FMO DATABASE

FMODB ID: 5NJYZ

Calculation Name: 1ZK8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZK8

Chain ID: A

ChEMBL ID:

UniProt ID: Q815X4

Base Structure: X-ray

Registration Date: 2023-09-27

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1712300.299912
FMO2-HF: Nuclear repulsion	1644916.637396
FMO2-HF: Total energy	-67383.662516
FMO2-MP2: Total energy	-67583.275686

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-6.014	-3.694	4.228	-2.335	-4.211	0.007

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	8	LEU	0	-0.034	-0.022	2.998	-2.742	-0.389	0.242	-1.221	-1.373	-0.003
4	A	9	THR	0	0.028	0.005	4.649	0.080	0.232	-0.001	-0.010	-0.140	0.000
5	A	10	LEU	0	0.058	0.025	6.512	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.049	-0.035	7.356	0.053	0.053	0.000	0.000	0.000	0.000
7	A	12	LYS	1	1.013	1.022	2.196	-2.515	-2.700	3.987	-1.104	-2.698	0.010
8	A	13	ILE	0	-0.031	-0.003	6.174	0.000	0.000	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.000	-0.006	9.074	0.007	0.007	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.849	-0.918	6.804	-0.522	-0.522	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.008	-0.008	8.058	0.000	0.000	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.033	-0.025	10.323	0.015	0.015	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.002	-0.010	13.054	0.015	0.015	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.928	-0.950	10.652	-0.358	-0.358	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.026	-0.013	14.010	0.015	0.015	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.021	-0.013	16.292	0.013	0.013	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.833	-0.904	17.527	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.055	-0.001	18.212	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.057	-0.047	19.580	0.001	0.001	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.099	0.063	21.398	0.011	0.011	0.000	0.000	0.000	0.000
21	A	26	VAL	0	0.000	-0.015	20.710	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	27	GLN	0	-0.069	-0.032	21.536	0.000	0.000	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.892	-0.919	20.438	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.030	0.016	16.463	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	30	THR	0	0.019	-0.012	18.239	0.014	0.014	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.008	-0.008	16.319	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.010	-0.003	16.154	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.011	-0.015	17.250	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.034	0.008	11.829	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.035	-0.029	12.296	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.023	-0.007	13.081	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	37	THR	0	0.022	0.015	11.451	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.068	-0.032	6.717	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.003	0.024	9.077	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.027	0.000	9.392	0.020	0.020	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.993	0.972	11.658	0.023	0.023	0.000	0.000	0.000	0.000
37	A	42	SER	0	0.060	0.014	13.854	0.007	0.007	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.009	0.007	16.138	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.007	-0.016	11.194	0.023	0.023	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.003	-0.003	10.726	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	TYR	0	-0.014	-0.010	12.609	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	ASN	0	-0.079	-0.012	12.031	0.023	0.023	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.031	-0.009	8.785	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.003	0.007	12.442	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.976	0.974	15.121	0.006	0.006	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.037	0.003	18.032	0.005	0.005	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.011	0.005	18.349	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	GLN	0	0.050	0.034	19.718	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.820	-0.913	17.493	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.012	0.016	14.522	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.891	0.930	16.729	0.065	0.065	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.845	0.920	19.696	0.035	0.035	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.057	-0.048	15.065	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.009	0.015	15.158	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.060	0.031	16.933	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.038	-0.028	18.319	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.006	-0.003	11.429	0.009	0.009	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.046	0.011	16.712	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.005	0.009	19.046	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.932	0.966	17.618	0.097	0.097	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.874	0.944	15.385	0.214	0.214	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.020	-0.004	19.089	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	HIS	0	-0.081	-0.070	22.728	0.002	0.002	0.000	0.000	0.000	0.000
64	A	69	ASN	0	0.030	0.015	18.513	0.015	0.015	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.872	0.934	20.936	0.138	0.138	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.026	-0.011	23.904	0.006	0.006	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.834	-0.928	25.024	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.846	-0.912	21.297	-0.135	-0.135	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.036	-0.014	26.186	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.017	-0.012	29.048	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.922	-0.943	26.933	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.936	-0.961	30.889	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.768	0.890	31.305	0.070	0.070	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.939	0.947	36.020	0.036	0.036	0.000	0.000	0.000	0.000
75	A	80	MET	0	-0.003	-0.003	38.809	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	ASP	-1	-0.732	-0.839	39.475	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.896	-0.944	37.740	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	83	ALA	0	-0.002	0.005	35.167	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.005	0.001	34.988	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.024	0.016	35.924	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.009	0.015	32.275	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.000	-0.005	30.472	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.012	-0.007	31.070	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.847	-0.909	30.998	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.003	-0.001	27.362	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.014	-0.012	27.055	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	92	VAL	0	0.036	0.003	27.668	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.003	0.005	26.857	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.012	-0.010	20.045	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.024	-0.006	23.542	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.792	0.884	25.402	0.078	0.078	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.852	0.931	19.460	0.166	0.166	0.000	0.000	0.000	0.000
93	A	98	HIS	0	-0.056	-0.033	16.990	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.111	0.071	21.262	0.005	0.005	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.040	0.020	21.101	0.008	0.008	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.026	-0.025	16.646	0.004	0.004	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.016	0.000	19.893	0.009	0.009	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.867	-0.917	23.376	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.003	-0.005	20.429	0.008	0.008	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.107	-0.065	22.091	0.007	0.007	0.000	0.000	0.000	0.000
101	A	106	PHE	0	-0.055	-0.020	23.837	0.008	0.008	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.068	-0.011	22.588	0.007	0.007	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.943	0.958	26.104	0.041	0.041	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.829	-0.927	24.777	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.960	-0.988	27.227	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.792	-0.885	21.435	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	112	VAL	0	-0.016	-0.003	22.175	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.962	0.981	24.336	0.030	0.030	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.939	0.976	25.924	0.030	0.030	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.037	-0.021	22.529	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.054	0.026	24.564	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.895	-0.949	26.844	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	118	GLY	0	-0.036	-0.019	27.169	0.003	0.003	0.000	0.000	0.000	0.000
114	A	119	ILE	0	0.072	0.045	25.135	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.033	-0.014	29.058	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.853	0.916	30.611	0.039	0.039	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.036	0.045	28.837	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	CYS	0	-0.044	-0.037	32.144	0.001	0.001	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.003	-0.002	34.712	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	GLN	0	-0.006	0.004	33.189	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.006	-0.002	35.154	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.014	-0.011	37.913	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.000	-0.005	39.649	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.046	-0.009	37.737	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	TYR	0	-0.092	-0.071	41.146	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.012	0.016	45.408	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.047	-0.008	43.483	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.873	-0.958	44.662	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	134	GLY	0	-0.013	-0.015	43.776	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.850	-0.923	43.374	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.041	0.009	44.234	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.026	0.030	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.002	-0.005	38.690	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	HIS	0	-0.067	-0.044	40.205	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.049	0.029	41.619	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.059	-0.033	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.921	0.961	36.803	0.028	0.028	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.041	0.040	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.048	0.025	33.224	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.973	0.976	31.064	0.049	0.049	0.000	0.000	0.000	0.000
141	A	146	SER	0	-0.045	-0.034	34.456	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.005	0.008	36.909	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	CYS	0	-0.027	-0.005	32.382	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	149	HIS	0	0.001	-0.004	31.016	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	150	GLY	0	-0.007	0.000	32.957	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	PHE	0	0.026	0.003	34.656	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	ALA	0	0.049	0.021	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.037	-0.011	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.000	-0.002	32.793	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.841	-0.901	32.033	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	156	GLN	0	-0.034	-0.010	28.067	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.061	-0.027	31.604	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.006	0.017	34.092	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	GLY	0	-0.036	-0.023	36.255	0.003	0.003	0.000	0.000	0.000	0.000
155	A	160	PHE	0	-0.048	-0.027	36.776	0.003	0.003	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.020	0.012	40.350	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.018	-0.016	42.814	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.010	0.029	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.053	-0.042	43.589	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.814	-0.909	39.768	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.032	0.008	35.497	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.802	-0.903	34.794	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.047	-0.030	37.503	0.002	0.002	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.035	-0.028	40.272	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.020	0.013	34.186	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	HIS	1	0.788	0.861	35.293	0.063	0.063	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.065	0.043	40.063	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.009	0.009	39.708	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.019	-0.017	36.339	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.870	-0.938	40.929	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	176	THR	0	-0.090	-0.042	44.211	0.002	0.002	0.000	0.000	0.000	0.000
172	A	177	PHE	0	0.005	-0.010	39.943	0.002	0.002	0.000	0.000	0.000	0.000
173	A	178	ILE	0	0.005	0.007	40.884	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.826	0.889	44.554	0.037	0.037	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.017	0.003	47.484	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.072	-0.016	42.506	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.841	0.925	45.463	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)