FMO DATABASE

FMODB ID: R85R8

Calculation Name: 2EEN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEN

Chain ID: A

ChEMBL ID:

UniProt ID: O59483

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2112525.267938
FMO2-HF: Nuclear repulsion	2038873.365839
FMO2-HF: Total energy	-73651.902099
FMO2-MP2: Total energy	-73871.764131

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:TYR)

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

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.
-34.576	-29.364	26.778	-13.616	-18.373	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.061

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	VAL	0	-0.054	-0.029	3.780	0.155	1.720	-0.006	-0.526	-1.033	0.001
4	A	5	GLU	-1	-0.888	-0.944	5.090	-0.321	-0.250	-0.001	-0.003	-0.067	0.000
5	A	6	LEU	0	-0.070	-0.026	8.146	0.313	0.313	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.837	0.927	11.451	0.201	0.201	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.010	0.008	14.649	0.043	0.043	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.124	-0.069	18.239	0.013	0.013	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.018	0.001	21.652	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.014	-0.009	23.645	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.845	-0.943	26.855	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.953	-0.964	28.704	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.003	-0.004	22.456	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.059	-0.053	22.603	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.891	-0.963	25.760	-0.211	-0.211	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.927	0.985	26.045	0.294	0.294	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.019	0.001	21.603	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.832	0.920	24.390	0.194	0.194	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.911	-0.931	26.867	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.142	-0.075	23.669	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.053	-0.042	20.749	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.892	-0.928	22.226	-0.291	-0.291	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.002	-0.003	22.209	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.071	-0.015	16.902	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.855	0.900	18.529	0.227	0.227	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.994	1.003	21.903	0.117	0.117	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.801	-0.893	18.218	-0.213	-0.213	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.013	0.013	22.408	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.062	-0.057	16.374	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.804	-0.876	21.378	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.788	-0.883	18.041	0.039	0.039	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.008	0.012	20.590	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.021	0.008	14.766	0.028	0.028	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.033	0.004	18.797	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.014	0.024	19.067	0.074	0.074	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.002	-0.001	17.313	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.010	-0.001	20.284	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.065	-0.043	21.574	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.811	0.887	13.917	-0.915	-0.915	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.788	-0.863	20.166	0.394	0.394	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.030	-0.001	15.280	0.048	0.048	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.049	-0.049	15.756	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.875	0.929	17.653	-0.401	-0.401	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.067	-0.067	13.760	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.777	-0.869	11.145	0.974	0.974	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.727	-0.762	10.821	1.240	1.240	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.002	-0.010	12.120	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.022	0.013	12.966	0.104	0.104	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.902	0.946	11.955	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.010	0.032	16.742	0.032	0.032	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.818	0.883	13.859	0.037	0.037	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.007	0.015	18.792	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.848	0.928	15.007	0.098	0.098	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.828	0.891	21.016	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.024	0.005	20.699	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.003	0.000	24.915	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.006	0.007	27.803	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.020	-0.007	24.892	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.008	-0.021	24.457	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.835	-0.915	18.898	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.017	-0.001	20.209	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.026	0.031	14.877	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.013	0.008	16.126	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.052	-0.077	10.528	0.043	0.043	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.066	-0.069	8.415	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.871	0.930	8.208	0.208	0.208	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.020	0.011	6.625	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.006	0.000	6.993	-0.321	-0.321	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.811	0.899	6.280	-0.149	-0.149	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.066	-0.036	2.652	-0.617	0.445	1.482	-0.479	-2.065	0.007
71	A	72	ASP	-1	-0.749	-0.840	6.661	-0.239	-0.239	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.964	-1.014	8.793	0.302	0.302	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.930	0.964	11.387	0.075	0.075	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.013	-0.001	7.695	-0.233	-0.233	0.000	0.000	0.000	0.000
75	A	76	LYN	0	-0.031	-0.004	8.936	0.377	0.377	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.030	0.021	2.621	-0.951	-0.313	0.578	-0.276	-0.940	0.000
77	A	78	ARG	1	0.820	0.906	3.892	0.052	0.499	0.002	-0.065	-0.384	0.000
78	A	79	LEU	0	0.017	0.027	2.561	-3.407	-1.119	0.478	-0.859	-1.907	-0.003
79	A	80	GLU	-1	-0.831	-0.933	3.667	-1.251	-1.095	0.023	0.017	-0.196	0.000
80	A	81	ILE	0	-0.029	-0.012	6.657	0.459	0.459	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.863	-0.899	9.414	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.025	-0.004	11.423	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.906	-0.962	14.743	0.056	0.056	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.093	-0.046	17.360	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.008	-0.012	20.615	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.945	-0.966	23.151	0.102	0.102	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.916	-0.965	25.467	0.156	0.156	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.053	0.013	23.962	0.018	0.018	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.899	-0.957	25.831	0.132	0.132	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.941	0.976	27.598	-0.141	-0.141	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.008	0.012	20.875	0.015	0.015	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.010	-0.004	23.775	0.023	0.023	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.955	-0.972	26.048	0.177	0.177	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.034	-0.017	23.772	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.003	-0.006	20.440	0.022	0.022	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.852	-0.916	24.285	0.221	0.221	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.890	0.929	27.429	-0.184	-0.184	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.053	-0.021	22.903	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.024	-0.019	25.067	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.037	-0.018	18.463	0.020	0.020	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.858	0.946	23.463	-0.280	-0.280	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.807	-0.879	23.656	0.168	0.168	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.058	-0.020	21.290	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.022	-0.036	22.602	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.855	0.909	22.597	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.044	-0.021	19.966	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.051	0.037	22.244	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.897	0.969	17.202	0.120	0.120	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.057	-0.015	23.270	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.855	0.894	14.053	0.385	0.385	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.891	-0.917	21.036	-0.202	-0.202	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.905	0.954	15.364	0.330	0.330	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.005	-0.019	18.586	0.049	0.049	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.036	0.004	16.743	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.030	-0.002	15.929	0.043	0.043	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.835	-0.929	14.435	-0.951	-0.951	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.952	0.973	12.658	0.921	0.921	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.039	-0.021	10.746	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.006	0.022	10.139	-0.301	-0.301	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.003	-0.002	12.483	0.258	0.258	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.034	0.027	13.845	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.027	-0.030	15.368	0.049	0.049	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.020	0.008	17.777	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.748	-0.845	17.474	-0.293	-0.293	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.849	-0.907	20.977	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.015	-0.031	20.451	0.014	0.014	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.877	-0.949	23.653	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.036	-0.023	25.797	0.012	0.012	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.112	-0.058	21.682	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.004	0.010	25.466	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.833	0.920	23.945	0.129	0.129	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.017	-0.011	18.717	0.016	0.016	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.003	0.007	17.791	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.861	-0.935	13.041	-0.441	-0.441	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.007	-0.010	12.029	0.048	0.048	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.915	-0.954	8.585	-1.337	-1.337	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.009	-0.016	7.216	0.328	0.328	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.015	0.014	4.176	-1.268	-0.971	0.000	-0.082	-0.215	0.000
139	A	140	VAL	0	-0.019	-0.001	2.462	0.168	2.482	1.001	-1.110	-2.206	-0.006
140	A	141	LYS	1	0.915	0.963	1.690	-3.364	-14.237	22.185	-7.634	-3.678	-0.053
141	A	142	GLU	-1	-0.919	-0.983	3.291	-7.722	-5.862	0.065	-0.761	-1.163	-0.006
142	A	143	LYS	1	0.949	0.971	3.054	-11.692	-7.929	0.574	-1.405	-2.932	0.009
143	A	144	ASP	-1	-0.924	-0.973	3.969	-0.358	-0.143	0.037	-0.039	-0.213	0.001
144	A	145	GLU	-1	-0.836	-0.905	5.754	-4.011	-4.011	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.036	-0.014	3.015	-1.374	0.035	0.360	-0.394	-1.374	0.004
146	A	147	PRO	0	-0.020	-0.012	5.726	0.152	0.152	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.876	-0.932	9.475	-1.366	-1.366	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.002	0.002	6.882	0.142	0.142	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.002	-0.004	7.703	0.178	0.178	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.924	-0.958	9.995	-0.533	-0.533	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.803	0.901	11.954	1.306	1.306	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.002	-0.019	9.234	0.148	0.148	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.888	-0.952	13.097	-0.330	-0.330	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.937	0.969	15.220	0.636	0.636	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.000	0.002	14.869	0.075	0.075	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.034	0.009	15.097	0.080	0.080	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.867	0.939	18.576	0.396	0.396	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.970	-0.971	20.904	-0.347	-0.347	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.060	-0.031	19.943	0.035	0.035	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.018	0.009	23.441	0.029	0.029	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.031	0.004	18.895	0.031	0.031	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.957	-0.978	21.966	-0.192	-0.192	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.894	0.948	21.739	0.133	0.133	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.061	0.013	15.487	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.792	-0.862	16.341	0.037	0.037	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.868	0.933	10.670	-0.300	-0.300	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.742	0.843	13.515	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.029	0.003	13.909	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.036	-0.031	15.525	0.043	0.043	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.007	0.013	17.178	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.840	-0.928	15.458	0.279	0.279	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.007	0.015	19.182	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.042	-0.034	21.592	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.052	-0.034	20.752	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.858	-0.905	22.007	0.101	0.101	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.885	0.951	25.361	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.925	0.991	26.673	-0.116	-0.116	0.000	0.000	0.000	0.000

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