FMO DATABASE

FMODB ID: YR1Y2

Calculation Name: 2IBX-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: 2IBX

Chain ID: A

ChEMBL ID:

UniProt ID: Q45ZQ3

Base Structure: X-ray

Registration Date: 2025-10-05

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4425588.901971
FMO2-HF: Nuclear repulsion	4297027.431303
FMO2-HF: Total energy	-128561.470668
FMO2-MP2: Total energy	-128931.740939

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
0.714	3.07	-0.024	-1.119	-1.213	-0.001

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.034

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	7	ILE	0	0.025	0.028	3.843	1.984	4.340	-0.024	-1.119	-1.213	-0.001
4	A	8	CYS	0	-0.023	-0.020	6.708	-1.058	-1.058	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.018	0.016	10.215	0.579	0.579	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.020	0.005	13.790	-0.207	-0.207	0.000	0.000	0.000	0.000
7	A	11	TYR	0	-0.035	-0.014	16.477	0.144	0.144	0.000	0.000	0.000	0.000
8	A	12	HIS	0	0.000	-0.002	19.573	0.002	0.002	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.092	0.046	21.726	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.063	-0.046	23.176	0.040	0.040	0.000	0.000	0.000	0.000
11	A	15	ASN	0	0.012	0.009	25.679	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.026	-0.002	28.673	0.030	0.030	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.022	-0.007	30.915	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.891	-0.942	33.689	-0.205	-0.205	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.007	0.000	34.202	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.026	0.007	35.114	0.028	0.028	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.807	-0.889	37.687	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.057	-0.042	35.905	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.014	-0.019	39.348	0.007	0.007	0.000	0.000	0.000	0.000
20	A	24	MET	0	-0.020	-0.008	37.477	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.804	-0.855	33.527	-0.528	-0.528	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.884	0.929	37.873	0.282	0.282	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.030	-0.021	38.012	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.015	0.021	32.343	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.044	0.013	31.169	0.029	0.029	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.010	0.004	30.258	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.038	-0.015	25.755	0.019	0.019	0.000	0.000	0.000	0.000
28	A	32	HIS	0	0.041	0.024	27.157	0.013	0.013	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.037	0.028	32.008	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	34	GLN	0	0.003	0.000	35.525	0.018	0.018	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.791	-0.874	38.841	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	36	ILE	0	-0.020	-0.018	42.256	0.013	0.013	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.029	-0.011	44.837	0.004	0.004	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.765	-0.871	48.061	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.806	0.859	45.979	0.124	0.124	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.054	-0.012	50.847	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	HIS	0	0.026	0.008	53.506	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	ASN	0	0.024	-0.006	56.906	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.007	0.010	59.005	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.902	0.955	61.980	0.031	0.031	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.017	0.031	64.022	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	46	CYS	0	-0.070	-0.004	62.664	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.768	-0.878	65.830	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.013	-0.019	62.696	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.877	-0.948	61.604	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.058	-0.029	64.112	0.003	0.003	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.023	0.022	66.834	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.936	0.988	69.153	0.016	0.016	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.008	0.019	69.235	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.003	0.002	71.914	0.003	0.003	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.020	-0.015	71.155	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.013	0.011	75.325	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.893	0.931	77.172	0.024	0.024	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.823	-0.900	78.258	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.138	-0.055	81.095	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.032	-0.042	80.854	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.021	0.003	79.459	0.002	0.002	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.024	0.022	82.247	0.002	0.002	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.010	0.006	85.445	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	TRP	0	0.007	0.000	80.079	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.012	-0.005	83.330	0.002	0.002	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.021	0.010	86.687	0.001	0.001	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.030	0.023	88.715	0.001	0.001	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.004	-0.013	88.684	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	PRO	0	-0.015	-0.013	89.854	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	MET	0	-0.034	-0.016	88.178	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.780	-0.860	86.263	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.900	-0.940	79.673	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	74	PHE	0	-0.011	-0.023	79.575	0.001	0.001	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.016	0.005	83.930	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.001	-0.020	85.395	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.011	0.029	79.876	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.023	0.007	77.140	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.863	-0.932	73.331	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	80	TRP	0	-0.024	0.001	73.410	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.013	0.000	68.167	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	TYR	0	-0.044	-0.040	67.125	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.033	0.018	71.092	0.002	0.002	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.019	-0.010	70.712	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.785	-0.895	73.439	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.930	0.961	74.531	0.036	0.036	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.009	0.006	74.304	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.030	-0.028	76.031	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	89	PRO	0	-0.005	0.015	78.976	0.001	0.001	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.036	0.011	81.227	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.042	-0.017	84.476	0.001	0.001	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.742	-0.838	84.982	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.007	-0.032	86.868	0.003	0.003	0.000	0.000	0.000	0.000
89	A	94	CYS	0	-0.105	-0.007	90.495	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	95	TYR	0	0.040	0.017	92.525	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	PRO	0	-0.027	-0.004	93.518	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.012	-0.047	93.088	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.893	-0.916	90.965	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.011	-0.021	87.459	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.001	0.005	88.344	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.858	-0.938	86.040	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.015	0.010	83.326	0.001	0.001	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.885	-0.956	79.993	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.909	-0.952	79.928	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.040	-0.006	81.209	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.859	0.921	78.120	0.047	0.047	0.000	0.000	0.000	0.000
102	A	107	HIS	0	0.017	0.020	74.086	0.000	0.000	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.001	0.001	76.793	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.036	-0.019	78.001	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.078	-0.039	73.131	0.001	0.001	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.924	0.951	70.932	0.046	0.046	0.000	0.000	0.000	0.000
107	A	112	ILE	0	-0.048	-0.020	74.921	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	ASN	0	0.029	0.023	71.684	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	HIS	0	0.017	-0.006	75.685	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	PHE	0	-0.006	-0.004	79.067	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.871	-0.908	82.823	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.788	0.896	85.461	0.017	0.017	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.003	0.010	88.679	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.011	-0.008	92.108	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	120	ILE	0	-0.022	-0.007	94.458	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	ILE	0	-0.057	-0.035	97.277	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	PRO	0	0.038	0.021	100.531	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.951	0.991	101.262	0.015	0.015	0.000	0.000	0.000	0.000
119	A	124	SER	0	-0.013	-0.010	103.061	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.022	-0.015	105.392	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	TRP	0	0.028	0.005	102.636	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	127	SER	0	0.014	0.000	108.474	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.026	-0.012	111.883	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	HIS	0	-0.016	-0.009	109.254	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.843	-0.897	110.101	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	131	ALA	0	0.046	0.014	104.856	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	SER	0	-0.036	-0.036	104.407	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.002	0.007	105.932	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.029	0.034	104.101	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.052	-0.019	101.172	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.007	-0.009	99.439	0.000	0.000	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.005	-0.003	99.425	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.002	0.008	96.586	0.000	0.000	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.023	0.016	94.083	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	TYR	0	0.045	0.005	92.265	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	GLN	0	-0.021	-0.011	94.846	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.019	0.014	96.448	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.925	0.967	98.485	0.013	0.013	0.000	0.000	0.000	0.000
139	A	145	SER	0	0.015	0.002	99.140	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.001	0.004	96.853	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	PHE	0	0.032	-0.005	97.160	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	PHE	0	-0.010	0.001	91.111	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.814	0.867	92.347	0.018	0.018	0.000	0.000	0.000	0.000
144	A	150	ASN	0	-0.005	0.007	89.279	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.001	0.004	93.609	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	VAL	0	-0.004	-0.006	96.606	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	TRP	0	-0.032	-0.016	100.352	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.012	-0.002	102.373	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	ILE	0	-0.027	-0.016	105.840	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.843	0.940	109.004	0.021	0.021	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.881	0.929	112.687	0.014	0.014	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.026	-0.015	114.861	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	SER	0	-0.021	-0.026	117.136	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	THR	0	0.022	0.020	117.063	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	TYR	0	0.010	0.008	107.177	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	PRO	0	0.015	0.023	113.793	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	THR	0	-0.016	-0.030	110.530	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.015	0.020	105.790	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.914	0.942	107.618	0.018	0.018	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.873	0.947	104.061	0.016	0.016	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.012	-0.023	102.129	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	TYR	0	0.013	0.017	94.039	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.004	-0.008	97.368	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	ASN	0	-0.001	-0.005	89.834	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	THR	0	0.003	0.002	93.538	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.006	0.015	89.763	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	GLN	0	0.033	0.003	86.346	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.858	-0.933	84.453	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.832	-0.907	84.107	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.014	0.004	86.139	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.007	0.009	85.012	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.006	-0.008	88.103	0.001	0.001	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.026	0.000	88.567	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	180	TRP	0	-0.017	-0.011	92.604	0.002	0.002	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.054	0.021	94.782	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	ILE	0	-0.051	-0.002	97.150	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	HIS	0	0.060	0.039	99.217	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	HIS	0	-0.010	-0.020	98.592	0.001	0.001	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.006	-0.005	102.598	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	ASN	0	-0.007	-0.017	104.263	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.829	-0.907	105.633	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.052	0.007	109.427	0.001	0.001	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.001	0.006	112.387	0.001	0.001	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.931	-0.969	106.014	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.024	0.004	108.668	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.017	-0.003	110.572	0.001	0.001	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.918	0.950	109.800	0.024	0.024	0.000	0.000	0.000	0.000
188	A	194	LEU	0	-0.030	-0.004	106.653	0.001	0.001	0.000	0.000	0.000	0.000
189	A	195	TYR	0	0.056	-0.008	105.142	0.001	0.001	0.000	0.000	0.000	0.000
190	A	196	GLN	0	0.002	0.034	111.519	0.001	0.001	0.000	0.000	0.000	0.000
191	A	197	ASN	0	-0.063	-0.060	112.851	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	PRO	0	0.027	0.020	112.763	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	199	THR	0	0.011	-0.002	111.381	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.052	-0.033	108.336	0.001	0.001	0.000	0.000	0.000	0.000
195	A	201	TYR	0	0.015	-0.008	105.988	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	202	ILE	0	-0.010	0.007	101.261	0.001	0.001	0.000	0.000	0.000	0.000
197	A	203	SER	0	-0.037	-0.015	102.463	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	204	VAL	0	-0.015	-0.013	97.424	0.001	0.001	0.000	0.000	0.000	0.000
199	A	205	GLY	0	0.026	0.024	99.396	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	THR	0	0.013	-0.004	94.024	0.001	0.001	0.000	0.000	0.000	0.000
201	A	207	SER	0	-0.036	-0.039	94.077	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.047	-0.026	91.367	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	209	LEU	0	-0.043	0.002	93.696	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	210	ASN	0	0.028	0.000	95.597	0.002	0.002	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.044	0.026	95.092	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.917	0.948	98.985	0.028	0.028	0.000	0.000	0.000	0.000
207	A	213	LEU	0	0.016	0.034	97.433	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	VAL	0	0.008	-0.012	101.526	0.001	0.001	0.000	0.000	0.000	0.000
209	A	215	PRO	0	-0.008	0.005	103.080	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.944	0.974	97.780	0.038	0.038	0.000	0.000	0.000	0.000
211	A	217	ILE	0	-0.010	-0.002	103.075	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.006	0.004	102.859	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.008	-0.001	103.834	0.001	0.001	0.000	0.000	0.000	0.000
214	A	220	ARG	1	0.852	0.937	99.111	0.034	0.034	0.000	0.000	0.000	0.000
215	A	221	SER	0	0.048	0.015	96.695	0.001	0.001	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.924	0.984	98.358	0.031	0.031	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.033	0.016	93.050	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	224	ASN	0	0.017	0.003	91.600	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.017	0.017	95.553	0.001	0.001	0.000	0.000	0.000	0.000
220	A	226	GLN	0	0.016	-0.008	98.466	0.001	0.001	0.000	0.000	0.000	0.000
221	A	227	SER	0	-0.026	-0.014	99.081	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	228	GLY	0	0.011	0.020	101.453	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	229	ARG	1	0.817	0.886	95.919	0.036	0.036	0.000	0.000	0.000	0.000
224	A	230	MET	0	-0.007	0.020	95.805	0.001	0.001	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.832	-0.897	94.798	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	232	PHE	0	0.007	-0.014	91.877	0.002	0.002	0.000	0.000	0.000	0.000
227	A	233	PHE	0	-0.003	-0.012	92.017	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	234	TRP	0	0.004	-0.002	84.650	0.003	0.003	0.000	0.000	0.000	0.000
229	A	235	THR	0	0.007	0.000	89.487	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	236	ILE	0	-0.006	-0.001	84.975	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.034	0.001	88.464	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	238	LYS	1	0.886	0.926	85.179	0.028	0.028	0.000	0.000	0.000	0.000
233	A	239	PRO	0	0.025	0.018	87.315	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	ASN	0	-0.033	-0.036	90.545	0.000	0.000	0.000	0.000	0.000	0.000
235	A	241	ASP	-1	-0.792	-0.851	93.529	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.033	-0.032	95.149	0.001	0.001	0.000	0.000	0.000	0.000
237	A	243	ILE	0	-0.036	-0.002	95.146	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	ASN	0	-0.038	-0.006	98.122	0.002	0.002	0.000	0.000	0.000	0.000
239	A	245	PHE	0	0.048	0.021	96.946	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	246	GLU	-1	-0.881	-0.947	102.765	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	247	SER	0	0.010	-0.006	105.180	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	248	ASN	0	0.013	0.011	107.265	0.001	0.001	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.040	0.016	108.112	0.001	0.001	0.000	0.000	0.000	0.000
244	A	250	ASN	0	-0.034	-0.015	104.360	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	PHE	0	0.027	0.024	100.559	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	252	ILE	0	-0.022	-0.005	97.696	0.001	0.001	0.000	0.000	0.000	0.000
247	A	253	ALA	0	0.032	0.007	98.968	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	254	PRO	0	0.049	0.023	95.858	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	GLU	-1	-0.927	-0.951	96.508	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	256	TYR	0	-0.051	-0.044	92.515	0.002	0.002	0.000	0.000	0.000	0.000
251	A	257	ALA	0	-0.022	0.004	91.296	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	258	TYR	0	0.029	0.006	85.805	0.002	0.002	0.000	0.000	0.000	0.000
253	A	259	LYS	1	0.809	0.907	86.397	0.011	0.011	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.016	-0.014	80.988	0.000	0.000	0.000	0.000	0.000	0.000
255	A	261	VAL	0	0.027	0.011	79.207	0.001	0.001	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.902	0.950	77.749	0.029	0.029	0.000	0.000	0.000	0.000
257	A	263	LYS	1	0.817	0.894	74.040	0.011	0.011	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.055	0.050	72.153	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	ASP	-1	-0.955	-0.979	67.568	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	266	SER	0	0.034	0.005	69.382	0.001	0.001	0.000	0.000	0.000	0.000
261	A	267	THR	0	-0.055	-0.048	68.556	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	268	ILE	0	-0.015	0.018	71.239	0.003	0.003	0.000	0.000	0.000	0.000
263	A	269	MET	0	-0.031	-0.007	66.192	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	270	LYS	1	0.829	0.905	70.694	0.054	0.054	0.000	0.000	0.000	0.000
265	A	271	SER	0	-0.001	-0.025	68.122	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.948	-0.982	70.711	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.049	0.000	65.712	0.002	0.002	0.000	0.000	0.000	0.000
268	A	274	GLU	-1	-0.932	-0.963	70.285	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	275	TYR	0	-0.084	-0.086	69.439	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	276	GLY	0	0.023	0.006	66.688	0.001	0.001	0.000	0.000	0.000	0.000
271	A	277	ASN	0	-0.065	-0.039	66.263	0.000	0.000	0.000	0.000	0.000	0.000
272	A	279	ASN	0	0.023	0.014	62.632	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	280	THR	0	-0.016	-0.013	59.661	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.953	0.977	56.694	0.021	0.021	0.000	0.000	0.000	0.000
275	A	282	CYS	0	-0.107	-0.021	56.590	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	283	GLN	0	0.028	0.006	59.764	0.004	0.004	0.000	0.000	0.000	0.000
277	A	284	THR	0	0.003	-0.017	59.731	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	285	PRO	0	0.027	0.000	62.855	0.004	0.004	0.000	0.000	0.000	0.000
279	A	286	MET	0	-0.033	0.002	60.136	0.001	0.001	0.000	0.000	0.000	0.000
280	A	287	GLY	0	0.028	0.016	61.682	0.001	0.001	0.000	0.000	0.000	0.000
281	A	288	ALA	0	-0.030	0.005	60.302	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	289	ILE	0	0.021	-0.005	54.359	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	290	ASN	0	-0.020	-0.017	52.827	0.006	0.006	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.040	-0.040	49.109	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	SER	0	0.005	0.005	45.728	0.001	0.001	0.000	0.000	0.000	0.000
286	A	293	MET	0	-0.021	0.011	44.863	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	294	PRO	0	0.005	-0.001	45.922	0.004	0.004	0.000	0.000	0.000	0.000
288	A	295	PHE	0	-0.020	-0.002	47.138	0.001	0.001	0.000	0.000	0.000	0.000
289	A	296	HIS	0	0.034	0.013	50.750	0.002	0.002	0.000	0.000	0.000	0.000
290	A	297	ASN	0	-0.007	-0.014	52.209	0.003	0.003	0.000	0.000	0.000	0.000
291	A	298	ILE	0	0.000	0.024	54.708	0.000	0.000	0.000	0.000	0.000	0.000
292	A	299	HIS	0	0.044	-0.004	57.550	0.001	0.001	0.000	0.000	0.000	0.000
293	A	300	PRO	0	-0.045	-0.016	59.974	0.000	0.000	0.000	0.000	0.000	0.000
294	A	301	LEU	0	-0.010	-0.001	61.546	0.001	0.001	0.000	0.000	0.000	0.000
295	A	302	THR	0	-0.019	-0.032	59.204	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	ILE	0	-0.009	0.004	62.533	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.075	0.031	61.663	0.002	0.002	0.000	0.000	0.000	0.000
298	A	305	GLU	-1	-0.889	-0.934	56.780	-0.032	-0.032	0.000	0.000	0.000	0.000
299	A	307	PRO	0	0.022	0.021	52.174	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.912	0.950	53.120	0.082	0.082	0.000	0.000	0.000	0.000
301	A	309	TYR	0	-0.012	0.012	53.818	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	310	VAL	0	0.003	-0.008	51.110	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	311	LYS	1	0.947	0.967	54.588	0.126	0.126	0.000	0.000	0.000	0.000
304	A	312	SER	0	0.015	0.020	49.439	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	313	ASN	0	0.035	0.013	49.937	0.013	0.013	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.880	0.921	39.755	0.237	0.237	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.009	-0.007	45.051	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	316	VAL	0	0.002	0.008	38.935	0.012	0.012	0.000	0.000	0.000	0.000
309	A	317	LEU	0	-0.007	0.012	38.430	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.033	0.014	33.394	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	THR	0	-0.034	-0.021	33.382	0.006	0.006	0.000	0.000	0.000	0.000
312	A	320	GLY	0	-0.012	0.005	29.292	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	LEU	0	-0.017	-0.006	23.699	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	322	ARG	1	0.839	0.874	27.427	0.604	0.604	0.000	0.000	0.000	0.000
315	A	323	ASN	0	-0.032	-0.037	26.181	-0.075	-0.075	0.000	0.000	0.000	0.000
316	A	324	SER	0	-0.055	-0.023	22.616	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	325	PRO	-1	-0.915	-0.947	23.514	-0.792	-0.792	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)