FMO DATABASE

FMODB ID: LL5L9

Calculation Name: 3FLE-A-Xray312

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3FLE

Chain ID: A

ChEMBL ID:
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UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2021-09-06

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3393482.635635
FMO2-HF: Nuclear repulsion	3295294.73532
FMO2-HF: Total energy	-98187.900315
FMO2-MP2: Total energy	-98474.838777

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:43:ACE )

Summations of interaction energy for fragment #1(A:43: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.
1.112	1.854	-0.006	-0.32	-0.416	0

Interaction energy analysis for fragmet #1(A:43:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.010

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].
3	A	45	THR	0	-0.035	-0.014	3.835	0.959	1.701	-0.006	-0.320	-0.416
4	A	46	THR	0	-0.027	-0.024	6.755	0.046	0.046	0.000	0.000	0.000
5	A	47	ALA	0	0.047	0.046	9.783	0.112	0.112	0.000	0.000	0.000
6	A	48	THR	0	-0.022	-0.011	13.147	-0.005	-0.005	0.000	0.000	0.000
7	A	49	LEU	0	-0.028	-0.014	15.772	0.019	0.019	0.000	0.000	0.000
8	A	50	PHE	0	0.003	-0.001	19.003	0.015	0.015	0.000	0.000	0.000
9	A	51	LEU	0	0.002	0.010	22.408	0.000	0.000	0.000	0.000	0.000
10	A	52	HIS	0	0.016	0.017	25.662	0.005	0.005	0.000	0.000	0.000
11	A	53	GLY	0	0.023	0.008	29.193	-0.002	-0.002	0.000	0.000	0.000
12	A	54	TYR	0	0.017	-0.013	32.093	-0.001	-0.001	0.000	0.000	0.000
13	A	55	GLY	0	-0.058	-0.023	35.455	0.003	0.003	0.000	0.000	0.000
14	A	56	GLY	0	-0.029	-0.004	33.080	0.002	0.002	0.000	0.000	0.000
15	A	57	SER	0	-0.028	-0.016	31.152	-0.002	-0.002	0.000	0.000	0.000
16	A	58	GLU	-1	-0.769	-0.891	26.863	-0.044	-0.044	0.000	0.000	0.000
17	A	59	ARG	1	0.922	0.960	27.831	0.030	0.030	0.000	0.000	0.000
18	A	60	SER	0	-0.064	-0.036	30.173	0.004	0.004	0.000	0.000	0.000
19	A	61	GLU	-1	-0.794	-0.921	24.847	-0.065	-0.065	0.000	0.000	0.000
20	A	62	THR	0	-0.030	-0.017	25.439	0.002	0.002	0.000	0.000	0.000
21	A	63	PHE	0	-0.011	0.005	26.016	0.005	0.005	0.000	0.000	0.000
22	A	64	MET	0	-0.013	0.009	24.076	0.006	0.006	0.000	0.000	0.000
23	A	65	VAL	0	0.083	0.043	21.003	0.007	0.007	0.000	0.000	0.000
24	A	66	LYS	1	0.948	0.973	21.640	0.005	0.005	0.000	0.000	0.000
25	A	67	GLN	0	-0.060	-0.032	23.678	0.015	0.015	0.000	0.000	0.000
26	A	68	ALA	0	0.087	0.019	18.340	0.010	0.010	0.000	0.000	0.000
27	A	69	LEU	0	-0.005	0.005	18.557	0.013	0.013	0.000	0.000	0.000
28	A	70	ASN	0	-0.074	-0.038	20.110	0.009	0.009	0.000	0.000	0.000
29	A	71	LYS	1	0.902	0.959	18.858	-0.050	-0.050	0.000	0.000	0.000
30	A	72	ASN	0	-0.047	-0.020	16.438	0.005	0.005	0.000	0.000	0.000
31	A	73	VAL	0	-0.012	0.009	14.086	0.009	0.009	0.000	0.000	0.000
32	A	74	THR	0	-0.017	-0.027	12.658	0.009	0.009	0.000	0.000	0.000
33	A	75	ASN	0	-0.024	-0.020	14.423	-0.014	-0.014	0.000	0.000	0.000
34	A	76	GLU	-1	-0.792	-0.906	13.490	-0.175	-0.175	0.000	0.000	0.000
35	A	77	VAL	0	-0.039	-0.030	16.143	0.004	0.004	0.000	0.000	0.000
36	A	78	ILE	0	-0.025	0.004	18.177	0.004	0.004	0.000	0.000	0.000
37	A	79	THR	0	-0.065	-0.034	20.814	0.003	0.003	0.000	0.000	0.000
38	A	80	ALA	0	0.002	0.002	22.171	-0.006	-0.006	0.000	0.000	0.000
39	A	81	ARG	1	0.860	0.919	24.104	0.070	0.070	0.000	0.000	0.000
40	A	82	VAL	0	0.011	0.004	27.001	-0.006	-0.006	0.000	0.000	0.000
41	A	83	SER	0	0.007	0.002	29.595	0.004	0.004	0.000	0.000	0.000
42	A	84	SER	0	0.072	0.026	33.321	-0.001	-0.001	0.000	0.000	0.000
43	A	85	GLU	-1	-0.910	-0.953	34.943	-0.061	-0.061	0.000	0.000	0.000
44	A	86	GLY	0	-0.003	0.005	31.327	-0.003	-0.003	0.000	0.000	0.000
45	A	87	LYS	1	0.902	0.951	29.921	0.073	0.073	0.000	0.000	0.000
46	A	88	VAL	0	0.030	0.000	24.335	0.004	0.004	0.000	0.000	0.000
47	A	89	TYR	0	-0.039	-0.017	26.736	-0.004	-0.004	0.000	0.000	0.000
48	A	90	PHE	0	-0.019	-0.010	21.014	0.003	0.003	0.000	0.000	0.000
49	A	91	ASP	-1	-0.874	-0.939	23.435	-0.082	-0.082	0.000	0.000	0.000
50	A	92	LYS	1	0.936	0.982	21.273	0.070	0.070	0.000	0.000	0.000
51	A	93	LYS	1	0.890	0.931	19.059	0.126	0.126	0.000	0.000	0.000
52	A	94	LEU	0	0.018	0.018	13.939	0.009	0.009	0.000	0.000	0.000
53	A	95	SER	0	0.003	0.033	12.930	0.006	0.006	0.000	0.000	0.000
54	A	96	GLU	-1	-0.875	-0.939	9.400	-0.545	-0.545	0.000	0.000	0.000
55	A	97	ASP	-1	-0.900	-0.959	7.059	-0.474	-0.474	0.000	0.000	0.000
56	A	98	ALA	0	-0.055	-0.019	8.122	0.149	0.149	0.000	0.000	0.000
57	A	99	ALA	0	0.035	0.022	8.022	-0.117	-0.117	0.000	0.000	0.000
58	A	100	ASN	0	-0.021	0.005	8.732	0.018	0.018	0.000	0.000	0.000
59	A	101	PRO	0	0.048	0.048	10.113	0.045	0.045	0.000	0.000	0.000
60	A	102	ILE	0	0.000	-0.009	13.158	-0.014	-0.014	0.000	0.000	0.000
61	A	103	VAL	0	-0.015	-0.011	16.434	0.000	0.000	0.000	0.000	0.000
62	A	104	LYS	1	0.868	0.946	18.974	0.057	0.057	0.000	0.000	0.000
63	A	105	VAL	0	0.001	0.006	22.288	-0.006	-0.006	0.000	0.000	0.000
64	A	106	GLU	-1	-0.739	-0.884	24.717	-0.046	-0.046	0.000	0.000	0.000
65	A	107	PHE	0	-0.021	-0.019	27.118	-0.005	-0.005	0.000	0.000	0.000
66	A	108	LYS	1	0.839	0.907	31.013	0.060	0.060	0.000	0.000	0.000
67	A	109	ASP	-1	-0.853	-0.911	34.067	-0.046	-0.046	0.000	0.000	0.000
68	A	110	ASN	0	-0.013	-0.006	34.170	-0.002	-0.002	0.000	0.000	0.000
69	A	111	LYS	1	0.894	0.934	35.361	0.035	0.035	0.000	0.000	0.000
70	A	112	ASN	0	0.038	0.036	35.877	0.005	0.005	0.000	0.000	0.000
71	A	113	GLY	0	-0.022	-0.013	36.263	-0.002	-0.002	0.000	0.000	0.000
72	A	114	ASN	0	-0.012	-0.005	37.022	-0.002	-0.002	0.000	0.000	0.000
73	A	115	PHE	0	0.048	0.003	33.185	-0.003	-0.003	0.000	0.000	0.000
74	A	116	LYS	1	0.942	0.965	32.146	0.054	0.054	0.000	0.000	0.000
75	A	117	GLU	-1	-0.869	-0.935	32.377	-0.069	-0.069	0.000	0.000	0.000
76	A	118	ASN	0	0.058	0.027	31.084	-0.004	-0.004	0.000	0.000	0.000
77	A	119	ALA	0	0.000	0.010	28.057	-0.005	-0.005	0.000	0.000	0.000
78	A	120	TYR	0	-0.051	-0.017	27.498	-0.009	-0.009	0.000	0.000	0.000
79	A	121	TRP	0	0.014	0.007	27.963	-0.010	-0.010	0.000	0.000	0.000
80	A	122	ILE	0	-0.011	0.003	23.178	-0.009	-0.009	0.000	0.000	0.000
81	A	123	LYS	1	0.905	0.952	23.204	0.116	0.116	0.000	0.000	0.000
82	A	124	GLU	-1	-0.850	-0.930	23.508	-0.145	-0.145	0.000	0.000	0.000
83	A	125	VAL	0	-0.052	-0.023	21.022	-0.007	-0.007	0.000	0.000	0.000
84	A	126	LEU	0	-0.009	0.013	17.924	-0.021	-0.021	0.000	0.000	0.000
85	A	127	SER	0	0.025	-0.010	18.711	-0.032	-0.032	0.000	0.000	0.000
86	A	128	GLN	0	0.000	0.051	21.042	-0.013	-0.013	0.000	0.000	0.000
87	A	129	LEU	0	0.020	0.000	16.379	-0.005	-0.005	0.000	0.000	0.000
88	A	130	LYS	1	0.892	0.970	14.890	0.354	0.354	0.000	0.000	0.000
89	A	131	SER	0	-0.051	-0.065	16.773	-0.019	-0.019	0.000	0.000	0.000
90	A	132	GLN	0	-0.076	-0.028	19.045	0.007	0.007	0.000	0.000	0.000
91	A	133	PHE	0	0.045	0.016	14.427	0.008	0.008	0.000	0.000	0.000
92	A	134	GLY	0	0.021	0.028	13.138	-0.067	-0.067	0.000	0.000	0.000
93	A	135	ILE	0	0.006	0.024	11.225	-0.117	-0.117	0.000	0.000	0.000
94	A	136	GLN	0	-0.097	-0.077	9.545	0.097	0.097	0.000	0.000	0.000
95	A	137	GLN	0	-0.045	-0.025	7.782	-0.015	-0.015	0.000	0.000	0.000
96	A	138	PHE	0	0.013	-0.010	11.771	-0.018	-0.018	0.000	0.000	0.000
97	A	139	ASN	0	0.053	0.028	12.782	0.004	0.004	0.000	0.000	0.000
98	A	140	PHE	0	-0.019	-0.009	15.495	-0.006	-0.006	0.000	0.000	0.000
99	A	141	VAL	0	0.049	0.023	19.286	0.016	0.016	0.000	0.000	0.000
100	A	142	GLY	0	0.055	0.047	21.976	-0.005	-0.005	0.000	0.000	0.000
101	A	143	HIS	0	-0.026	-0.018	25.559	0.006	0.006	0.000	0.000	0.000
102	A	144	SER	0	-0.006	-0.002	29.017	-0.003	-0.003	0.000	0.000	0.000
103	A	145	MET	0	-0.010	-0.017	30.912	-0.001	-0.001	0.000	0.000	0.000
104	A	146	GLY	0	0.023	0.021	28.480	-0.004	-0.004	0.000	0.000	0.000
105	A	147	ASN	0	0.015	-0.008	26.257	-0.013	-0.013	0.000	0.000	0.000
106	A	148	MET	0	-0.045	0.003	28.088	-0.003	-0.003	0.000	0.000	0.000
107	A	149	SER	0	-0.039	-0.036	28.954	-0.002	-0.002	0.000	0.000	0.000
108	A	150	PHE	0	0.071	0.021	20.360	-0.008	-0.008	0.000	0.000	0.000
109	A	151	ALA	0	0.024	0.021	25.635	-0.006	-0.006	0.000	0.000	0.000
110	A	152	PHE	0	-0.004	-0.032	28.059	0.000	0.000	0.000	0.000	0.000
111	A	153	TYR	0	0.010	0.020	20.551	0.000	0.000	0.000	0.000	0.000
112	A	154	MET	0	0.017	0.020	20.570	-0.007	-0.007	0.000	0.000	0.000
113	A	155	LYS	1	0.896	0.950	25.034	0.067	0.067	0.000	0.000	0.000
114	A	156	ASN	0	-0.064	-0.021	28.338	0.007	0.007	0.000	0.000	0.000
115	A	157	TYR	0	0.009	-0.010	24.493	0.001	0.001	0.000	0.000	0.000
116	A	158	GLY	0	0.014	0.004	22.765	-0.015	-0.015	0.000	0.000	0.000
117	A	159	ASP	-1	-0.878	-0.964	22.404	-0.119	-0.119	0.000	0.000	0.000
118	A	160	ASP	-1	-0.898	-0.922	22.691	-0.186	-0.186	0.000	0.000	0.000
119	A	161	ARG	1	0.985	0.971	18.953	0.156	0.156	0.000	0.000	0.000
120	A	162	HIS	1	0.804	0.895	18.003	0.156	0.156	0.000	0.000	0.000
121	A	163	LEU	0	0.031	0.013	18.955	-0.011	-0.011	0.000	0.000	0.000
122	A	164	PRO	0	-0.038	0.000	14.822	-0.015	-0.015	0.000	0.000	0.000
123	A	165	GLN	0	-0.043	-0.032	13.512	0.068	0.068	0.000	0.000	0.000
124	A	166	LEU	0	0.011	0.026	14.062	-0.035	-0.035	0.000	0.000	0.000
125	A	167	LYS	1	0.871	0.943	10.130	0.328	0.328	0.000	0.000	0.000
126	A	168	LYS	1	0.897	0.956	13.678	0.009	0.009	0.000	0.000	0.000
127	A	169	GLU	-1	-0.783	-0.857	16.183	-0.101	-0.101	0.000	0.000	0.000
128	A	170	VAL	0	0.008	0.016	19.729	0.016	0.016	0.000	0.000	0.000
129	A	171	ASN	0	-0.050	-0.056	22.088	-0.010	-0.010	0.000	0.000	0.000
130	A	172	ILE	0	0.039	0.029	24.929	0.007	0.007	0.000	0.000	0.000
131	A	173	ALA	0	-0.002	-0.016	28.288	-0.003	-0.003	0.000	0.000	0.000
132	A	174	GLY	0	0.031	0.025	30.598	-0.002	-0.002	0.000	0.000	0.000
133	A	175	VAL	0	0.001	0.051	31.271	0.003	0.003	0.000	0.000	0.000
134	A	176	TYR	0	0.063	0.031	27.538	0.001	0.001	0.000	0.000	0.000
135	A	177	ASN	0	-0.005	-0.012	34.244	-0.003	-0.003	0.000	0.000	0.000
136	A	178	GLY	0	-0.036	0.000	37.635	0.002	0.002	0.000	0.000	0.000
137	A	179	ILE	0	-0.017	-0.015	38.055	-0.001	-0.001	0.000	0.000	0.000
138	A	180	LEU	0	0.071	0.039	40.563	0.001	0.001	0.000	0.000	0.000
139	A	181	ASN	0	-0.015	-0.008	43.275	0.000	0.000	0.000	0.000	0.000
140	A	182	MET	0	-0.043	-0.005	40.632	-0.001	-0.001	0.000	0.000	0.000
141	A	183	ASN	0	-0.012	-0.009	41.038	0.000	0.000	0.000	0.000	0.000
142	A	184	GLU	-1	-0.885	-0.964	41.515	-0.019	-0.019	0.000	0.000	0.000
143	A	185	ASN	0	-0.030	-0.007	45.168	0.001	0.001	0.000	0.000	0.000
144	A	186	VAL	0	0.081	0.019	45.382	0.000	0.000	0.000	0.000	0.000
145	A	187	ASN	0	-0.012	-0.006	44.986	0.000	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-0.833	-0.908	46.203	-0.016	-0.016	0.000	0.000	0.000
147	A	189	ILE	0	-0.062	-0.028	41.250	0.000	0.000	0.000	0.000	0.000
148	A	190	ILE	0	0.010	-0.010	42.489	0.001	0.001	0.000	0.000	0.000
149	A	191	VAL	0	-0.019	0.002	37.152	-0.002	-0.002	0.000	0.000	0.000
150	A	192	ASP	-1	-0.837	-0.912	38.331	-0.012	-0.012	0.000	0.000	0.000
151	A	193	LYS	1	0.936	0.949	36.991	0.002	0.002	0.000	0.000	0.000
152	A	194	GLN	0	0.015	0.005	34.242	-0.001	-0.001	0.000	0.000	0.000
153	A	195	GLY	0	0.084	0.051	34.208	-0.003	-0.003	0.000	0.000	0.000
154	A	196	LYS	1	0.874	0.932	35.473	0.015	0.015	0.000	0.000	0.000
155	A	197	PRO	0	0.005	-0.004	37.507	0.002	0.002	0.000	0.000	0.000
156	A	198	SER	0	-0.031	0.008	40.282	-0.001	-0.001	0.000	0.000	0.000
157	A	199	ARG	1	0.889	0.934	43.077	0.020	0.020	0.000	0.000	0.000
158	A	200	MET	0	-0.005	0.029	38.870	0.000	0.000	0.000	0.000	0.000
159	A	201	ASN	0	0.004	-0.009	40.601	0.000	0.000	0.000	0.000	0.000
160	A	202	ALA	0	-0.004	-0.023	40.497	-0.002	-0.002	0.000	0.000	0.000
161	A	203	ALA	0	0.007	-0.003	36.390	-0.001	-0.001	0.000	0.000	0.000
162	A	204	TYR	0	0.041	0.007	34.595	-0.002	-0.002	0.000	0.000	0.000
163	A	205	ARG	1	0.928	0.945	36.155	0.029	0.029	0.000	0.000	0.000
164	A	206	GLN	0	-0.035	-0.020	36.128	-0.004	-0.004	0.000	0.000	0.000
165	A	207	LEU	0	0.010	0.009	30.654	-0.004	-0.004	0.000	0.000	0.000
166	A	208	LEU	0	0.035	0.031	32.456	0.000	0.000	0.000	0.000	0.000
167	A	209	SER	0	-0.073	-0.043	32.572	0.002	0.002	0.000	0.000	0.000
168	A	210	LEU	0	0.030	0.024	27.243	-0.004	-0.004	0.000	0.000	0.000
169	A	211	TYR	0	0.075	0.034	27.075	-0.006	-0.006	0.000	0.000	0.000
170	A	212	LYS	1	0.877	0.938	26.595	0.050	0.050	0.000	0.000	0.000
171	A	213	ILE	0	-0.016	0.029	23.485	-0.003	-0.003	0.000	0.000	0.000
172	A	214	TYR	0	-0.035	-0.061	21.903	-0.012	-0.012	0.000	0.000	0.000
173	A	215	CYS	0	-0.008	-0.019	21.765	0.001	0.001	0.000	0.000	0.000
174	A	216	GLY	0	-0.028	0.006	21.140	-0.008	-0.008	0.000	0.000	0.000
175	A	217	LYS	1	0.894	0.966	17.780	0.145	0.145	0.000	0.000	0.000
176	A	218	GLU	-1	-0.992	-1.015	15.475	-0.069	-0.069	0.000	0.000	0.000
177	A	219	ILE	0	0.025	0.013	16.372	0.005	0.005	0.000	0.000	0.000
178	A	220	GLU	-1	-0.884	-0.942	15.036	0.026	0.026	0.000	0.000	0.000
179	A	221	VAL	0	-0.011	-0.020	18.569	-0.013	-0.013	0.000	0.000	0.000
180	A	222	LEU	0	0.007	0.012	21.518	0.010	0.010	0.000	0.000	0.000
181	A	223	ASN	0	-0.082	-0.057	23.265	-0.008	-0.008	0.000	0.000	0.000
182	A	224	ILE	0	0.026	0.024	24.584	0.006	0.006	0.000	0.000	0.000
183	A	225	TYR	0	-0.062	-0.077	28.411	-0.004	-0.004	0.000	0.000	0.000
184	A	226	GLY	0	0.003	0.000	32.140	0.003	0.003	0.000	0.000	0.000
185	A	227	ASP	-1	-0.837	-0.911	35.162	-0.004	-0.004	0.000	0.000	0.000
186	A	228	LEU	0	-0.029	-0.035	38.602	0.002	0.002	0.000	0.000	0.000
187	A	229	GLU	-1	-0.871	-0.948	40.187	0.005	0.005	0.000	0.000	0.000
188	A	230	ASP	-1	-0.908	-0.903	43.217	-0.005	-0.005	0.000	0.000	0.000
189	A	231	GLY	0	0.007	0.003	45.760	0.000	0.000	0.000	0.000	0.000
190	A	232	SER	0	-0.099	-0.092	44.654	-0.001	-0.001	0.000	0.000	0.000
191	A	233	HIS	0	-0.024	0.007	41.310	0.000	0.000	0.000	0.000	0.000
192	A	234	SER	0	0.000	-0.004	39.452	-0.002	-0.002	0.000	0.000	0.000
193	A	235	ASP	-1	-0.656	-0.807	35.893	-0.017	-0.017	0.000	0.000	0.000
194	A	236	GLY	0	0.026	0.006	38.348	-0.001	-0.001	0.000	0.000	0.000
195	A	237	ARG	1	0.853	0.919	38.594	0.018	0.018	0.000	0.000	0.000
196	A	238	VAL	0	-0.030	-0.025	35.802	-0.002	-0.002	0.000	0.000	0.000
197	A	239	SER	0	0.079	0.047	38.681	0.003	0.003	0.000	0.000	0.000
198	A	240	ASN	0	0.018	-0.026	36.368	0.000	0.000	0.000	0.000	0.000
199	A	241	SER	0	0.057	0.042	35.960	-0.001	-0.001	0.000	0.000	0.000
200	A	242	SER	0	-0.020	-0.003	36.733	-0.003	-0.003	0.000	0.000	0.000
201	A	243	SER	0	-0.010	-0.068	31.779	-0.003	-0.003	0.000	0.000	0.000
202	A	244	GLN	0	0.011	0.014	31.860	-0.002	-0.002	0.000	0.000	0.000
203	A	245	SER	0	-0.081	-0.043	33.510	-0.001	-0.001	0.000	0.000	0.000
204	A	246	LEU	0	0.015	0.000	26.407	-0.002	-0.002	0.000	0.000	0.000
205	A	247	GLN	0	-0.017	-0.002	29.508	-0.003	-0.003	0.000	0.000	0.000
206	A	248	TYR	0	0.009	0.025	30.590	0.000	0.000	0.000	0.000	0.000
207	A	249	LEU	0	-0.062	-0.020	29.907	-0.002	-0.002	0.000	0.000	0.000
208	A	250	LEU	0	0.019	0.020	25.125	-0.004	-0.004	0.000	0.000	0.000
209	A	251	ARG	1	0.793	0.901	27.751	0.035	0.035	0.000	0.000	0.000
210	A	252	GLY	0	0.050	0.029	27.926	0.002	0.002	0.000	0.000	0.000
211	A	253	SER	0	-0.074	-0.057	25.430	-0.001	-0.001	0.000	0.000	0.000
212	A	254	THR	0	-0.032	-0.027	21.776	-0.007	-0.007	0.000	0.000	0.000
213	A	255	LYS	1	0.921	1.002	14.061	0.008	0.008	0.000	0.000	0.000
214	A	256	SER	0	-0.003	-0.002	19.613	0.013	0.013	0.000	0.000	0.000
215	A	257	TYR	0	-0.043	-0.043	21.450	-0.012	-0.012	0.000	0.000	0.000
216	A	258	GLN	0	0.023	0.018	24.239	0.007	0.007	0.000	0.000	0.000
217	A	259	GLU	-1	-0.743	-0.840	25.792	-0.017	-0.017	0.000	0.000	0.000
218	A	260	MET	0	-0.018	0.007	24.758	0.004	0.004	0.000	0.000	0.000
219	A	261	LYS	1	0.968	0.993	29.536	-0.005	-0.005	0.000	0.000	0.000
220	A	262	PHE	0	0.014	0.008	27.778	0.002	0.002	0.000	0.000	0.000
221	A	263	LYS	1	0.920	0.965	33.569	-0.011	-0.011	0.000	0.000	0.000
222	A	264	GLY	0	0.043	0.026	37.275	0.002	0.002	0.000	0.000	0.000
223	A	265	ALA	0	0.041	0.011	38.990	-0.002	-0.002	0.000	0.000	0.000
224	A	266	LYS	1	0.869	0.926	34.310	-0.011	-0.011	0.000	0.000	0.000
225	A	267	ALA	0	-0.004	0.015	34.806	0.000	0.000	0.000	0.000	0.000
226	A	268	GLN	0	0.083	0.022	35.851	-0.002	-0.002	0.000	0.000	0.000
227	A	269	HIS	1	0.789	0.871	34.837	0.023	0.023	0.000	0.000	0.000
228	A	270	SER	0	-0.008	-0.030	34.070	-0.002	-0.002	0.000	0.000	0.000
229	A	271	GLN	0	-0.028	0.006	34.029	0.001	0.001	0.000	0.000	0.000
230	A	272	LEU	0	-0.028	0.003	30.717	0.002	0.002	0.000	0.000	0.000
231	A	273	HIS	0	-0.015	-0.010	28.851	0.001	0.001	0.000	0.000	0.000
232	A	274	GLU	-1	-0.914	-0.960	29.792	-0.013	-0.013	0.000	0.000	0.000
233	A	275	ASN	0	0.054	0.031	30.685	0.006	0.006	0.000	0.000	0.000
234	A	276	LYS	1	0.923	0.937	28.261	-0.017	-0.017	0.000	0.000	0.000
235	A	277	ASP	-1	-0.893	-0.940	27.395	0.026	0.026	0.000	0.000	0.000
236	A	278	VAL	0	-0.024	0.005	26.811	0.001	0.001	0.000	0.000	0.000
237	A	279	ALA	0	-0.016	-0.022	24.621	-0.001	-0.001	0.000	0.000	0.000
238	A	280	ASN	0	0.018	-0.004	22.764	0.004	0.004	0.000	0.000	0.000
239	A	281	GLU	-1	-0.852	-0.915	21.984	0.037	0.037	0.000	0.000	0.000
240	A	282	ILE	0	-0.056	-0.037	19.993	0.000	0.000	0.000	0.000	0.000
241	A	283	ILE	0	-0.039	0.002	18.026	-0.006	-0.006	0.000	0.000	0.000
242	A	284	GLN	0	0.054	0.030	17.074	-0.005	-0.005	0.000	0.000	0.000
243	A	285	PHE	0	-0.013	0.004	17.458	0.006	0.006	0.000	0.000	0.000
244	A	286	LEU	0	-0.088	-0.088	15.094	-0.006	-0.006	0.000	0.000	0.000
245	A	287	TRP	0	-0.067	-0.060	11.841	-0.016	-0.016	0.000	0.000	0.000
246	A	288	GLU	-2	-1.852	-1.874	12.863	0.356	0.356	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ACE )