FMO DATABASE

FMODB ID: 7656K

Calculation Name: 3B8P-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8P

Chain ID: E

ChEMBL ID:

UniProt ID: Q04866

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1800830.993245
FMO2-HF: Nuclear repulsion	1727098.00465
FMO2-HF: Total energy	-73732.988596
FMO2-MP2: Total energy	-73952.657021

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(E:54:GLU)

Summations of interaction energy for fragment #1(E:54: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.
-25.266	-18.442	3.944	-4.367	-6.4	0.012

Interaction energy analysis for fragmet #1(E:54:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.875 / q_NPA : -0.950

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	E	56	TRP	0	-0.024	-0.021	3.007	-2.730	-0.214	0.124	-0.997	-1.642	-0.001
4	E	57	THR	0	-0.002	-0.026	6.340	-1.847	-1.847	0.000	0.000	0.000	0.000
5	E	58	SER	0	-0.061	-0.024	10.095	-1.087	-1.087	0.000	0.000	0.000	0.000
6	E	59	THR	0	0.019	-0.029	12.945	0.073	0.073	0.000	0.000	0.000	0.000
7	E	60	ALA	0	-0.003	0.019	16.455	-0.414	-0.414	0.000	0.000	0.000	0.000
8	E	61	ILE	0	-0.009	-0.001	19.933	0.051	0.051	0.000	0.000	0.000	0.000
9	E	62	ILE	0	0.031	0.003	23.057	-0.269	-0.269	0.000	0.000	0.000	0.000
10	E	63	THR	0	0.002	-0.017	25.909	-0.092	-0.092	0.000	0.000	0.000	0.000
11	E	64	GLN	0	0.042	0.015	29.650	0.091	0.091	0.000	0.000	0.000	0.000
12	E	65	PRO	0	-0.015	0.027	32.931	0.013	0.013	0.000	0.000	0.000	0.000
13	E	66	ASP	-1	-0.822	-0.921	34.106	8.160	8.160	0.000	0.000	0.000	0.000
14	E	67	ALA	0	0.035	-0.012	36.766	-0.021	-0.021	0.000	0.000	0.000	0.000
15	E	68	ALA	0	0.008	0.016	39.312	-0.122	-0.122	0.000	0.000	0.000	0.000
16	E	69	GLN	0	-0.012	-0.004	32.218	-0.052	-0.052	0.000	0.000	0.000	0.000
17	E	70	VAL	0	0.018	0.007	37.500	0.091	0.091	0.000	0.000	0.000	0.000
18	E	71	ALA	0	0.015	0.019	39.815	-0.151	-0.151	0.000	0.000	0.000	0.000
19	E	72	THR	0	0.020	0.012	41.845	-0.108	-0.108	0.000	0.000	0.000	0.000
20	E	73	TYR	0	0.039	-0.006	40.656	-0.204	-0.204	0.000	0.000	0.000	0.000
21	E	74	THR	0	0.000	-0.005	43.199	-0.042	-0.042	0.000	0.000	0.000	0.000
22	E	75	ASN	0	-0.013	-0.004	45.136	-0.141	-0.141	0.000	0.000	0.000	0.000
23	E	76	ALA	0	-0.002	-0.004	46.088	-0.160	-0.160	0.000	0.000	0.000	0.000
24	E	77	LEU	0	0.030	0.005	43.921	-0.103	-0.103	0.000	0.000	0.000	0.000
25	E	78	ASN	0	-0.049	-0.016	48.129	-0.037	-0.037	0.000	0.000	0.000	0.000
26	E	79	VAL	0	-0.034	-0.013	51.234	-0.131	-0.131	0.000	0.000	0.000	0.000
27	E	80	LEU	0	0.000	0.011	49.137	-0.130	-0.130	0.000	0.000	0.000	0.000
28	E	81	TYR	0	-0.021	-0.018	48.806	-0.120	-0.120	0.000	0.000	0.000	0.000
29	E	82	GLY	0	-0.026	-0.017	53.601	-0.083	-0.083	0.000	0.000	0.000	0.000
30	E	83	GLY	0	-0.028	-0.027	53.543	0.093	0.093	0.000	0.000	0.000	0.000
31	E	84	ASN	0	-0.026	-0.018	53.686	-0.020	-0.020	0.000	0.000	0.000	0.000
32	E	85	ALA	0	-0.013	0.022	49.452	0.089	0.089	0.000	0.000	0.000	0.000
33	E	86	PRO	0	0.014	0.010	45.370	-0.035	-0.035	0.000	0.000	0.000	0.000
34	E	87	LYS	1	0.853	0.907	45.943	-6.605	-6.605	0.000	0.000	0.000	0.000
35	E	88	ILE	0	0.074	0.017	42.681	0.136	0.136	0.000	0.000	0.000	0.000
36	E	89	SER	0	0.027	0.001	41.566	0.099	0.099	0.000	0.000	0.000	0.000
37	E	90	GLU	-1	-0.847	-0.907	40.713	6.985	6.985	0.000	0.000	0.000	0.000
38	E	91	VAL	0	0.024	0.033	40.166	0.156	0.156	0.000	0.000	0.000	0.000
39	E	92	GLN	0	-0.054	-0.039	37.476	0.028	0.028	0.000	0.000	0.000	0.000
40	E	93	ALA	0	0.026	0.015	36.232	0.283	0.283	0.000	0.000	0.000	0.000
41	E	94	ASN	0	-0.014	-0.012	35.839	0.298	0.298	0.000	0.000	0.000	0.000
42	E	95	PHE	0	0.053	0.018	34.802	0.176	0.176	0.000	0.000	0.000	0.000
43	E	96	ILE	0	0.015	0.016	29.103	0.256	0.256	0.000	0.000	0.000	0.000
44	E	97	SER	0	-0.069	-0.029	31.087	0.289	0.289	0.000	0.000	0.000	0.000
45	E	98	ARG	1	0.873	0.919	31.899	-8.080	-8.080	0.000	0.000	0.000	0.000
46	E	99	PHE	0	0.002	-0.006	24.635	0.312	0.312	0.000	0.000	0.000	0.000
47	E	100	SER	0	0.020	-0.004	27.151	0.428	0.428	0.000	0.000	0.000	0.000
48	E	101	SER	0	-0.036	-0.001	26.928	0.334	0.334	0.000	0.000	0.000	0.000
49	E	102	ALA	0	0.082	0.045	27.615	0.246	0.246	0.000	0.000	0.000	0.000
50	E	103	PHE	0	0.003	-0.010	19.943	0.555	0.555	0.000	0.000	0.000	0.000
51	E	104	SER	0	-0.042	-0.043	22.659	0.533	0.533	0.000	0.000	0.000	0.000
52	E	105	ALA	0	-0.003	0.014	23.642	0.252	0.252	0.000	0.000	0.000	0.000
53	E	106	LEU	0	0.022	0.001	19.877	0.458	0.458	0.000	0.000	0.000	0.000
54	E	107	SER	0	-0.065	-0.051	18.720	0.475	0.475	0.000	0.000	0.000	0.000
55	E	108	GLU	-1	-0.927	-0.951	18.730	14.569	14.569	0.000	0.000	0.000	0.000
56	E	109	VAL	0	-0.035	-0.018	20.371	0.317	0.317	0.000	0.000	0.000	0.000
57	E	110	LEU	0	0.003	-0.005	15.747	0.467	0.467	0.000	0.000	0.000	0.000
58	E	111	ASP	-1	-0.886	-0.926	15.148	21.274	21.274	0.000	0.000	0.000	0.000
59	E	112	ASN	0	-0.067	-0.044	16.565	0.367	0.367	0.000	0.000	0.000	0.000
60	E	113	GLN	0	-0.035	0.001	14.501	-1.655	-1.655	0.000	0.000	0.000	0.000
61	E	114	LYS	1	0.796	0.873	12.087	-22.642	-22.642	0.000	0.000	0.000	0.000
62	E	115	GLU	-1	-0.840	-0.918	10.980	25.992	25.992	0.000	0.000	0.000	0.000
63	E	116	ARG	1	0.829	0.927	11.365	-19.666	-19.666	0.000	0.000	0.000	0.000
64	E	117	GLU	-1	-0.692	-0.780	10.761	22.200	22.200	0.000	0.000	0.000	0.000
65	E	118	LYS	1	0.944	0.985	10.465	-24.936	-24.936	0.000	0.000	0.000	0.000
66	E	119	LEU	0	0.008	0.007	13.033	0.836	0.836	0.000	0.000	0.000	0.000
67	E	120	THR	0	-0.018	-0.001	15.875	-0.386	-0.386	0.000	0.000	0.000	0.000
68	E	121	ILE	0	0.034	0.009	18.380	-0.067	-0.067	0.000	0.000	0.000	0.000
69	E	122	GLU	-1	-0.832	-0.892	20.481	13.921	13.921	0.000	0.000	0.000	0.000
70	E	123	GLN	0	0.039	0.014	23.446	0.070	0.070	0.000	0.000	0.000	0.000
71	E	124	SER	0	-0.032	-0.028	24.356	0.475	0.475	0.000	0.000	0.000	0.000
72	E	125	VAL	0	-0.009	0.018	25.419	0.234	0.234	0.000	0.000	0.000	0.000
73	E	126	LYS	1	0.818	0.876	22.865	-13.189	-13.189	0.000	0.000	0.000	0.000
74	E	127	GLY	0	0.024	0.016	28.114	-0.261	-0.261	0.000	0.000	0.000	0.000
75	E	128	GLN	0	-0.082	-0.037	30.727	-0.461	-0.461	0.000	0.000	0.000	0.000
76	E	129	ALA	0	-0.024	-0.013	30.695	0.288	0.288	0.000	0.000	0.000	0.000
77	E	130	LEU	0	0.030	0.035	30.288	0.227	0.227	0.000	0.000	0.000	0.000
78	E	131	PRO	0	0.026	0.022	27.201	-0.222	-0.222	0.000	0.000	0.000	0.000
79	E	132	LEU	0	0.005	0.011	25.267	0.077	0.077	0.000	0.000	0.000	0.000
80	E	133	SER	0	0.012	-0.011	20.790	0.006	0.006	0.000	0.000	0.000	0.000
81	E	134	VAL	0	0.012	0.015	19.616	0.175	0.175	0.000	0.000	0.000	0.000
82	E	135	SER	0	-0.045	-0.027	14.813	0.789	0.789	0.000	0.000	0.000	0.000
83	E	136	TYR	0	-0.008	-0.033	11.408	0.325	0.325	0.000	0.000	0.000	0.000
84	E	137	VAL	0	-0.041	-0.003	7.140	0.815	0.815	0.000	0.000	0.000	0.000
85	E	138	SER	0	0.054	0.022	7.458	-0.262	-0.262	0.000	0.000	0.000	0.000
86	E	139	THR	0	0.038	0.009	2.949	3.495	4.365	0.069	-0.349	-0.591	-0.001
87	E	140	THR	0	-0.052	-0.038	3.053	1.787	3.031	0.141	-0.619	-0.766	-0.006
88	E	141	ALA	0	0.030	0.010	5.735	-1.438	-1.438	0.000	0.000	0.000	0.000
89	E	142	GLU	-1	-0.735	-0.846	8.148	20.301	20.301	0.000	0.000	0.000	0.000
90	E	143	GLY	0	-0.011	0.000	9.188	-1.374	-1.374	0.000	0.000	0.000	0.000
91	E	144	ALA	0	0.000	-0.003	9.284	-1.002	-1.002	0.000	0.000	0.000	0.000
92	E	145	GLN	0	-0.055	-0.039	10.911	-0.832	-0.832	0.000	0.000	0.000	0.000
93	E	146	ARG	1	0.828	0.898	12.021	-19.682	-19.682	0.000	0.000	0.000	0.000
94	E	147	ARG	1	0.866	0.912	12.593	-19.206	-19.206	0.000	0.000	0.000	0.000
95	E	148	LEU	0	-0.049	-0.010	14.685	-0.808	-0.808	0.000	0.000	0.000	0.000
96	E	149	ALA	0	0.012	-0.012	16.422	-0.760	-0.760	0.000	0.000	0.000	0.000
97	E	150	GLU	-1	-0.878	-0.919	16.976	15.403	15.403	0.000	0.000	0.000	0.000
98	E	151	TYR	0	0.009	-0.034	14.726	-0.954	-0.954	0.000	0.000	0.000	0.000
99	E	152	ILE	0	-0.066	-0.026	20.009	-0.572	-0.572	0.000	0.000	0.000	0.000
100	E	153	GLN	0	-0.091	-0.045	22.449	-0.307	-0.307	0.000	0.000	0.000	0.000
101	E	154	GLN	0	-0.041	-0.023	22.340	-0.025	-0.025	0.000	0.000	0.000	0.000
102	E	155	VAL	0	0.015	0.008	23.097	-0.404	-0.404	0.000	0.000	0.000	0.000
103	E	156	ASP	-1	-0.835	-0.935	25.666	9.685	9.685	0.000	0.000	0.000	0.000
104	E	157	GLU	-1	-0.830	-0.904	27.851	9.898	9.898	0.000	0.000	0.000	0.000
105	E	158	GLU	-1	-0.949	-0.974	26.433	10.936	10.936	0.000	0.000	0.000	0.000
106	E	159	VAL	0	0.036	0.010	29.279	-0.348	-0.348	0.000	0.000	0.000	0.000
107	E	160	ALA	0	0.025	0.017	31.658	-0.353	-0.353	0.000	0.000	0.000	0.000
108	E	161	LYS	1	0.828	0.896	30.682	-9.942	-9.942	0.000	0.000	0.000	0.000
109	E	162	GLU	-1	-0.924	-0.956	32.933	9.029	9.029	0.000	0.000	0.000	0.000
110	E	163	LEU	0	-0.017	0.003	35.301	-0.216	-0.216	0.000	0.000	0.000	0.000
111	E	164	GLU	-1	-0.876	-0.920	37.703	7.398	7.398	0.000	0.000	0.000	0.000
112	E	165	VAL	0	-0.020	-0.023	38.654	-0.263	-0.263	0.000	0.000	0.000	0.000
113	E	166	ASP	-1	-0.732	-0.850	39.801	7.672	7.672	0.000	0.000	0.000	0.000
114	E	167	LEU	0	-0.048	0.001	42.060	-0.215	-0.215	0.000	0.000	0.000	0.000
115	E	168	LYS	1	0.836	0.887	41.790	-7.486	-7.486	0.000	0.000	0.000	0.000
116	E	169	ASP	-1	-0.877	-0.931	43.930	6.860	6.860	0.000	0.000	0.000	0.000
117	E	170	ASN	0	-0.044	-0.016	45.252	-0.233	-0.233	0.000	0.000	0.000	0.000
118	E	171	ILE	0	0.039	0.024	47.755	-0.166	-0.166	0.000	0.000	0.000	0.000
119	E	172	THR	0	-0.098	-0.060	48.908	-0.202	-0.202	0.000	0.000	0.000	0.000
120	E	173	LEU	0	0.015	0.027	50.365	-0.066	-0.066	0.000	0.000	0.000	0.000
121	E	174	GLN	0	0.003	0.005	52.177	-0.158	-0.158	0.000	0.000	0.000	0.000
122	E	175	THR	0	-0.008	-0.016	53.722	-0.157	-0.157	0.000	0.000	0.000	0.000
123	E	176	LYS	1	0.801	0.863	55.548	-5.407	-5.407	0.000	0.000	0.000	0.000
124	E	177	THR	0	0.022	0.020	55.572	-0.070	-0.070	0.000	0.000	0.000	0.000
125	E	178	LEU	0	-0.040	-0.025	56.494	-0.106	-0.106	0.000	0.000	0.000	0.000
126	E	179	GLN	0	-0.002	-0.013	59.449	-0.078	-0.078	0.000	0.000	0.000	0.000
127	E	180	GLU	-1	-0.813	-0.885	60.728	4.998	4.998	0.000	0.000	0.000	0.000
128	E	181	SER	0	-0.008	-0.004	62.477	-0.046	-0.046	0.000	0.000	0.000	0.000
129	E	182	LEU	0	-0.082	-0.027	64.014	-0.063	-0.063	0.000	0.000	0.000	0.000
130	E	183	GLU	-1	-0.883	-0.959	65.626	4.567	4.567	0.000	0.000	0.000	0.000
131	E	184	THR	0	-0.018	-0.001	65.876	-0.069	-0.069	0.000	0.000	0.000	0.000
132	E	185	GLN	0	-0.058	-0.025	67.981	0.002	0.002	0.000	0.000	0.000	0.000
133	E	186	GLU	-1	-0.860	-0.927	69.711	4.298	4.298	0.000	0.000	0.000	0.000
134	E	187	VAL	0	0.016	-0.002	71.241	-0.078	-0.078	0.000	0.000	0.000	0.000
135	E	188	VAL	0	0.001	0.005	71.317	-0.028	-0.028	0.000	0.000	0.000	0.000
136	E	189	ALA	0	-0.047	-0.024	73.771	-0.053	-0.053	0.000	0.000	0.000	0.000
137	E	190	GLN	0	-0.065	-0.045	75.388	-0.135	-0.135	0.000	0.000	0.000	0.000
138	E	191	GLU	-1	-0.876	-0.931	76.394	4.044	4.044	0.000	0.000	0.000	0.000
139	E	192	GLN	0	-0.034	-0.020	77.997	-0.061	-0.061	0.000	0.000	0.000	0.000
140	E	193	LYS	1	0.756	0.885	79.542	-4.048	-4.048	0.000	0.000	0.000	0.000
141	E	194	ASP	-1	-0.801	-0.914	81.343	3.836	3.836	0.000	0.000	0.000	0.000
142	E	195	LEU	0	-0.036	-0.008	81.355	-0.031	-0.031	0.000	0.000	0.000	0.000
143	E	196	ARG	1	0.902	0.947	80.833	-3.934	-3.934	0.000	0.000	0.000	0.000
144	E	197	ILE	0	0.015	0.000	84.812	-0.048	-0.048	0.000	0.000	0.000	0.000
145	E	198	LYS	1	0.843	0.901	86.833	-3.671	-3.671	0.000	0.000	0.000	0.000
146	E	199	GLN	0	-0.043	-0.006	87.644	0.005	0.005	0.000	0.000	0.000	0.000
147	E	200	ILE	0	-0.065	-0.029	89.583	-0.034	-0.034	0.000	0.000	0.000	0.000
148	E	201	GLU	-1	-0.870	-0.902	90.859	3.525	3.525	0.000	0.000	0.000	0.000
149	E	202	GLU	-1	-0.970	-0.973	92.584	3.332	3.332	0.000	0.000	0.000	0.000
150	E	253	ALA	0	0.031	0.018	66.616	-0.025	-0.025	0.000	0.000	0.000	0.000
151	E	254	TYR	0	0.047	0.000	66.059	0.049	0.049	0.000	0.000	0.000	0.000
152	E	255	TYR	0	0.038	0.024	66.678	0.036	0.036	0.000	0.000	0.000	0.000
153	E	256	GLN	0	0.040	0.007	60.802	-0.036	-0.036	0.000	0.000	0.000	0.000
154	E	257	THR	0	0.078	0.059	61.740	0.084	0.084	0.000	0.000	0.000	0.000
155	E	258	LYS	1	0.919	0.964	61.544	-4.727	-4.727	0.000	0.000	0.000	0.000
156	E	259	GLN	0	-0.036	-0.021	61.981	-0.001	-0.001	0.000	0.000	0.000	0.000
157	E	260	THR	0	0.042	0.003	57.089	0.059	0.059	0.000	0.000	0.000	0.000
158	E	261	LEU	0	0.027	0.007	57.417	0.085	0.085	0.000	0.000	0.000	0.000
159	E	262	LEU	0	-0.082	-0.021	57.883	0.041	0.041	0.000	0.000	0.000	0.000
160	E	263	ASP	-1	-0.887	-0.951	55.631	5.501	5.501	0.000	0.000	0.000	0.000
161	E	264	ILE	0	-0.021	-0.014	53.023	0.113	0.113	0.000	0.000	0.000	0.000
162	E	265	LYS	1	0.910	0.965	52.933	-5.238	-5.238	0.000	0.000	0.000	0.000
163	E	266	ASN	0	-0.099	-0.047	54.010	0.054	0.054	0.000	0.000	0.000	0.000
164	E	267	LEU	0	0.012	0.030	48.917	0.047	0.047	0.000	0.000	0.000	0.000
165	E	268	LYS	1	0.907	0.961	43.423	-6.889	-6.889	0.000	0.000	0.000	0.000
166	E	269	VAL	0	0.009	-0.014	42.591	-0.022	-0.022	0.000	0.000	0.000	0.000
167	E	270	THR	0	-0.103	-0.065	41.204	-0.006	-0.006	0.000	0.000	0.000	0.000
168	E	271	ALA	0	0.042	0.020	37.197	0.031	0.031	0.000	0.000	0.000	0.000
169	E	272	ASP	-1	-0.852	-0.928	35.965	7.840	7.840	0.000	0.000	0.000	0.000
170	E	273	THR	0	-0.056	-0.016	36.154	0.042	0.042	0.000	0.000	0.000	0.000
171	E	274	VAL	0	-0.005	0.009	35.369	0.048	0.048	0.000	0.000	0.000	0.000
172	E	275	HIS	0	-0.038	-0.014	31.287	0.407	0.407	0.000	0.000	0.000	0.000
173	E	276	VAL	0	0.011	-0.001	31.015	-0.223	-0.223	0.000	0.000	0.000	0.000
174	E	277	TYR	0	-0.029	-0.014	25.666	0.250	0.250	0.000	0.000	0.000	0.000
175	E	278	ARG	1	0.900	0.957	29.788	-9.206	-9.206	0.000	0.000	0.000	0.000
176	E	279	TYR	0	0.014	-0.001	22.297	0.370	0.370	0.000	0.000	0.000	0.000
177	E	280	VAL	0	-0.043	-0.014	25.807	-0.413	-0.413	0.000	0.000	0.000	0.000
178	E	281	MET	0	-0.013	-0.012	21.063	0.059	0.059	0.000	0.000	0.000	0.000
179	E	282	LYS	1	0.947	0.979	21.660	-11.728	-11.728	0.000	0.000	0.000	0.000
180	E	283	PRO	0	-0.007	0.007	16.772	0.061	0.061	0.000	0.000	0.000	0.000
181	E	284	THR	0	0.051	0.038	15.457	0.159	0.159	0.000	0.000	0.000	0.000
182	E	285	LEU	0	0.013	0.034	11.821	0.789	0.789	0.000	0.000	0.000	0.000
183	E	286	PRO	0	-0.049	-0.009	8.936	-0.523	-0.523	0.000	0.000	0.000	0.000
184	E	287	VAL	0	0.027	0.010	10.322	0.634	0.634	0.000	0.000	0.000	0.000
185	E	288	ARG	1	0.847	0.905	8.510	-25.169	-25.169	0.000	0.000	0.000	0.000
186	E	289	ARG	1	0.942	0.980	2.376	-70.599	-68.405	3.610	-2.402	-3.401	0.020
187	E	290	ASP	-1	-0.781	-0.876	5.933	27.504	27.504	0.000	0.000	0.000	0.000
188	E	291	SER	0	-0.005	0.001	6.218	4.628	4.628	0.000	0.000	0.000	0.000
189	E	292	PRO	0	0.013	0.012	6.862	-3.147	-3.147	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(E:54:GLU)