FMO DATABASE

FMODB ID: J3879

Calculation Name: 2E8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E8B

Chain ID: A

ChEMBL ID:

UniProt ID: O67413

Base Structure: X-ray

Registration Date: 2023-06-21

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2129617.491511
FMO2-HF: Nuclear repulsion	2056129.667792
FMO2-HF: Total energy	-73487.823719
FMO2-MP2: Total energy	-73706.654247

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-19.03	-7.508	14.408	-8.694	-17.237	0.032

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.106 / q_NPA : 0.030

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	6	TRP	0	0.065	0.003	2.236	-7.173	-0.950	1.925	-3.478	-4.671	0.008
4	A	7	ARG	1	0.959	1.000	3.944	-0.080	0.246	0.000	-0.036	-0.290	0.000
5	A	8	LYS	1	0.920	0.974	4.399	-0.363	-0.277	-0.001	-0.027	-0.058	0.000
6	A	9	GLY	0	0.080	0.043	4.516	0.622	0.718	-0.001	-0.005	-0.090	0.000
7	A	10	SER	0	-0.116	-0.056	4.573	0.679	0.832	-0.001	-0.018	-0.133	0.000
8	A	11	LEU	0	0.045	0.008	2.261	-1.193	-0.584	4.660	-1.537	-3.733	0.002
9	A	12	SER	0	0.064	0.040	2.867	-1.017	0.247	0.457	-0.593	-1.128	0.000
10	A	13	LYS	1	0.867	0.926	4.252	-1.585	-1.571	0.001	-0.012	-0.002	0.000
11	A	14	VAL	0	0.026	0.037	6.011	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.071	-0.066	5.848	-0.787	-0.787	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.028	-0.014	8.132	0.013	0.013	0.000	0.000	0.000	0.000
14	A	17	CYS	0	-0.022	-0.002	9.776	0.011	0.011	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.016	-0.022	11.641	0.030	0.030	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.013	-0.003	14.867	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.031	-0.017	16.803	0.016	0.016	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.037	0.006	20.020	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.041	-0.004	22.997	0.006	0.006	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.055	0.018	25.738	0.001	0.001	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.864	0.926	29.370	0.041	0.041	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.025	-0.038	31.084	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	LYS	1	1.005	1.006	27.222	0.070	0.070	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.871	0.960	31.652	0.051	0.051	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.043	-0.001	33.627	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.025	0.004	37.330	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.888	-0.943	39.539	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.900	-0.939	36.481	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.787	0.880	35.121	0.038	0.038	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.070	0.032	34.146	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.047	0.022	33.682	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.023	-0.027	29.488	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.805	-0.870	29.378	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.020	-0.013	29.664	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	LYN	0	0.035	0.037	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.034	0.001	25.680	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.941	0.980	24.664	0.041	0.041	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.850	0.897	24.104	0.040	0.040	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.062	-0.013	20.716	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.034	0.025	19.906	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.812	-0.880	19.259	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.918	0.941	17.835	0.055	0.055	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.040	0.001	15.127	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.017	0.000	14.343	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.910	-0.951	14.448	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.049	-0.033	10.570	0.018	0.018	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.048	0.032	10.169	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.869	0.954	9.629	0.176	0.176	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.038	-0.035	9.367	0.011	0.011	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.060	-0.028	4.284	0.056	0.210	-0.001	-0.027	-0.126	0.000
51	A	54	PHE	0	0.022	0.013	5.619	-0.932	-0.932	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.912	0.952	7.904	0.624	0.624	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.894	-0.919	10.321	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.032	-0.019	11.603	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.040	-0.034	13.944	0.049	0.049	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.021	0.022	17.047	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.002	0.004	19.175	0.008	0.008	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.003	-0.009	21.665	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.798	0.881	25.200	0.058	0.058	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.886	-0.940	28.455	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.918	0.938	25.775	0.064	0.064	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.792	-0.878	28.139	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.813	0.945	28.290	0.061	0.061	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.021	-0.048	24.501	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.056	0.012	25.305	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.068	-0.031	24.909	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.018	0.000	21.053	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.040	-0.012	21.847	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.001	0.006	19.410	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.001	0.013	18.702	0.011	0.011	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.021	0.001	20.475	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.047	-0.020	19.951	0.007	0.007	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.022	-0.026	22.894	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.816	-0.897	25.490	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.897	-0.980	27.067	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.001	0.025	28.356	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.811	-0.903	31.834	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.871	-0.906	32.918	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.010	-0.019	29.448	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.017	0.009	28.554	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.014	-0.010	23.321	0.000	0.000	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.014	0.022	23.488	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.052	0.036	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.016	0.026	23.025	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.017	-0.013	18.423	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.045	-0.045	20.743	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.019	-0.022	22.874	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.024	-0.006	17.533	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.017	0.004	16.777	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.945	0.997	19.517	0.059	0.059	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.016	0.008	19.122	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.030	0.032	16.334	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.909	0.951	16.259	0.123	0.123	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.787	-0.879	10.941	-0.346	-0.346	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.794	-0.881	14.592	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.001	0.007	11.265	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.014	0.013	11.003	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	101	PHE	0	0.032	0.002	7.932	0.027	0.027	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.029	-0.009	10.774	0.012	0.012	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.023	-0.003	11.817	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.012	-0.033	14.716	0.012	0.012	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.022	0.006	17.762	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.903	-0.937	19.746	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.011	-0.001	16.426	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	PRO	0	-0.024	-0.019	18.101	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.023	0.005	17.697	0.011	0.011	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.018	0.028	12.453	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.939	0.957	10.549	0.099	0.099	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.901	0.946	6.629	-1.223	-1.223	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.815	-0.908	5.525	0.179	0.179	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.028	0.000	6.131	-0.418	-0.418	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.022	-0.008	6.437	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.061	-0.039	2.063	-1.963	-0.952	7.317	-2.566	-5.762	0.024
114	A	117	TYR	0	0.049	0.040	4.243	-0.643	-0.291	-0.001	-0.051	-0.301	0.000
115	A	118	VAL	0	0.003	-0.003	5.910	0.261	0.261	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.082	-0.044	2.941	-0.587	-0.021	0.049	-0.156	-0.459	-0.001
117	A	120	GLU	-1	-1.000	-0.989	3.765	-3.015	-2.347	0.004	-0.188	-0.484	-0.001
118	A	121	ASN	0	-0.058	-0.034	5.667	0.173	0.173	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.046	-0.018	8.597	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.935	0.966	10.265	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.828	-0.886	13.660	0.043	0.043	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.002	0.002	15.881	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.045	-0.008	15.366	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.008	0.024	12.154	0.023	0.023	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.040	-0.018	13.297	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.045	0.024	13.619	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.796	0.893	15.074	0.133	0.133	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.053	0.035	16.415	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.795	-0.871	18.631	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.891	0.956	21.434	0.122	0.122	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.004	0.008	19.579	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.030	-0.048	17.293	0.016	0.016	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.013	0.003	17.531	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.028	0.000	17.719	0.004	0.004	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.036	0.013	12.836	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.043	0.017	11.848	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.061	0.004	8.537	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.001	-0.034	11.686	0.038	0.038	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.063	0.022	14.343	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.824	0.884	16.283	0.064	0.064	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.801	0.887	17.569	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.029	-0.008	18.662	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.030	-0.015	21.936	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.895	-0.941	23.581	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.864	0.917	25.285	0.020	0.020	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.024	-0.024	21.458	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.854	-0.909	26.056	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.852	-0.904	28.616	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.817	0.868	28.194	0.033	0.033	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.005	0.006	26.722	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.953	0.990	31.030	0.025	0.025	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.788	0.872	33.739	0.023	0.023	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.039	0.034	34.365	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.805	-0.847	31.945	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.047	-0.069	29.689	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.818	0.876	28.372	0.033	0.033	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.065	0.017	21.916	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.001	-0.001	24.611	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.009	-0.003	26.263	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.017	0.013	22.707	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.016	0.000	19.955	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.927	0.968	23.617	0.048	0.048	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.873	-0.895	26.507	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.005	-0.010	21.778	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.025	0.036	23.044	0.007	0.007	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.103	-0.073	19.016	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.028	-0.012	15.876	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.777	-0.889	16.609	-0.106	-0.106	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.003	0.002	10.658	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.933	-0.969	14.005	-0.210	-0.210	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.065	-0.043	11.477	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	175	PRO	0	0.060	0.032	9.249	0.048	0.048	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.796	-0.924	12.590	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.926	-0.965	12.861	-0.281	-0.281	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.032	-0.027	8.114	0.011	0.011	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.803	0.924	12.787	0.205	0.205	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.023	0.005	14.218	0.035	0.035	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.048	-0.026	12.499	0.016	0.016	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.019	-0.015	14.175	0.010	0.010	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.034	0.009	17.405	0.012	0.012	0.000	0.000	0.000	0.000
181	A	184	ASN	0	0.000	-0.009	20.821	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	MET	0	0.022	0.008	23.490	0.003	0.003	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.069	-0.086	26.119	0.005	0.005	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.049	-0.048	28.936	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	LYS	1	1.083	1.122	31.869	0.048	0.048	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)