FMO DATABASE

FMODB ID: 3K8QL

Calculation Name: 1JUE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | glycerol | acetic acid | magnesium ion

Ligand 3-letter code: FMN | GOL | ACY | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JUE

Chain ID: A

ChEMBL ID:

UniProt ID: A2RJT9

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4661454.828365
FMO2-HF: Nuclear repulsion	4541147.085957
FMO2-HF: Total energy	-120307.742408
FMO2-MP2: Total energy	-120657.588871

3D Structure Molmil

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:1:MET)

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

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.
-260.405	-248.608	22.794	-12.876	-21.712	-0.148

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.898

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	3	ASN	0	-0.003	0.020	3.251	-0.586	3.055	0.069	-1.709	-2.001	-0.003
4	A	4	THR	0	0.002	-0.010	5.239	3.663	3.733	-0.001	-0.005	-0.064	0.000
13	A	13	ASN	0	-0.067	-0.046	4.886	-8.245	-8.240	-0.001	-0.010	0.007	0.000
290	A	290	GLU	-1	-0.865	-0.950	1.872	-118.374	-113.635	9.686	-7.240	-7.186	-0.100
291	A	291	GLU	-1	-0.837	-0.903	2.642	-30.806	-30.586	0.970	0.209	-1.399	-0.012
292	A	292	ILE	0	-0.040	-0.021	5.364	2.335	2.399	-0.001	-0.003	-0.059	0.000
293	A	293	MET	0	-0.105	-0.037	2.371	-0.760	-0.819	5.180	-1.117	-4.004	-0.003
294	A	294	ASN	0	0.014	0.006	2.818	-2.357	-0.431	0.581	-0.862	-1.644	-0.010
295	A	295	GLN	0	-0.071	-0.045	3.971	4.467	4.575	0.002	-0.018	-0.092	0.000
299	A	299	GLN	0	0.027	-0.013	2.768	-3.020	-2.155	5.323	-3.037	-3.150	0.000
300	A	300	SER	0	-0.060	-0.041	2.624	-13.680	-13.656	0.987	0.930	-1.941	-0.020
301	A	301	ILE	0	0.089	0.032	4.362	3.034	3.228	-0.001	-0.014	-0.179	0.000
5	A	5	THR	0	-0.044	-0.032	8.881	1.774	1.774	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.022	-0.005	12.293	0.577	0.577	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.045	0.022	15.316	0.250	0.250	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.064	-0.039	17.843	0.491	0.491	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.003	0.031	15.874	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.881	0.931	10.907	23.356	23.356	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.099	0.042	10.109	2.115	2.115	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.050	0.035	6.384	-3.417	-3.417	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.047	0.021	7.047	3.865	3.865	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.002	0.001	8.143	3.245	3.245	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.011	0.023	11.994	0.299	0.299	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.074	0.031	15.530	-0.558	-0.558	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.004	0.006	18.871	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.009	0.002	21.581	0.527	0.527	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.111	-0.085	24.567	0.356	0.356	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.002	-0.001	22.906	0.474	0.474	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.022	0.009	21.881	-0.553	-0.553	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.021	-0.002	23.212	-0.175	-0.175	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.032	0.003	25.338	0.397	0.397	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	-0.040	28.476	0.410	0.410	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.005	-0.016	27.431	-0.351	-0.351	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.875	-0.922	26.321	-11.067	-11.067	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.810	-0.890	25.004	-12.187	-12.187	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.046	-0.032	22.649	-0.719	-0.719	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.911	-0.955	21.548	-12.665	-12.665	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.878	-0.933	21.247	-13.830	-13.830	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.061	-0.031	18.150	-0.981	-0.981	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.832	0.940	17.029	13.275	13.275	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.018	-0.001	16.831	-0.810	-0.810	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.058	-0.029	15.707	-0.744	-0.744	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.012	-0.018	9.155	0.964	0.964	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.008	0.005	10.443	-3.014	-3.014	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.020	0.008	10.424	-0.372	-0.372	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.008	-0.018	11.035	1.131	1.131	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.024	-0.003	14.696	0.443	0.443	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.059	-0.024	18.181	0.504	0.504	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.048	0.025	21.600	0.104	0.104	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.914	0.972	25.207	10.710	10.710	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.082	-0.058	27.853	0.253	0.253	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.001	0.002	29.798	0.365	0.365	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.009	-0.016	32.665	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.005	-0.020	36.347	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.893	-0.936	38.503	-7.715	-7.715	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.951	0.984	38.103	7.860	7.860	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.836	0.916	37.484	8.550	8.550	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.846	-0.923	37.652	-7.866	-7.866	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.044	-0.011	37.818	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.059	-0.035	38.575	0.377	0.377	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.040	0.012	40.197	-0.134	-0.134	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.023	0.026	38.237	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.046	0.022	38.904	0.195	0.195	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.848	0.892	35.592	8.862	8.862	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.038	-0.062	28.201	-0.163	-0.163	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.011	0.019	33.406	0.165	0.165	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.784	-0.879	28.618	-11.483	-11.483	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.061	-0.033	29.987	0.341	0.341	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.893	-0.950	29.049	-10.343	-10.343	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.015	0.013	26.883	-0.471	-0.471	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.021	-0.024	26.138	-0.380	-0.380	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.029	0.041	27.133	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.011	0.012	29.733	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.001	-0.004	30.762	0.182	0.182	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.051	0.011	33.543	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.039	0.026	31.505	0.334	0.334	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.060	0.041	35.262	0.156	0.156	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.060	-0.031	32.933	0.158	0.158	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.004	0.013	33.213	0.122	0.122	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.044	-0.018	32.779	-0.415	-0.415	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.016	-0.002	32.752	0.400	0.400	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.008	0.023	35.226	0.238	0.238	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.012	-0.017	32.448	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.809	-0.912	33.289	-8.753	-8.753	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.000	0.011	31.083	-0.231	-0.231	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.015	-0.025	28.687	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.007	0.005	29.119	-0.408	-0.408	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.913	-0.963	30.277	-9.397	-9.397	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.011	-0.013	22.677	0.171	0.171	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.010	0.002	24.898	-0.311	-0.311	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.003	-0.001	26.254	-0.272	-0.272	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.875	0.949	28.900	9.735	9.735	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.074	0.035	23.229	-0.529	-0.529	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.030	-0.005	23.631	-0.503	-0.503	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.948	24.669	9.895	9.895	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.915	-0.959	23.792	-12.467	-12.467	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.083	-0.036	21.132	-0.451	-0.451	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.002	0.012	19.839	-0.599	-0.599	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.016	-0.003	16.237	0.430	0.430	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.906	-0.950	9.754	-29.611	-29.611	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.033	0.025	14.012	-0.431	-0.431	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.054	-0.018	15.366	0.722	0.722	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.012	0.015	17.969	-0.580	-0.580	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.014	-0.002	16.676	0.474	0.474	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.037	0.009	21.713	0.257	0.257	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.009	0.033	25.512	0.220	0.220	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.006	0.015	27.384	0.353	0.353	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.006	-0.019	31.125	-0.181	-0.181	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.012	0.018	33.499	0.228	0.228	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.041	-0.045	36.990	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.002	-0.001	40.100	0.158	0.158	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.060	0.023	39.575	-0.200	-0.200	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.055	0.021	39.756	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.788	-0.887	38.686	-8.424	-8.424	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.014	0.007	34.930	-0.398	-0.398	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.022	0.029	36.033	-0.233	-0.233	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.004	-0.006	37.992	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.053	-0.011	34.156	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.026	0.011	31.243	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.918	0.972	34.356	8.028	8.028	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.862	0.934	35.832	8.294	8.294	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.002	0.006	29.507	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.005	0.007	31.933	-0.491	-0.491	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.899	-0.978	33.504	-8.682	-8.682	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.056	-0.007	31.984	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.896	-0.958	30.802	-9.724	-9.724	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.046	-0.004	24.235	-0.410	-0.410	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.003	-0.022	24.788	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.004	0.003	22.154	-0.572	-0.572	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.034	-0.005	18.625	0.382	0.382	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.005	-0.001	22.846	0.267	0.267	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.769	-0.872	22.806	-14.315	-14.315	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.030	0.008	25.977	0.356	0.356	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.043	-0.041	29.317	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.015	0.011	30.543	0.411	0.411	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.025	-0.012	29.786	0.213	0.213	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.048	0.000	32.230	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.026	0.026	32.290	0.330	0.330	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.000	-0.006	33.177	0.426	0.426	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.025	0.002	36.726	0.089	0.089	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.011	0.002	39.293	0.066	0.066	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.001	0.007	43.013	0.033	0.033	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.893	0.966	36.895	8.773	8.773	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.033	0.016	39.825	-0.184	-0.184	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.026	-0.020	33.443	-0.324	-0.324	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.023	0.016	36.254	0.068	0.068	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.048	0.023	32.807	0.122	0.122	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.087	-0.052	33.015	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.869	-0.916	37.026	-7.563	-7.563	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.044	-0.002	35.521	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.906	-0.933	38.651	-7.244	-7.244	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.030	-0.028	41.073	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.030	-0.027	34.542	-0.177	-0.177	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.820	-0.910	36.995	-8.347	-8.347	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.931	0.970	38.233	7.323	7.323	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.020	-0.011	36.233	0.055	0.055	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.005	0.003	32.437	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.899	0.954	35.945	7.958	7.958	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.955	-0.963	38.682	-7.652	-7.652	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.005	0.004	33.159	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.027	-0.002	29.958	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.075	-0.039	35.695	0.105	0.105	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.055	-0.048	36.060	0.165	0.165	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.031	-0.003	28.691	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.004	-0.005	31.354	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.773	0.905	27.522	10.193	10.193	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.031	0.007	22.830	0.093	0.093	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.001	0.008	24.967	0.040	0.040	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.040	0.019	24.468	-0.156	-0.156	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.015	-0.001	25.479	0.353	0.353	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.833	0.934	23.588	13.098	13.098	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.030	0.036	26.605	0.621	0.621	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.008	0.001	27.737	-0.354	-0.354	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.033	-0.006	28.204	-0.158	-0.158	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.022	-0.011	29.365	0.405	0.405	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.007	-0.019	30.121	-0.344	-0.344	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.856	-0.918	32.485	-8.459	-8.459	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.002	-0.008	30.597	-0.217	-0.217	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.072	0.037	33.333	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.028	-0.017	34.130	-0.137	-0.137	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.006	0.005	27.765	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.823	-0.888	31.310	-9.680	-9.680	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.011	0.010	33.372	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.025	-0.010	31.397	0.097	0.097	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.000	-0.001	29.410	-0.184	-0.184	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.979	-0.977	30.750	-8.560	-8.560	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.026	-0.010	33.990	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.008	-0.024	28.593	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.054	0.018	28.734	-0.535	-0.535	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.094	-0.045	30.947	0.144	0.144	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.000	0.010	31.316	0.179	0.179	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.028	-0.001	29.366	-0.318	-0.318	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.021	-0.007	26.827	-0.161	-0.161	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.012	-0.008	21.375	-0.208	-0.208	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.033	-0.037	20.958	-0.667	-0.667	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.043	0.030	22.481	0.700	0.700	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.058	-0.024	21.729	-0.804	-0.804	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.017	0.016	21.886	1.021	1.021	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.007	0.006	21.579	-0.705	-0.705	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.040	-0.022	24.501	-0.427	-0.427	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.021	-0.019	27.200	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.013	0.008	28.361	0.227	0.227	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.005	-0.012	30.976	0.142	0.142	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.036	-0.008	34.187	0.184	0.184	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.086	0.058	35.239	0.168	0.168	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.014	-0.016	36.251	0.067	0.067	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.028	-0.004	35.035	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.008	-0.013	38.081	0.092	0.092	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.855	-0.913	40.455	-7.668	-7.668	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.049	-0.041	41.241	0.154	0.154	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.953	-0.966	44.278	-6.556	-6.556	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.047	-0.034	45.531	0.162	0.162	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.967	-0.968	46.832	-6.193	-6.193	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.006	0.006	44.598	0.064	0.064	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.043	-0.018	42.137	-0.185	-0.185	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.008	0.005	37.205	0.044	0.044	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.084	-0.034	36.802	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.975	0.994	40.210	7.051	7.051	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.036	-0.026	39.997	0.188	0.188	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.781	0.867	38.450	8.250	8.250	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.874	-0.931	43.172	-6.967	-6.967	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.043	0.024	41.225	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.033	-0.016	39.439	-0.262	-0.262	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.018	-0.022	36.083	0.025	0.025	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.054	-0.025	32.176	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.001	-0.002	29.300	-0.105	-0.105	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.027	0.007	26.707	-0.245	-0.245	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.063	0.016	23.499	0.299	0.299	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.072	0.030	22.774	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.014	-0.010	23.758	0.059	0.059	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.052	-0.016	24.048	0.200	0.200	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.851	0.916	17.703	15.886	15.886	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.005	0.001	22.139	-0.293	-0.293	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.022	0.012	24.076	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.020	0.021	21.681	0.080	0.080	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.007	0.003	17.339	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.010	0.008	20.961	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.025	-0.029	24.248	0.363	0.363	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.005	0.008	18.231	0.110	0.110	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.814	0.908	18.633	14.955	14.955	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.013	0.007	22.128	0.203	0.203	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.054	0.014	24.075	0.382	0.382	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.002	0.005	16.840	0.188	0.188	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.081	-0.046	22.047	0.149	0.149	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.771	0.867	24.679	11.044	11.044	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.024	-0.006	23.800	0.407	0.407	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.832	0.924	25.032	10.739	10.739	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.005	-0.004	21.794	-0.333	-0.333	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.921	-0.975	21.389	-12.963	-12.963	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.079	-0.013	22.919	-0.216	-0.216	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.035	0.022	15.573	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.035	0.010	18.186	0.631	0.631	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.050	-0.017	17.239	-1.229	-1.229	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.053	0.022	16.874	1.059	1.059	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.034	-0.043	17.639	-0.916	-0.916	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.045	0.011	20.222	0.708	0.708	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.033	-0.028	20.144	-0.424	-0.424	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.048	-0.016	14.839	-0.252	-0.252	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.944	-0.971	17.090	-14.374	-14.374	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.002	-0.011	14.061	-0.721	-0.721	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.041	-0.003	9.897	-0.515	-0.515	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.050	-0.034	10.192	-1.066	-1.066	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.738	-0.843	12.489	-17.357	-17.357	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.009	0.006	10.454	0.355	0.355	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.016	0.000	7.807	0.150	0.150	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.808	-0.891	10.535	-16.150	-16.150	0.000	0.000	0.000	0.000
260	A	260	HIS	0	0.044	0.010	14.299	0.540	0.540	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.017	0.001	8.770	0.483	0.483	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	0.002	12.552	0.638	0.638	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.089	-0.039	13.834	1.419	1.419	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.054	0.006	15.907	1.047	1.047	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.053	0.002	14.944	0.106	0.106	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.063	-0.037	12.603	-0.646	-0.646	0.000	0.000	0.000	0.000
267	A	267	MET	0	0.013	0.020	12.151	-2.650	-2.650	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.016	10.948	1.418	1.418	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.020	0.004	14.696	0.243	0.243	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.003	0.002	14.052	0.723	0.723	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.030	0.002	18.392	0.545	0.545	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.027	-0.040	22.186	-0.264	-0.264	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.046	0.035	19.351	0.287	0.287	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.016	0.015	18.162	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.040	-0.025	20.479	0.050	0.050	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.846	0.939	23.698	12.388	12.388	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.807	-0.869	17.680	-17.546	-17.546	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.045	0.034	21.268	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.000	-0.030	17.879	-0.879	-0.879	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.007	0.012	16.147	-1.230	-1.230	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.004	15.101	-1.409	-1.409	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.005	-0.010	11.978	-1.273	-1.273	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.808	-0.892	10.491	-29.209	-29.209	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.739	0.823	10.387	16.927	16.927	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.006	-0.007	10.532	-1.672	-1.672	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.024	-0.006	5.201	-2.794	-2.794	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.853	0.909	6.239	23.309	23.309	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.785	-0.868	6.564	-22.391	-22.391	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.021	-0.012	5.396	0.779	0.779	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.843	0.937	6.334	24.873	24.873	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.014	0.008	6.516	1.443	1.443	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.091	-0.041	4.906	1.367	1.367	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.014	0.008	6.501	4.039	4.039	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.821	-0.898	6.428	-29.785	-29.785	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.037	-0.047	5.651	2.392	2.392	0.000	0.000	0.000	0.000
305	A	305	HIS	0	-0.037	-0.015	10.341	1.525	1.525	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.027	0.023	12.037	1.008	1.008	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.843	0.940	12.280	21.601	21.601	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.006	0.002	15.997	0.304	0.304	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.921	0.957	17.202	15.571	15.571	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.014	-0.004	20.372	0.147	0.147	0.000	0.000	0.000	0.000
311	A	311	LEU	-1	-0.931	-0.958	23.823	-10.783	-10.783	0.000	0.000	0.000	0.000

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