0.006	0.006	0.000	0.000	0.000	0.000
32	A	64	GLN	0	-0.025	-0.034	26.596	0.013	0.013	0.000	0.000	0.000	0.000
33	A	65	CYS	0	-0.019	0.009	27.144	0.000	0.000	0.000	0.000	0.000	0.000
34	A	66	CYS	0	0.008	0.002	28.731	0.007	0.007	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.005	-0.007	31.957	0.006	0.006	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.027	-0.033	27.896	0.007	0.007	0.000	0.000	0.000	0.000
37	A	69	LEU	0	-0.004	0.002	30.391	0.005	0.005	0.000	0.000	0.000	0.000
38	A	70	ARG	1	0.942	0.970	32.751	0.082	0.082	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.052	-0.030	33.485	0.006	0.006	0.000	0.000	0.000	0.000
40	A	72	ALA	0	0.042	0.020	32.167	0.004	0.004	0.000	0.000	0.000	0.000
41	A	73	ALA	0	0.023	0.016	34.282	0.004	0.004	0.000	0.000	0.000	0.000
42	A	74	ARG	1	0.889	0.943	37.510	0.067	0.067	0.000	0.000	0.000	0.000
43	A	75	ARG	1	0.898	0.958	36.247	0.075	0.075	0.000	0.000	0.000	0.000
44	A	76	ARG	1	0.909	0.950	38.076	0.057	0.057	0.000	0.000	0.000	0.000
45	A	77	GLN	0	0.029	0.026	32.172	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	78	PRO	0	-0.025	-0.003	34.329	0.002	0.002	0.000	0.000	0.000	0.000
47	A	79	ARG	1	0.826	0.903	34.263	0.066	0.066	0.000	0.000	0.000	0.000
48	A	80	HIS	0	-0.029	-0.032	28.032	0.012	0.012	0.000	0.000	0.000	0.000
49	A	81	ARG	1	0.842	0.891	31.942	0.079	0.079	0.000	0.000	0.000	0.000
50	A	82	VAL	0	-0.005	0.004	26.328	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.925	0.949	26.627	0.112	0.112	0.000	0.000	0.000	0.000
52	A	84	SER	0	0.045	0.019	22.156	0.001	0.001	0.000	0.000	0.000	0.000
53	A	85	ALA	0	0.109	0.041	20.709	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.038	0.031	18.720	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	87	GLN	0	-0.007	-0.002	19.728	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	88	ILE	0	-0.001	0.012	21.944	0.012	0.012	0.000	0.000	0.000	0.000
57	A	89	ARG	1	0.928	0.969	19.445	0.231	0.231	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.058	0.027	18.444	0.035	0.035	0.000	0.000	0.000	0.000
59	A	91	TRP	0	-0.038	-0.037	18.110	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	92	ARG	1	0.914	0.954	13.488	0.317	0.317	0.000	0.000	0.000	0.000
61	A	93	ASP	-1	-0.919	-0.962	18.952	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	94	GLY	0	0.029	0.002	21.743	0.019	0.019	0.000	0.000	0.000	0.000
63	A	95	ALA	0	-0.019	0.015	23.352	0.010	0.010	0.000	0.000	0.000	0.000
64	A	96	VAL	0	0.054	0.016	22.867	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	97	THR	0	-0.029	0.001	23.706	0.013	0.013	0.000	0.000	0.000	0.000
66	A	98	LEU	0	0.035	0.026	24.157	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.042	-0.024	22.336	0.008	0.008	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.012	-0.012	24.467	0.010	0.010	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.002	0.013	26.178	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	102	NME	0	-0.009	0.006	24.505	0.005	0.005	0.000	0.000	0.000	0.000
71	A	113	ACE	0	0.054	0.019	49.834	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	LYS	1	0.964	0.972	46.113	0.044	0.044	0.000	0.000	0.000	0.000
73	A	115	LEU	0	0.020	0.013	39.968	0.002	0.002	0.000	0.000	0.000	0.000
74	A	116	GLY	0	-0.010	0.011	42.883	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	117	TYR	0	0.050	0.022	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	118	SER	0	-0.011	-0.019	40.299	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	GLN	0	0.040	0.015	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	120	CYS	0	-0.013	0.017	36.420	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	121	MET	0	0.010	0.015	39.040	0.000	0.000	0.000	0.000	0.000	0.000
80	A	122	GLU	-1	-0.879	-0.962	37.938	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	123	THR	0	0.035	0.014	37.462	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	124	GLU	-1	-0.711	-0.825	37.140	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	125	VAL	0	-0.061	-0.028	32.311	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	126	ILE	0	-0.002	-0.001	33.053	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	127	GLU	-1	-0.815	-0.868	33.920	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	128	SER	0	-0.085	-0.048	31.062	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.024	-0.029	27.953	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	130	GLY	0	0.053	0.020	29.449	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	131	ILE	0	0.045	0.023	29.620	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	132	ILE	0	-0.067	-0.033	24.555	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	133	ILE	0	-0.019	-0.021	25.817	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	134	TYR	0	0.065	0.032	27.104	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	135	LYS	1	0.943	0.966	25.202	0.111	0.111	0.000	0.000	0.000	0.000
94	A	136	ALA	0	-0.019	-0.005	22.849	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.055	-0.031	23.492	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	138	ASP	-1	-0.860	-0.934	26.238	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	139	TYR	0	-0.032	-0.011	17.345	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	140	GLY	0	-0.023	-0.015	22.019	0.001	0.001	0.000	0.000	0.000	0.000
99	A	141	LEU	0	-0.048	-0.004	22.767	0.010	0.010	0.000	0.000	0.000	0.000
100	A	142	LYS	1	0.890	0.925	26.436	0.050	0.050	0.000	0.000	0.000	0.000
101	A	143	GLU	-1	-0.905	-0.960	28.760	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	144	ASN	0	-0.087	-0.042	31.380	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	145	GLU	-1	-0.926	-0.947	28.699	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	146	GLU	-1	-0.875	-0.930	32.104	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	147	ARG	1	0.822	0.902	25.818	0.099	0.099	0.000	0.000	0.000	0.000
106	A	148	GLU	-1	-0.938	-0.963	31.819	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	149	LEU	0	-0.039	-0.015	30.741	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	150	SER	0	-0.015	-0.007	34.315	0.005	0.005	0.000	0.000	0.000	0.000
109	A	151	PRO	0	0.073	0.014	36.499	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	152	PRO	0	-0.044	-0.026	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	153	LEU	0	0.012	0.009	30.718	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.885	-0.939	35.337	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	155	GLN	0	-0.005	-0.005	36.678	0.001	0.001	0.000	0.000	0.000	0.000
114	A	156	LEU	0	-0.047	-0.030	33.777	0.000	0.000	0.000	0.000	0.000	0.000
115	A	157	ILE	0	0.005	-0.014	31.333	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	158	ASP	-1	-0.783	-0.859	35.324	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	159	HIS	0	-0.052	-0.033	38.468	0.002	0.002	0.000	0.000	0.000	0.000
118	A	160	MET	0	-0.138	-0.076	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	161	ALA	0	-0.013	-0.013	34.819	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	162	ASN	0	-0.125	-0.064	36.593	0.003	0.003	0.000	0.000	0.000	0.000
121	A	163	THR	0	-0.010	-0.037	37.280	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	VAL	0	-0.023	0.017	40.401	0.003	0.003	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-0.897	-0.946	43.233	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	166	NME	0	-0.103	-0.061	46.161	0.001	0.001	0.000	0.000	0.000	0.000
125	A	185	ACE	0	-0.012	-0.017	50.791	0.000	0.000	0.000	0.000	0.000	0.000
126	A	186	GLU	-1	-0.773	-0.885	45.525	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	187	LYS	1	0.822	0.894	46.105	0.036	0.036	0.000	0.000	0.000	0.000
128	A	188	ARG	1	0.867	0.947	47.218	0.034	0.034	0.000	0.000	0.000	0.000
129	A	189	LYS	1	1.071	1.034	46.220	0.038	0.038	0.000	0.000	0.000	0.000
130	A	190	ILE	0	-0.007	0.022	41.480	0.002	0.002	0.000	0.000	0.000	0.000
131	A	191	SER	0	-0.030	-0.026	46.047	0.001	0.001	0.000	0.000	0.000	0.000
132	A	192	ALA	0	0.020	0.019	44.800	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	193	ILE	0	0.025	0.016	38.728	0.001	0.001	0.000	0.000	0.000	0.000
134	A	194	ARG	1	0.926	0.953	42.533	0.047	0.047	0.000	0.000	0.000	0.000
135	A	195	SER	0	-0.040	-0.016	40.797	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	196	TYR	0	0.114	0.037	34.908	0.000	0.000	0.000	0.000	0.000	0.000
137	A	197	ARG	1	0.911	0.955	37.441	0.054	0.054	0.000	0.000	0.000	0.000
138	A	198	ASP	-1	-0.837	-0.916	39.755	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	199	VAL	0	0.076	0.040	34.414	0.001	0.001	0.000	0.000	0.000	0.000
140	A	200	MET	0	-0.078	-0.031	33.939	0.001	0.001	0.000	0.000	0.000	0.000
141	A	201	LYS	1	0.896	0.939	36.588	0.055	0.055	0.000	0.000	0.000	0.000
142	A	202	LEU	0	0.061	0.039	38.271	0.002	0.002	0.000	0.000	0.000	0.000
143	A	203	CYS	0	-0.018	0.008	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	204	ALA	0	-0.024	0.001	35.657	0.000	0.000	0.000	0.000	0.000	0.000
145	A	205	ALA	0	0.032	0.027	37.417	0.002	0.002	0.000	0.000	0.000	0.000
146	A	206	HIS	1	0.789	0.903	32.591	0.073	0.073	0.000	0.000	0.000	0.000
147	A	207	LEU	0	-0.031	-0.011	33.589	0.000	0.000	0.000	0.000	0.000	0.000
148	A	208	PRO	0	0.005	0.000	37.582	0.002	0.002	0.000	0.000	0.000	0.000
149	A	209	THR	0	0.016	0.019	39.482	0.004	0.004	0.000	0.000	0.000	0.000
150	A	210	GLU	-1	-0.888	-0.946	39.007	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	211	SER	0	-0.053	-0.040	38.630	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	212	ASP	-1	-0.874	-0.936	35.587	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	213	ALA	0	-0.049	-0.027	34.368	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	214	PRO	0	-0.078	-0.041	32.734	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	215	ASN	0	0.053	0.017	31.285	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	216	HIS	0	-0.034	-0.025	29.920	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	217	TYR	0	0.006	-0.040	28.687	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	218	GLN	0	-0.044	-0.014	26.335	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	219	ALA	0	-0.011	-0.014	25.089	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	220	VAL	0	-0.002	0.007	24.295	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	221	CYS	0	-0.030	-0.012	22.217	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	222	ARG	1	0.953	0.974	20.548	0.100	0.100	0.000	0.000	0.000	0.000
163	A	223	ALA	0	-0.033	-0.003	19.513	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	224	LEU	0	0.039	0.031	18.036	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	225	PHE	0	-0.027	0.007	14.414	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	226	ALA	0	-0.041	-0.032	14.640	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	227	GLU	-1	-0.803	-0.848	13.918	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	228	THR	0	0.007	-0.017	12.564	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	229	MET	0	-0.091	0.014	9.472	-0.152	-0.152	0.000	0.000	0.000	0.000
170	A	230	GLU	-1	-0.948	-0.970	8.910	-0.393	-0.393	0.000	0.000	0.000	0.000
171	A	231	LEU	0	0.041	0.007	7.658	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	232	HIS	0	-0.036	-0.027	6.409	-0.340	-0.340	0.000	0.000	0.000	0.000
173	A	233	THR	0	-0.122	-0.067	5.063	-0.994	-1.109	0.000	-0.019	0.134	0.000
174	A	234	PHE	0	-0.051	-0.040	3.308	-1.163	-0.654	0.071	-0.374	-0.205	-0.003
175	A	235	LEU	0	-0.010	0.021	4.195	0.598	0.815	0.001	-0.032	-0.186	0.000
176	A	236	THR	-1	-0.982	-0.973	2.356	-0.309	0.017	1.306	-1.024	-0.608	-0.006

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE )