FMO DATABASE

FMODB ID: 663NZ

Calculation Name: 4FZS-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q13596

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2093560.855066
FMO2-HF: Nuclear repulsion	2007237.998348
FMO2-HF: Total energy	-86322.856718
FMO2-MP2: Total energy	-86579.06362

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:304:ACE )

Summations of interaction energy for fragment #1(A:304:ACE )

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.
1.214	2.495	2.235	-1.768	-1.748	-0.004

Interaction energy analysis for fragmet #1(A:304:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.002

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	306	ASP	-1	-0.849	-0.939	3.820	-0.025	0.944	-0.006	-0.403	-0.561	-0.001
4	A	307	ILE	0	0.012	0.023	3.862	0.060	0.281	0.003	-0.059	-0.163	0.000
5	A	308	TRP	0	0.042	0.020	2.465	0.345	0.353	2.222	-1.273	-0.958	-0.003
6	A	309	PHE	0	-0.059	-0.044	3.825	-0.375	-0.292	0.016	-0.033	-0.066	0.000
7	A	310	GLU	-1	-0.902	-0.950	7.221	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	311	GLU	-1	-0.906	-0.947	5.664	1.283	1.283	0.000	0.000	0.000	0.000
9	A	312	LYS	1	0.795	0.900	7.569	-0.926	-0.926	0.000	0.000	0.000	0.000
10	A	313	LEU	0	-0.031	-0.007	9.802	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	314	GLN	0	0.087	0.047	11.264	0.023	0.023	0.000	0.000	0.000	0.000
12	A	315	GLU	-1	-0.938	-0.970	11.306	0.576	0.576	0.000	0.000	0.000	0.000
13	A	316	VAL	0	-0.022	-0.014	13.588	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	317	GLU	-1	-0.898	-0.958	15.903	0.081	0.081	0.000	0.000	0.000	0.000
15	A	318	CYS	0	-0.049	-0.005	17.318	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	319	GLU	-1	-0.889	-0.972	17.373	0.200	0.200	0.000	0.000	0.000	0.000
17	A	320	GLU	-1	-0.834	-0.908	19.902	0.075	0.075	0.000	0.000	0.000	0.000
18	A	321	GLN	0	-0.009	-0.002	21.818	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	322	ARG	1	0.867	0.927	19.829	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	323	LEU	0	-0.003	-0.021	22.765	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	324	ARG	1	0.985	1.010	25.355	-0.085	-0.085	0.000	0.000	0.000	0.000
22	A	325	LYS	1	0.940	0.973	27.645	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	326	LEU	0	-0.010	-0.001	27.673	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	327	HIS	0	0.043	0.018	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	328	ALA	0	0.013	0.016	31.023	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	329	VAL	0	-0.031	-0.007	33.293	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	330	VAL	0	0.006	-0.013	32.023	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	331	GLU	-1	-0.902	-0.969	34.575	0.047	0.047	0.000	0.000	0.000	0.000
29	A	332	THR	0	-0.087	-0.032	36.518	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	333	LEU	0	-0.002	-0.002	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	334	VAL	0	0.000	-0.003	36.456	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	335	ASN	0	-0.004	-0.013	39.469	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	336	HIS	0	0.050	0.043	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	337	ARG	1	0.900	0.943	43.375	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	338	LYS	1	0.938	0.988	41.360	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	339	GLU	-1	-0.924	-0.977	45.005	0.029	0.029	0.000	0.000	0.000	0.000
37	A	340	LEU	0	-0.038	-0.011	47.887	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	341	ALA	0	0.062	0.035	48.188	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	342	LEU	0	-0.045	-0.006	48.205	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	343	ASN	0	-0.001	-0.029	50.841	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	344	THR	0	-0.003	0.001	52.796	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	345	ALA	0	0.099	0.056	53.550	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	346	GLN	0	-0.104	-0.043	55.265	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	347	PHE	0	-0.009	-0.004	57.006	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	348	ALA	0	0.079	0.036	58.645	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	349	LYS	1	0.955	0.979	59.014	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	350	SER	0	-0.056	-0.034	61.131	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	351	LEU	0	0.017	0.008	62.480	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	352	ALA	0	0.039	0.022	64.254	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	353	MET	0	-0.081	-0.027	65.471	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	354	LEU	0	0.018	-0.015	66.365	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	355	GLY	0	0.017	0.007	68.708	0.000	0.000	0.000	0.000	0.000	0.000
53	A	356	SER	0	-0.080	-0.022	69.735	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	357	SER	0	-0.049	-0.034	71.490	0.000	0.000	0.000	0.000	0.000	0.000
55	A	358	GLU	-1	-0.893	-0.928	73.487	0.013	0.013	0.000	0.000	0.000	0.000
56	A	359	ASP	-1	-0.869	-0.938	75.322	0.011	0.011	0.000	0.000	0.000	0.000
57	A	360	ASN	0	-0.084	-0.026	78.047	0.000	0.000	0.000	0.000	0.000	0.000
58	A	361	THR	0	0.042	-0.005	77.198	0.000	0.000	0.000	0.000	0.000	0.000
59	A	362	ALA	0	-0.035	-0.006	76.509	0.000	0.000	0.000	0.000	0.000	0.000
60	A	363	LEU	0	-0.005	-0.013	72.936	0.001	0.001	0.000	0.000	0.000	0.000
61	A	364	SER	0	0.013	0.003	72.762	0.001	0.001	0.000	0.000	0.000	0.000
62	A	365	ARG	1	0.959	0.977	71.760	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	366	ALA	0	-0.005	0.009	70.655	0.001	0.001	0.000	0.000	0.000	0.000
64	A	367	LEU	0	-0.008	0.003	68.207	0.001	0.001	0.000	0.000	0.000	0.000
65	A	368	SER	0	0.022	-0.006	66.869	0.001	0.001	0.000	0.000	0.000	0.000
66	A	369	GLN	0	-0.007	-0.008	66.328	0.000	0.000	0.000	0.000	0.000	0.000
67	A	370	LEU	0	-0.012	-0.008	62.874	0.001	0.001	0.000	0.000	0.000	0.000
68	A	371	ALA	0	-0.024	0.000	62.479	0.001	0.001	0.000	0.000	0.000	0.000
69	A	372	GLU	-1	-0.909	-0.958	61.328	0.019	0.019	0.000	0.000	0.000	0.000
70	A	373	VAL	0	-0.087	-0.044	60.525	0.001	0.001	0.000	0.000	0.000	0.000
71	A	374	GLU	-1	-0.895	-0.975	57.970	0.025	0.025	0.000	0.000	0.000	0.000
72	A	375	GLU	-1	-0.940	-0.947	56.749	0.023	0.023	0.000	0.000	0.000	0.000
73	A	376	LYS	1	0.933	0.960	55.826	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	377	ILE	0	-0.045	-0.030	54.090	0.001	0.001	0.000	0.000	0.000	0.000
75	A	378	GLU	-1	-0.910	-0.935	51.911	0.029	0.029	0.000	0.000	0.000	0.000
76	A	379	GLN	0	0.057	0.004	51.000	0.002	0.002	0.000	0.000	0.000	0.000
77	A	380	LEU	0	-0.015	0.009	50.216	0.002	0.002	0.000	0.000	0.000	0.000
78	A	381	HIS	0	-0.010	-0.004	48.101	0.004	0.004	0.000	0.000	0.000	0.000
79	A	382	GLN	0	-0.029	-0.028	46.461	0.003	0.003	0.000	0.000	0.000	0.000
80	A	383	GLU	-1	-0.979	-0.990	45.703	0.039	0.039	0.000	0.000	0.000	0.000
81	A	384	GLN	0	-0.031	-0.020	43.624	0.005	0.005	0.000	0.000	0.000	0.000
82	A	385	ALA	0	0.021	0.022	42.458	0.003	0.003	0.000	0.000	0.000	0.000
83	A	386	ASN	0	-0.094	-0.031	40.822	0.005	0.005	0.000	0.000	0.000	0.000
84	A	387	ASN	0	0.017	0.025	39.931	0.001	0.001	0.000	0.000	0.000	0.000
85	A	388	ASP	-1	-0.919	-0.977	35.525	0.063	0.063	0.000	0.000	0.000	0.000
86	A	389	PHE	0	-0.071	-0.045	34.798	0.006	0.006	0.000	0.000	0.000	0.000
87	A	390	PHE	0	0.031	0.002	35.002	0.004	0.004	0.000	0.000	0.000	0.000
88	A	391	LEU	0	0.068	0.051	32.643	0.001	0.001	0.000	0.000	0.000	0.000
89	A	392	LEU	0	-0.019	-0.024	29.331	0.005	0.005	0.000	0.000	0.000	0.000
90	A	393	ALA	0	0.014	-0.005	30.503	0.006	0.006	0.000	0.000	0.000	0.000
91	A	394	GLU	-1	-0.897	-0.950	31.695	0.057	0.057	0.000	0.000	0.000	0.000
92	A	395	LEU	0	-0.063	-0.021	27.587	0.005	0.005	0.000	0.000	0.000	0.000
93	A	396	LEU	0	-0.029	-0.006	26.433	0.008	0.008	0.000	0.000	0.000	0.000
94	A	397	SER	0	0.021	-0.001	27.180	0.004	0.004	0.000	0.000	0.000	0.000
95	A	398	ASP	-1	-0.951	-0.959	26.019	0.078	0.078	0.000	0.000	0.000	0.000
96	A	399	TYR	0	0.044	0.019	18.024	0.006	0.006	0.000	0.000	0.000	0.000
97	A	400	ILE	0	-0.045	-0.029	22.802	0.007	0.007	0.000	0.000	0.000	0.000
98	A	401	ARG	1	0.930	0.962	24.136	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	402	LEU	0	0.021	0.020	19.257	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	403	LEU	0	-0.023	-0.026	18.237	0.004	0.004	0.000	0.000	0.000	0.000
101	A	404	ALA	0	0.011	0.011	19.857	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	405	ILE	0	-0.036	-0.012	20.214	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	406	VAL	0	-0.014	-0.006	15.685	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	407	ARG	1	0.872	0.930	16.662	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	408	ALA	0	0.007	0.019	18.310	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	409	ALA	0	0.026	0.026	16.462	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	410	PHE	0	-0.025	-0.032	10.461	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	411	ASP	-1	-0.877	-0.919	15.484	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	412	GLN	0	0.019	-0.010	18.728	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	413	ARG	1	0.846	0.934	9.505	0.293	0.293	0.000	0.000	0.000	0.000
111	A	414	MET	0	0.000	0.015	13.805	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	415	LYS	1	0.911	0.936	16.753	0.005	0.005	0.000	0.000	0.000	0.000
113	A	416	THR	0	-0.073	-0.041	18.231	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	417	TRP	0	0.019	0.010	13.554	0.023	0.023	0.000	0.000	0.000	0.000
115	A	418	GLN	0	0.056	0.010	17.277	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	419	ARG	1	0.910	0.985	19.977	0.085	0.085	0.000	0.000	0.000	0.000
117	A	420	TRP	0	-0.012	-0.005	14.703	0.008	0.008	0.000	0.000	0.000	0.000
118	A	421	GLN	0	0.004	0.004	16.707	0.009	0.009	0.000	0.000	0.000	0.000
119	A	422	ASP	-1	-0.853	-0.921	20.458	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	423	ALA	0	-0.069	-0.037	23.980	0.009	0.009	0.000	0.000	0.000	0.000
121	A	424	GLN	0	0.004	-0.007	18.442	0.009	0.009	0.000	0.000	0.000	0.000
122	A	425	ALA	0	0.029	0.019	23.681	0.004	0.004	0.000	0.000	0.000	0.000
123	A	426	THR	0	-0.079	-0.042	25.381	0.012	0.012	0.000	0.000	0.000	0.000
124	A	427	LEU	0	-0.004	-0.001	25.345	0.006	0.006	0.000	0.000	0.000	0.000
125	A	428	GLN	0	-0.001	-0.010	25.306	0.012	0.012	0.000	0.000	0.000	0.000
126	A	429	LYS	1	1.013	1.018	28.003	0.081	0.081	0.000	0.000	0.000	0.000
127	A	430	LYS	1	0.746	0.852	31.093	0.081	0.081	0.000	0.000	0.000	0.000
128	A	431	ARG	1	0.915	0.955	25.833	0.133	0.133	0.000	0.000	0.000	0.000
129	A	432	GLU	-1	-0.931	-0.954	30.074	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	433	ALA	0	-0.051	-0.035	33.654	0.006	0.006	0.000	0.000	0.000	0.000
131	A	434	GLU	-1	-0.898	-0.945	35.823	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	435	ALA	0	-0.008	-0.006	35.502	0.004	0.004	0.000	0.000	0.000	0.000
133	A	436	ARG	1	0.878	0.948	36.698	0.066	0.066	0.000	0.000	0.000	0.000
134	A	437	LEU	0	-0.016	-0.028	40.172	0.003	0.003	0.000	0.000	0.000	0.000
135	A	438	LEU	0	-0.014	0.009	39.367	0.003	0.003	0.000	0.000	0.000	0.000
136	A	439	TRP	0	0.018	0.006	41.934	0.003	0.003	0.000	0.000	0.000	0.000
137	A	440	ALA	0	0.001	0.003	44.262	0.003	0.003	0.000	0.000	0.000	0.000
138	A	441	ASN	0	-0.048	-0.021	45.992	0.003	0.003	0.000	0.000	0.000	0.000
139	A	442	LYS	1	0.997	0.987	47.369	0.039	0.039	0.000	0.000	0.000	0.000
140	A	443	PRO	0	-0.011	-0.029	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	444	ASP	-1	-0.900	-0.930	46.656	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	445	LYS	1	1.007	0.992	44.435	0.040	0.040	0.000	0.000	0.000	0.000
143	A	446	LEU	0	-0.012	0.003	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	447	GLN	0	-0.088	-0.044	41.441	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	448	GLN	0	0.028	0.016	40.025	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	449	ALA	0	0.011	-0.002	38.220	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	450	LYS	1	0.955	0.989	36.810	0.053	0.053	0.000	0.000	0.000	0.000
148	A	451	ASP	-1	-0.860	-0.936	36.471	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	452	GLU	-1	-0.864	-0.900	35.423	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	453	ILE	0	-0.058	-0.034	31.523	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	454	LEU	0	0.033	0.025	31.582	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	455	GLU	-1	-0.864	-0.926	32.339	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	456	TRP	0	-0.041	-0.048	28.473	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	457	GLU	-1	-0.785	-0.892	27.435	-0.116	-0.116	0.000	0.000	0.000	0.000
155	A	458	SER	0	-0.017	0.000	26.864	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	459	ARG	1	0.824	0.924	27.515	0.071	0.071	0.000	0.000	0.000	0.000
157	A	460	VAL	0	0.023	0.004	22.337	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	461	THR	0	0.007	0.006	22.390	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	462	GLN	0	-0.048	-0.015	22.183	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	463	TYR	0	-0.008	-0.028	22.250	0.005	0.005	0.000	0.000	0.000	0.000
161	A	464	GLU	-1	-0.845	-0.907	16.639	-0.300	-0.300	0.000	0.000	0.000	0.000
162	A	465	ARG	1	0.943	0.985	17.641	0.119	0.119	0.000	0.000	0.000	0.000
163	A	466	ASP	-1	-0.860	-0.945	18.638	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	467	PHE	0	0.011	-0.007	11.792	0.030	0.030	0.000	0.000	0.000	0.000
165	A	468	GLU	-1	-0.918	-0.960	13.856	-0.318	-0.318	0.000	0.000	0.000	0.000
166	A	469	ARG	1	0.820	0.904	14.513	0.108	0.108	0.000	0.000	0.000	0.000
167	A	470	ILE	0	0.005	0.009	15.666	0.020	0.020	0.000	0.000	0.000	0.000
168	A	471	SER	0	0.039	0.018	10.773	0.029	0.029	0.000	0.000	0.000	0.000
169	A	472	THR	0	-0.065	-0.025	11.467	0.027	0.027	0.000	0.000	0.000	0.000
170	A	473	VAL	0	-0.009	-0.010	13.337	0.044	0.044	0.000	0.000	0.000	0.000
171	A	474	VAL	0	0.021	0.022	10.970	0.030	0.030	0.000	0.000	0.000	0.000
172	A	475	ARG	1	0.972	0.987	6.522	0.529	0.529	0.000	0.000	0.000	0.000
173	A	476	LYS	1	0.936	0.969	10.863	0.003	0.003	0.000	0.000	0.000	0.000
174	A	477	GLU	-1	-0.901	-0.969	14.318	0.087	0.087	0.000	0.000	0.000	0.000
175	A	478	VAL	0	0.000	0.007	9.220	0.017	0.017	0.000	0.000	0.000	0.000
176	A	479	ILE	0	0.010	0.003	11.846	0.022	0.022	0.000	0.000	0.000	0.000
177	A	480	ARG	1	0.870	0.933	13.812	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	481	PHE	0	0.054	0.020	12.512	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	482	GLU	-1	-0.837	-0.920	10.691	0.582	0.582	0.000	0.000	0.000	0.000
180	A	483	LYS	1	0.923	0.957	15.543	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	484	GLU	-1	-0.858	-0.940	18.698	0.101	0.101	0.000	0.000	0.000	0.000
182	A	485	LYS	1	0.943	1.014	14.357	-0.379	-0.379	0.000	0.000	0.000	0.000
183	A	486	SER	0	-0.069	-0.048	18.491	0.001	0.001	0.000	0.000	0.000	0.000
184	A	487	LYS	1	0.879	0.942	20.031	-0.133	-0.133	0.000	0.000	0.000	0.000
185	A	488	ASP	-1	-0.896	-0.953	22.971	0.133	0.133	0.000	0.000	0.000	0.000
186	A	489	PHE	0	0.029	0.012	23.921	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	490	LYS	1	0.933	0.969	22.206	-0.178	-0.178	0.000	0.000	0.000	0.000
188	A	491	ASN	0	0.004	-0.005	27.000	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	492	HIS	0	0.017	0.028	28.175	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	493	VAL	0	0.013	0.005	30.995	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	494	ILE	0	-0.017	0.001	30.863	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	495	LYS	1	0.970	0.991	30.432	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	496	TYR	0	0.018	0.008	35.492	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	497	LEU	0	0.022	-0.007	36.489	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	498	GLU	-1	-0.953	-0.971	37.407	0.067	0.067	0.000	0.000	0.000	0.000
196	A	499	THR	0	-0.036	-0.004	39.548	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	500	LEU	0	0.007	0.008	41.474	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	501	LEU	0	-0.008	-0.008	42.643	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	502	TYR	0	0.004	0.002	44.235	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	503	SER	0	0.013	0.001	45.937	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	504	GLN	0	-0.030	-0.019	47.078	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	505	GLN	0	-0.030	-0.018	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	506	GLN	0	-0.026	-0.022	50.028	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	507	LEU	0	0.017	0.024	52.050	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	508	ALA	0	-0.017	-0.013	53.351	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	509	LYS	1	0.949	0.973	51.139	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	510	TYR	0	-0.036	-0.006	56.357	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	511	TRP	0	0.009	-0.016	57.949	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	512	GLU	-1	-0.997	-0.979	58.469	0.027	0.027	0.000	0.000	0.000	0.000
210	A	513	ALA	0	-0.082	-0.043	61.709	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	514	NME	0	-0.005	0.017	63.754	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:304:ACE )