FMO DATABASE

FMODB ID: QV1QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2112590.435444
FMO2-HF: Nuclear repulsion	2038937.073235
FMO2-HF: Total energy	-73653.362209
FMO2-MP2: Total energy	-73873.203886

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.
-36.177	-30.807	30.049	-13.921	-21.498	-0.037

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 : -0.068 / q_NPA : -0.058

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	-0.030	-0.017	3.779	0.205	1.807	-0.005	-0.540	-1.058	0.001
4	A	5	GLU	-1	-0.843	-0.921	5.136	-0.164	-0.088	-0.001	-0.003	-0.071	0.000
5	A	6	LEU	0	-0.029	-0.012	8.192	0.313	0.313	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.793	0.872	11.492	0.161	0.161	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.016	0.014	14.692	0.046	0.046	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.117	-0.082	18.281	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.011	0.000	21.694	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.001	-0.008	23.691	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.832	-0.944	26.904	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.953	-0.959	29.176	-0.176	-0.176	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.010	0.002	22.580	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.042	-0.043	22.881	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.845	-0.918	25.810	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.873	0.940	25.902	0.279	0.279	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.007	0.002	21.607	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.791	0.876	24.440	0.184	0.184	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.932	-0.949	26.867	-0.202	-0.202	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.138	-0.074	23.854	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.049	-0.037	20.663	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.881	-0.925	22.324	-0.279	-0.279	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.001	-0.003	22.251	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.071	-0.015	16.927	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.830	0.903	18.750	0.225	0.225	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.883	0.932	21.929	0.132	0.132	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.793	-0.873	18.059	-0.227	-0.227	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.011	0.008	22.435	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.023	-0.035	16.178	0.025	0.025	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.799	-0.859	21.403	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.758	-0.854	17.831	0.008	0.008	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.002	0.011	20.611	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.011	-0.021	15.107	0.027	0.027	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.031	0.002	18.924	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.017	0.018	19.189	0.066	0.066	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.006	0.002	17.827	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.006	0.007	20.611	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.070	-0.045	21.836	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.812	0.873	13.948	-0.819	-0.819	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.752	-0.840	20.483	0.369	0.369	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.043	0.005	15.489	0.045	0.045	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.039	-0.034	16.100	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.811	0.884	17.979	-0.371	-0.371	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.055	-0.056	13.979	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.787	-0.859	11.396	0.937	0.937	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.731	-0.772	11.068	1.113	1.113	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.004	-0.005	12.266	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.020	0.011	13.067	0.082	0.082	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.840	0.933	11.707	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.023	0.024	16.757	0.023	0.023	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.823	0.876	13.749	0.065	0.065	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.007	0.016	18.812	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.800	0.900	15.684	0.092	0.092	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.822	0.870	21.039	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.039	0.016	21.331	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.009	0.003	24.939	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.002	0.010	27.827	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.032	-0.012	25.001	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.013	-0.022	24.476	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.771	-0.877	18.517	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.020	0.002	20.182	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.030	0.028	14.813	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.000	0.013	16.161	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.040	-0.067	10.673	0.024	0.024	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.073	-0.057	8.754	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.813	0.885	8.315	0.340	0.340	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.015	0.011	6.967	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.006	-0.004	7.307	-0.252	-0.252	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.833	0.906	6.600	-0.157	-0.157	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.069	-0.036	2.548	-0.355	0.236	2.515	-0.566	-2.539	0.008
71	A	72	ASP	-1	-0.720	-0.820	6.800	0.016	0.016	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.888	-0.938	8.939	0.334	0.334	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.821	0.892	11.387	-0.171	-0.171	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.006	-0.022	7.707	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	76	LYN	0	-0.022	0.029	8.961	0.372	0.372	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.010	-0.004	2.727	-0.898	-0.301	0.575	-0.270	-0.903	0.000
77	A	78	ARG	1	0.819	0.892	4.046	0.116	0.491	0.000	-0.050	-0.324	0.000
78	A	79	LEU	0	0.005	0.020	2.799	-2.911	-1.020	0.229	-0.616	-1.503	-0.002
79	A	80	GLU	-1	-0.773	-0.879	3.692	-0.873	-0.723	0.010	-0.007	-0.153	0.000
80	A	81	ILE	0	-0.029	-0.012	6.658	0.389	0.389	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.820	-0.884	9.416	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.012	0.002	11.433	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.853	-0.927	14.752	0.021	0.021	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.076	-0.039	17.372	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.055	-0.046	20.504	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.945	-0.966	23.164	0.075	0.075	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.820	-0.903	25.478	0.125	0.125	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.057	0.019	24.068	0.016	0.016	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.901	-0.957	25.844	0.106	0.106	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.825	0.898	27.725	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.011	0.015	21.279	0.029	0.029	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.003	-0.004	23.386	0.020	0.020	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.852	-0.911	26.059	0.153	0.153	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.032	-0.018	23.764	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.005	-0.002	20.490	0.019	0.019	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.840	-0.896	24.430	0.199	0.199	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.822	0.893	27.579	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.055	-0.021	22.999	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.006	-0.006	25.354	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.035	-0.017	18.577	0.020	0.020	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.797	0.887	23.776	-0.245	-0.245	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.786	-0.875	23.775	0.145	0.145	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.065	-0.023	21.466	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.020	-0.034	22.811	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.843	0.910	22.768	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.045	-0.023	20.109	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.035	0.028	22.267	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.858	0.954	17.369	0.105	0.105	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.047	-0.010	23.296	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.793	0.842	13.831	0.385	0.385	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.808	-0.856	21.064	-0.189	-0.189	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.899	0.935	15.291	0.329	0.329	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.003	-0.017	18.578	0.047	0.047	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.031	0.002	16.660	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.035	-0.004	15.968	0.040	0.040	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.807	-0.904	14.474	-0.938	-0.938	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.958	0.977	12.526	0.956	0.956	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.023	-0.013	10.785	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.001	0.031	10.178	-0.302	-0.302	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.021	0.011	12.518	0.234	0.234	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.019	0.017	13.845	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.066	-0.066	15.107	0.044	0.044	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.002	0.024	17.828	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.755	-0.864	18.318	-0.257	-0.257	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.850	-0.920	21.025	-0.104	-0.104	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.016	-0.030	20.434	0.012	0.012	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.876	-0.945	23.695	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.040	-0.026	25.834	0.011	0.011	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.114	-0.062	21.737	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.004	0.007	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.835	0.943	24.017	0.124	0.124	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.032	-0.026	18.798	0.016	0.016	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.008	0.012	17.987	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.750	-0.833	13.126	-0.390	-0.390	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.020	-0.010	12.149	0.036	0.036	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.935	-0.964	8.799	-1.150	-1.150	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.001	-0.033	7.276	0.333	0.333	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.016	0.008	4.216	-1.236	-1.001	-0.001	-0.062	-0.172	0.000
139	A	140	VAL	0	-0.030	-0.007	2.487	0.027	2.356	0.793	-1.018	-2.104	-0.006
140	A	141	LYS	1	0.856	0.923	1.688	-2.956	-13.698	22.273	-7.768	-3.763	-0.054
141	A	142	GLU	-1	-0.872	-0.939	3.115	-7.844	-5.787	0.123	-0.800	-1.381	-0.006
142	A	143	LYS	1	0.965	0.975	2.706	-15.045	-10.275	2.429	-2.174	-5.025	0.013
143	A	144	ASP	-1	-0.936	-0.977	3.447	0.280	0.082	0.148	0.472	-0.422	0.002
144	A	145	GLU	-1	-0.805	-0.895	5.385	-4.489	-4.489	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.045	-0.017	2.929	-1.736	-0.099	0.961	-0.519	-2.080	0.007
146	A	147	PRO	0	-0.023	-0.013	5.695	0.160	0.160	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.877	-0.934	9.445	-1.352	-1.352	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.002	0.000	6.800	0.137	0.137	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.002	-0.004	7.613	0.170	0.170	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.933	-0.957	9.929	-0.435	-0.435	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.772	0.871	11.881	1.253	1.253	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.007	-0.021	9.010	0.137	0.137	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.818	-0.896	13.013	-0.248	-0.248	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.858	0.928	15.145	0.565	0.565	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.003	-0.002	14.673	0.072	0.072	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.032	0.009	15.230	0.072	0.072	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.801	0.890	18.572	0.357	0.357	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.910	-0.933	20.815	-0.333	-0.333	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.044	-0.015	19.890	0.032	0.032	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.015	0.008	23.416	0.027	0.027	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.032	0.003	18.842	0.030	0.030	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.923	-0.961	22.004	-0.162	-0.162	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.896	0.943	21.744	0.114	0.114	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.047	0.011	15.233	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.801	-0.865	16.370	0.064	0.064	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.882	0.929	11.094	-0.375	-0.375	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.738	0.854	13.591	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.031	-0.025	14.082	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.001	-0.053	15.663	0.045	0.045	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.012	0.016	17.373	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.816	-0.879	15.395	0.279	0.279	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.002	0.011	19.163	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.033	-0.031	21.801	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.046	-0.031	20.835	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.868	-0.910	22.281	0.116	0.116	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.875	0.950	25.561	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.926	0.989	27.018	-0.106	-0.106	0.000	0.000	0.000	0.000

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