FMO DATABASE

FMODB ID: LGKM9

Calculation Name: 6D8B-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: 6D8B

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2I7

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4010294.182217
FMO2-HF: Nuclear repulsion	3887923.596295
FMO2-HF: Total energy	-122370.585922
FMO2-MP2: Total energy	-122722.550225

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:ASP)

Summations of interaction energy for fragment #1(A:1: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.
-2.802	-0.943	-0.02	-0.924	-0.914	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.041

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	ILE	0	0.046	0.034	3.869	-0.828	1.031	-0.020	-0.924	-0.914	0.001
4	A	4	CYS	0	-0.030	-0.022	7.153	-0.548	-0.548	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.024	0.013	10.030	0.344	0.344	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.029	0.012	13.749	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.073	-0.037	16.652	0.134	0.134	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.004	-0.004	19.933	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.060	0.034	22.268	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.007	-0.011	24.482	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.033	0.021	27.253	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.031	-0.019	28.886	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.037	0.036	31.995	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.034	-0.015	32.583	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.854	0.931	35.198	0.413	0.413	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.019	0.013	35.995	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.042	-0.028	38.731	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.008	-0.022	35.875	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.001	-0.013	39.358	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.013	0.010	37.179	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.875	-0.906	34.436	-0.401	-0.401	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.915	0.939	39.215	0.292	0.292	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.010	39.144	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.025	0.013	34.006	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.847	-0.931	31.714	-0.489	-0.489	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.005	0.004	31.047	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.001	-0.003	26.950	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.007	0.001	30.289	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.023	0.008	33.494	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.004	0.017	37.016	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.692	-0.800	40.476	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.001	-0.012	44.062	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.079	-0.040	46.363	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.740	-0.842	49.586	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.779	0.840	47.158	0.204	0.204	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.052	-0.022	51.442	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.015	-0.005	54.112	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.048	0.027	55.723	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.039	-0.004	59.157	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.903	60.311	0.111	0.111	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.008	0.019	63.689	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.033	-0.001	59.664	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.037	0.015	63.812	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.875	0.939	59.711	0.081	0.081	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.006	-0.007	64.801	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.844	0.931	63.803	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.847	0.912	68.917	0.044	0.044	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.020	0.004	70.464	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.019	-0.010	72.815	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.819	-0.887	74.379	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.012	0.005	76.033	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.016	0.014	78.026	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.037	-0.003	79.470	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.132	-0.034	82.488	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.024	0.014	81.865	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.038	0.003	78.249	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.021	-0.001	82.027	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.040	0.022	85.268	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.057	-0.038	82.710	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.010	0.011	85.158	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.021	0.000	88.490	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.084	0.036	90.148	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.031	-0.005	89.272	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.027	-0.009	90.468	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.010	0.007	86.382	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.746	-0.832	87.297	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.035	-0.017	83.217	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.014	-0.018	80.207	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.031	0.008	84.671	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.812	-0.894	85.688	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.009	0.022	78.231	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.020	-0.006	78.545	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.055	-0.030	74.772	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.784	-0.872	70.064	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.051	-0.026	67.794	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.008	0.008	71.446	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.015	-0.013	70.841	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.754	-0.868	73.941	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.759	0.840	71.403	0.075	0.075	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.928	0.960	73.281	0.087	0.087	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.869	-0.949	78.109	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.003	0.025	80.450	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.040	-0.026	82.010	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.812	-0.914	84.469	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.063	-0.026	86.810	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	CYS	0	-0.033	0.005	90.362	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.069	0.037	93.191	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.018	0.012	93.768	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.059	-0.006	92.863	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.911	0.976	88.059	0.051	0.051	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.078	0.044	87.504	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.006	-0.011	88.860	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.020	-0.022	85.219	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.812	-0.897	83.696	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.720	-0.850	77.473	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.010	0.013	79.874	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.014	0.015	80.951	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.796	0.874	79.040	0.060	0.060	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.044	-0.032	75.730	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.030	0.017	77.018	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.001	-0.008	78.961	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.728	0.862	73.995	0.064	0.064	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.940	-0.951	74.164	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.025	-0.023	75.158	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.039	0.021	75.888	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.001	-0.004	76.874	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.039	-0.023	79.929	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.830	-0.895	83.677	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.719	0.836	86.501	0.040	0.040	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.860	-0.917	90.123	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.006	0.013	93.301	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.020	-0.013	95.726	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.006	-0.005	98.790	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.073	-0.034	100.926	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.029	0.016	103.857	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.012	-0.035	103.229	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.019	0.017	110.018	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.013	0.004	113.610	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.001	0.007	108.538	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.894	0.965	110.861	0.030	0.030	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.007	-0.011	106.240	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.027	0.005	105.216	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.017	0.020	105.455	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.017	-0.012	102.544	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.018	-0.016	98.915	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.013	0.000	100.621	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.006	0.006	96.377	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.961	0.977	96.397	0.050	0.050	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.796	0.841	93.315	0.041	0.041	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.006	0.014	97.274	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.028	0.023	100.272	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.028	-0.020	100.467	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.040	0.024	98.466	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.030	-0.005	98.660	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.009	-0.006	92.226	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.033	0.010	93.844	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.753	-0.833	91.273	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.072	-0.025	94.933	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.866	0.926	97.616	0.029	0.029	0.000	0.000	0.000	0.000
140	A	142	TRP	0	-0.046	-0.023	101.381	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.030	-0.005	103.279	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.016	-0.013	106.335	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.073	0.010	109.497	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.061	-0.031	113.307	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.001	-0.012	115.387	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.847	-0.924	115.596	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.011	-0.005	115.585	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.003	0.016	117.053	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.004	-0.006	116.226	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.007	0.015	108.075	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.016	-0.001	113.289	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.012	-0.004	109.409	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.053	-0.012	108.718	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.035	0.016	107.346	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.870	0.938	104.337	0.024	0.024	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.041	0.002	102.104	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.035	0.026	94.249	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.844	0.918	96.989	0.020	0.020	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.003	-0.009	89.795	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	THR	0	0.013	0.002	94.289	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.797	0.892	86.943	0.028	0.028	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.961	0.964	86.715	0.016	0.016	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.019	0.014	83.965	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.008	0.000	84.108	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.016	0.024	86.502	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.008	-0.007	84.352	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.006	-0.003	88.803	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.032	-0.002	90.226	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	TRP	0	-0.002	0.004	93.183	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.042	0.001	95.173	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.054	-0.002	97.348	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	HIS	0	0.007	0.010	99.090	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.049	0.026	98.051	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.003	-0.012	101.915	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.045	0.010	103.734	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.038	0.021	105.441	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.071	0.025	108.647	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.026	0.032	110.793	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.848	-0.947	109.334	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	182	GLN	0	-0.027	-0.020	107.259	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.039	-0.021	109.714	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.932	0.980	112.488	0.035	0.035	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.039	-0.012	106.869	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	TYR	0	0.027	0.010	104.987	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.061	0.053	111.329	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.029	-0.031	113.404	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.001	0.001	114.755	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	ASN	0	0.000	-0.009	110.135	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.796	0.916	107.636	0.030	0.030	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.004	-0.009	105.187	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.027	-0.009	101.574	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.029	-0.009	102.196	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.016	-0.007	97.304	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.039	0.025	98.277	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.050	-0.028	93.820	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.011	-0.018	95.987	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.054	-0.022	88.881	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.006	0.000	91.950	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.036	0.016	94.379	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	GLN	0	-0.017	-0.020	93.140	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.004	0.003	98.246	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.020	0.010	95.637	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.043	0.022	101.076	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.021	0.001	101.770	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.011	-0.017	100.775	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.057	-0.027	102.679	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.004	-0.004	104.724	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.000	0.002	103.477	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.840	0.922	98.209	0.043	0.043	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.050	0.032	95.790	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.006	0.009	97.776	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.008	0.001	93.140	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	ASN	0	-0.008	-0.019	92.418	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.029	0.023	95.923	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.002	0.000	98.641	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	SER	0	0.027	0.014	98.782	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.033	-0.002	100.797	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.825	0.884	95.174	0.048	0.048	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.016	0.014	95.920	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.835	-0.889	93.969	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.049	0.016	91.562	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	HIS	1	0.788	0.884	92.124	0.040	0.040	0.000	0.000	0.000	0.000
223	A	225	TRP	0	0.000	-0.005	84.582	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.009	0.009	89.973	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ILE	0	0.018	0.011	84.428	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.016	0.002	88.827	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.032	0.006	87.292	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.038	0.006	87.609	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.016	0.014	90.789	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.740	-0.825	93.718	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.091	-0.070	95.405	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.016	0.018	95.508	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.007	-0.002	98.438	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	PHE	0	0.009	0.013	97.250	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.004	-0.011	102.725	0.001	0.001	0.000	0.000	0.000	0.000
236	A	238	PHE	0	0.023	-0.004	104.867	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.060	0.034	106.905	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.046	0.025	107.801	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.022	-0.020	104.565	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	PHE	0	0.001	0.012	100.334	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.061	-0.017	96.718	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.032	0.013	99.509	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.021	0.001	95.817	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.877	-0.927	97.315	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.818	0.878	91.573	0.035	0.035	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.011	0.013	92.210	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.009	-0.007	87.307	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	PHE	0	-0.023	-0.007	86.233	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.016	0.003	80.685	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.825	0.914	80.142	0.038	0.038	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.030	-0.022	77.172	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.908	0.964	71.840	0.038	0.038	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.016	-0.006	72.287	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.024	0.005	66.480	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.035	0.018	70.864	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ILE	0	-0.034	-0.020	67.942	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	GLN	0	-0.034	-0.023	70.761	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.001	-0.006	68.481	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.002	0.013	70.083	0.003	0.003	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.043	0.009	65.917	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	GLN	0	0.076	0.029	67.739	0.003	0.003	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.021	0.017	67.808	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.811	-0.908	63.139	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.028	0.024	65.356	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ASN	0	-0.040	-0.016	60.419	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.849	-0.927	59.094	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.023	-0.003	58.872	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.781	-0.878	59.648	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	272	CYS	0	-0.083	0.004	58.449	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	TYR	0	0.007	-0.013	61.280	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	274	HIS	0	0.031	-0.003	61.210	0.003	0.003	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.006	0.010	65.181	0.001	0.001	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.036	0.006	65.130	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.019	-0.006	62.890	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	278	THR	0	0.011	-0.010	59.940	0.006	0.006	0.000	0.000	0.000	0.000
276	A	279	ILE	0	-0.019	-0.012	55.882	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	280	ILE	0	-0.015	-0.012	54.319	0.004	0.004	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.025	-0.048	51.182	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	282	ASN	0	0.013	0.009	48.516	0.009	0.009	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.009	0.012	46.413	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.000	0.005	47.885	0.008	0.008	0.000	0.000	0.000	0.000
282	A	285	PHE	0	-0.027	-0.025	48.063	0.008	0.008	0.000	0.000	0.000	0.000
283	A	286	GLN	0	0.029	0.011	52.135	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	287	ASN	0	-0.053	-0.040	53.883	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.023	0.003	55.552	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.813	-0.923	58.530	-0.104	-0.104	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.035	-0.011	61.218	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.903	0.947	62.602	0.092	0.092	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.001	0.011	61.551	0.003	0.003	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.002	-0.003	63.612	0.003	0.003	0.000	0.000	0.000	0.000
291	A	294	GLY	0	0.043	0.005	63.459	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.810	0.891	59.297	0.066	0.066	0.000	0.000	0.000	0.000
293	A	297	PRO	0	0.039	0.029	53.525	0.003	0.003	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.931	0.958	53.871	0.100	0.100	0.000	0.000	0.000	0.000
295	A	299	TYR	0	0.009	0.015	55.418	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.029	-0.006	52.103	0.003	0.003	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.981	0.987	55.447	0.139	0.139	0.000	0.000	0.000	0.000
298	A	302	GLN	0	0.014	0.006	50.232	0.002	0.002	0.000	0.000	0.000	0.000
299	A	303	ARG	1	1.028	1.019	48.620	0.212	0.212	0.000	0.000	0.000	0.000
300	A	304	SER	0	-0.075	-0.067	46.130	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.050	-0.028	45.410	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.002	0.016	40.407	0.006	0.006	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.023	0.016	39.318	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	308	ALA	0	0.022	0.004	34.437	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	309	THR	0	-0.025	-0.026	34.900	0.013	0.013	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.006	0.011	30.781	0.003	0.003	0.000	0.000	0.000	0.000
307	A	311	MET	0	0.005	0.015	24.041	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	312	LYS	1	0.903	0.948	27.872	0.561	0.561	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.003	-0.006	26.882	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	314	VAL	0	-0.050	-0.043	23.260	0.046	0.046	0.000	0.000	0.000	0.000
311	A	315	PRO	0	-0.017	0.003	23.773	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	316	GLU	-2	-1.890	-1.933	19.290	-2.570	-2.570	0.000	0.000	0.000	0.000

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