FMO DATABASE

FMODB ID: LZ8J9

Calculation Name: 1ILW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ILW

Chain ID: A

ChEMBL ID:

UniProt ID: O58727

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1961555.358478
FMO2-HF: Nuclear repulsion	1891289.491564
FMO2-HF: Total energy	-70265.866914
FMO2-MP2: Total energy	-70471.461257

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-4.778	1.464	12.605	-7.618	-11.227	-0.027

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.005

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	4	GLU	-1	-0.948	-0.962	2.712	-3.087	0.429	0.112	-1.720	-1.908	0.007
4	A	5	ALA	0	0.049	0.012	2.978	-1.716	-0.466	0.195	-0.708	-0.737	-0.007
5	A	6	LEU	0	-0.047	-0.010	5.629	0.128	0.128	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.003	-0.018	8.899	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.022	-0.032	11.676	0.019	0.019	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.016	-0.019	14.507	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.701	-0.843	17.555	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.007	0.018	18.758	0.006	0.006	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.009	-0.009	20.646	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.903	0.950	23.318	0.056	0.056	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.751	-0.878	26.719	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.053	-0.016	24.053	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.028	0.005	24.002	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.002	-0.007	28.283	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.006	0.002	31.609	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.024	0.004	31.026	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.045	-0.027	32.019	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.090	-0.054	29.866	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.035	0.006	30.084	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.033	0.007	26.647	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.004	0.000	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.920	-0.970	30.343	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.013	0.005	26.802	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.838	-0.952	25.337	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.883	0.942	26.031	0.023	0.023	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.027	-0.006	21.430	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.026	0.030	21.234	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.017	-0.008	20.504	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.892	0.952	18.956	0.046	0.046	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.041	0.019	16.326	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.100	0.043	15.800	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.934	-0.963	15.753	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.039	-0.042	13.351	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.036	0.025	11.355	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.930	0.974	10.925	0.079	0.079	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.936	0.982	11.974	0.069	0.069	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.050	-0.045	6.951	0.018	0.018	0.000	0.000	0.000	0.000
40	A	41	LYS	1	1.000	1.005	7.254	0.196	0.196	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.984	-0.989	8.382	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.826	0.921	7.153	0.098	0.098	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.021	0.024	5.168	0.072	0.072	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.055	-0.017	2.954	-2.449	-0.448	0.461	-0.961	-1.501	-0.007
45	A	46	LEU	0	0.031	0.019	2.591	-2.303	-0.552	0.991	-0.614	-2.128	-0.004
46	A	47	ILE	0	-0.004	-0.007	3.558	0.392	0.455	0.018	0.035	-0.115	0.000
47	A	48	VAL	0	0.005	0.008	7.345	0.018	0.018	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.019	0.026	9.941	0.023	0.023	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.030	-0.028	13.637	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.891	0.944	16.125	0.056	0.056	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.805	-0.917	19.681	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	TRP	0	-0.025	-0.019	22.072	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	54	HIS	1	0.896	0.957	24.048	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.014	0.042	27.565	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.744	-0.872	30.401	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.019	0.008	33.889	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.032	0.021	28.253	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.016	0.016	30.585	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.073	-0.030	30.575	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.001	-0.019	30.727	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.972	0.990	35.048	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.958	-0.966	37.781	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.771	0.883	34.692	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.015	-0.010	39.127	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.008	0.016	35.738	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.023	-0.023	33.588	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	TRP	0	-0.043	-0.029	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.008	0.014	34.227	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.875	0.916	33.564	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	HIS	1	0.860	0.922	28.012	0.010	0.010	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.069	-0.031	25.163	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.036	-0.004	27.121	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.028	-0.033	25.914	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.019	-0.018	26.734	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.030	-0.011	28.394	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.076	0.011	28.104	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.039	0.032	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.029	-0.018	24.835	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.911	-0.937	23.424	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.005	-0.003	17.194	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.020	-0.017	21.245	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.067	-0.024	16.635	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.914	-0.968	17.691	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.081	-0.047	12.970	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.038	-0.016	9.832	0.023	0.023	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.900	-0.962	12.535	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.935	-0.961	7.768	-0.627	-0.627	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.038	-0.009	8.491	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.004	-0.007	7.757	0.056	0.056	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.009	-0.009	10.498	0.037	0.037	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.024	-0.011	11.899	0.023	0.023	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.002	-0.001	15.167	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.836	0.912	18.866	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.038	-0.039	20.920	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.088	0.016	22.457	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.916	-0.967	25.354	0.014	0.014	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.050	0.001	28.299	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.772	-0.886	31.322	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.771	0.964	23.111	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.883	-0.959	27.279	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.050	-0.035	22.073	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.041	0.038	23.274	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.013	-0.022	18.630	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.013	-0.006	16.125	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.044	-0.039	12.283	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.856	-0.931	16.651	0.049	0.049	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.029	-0.010	20.219	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.054	-0.035	15.944	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.839	-0.919	13.511	0.101	0.101	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.044	-0.011	10.123	0.042	0.042	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.050	0.005	10.361	0.065	0.065	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.936	0.959	10.499	-0.131	-0.131	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.068	0.045	7.375	0.116	0.116	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.003	0.009	6.065	0.191	0.191	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.866	0.917	5.725	0.172	0.172	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.035	-0.001	7.522	0.286	0.286	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.080	-0.045	2.439	-2.861	-1.816	1.090	-0.658	-1.478	0.000
118	A	119	GLY	0	0.020	0.015	2.534	9.939	5.562	9.683	-2.720	-2.585	-0.016
119	A	120	VAL	0	-0.039	-0.007	3.223	-1.923	-1.125	0.056	-0.253	-0.600	0.000
120	A	121	LYS	1	0.875	0.916	5.106	-0.904	-0.709	-0.001	-0.019	-0.175	0.000
121	A	122	ARG	1	0.828	0.910	6.793	-0.289	-0.289	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.010	0.013	7.067	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.015	-0.018	8.540	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.001	0.017	11.235	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.029	-0.002	14.231	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.039	0.015	16.611	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.011	0.001	19.337	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.039	0.015	22.104	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.009	-0.024	22.974	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.735	-0.879	23.973	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.035	-0.014	25.364	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	CYS	0	0.004	-0.001	20.982	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.005	0.032	18.894	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.908	0.924	19.510	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.031	-0.004	21.154	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.045	0.019	15.345	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.003	-0.002	16.506	0.018	0.018	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.020	-0.024	17.527	0.018	0.018	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.772	-0.873	17.485	0.092	0.092	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.044	-0.021	13.467	0.024	0.024	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.012	0.000	14.851	0.032	0.032	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.859	0.935	17.316	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.087	-0.031	14.215	0.022	0.022	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.038	0.028	14.625	0.047	0.047	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.060	-0.014	8.654	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.837	-0.863	11.514	0.121	0.121	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.026	-0.010	11.668	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.104	-0.116	11.848	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.011	-0.009	14.491	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.019	0.000	13.006	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.995	0.989	17.220	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.866	-0.920	19.730	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.012	-0.014	17.826	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.004	0.013	19.255	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.910	0.963	21.514	0.022	0.022	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.015	-0.007	25.073	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.058	-0.029	27.522	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.946	0.959	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.085	0.042	31.814	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.883	-0.942	31.921	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.967	-0.987	31.074	0.010	0.010	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.896	-0.948	27.354	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.909	-0.959	27.766	0.009	0.009	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.985	1.002	28.996	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.029	0.032	25.592	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.042	-0.033	22.881	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.951	-0.977	24.927	0.023	0.023	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.827	-0.901	26.211	0.041	0.041	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.023	-0.001	21.355	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.959	0.986	22.484	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.097	-0.053	23.647	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.943	0.972	23.139	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.015	0.012	20.744	0.009	0.009	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.061	-0.028	17.363	0.009	0.009	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.918	0.974	16.093	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.007	0.001	17.582	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.037	-0.019	15.423	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.008	0.002	17.968	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.002	0.006	12.116	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)