FMO DATABASE

FMODB ID: K81Y3

Calculation Name: 1EI9-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: 1EI9

Chain ID: A

ChEMBL ID:

UniProt ID: P45478

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4047420.449237
FMO2-HF: Nuclear repulsion	3936182.335276
FMO2-HF: Total energy	-111238.11396
FMO2-MP2: Total energy	-111558.739494

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:28:ASP)

Summations of interaction energy for fragment #1(A:28: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.
-3.134	0.079999999999995	2.711	-2.32	-3.607	-0.009

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.045

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	30	PRO	0	0.003	0.005	2.053	-1.979	0.435	2.708	-2.065	-3.058	-0.009
4	A	31	ALA	0	-0.009	0.021	3.357	1.312	1.810	0.004	-0.181	-0.321	0.000
5	A	32	PRO	0	0.021	0.016	4.279	2.059	2.361	-0.001	-0.074	-0.228	0.000
6	A	33	LEU	0	0.046	0.018	7.268	0.848	0.848	0.000	0.000	0.000	0.000
7	A	34	PRO	0	-0.043	-0.016	9.211	0.475	0.475	0.000	0.000	0.000	0.000
8	A	35	LEU	0	-0.018	0.002	11.986	0.289	0.289	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.007	0.001	15.605	0.134	0.134	0.000	0.000	0.000	0.000
10	A	37	ILE	0	0.007	-0.004	18.879	0.028	0.028	0.000	0.000	0.000	0.000
11	A	38	TRP	0	0.012	-0.004	21.966	0.083	0.083	0.000	0.000	0.000	0.000
12	A	39	HIS	1	0.819	0.904	25.652	0.630	0.630	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.048	0.022	28.264	0.030	0.030	0.000	0.000	0.000	0.000
14	A	41	MET	0	-0.050	-0.020	31.741	0.013	0.013	0.000	0.000	0.000	0.000
15	A	42	GLY	0	-0.023	-0.013	35.212	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.822	-0.881	29.901	-0.733	-0.733	0.000	0.000	0.000	0.000
17	A	44	SER	0	-0.033	-0.034	30.352	0.008	0.008	0.000	0.000	0.000	0.000
18	A	45	CYS	0	-0.017	0.000	24.967	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	47	ASN	0	0.053	0.035	26.467	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	48	PRO	0	-0.008	-0.022	26.705	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	49	LEU	0	0.000	-0.002	27.366	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	50	SER	0	-0.040	-0.026	28.554	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	51	MET	0	0.023	0.015	24.472	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	52	GLY	0	-0.025	-0.007	23.208	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	53	ALA	0	0.019	0.013	22.727	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	54	ILE	0	0.022	0.012	21.205	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	55	LYS	1	0.852	0.924	17.065	1.578	1.578	0.000	0.000	0.000	0.000
28	A	56	LYS	1	0.815	0.882	17.930	1.333	1.333	0.000	0.000	0.000	0.000
29	A	57	MET	0	-0.033	0.000	18.736	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	58	VAL	0	0.037	0.014	14.738	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	59	GLU	-1	-0.781	-0.873	13.887	-2.285	-2.285	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.882	0.942	14.063	1.418	1.418	0.000	0.000	0.000	0.000
33	A	61	LYS	1	0.893	0.961	15.175	1.857	1.857	0.000	0.000	0.000	0.000
34	A	62	ILE	0	0.067	0.057	9.773	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	63	PRO	0	-0.007	-0.004	8.770	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	64	GLY	0	-0.001	-0.013	7.117	-1.670	-1.670	0.000	0.000	0.000	0.000
37	A	65	ILE	0	-0.027	0.007	8.108	-0.279	-0.279	0.000	0.000	0.000	0.000
38	A	66	HIS	0	-0.039	-0.029	9.968	0.622	0.622	0.000	0.000	0.000	0.000
39	A	67	VAL	0	0.013	0.005	12.031	0.159	0.159	0.000	0.000	0.000	0.000
40	A	68	LEU	0	-0.024	-0.006	15.559	0.210	0.210	0.000	0.000	0.000	0.000
41	A	69	SER	0	-0.022	-0.036	18.241	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	70	LEU	0	-0.015	-0.016	21.873	0.080	0.080	0.000	0.000	0.000	0.000
43	A	71	GLU	-1	-0.900	-0.960	24.353	-0.523	-0.523	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.064	-0.035	27.211	0.033	0.033	0.000	0.000	0.000	0.000
45	A	73	GLY	0	0.028	0.004	29.987	0.030	0.030	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.911	0.953	30.165	0.190	0.190	0.000	0.000	0.000	0.000
47	A	75	THR	0	0.009	0.005	31.736	0.001	0.001	0.000	0.000	0.000	0.000
48	A	76	LEU	0	0.081	0.043	31.463	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	77	ARG	1	0.908	0.962	32.654	0.289	0.289	0.000	0.000	0.000	0.000
50	A	78	GLU	-1	-0.858	-0.917	34.309	-0.296	-0.296	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.735	-0.837	30.022	-0.605	-0.605	0.000	0.000	0.000	0.000
52	A	80	VAL	0	0.017	0.015	32.752	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.909	-0.949	35.280	-0.291	-0.291	0.000	0.000	0.000	0.000
54	A	82	ASN	0	0.024	-0.024	34.046	0.031	0.031	0.000	0.000	0.000	0.000
55	A	83	SER	0	-0.069	-0.040	34.129	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	84	PHE	0	0.024	0.003	35.546	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	85	PHE	0	-0.009	-0.014	39.258	0.014	0.014	0.000	0.000	0.000	0.000
58	A	86	LEU	0	-0.031	0.016	34.310	0.021	0.021	0.000	0.000	0.000	0.000
59	A	87	ASN	0	0.035	0.032	37.043	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	88	VAL	0	0.047	0.016	33.571	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	89	ASN	0	0.004	-0.005	33.555	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	90	SER	0	0.004	0.008	33.577	0.012	0.012	0.000	0.000	0.000	0.000
63	A	91	GLN	0	-0.046	-0.017	31.399	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	92	VAL	0	0.016	0.001	28.681	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	93	THR	0	-0.021	-0.015	28.312	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	94	THR	0	-0.024	-0.018	28.556	0.019	0.019	0.000	0.000	0.000	0.000
67	A	95	VAL	0	0.019	0.006	24.229	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	96	CYS	0	-0.065	-0.022	24.158	0.001	0.001	0.000	0.000	0.000	0.000
69	A	97	GLN	0	-0.005	-0.009	23.784	0.035	0.035	0.000	0.000	0.000	0.000
70	A	98	ILE	0	-0.023	-0.003	21.743	0.052	0.052	0.000	0.000	0.000	0.000
71	A	99	LEU	0	0.019	0.007	19.324	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	100	ALA	0	-0.004	-0.011	18.911	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	101	LYS	1	0.849	0.931	20.347	0.279	0.279	0.000	0.000	0.000	0.000
74	A	102	ASP	-1	-0.786	-0.869	14.614	-1.005	-1.005	0.000	0.000	0.000	0.000
75	A	103	PRO	0	-0.001	-0.018	13.322	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.870	0.934	10.156	1.921	1.921	0.000	0.000	0.000	0.000
77	A	105	LEU	0	0.013	0.014	10.860	-0.424	-0.424	0.000	0.000	0.000	0.000
78	A	106	GLN	0	-0.042	-0.028	12.948	0.042	0.042	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.029	-0.016	8.709	0.367	0.367	0.000	0.000	0.000	0.000
80	A	108	GLY	0	-0.017	0.002	11.349	-0.117	-0.117	0.000	0.000	0.000	0.000
81	A	109	TYR	0	-0.011	-0.009	12.118	-0.338	-0.338	0.000	0.000	0.000	0.000
82	A	110	ASN	0	0.063	0.037	13.727	0.527	0.527	0.000	0.000	0.000	0.000
83	A	111	ALA	0	0.016	0.000	16.452	0.033	0.033	0.000	0.000	0.000	0.000
84	A	112	MET	0	0.004	0.008	19.903	0.001	0.001	0.000	0.000	0.000	0.000
85	A	113	GLY	0	-0.009	0.002	22.399	0.040	0.040	0.000	0.000	0.000	0.000
86	A	114	PHE	0	0.050	0.009	23.879	0.013	0.013	0.000	0.000	0.000	0.000
87	A	115	SER	0	0.030	0.011	28.658	0.061	0.061	0.000	0.000	0.000	0.000
88	A	116	GLN	0	0.027	0.029	31.399	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	117	GLY	0	0.038	0.027	28.623	0.013	0.013	0.000	0.000	0.000	0.000
90	A	118	GLY	0	0.003	-0.003	27.813	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	119	GLN	0	0.010	-0.001	28.630	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	120	PHE	0	-0.002	-0.005	29.311	0.032	0.032	0.000	0.000	0.000	0.000
93	A	121	LEU	0	0.032	0.011	22.986	0.023	0.023	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.824	0.897	25.646	0.498	0.498	0.000	0.000	0.000	0.000
95	A	123	ALA	0	-0.023	-0.007	27.854	0.035	0.035	0.000	0.000	0.000	0.000
96	A	124	VAL	0	0.007	-0.010	23.445	0.045	0.045	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.002	0.004	23.895	0.035	0.035	0.000	0.000	0.000	0.000
98	A	126	GLN	0	-0.069	-0.032	24.873	0.017	0.017	0.000	0.000	0.000	0.000
99	A	127	ARG	1	0.812	0.878	27.936	0.383	0.383	0.000	0.000	0.000	0.000
100	A	129	PRO	0	0.002	0.009	22.500	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	130	SER	0	-0.035	-0.010	19.553	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	131	PRO	0	0.039	0.020	16.373	0.055	0.055	0.000	0.000	0.000	0.000
103	A	132	PRO	0	-0.011	0.006	14.946	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	133	MET	0	-0.018	0.006	16.248	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.024	-0.014	13.620	0.137	0.137	0.000	0.000	0.000	0.000
106	A	135	ASN	0	-0.018	-0.018	16.596	0.337	0.337	0.000	0.000	0.000	0.000
107	A	136	LEU	0	0.007	0.003	19.039	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	137	ILE	0	-0.010	-0.004	19.344	0.062	0.062	0.000	0.000	0.000	0.000
109	A	138	SER	0	-0.002	0.008	23.499	0.039	0.039	0.000	0.000	0.000	0.000
110	A	139	VAL	0	0.011	-0.002	25.717	0.007	0.007	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.092	0.050	28.469	0.031	0.031	0.000	0.000	0.000	0.000
112	A	141	GLY	0	-0.027	-0.007	31.076	0.040	0.040	0.000	0.000	0.000	0.000
113	A	142	GLN	0	-0.015	-0.011	32.244	0.026	0.026	0.000	0.000	0.000	0.000
114	A	143	HIS	0	0.009	0.015	29.672	0.058	0.058	0.000	0.000	0.000	0.000
115	A	144	GLN	0	0.018	0.008	34.850	0.018	0.018	0.000	0.000	0.000	0.000
116	A	145	GLY	0	0.038	0.018	37.915	0.029	0.029	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.019	-0.002	39.687	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	147	PHE	0	-0.027	-0.023	42.418	0.019	0.019	0.000	0.000	0.000	0.000
119	A	148	GLY	0	0.058	0.017	46.061	0.009	0.009	0.000	0.000	0.000	0.000
120	A	149	LEU	0	-0.025	-0.011	45.855	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	150	PRO	0	0.018	0.011	42.798	0.002	0.002	0.000	0.000	0.000	0.000
122	A	151	ARG	1	0.822	0.882	42.840	0.415	0.415	0.000	0.000	0.000	0.000
123	A	152	CYS	0	-0.079	-0.009	47.314	0.018	0.018	0.000	0.000	0.000	0.000
124	A	153	PRO	0	0.070	0.036	48.627	0.003	0.003	0.000	0.000	0.000	0.000
125	A	154	GLY	0	0.026	0.014	50.299	0.013	0.013	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.936	-0.980	50.377	-0.283	-0.283	0.000	0.000	0.000	0.000
127	A	156	SER	0	-0.014	-0.015	54.032	0.007	0.007	0.000	0.000	0.000	0.000
128	A	157	SER	0	-0.002	-0.003	54.902	0.009	0.009	0.000	0.000	0.000	0.000
129	A	158	HIS	0	0.046	0.022	56.317	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	159	ILE	0	0.029	0.004	57.106	0.001	0.001	0.000	0.000	0.000	0.000
131	A	161	ASP	-1	-0.755	-0.863	53.150	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	162	PHE	0	-0.006	-0.003	54.645	0.002	0.002	0.000	0.000	0.000	0.000
133	A	163	ILE	0	0.017	0.024	52.045	0.003	0.003	0.000	0.000	0.000	0.000
134	A	164	ARG	1	0.780	0.893	48.910	0.280	0.280	0.000	0.000	0.000	0.000
135	A	165	LYS	1	0.862	0.918	51.673	0.219	0.219	0.000	0.000	0.000	0.000
136	A	166	THR	0	-0.051	-0.033	54.264	0.008	0.008	0.000	0.000	0.000	0.000
137	A	167	LEU	0	0.011	-0.002	49.978	0.006	0.006	0.000	0.000	0.000	0.000
138	A	168	ASN	0	0.018	0.016	50.707	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	169	ALA	0	-0.010	-0.001	51.709	0.001	0.001	0.000	0.000	0.000	0.000
140	A	170	GLY	0	0.002	0.003	52.182	0.007	0.007	0.000	0.000	0.000	0.000
141	A	171	ALA	0	0.002	-0.006	47.336	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	172	TYR	0	-0.013	-0.029	45.636	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	173	ASN	0	0.007	0.016	49.354	0.010	0.010	0.000	0.000	0.000	0.000
144	A	174	LYS	1	1.020	1.003	47.911	0.139	0.139	0.000	0.000	0.000	0.000
145	A	175	ALA	0	0.032	0.014	47.343	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	176	ILE	0	-0.058	-0.026	46.804	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	177	GLN	0	0.012	-0.025	43.569	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	178	GLU	-1	-0.956	-0.981	42.707	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	179	ARG	1	0.862	0.930	42.512	0.213	0.213	0.000	0.000	0.000	0.000
150	A	180	LEU	0	-0.012	0.005	42.555	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	181	VAL	0	0.042	0.030	36.448	0.001	0.001	0.000	0.000	0.000	0.000
152	A	182	GLN	0	0.025	-0.005	39.524	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	183	ALA	0	-0.011	0.000	41.446	0.002	0.002	0.000	0.000	0.000	0.000
154	A	184	GLU	-1	-0.801	-0.884	38.711	-0.311	-0.311	0.000	0.000	0.000	0.000
155	A	185	TYR	0	-0.028	-0.054	36.655	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	186	TRP	0	0.012	0.023	40.029	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	187	HIS	1	0.779	0.869	42.256	0.326	0.326	0.000	0.000	0.000	0.000
158	A	188	ASP	-1	-0.771	-0.889	44.717	-0.235	-0.235	0.000	0.000	0.000	0.000
159	A	189	PRO	0	0.001	0.010	47.526	0.004	0.004	0.000	0.000	0.000	0.000
160	A	190	ILE	0	-0.033	-0.001	48.962	0.009	0.009	0.000	0.000	0.000	0.000
161	A	191	ARG	1	0.924	0.957	52.340	0.181	0.181	0.000	0.000	0.000	0.000
162	A	192	GLU	-1	-0.723	-0.815	46.462	-0.258	-0.258	0.000	0.000	0.000	0.000
163	A	193	ASP	-1	-0.828	-0.920	48.439	-0.193	-0.193	0.000	0.000	0.000	0.000
164	A	194	ILE	0	-0.105	-0.048	50.090	0.006	0.006	0.000	0.000	0.000	0.000
165	A	195	TYR	0	0.016	0.010	40.807	0.001	0.001	0.000	0.000	0.000	0.000
166	A	196	ARG	1	0.804	0.884	45.044	0.227	0.227	0.000	0.000	0.000	0.000
167	A	197	ASN	0	-0.052	-0.028	45.333	0.001	0.001	0.000	0.000	0.000	0.000
168	A	198	HIS	0	-0.008	0.004	47.172	0.004	0.004	0.000	0.000	0.000	0.000
169	A	199	SER	0	-0.015	0.014	41.860	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	200	ILE	0	0.019	0.003	40.349	0.004	0.004	0.000	0.000	0.000	0.000
171	A	201	PHE	0	-0.017	0.006	33.107	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.001	0.020	36.713	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.000	0.001	38.271	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	204	ASP	-1	-0.851	-0.878	36.236	-0.260	-0.260	0.000	0.000	0.000	0.000
175	A	205	ILE	0	-0.030	-0.015	32.927	0.001	0.001	0.000	0.000	0.000	0.000
176	A	206	ASN	0	0.039	0.028	34.521	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	207	GLN	0	-0.051	-0.032	35.290	0.018	0.018	0.000	0.000	0.000	0.000
178	A	208	GLU	-1	-0.829	-0.921	38.839	-0.255	-0.255	0.000	0.000	0.000	0.000
179	A	209	ARG	1	0.821	0.903	41.491	0.237	0.237	0.000	0.000	0.000	0.000
180	A	210	GLY	0	0.019	0.017	42.482	0.013	0.013	0.000	0.000	0.000	0.000
181	A	211	VAL	0	-0.034	-0.025	36.993	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	212	ASN	0	0.074	0.061	34.336	0.024	0.024	0.000	0.000	0.000	0.000
183	A	213	GLU	-1	-0.892	-0.953	32.955	-0.172	-0.172	0.000	0.000	0.000	0.000
184	A	214	SER	0	-0.042	-0.032	30.185	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	215	TYR	0	-0.025	-0.042	29.534	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	216	LYS	1	0.882	0.935	30.020	0.267	0.267	0.000	0.000	0.000	0.000
187	A	217	LYS	1	0.951	0.968	25.298	0.200	0.200	0.000	0.000	0.000	0.000
188	A	218	ASN	0	-0.061	-0.041	25.413	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	219	LEU	0	0.031	0.022	24.730	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	220	MET	0	-0.028	-0.013	25.537	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	221	ALA	0	-0.019	0.008	21.947	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	222	LEU	0	0.017	0.019	20.809	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	223	LYS	1	0.851	0.933	17.089	0.912	0.912	0.000	0.000	0.000	0.000
194	A	224	LYS	1	0.909	0.941	20.258	1.153	1.153	0.000	0.000	0.000	0.000
195	A	225	PHE	0	-0.018	-0.003	22.034	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	226	VAL	0	0.008	0.004	22.405	0.056	0.056	0.000	0.000	0.000	0.000
197	A	227	MET	0	-0.023	-0.005	25.448	0.024	0.024	0.000	0.000	0.000	0.000
198	A	228	VAL	0	0.002	0.003	26.736	0.018	0.018	0.000	0.000	0.000	0.000
199	A	229	LYS	1	0.888	0.961	29.633	0.580	0.580	0.000	0.000	0.000	0.000
200	A	230	PHE	0	-0.008	-0.011	30.595	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	231	LEU	0	-0.014	-0.022	35.393	0.031	0.031	0.000	0.000	0.000	0.000
202	A	232	ASN	0	-0.004	0.005	38.353	0.008	0.008	0.000	0.000	0.000	0.000
203	A	233	ASP	-1	-0.782	-0.867	37.351	-0.513	-0.513	0.000	0.000	0.000	0.000
204	A	234	THR	0	-0.014	-0.008	39.966	0.030	0.030	0.000	0.000	0.000	0.000
205	A	235	ILE	0	-0.055	-0.035	39.225	0.023	0.023	0.000	0.000	0.000	0.000
206	A	236	VAL	0	-0.037	-0.019	37.056	0.014	0.014	0.000	0.000	0.000	0.000
207	A	237	ASP	-1	-0.774	-0.827	40.501	-0.328	-0.328	0.000	0.000	0.000	0.000
208	A	238	PRO	0	0.015	0.007	42.248	0.008	0.008	0.000	0.000	0.000	0.000
209	A	239	VAL	0	0.112	0.025	39.251	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.830	-0.911	38.013	-0.435	-0.435	0.000	0.000	0.000	0.000
211	A	241	SER	0	-0.037	-0.021	37.716	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	242	GLU	-1	-0.827	-0.934	33.772	-0.619	-0.619	0.000	0.000	0.000	0.000
213	A	243	TRP	0	-0.062	-0.055	32.003	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	244	PHE	0	-0.022	-0.026	31.778	0.011	0.011	0.000	0.000	0.000	0.000
215	A	245	GLY	0	0.033	0.032	35.817	0.025	0.025	0.000	0.000	0.000	0.000
216	A	246	PHE	0	-0.055	-0.055	39.429	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	247	TYR	0	-0.004	-0.030	42.536	0.009	0.009	0.000	0.000	0.000	0.000
218	A	248	ARG	1	0.848	0.931	46.321	0.267	0.267	0.000	0.000	0.000	0.000
219	A	249	SER	0	-0.009	-0.029	48.345	0.010	0.010	0.000	0.000	0.000	0.000
220	A	250	GLY	0	0.032	0.016	49.911	0.007	0.007	0.000	0.000	0.000	0.000
221	A	251	GLN	0	-0.067	-0.049	49.812	0.009	0.009	0.000	0.000	0.000	0.000
222	A	252	ALA	0	0.018	0.005	50.018	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	253	LYS	1	0.901	0.953	51.020	0.243	0.243	0.000	0.000	0.000	0.000
224	A	254	GLU	-1	-0.837	-0.908	49.307	-0.262	-0.262	0.000	0.000	0.000	0.000
225	A	255	THR	0	-0.028	-0.028	44.000	0.012	0.012	0.000	0.000	0.000	0.000
226	A	256	ILE	0	-0.013	0.002	43.529	0.011	0.011	0.000	0.000	0.000	0.000
227	A	257	PRO	0	0.040	0.024	39.626	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	258	LEU	0	0.038	0.018	34.375	0.019	0.019	0.000	0.000	0.000	0.000
229	A	259	GLN	0	-0.010	-0.011	35.169	0.032	0.032	0.000	0.000	0.000	0.000
230	A	260	GLU	-1	-0.896	-0.949	39.581	-0.292	-0.292	0.000	0.000	0.000	0.000
231	A	261	SER	0	-0.043	-0.021	40.076	0.020	0.020	0.000	0.000	0.000	0.000
232	A	262	THR	0	0.024	-0.013	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	263	LEU	0	-0.010	0.011	36.408	0.010	0.010	0.000	0.000	0.000	0.000
234	A	264	TYR	0	-0.008	-0.023	34.974	0.012	0.012	0.000	0.000	0.000	0.000
235	A	265	THR	0	-0.003	-0.007	38.607	0.009	0.009	0.000	0.000	0.000	0.000
236	A	266	GLN	0	0.003	-0.008	41.350	0.005	0.005	0.000	0.000	0.000	0.000
237	A	267	ASP	-1	-0.785	-0.885	34.950	-0.340	-0.340	0.000	0.000	0.000	0.000
238	A	268	ARG	1	0.877	0.947	36.007	0.245	0.245	0.000	0.000	0.000	0.000
239	A	269	LEU	0	0.017	0.005	32.050	0.014	0.014	0.000	0.000	0.000	0.000
240	A	270	GLY	0	-0.005	-0.008	31.430	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	271	LEU	0	-0.005	0.007	31.318	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	272	LYS	1	0.903	0.951	32.770	0.269	0.269	0.000	0.000	0.000	0.000
243	A	273	ALA	0	-0.036	-0.022	31.398	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	274	MET	0	0.012	0.011	27.457	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	275	ASP	-1	-0.802	-0.874	28.765	-0.564	-0.564	0.000	0.000	0.000	0.000
246	A	276	LYS	1	0.886	0.944	30.524	0.387	0.387	0.000	0.000	0.000	0.000
247	A	277	ALA	0	-0.040	-0.013	26.768	0.023	0.023	0.000	0.000	0.000	0.000
248	A	278	GLY	0	0.033	0.033	26.362	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	279	GLN	0	-0.044	-0.034	23.774	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	280	LEU	0	-0.041	-0.007	25.162	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	281	VAL	0	-0.005	-0.007	24.137	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	282	PHE	0	0.009	0.012	27.396	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	283	LEU	0	-0.011	-0.005	25.112	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	284	ALA	0	0.000	-0.005	29.808	0.035	0.035	0.000	0.000	0.000	0.000
255	A	285	LEU	0	-0.038	-0.012	30.324	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	286	GLU	-1	-0.904	-0.943	33.488	-0.523	-0.523	0.000	0.000	0.000	0.000
257	A	287	GLY	0	-0.002	-0.003	35.483	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	288	ASP	-1	-0.760	-0.857	37.240	-0.456	-0.456	0.000	0.000	0.000	0.000
259	A	289	HIS	1	0.777	0.859	35.021	0.535	0.535	0.000	0.000	0.000	0.000
260	A	290	LEU	0	-0.079	-0.044	30.712	0.001	0.001	0.000	0.000	0.000	0.000
261	A	291	GLN	0	0.006	0.028	32.083	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	292	LEU	0	0.003	0.004	26.657	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	293	SER	0	0.006	-0.002	29.561	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	294	GLU	-1	-0.827	-0.913	24.898	-1.211	-1.211	0.000	0.000	0.000	0.000
265	A	295	GLU	-1	-0.902	-0.941	24.960	-1.106	-1.106	0.000	0.000	0.000	0.000
266	A	296	TRP	0	-0.007	-0.008	25.797	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	297	PHE	0	0.065	0.017	20.055	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	298	TYR	0	-0.042	-0.070	20.406	-0.205	-0.205	0.000	0.000	0.000	0.000
269	A	299	ALA	0	0.022	0.015	21.071	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	300	HIS	1	0.803	0.898	23.353	1.132	1.132	0.000	0.000	0.000	0.000
271	A	301	ILE	0	-0.026	-0.007	20.635	0.031	0.031	0.000	0.000	0.000	0.000
272	A	302	ILE	0	0.025	0.021	15.719	-0.075	-0.075	0.000	0.000	0.000	0.000
273	A	303	PRO	0	0.060	0.021	16.178	-0.244	-0.244	0.000	0.000	0.000	0.000
274	A	304	PHE	0	-0.049	-0.016	16.964	0.050	0.050	0.000	0.000	0.000	0.000
275	A	305	LEU	0	-0.092	-0.051	15.019	0.119	0.119	0.000	0.000	0.000	0.000
276	A	306	GLU	-2	-1.870	-1.916	10.813	-8.346	-8.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)