FMO DATABASE

FMODB ID: J2LV9

Calculation Name: 4ZP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZP4

Chain ID: A

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2896591.691184
FMO2-HF: Nuclear repulsion	2788303.756355
FMO2-HF: Total energy	-108287.934828
FMO2-MP2: Total energy	-108596.962119

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:98:GLU)

Summations of interaction energy for fragment #1(A:98: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.
-277.35	-277.308	23.867	-11.125	-12.784	0.12

Interaction energy analysis for fragmet #1(A:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.716 / q_NPA : -0.844

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	100	ARG	1	0.950	0.946	1.777	-125.953	-129.602	20.967	-8.731	-8.587	0.102
4	A	101	ARG	1	0.973	1.001	2.128	-59.646	-56.318	2.888	-2.339	-3.877	0.018
5	A	102	ARG	1	0.986	0.992	3.779	-40.905	-40.542	0.012	-0.055	-0.320	0.000
6	A	103	ASN	0	0.026	0.020	6.176	0.526	0.526	0.000	0.000	0.000	0.000
7	A	104	LYS	1	0.983	0.988	6.864	-28.464	-28.464	0.000	0.000	0.000	0.000
8	A	105	MET	0	-0.005	0.013	8.011	-3.301	-3.301	0.000	0.000	0.000	0.000
9	A	106	THR	0	0.004	-0.021	9.949	-2.570	-2.570	0.000	0.000	0.000	0.000
10	A	107	ALA	0	0.001	0.016	11.256	-1.730	-1.730	0.000	0.000	0.000	0.000
11	A	108	TYR	0	0.068	0.035	10.699	-0.517	-0.517	0.000	0.000	0.000	0.000
12	A	109	ILE	0	-0.036	-0.018	14.102	-1.155	-1.155	0.000	0.000	0.000	0.000
13	A	110	THR	0	-0.042	-0.028	15.461	-1.138	-1.138	0.000	0.000	0.000	0.000
14	A	111	GLU	-1	-0.893	-0.949	16.865	16.941	16.941	0.000	0.000	0.000	0.000
15	A	112	LEU	0	0.000	-0.011	17.744	-0.845	-0.845	0.000	0.000	0.000	0.000
16	A	113	SER	0	-0.029	-0.044	20.047	-0.514	-0.514	0.000	0.000	0.000	0.000
17	A	114	ASP	-1	-0.826	-0.905	21.138	14.073	14.073	0.000	0.000	0.000	0.000
18	A	115	MET	0	-0.009	0.010	22.569	-0.659	-0.659	0.000	0.000	0.000	0.000
19	A	116	VAL	0	-0.010	0.008	23.986	-0.517	-0.517	0.000	0.000	0.000	0.000
20	A	117	PRO	0	0.058	0.040	26.121	0.047	0.047	0.000	0.000	0.000	0.000
21	A	118	THR	0	-0.013	-0.025	29.443	0.002	0.002	0.000	0.000	0.000	0.000
22	A	119	CYS	0	-0.063	-0.024	24.438	0.168	0.168	0.000	0.000	0.000	0.000
23	A	120	SER	0	-0.029	-0.018	26.149	0.042	0.042	0.000	0.000	0.000	0.000
24	A	121	ALA	0	-0.018	0.000	27.036	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	122	LEU	0	-0.042	-0.008	27.370	-0.348	-0.348	0.000	0.000	0.000	0.000
26	A	123	ALA	0	0.006	-0.003	29.150	0.222	0.222	0.000	0.000	0.000	0.000
27	A	124	ARG	1	0.932	0.964	26.194	-11.253	-11.253	0.000	0.000	0.000	0.000
28	A	125	LYS	1	0.904	0.941	20.502	-15.084	-15.084	0.000	0.000	0.000	0.000
29	A	126	PRO	0	0.021	0.008	23.709	0.078	0.078	0.000	0.000	0.000	0.000
30	A	127	ASP	-1	-0.761	-0.857	20.671	14.448	14.448	0.000	0.000	0.000	0.000
31	A	128	LYS	1	0.962	0.982	12.432	-20.893	-20.893	0.000	0.000	0.000	0.000
32	A	129	LEU	0	-0.021	-0.020	18.804	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	130	THR	0	-0.024	-0.037	21.489	-0.584	-0.584	0.000	0.000	0.000	0.000
34	A	131	ILE	0	-0.002	0.005	19.533	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	132	LEU	0	-0.003	-0.003	17.430	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	133	ARG	1	0.945	0.974	21.533	-11.634	-11.634	0.000	0.000	0.000	0.000
37	A	134	MET	0	0.016	0.029	25.114	-0.381	-0.381	0.000	0.000	0.000	0.000
38	A	135	ALA	0	0.037	0.025	22.828	-0.348	-0.348	0.000	0.000	0.000	0.000
39	A	136	VAL	0	-0.024	-0.014	23.865	-0.348	-0.348	0.000	0.000	0.000	0.000
40	A	137	SER	0	-0.060	-0.048	26.272	-0.480	-0.480	0.000	0.000	0.000	0.000
41	A	138	HIS	0	0.010	0.004	27.412	-0.566	-0.566	0.000	0.000	0.000	0.000
42	A	139	MET	0	0.024	0.003	23.518	-0.143	-0.143	0.000	0.000	0.000	0.000
43	A	140	LYS	1	0.911	0.972	28.996	-9.916	-9.916	0.000	0.000	0.000	0.000
44	A	141	SER	0	-0.030	-0.008	31.645	-0.329	-0.329	0.000	0.000	0.000	0.000
45	A	142	LEU	0	-0.057	-0.020	29.908	-0.348	-0.348	0.000	0.000	0.000	0.000
46	A	159	LEU	0	-0.028	-0.007	29.822	0.204	0.204	0.000	0.000	0.000	0.000
47	A	160	THR	0	-0.060	-0.060	31.071	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	161	ASP	-1	-0.859	-0.939	34.769	8.050	8.050	0.000	0.000	0.000	0.000
49	A	162	GLN	0	0.004	-0.019	37.560	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	163	GLU	-1	-0.824	-0.883	33.671	9.287	9.287	0.000	0.000	0.000	0.000
51	A	164	LEU	0	-0.012	0.005	33.379	0.063	0.063	0.000	0.000	0.000	0.000
52	A	165	LYS	1	0.784	0.879	35.656	-7.354	-7.354	0.000	0.000	0.000	0.000
53	A	166	HIS	0	0.019	-0.007	38.038	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	167	LEU	0	0.011	0.008	32.171	0.003	0.003	0.000	0.000	0.000	0.000
55	A	168	ILE	0	-0.068	-0.025	36.224	0.045	0.045	0.000	0.000	0.000	0.000
56	A	169	LEU	0	-0.015	-0.002	38.603	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	170	GLU	-1	-0.927	-0.964	35.976	8.424	8.424	0.000	0.000	0.000	0.000
58	A	171	ALA	0	-0.052	-0.025	34.810	0.037	0.037	0.000	0.000	0.000	0.000
59	A	172	ALA	0	-0.085	-0.050	36.655	0.035	0.035	0.000	0.000	0.000	0.000
60	A	173	ASP	-1	-0.839	-0.908	39.407	6.948	6.948	0.000	0.000	0.000	0.000
61	A	174	GLY	0	0.027	-0.008	42.449	-0.184	-0.184	0.000	0.000	0.000	0.000
62	A	175	PHE	0	-0.020	0.000	43.427	0.074	0.074	0.000	0.000	0.000	0.000
63	A	176	LEU	0	-0.009	0.002	42.682	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	177	PHE	0	0.024	0.003	45.803	-0.139	-0.139	0.000	0.000	0.000	0.000
65	A	178	ILE	0	-0.023	-0.019	47.513	0.108	0.108	0.000	0.000	0.000	0.000
66	A	179	VAL	0	0.013	0.011	50.661	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	180	SER	0	0.018	-0.023	53.802	0.024	0.024	0.000	0.000	0.000	0.000
68	A	181	CYS	0	-0.056	-0.029	53.783	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	182	GLU	-1	-0.906	-0.943	56.505	5.073	5.073	0.000	0.000	0.000	0.000
70	A	183	THR	0	0.001	-0.003	59.644	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	184	GLY	0	0.046	0.024	57.752	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	185	ARG	1	0.855	0.937	58.083	-5.018	-5.018	0.000	0.000	0.000	0.000
73	A	186	VAL	0	0.030	0.009	53.886	0.104	0.104	0.000	0.000	0.000	0.000
74	A	187	VAL	0	-0.025	-0.014	52.839	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	188	TYR	0	-0.002	-0.013	47.211	0.065	0.065	0.000	0.000	0.000	0.000
76	A	189	VAL	0	0.022	0.015	50.412	0.025	0.025	0.000	0.000	0.000	0.000
77	A	190	SER	0	-0.006	0.006	46.228	0.010	0.010	0.000	0.000	0.000	0.000
78	A	191	ASP	-1	-0.742	-0.869	46.384	6.873	6.873	0.000	0.000	0.000	0.000
79	A	192	SER	0	0.025	-0.013	45.037	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	193	VAL	0	0.005	0.014	47.214	0.045	0.045	0.000	0.000	0.000	0.000
81	A	194	THR	0	-0.035	-0.019	50.259	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	195	PRO	0	-0.046	-0.017	46.712	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	196	VAL	0	-0.003	0.016	45.883	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	197	LEU	0	-0.023	-0.038	48.609	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	198	ASN	0	0.008	0.003	52.209	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	199	GLN	0	-0.037	-0.030	53.793	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	200	PRO	0	0.033	0.014	54.173	0.101	0.101	0.000	0.000	0.000	0.000
88	A	201	GLN	0	-0.009	-0.015	50.958	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	202	SER	0	-0.028	-0.025	54.436	0.003	0.003	0.000	0.000	0.000	0.000
90	A	203	GLU	-1	-0.881	-0.914	57.803	5.161	5.161	0.000	0.000	0.000	0.000
91	A	204	TRP	0	0.029	-0.008	52.508	0.029	0.029	0.000	0.000	0.000	0.000
92	A	205	PHE	0	-0.043	-0.031	54.444	0.001	0.001	0.000	0.000	0.000	0.000
93	A	206	GLY	0	-0.010	0.005	56.761	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	207	SER	0	0.037	0.031	58.958	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	208	THR	0	-0.057	-0.051	59.455	0.049	0.049	0.000	0.000	0.000	0.000
96	A	209	LEU	0	0.004	0.005	53.604	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	210	TYR	0	-0.003	-0.018	57.624	0.037	0.037	0.000	0.000	0.000	0.000
98	A	211	ASP	-1	-0.790	-0.871	60.565	5.074	5.074	0.000	0.000	0.000	0.000
99	A	212	GLN	0	-0.062	-0.016	57.101	0.030	0.030	0.000	0.000	0.000	0.000
100	A	213	VAL	0	-0.016	0.005	55.913	0.105	0.105	0.000	0.000	0.000	0.000
101	A	214	HIS	0	0.032	0.009	58.507	-0.090	-0.090	0.000	0.000	0.000	0.000
102	A	215	PRO	0	0.018	-0.002	60.505	0.036	0.036	0.000	0.000	0.000	0.000
103	A	216	ASP	-1	-0.804	-0.891	60.754	5.134	5.134	0.000	0.000	0.000	0.000
104	A	217	ASP	-1	-0.806	-0.876	56.623	5.735	5.735	0.000	0.000	0.000	0.000
105	A	218	VAL	0	0.013	0.014	58.262	0.079	0.079	0.000	0.000	0.000	0.000
106	A	219	ASP	-1	-0.805	-0.899	60.304	5.037	5.037	0.000	0.000	0.000	0.000
107	A	220	LYS	1	0.855	0.914	53.672	-5.784	-5.784	0.000	0.000	0.000	0.000
108	A	221	LEU	0	-0.027	-0.016	54.616	0.105	0.105	0.000	0.000	0.000	0.000
109	A	222	ARG	1	0.865	0.914	56.710	-4.977	-4.977	0.000	0.000	0.000	0.000
110	A	223	GLU	-1	-0.943	-0.960	56.572	5.523	5.523	0.000	0.000	0.000	0.000
111	A	224	GLN	0	-0.016	-0.015	50.762	0.150	0.150	0.000	0.000	0.000	0.000
112	A	225	LEU	0	-0.023	0.001	53.121	0.136	0.136	0.000	0.000	0.000	0.000
113	A	226	SER	0	0.018	0.034	55.568	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	227	THR	0	-0.002	-0.004	54.967	0.110	0.110	0.000	0.000	0.000	0.000
115	A	228	SER	0	-0.044	-0.024	51.009	0.001	0.001	0.000	0.000	0.000	0.000
116	A	259	SER	0	0.032	0.014	46.897	0.008	0.008	0.000	0.000	0.000	0.000
117	A	260	ARG	1	0.894	0.931	39.504	-7.549	-7.549	0.000	0.000	0.000	0.000
118	A	261	ARG	1	0.851	0.912	45.270	-6.215	-6.215	0.000	0.000	0.000	0.000
119	A	262	SER	0	-0.042	-0.040	44.896	0.191	0.191	0.000	0.000	0.000	0.000
120	A	263	PHE	0	0.015	0.008	47.001	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	264	ILE	0	0.045	0.028	46.723	0.110	0.110	0.000	0.000	0.000	0.000
122	A	265	CYS	0	-0.092	-0.023	50.189	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	266	ARG	1	0.816	0.880	52.609	-5.402	-5.402	0.000	0.000	0.000	0.000
124	A	267	MET	0	0.022	0.023	51.177	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	268	ARG	1	0.835	0.905	55.283	-5.258	-5.258	0.000	0.000	0.000	0.000
126	A	269	CYS	0	0.034	0.032	54.310	0.097	0.097	0.000	0.000	0.000	0.000
127	A	270	GLY	0	0.016	0.042	56.986	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	271	THR	0	-0.031	-0.010	58.440	0.077	0.077	0.000	0.000	0.000	0.000
129	A	301	PRO	0	0.007	-0.024	63.240	0.007	0.007	0.000	0.000	0.000	0.000
130	A	302	HIS	0	0.003	0.018	58.588	0.009	0.009	0.000	0.000	0.000	0.000
131	A	303	PHE	0	0.001	-0.013	57.104	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	304	VAL	0	0.036	0.025	51.672	0.016	0.016	0.000	0.000	0.000	0.000
133	A	305	VAL	0	-0.024	-0.017	49.380	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	306	VAL	0	0.027	0.007	48.311	0.128	0.128	0.000	0.000	0.000	0.000
135	A	307	HIS	0	0.002	-0.004	44.783	0.015	0.015	0.000	0.000	0.000	0.000
136	A	308	CYS	0	0.001	0.015	46.128	0.042	0.042	0.000	0.000	0.000	0.000
137	A	309	THR	0	-0.012	0.001	41.759	0.056	0.056	0.000	0.000	0.000	0.000
138	A	310	GLY	0	0.050	0.019	44.242	0.054	0.054	0.000	0.000	0.000	0.000
139	A	311	TYR	0	-0.072	-0.029	42.706	0.069	0.069	0.000	0.000	0.000	0.000
140	A	312	ILE	0	0.029	0.024	45.877	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	313	LYS	1	0.924	0.981	47.237	-6.320	-6.320	0.000	0.000	0.000	0.000
142	A	314	ALA	0	0.031	0.009	49.031	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	315	TRP	0	0.009	-0.012	50.683	0.130	0.130	0.000	0.000	0.000	0.000
144	A	334	LYS	1	0.986	0.982	57.915	-5.237	-5.237	0.000	0.000	0.000	0.000
145	A	335	PHE	0	-0.028	-0.010	52.771	0.086	0.086	0.000	0.000	0.000	0.000
146	A	336	CYS	0	-0.012	0.007	51.584	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	337	LEU	0	0.008	0.025	48.361	0.121	0.121	0.000	0.000	0.000	0.000
148	A	338	VAL	0	-0.021	-0.005	44.742	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	339	ALA	0	-0.003	-0.021	45.494	0.100	0.100	0.000	0.000	0.000	0.000
150	A	340	ILE	0	0.030	0.019	40.719	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	341	GLY	0	-0.004	0.005	44.772	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	342	ARG	1	0.870	0.924	40.862	-7.466	-7.466	0.000	0.000	0.000	0.000
153	A	343	LEU	0	0.039	0.042	45.083	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	344	GLN	0	-0.022	-0.012	43.946	0.113	0.113	0.000	0.000	0.000	0.000
155	A	345	VAL	0	0.033	0.026	40.799	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	346	THR	0	-0.007	-0.001	43.822	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	360	PRO	0	0.008	-0.022	66.634	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	361	THR	0	0.001	0.010	64.343	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	362	GLU	-1	-0.832	-0.916	61.720	5.269	5.269	0.000	0.000	0.000	0.000
160	A	363	PHE	0	-0.017	-0.008	65.204	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	364	ILE	0	-0.007	0.005	58.910	0.025	0.025	0.000	0.000	0.000	0.000
162	A	365	SER	0	-0.035	-0.038	62.607	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	366	ARG	1	0.885	0.957	57.153	-5.422	-5.422	0.000	0.000	0.000	0.000
164	A	367	HIS	0	0.054	0.033	61.755	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	368	ASN	0	0.029	0.028	61.731	0.096	0.096	0.000	0.000	0.000	0.000
166	A	369	ILE	0	0.049	0.005	60.388	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	370	GLU	-1	-0.841	-0.923	63.288	4.923	4.923	0.000	0.000	0.000	0.000
168	A	371	GLY	0	0.045	0.039	66.180	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	372	ILE	0	-0.062	-0.026	67.576	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	373	PHE	0	0.009	0.005	66.551	0.100	0.100	0.000	0.000	0.000	0.000
171	A	374	THR	0	-0.004	-0.013	62.610	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	375	PHE	0	-0.017	-0.020	61.336	0.037	0.037	0.000	0.000	0.000	0.000
173	A	376	VAL	0	0.016	0.008	64.260	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	377	ASP	-1	-0.757	-0.839	63.003	5.071	5.071	0.000	0.000	0.000	0.000
175	A	378	HIS	0	0.068	0.014	64.181	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	379	ARG	1	0.776	0.863	61.946	-5.245	-5.245	0.000	0.000	0.000	0.000
177	A	380	CYS	0	-0.044	-0.010	68.257	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	381	VAL	0	-0.007	-0.006	70.304	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	382	ALA	0	-0.043	-0.019	70.804	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	383	THR	0	-0.013	0.013	68.826	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	384	VAL	0	0.024	0.015	72.105	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	385	GLY	0	0.029	0.019	74.765	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	386	TYR	0	-0.098	-0.060	74.439	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	387	GLN	0	0.016	0.005	73.877	0.085	0.085	0.000	0.000	0.000	0.000
185	A	388	PRO	0	0.070	0.020	69.297	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	389	GLN	0	0.051	0.017	71.311	0.056	0.056	0.000	0.000	0.000	0.000
187	A	390	GLU	-1	-0.787	-0.875	73.457	4.113	4.113	0.000	0.000	0.000	0.000
188	A	391	LEU	0	-0.005	0.022	70.447	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	392	LEU	0	-0.017	-0.019	66.978	0.009	0.009	0.000	0.000	0.000	0.000
190	A	393	GLY	0	-0.019	-0.008	69.700	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	394	LYS	1	0.824	0.918	71.316	-4.403	-4.403	0.000	0.000	0.000	0.000
192	A	395	ASN	0	-0.021	-0.029	70.422	0.097	0.097	0.000	0.000	0.000	0.000
193	A	396	ILE	0	0.029	0.017	67.689	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	397	VAL	0	0.010	-0.008	71.092	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	398	GLU	-1	-0.856	-0.919	73.364	4.242	4.242	0.000	0.000	0.000	0.000
196	A	399	PHE	0	-0.040	-0.027	73.805	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	400	CYS	0	-0.022	0.030	73.515	0.003	0.003	0.000	0.000	0.000	0.000
198	A	401	HIS	0	0.048	0.040	75.571	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	402	PRO	0	0.018	-0.018	77.451	0.052	0.052	0.000	0.000	0.000	0.000
200	A	403	GLU	-1	-0.858	-0.899	78.513	4.071	4.071	0.000	0.000	0.000	0.000
201	A	404	ASP	-1	-0.725	-0.856	74.006	4.333	4.333	0.000	0.000	0.000	0.000
202	A	405	GLN	0	-0.070	-0.061	73.456	0.079	0.079	0.000	0.000	0.000	0.000
203	A	406	GLN	0	-0.010	0.007	71.326	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	407	LEU	0	0.081	0.042	70.355	0.069	0.069	0.000	0.000	0.000	0.000
205	A	408	LEU	0	-0.003	0.010	67.938	0.090	0.090	0.000	0.000	0.000	0.000
206	A	409	ARG	1	0.885	0.926	67.878	-4.312	-4.312	0.000	0.000	0.000	0.000
207	A	410	ASP	-1	-0.827	-0.905	67.447	4.739	4.739	0.000	0.000	0.000	0.000
208	A	411	SER	0	-0.006	-0.012	63.792	0.099	0.099	0.000	0.000	0.000	0.000
209	A	412	PHE	0	-0.021	-0.007	63.196	0.098	0.098	0.000	0.000	0.000	0.000
210	A	413	GLN	0	-0.047	-0.034	62.870	0.121	0.121	0.000	0.000	0.000	0.000
211	A	414	GLN	0	-0.025	-0.008	60.726	0.107	0.107	0.000	0.000	0.000	0.000
212	A	415	VAL	0	0.036	0.013	58.680	0.100	0.100	0.000	0.000	0.000	0.000
213	A	416	VAL	0	-0.017	0.022	57.674	0.114	0.114	0.000	0.000	0.000	0.000
214	A	417	LYS	1	0.901	0.951	57.602	-5.137	-5.137	0.000	0.000	0.000	0.000
215	A	418	LEU	0	-0.045	-0.012	55.392	0.091	0.091	0.000	0.000	0.000	0.000
216	A	419	LYS	1	0.858	0.925	51.170	-6.208	-6.208	0.000	0.000	0.000	0.000
217	A	420	GLY	0	0.001	0.001	51.229	0.115	0.115	0.000	0.000	0.000	0.000
218	A	421	GLN	0	-0.064	-0.024	50.787	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	422	VAL	0	-0.030	-0.017	53.649	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	423	LEU	0	-0.001	0.018	56.206	0.001	0.001	0.000	0.000	0.000	0.000
221	A	424	SER	0	0.002	-0.027	59.717	0.008	0.008	0.000	0.000	0.000	0.000
222	A	425	VAL	0	-0.020	0.013	62.696	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	426	MET	0	-0.022	-0.027	66.440	0.039	0.039	0.000	0.000	0.000	0.000
224	A	427	PHE	0	-0.024	-0.013	68.846	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	428	ARG	1	0.775	0.864	72.911	-4.124	-4.124	0.000	0.000	0.000	0.000
226	A	429	PHE	0	0.036	0.001	71.216	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	430	ARG	1	0.844	0.929	75.459	-4.208	-4.208	0.000	0.000	0.000	0.000
228	A	431	SER	0	0.021	-0.004	77.529	0.011	0.011	0.000	0.000	0.000	0.000
229	A	432	LYS	1	0.837	0.912	78.445	-4.124	-4.124	0.000	0.000	0.000	0.000
230	A	433	THR	0	-0.016	-0.015	80.172	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	434	ARG	1	0.884	0.941	82.080	-3.904	-3.904	0.000	0.000	0.000	0.000
232	A	435	GLU	-1	-0.921	-0.948	81.382	3.961	3.961	0.000	0.000	0.000	0.000
233	A	436	TRP	0	0.003	0.000	78.417	0.065	0.065	0.000	0.000	0.000	0.000
234	A	437	LEU	0	0.037	0.030	75.527	0.000	0.000	0.000	0.000	0.000	0.000
235	A	438	TRP	0	0.004	0.013	73.482	0.051	0.051	0.000	0.000	0.000	0.000
236	A	439	MET	0	-0.027	0.002	69.213	0.032	0.032	0.000	0.000	0.000	0.000
237	A	440	ARG	1	0.910	0.925	61.615	-5.182	-5.182	0.000	0.000	0.000	0.000
238	A	441	THR	0	0.000	-0.004	64.970	0.015	0.015	0.000	0.000	0.000	0.000
239	A	442	SER	0	0.001	0.017	59.568	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	443	SER	0	-0.022	-0.024	59.875	0.000	0.000	0.000	0.000	0.000	0.000
241	A	444	PHE	0	0.049	0.019	53.109	0.033	0.033	0.000	0.000	0.000	0.000
242	A	445	THR	0	-0.039	-0.029	55.556	-0.078	-0.078	0.000	0.000	0.000	0.000
243	A	446	PHE	0	-0.005	0.000	50.824	0.126	0.126	0.000	0.000	0.000	0.000
244	A	447	GLN	0	-0.004	-0.024	50.464	-0.205	-0.205	0.000	0.000	0.000	0.000
245	A	448	ASN	0	-0.002	-0.003	48.923	0.246	0.246	0.000	0.000	0.000	0.000
246	A	449	PRO	0	-0.032	-0.034	44.917	0.078	0.078	0.000	0.000	0.000	0.000
247	A	450	TYR	0	-0.066	-0.014	42.748	0.240	0.240	0.000	0.000	0.000	0.000
248	A	451	SER	0	0.017	-0.003	45.642	0.072	0.072	0.000	0.000	0.000	0.000
249	A	452	ASP	-1	-0.812	-0.895	47.828	6.438	6.438	0.000	0.000	0.000	0.000
250	A	453	GLU	-1	-0.885	-0.944	49.604	5.781	5.781	0.000	0.000	0.000	0.000
251	A	454	ILE	0	-0.037	-0.025	53.112	0.057	0.057	0.000	0.000	0.000	0.000
252	A	455	GLU	-1	-0.860	-0.911	52.602	5.969	5.969	0.000	0.000	0.000	0.000
253	A	456	TYR	0	-0.065	-0.037	54.278	-0.127	-0.127	0.000	0.000	0.000	0.000
254	A	457	ILE	0	0.004	0.014	57.295	0.095	0.095	0.000	0.000	0.000	0.000
255	A	458	ILE	0	-0.040	-0.014	54.865	-0.078	-0.078	0.000	0.000	0.000	0.000
256	A	459	CYS	0	-0.027	-0.016	58.996	0.025	0.025	0.000	0.000	0.000	0.000
257	A	460	THR	0	-0.022	-0.012	59.674	0.054	0.054	0.000	0.000	0.000	0.000
258	A	461	ASN	0	-0.016	-0.021	62.081	0.022	0.022	0.000	0.000	0.000	0.000
259	A	462	THR	0	0.038	0.017	64.140	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	463	ASN	0	-0.002	-0.009	66.650	0.000	0.000	0.000	0.000	0.000	0.000
261	A	464	VAL	0	-0.024	-0.004	69.308	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:GLU)