FMO DATABASE

FMODB ID: JYVJ9

Calculation Name: 4JUK-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JUK

Chain ID: A

ChEMBL ID:

UniProt ID: B7NWR4

Base Structure: X-ray

Registration Date: 2025-10-04

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4380709.401599
FMO2-HF: Nuclear repulsion	4252967.419582
FMO2-HF: Total energy	-127741.982017
FMO2-MP2: Total energy	-128110.888055

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
1.546	3.988	-0.028	-1.07	-1.344	0

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.040

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	13	ILE	0	0.032	0.025	3.812	1.944	4.386	-0.028	-1.070	-1.344
4	A	14	CYS	0	-0.033	-0.014	6.620	-0.386	-0.386	0.000	0.000	0.000
5	A	15	ILE	0	0.013	0.010	10.424	0.521	0.521	0.000	0.000	0.000
6	A	16	GLY	0	0.013	0.002	13.728	-0.178	-0.178	0.000	0.000	0.000
7	A	17	TYR	0	-0.036	-0.014	16.585	0.106	0.106	0.000	0.000	0.000
8	A	18	HIS	0	-0.005	-0.001	19.814	-0.017	-0.017	0.000	0.000	0.000
9	A	19	ALA	0	0.074	0.036	21.933	-0.033	-0.033	0.000	0.000	0.000
10	A	19	ASN	0	-0.051	-0.038	23.711	0.034	0.034	0.000	0.000	0.000
11	A	20	ASN	0	0.032	0.018	26.334	-0.056	-0.056	0.000	0.000	0.000
12	A	21	SER	0	-0.003	0.019	29.319	0.036	0.036	0.000	0.000	0.000
13	A	22	THR	0	0.004	-0.024	31.830	-0.036	-0.036	0.000	0.000	0.000
14	A	23	GLU	-1	-0.935	-0.952	34.650	-0.143	-0.143	0.000	0.000	0.000
15	A	24	GLN	0	-0.036	-0.022	35.091	-0.009	-0.009	0.000	0.000	0.000
16	A	25	VAL	0	-0.014	-0.003	35.699	0.023	0.023	0.000	0.000	0.000
17	A	26	ASP	-1	-0.829	-0.906	38.479	-0.257	-0.257	0.000	0.000	0.000
18	A	27	THR	0	-0.045	-0.026	36.475	0.001	0.001	0.000	0.000	0.000
19	A	28	ILE	0	0.001	-0.016	39.953	0.009	0.009	0.000	0.000	0.000
20	A	31	MET	0	-0.016	-0.007	38.701	-0.003	-0.003	0.000	0.000	0.000
21	A	32	GLU	-1	-0.832	-0.886	34.420	-0.452	-0.452	0.000	0.000	0.000
22	A	33	LYS	1	0.831	0.897	38.898	0.267	0.267	0.000	0.000	0.000
23	A	34	ASN	0	-0.022	-0.015	38.996	-0.002	-0.002	0.000	0.000	0.000
24	A	35	VAL	0	0.011	0.012	33.324	-0.015	-0.015	0.000	0.000	0.000
25	A	35	THR	0	0.030	0.007	32.122	0.028	0.028	0.000	0.000	0.000
26	A	36	VAL	0	-0.033	-0.001	31.282	-0.039	-0.039	0.000	0.000	0.000
27	A	37	THR	0	-0.016	-0.016	26.717	0.028	0.028	0.000	0.000	0.000
28	A	38	HIS	0	0.018	0.006	27.299	0.021	0.021	0.000	0.000	0.000
29	A	39	ALA	0	0.041	0.027	32.064	-0.022	-0.022	0.000	0.000	0.000
30	A	40	GLN	0	0.019	0.014	35.683	0.018	0.018	0.000	0.000	0.000
31	A	41	ASP	-1	-0.793	-0.881	38.857	-0.117	-0.117	0.000	0.000	0.000
32	A	42	ILE	0	-0.013	-0.010	42.190	0.014	0.014	0.000	0.000	0.000
33	A	43	LEU	0	-0.045	-0.022	44.793	0.005	0.005	0.000	0.000	0.000
34	A	44	GLU	-1	-0.786	-0.856	48.104	-0.054	-0.054	0.000	0.000	0.000
35	A	45	LYS	1	0.779	0.843	46.635	0.092	0.092	0.000	0.000	0.000
36	A	46	THR	0	-0.048	-0.019	51.834	-0.001	-0.001	0.000	0.000	0.000
37	A	47	HIS	0	0.057	0.025	54.028	0.006	0.006	0.000	0.000	0.000
38	A	48	ASN	0	0.018	-0.009	57.106	-0.003	-0.003	0.000	0.000	0.000
39	A	49	GLY	0	-0.011	-0.001	59.156	0.003	0.003	0.000	0.000	0.000
40	A	50	LYS	1	0.897	0.950	61.664	0.020	0.020	0.000	0.000	0.000
41	A	51	LEU	0	0.019	0.027	64.046	-0.001	-0.001	0.000	0.000	0.000
42	A	52	CYS	0	-0.065	0.006	62.591	0.004	0.004	0.000	0.000	0.000
43	A	53	ASP	-1	-0.738	-0.859	65.751	0.002	0.002	0.000	0.000	0.000
44	A	53	LEU	0	-0.014	-0.014	62.678	-0.001	-0.001	0.000	0.000	0.000
45	A	54	ASN	0	-0.037	-0.036	61.164	0.003	0.003	0.000	0.000	0.000
46	A	55	GLY	0	0.016	0.013	63.705	0.003	0.003	0.000	0.000	0.000
47	A	56	VAL	0	0.013	0.015	66.489	0.001	0.001	0.000	0.000	0.000
48	A	57	LYS	1	0.956	1.004	68.718	-0.007	-0.007	0.000	0.000	0.000
49	A	58	PRO	0	-0.012	0.012	69.010	0.000	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.000	0.003	71.761	0.002	0.002	0.000	0.000	0.000
51	A	60	ILE	0	-0.011	-0.010	71.692	-0.003	-0.003	0.000	0.000	0.000
52	A	61	LEU	0	0.011	0.006	75.583	0.001	0.001	0.000	0.000	0.000
53	A	62	LYS	1	0.857	0.888	77.685	0.009	0.009	0.000	0.000	0.000
54	A	63	ASP	-1	-0.825	-0.892	78.782	-0.024	-0.024	0.000	0.000	0.000
55	A	64	CYS	0	-0.113	-0.040	81.572	-0.002	-0.002	0.000	0.000	0.000
56	A	65	SER	0	-0.022	-0.041	80.981	-0.001	-0.001	0.000	0.000	0.000
57	A	66	VAL	0	0.020	-0.002	79.503	0.002	0.002	0.000	0.000	0.000
58	A	67	ALA	0	0.014	0.020	82.336	0.002	0.002	0.000	0.000	0.000
59	A	68	GLY	0	0.028	0.013	85.572	0.001	0.001	0.000	0.000	0.000
60	A	69	TRP	0	-0.022	-0.015	80.099	0.001	0.001	0.000	0.000	0.000
61	A	70	LEU	0	-0.005	-0.007	83.069	0.001	0.001	0.000	0.000	0.000
62	A	71	LEU	0	-0.001	0.016	86.864	0.001	0.001	0.000	0.000	0.000
63	A	72	GLY	0	0.029	0.023	88.938	0.001	0.001	0.000	0.000	0.000
64	A	73	ASN	0	-0.011	-0.027	88.937	0.001	0.001	0.000	0.000	0.000
65	A	74	PRO	0	0.002	-0.008	90.146	0.001	0.001	0.000	0.000	0.000
66	A	75	MET	0	-0.052	-0.016	88.762	0.001	0.001	0.000	0.000	0.000
67	A	77	ASP	-1	-0.740	-0.869	86.715	-0.006	-0.006	0.000	0.000	0.000
68	A	78	GLU	-1	-0.882	-0.903	80.681	-0.006	-0.006	0.000	0.000	0.000
69	A	79	PHE	0	0.015	-0.004	80.070	0.001	0.001	0.000	0.000	0.000
70	A	80	ILE	0	-0.051	-0.007	84.413	-0.001	-0.001	0.000	0.000	0.000
71	A	81	ASN	0	-0.005	-0.016	85.552	0.001	0.001	0.000	0.000	0.000
72	A	82	VAL	0	0.023	0.024	80.080	0.000	0.000	0.000	0.000	0.000
73	A	82	PRO	0	0.009	0.011	77.215	0.001	0.001	0.000	0.000	0.000
74	A	83	GLU	-1	-0.805	-0.892	73.132	0.005	0.005	0.000	0.000	0.000
75	A	84	TRP	0	-0.016	-0.002	73.376	0.001	0.001	0.000	0.000	0.000
76	A	85	SER	0	-0.012	-0.019	68.180	-0.001	-0.001	0.000	0.000	0.000
77	A	86	TYR	0	-0.047	-0.038	66.931	-0.004	-0.004	0.000	0.000	0.000
78	A	87	ILE	0	0.038	0.030	71.071	0.002	0.002	0.000	0.000	0.000
79	A	88	VAL	0	-0.007	-0.007	70.864	-0.003	-0.003	0.000	0.000	0.000
80	A	89	GLU	-1	-0.792	-0.889	73.611	-0.027	-0.027	0.000	0.000	0.000
81	A	90	LYS	1	0.936	0.967	74.926	0.024	0.024	0.000	0.000	0.000
82	A	91	ALA	0	-0.013	-0.006	74.585	0.000	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.049	-0.035	76.289	0.000	0.000	0.000	0.000	0.000
84	A	93	PRO	0	-0.019	0.000	79.610	0.001	0.001	0.000	0.000	0.000
85	A	94	ALA	0	0.024	0.024	81.702	-0.001	-0.001	0.000	0.000	0.000
86	A	95	ASN	0	-0.041	-0.029	84.851	-0.001	-0.001	0.000	0.000	0.000
87	A	96	ASP	-1	-0.762	-0.854	85.636	-0.025	-0.025	0.000	0.000	0.000
88	A	96	LEU	0	-0.016	-0.016	87.154	0.002	0.002	0.000	0.000	0.000
89	A	97	CYS	0	-0.098	-0.018	90.700	-0.001	-0.001	0.000	0.000	0.000
90	A	98	TYR	0	0.051	0.018	93.179	-0.001	-0.001	0.000	0.000	0.000
91	A	99	PRO	0	-0.035	-0.002	93.858	0.000	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.013	-0.016	93.336	0.001	0.001	0.000	0.000	0.000
93	A	101	ASN	0	-0.045	-0.011	91.062	-0.002	-0.002	0.000	0.000	0.000
94	A	102	PHE	0	0.035	0.018	86.942	0.002	0.002	0.000	0.000	0.000
95	A	103	ASN	0	-0.034	-0.030	88.292	-0.002	-0.002	0.000	0.000	0.000
96	A	104	ASP	-1	-0.845	-0.924	85.968	-0.026	-0.026	0.000	0.000	0.000
97	A	105	TYR	0	0.017	0.007	83.090	0.002	0.002	0.000	0.000	0.000
98	A	106	GLU	-1	-0.884	-0.959	79.997	-0.033	-0.033	0.000	0.000	0.000
99	A	107	GLU	-1	-0.908	-0.949	79.732	-0.031	-0.031	0.000	0.000	0.000
100	A	108	LEU	0	-0.013	0.004	80.677	0.001	0.001	0.000	0.000	0.000
101	A	109	LYS	1	0.833	0.921	78.251	0.030	0.030	0.000	0.000	0.000
102	A	110	HIS	0	0.017	0.014	73.963	0.000	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.025	0.003	76.309	0.001	0.001	0.000	0.000	0.000
104	A	112	LEU	0	0.016	-0.014	77.757	0.002	0.002	0.000	0.000	0.000
105	A	113	SER	0	-0.098	-0.052	72.659	0.001	0.001	0.000	0.000	0.000
106	A	114	ARG	1	0.951	0.974	71.123	0.024	0.024	0.000	0.000	0.000
107	A	115	ILE	0	-0.039	-0.012	74.438	0.003	0.003	0.000	0.000	0.000
108	A	116	ASN	0	-0.047	-0.032	71.167	-0.001	-0.001	0.000	0.000	0.000
109	A	117	HIS	0	-0.023	-0.024	75.136	0.002	0.002	0.000	0.000	0.000
110	A	118	PHE	0	-0.001	-0.007	78.643	-0.001	-0.001	0.000	0.000	0.000
111	A	119	GLU	-1	-0.849	-0.912	82.427	0.008	0.008	0.000	0.000	0.000
112	A	120	LYS	1	0.802	0.915	85.329	0.004	0.004	0.000	0.000	0.000
113	A	121	ILE	0	0.009	0.006	88.168	0.001	0.001	0.000	0.000	0.000
114	A	122	GLN	0	-0.036	-0.031	91.355	-0.001	-0.001	0.000	0.000	0.000
115	A	123	ILE	0	-0.044	-0.024	93.755	0.001	0.001	0.000	0.000	0.000
116	A	124	ILE	0	-0.043	-0.026	96.556	0.000	0.000	0.000	0.000	0.000
117	A	125	PRO	0	0.025	0.015	99.962	-0.001	-0.001	0.000	0.000	0.000
118	A	125	LYS	1	0.932	0.998	101.161	0.005	0.005	0.000	0.000	0.000
119	A	125	ASP	-1	-0.878	-0.944	102.926	-0.001	-0.001	0.000	0.000	0.000
120	A	126	SER	0	-0.090	-0.051	104.301	0.000	0.000	0.000	0.000	0.000
121	A	127	TRP	0	0.002	-0.019	102.773	-0.001	-0.001	0.000	0.000	0.000
122	A	128	SER	0	0.032	0.014	108.375	0.000	0.000	0.000	0.000	0.000
123	A	129	ASP	-1	-0.897	-0.934	111.765	-0.004	-0.004	0.000	0.000	0.000
124	A	130	HIS	0	-0.046	-0.042	109.154	0.000	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.881	-0.944	109.997	-0.006	-0.006	0.000	0.000	0.000
126	A	132	ALA	0	0.033	0.011	105.126	-0.001	-0.001	0.000	0.000	0.000
127	A	133	SER	0	-0.050	-0.049	104.526	0.000	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.027	0.026	105.871	0.000	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.032	0.021	104.414	-0.001	-0.001	0.000	0.000	0.000
130	A	135	VAL	0	-0.059	-0.023	101.640	0.000	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.009	-0.010	100.039	-0.001	-0.001	0.000	0.000	0.000
132	A	137	SER	0	0.018	0.004	100.056	0.000	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.018	-0.002	97.213	-0.001	-0.001	0.000	0.000	0.000
134	A	140	PRO	0	0.037	0.026	94.719	0.001	0.001	0.000	0.000	0.000
135	A	141	TYR	0	-0.004	-0.020	92.718	0.000	0.000	0.000	0.000	0.000
136	A	142	GLN	0	-0.008	-0.010	94.268	0.001	0.001	0.000	0.000	0.000
137	A	143	GLY	0	0.008	0.015	97.040	0.001	0.001	0.000	0.000	0.000
138	A	144	ASN	0	0.004	0.014	99.418	-0.001	-0.001	0.000	0.000	0.000
139	A	145	SER	0	-0.020	-0.014	99.769	-0.001	-0.001	0.000	0.000	0.000
140	A	146	SER	0	0.000	0.006	97.011	0.001	0.001	0.000	0.000	0.000
141	A	147	PHE	0	0.042	-0.005	97.711	-0.001	-0.001	0.000	0.000	0.000
142	A	148	PHE	0	-0.014	-0.003	91.289	0.001	0.001	0.000	0.000	0.000
143	A	149	ARG	1	0.856	0.898	92.834	0.008	0.008	0.000	0.000	0.000
144	A	150	ASN	0	-0.025	-0.009	89.115	0.003	0.003	0.000	0.000	0.000
145	A	151	VAL	0	-0.008	-0.001	93.648	0.000	0.000	0.000	0.000	0.000
146	A	152	VAL	0	0.002	-0.002	96.799	0.000	0.000	0.000	0.000	0.000
147	A	153	TRP	0	-0.044	-0.028	100.608	-0.001	-0.001	0.000	0.000	0.000
148	A	154	LEU	0	0.001	0.008	102.574	0.001	0.001	0.000	0.000	0.000
149	A	155	ILE	0	-0.042	-0.018	105.950	-0.001	-0.001	0.000	0.000	0.000
150	A	156	LYS	1	0.788	0.896	109.230	0.013	0.013	0.000	0.000	0.000
151	A	157	LYS	1	0.919	0.971	112.917	0.005	0.005	0.000	0.000	0.000
152	A	158	GLY	0	0.002	-0.005	114.895	0.000	0.000	0.000	0.000	0.000
153	A	159	ASN	0	-0.087	-0.051	117.498	-0.001	-0.001	0.000	0.000	0.000
154	A	160	ALA	0	0.033	0.024	117.381	-0.001	-0.001	0.000	0.000	0.000
155	A	161	TYR	0	0.033	0.012	107.230	0.000	0.000	0.000	0.000	0.000
156	A	162	PRO	0	0.029	0.032	113.666	-0.001	-0.001	0.000	0.000	0.000
157	A	163	THR	0	-0.030	-0.033	110.395	0.000	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.004	0.024	105.809	0.001	0.001	0.000	0.000	0.000
159	A	165	LYS	1	0.926	0.961	107.152	0.008	0.008	0.000	0.000	0.000
160	A	166	LYS	1	0.863	0.936	103.258	0.006	0.006	0.000	0.000	0.000
161	A	167	SER	0	-0.019	-0.005	101.344	-0.001	-0.001	0.000	0.000	0.000
162	A	168	TYR	0	0.050	0.039	93.796	0.001	0.001	0.000	0.000	0.000
163	A	169	ASN	0	-0.013	-0.013	96.379	-0.001	-0.001	0.000	0.000	0.000
164	A	170	ASN	0	0.015	0.000	89.034	0.002	0.002	0.000	0.000	0.000
165	A	171	THR	0	-0.010	-0.005	92.785	0.000	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.037	-0.014	88.403	0.003	0.003	0.000	0.000	0.000
167	A	173	GLN	0	0.037	0.012	85.347	-0.001	-0.001	0.000	0.000	0.000
168	A	174	GLU	-1	-0.856	-0.936	83.489	0.004	0.004	0.000	0.000	0.000
169	A	175	ASP	-1	-0.899	-0.951	83.410	-0.008	-0.008	0.000	0.000	0.000
170	A	176	LEU	0	-0.016	-0.009	85.904	0.001	0.001	0.000	0.000	0.000
171	A	177	LEU	0	0.004	0.023	84.504	-0.001	-0.001	0.000	0.000	0.000
172	A	178	VAL	0	-0.011	-0.008	87.602	0.001	0.001	0.000	0.000	0.000
173	A	179	LEU	0	0.023	-0.001	88.238	-0.001	-0.001	0.000	0.000	0.000
174	A	180	TRP	0	-0.016	-0.005	92.362	0.001	0.001	0.000	0.000	0.000
175	A	181	GLY	0	0.048	0.017	94.799	-0.001	-0.001	0.000	0.000	0.000
176	A	182	ILE	0	-0.051	-0.015	97.196	0.001	0.001	0.000	0.000	0.000
177	A	183	HIS	0	0.048	0.047	99.575	-0.001	-0.001	0.000	0.000	0.000
178	A	184	HIS	0	0.003	-0.003	98.596	0.001	0.001	0.000	0.000	0.000
179	A	185	PRO	0	0.024	0.015	103.057	-0.001	-0.001	0.000	0.000	0.000
180	A	186	ASN	0	-0.053	-0.036	105.270	-0.002	-0.002	0.000	0.000	0.000
181	A	187	ASP	-1	-0.809	-0.901	106.585	-0.021	-0.021	0.000	0.000	0.000
182	A	188	GLU	-1	-0.859	-0.948	110.138	-0.019	-0.019	0.000	0.000	0.000
183	A	189	ALA	0	0.028	0.026	112.915	0.001	0.001	0.000	0.000	0.000
184	A	190	GLU	-1	-0.899	-0.969	106.367	-0.018	-0.018	0.000	0.000	0.000
185	A	191	GLN	0	-0.001	-0.001	108.987	0.000	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.020	-0.015	111.086	0.001	0.001	0.000	0.000	0.000
187	A	193	ARG	1	0.933	0.969	109.013	0.016	0.016	0.000	0.000	0.000
188	A	194	LEU	0	-0.008	-0.002	106.938	0.001	0.001	0.000	0.000	0.000
189	A	195	TYR	0	0.049	0.002	105.459	0.001	0.001	0.000	0.000	0.000
190	A	196	GLN	0	0.021	0.046	111.763	0.001	0.001	0.000	0.000	0.000
191	A	197	ASN	0	-0.069	-0.063	112.843	0.000	0.000	0.000	0.000	0.000
192	A	198	PRO	0	0.026	0.013	112.964	-0.001	-0.001	0.000	0.000	0.000
193	A	199	THR	0	-0.013	-0.007	111.727	-0.001	-0.001	0.000	0.000	0.000
194	A	200	THR	0	-0.065	-0.041	108.380	0.001	0.001	0.000	0.000	0.000
195	A	201	TYR	0	-0.059	-0.068	106.078	-0.001	-0.001	0.000	0.000	0.000
196	A	202	ILE	0	0.000	0.016	101.229	0.001	0.001	0.000	0.000	0.000
197	A	203	SER	0	-0.019	-0.010	102.604	-0.001	-0.001	0.000	0.000	0.000
198	A	204	ILE	0	-0.024	-0.015	96.931	0.001	0.001	0.000	0.000	0.000
199	A	205	GLY	0	0.027	0.018	98.962	-0.001	-0.001	0.000	0.000	0.000
200	A	206	THR	0	0.024	0.001	93.521	0.001	0.001	0.000	0.000	0.000
201	A	207	SER	0	-0.044	-0.047	93.428	-0.001	-0.001	0.000	0.000	0.000
202	A	208	THR	0	-0.066	-0.033	90.625	-0.001	-0.001	0.000	0.000	0.000
203	A	209	LEU	0	-0.031	0.005	93.315	-0.001	-0.001	0.000	0.000	0.000
204	A	210	ASN	0	0.018	-0.001	94.978	0.001	0.001	0.000	0.000	0.000
205	A	211	GLN	0	0.033	0.020	94.429	-0.001	-0.001	0.000	0.000	0.000
206	A	212	ARG	1	0.940	0.968	98.670	0.018	0.018	0.000	0.000	0.000
207	A	213	LEU	0	-0.015	0.010	97.489	-0.001	-0.001	0.000	0.000	0.000
208	A	214	VAL	0	0.019	-0.011	101.647	0.001	0.001	0.000	0.000	0.000
209	A	215	PRO	0	-0.005	0.008	103.214	-0.001	-0.001	0.000	0.000	0.000
210	A	216	LYS	1	0.899	0.953	97.943	0.026	0.026	0.000	0.000	0.000
211	A	217	ILE	0	-0.020	-0.006	103.891	-0.001	-0.001	0.000	0.000	0.000
212	A	218	ALA	0	0.005	0.005	103.805	-0.001	-0.001	0.000	0.000	0.000
213	A	219	THR	0	0.026	0.021	104.811	0.000	0.000	0.000	0.000	0.000
214	A	220	ARG	1	0.795	0.889	99.636	0.024	0.024	0.000	0.000	0.000
215	A	221	SER	0	0.033	0.019	98.046	0.001	0.001	0.000	0.000	0.000
216	A	222	LYS	1	0.928	0.978	99.362	0.025	0.025	0.000	0.000	0.000
217	A	223	VAL	0	0.029	0.016	93.569	-0.001	-0.001	0.000	0.000	0.000
218	A	224	ASN	0	0.023	0.004	92.383	0.000	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.011	0.003	96.180	0.001	0.001	0.000	0.000	0.000
220	A	226	GLN	0	-0.009	0.000	99.089	0.001	0.001	0.000	0.000	0.000
221	A	227	SER	0	-0.003	-0.005	99.857	-0.001	-0.001	0.000	0.000	0.000
222	A	228	GLY	0	0.036	0.035	102.001	-0.001	-0.001	0.000	0.000	0.000
223	A	229	ARG	1	0.801	0.869	96.593	0.026	0.026	0.000	0.000	0.000
224	A	230	ILE	0	-0.002	-0.006	96.462	0.001	0.001	0.000	0.000	0.000
225	A	231	ASP	-1	-0.828	-0.876	94.869	-0.026	-0.026	0.000	0.000	0.000
226	A	232	PHE	0	0.034	-0.007	92.024	0.001	0.001	0.000	0.000	0.000
227	A	233	PHE	0	-0.017	-0.017	92.002	-0.002	-0.002	0.000	0.000	0.000
228	A	234	TRP	0	-0.006	-0.002	84.291	0.003	0.003	0.000	0.000	0.000
229	A	235	THR	0	0.013	0.002	89.398	-0.001	-0.001	0.000	0.000	0.000
230	A	236	ILE	0	0.010	0.008	84.767	0.001	0.001	0.000	0.000	0.000
231	A	237	LEU	0	-0.040	-0.007	88.237	-0.001	-0.001	0.000	0.000	0.000
232	A	238	LYS	1	1.019	1.003	85.598	0.011	0.011	0.000	0.000	0.000
233	A	239	PRO	0	0.037	0.014	87.045	0.000	0.000	0.000	0.000	0.000
234	A	240	ASN	0	-0.058	-0.034	90.249	0.000	0.000	0.000	0.000	0.000
235	A	241	ASP	-1	-0.796	-0.845	92.875	-0.009	-0.009	0.000	0.000	0.000
236	A	242	ALA	0	-0.029	-0.033	94.567	0.001	0.001	0.000	0.000	0.000
237	A	243	ILE	0	-0.028	0.000	94.720	-0.001	-0.001	0.000	0.000	0.000
238	A	244	ASN	0	-0.058	-0.037	97.588	0.002	0.002	0.000	0.000	0.000
239	A	245	PHE	0	0.033	0.006	96.801	-0.001	-0.001	0.000	0.000	0.000
240	A	246	GLU	-1	-0.847	-0.912	102.559	-0.010	-0.010	0.000	0.000	0.000
241	A	247	SER	0	0.008	-0.006	105.113	-0.001	-0.001	0.000	0.000	0.000
242	A	248	ASN	0	0.023	0.015	107.172	0.001	0.001	0.000	0.000	0.000
243	A	249	GLY	0	0.040	0.020	108.092	0.000	0.000	0.000	0.000	0.000
244	A	250	ASN	0	-0.040	-0.016	104.495	0.000	0.000	0.000	0.000	0.000
245	A	251	PHE	0	0.024	0.020	99.824	-0.001	-0.001	0.000	0.000	0.000
246	A	252	ILE	0	-0.031	-0.008	97.816	0.001	0.001	0.000	0.000	0.000
247	A	253	ALA	0	0.049	0.024	98.696	-0.001	-0.001	0.000	0.000	0.000
248	A	254	PRO	0	0.036	0.005	95.654	0.000	0.000	0.000	0.000	0.000
249	A	255	GLU	-1	-0.852	-0.897	96.430	-0.003	-0.003	0.000	0.000	0.000
250	A	256	TYR	0	-0.009	-0.023	92.036	0.001	0.001	0.000	0.000	0.000
251	A	257	ALA	0	-0.036	-0.007	90.826	-0.001	-0.001	0.000	0.000	0.000
252	A	258	TYR	0	0.012	0.002	85.021	0.001	0.001	0.000	0.000	0.000
253	A	259	LYS	1	0.834	0.927	85.635	-0.006	-0.006	0.000	0.000	0.000
254	A	260	ILE	0	-0.017	-0.022	80.385	0.001	0.001	0.000	0.000	0.000
255	A	261	VAL	0	-0.020	-0.002	80.437	0.000	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.806	0.892	71.951	-0.006	-0.006	0.000	0.000	0.000
257	A	263	LYS	1	0.951	0.972	75.739	0.003	0.003	0.000	0.000	0.000
258	A	264	GLY	0	0.009	0.003	71.623	0.003	0.003	0.000	0.000	0.000
259	A	264	ASP	-1	-0.938	-0.951	66.569	-0.016	-0.016	0.000	0.000	0.000
260	A	265	SER	0	0.001	-0.017	69.338	0.002	0.002	0.000	0.000	0.000
261	A	266	THR	0	-0.030	-0.029	68.075	-0.003	-0.003	0.000	0.000	0.000
262	A	267	ILE	0	0.010	0.018	71.102	0.003	0.003	0.000	0.000	0.000
263	A	268	MET	0	-0.032	0.004	65.671	-0.003	-0.003	0.000	0.000	0.000
264	A	269	LYS	1	0.808	0.882	70.874	0.036	0.036	0.000	0.000	0.000
265	A	270	SER	0	-0.045	-0.055	67.989	-0.003	-0.003	0.000	0.000	0.000
266	A	271	GLU	-1	-0.839	-0.920	70.546	-0.033	-0.033	0.000	0.000	0.000
267	A	272	VAL	0	-0.066	-0.014	65.831	0.001	0.001	0.000	0.000	0.000
268	A	273	GLU	-1	-0.877	-0.944	69.209	-0.018	-0.018	0.000	0.000	0.000
269	A	274	TYR	0	-0.083	-0.071	68.418	0.001	0.001	0.000	0.000	0.000
270	A	275	GLY	0	-0.011	-0.022	66.166	0.001	0.001	0.000	0.000	0.000
271	A	276	ASN	0	-0.067	-0.032	66.326	0.004	0.004	0.000	0.000	0.000
272	A	278	ASN	0	0.027	0.006	61.668	-0.003	-0.003	0.000	0.000	0.000
273	A	279	THR	0	-0.024	-0.016	59.525	0.001	0.001	0.000	0.000	0.000
274	A	280	ARG	1	1.016	1.012	54.970	-0.013	-0.013	0.000	0.000	0.000
275	A	281	CYS	0	-0.062	-0.003	56.500	-0.003	-0.003	0.000	0.000	0.000
276	A	282	GLN	0	0.041	0.019	59.575	0.004	0.004	0.000	0.000	0.000
277	A	283	THR	0	-0.007	-0.023	59.357	-0.004	-0.004	0.000	0.000	0.000
278	A	284	PRO	0	0.061	0.010	62.580	0.003	0.003	0.000	0.000	0.000
279	A	285	MET	0	-0.026	0.006	61.743	0.000	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.029	0.022	61.731	0.001	0.001	0.000	0.000	0.000
281	A	287	ALA	0	-0.027	0.006	60.394	-0.003	-0.003	0.000	0.000	0.000
282	A	288	ILE	0	0.004	-0.009	54.245	-0.002	-0.002	0.000	0.000	0.000
283	A	289	ASN	0	-0.031	-0.017	52.930	0.006	0.006	0.000	0.000	0.000
284	A	290	SER	0	-0.001	-0.042	50.030	-0.002	-0.002	0.000	0.000	0.000
285	A	291	SER	0	-0.010	-0.011	46.781	0.009	0.009	0.000	0.000	0.000
286	A	292	MET	0	-0.013	0.022	45.006	0.001	0.001	0.000	0.000	0.000
287	A	293	PRO	0	-0.001	0.015	45.758	0.004	0.004	0.000	0.000	0.000
288	A	294	PHE	0	-0.008	-0.004	46.884	0.001	0.001	0.000	0.000	0.000
289	A	295	HIS	0	0.030	0.007	50.579	0.001	0.001	0.000	0.000	0.000
290	A	296	ASN	0	0.020	-0.005	52.850	0.003	0.003	0.000	0.000	0.000
291	A	297	ILE	0	-0.004	0.026	54.762	-0.001	-0.001	0.000	0.000	0.000
292	A	298	HIS	0	0.036	-0.006	57.675	0.001	0.001	0.000	0.000	0.000
293	A	299	PRO	0	-0.022	-0.006	59.887	0.002	0.002	0.000	0.000	0.000
294	A	300	LEU	0	-0.021	-0.007	61.472	0.003	0.003	0.000	0.000	0.000
295	A	301	THR	0	-0.028	-0.019	59.347	0.001	0.001	0.000	0.000	0.000
296	A	302	ILE	0	0.007	0.005	62.618	0.000	0.000	0.000	0.000	0.000
297	A	303	GLY	0	0.041	0.012	61.375	0.001	0.001	0.000	0.000	0.000
298	A	304	GLU	-1	-0.961	-0.972	54.284	-0.006	-0.006	0.000	0.000	0.000
299	A	306	PRO	0	0.031	0.016	51.864	-0.001	-0.001	0.000	0.000	0.000
300	A	307	LYS	1	0.858	0.926	52.489	0.047	0.047	0.000	0.000	0.000
301	A	308	TYR	0	0.003	0.009	53.527	-0.006	-0.006	0.000	0.000	0.000
302	A	309	VAL	0	0.005	-0.001	51.029	-0.004	-0.004	0.000	0.000	0.000
303	A	310	LYS	1	0.948	0.967	54.494	0.097	0.097	0.000	0.000	0.000
304	A	311	SER	0	0.015	0.019	49.780	-0.004	-0.004	0.000	0.000	0.000
305	A	312	ASN	0	0.033	0.014	50.962	0.011	0.011	0.000	0.000	0.000
306	A	313	LYS	1	0.970	0.980	44.565	0.192	0.192	0.000	0.000	0.000
307	A	314	LEU	0	0.001	-0.010	45.340	-0.004	-0.004	0.000	0.000	0.000
308	A	315	VAL	0	0.019	0.021	39.232	0.011	0.011	0.000	0.000	0.000
309	A	316	LEU	0	-0.009	0.005	38.320	-0.015	-0.015	0.000	0.000	0.000
310	A	317	ALA	0	0.022	0.005	34.208	0.004	0.004	0.000	0.000	0.000
311	A	318	THR	0	-0.022	-0.012	33.482	0.002	0.002	0.000	0.000	0.000
312	A	319	GLY	0	0.014	0.017	29.472	0.004	0.004	0.000	0.000	0.000
313	A	320	LEU	0	-0.036	-0.015	23.937	-0.005	-0.005	0.000	0.000	0.000
314	A	321	ARG	1	0.853	0.905	28.536	0.519	0.519	0.000	0.000	0.000
315	A	322	ASN	0	-0.024	-0.022	27.213	-0.043	-0.043	0.000	0.000	0.000
316	A	323	SER	-1	-0.933	-0.956	24.306	-0.597	-0.597	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)