FMO DATABASE

FMODB ID: 4LG4N

Calculation Name: 1IM3-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IM3

Chain ID: D

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-702652.755621
FMO2-HF: Nuclear repulsion	664394.872156
FMO2-HF: Total energy	-38257.883465
FMO2-MP2: Total energy	-38368.685142

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(D:43:PRO)

Summations of interaction energy for fragment #1(D:43: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.
-8.462	-2.615	0.588	-2.8	-3.636	-0.005

Interaction energy analysis for fragmet #1(D:43:PRO)

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 : -0.031

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	D	44	TRP	0	-0.053	0.095	4.094	-0.608	0.013	0.002	-0.215	-0.408	0.000
4	D	45	PHE	0	0.102	-0.088	3.806	-1.945	0.230	-0.031	-1.108	-1.036	0.005
5	D	45	PHE	0	-0.049	0.083	4.867	0.091	0.091	0.000	0.000	0.000	0.000
6	D	46	GLN	0	0.006	-0.111	6.869	-0.013	-0.013	0.000	0.000	0.000	0.000
7	D	46	GLN	0	-0.082	0.094	10.519	0.057	0.057	0.000	0.000	0.000	0.000
8	D	47	ILE	0	0.125	-0.125	10.581	0.009	0.009	0.000	0.000	0.000	0.000
9	D	47	ILE	0	-0.088	0.112	12.374	-0.008	-0.008	0.000	0.000	0.000	0.000
10	D	48	GLU	0	0.018	-0.110	13.619	0.025	0.025	0.000	0.000	0.000	0.000
11	D	48	GLU	-1	-0.963	-0.835	14.235	-0.077	-0.077	0.000	0.000	0.000	0.000
12	D	49	ASP	0	0.082	-0.112	16.233	0.019	0.019	0.000	0.000	0.000	0.000
13	D	49	ASP	-1	-0.966	-0.842	19.566	-0.106	-0.106	0.000	0.000	0.000	0.000
14	D	50	ASN	0	0.122	-0.114	18.007	-0.028	-0.028	0.000	0.000	0.000	0.000
15	D	50	ASN	0	-0.139	0.068	18.348	-0.004	-0.004	0.000	0.000	0.000	0.000
16	D	51	ARG	0	0.043	-0.071	20.312	0.000	0.000	0.000	0.000	0.000	0.000
17	D	51	ARG	1	0.852	1.060	23.665	0.086	0.086	0.000	0.000	0.000	0.000
18	D	52	CYS	0	0.112	-0.117	23.883	-0.007	-0.007	0.000	0.000	0.000	0.000
19	D	52	CYS	0	-0.185	0.218	22.088	0.002	0.002	0.000	0.000	0.000	0.000
20	D	53	TYR	0	0.045	-0.080	26.361	0.002	0.002	0.000	0.000	0.000	0.000
21	D	53	TYR	0	-0.063	0.094	29.550	0.001	0.001	0.000	0.000	0.000	0.000
22	D	54	ILE	0	0.177	-0.136	30.121	-0.004	-0.004	0.000	0.000	0.000	0.000
23	D	54	ILE	0	-0.104	0.133	31.011	0.000	0.000	0.000	0.000	0.000	0.000
24	D	55	ASP	0	0.043	-0.124	32.652	0.003	0.003	0.000	0.000	0.000	0.000
25	D	55	ASP	-1	-1.027	-0.842	34.855	-0.054	-0.054	0.000	0.000	0.000	0.000
26	D	56	ASN	0	0.020	-0.117	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	56	ASN	0	-0.150	0.065	38.922	0.000	0.000	0.000	0.000	0.000	0.000
28	D	57	GLY	0	0.100	-0.078	36.206	0.001	0.001	0.000	0.000	0.000	0.000
29	D	58	LYS	0	0.103	0.019	33.167	-0.002	-0.002	0.000	0.000	0.000	0.000
30	D	58	LYS	1	0.807	1.090	33.068	0.063	0.063	0.000	0.000	0.000	0.000
31	D	59	LEU	0	0.097	-0.098	28.941	0.004	0.004	0.000	0.000	0.000	0.000
32	D	59	LEU	0	-0.090	0.103	25.776	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	60	PHE	0	0.058	-0.124	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
34	D	60	PHE	0	-0.106	0.093	28.885	0.002	0.002	0.000	0.000	0.000	0.000
35	D	61	ALA	0	0.129	-0.104	24.080	0.005	0.005	0.000	0.000	0.000	0.000
36	D	61	ALA	0	-0.078	0.121	23.251	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	62	ARG	0	0.071	-0.105	22.405	-0.004	-0.004	0.000	0.000	0.000	0.000
38	D	62	ARG	1	0.800	1.048	22.096	0.086	0.086	0.000	0.000	0.000	0.000
39	D	63	GLY	0	0.014	-0.112	18.875	0.001	0.001	0.000	0.000	0.000	0.000
40	D	64	SER	0	0.025	0.007	16.043	0.005	0.005	0.000	0.000	0.000	0.000
41	D	64	SER	0	-0.076	0.040	15.962	0.001	0.001	0.000	0.000	0.000	0.000
42	D	65	ILE	0	0.062	-0.086	11.885	0.022	0.022	0.000	0.000	0.000	0.000
43	D	65	ILE	0	-0.063	0.098	9.811	-0.020	-0.020	0.000	0.000	0.000	0.000
44	D	66	VAL	0	0.029	-0.082	10.695	-0.019	-0.019	0.000	0.000	0.000	0.000
45	D	66	VAL	0	-0.011	0.122	10.582	0.011	0.011	0.000	0.000	0.000	0.000
46	D	67	GLY	0	0.027	-0.128	6.583	-0.129	-0.129	0.000	0.000	0.000	0.000
47	D	68	ASN	0	0.099	0.059	4.677	0.018	0.071	-0.002	-0.007	-0.045	0.000
48	D	68	ASN	0	-0.107	0.054	2.656	-2.577	-0.709	0.579	-1.120	-1.328	-0.009
49	D	69	MET	0	0.056	-0.185	5.010	-0.021	-0.021	0.000	0.000	0.000	0.000
50	D	69	MET	0	-0.031	0.180	5.466	-0.010	-0.010	0.000	0.000	0.000	0.000
51	D	70	SER	0	0.094	-0.019	5.836	0.153	0.153	0.000	0.000	0.000	0.000
52	D	70	SER	0	-0.031	0.060	7.574	-0.031	-0.031	0.000	0.000	0.000	0.000
53	D	71	ARG	0	0.037	-0.083	8.112	0.084	0.084	0.000	0.000	0.000	0.000
54	D	71	ARG	1	0.878	1.054	7.384	0.537	0.537	0.000	0.000	0.000	0.000
55	D	72	PHE	0	0.026	-0.129	8.635	-0.145	-0.145	0.000	0.000	0.000	0.000
56	D	72	PHE	0	-0.015	0.113	10.656	0.007	0.007	0.000	0.000	0.000	0.000
57	D	73	VAL	0	0.055	-0.103	10.944	0.063	0.063	0.000	0.000	0.000	0.000
58	D	73	VAL	0	-0.055	0.097	12.306	0.000	0.000	0.000	0.000	0.000	0.000
59	D	74	PHE	0	0.126	-0.077	13.393	-0.057	-0.057	0.000	0.000	0.000	0.000
60	D	74	PHE	0	-0.065	0.108	15.799	0.003	0.003	0.000	0.000	0.000	0.000
61	D	75	ASP	0	0.055	-0.100	15.955	0.032	0.032	0.000	0.000	0.000	0.000
62	D	75	ASP	-1	-0.964	-0.824	16.702	-0.258	-0.258	0.000	0.000	0.000	0.000
63	D	76	PRO	0	0.020	-0.098	17.976	-0.008	-0.008	0.000	0.000	0.000	0.000
64	D	77	LYS	0	0.063	-0.024	20.659	0.011	0.011	0.000	0.000	0.000	0.000
65	D	77	LYS	1	0.758	0.999	19.268	0.222	0.222	0.000	0.000	0.000	0.000
66	D	78	ALA	0	0.160	-0.088	23.294	-0.006	-0.006	0.000	0.000	0.000	0.000
67	D	78	ALA	0	-0.052	0.122	27.835	0.002	0.002	0.000	0.000	0.000	0.000
68	D	79	ASP	0	0.101	-0.118	26.655	-0.002	-0.002	0.000	0.000	0.000	0.000
69	D	79	ASP	-1	-0.984	-0.829	25.750	-0.135	-0.135	0.000	0.000	0.000	0.000
70	D	80	TYR	0	-0.003	-0.099	27.593	0.004	0.004	0.000	0.000	0.000	0.000
71	D	80	TYR	0	-0.164	0.007	31.514	0.001	0.001	0.000	0.000	0.000	0.000
72	D	81	GLY	0	0.081	-0.055	29.914	0.007	0.007	0.000	0.000	0.000	0.000
73	D	82	GLY	0	-0.096	-0.052	29.356	0.006	0.006	0.000	0.000	0.000	0.000
74	D	83	VAL	0	0.002	-0.021	29.137	-0.008	-0.008	0.000	0.000	0.000	0.000
75	D	83	VAL	0	-0.038	0.096	30.491	0.001	0.001	0.000	0.000	0.000	0.000
76	D	84	GLY	0	0.024	-0.096	27.797	0.003	0.003	0.000	0.000	0.000	0.000
77	D	85	GLU	0	-0.004	-0.063	27.440	0.001	0.001	0.000	0.000	0.000	0.000
78	D	85	GLU	-1	-0.888	-0.752	28.846	-0.102	-0.102	0.000	0.000	0.000	0.000
79	D	86	ASN	0	0.091	-0.065	24.315	-0.005	-0.005	0.000	0.000	0.000	0.000
80	D	86	ASN	0	-0.094	0.077	23.176	-0.009	-0.009	0.000	0.000	0.000	0.000
81	D	87	LEU	0	0.108	-0.123	24.001	0.013	0.013	0.000	0.000	0.000	0.000
82	D	87	LEU	0	-0.064	0.133	24.196	0.001	0.001	0.000	0.000	0.000	0.000
83	D	88	TYR	0	0.090	-0.146	23.814	-0.015	-0.015	0.000	0.000	0.000	0.000
84	D	88	TYR	0	-0.121	0.129	24.773	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	89	VAL	0	0.006	-0.119	23.771	0.012	0.012	0.000	0.000	0.000	0.000
86	D	89	VAL	0	-0.027	0.122	21.708	-0.002	-0.002	0.000	0.000	0.000	0.000
87	D	90	HIS	0	0.167	-0.058	24.171	-0.007	-0.007	0.000	0.000	0.000	0.000
88	D	90	HIS	0	-0.071	0.108	27.078	-0.003	-0.003	0.000	0.000	0.000	0.000
89	D	91	ALA	0	0.089	-0.083	22.577	-0.009	-0.009	0.000	0.000	0.000	0.000
90	D	91	ALA	0	-0.072	0.075	22.826	0.001	0.001	0.000	0.000	0.000	0.000
91	D	92	ASP	0	0.127	-0.112	22.619	-0.009	-0.009	0.000	0.000	0.000	0.000
92	D	92	ASP	-1	-1.019	-0.857	26.538	-0.077	-0.077	0.000	0.000	0.000	0.000
93	D	93	ASP	0	0.016	-0.116	23.692	0.006	0.006	0.000	0.000	0.000	0.000
94	D	93	ASP	-1	-0.919	-0.800	23.902	-0.100	-0.100	0.000	0.000	0.000	0.000
95	D	94	VAL	0	0.074	-0.113	19.440	-0.007	-0.007	0.000	0.000	0.000	0.000
96	D	94	VAL	0	-0.085	0.091	17.517	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	95	GLU	0	0.064	-0.127	18.348	0.004	0.004	0.000	0.000	0.000	0.000
98	D	95	GLU	-1	-1.040	-0.839	18.702	-0.086	-0.086	0.000	0.000	0.000	0.000
99	D	96	PHE	0	0.109	-0.096	14.403	-0.017	-0.017	0.000	0.000	0.000	0.000
100	D	96	PHE	0	-0.093	0.074	9.947	-0.005	-0.005	0.000	0.000	0.000	0.000
101	D	97	VAL	0	0.001	-0.140	13.427	0.017	0.017	0.000	0.000	0.000	0.000
102	D	97	VAL	0	-0.067	0.140	13.720	0.002	0.002	0.000	0.000	0.000	0.000
103	D	98	PRO	0	-0.006	-0.113	10.914	-0.019	-0.019	0.000	0.000	0.000	0.000
104	D	99	GLY	0	-0.032	-0.028	7.829	0.053	0.053	0.000	0.000	0.000	0.000
105	D	100	GLU	0	0.075	-0.022	8.791	0.074	0.074	0.000	0.000	0.000	0.000
106	D	100	GLU	-1	-1.037	-0.860	11.991	0.024	0.024	0.000	0.000	0.000	0.000
107	D	101	SER	0	0.077	-0.107	10.372	-0.024	-0.024	0.000	0.000	0.000	0.000
108	D	101	SER	0	-0.023	0.092	12.729	0.012	0.012	0.000	0.000	0.000	0.000
109	D	102	LEU	0	0.163	-0.062	11.700	0.022	0.022	0.000	0.000	0.000	0.000
110	D	102	LEU	0	-0.153	0.097	11.755	-0.014	-0.014	0.000	0.000	0.000	0.000
111	D	103	LYS	0	0.000	-0.133	13.345	-0.020	-0.020	0.000	0.000	0.000	0.000
112	D	103	LYS	1	0.891	1.100	15.780	0.095	0.095	0.000	0.000	0.000	0.000
113	D	104	TRP	0	0.090	-0.082	16.848	0.003	0.003	0.000	0.000	0.000	0.000
114	D	104	TRP	0	-0.079	0.125	14.841	-0.011	-0.011	0.000	0.000	0.000	0.000
115	D	105	ASN	0	0.137	-0.089	19.814	0.005	0.005	0.000	0.000	0.000	0.000
116	D	105	ASN	0	-0.139	0.060	23.160	0.003	0.003	0.000	0.000	0.000	0.000
117	D	106	VAL	0	0.187	-0.082	23.504	0.010	0.010	0.000	0.000	0.000	0.000
118	D	106	VAL	0	-0.135	0.101	22.549	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	107	ARG	0	0.076	-0.084	25.118	0.002	0.002	0.000	0.000	0.000	0.000
120	D	107	ARG	1	0.712	0.985	26.522	0.085	0.085	0.000	0.000	0.000	0.000
121	D	108	ASN	0	0.058	-0.072	28.867	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	108	ASN	0	-0.140	0.019	32.325	0.003	0.003	0.000	0.000	0.000	0.000
123	D	109	LEU	0	0.266	-0.064	28.783	0.006	0.006	0.000	0.000	0.000	0.000
124	D	109	LEU	0	-0.135	0.110	26.396	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	110	ASP	0	0.143	-0.093	30.247	-0.002	-0.002	0.000	0.000	0.000	0.000
126	D	110	ASP	-1	-0.982	-0.844	33.623	-0.071	-0.071	0.000	0.000	0.000	0.000
127	D	111	VAL	0	-0.002	-0.137	31.380	-0.005	-0.005	0.000	0.000	0.000	0.000
128	D	111	VAL	0	-0.046	0.135	29.356	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	112	MET	0	0.071	-0.129	32.289	0.006	0.006	0.000	0.000	0.000	0.000
130	D	112	MET	0	-0.072	0.131	34.008	0.000	0.000	0.000	0.000	0.000	0.000
131	D	113	PRO	0	-0.007	-0.120	34.328	-0.002	-0.002	0.000	0.000	0.000	0.000
132	D	114	ILE	0	0.086	-0.046	35.494	0.001	0.001	0.000	0.000	0.000	0.000
133	D	114	ILE	0	-0.082	0.126	34.584	0.001	0.001	0.000	0.000	0.000	0.000
134	D	115	PHE	0	0.114	-0.066	31.509	-0.003	-0.003	0.000	0.000	0.000	0.000
135	D	115	PHE	0	-0.103	0.098	26.569	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	116	GLU	0	0.093	-0.114	30.530	0.006	0.006	0.000	0.000	0.000	0.000
137	D	116	GLU	-1	-1.073	-0.852	30.386	-0.096	-0.096	0.000	0.000	0.000	0.000
138	D	117	THR	0	-0.045	-0.096	26.626	0.005	0.005	0.000	0.000	0.000	0.000
139	D	117	THR	0	-0.052	0.032	25.799	-0.005	-0.005	0.000	0.000	0.000	0.000
140	D	118	LEU	0	0.165	-0.053	23.877	0.001	0.001	0.000	0.000	0.000	0.000
141	D	118	LEU	0	-0.118	0.086	21.739	0.001	0.001	0.000	0.000	0.000	0.000
142	D	119	ALA	0	0.098	-0.105	21.301	-0.007	-0.007	0.000	0.000	0.000	0.000
143	D	119	ALA	0	-0.097	0.119	21.292	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	120	LEU	0	0.111	-0.120	18.252	0.008	0.008	0.000	0.000	0.000	0.000
145	D	120	LEU	0	-0.135	0.114	16.441	0.002	0.002	0.000	0.000	0.000	0.000
146	D	121	ARG	0	0.118	-0.071	15.516	-0.029	-0.029	0.000	0.000	0.000	0.000
147	D	121	ARG	1	0.793	1.029	14.456	0.366	0.366	0.000	0.000	0.000	0.000
148	D	122	LEU	0	0.013	-0.132	12.354	0.048	0.048	0.000	0.000	0.000	0.000
149	D	122	LEU	0	-0.041	0.125	11.654	-0.007	-0.007	0.000	0.000	0.000	0.000
150	D	123	VAL	0	0.080	-0.053	9.554	-0.058	-0.058	0.000	0.000	0.000	0.000
151	D	123	VAL	0	-0.128	0.071	8.977	0.016	0.016	0.000	0.000	0.000	0.000
152	D	124	LEU	0	0.136	-0.146	6.858	0.199	0.199	0.000	0.000	0.000	0.000
153	D	124	LEU	0	-0.070	0.125	6.289	0.009	0.009	0.000	0.000	0.000	0.000
154	D	125	GLN	0	-0.008	-0.148	4.060	-0.365	-0.248	0.001	-0.026	-0.092	0.000
155	D	125	GLN	0	-0.055	0.147	3.434	-0.386	-0.010	0.013	-0.094	-0.294	0.000
156	D	126	GLY	0	-0.054	-0.141	5.012	-0.155	-0.069	-0.001	-0.002	-0.083	0.000
157	D	127	ASP	0	0.115	-0.002	5.583	0.310	0.310	0.000	0.000	0.000	0.000
158	D	127	ASP	-1	-0.983	-0.819	3.601	-3.673	-3.122	0.027	-0.228	-0.350	-0.001
159	D	128	VAL	0	0.077	-0.097	6.670	0.055	0.055	0.000	0.000	0.000	0.000
160	D	128	VAL	0	-0.100	0.061	10.630	0.030	0.030	0.000	0.000	0.000	0.000
161	D	129	ILE	0	-0.041	-0.125	10.185	-0.027	-0.027	0.000	0.000	0.000	0.000
162	D	129	ILE	0	-0.022	0.126	8.954	0.010	0.010	0.000	0.000	0.000	0.000
163	D	130	TRP	0	0.104	-0.101	11.751	0.014	0.014	0.000	0.000	0.000	0.000
164	D	130	TRP	0	-0.079	0.094	15.078	0.013	0.013	0.000	0.000	0.000	0.000
165	D	131	LEU	0	0.027	-0.108	15.415	-0.007	-0.007	0.000	0.000	0.000	0.000
166	D	131	LEU	0	-0.051	0.111	13.660	0.002	0.002	0.000	0.000	0.000	0.000
167	D	132	ARG	0	0.142	-0.076	17.258	0.004	0.004	0.000	0.000	0.000	0.000
168	D	132	ARG	1	0.856	1.075	20.992	0.145	0.145	0.000	0.000	0.000	0.000
169	D	133	CYS	0	0.047	-0.117	21.046	0.000	0.000	0.000	0.000	0.000	0.000
170	D	134	VAL	0	0.102	-0.121	23.430	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	134	VAL	0	-0.083	0.114	26.132	0.000	0.000	0.000	0.000	0.000	0.000
172	D	135	PRO	0	-0.028	-0.102	27.183	0.003	0.003	0.000	0.000	0.000	0.000
173	D	136	GLU	0	0.097	0.003	29.454	0.002	0.002	0.000	0.000	0.000	0.000
174	D	136	GLU	-1	-1.088	-0.985	28.733	-0.075	-0.075	0.000	0.000	0.000	0.000
175	D	137	LEU	0	-0.001	0.004	31.471	0.002	0.002	0.000	0.000	0.000	0.000
176	D	137	LEU	0	0.009	0.005	33.296	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:43:PRO)