FMO DATABASE

FMODB ID: YVVQ2

Calculation Name: 3QV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QV0

Chain ID: A

ChEMBL ID:

UniProt ID: P40513

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:

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1921149.223605
FMO2-HF: Nuclear repulsion	1847015.468679
FMO2-HF: Total energy	-74133.754926
FMO2-MP2: Total energy	-74353.235755

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:49:GLU)

Summations of interaction energy for fragment #1(A:49:GLU)

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.
61.48	68.389	5.47	-5.239	-7.138	0.051

Interaction energy analysis for fragmet #1(A:49:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.978

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	51	GLN	0	0.015	0.008	2.042	-36.057	-30.940	5.098	-4.730	-5.484	0.052
4	A	52	ARG	1	0.989	1.007	2.669	-42.673	-41.310	0.371	-0.416	-1.317	-0.001
5	A	53	VAL	0	-0.007	0.001	3.918	-4.512	-4.083	0.001	-0.093	-0.337	0.000
6	A	54	GLY	0	0.035	0.012	6.135	-3.013	-3.013	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.941	-0.971	7.381	31.951	31.951	0.000	0.000	0.000	0.000
8	A	56	ILE	0	-0.037	-0.025	7.387	-2.189	-2.189	0.000	0.000	0.000	0.000
9	A	57	LEU	0	0.038	0.028	10.188	-1.702	-1.702	0.000	0.000	0.000	0.000
10	A	58	GLN	0	-0.059	-0.021	11.874	-2.549	-2.549	0.000	0.000	0.000	0.000
11	A	59	SER	0	-0.066	-0.055	13.228	-0.889	-0.889	0.000	0.000	0.000	0.000
12	A	60	GLU	-1	-0.885	-0.938	14.362	15.519	15.519	0.000	0.000	0.000	0.000
13	A	61	LEU	0	-0.026	-0.016	15.645	-0.904	-0.904	0.000	0.000	0.000	0.000
14	A	62	LYS	1	0.834	0.911	17.572	-17.189	-17.189	0.000	0.000	0.000	0.000
15	A	63	ILE	0	0.035	0.020	18.415	-0.551	-0.551	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.823	-0.913	19.938	12.403	12.403	0.000	0.000	0.000	0.000
17	A	65	LYS	1	0.849	0.936	20.823	-14.241	-14.241	0.000	0.000	0.000	0.000
18	A	66	GLU	-1	-1.001	-0.985	24.318	11.330	11.330	0.000	0.000	0.000	0.000
19	A	67	THR	0	-0.042	-0.016	26.261	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	68	LEU	0	0.044	0.003	25.627	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	69	PRO	0	-0.013	0.007	27.613	-0.212	-0.212	0.000	0.000	0.000	0.000
22	A	70	GLU	-1	-0.926	-0.950	30.414	8.920	8.920	0.000	0.000	0.000	0.000
23	A	71	SER	0	-0.069	-0.025	33.541	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	72	THR	0	0.024	0.002	32.547	-0.341	-0.341	0.000	0.000	0.000	0.000
25	A	73	SER	0	0.008	-0.005	35.157	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	74	LEU	0	0.011	-0.004	34.867	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	75	ASP	-1	-0.946	-0.977	38.326	7.246	7.246	0.000	0.000	0.000	0.000
28	A	76	SER	0	0.098	0.056	40.483	-0.205	-0.205	0.000	0.000	0.000	0.000
29	A	77	PHE	0	-0.027	-0.005	34.850	-0.132	-0.132	0.000	0.000	0.000	0.000
30	A	78	ASN	0	-0.041	-0.030	40.716	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	79	ASP	-1	-0.914	-0.955	43.328	6.501	6.501	0.000	0.000	0.000	0.000
32	A	80	PHE	0	0.002	0.004	43.017	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	81	LEU	0	0.001	-0.007	40.465	-0.147	-0.147	0.000	0.000	0.000	0.000
34	A	82	ASN	0	-0.009	0.000	45.061	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	83	LYS	1	0.794	0.906	48.058	-6.150	-6.150	0.000	0.000	0.000	0.000
36	A	84	TYR	0	-0.062	-0.043	47.944	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	85	LYS	1	0.890	0.935	49.441	-5.692	-5.692	0.000	0.000	0.000	0.000
38	A	86	PHE	0	0.010	-0.003	44.317	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	87	SER	0	-0.058	-0.023	43.927	0.010	0.010	0.000	0.000	0.000	0.000
40	A	88	LEU	0	-0.002	0.003	36.589	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	89	VAL	0	-0.040	-0.025	37.788	0.009	0.009	0.000	0.000	0.000	0.000
42	A	90	GLU	-1	-0.760	-0.840	31.556	9.295	9.295	0.000	0.000	0.000	0.000
43	A	91	THR	0	-0.041	-0.030	31.407	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	92	PRO	0	-0.005	-0.010	28.456	0.186	0.186	0.000	0.000	0.000	0.000
45	A	93	GLY	0	-0.072	-0.040	25.401	0.051	0.051	0.000	0.000	0.000	0.000
46	A	94	LYS	1	0.868	0.934	26.161	-9.053	-9.053	0.000	0.000	0.000	0.000
47	A	95	ASN	0	0.054	0.010	26.380	0.191	0.191	0.000	0.000	0.000	0.000
48	A	96	GLU	-1	-0.960	-0.963	29.108	8.026	8.026	0.000	0.000	0.000	0.000
49	A	97	ALA	0	-0.009	0.006	32.915	0.106	0.106	0.000	0.000	0.000	0.000
50	A	98	GLU	-1	-0.774	-0.893	35.109	7.100	7.100	0.000	0.000	0.000	0.000
51	A	99	ILE	0	-0.029	0.003	38.799	0.037	0.037	0.000	0.000	0.000	0.000
52	A	100	VAL	0	-0.017	-0.014	41.775	-0.123	-0.123	0.000	0.000	0.000	0.000
53	A	101	ARG	1	0.874	0.948	45.223	-6.015	-6.015	0.000	0.000	0.000	0.000
54	A	102	ARG	1	0.851	0.903	48.700	-5.671	-5.671	0.000	0.000	0.000	0.000
55	A	103	THR	0	-0.028	-0.014	52.355	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	104	GLU	-1	-0.926	-0.977	54.823	5.167	5.167	0.000	0.000	0.000	0.000
57	A	105	SER	0	-0.074	-0.031	57.868	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	106	GLY	0	-0.023	-0.010	57.367	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	107	GLU	-1	-0.830	-0.892	54.052	5.493	5.493	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.043	-0.014	48.922	0.048	0.048	0.000	0.000	0.000	0.000
61	A	109	VAL	0	0.004	-0.002	47.313	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	110	HIS	1	0.822	0.902	43.721	-6.603	-6.603	0.000	0.000	0.000	0.000
63	A	111	VAL	0	0.038	0.019	41.077	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	112	PHE	0	0.006	-0.002	38.135	0.040	0.040	0.000	0.000	0.000	0.000
65	A	113	PHE	0	0.027	0.005	34.776	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.812	-0.910	30.049	9.580	9.580	0.000	0.000	0.000	0.000
67	A	115	VAL	0	0.003	0.001	28.673	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	116	ALA	0	-0.017	0.001	26.025	0.132	0.132	0.000	0.000	0.000	0.000
69	A	117	GLN	0	-0.064	-0.023	27.695	0.015	0.015	0.000	0.000	0.000	0.000
70	A	118	ILE	0	-0.059	-0.026	30.216	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	119	ALA	0	-0.009	0.003	25.671	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	150	PHE	0	-0.073	-0.053	35.862	0.007	0.007	0.000	0.000	0.000	0.000
73	A	151	ALA	0	0.010	0.025	35.025	0.187	0.187	0.000	0.000	0.000	0.000
74	A	152	ASN	0	0.014	0.008	36.011	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	153	VAL	0	-0.017	-0.005	37.355	0.143	0.143	0.000	0.000	0.000	0.000
76	A	154	ASN	0	0.094	0.066	40.020	-0.339	-0.339	0.000	0.000	0.000	0.000
77	A	155	VAL	0	0.003	-0.003	42.065	0.048	0.048	0.000	0.000	0.000	0.000
78	A	156	VAL	0	-0.011	-0.001	44.377	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	157	ILE	0	0.001	0.005	47.081	0.021	0.021	0.000	0.000	0.000	0.000
80	A	158	SER	0	-0.006	-0.014	50.597	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	159	LYS	1	0.988	0.986	52.777	-5.185	-5.185	0.000	0.000	0.000	0.000
82	A	160	GLU	-1	-0.819	-0.850	54.876	5.547	5.547	0.000	0.000	0.000	0.000
83	A	161	SER	0	0.009	-0.036	51.460	0.102	0.102	0.000	0.000	0.000	0.000
84	A	162	ALA	0	0.002	-0.009	51.013	0.015	0.015	0.000	0.000	0.000	0.000
85	A	163	SER	0	-0.068	-0.034	52.069	0.068	0.068	0.000	0.000	0.000	0.000
86	A	164	GLU	-1	-0.939	-0.956	54.653	5.105	5.105	0.000	0.000	0.000	0.000
87	A	165	PRO	0	-0.042	-0.031	54.362	0.091	0.091	0.000	0.000	0.000	0.000
88	A	166	ALA	0	0.001	0.006	50.408	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	167	VAL	0	-0.037	-0.002	50.956	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	168	SER	0	-0.069	-0.034	45.227	0.064	0.064	0.000	0.000	0.000	0.000
91	A	169	PHE	0	0.028	-0.005	47.310	-0.108	-0.108	0.000	0.000	0.000	0.000
92	A	170	GLU	-1	-0.890	-0.930	41.447	7.244	7.244	0.000	0.000	0.000	0.000
93	A	171	LEU	0	-0.010	-0.017	43.063	-0.142	-0.142	0.000	0.000	0.000	0.000
94	A	172	LEU	0	0.014	0.011	39.757	0.211	0.211	0.000	0.000	0.000	0.000
95	A	173	MET	0	-0.004	0.003	37.899	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	174	ASN	0	-0.002	-0.013	39.134	0.349	0.349	0.000	0.000	0.000	0.000
97	A	175	LEU	0	0.031	0.004	33.692	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	176	GLN	0	-0.042	-0.019	36.003	0.216	0.216	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.997	-1.002	39.217	6.499	6.499	0.000	0.000	0.000	0.000
100	A	178	GLY	0	0.007	0.022	41.470	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	179	SER	0	0.004	0.000	42.618	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	180	PHE	0	0.021	-0.009	42.098	0.179	0.179	0.000	0.000	0.000	0.000
103	A	181	TYR	0	-0.002	0.002	44.458	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	182	VAL	0	0.006	0.002	45.510	0.132	0.132	0.000	0.000	0.000	0.000
105	A	183	ASP	-1	-0.938	-0.951	43.295	6.627	6.627	0.000	0.000	0.000	0.000
106	A	184	SER	0	-0.053	-0.037	45.743	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	185	ALA	0	0.048	0.019	47.923	0.053	0.053	0.000	0.000	0.000	0.000
108	A	186	THR	0	-0.031	0.002	48.488	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	187	PRO	0	-0.027	-0.004	50.467	0.056	0.056	0.000	0.000	0.000	0.000
110	A	188	TYR	0	0.065	0.013	46.022	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	189	PRO	0	-0.019	-0.020	51.519	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	190	SER	0	0.025	0.014	50.949	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	191	VAL	0	0.065	0.036	46.976	0.071	0.071	0.000	0.000	0.000	0.000
114	A	192	ASP	-1	-0.881	-0.924	46.155	6.671	6.671	0.000	0.000	0.000	0.000
115	A	193	ALA	0	-0.001	-0.003	45.921	0.137	0.137	0.000	0.000	0.000	0.000
116	A	194	ALA	0	-0.017	-0.008	46.262	0.085	0.085	0.000	0.000	0.000	0.000
117	A	195	LEU	0	0.003	-0.001	42.130	0.091	0.091	0.000	0.000	0.000	0.000
118	A	196	ASN	0	-0.077	-0.041	41.342	0.360	0.360	0.000	0.000	0.000	0.000
119	A	197	GLN	0	0.055	0.015	35.315	0.069	0.069	0.000	0.000	0.000	0.000
120	A	198	SER	0	-0.075	-0.016	37.763	0.157	0.157	0.000	0.000	0.000	0.000
121	A	199	ALA	0	0.050	0.010	37.725	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	200	GLU	-1	-0.915	-0.971	39.247	6.822	6.822	0.000	0.000	0.000	0.000
123	A	201	ALA	0	-0.040	-0.007	42.369	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	202	GLU	-1	-0.839	-0.916	38.200	7.267	7.267	0.000	0.000	0.000	0.000
125	A	203	ILE	0	0.028	0.023	40.675	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	204	THR	0	-0.089	-0.054	43.178	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	205	ARG	1	0.789	0.885	40.508	-7.210	-7.210	0.000	0.000	0.000	0.000
128	A	206	GLU	-1	-0.918	-0.959	39.718	7.181	7.181	0.000	0.000	0.000	0.000
129	A	207	LEU	0	-0.081	-0.036	44.412	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	208	VAL	0	-0.052	-0.008	47.791	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	209	TYR	0	-0.033	-0.015	49.227	0.071	0.071	0.000	0.000	0.000	0.000
132	A	210	HIS	1	0.880	0.922	46.357	-6.365	-6.365	0.000	0.000	0.000	0.000
133	A	211	GLY	0	0.029	0.020	50.097	0.007	0.007	0.000	0.000	0.000	0.000
134	A	212	PRO	0	-0.053	-0.023	51.637	0.064	0.064	0.000	0.000	0.000	0.000
135	A	213	PRO	0	0.047	0.012	50.232	0.051	0.051	0.000	0.000	0.000	0.000
136	A	214	PHE	0	0.074	0.043	50.311	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	215	SER	0	0.035	0.007	51.323	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	216	ASN	0	-0.090	-0.053	53.134	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	217	LEU	0	-0.092	-0.017	54.614	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	218	ASP	-1	-0.894	-0.954	57.406	4.819	4.819	0.000	0.000	0.000	0.000
141	A	219	GLU	-1	-0.907	-0.961	58.587	5.109	5.109	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.883	-0.925	59.129	4.916	4.916	0.000	0.000	0.000	0.000
143	A	221	LEU	0	-0.080	-0.041	57.791	0.025	0.025	0.000	0.000	0.000	0.000
144	A	222	GLN	0	-0.068	-0.047	54.620	0.129	0.129	0.000	0.000	0.000	0.000
145	A	223	GLU	-1	-0.826	-0.910	55.442	5.144	5.144	0.000	0.000	0.000	0.000
146	A	224	SER	0	-0.076	-0.035	57.114	0.053	0.053	0.000	0.000	0.000	0.000
147	A	225	LEU	0	-0.056	-0.038	54.015	0.039	0.039	0.000	0.000	0.000	0.000
148	A	226	GLU	-1	-0.878	-0.942	51.824	5.771	5.771	0.000	0.000	0.000	0.000
149	A	227	ALA	0	0.046	0.022	53.416	0.062	0.062	0.000	0.000	0.000	0.000
150	A	228	TYR	0	-0.103	-0.057	53.453	0.024	0.024	0.000	0.000	0.000	0.000
151	A	229	LEU	0	0.035	0.019	49.275	0.039	0.039	0.000	0.000	0.000	0.000
152	A	230	GLU	-1	-0.912	-0.933	51.504	5.691	5.691	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.124	-0.068	52.719	0.004	0.004	0.000	0.000	0.000	0.000
154	A	232	ARG	1	0.785	0.867	51.696	-5.436	-5.436	0.000	0.000	0.000	0.000
155	A	233	GLY	0	-0.046	-0.017	49.998	0.096	0.096	0.000	0.000	0.000	0.000
156	A	234	VAL	0	-0.021	0.004	46.104	0.153	0.153	0.000	0.000	0.000	0.000
157	A	235	ASN	0	0.047	0.010	47.320	0.023	0.023	0.000	0.000	0.000	0.000
158	A	236	GLU	-1	-0.838	-0.935	45.875	6.244	6.244	0.000	0.000	0.000	0.000
159	A	237	GLU	-1	-0.835	-0.891	44.647	6.319	6.319	0.000	0.000	0.000	0.000
160	A	238	LEU	0	-0.009	0.005	42.751	0.161	0.161	0.000	0.000	0.000	0.000
161	A	239	ALA	0	0.043	0.024	41.393	0.191	0.191	0.000	0.000	0.000	0.000
162	A	240	SER	0	-0.026	-0.016	39.893	0.225	0.225	0.000	0.000	0.000	0.000
163	A	241	PHE	0	-0.007	-0.005	38.681	0.214	0.214	0.000	0.000	0.000	0.000
164	A	242	ILE	0	0.005	0.005	36.849	0.214	0.214	0.000	0.000	0.000	0.000
165	A	243	SER	0	0.012	0.009	35.390	0.285	0.285	0.000	0.000	0.000	0.000
166	A	244	ALA	0	0.043	0.023	34.092	0.260	0.260	0.000	0.000	0.000	0.000
167	A	245	TYR	0	-0.080	-0.088	33.859	0.243	0.243	0.000	0.000	0.000	0.000
168	A	246	SER	0	-0.008	-0.025	31.743	0.281	0.281	0.000	0.000	0.000	0.000
169	A	247	GLU	-1	-0.898	-0.946	29.317	9.673	9.673	0.000	0.000	0.000	0.000
170	A	248	PHE	0	-0.030	-0.016	28.797	0.359	0.359	0.000	0.000	0.000	0.000
171	A	249	LYS	1	0.768	0.873	28.868	-9.368	-9.368	0.000	0.000	0.000	0.000
172	A	250	GLU	-1	-0.903	-0.958	23.577	11.943	11.943	0.000	0.000	0.000	0.000
173	A	251	ASN	0	0.046	0.033	23.740	0.378	0.378	0.000	0.000	0.000	0.000
174	A	252	ASN	0	-0.002	-0.010	23.872	0.715	0.715	0.000	0.000	0.000	0.000
175	A	253	GLU	-1	-0.823	-0.900	24.139	11.321	11.321	0.000	0.000	0.000	0.000
176	A	254	TYR	0	0.004	0.003	16.963	1.079	1.079	0.000	0.000	0.000	0.000
177	A	255	ILE	0	0.032	0.015	19.406	0.996	0.996	0.000	0.000	0.000	0.000
178	A	256	SER	0	-0.051	-0.035	19.854	0.641	0.641	0.000	0.000	0.000	0.000
179	A	257	TRP	0	-0.025	-0.013	13.697	0.846	0.846	0.000	0.000	0.000	0.000
180	A	258	LEU	0	0.020	0.016	14.837	1.209	1.209	0.000	0.000	0.000	0.000
181	A	259	GLU	-1	-0.945	-0.974	15.184	16.737	16.737	0.000	0.000	0.000	0.000
182	A	260	LYS	1	0.876	0.925	16.531	-12.636	-12.636	0.000	0.000	0.000	0.000
183	A	261	MET	0	0.024	0.020	11.165	0.795	0.795	0.000	0.000	0.000	0.000
184	A	262	LYS	1	0.948	0.981	11.887	-16.844	-16.844	0.000	0.000	0.000	0.000
185	A	263	LYS	1	0.883	0.927	11.882	-13.832	-13.832	0.000	0.000	0.000	0.000
186	A	264	PHE	0	-0.049	-0.003	9.393	0.234	0.234	0.000	0.000	0.000	0.000
187	A	265	PHE	0	-0.013	-0.019	6.254	1.504	1.504	0.000	0.000	0.000	0.000
188	A	266	HIS	0	-0.044	0.001	7.492	3.253	3.253	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:GLU)