FMO DATABASE

FMODB ID: 4L9MN

Calculation Name: 1AOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AOA

Chain ID: A

ChEMBL ID:

UniProt ID: P13797

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3107973.394005
FMO2-HF: Nuclear repulsion	3010483.106109
FMO2-HF: Total energy	-97490.287896
FMO2-MP2: Total energy	-97774.24368

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:121:TYR)

Summations of interaction energy for fragment #1(A:121: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.
-62.746	-60.366	40.797	-17.204	-25.968	-0.052

Interaction energy analysis for fragmet #1(A:121:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.065

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	123	GLU	-1	-0.744	-0.854	1.559	-43.890	-49.995	25.941	-11.358	-8.478	-0.095
4	A	124	GLU	-1	-0.822	-0.885	3.424	-4.221	-4.221	0.013	0.247	-0.259	0.000
5	A	125	GLU	-1	-0.792	-0.891	4.737	-0.824	-0.639	-0.001	-0.006	-0.178	0.000
6	A	126	LYS	1	0.758	0.880	2.575	9.068	10.834	0.488	-0.611	-1.643	0.001
7	A	127	TYR	0	-0.019	-0.014	4.903	1.261	1.342	-0.001	-0.007	-0.072	0.000
8	A	128	ALA	0	0.006	0.005	7.244	0.729	0.729	0.000	0.000	0.000	0.000
9	A	129	PHE	0	0.014	-0.017	7.773	0.344	0.344	0.000	0.000	0.000	0.000
10	A	130	VAL	0	0.005	0.017	7.999	0.345	0.345	0.000	0.000	0.000	0.000
11	A	131	ASN	0	-0.027	-0.020	10.345	0.422	0.422	0.000	0.000	0.000	0.000
12	A	132	TRP	0	0.037	0.042	12.807	0.144	0.144	0.000	0.000	0.000	0.000
13	A	133	ILE	0	0.007	-0.017	11.419	0.134	0.134	0.000	0.000	0.000	0.000
14	A	134	ASN	0	-0.004	-0.017	13.598	0.180	0.180	0.000	0.000	0.000	0.000
15	A	135	LYS	1	0.811	0.894	16.035	0.479	0.479	0.000	0.000	0.000	0.000
16	A	136	ALA	0	-0.014	-0.004	17.852	0.061	0.061	0.000	0.000	0.000	0.000
17	A	137	LEU	0	0.022	-0.006	17.155	0.067	0.067	0.000	0.000	0.000	0.000
18	A	138	GLU	-1	-0.825	-0.874	20.219	-0.356	-0.356	0.000	0.000	0.000	0.000
19	A	139	ASN	0	-0.036	-0.026	21.414	0.024	0.024	0.000	0.000	0.000	0.000
20	A	140	ASP	-1	-0.744	-0.863	22.411	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	141	PRO	0	-0.057	-0.038	24.416	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	142	ASP	-1	-0.848	-0.898	23.910	0.005	0.005	0.000	0.000	0.000	0.000
23	A	143	CYS	0	-0.059	-0.036	19.217	0.027	0.027	0.000	0.000	0.000	0.000
24	A	144	ARG	1	0.879	0.931	19.985	0.108	0.108	0.000	0.000	0.000	0.000
25	A	145	HIS	0	-0.083	-0.041	19.507	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	146	VAL	0	-0.052	-0.027	14.789	0.019	0.019	0.000	0.000	0.000	0.000
27	A	147	ILE	0	0.002	0.039	15.397	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	148	PRO	0	-0.040	-0.036	16.462	0.037	0.037	0.000	0.000	0.000	0.000
29	A	149	MET	0	0.016	0.021	11.175	0.073	0.073	0.000	0.000	0.000	0.000
30	A	150	ASN	0	0.019	-0.005	10.978	-0.311	-0.311	0.000	0.000	0.000	0.000
31	A	151	PRO	0	0.058	0.038	8.232	-0.171	-0.171	0.000	0.000	0.000	0.000
32	A	152	ASN	0	-0.047	-0.032	6.867	-1.280	-1.280	0.000	0.000	0.000	0.000
33	A	153	THR	0	-0.061	-0.025	6.444	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	154	ASP	-1	-0.754	-0.884	4.798	-0.572	-0.295	-0.001	-0.017	-0.258	0.000
35	A	155	ASP	-1	-0.818	-0.906	5.582	-0.327	-0.266	-0.001	-0.001	-0.058	0.000
36	A	156	LEU	0	0.048	0.032	6.380	0.305	0.305	0.000	0.000	0.000	0.000
37	A	157	PHE	0	-0.035	-0.025	2.769	-3.155	-0.402	2.509	-1.349	-3.913	0.018
38	A	158	LYS	1	0.779	0.883	8.487	-0.655	-0.655	0.000	0.000	0.000	0.000
39	A	159	ALA	0	0.017	0.008	11.518	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	160	VAL	0	0.000	0.000	10.936	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	161	GLY	0	-0.003	0.006	13.594	0.022	0.022	0.000	0.000	0.000	0.000
42	A	162	ASP	-1	-0.815	-0.917	15.492	0.173	0.173	0.000	0.000	0.000	0.000
43	A	163	GLY	0	0.017	-0.005	17.664	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	164	ILE	0	-0.024	-0.004	18.822	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	165	VAL	0	0.045	0.021	14.597	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	166	LEU	0	-0.011	-0.002	13.141	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	167	CYS	0	-0.031	-0.016	17.100	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	168	LYS	1	0.813	0.883	20.014	0.004	0.004	0.000	0.000	0.000	0.000
49	A	169	MET	0	0.004	0.005	15.361	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	170	ILE	0	-0.031	-0.016	18.222	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	171	ASN	0	0.000	-0.018	20.334	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	172	LEU	0	-0.043	-0.012	20.135	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	173	SER	0	-0.057	-0.046	18.579	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	174	VAL	0	-0.019	-0.015	21.626	0.003	0.003	0.000	0.000	0.000	0.000
55	A	175	PRO	0	0.028	0.029	24.643	0.023	0.023	0.000	0.000	0.000	0.000
56	A	176	ASP	-1	-0.950	-0.973	27.450	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	177	THR	0	-0.044	-0.021	23.878	0.020	0.020	0.000	0.000	0.000	0.000
58	A	178	ILE	0	-0.055	-0.027	22.269	0.026	0.026	0.000	0.000	0.000	0.000
59	A	179	ASP	-1	-0.783	-0.873	26.907	0.033	0.033	0.000	0.000	0.000	0.000
60	A	180	GLU	-1	-0.715	-0.861	26.266	0.019	0.019	0.000	0.000	0.000	0.000
61	A	181	ARG	1	0.783	0.888	29.235	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	182	ALA	0	-0.057	-0.034	29.085	0.007	0.007	0.000	0.000	0.000	0.000
63	A	183	ILE	0	0.013	0.030	23.899	0.024	0.024	0.000	0.000	0.000	0.000
64	A	184	ASN	0	-0.024	-0.021	26.336	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	185	LYS	1	0.860	0.913	25.411	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	186	LYS	1	0.926	0.960	26.525	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	187	LYS	1	0.895	0.929	28.500	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	188	LEU	0	0.075	0.051	22.854	0.007	0.007	0.000	0.000	0.000	0.000
69	A	189	THR	0	0.036	0.022	24.977	0.023	0.023	0.000	0.000	0.000	0.000
70	A	190	PRO	0	0.048	0.005	23.158	0.005	0.005	0.000	0.000	0.000	0.000
71	A	191	PHE	0	0.044	0.034	23.792	0.022	0.022	0.000	0.000	0.000	0.000
72	A	192	ILE	0	0.007	0.009	25.684	0.005	0.005	0.000	0.000	0.000	0.000
73	A	193	ILE	0	-0.007	0.003	19.871	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	194	GLN	0	-0.043	-0.032	21.094	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	195	GLU	-1	-0.873	-0.926	22.257	0.300	0.300	0.000	0.000	0.000	0.000
76	A	196	ASN	0	-0.014	-0.004	21.678	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	197	LEU	0	-0.046	-0.014	16.386	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	198	ASN	0	-0.022	-0.019	19.514	0.058	0.058	0.000	0.000	0.000	0.000
79	A	199	LEU	0	0.000	0.018	21.981	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	200	ALA	0	0.031	0.019	18.105	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	201	LEU	0	-0.011	-0.007	15.596	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	202	ASN	0	-0.065	-0.046	18.935	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	203	SER	0	0.008	-0.006	21.834	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	204	ALA	0	0.031	0.004	17.205	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	205	SER	0	-0.016	-0.014	19.341	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	206	ALA	0	-0.073	-0.027	20.722	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	207	ILE	0	-0.010	0.005	19.336	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	208	GLY	0	0.024	0.018	21.290	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	209	CYS	0	-0.091	-0.029	15.858	0.004	0.004	0.000	0.000	0.000	0.000
90	A	210	HIS	0	-0.043	-0.035	15.287	0.017	0.017	0.000	0.000	0.000	0.000
91	A	211	VAL	0	0.040	0.011	14.400	0.098	0.098	0.000	0.000	0.000	0.000
92	A	212	VAL	0	-0.001	-0.002	15.934	0.055	0.055	0.000	0.000	0.000	0.000
93	A	213	ASN	0	-0.076	-0.035	13.679	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	214	ILE	0	-0.029	-0.008	11.580	0.189	0.189	0.000	0.000	0.000	0.000
95	A	215	GLY	0	0.052	0.029	14.410	-0.134	-0.134	0.000	0.000	0.000	0.000
96	A	216	ALA	0	0.052	0.012	15.348	0.082	0.082	0.000	0.000	0.000	0.000
97	A	217	GLU	-1	-0.820	-0.906	16.357	0.683	0.683	0.000	0.000	0.000	0.000
98	A	218	ASP	-1	-0.795	-0.885	11.257	1.521	1.521	0.000	0.000	0.000	0.000
99	A	219	LEU	0	0.007	0.006	11.208	0.238	0.238	0.000	0.000	0.000	0.000
100	A	220	ARG	1	0.822	0.899	12.860	-0.636	-0.636	0.000	0.000	0.000	0.000
101	A	221	ALA	0	-0.060	-0.020	11.828	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	222	GLY	0	0.038	0.026	9.507	0.237	0.237	0.000	0.000	0.000	0.000
103	A	223	LYS	1	0.851	0.903	7.129	-1.431	-1.431	0.000	0.000	0.000	0.000
104	A	224	PRO	0	0.033	0.025	2.464	-2.929	-1.093	3.021	-1.136	-3.721	0.009
105	A	225	HIS	0	0.023	-0.005	2.234	-13.523	-12.707	7.247	-2.409	-5.654	0.016
106	A	226	LEU	0	-0.037	-0.009	4.131	-1.078	-1.039	0.003	-0.032	-0.010	0.000
107	A	227	VAL	0	0.008	0.016	6.782	-0.496	-0.496	0.000	0.000	0.000	0.000
108	A	228	LEU	0	0.006	0.005	2.367	-1.542	-0.871	1.579	-0.525	-1.724	-0.001
109	A	229	GLY	0	0.013	0.011	6.302	-0.349	-0.349	0.000	0.000	0.000	0.000
110	A	230	LEU	0	-0.003	0.006	8.303	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	231	LEU	0	0.011	-0.004	8.613	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	232	TRP	0	0.032	0.010	9.433	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	233	GLN	0	-0.042	-0.014	11.201	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	234	ILE	0	0.070	0.031	14.140	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	235	ILE	0	-0.024	0.015	11.729	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	236	LYS	1	0.796	0.901	15.180	0.134	0.134	0.000	0.000	0.000	0.000
117	A	237	ILE	0	-0.003	-0.009	16.914	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	238	GLY	0	0.043	0.021	19.166	0.003	0.003	0.000	0.000	0.000	0.000
119	A	239	LEU	0	-0.060	-0.027	16.964	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	240	PHE	0	-0.010	-0.005	19.687	0.004	0.004	0.000	0.000	0.000	0.000
121	A	241	ALA	0	0.031	0.031	22.803	0.016	0.016	0.000	0.000	0.000	0.000
122	A	242	ASP	-1	-0.824	-0.913	25.133	-0.194	-0.194	0.000	0.000	0.000	0.000
123	A	243	ILE	0	-0.056	-0.029	23.583	0.010	0.010	0.000	0.000	0.000	0.000
124	A	244	GLU	-1	-0.891	-0.947	26.485	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	245	LEU	0	-0.056	-0.026	28.655	0.015	0.015	0.000	0.000	0.000	0.000
126	A	246	SER	0	-0.041	-0.022	30.511	0.001	0.001	0.000	0.000	0.000	0.000
127	A	247	ARG	1	0.871	0.927	30.786	0.073	0.073	0.000	0.000	0.000	0.000
128	A	248	ASN	0	-0.044	-0.012	34.324	0.000	0.000	0.000	0.000	0.000	0.000
129	A	249	GLU	-1	-0.879	-0.946	37.938	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	250	ALA	0	-0.059	-0.012	35.320	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	251	LEU	0	-0.062	-0.027	34.628	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	260	THR	0	-0.046	-0.058	41.111	0.001	0.001	0.000	0.000	0.000	0.000
133	A	261	LEU	0	0.031	0.017	39.505	0.000	0.000	0.000	0.000	0.000	0.000
134	A	262	GLU	-1	-0.766	-0.872	38.195	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	263	GLU	-1	-0.769	-0.860	37.268	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	264	LEU	0	-0.034	-0.023	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	265	MET	0	-0.033	-0.009	33.710	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	266	LYS	1	0.759	0.864	32.867	0.029	0.029	0.000	0.000	0.000	0.000
139	A	267	LEU	0	-0.057	0.003	30.252	0.006	0.006	0.000	0.000	0.000	0.000
140	A	268	SER	0	-0.006	-0.030	25.864	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	269	PRO	0	0.084	0.023	23.790	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	270	GLU	-1	-0.799	-0.896	20.442	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	271	GLU	-1	-0.860	-0.899	24.037	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	272	LEU	0	-0.018	-0.008	27.396	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	273	LEU	0	0.032	0.027	22.651	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	274	LEU	0	-0.008	-0.007	25.822	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	275	ARG	1	0.799	0.883	27.729	0.103	0.103	0.000	0.000	0.000	0.000
148	A	276	TRP	0	0.046	0.015	26.173	0.001	0.001	0.000	0.000	0.000	0.000
149	A	277	ALA	0	0.024	0.016	27.170	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	278	ASN	0	-0.037	-0.036	29.310	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	279	PHE	0	0.040	0.040	31.990	0.005	0.005	0.000	0.000	0.000	0.000
152	A	280	HIS	0	-0.001	-0.007	31.610	0.010	0.010	0.000	0.000	0.000	0.000
153	A	281	LEU	0	-0.021	0.002	29.274	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	282	GLU	-1	-0.841	-0.905	33.354	-0.151	-0.151	0.000	0.000	0.000	0.000
155	A	283	ASN	0	-0.088	-0.049	36.763	0.013	0.013	0.000	0.000	0.000	0.000
156	A	284	SER	0	-0.033	-0.030	34.838	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	285	GLY	0	-0.056	-0.018	37.291	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	286	TRP	0	-0.010	-0.006	30.931	0.004	0.004	0.000	0.000	0.000	0.000
159	A	287	GLN	0	-0.026	-0.024	33.147	0.002	0.002	0.000	0.000	0.000	0.000
160	A	288	LYS	1	0.856	0.912	32.557	0.148	0.148	0.000	0.000	0.000	0.000
161	A	289	ILE	0	-0.032	-0.010	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	290	ASN	0	-0.050	-0.041	27.058	0.034	0.034	0.000	0.000	0.000	0.000
163	A	291	ASN	0	-0.043	-0.029	21.897	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	292	PHE	0	0.060	0.029	20.414	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	293	SER	0	-0.003	-0.011	17.914	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	294	ALA	0	0.019	0.002	19.383	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	295	ASP	-1	-0.779	-0.883	21.997	-0.308	-0.308	0.000	0.000	0.000	0.000
168	A	296	ILE	0	0.001	0.004	19.553	0.016	0.016	0.000	0.000	0.000	0.000
169	A	297	LYS	1	0.790	0.913	18.250	0.656	0.656	0.000	0.000	0.000	0.000
170	A	298	ASP	-1	-0.741	-0.854	22.291	-0.429	-0.429	0.000	0.000	0.000	0.000
171	A	299	SER	0	0.006	-0.002	23.327	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	300	LYS	1	0.826	0.922	25.200	0.367	0.367	0.000	0.000	0.000	0.000
173	A	301	ALA	0	0.024	0.013	26.611	0.018	0.018	0.000	0.000	0.000	0.000
174	A	302	TYR	0	0.026	-0.021	19.821	0.043	0.043	0.000	0.000	0.000	0.000
175	A	303	PHE	0	-0.020	-0.006	26.275	0.008	0.008	0.000	0.000	0.000	0.000
176	A	304	HIS	0	0.010	0.008	29.031	0.014	0.014	0.000	0.000	0.000	0.000
177	A	305	LEU	0	0.001	0.008	26.025	0.016	0.016	0.000	0.000	0.000	0.000
178	A	306	LEU	0	0.016	0.006	25.441	0.014	0.014	0.000	0.000	0.000	0.000
179	A	307	ASN	0	-0.051	-0.034	29.203	0.012	0.012	0.000	0.000	0.000	0.000
180	A	308	GLN	0	-0.023	-0.019	32.865	0.010	0.010	0.000	0.000	0.000	0.000
181	A	309	ILE	0	-0.010	0.013	28.385	0.017	0.017	0.000	0.000	0.000	0.000
182	A	310	ALA	0	-0.007	0.018	31.466	0.004	0.004	0.000	0.000	0.000	0.000
183	A	311	PRO	0	0.046	0.034	31.665	0.016	0.016	0.000	0.000	0.000	0.000
184	A	312	LYS	1	0.794	0.871	34.859	0.228	0.228	0.000	0.000	0.000	0.000
185	A	313	GLY	0	-0.046	-0.011	38.477	0.006	0.006	0.000	0.000	0.000	0.000
186	A	314	GLN	0	-0.094	-0.048	39.860	0.006	0.006	0.000	0.000	0.000	0.000
187	A	315	LYS	1	0.923	0.934	36.046	0.156	0.156	0.000	0.000	0.000	0.000
188	A	316	GLU	-1	-0.862	-0.915	38.994	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	317	GLY	0	-0.007	-0.008	39.932	0.006	0.006	0.000	0.000	0.000	0.000
190	A	318	GLU	-1	-0.815	-0.891	35.881	-0.206	-0.206	0.000	0.000	0.000	0.000
191	A	319	PRO	0	-0.014	-0.021	36.057	0.007	0.007	0.000	0.000	0.000	0.000
192	A	320	ARG	1	0.821	0.892	36.578	0.189	0.189	0.000	0.000	0.000	0.000
193	A	321	ILE	0	-0.039	-0.024	31.564	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	322	ASP	-1	-0.791	-0.849	34.134	-0.226	-0.226	0.000	0.000	0.000	0.000
195	A	323	ILE	0	-0.015	-0.005	30.448	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	324	ASN	0	-0.009	0.010	31.697	0.034	0.034	0.000	0.000	0.000	0.000
197	A	325	MET	0	0.081	0.036	31.652	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	326	SER	0	-0.102	-0.065	33.468	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	327	GLY	0	0.090	0.026	29.875	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	328	PHE	0	-0.008	-0.002	29.653	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	329	ASN	0	0.006	-0.019	31.350	0.000	0.000	0.000	0.000	0.000	0.000
202	A	330	GLU	-1	-0.847	-0.914	28.360	-0.414	-0.414	0.000	0.000	0.000	0.000
203	A	331	THR	0	-0.073	-0.019	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	332	ASP	-1	-0.849	-0.934	24.746	-0.591	-0.591	0.000	0.000	0.000	0.000
205	A	333	ASP	-1	-0.796	-0.913	23.865	-0.483	-0.483	0.000	0.000	0.000	0.000
206	A	334	LEU	0	0.002	0.015	18.236	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	335	LYS	1	0.843	0.911	22.077	0.446	0.446	0.000	0.000	0.000	0.000
208	A	336	ARG	1	0.713	0.857	24.622	0.464	0.464	0.000	0.000	0.000	0.000
209	A	337	ALA	0	0.046	0.025	20.656	0.015	0.015	0.000	0.000	0.000	0.000
210	A	338	GLU	-1	-0.846	-0.906	19.925	-0.848	-0.848	0.000	0.000	0.000	0.000
211	A	339	SER	0	-0.034	-0.031	22.182	0.034	0.034	0.000	0.000	0.000	0.000
212	A	340	MET	0	-0.053	-0.003	21.426	0.039	0.039	0.000	0.000	0.000	0.000
213	A	341	LEU	0	0.028	-0.002	18.161	0.021	0.021	0.000	0.000	0.000	0.000
214	A	342	GLN	0	-0.007	-0.003	22.342	0.044	0.044	0.000	0.000	0.000	0.000
215	A	343	GLN	0	0.023	0.009	24.730	0.066	0.066	0.000	0.000	0.000	0.000
216	A	344	ALA	0	0.043	0.023	22.520	0.030	0.030	0.000	0.000	0.000	0.000
217	A	345	ASP	-1	-0.836	-0.932	22.079	-0.640	-0.640	0.000	0.000	0.000	0.000
218	A	346	LYS	1	0.763	0.892	24.322	0.360	0.360	0.000	0.000	0.000	0.000
219	A	347	LEU	0	-0.008	-0.003	26.585	0.031	0.031	0.000	0.000	0.000	0.000
220	A	348	GLY	0	-0.009	0.011	24.255	0.014	0.014	0.000	0.000	0.000	0.000
221	A	349	CYS	0	-0.038	-0.024	22.310	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	350	ARG	1	0.747	0.867	18.158	0.789	0.789	0.000	0.000	0.000	0.000
223	A	351	GLN	0	0.025	-0.006	15.726	-0.142	-0.142	0.000	0.000	0.000	0.000
224	A	352	PHE	0	-0.010	-0.011	12.845	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	353	VAL	0	-0.042	-0.011	12.645	-0.235	-0.235	0.000	0.000	0.000	0.000
226	A	354	THR	0	-0.013	-0.025	12.262	0.123	0.123	0.000	0.000	0.000	0.000
227	A	355	PRO	0	0.039	-0.006	15.049	0.029	0.029	0.000	0.000	0.000	0.000
228	A	356	ALA	0	0.020	0.019	13.447	0.089	0.089	0.000	0.000	0.000	0.000
229	A	357	ASP	-1	-0.805	-0.861	11.244	-2.068	-2.068	0.000	0.000	0.000	0.000
230	A	358	VAL	0	0.000	0.020	14.223	0.120	0.120	0.000	0.000	0.000	0.000
231	A	359	VAL	0	0.039	0.019	17.946	0.074	0.074	0.000	0.000	0.000	0.000
232	A	360	SER	0	-0.065	-0.052	14.374	0.075	0.075	0.000	0.000	0.000	0.000
233	A	361	GLY	0	0.011	0.016	16.539	0.089	0.089	0.000	0.000	0.000	0.000
234	A	362	ASN	0	0.008	0.001	9.635	0.331	0.331	0.000	0.000	0.000	0.000
235	A	363	PRO	0	0.045	0.009	13.069	0.021	0.021	0.000	0.000	0.000	0.000
236	A	364	LYS	1	0.784	0.902	8.008	0.793	0.793	0.000	0.000	0.000	0.000
237	A	365	LEU	0	0.026	0.010	8.964	0.091	0.091	0.000	0.000	0.000	0.000
238	A	366	ASN	0	0.012	0.000	13.300	0.131	0.131	0.000	0.000	0.000	0.000
239	A	367	LEU	0	-0.013	0.004	16.804	0.065	0.065	0.000	0.000	0.000	0.000
240	A	368	ALA	0	0.011	0.003	14.911	0.058	0.058	0.000	0.000	0.000	0.000
241	A	369	PHE	0	-0.013	-0.006	16.894	0.048	0.048	0.000	0.000	0.000	0.000
242	A	370	VAL	0	-0.003	-0.015	18.569	0.052	0.052	0.000	0.000	0.000	0.000
243	A	371	ALA	0	0.031	0.013	19.878	0.042	0.042	0.000	0.000	0.000	0.000
244	A	372	ASN	0	-0.007	-0.009	19.571	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	373	LEU	0	-0.041	-0.012	21.643	0.022	0.022	0.000	0.000	0.000	0.000
246	A	374	PHE	0	-0.022	0.006	24.592	0.030	0.030	0.000	0.000	0.000	0.000
247	A	375	ASN	0	-0.108	-0.071	23.264	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:121:TYR)