FMO DATABASE

FMODB ID: RQ4Q8

Calculation Name: 1EB6-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EB6

Chain ID: A

ChEMBL ID:

UniProt ID: P46076

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1794768.111503
FMO2-HF: Nuclear repulsion	1726921.448045
FMO2-HF: Total energy	-67846.663458
FMO2-MP2: Total energy	-68042.238158

3D Structure Molmil

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:1:THR)

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

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.
-372.118	-366.563	56.343	-28.28	-33.617	-0.239

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.725 / q_NPA : 0.843

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	3	VAL	0	0.012	0.003	2.338	6.476	7.986	1.263	-0.748	-2.025	0.000
4	A	4	THR	0	0.006	0.003	3.962	3.734	3.889	0.004	-0.039	-0.120	0.000
14	A	14	LEU	0	0.039	0.030	4.574	-0.515	-0.423	-0.001	-0.004	-0.086	0.000
18	A	18	LEU	0	0.001	0.005	2.584	-0.789	-0.150	0.605	-0.210	-1.034	-0.001
65	A	65	GLU	-1	-0.765	-0.838	2.284	-111.793	-109.090	6.826	-4.615	-4.914	-0.040
66	A	66	ALA	0	0.008	-0.002	2.066	-35.350	-34.656	5.583	-3.216	-3.061	-0.039
67	A	67	GLY	0	-0.026	-0.010	4.569	0.404	0.514	-0.001	-0.014	-0.095	0.000
68	A	68	SER	0	-0.067	-0.039	2.413	-7.163	-5.916	2.316	-1.591	-1.972	-0.016
69	A	69	THR	0	0.032	0.014	1.881	-29.182	-29.478	8.101	-4.112	-3.693	-0.047
70	A	70	SER	0	-0.021	-0.018	4.210	3.836	4.117	-0.001	-0.063	-0.218	0.000
71	A	71	GLY	0	-0.010	-0.001	3.242	12.034	12.711	0.002	-0.262	-0.418	0.000
72	A	72	GLY	0	-0.027	0.005	1.873	-35.382	-38.386	9.079	-2.921	-3.153	-0.045
73	A	73	SER	0	-0.052	-0.040	3.694	7.393	7.493	0.000	-0.012	-0.088	0.000
74	A	74	THR	0	-0.046	-0.036	1.718	-1.914	-6.971	14.786	-5.662	-4.067	-0.046
75	A	75	THR	0	-0.044	-0.008	2.443	-10.082	-8.367	3.355	-2.241	-2.829	-0.016
76	A	76	TYR	0	0.012	-0.013	2.400	-0.667	1.358	3.378	-1.713	-3.690	0.011
77	A	77	HIS	1	0.774	0.849	3.965	24.780	25.002	0.014	-0.095	-0.140	0.001
98	A	99	GLU	-1	-0.708	-0.788	5.185	-29.115	-29.061	-0.001	-0.001	-0.051	0.000
99	A	100	ILE	0	0.029	0.019	4.165	2.075	2.201	-0.001	-0.010	-0.115	0.000
128	A	130	PHE	0	-0.004	-0.007	2.443	-3.276	-1.714	1.036	-0.751	-1.848	-0.001
5	A	5	ASP	-1	-0.847	-0.911	7.513	-21.694	-21.694	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.013	0.017	7.663	0.255	0.255	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.958	0.949	10.997	17.743	17.743	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.011	0.012	14.540	0.205	0.205	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.854	-0.925	14.166	-17.441	-17.441	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.043	0.034	12.617	-0.459	-0.459	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.897	-0.957	9.016	-24.650	-24.650	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.006	-0.007	9.684	-2.395	-2.395	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.050	-0.005	11.530	-0.387	-0.387	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.014	-0.032	6.675	-2.122	-2.122	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.042	-0.022	7.875	-0.763	-0.763	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.003	0.001	8.278	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.020	-0.022	6.412	-0.324	-0.324	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.056	-0.031	9.102	1.711	1.711	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.028	0.021	7.927	1.285	1.285	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.024	0.010	8.181	1.081	1.081	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.901	0.957	9.938	22.509	22.509	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.031	0.014	13.246	1.013	1.013	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.033	0.016	11.223	1.239	1.239	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.019	-0.012	11.879	1.745	1.745	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.019	-0.013	14.618	1.522	1.522	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.024	0.015	16.390	1.030	1.030	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.006	-0.005	15.520	0.789	0.789	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.933	-0.961	17.599	-14.299	-14.299	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.017	-0.008	20.269	0.906	0.906	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.006	0.013	20.219	0.651	0.651	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.810	-0.880	18.479	-16.299	-16.299	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.114	-0.060	22.921	0.692	0.692	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.011	0.020	24.812	0.452	0.452	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.837	-0.907	26.312	-10.188	-10.188	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.926	-0.960	27.572	-10.364	-10.364	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.053	-0.042	29.316	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.789	0.855	25.449	11.226	11.226	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.027	0.020	21.942	-0.476	-0.476	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.943	-0.977	25.649	-10.049	-10.049	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.799	-0.864	27.208	-11.204	-11.204	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.059	-0.039	22.448	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.017	-0.008	18.863	-0.320	-0.320	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.769	0.879	24.712	10.788	10.788	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.024	-0.032	27.249	0.525	0.525	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.037	0.023	28.211	-0.382	-0.382	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.826	-0.861	28.097	-11.638	-11.638	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.059	0.008	25.925	-0.755	-0.755	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.044	0.003	23.204	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.003	-0.038	23.579	-0.788	-0.788	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.829	0.908	22.334	11.343	11.343	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.013	-0.014	21.184	-0.716	-0.716	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.018	-0.010	19.260	-0.557	-0.557	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.010	0.005	17.685	-1.165	-1.165	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.019	0.010	16.545	-1.333	-1.333	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.915	-0.940	15.419	-18.398	-18.398	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.887	0.946	13.059	17.144	17.144	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.001	0.005	11.629	-2.721	-2.721	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.769	0.831	11.315	16.717	16.717	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.063	-0.017	9.486	-2.017	-2.017	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.040	0.006	7.426	-5.553	-5.553	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.011	-0.006	6.693	-5.360	-5.360	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.897	0.947	6.721	25.702	25.702	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.002	0.014	8.815	1.675	1.675	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.669	-0.828	11.689	-18.055	-18.055	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.069	-0.021	11.275	0.919	0.919	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.148	-0.111	11.354	1.047	1.047	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.027	0.003	16.388	0.845	0.845	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.064	-0.049	14.332	0.855	0.855	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.049	-0.006	10.531	0.144	0.144	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.914	-0.941	17.551	-12.231	-12.231	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.026	-0.039	20.245	-0.262	-0.262	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.046	-0.032	21.252	0.307	0.307	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.004	0.029	15.701	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.030	0.009	14.480	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.008	-0.012	10.199	-0.705	-0.705	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.002	-0.021	11.154	0.726	0.726	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.022	-0.024	7.954	-2.934	-2.934	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.039	-0.011	9.428	2.119	2.119	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.053	0.020	10.060	-1.620	-1.620	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.051	-0.034	11.328	-0.996	-0.996	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.820	0.890	10.114	21.776	21.776	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.009	0.020	6.361	-2.132	-2.132	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.018	-0.008	6.618	-0.510	-0.510	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.035	0.035	8.276	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.895	-0.955	14.337	-15.329	-15.329	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.001	0.009	16.386	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.012	-0.013	8.536	0.393	0.393	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.070	-0.070	10.232	-0.683	-0.683	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.036	-0.014	15.797	0.356	0.356	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.965	-0.986	18.590	-12.199	-12.199	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.049	0.003	14.006	0.188	0.188	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.032	-0.005	17.198	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.058	0.005	14.416	-0.615	-0.615	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.016	-0.015	14.492	-1.018	-1.018	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.007	0.001	17.226	0.946	0.946	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.066	-0.042	20.046	0.404	0.404	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.926	0.959	22.972	11.104	11.104	0.000	0.000	0.000	0.000
115	A	177	CYS	-1	-0.799	-0.885	23.085	-11.699	-11.699	0.000	0.000	0.000	0.000
116	A	118	HIS	1	0.886	0.942	22.280	12.274	12.274	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.032	0.005	21.882	0.058	0.058	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.040	0.014	17.233	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.779	-0.857	14.691	-17.510	-17.510	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.018	0.019	11.336	-1.384	-1.384	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.010	0.010	10.133	-1.761	-1.761	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.038	-0.058	10.493	-1.653	-1.653	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.009	-0.002	11.179	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.005	-0.001	5.427	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.051	-0.022	7.714	-2.812	-2.812	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.014	-0.019	9.958	-0.643	-0.643	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.761	-0.837	8.176	-23.068	-23.068	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.050	-0.026	7.395	0.681	0.681	0.000	0.000	0.000	0.000
130	A	132	HIS	1	0.799	0.889	10.102	21.854	21.854	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.009	0.005	6.920	1.069	1.069	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.020	-0.022	8.870	-0.632	-0.632	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.032	-0.019	9.259	1.098	1.098	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.047	-0.007	6.070	-2.602	-2.602	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.031	-0.060	8.675	1.443	1.443	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.042	0.016	12.377	0.632	0.632	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.005	-0.003	15.064	0.606	0.606	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.004	0.012	12.973	-0.724	-0.724	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.052	-0.050	13.485	1.165	1.165	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.925	-0.965	15.108	-14.613	-14.613	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.875	-0.934	16.513	-17.580	-17.580	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.042	-0.014	19.113	0.683	0.683	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.010	-0.015	21.829	0.734	0.734	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.003	0.019	17.351	-0.764	-0.764	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.050	0.019	21.321	0.618	0.618	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.087	-0.081	23.131	0.133	0.133	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.872	-0.923	25.249	-10.282	-10.282	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.026	-0.016	25.447	0.118	0.118	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.011	0.012	22.321	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.000	-0.006	24.193	0.065	0.065	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.061	-0.037	26.816	0.373	0.373	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.029	0.017	23.422	0.324	0.324	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.045	-0.047	27.727	0.215	0.215	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.063	0.028	26.566	-0.380	-0.380	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.015	-0.009	24.976	-0.245	-0.245	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.802	-0.876	23.558	-12.128	-12.128	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.016	0.000	22.124	-0.669	-0.669	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.023	-0.005	20.182	-0.783	-0.783	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.065	-0.042	18.580	-1.628	-1.628	0.000	0.000	0.000	0.000
160	A	162	ASN	0	0.058	0.029	18.432	-0.458	-0.458	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.013	0.011	14.164	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.798	-0.903	15.691	-16.318	-16.318	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.018	0.018	17.792	0.160	0.160	0.000	0.000	0.000	0.000
164	A	166	TYR	0	-0.049	-0.034	14.937	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.003	0.009	14.664	-0.169	-0.169	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.042	-0.019	16.157	0.482	0.482	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.023	0.015	18.858	0.661	0.661	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.015	0.002	16.218	0.343	0.343	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.000	0.003	18.100	0.898	0.898	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.013	0.012	19.517	0.469	0.469	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.016	-0.010	20.701	0.570	0.570	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.936	-0.951	19.232	-15.297	-15.297	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.080	-0.049	21.400	0.627	0.627	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.835	0.931	24.154	13.379	13.379	0.000	0.000	0.000	0.000

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