FMO DATABASE

FMODB ID: NN4YQ

Calculation Name: 3EET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EET

Chain ID: A

ChEMBL ID:

UniProt ID: Q82IF8

Base Structure: X-ray

Registration Date: 2023-09-24

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2786430.429306
FMO2-HF: Nuclear repulsion	2691288.327089
FMO2-HF: Total energy	-95142.102217
FMO2-MP2: Total energy	-95419.269458

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:-4:TYR)

Summations of interaction energy for fragment #1(A:-4: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.
-39.697	-16.007	15.99	-12.901	-26.78	-0.003

Interaction energy analysis for fragmet #1(A:-4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.005

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	5	GLU	-1	-0.880	-0.935	46.733	-0.057	-0.057	0.000	0.000	0.000	0.000
4	A	6	GLN	0	0.022	0.018	38.939	0.000	0.000	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.102	0.049	40.057	0.002	0.002	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.063	0.028	41.896	0.000	0.000	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.049	0.015	35.238	0.004	0.004	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.020	0.004	35.286	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.814	0.900	38.606	0.060	0.060	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.023	-0.011	40.114	0.001	0.001	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.014	0.003	35.366	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.000	-0.008	36.655	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.807	-0.857	38.149	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.010	-0.010	37.198	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.851	0.896	32.359	0.093	0.093	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.835	0.914	35.364	0.042	0.042	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.892	0.924	37.837	0.051	0.051	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.010	-0.012	32.075	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.069	-0.033	32.663	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.870	-0.917	34.811	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.030	0.030	36.431	0.005	0.005	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.049	-0.038	37.416	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.097	-0.037	36.463	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.070	0.039	34.770	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.050	0.012	29.428	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	HIS	0	-0.039	-0.029	26.731	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.005	0.014	31.489	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.805	0.888	34.106	0.063	0.063	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.022	-0.001	34.255	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.016	0.006	36.562	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.022	0.007	38.969	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.063	0.013	38.237	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.014	0.004	41.086	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.860	0.921	43.250	0.049	0.049	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.009	0.005	39.064	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.874	0.918	43.592	0.068	0.068	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.925	-0.952	46.049	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.914	-0.940	45.382	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.073	-0.075	42.607	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.023	0.037	47.310	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.074	-0.028	43.864	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.036	0.005	45.421	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.817	-0.921	42.947	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.035	0.014	40.499	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.009	0.011	40.095	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.053	0.024	40.091	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.041	-0.010	35.804	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.815	-0.917	35.397	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.012	0.002	35.295	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.881	0.931	32.676	0.105	0.105	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.843	0.895	31.472	0.125	0.125	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.013	0.017	30.345	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.018	0.013	30.027	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.062	-0.025	27.964	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.001	0.008	25.889	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.806	-0.872	25.201	-0.121	-0.121	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.005	0.014	24.300	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.044	-0.032	25.226	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.005	-0.013	28.358	0.011	0.011	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.765	-0.864	24.525	-0.145	-0.145	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.008	0.007	27.440	0.014	0.014	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.819	0.875	26.902	0.082	0.082	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.067	0.056	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.030	0.013	31.066	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.020	0.014	33.015	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.018	0.003	33.929	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.028	-0.025	31.254	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.041	-0.029	29.882	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.074	0.048	29.966	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.846	0.938	21.622	0.154	0.154	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.861	-0.920	26.104	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.884	0.942	24.083	0.091	0.091	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.035	0.027	20.524	0.009	0.009	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.003	-0.002	23.200	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.037	-0.014	19.794	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.802	0.882	16.811	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.937	0.957	18.277	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.045	0.030	12.903	0.016	0.016	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.048	-0.024	16.251	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.765	0.860	11.830	-0.311	-0.311	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.017	-0.027	17.751	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.053	0.030	18.746	0.023	0.023	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.065	-0.022	20.886	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.859	0.904	21.568	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.013	0.009	20.029	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.919	-0.942	22.884	0.128	0.128	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.105	-0.076	22.498	0.012	0.012	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.054	0.029	22.105	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.015	-0.005	18.779	0.012	0.012	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.031	0.019	14.731	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.039	0.024	10.052	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	PHE	0	0.005	0.008	11.345	0.030	0.030	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.775	0.889	12.339	-0.274	-0.274	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.018	-0.005	11.676	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.733	-0.824	9.253	0.582	0.582	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.027	0.012	12.711	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.041	0.006	15.146	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.928	-0.965	18.532	0.130	0.130	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.054	0.019	19.798	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.076	-0.030	22.057	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.049	-0.009	16.562	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.954	0.968	18.496	-0.161	-0.161	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.048	0.015	14.669	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.062	-0.028	12.984	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	TRP	0	0.022	-0.023	8.416	0.036	0.036	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.847	-0.882	6.764	1.077	1.077	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.031	-0.032	5.993	-0.118	-0.118	0.000	0.000	0.000	0.000
108	A	110	HIS	0	-0.060	-0.029	6.432	0.105	0.105	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.012	-0.020	7.732	0.121	0.121	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.885	-0.927	10.435	0.288	0.288	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.008	-0.013	12.219	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.014	0.016	13.209	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.894	-0.925	15.225	0.040	0.040	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.004	0.012	14.789	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.054	0.019	12.588	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.046	0.010	15.399	0.026	0.026	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.019	0.010	13.179	0.015	0.015	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.014	0.004	9.677	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.031	-0.012	13.723	0.036	0.036	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.950	-0.971	17.381	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.764	0.862	9.066	0.016	0.016	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.058	-0.043	14.156	0.031	0.031	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.957	-0.961	17.559	0.043	0.043	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.052	-0.008	17.662	0.009	0.009	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.944	0.965	21.128	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.045	-0.007	19.468	0.013	0.013	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.047	-0.015	19.004	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.925	-0.969	20.443	0.093	0.093	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.834	0.894	18.278	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.003	-0.005	13.476	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.027	-0.006	12.272	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.041	-0.011	8.345	0.109	0.109	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.043	0.030	7.294	-0.095	-0.095	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.814	0.921	2.771	-8.177	-3.380	3.282	-2.238	-5.841	0.025
135	A	137	TYR	0	-0.061	-0.060	2.878	-1.386	-0.570	0.063	-0.219	-0.659	-0.002
136	A	138	VAL	0	-0.024	-0.010	2.693	-2.536	-0.241	0.766	-1.017	-2.044	-0.008
137	A	139	PHE	0	0.020	0.001	4.783	-0.230	-0.140	-0.001	-0.008	-0.081	0.000
138	A	140	ARG	1	0.791	0.864	8.443	-0.761	-0.761	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.837	-0.918	11.264	0.222	0.222	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.029	0.002	14.803	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.011	-0.003	14.473	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.841	-0.887	13.056	0.193	0.193	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.010	0.001	6.527	0.026	0.026	0.000	0.000	0.000	0.000
144	A	146	MET	0	-0.058	-0.021	9.918	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	147	MET	0	0.001	-0.004	7.621	-0.175	-0.175	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.038	-0.001	2.817	-4.173	-1.023	2.820	-1.480	-4.490	0.019
147	A	149	SER	0	0.004	0.004	2.601	-1.820	-0.642	0.209	-0.426	-0.960	0.001
148	A	150	THR	0	0.005	0.010	2.210	-6.137	-3.771	2.702	-1.989	-3.079	0.002
149	A	151	SER	0	-0.029	-0.028	4.447	-1.219	-1.041	0.001	-0.050	-0.130	0.000
150	A	152	TRP	0	0.017	-0.013	6.449	0.123	0.123	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.706	-0.830	11.111	0.349	0.349	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.062	0.036	14.696	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.003	0.004	16.912	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.031	-0.011	19.656	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.053	-0.021	20.077	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.062	0.035	17.156	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.018	0.009	20.364	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.851	0.899	21.824	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.003	0.000	21.555	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.012	-0.018	22.108	0.012	0.012	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.018	0.024	18.811	0.014	0.014	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.023	0.035	17.516	0.018	0.018	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.017	0.006	14.856	0.030	0.030	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.001	-0.007	11.527	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.824	-0.880	10.680	0.532	0.532	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.912	-0.953	13.976	0.319	0.319	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.021	0.018	17.475	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	170	PRO	0	-0.051	-0.039	20.775	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.018	0.004	19.893	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.029	0.030	16.871	0.018	0.018	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.013	-0.011	14.272	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.053	-0.034	15.353	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.005	0.006	14.028	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.011	-0.013	13.173	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.003	0.000	15.859	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.818	-0.885	19.031	0.178	0.178	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.751	0.838	14.627	-0.409	-0.409	0.000	0.000	0.000	0.000
178	A	180	MET	0	0.001	0.001	17.198	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.007	0.008	20.983	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.037	-0.014	22.894	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.075	-0.037	21.581	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.940	-0.959	25.217	0.118	0.118	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.054	-0.018	22.511	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.018	-0.027	23.887	0.013	0.013	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.031	-0.015	19.625	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.850	-0.909	22.847	0.103	0.103	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.097	-0.057	22.690	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.014	-0.008	16.520	0.019	0.019	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.015	0.022	17.159	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.770	-0.856	14.529	0.240	0.240	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.950	-0.959	14.369	-0.091	-0.091	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.022	-0.011	13.247	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.027	0.020	12.628	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.037	-0.029	12.475	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.795	0.871	5.437	2.433	2.433	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.023	0.009	11.670	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.005	0.005	8.081	-0.143	-0.143	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.015	-0.011	4.317	0.219	0.331	-0.001	-0.006	-0.105	0.000
199	A	201	ALA	0	0.020	0.005	6.529	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.827	-0.917	2.475	-8.741	-5.107	2.457	-2.385	-3.706	-0.020
201	A	203	GLU	-1	-0.712	-0.812	2.557	-8.114	-5.486	0.728	-1.181	-2.174	0.000
202	A	204	LEU	0	-0.058	-0.021	3.995	0.668	0.831	0.003	-0.020	-0.147	0.000
203	A	205	LEU	0	-0.020	-0.014	5.262	0.374	0.374	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.019	-0.014	2.369	-3.068	-1.214	2.963	-1.808	-3.010	-0.020
205	A	207	LEU	0	-0.037	-0.028	4.574	0.334	0.465	-0.001	-0.041	-0.089	0.000
206	A	208	GLY	0	-0.007	0.012	7.428	0.078	0.078	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.031	-0.004	9.737	0.068	0.068	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.034	-0.027	11.462	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.052	0.003	12.264	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.005	0.002	12.719	0.093	0.093	0.000	0.000	0.000	0.000
211	A	213	HIS	0	0.006	0.012	12.579	0.032	0.032	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.011	0.002	11.955	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.008	-0.001	7.603	0.087	0.087	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.024	-0.022	10.662	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.023	-0.027	6.815	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.004	-0.003	8.917	0.024	0.024	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.036	0.027	9.143	0.115	0.115	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.753	0.830	10.676	-0.557	-0.557	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.025	0.017	12.396	0.071	0.071	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.031	0.013	14.027	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.010	-0.013	17.456	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.051	0.026	21.002	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.029	-0.030	23.873	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.038	-0.013	25.538	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.959	0.989	22.562	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.041	0.033	17.999	0.016	0.016	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.049	-0.035	18.021	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.767	-0.836	11.257	0.640	0.640	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.041	0.023	11.273	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.003	-0.002	7.888	0.155	0.155	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.836	-0.880	5.125	-0.625	-0.625	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.039	-0.022	4.895	0.971	1.019	-0.001	-0.004	-0.043	0.000
233	A	235	VAL	0	-0.024	-0.013	3.741	-0.683	-0.433	0.000	-0.029	-0.222	0.000
234	A	236	VAL	0	0.036	0.017	6.322	0.442	0.442	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.025	0.018	9.517	-0.193	-0.193	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.013	-0.004	11.826	0.061	0.061	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.952	-0.974	14.539	-0.122	-0.122	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.857	0.931	11.378	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	TYR	0	0.007	0.004	13.977	0.042	0.042	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.922	0.960	16.130	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.040	0.030	13.490	0.033	0.033	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.072	-0.028	16.423	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.049	-0.005	15.738	0.005	0.005	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.011	-0.008	21.493	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.012	0.007	23.419	0.007	0.007	0.000	0.000	0.000	0.000
246	A	248	PRO	0	-0.018	-0.010	26.958	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.025	0.013	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.970	0.992	33.090	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)