FMO DATABASE

FMODB ID: 2RGJR

Calculation Name: 4LKI-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: 4LKI

Chain ID: A

ChEMBL ID:

UniProt ID: V5IRV5

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	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3987326.887461
FMO2-HF: Nuclear repulsion	3865535.394798
FMO2-HF: Total energy	-121791.492663
FMO2-MP2: Total energy	-122140.571243

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:3:ILE)

Summations of interaction energy for fragment #1(A:3:ILE)

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.
13.82	16.99	0.2	-1.505	-1.865	-0.008

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.919

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	5	LEU	0	0.035	0.017	2.987	-1.939	1.221	0.201	-1.503	-1.859	-0.008
4	A	6	GLY	0	0.046	0.023	5.260	1.067	1.077	-0.001	-0.002	-0.006	0.000
5	A	7	HIS	0	-0.070	-0.032	9.069	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.009	-0.004	12.241	0.039	0.039	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.050	0.028	15.048	0.147	0.147	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.003	-0.002	18.094	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.042	0.028	21.410	0.078	0.078	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.049	-0.023	23.951	0.414	0.414	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.060	0.041	25.389	-0.219	-0.219	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.022	-0.014	26.080	0.583	0.583	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.869	0.940	28.186	9.843	9.843	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.016	0.009	28.471	0.298	0.298	0.000	0.000	0.000	0.000
15	A	17	ASN	0	-0.040	-0.030	31.293	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.033	0.008	28.348	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.006	-0.011	31.783	0.242	0.242	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.003	-0.001	29.922	0.194	0.194	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.910	-0.932	27.959	-11.210	-11.210	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.921	0.943	32.026	8.301	8.301	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.030	0.025	32.457	0.083	0.083	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.006	0.006	26.138	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.869	-0.950	25.764	-10.961	-10.961	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.026	-0.015	23.656	-0.501	-0.501	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.002	-0.003	19.379	0.400	0.400	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.003	-0.003	22.849	0.512	0.512	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.016	0.009	25.758	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.007	0.022	29.074	0.158	0.158	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.699	-0.808	32.276	-7.963	-7.963	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.013	-0.004	35.934	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.087	-0.046	37.761	0.179	0.179	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.744	-0.824	41.303	-7.242	-7.242	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.800	0.852	39.505	7.612	7.612	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.047	-0.035	43.414	0.129	0.129	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.025	-0.006	46.103	0.030	0.030	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.034	0.018	48.552	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.023	0.001	51.025	0.080	0.080	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.868	0.897	52.300	5.803	5.803	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.002	0.022	55.248	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.073	-0.016	51.007	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.020	0.014	54.978	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.921	0.970	50.141	6.039	6.039	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.001	0.002	55.729	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.832	0.930	54.452	5.644	5.644	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.857	0.915	59.754	4.850	4.850	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.011	-0.001	61.550	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.010	-0.007	63.768	0.058	0.058	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.817	-0.887	65.726	-4.730	-4.730	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.005	0.001	67.318	0.061	0.061	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.017	0.018	69.533	0.073	0.073	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.042	-0.001	71.112	0.031	0.031	0.000	0.000	0.000	0.000
52	A	54	CYS	0	-0.135	-0.041	74.031	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.026	0.014	73.278	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.040	0.001	69.309	0.039	0.039	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.025	-0.001	73.141	0.020	0.020	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.035	0.019	76.365	0.057	0.057	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.051	-0.034	73.651	0.055	0.055	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.008	0.011	75.892	0.032	0.032	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.028	0.005	79.359	0.038	0.038	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.087	0.038	81.214	0.055	0.055	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.045	-0.012	80.488	0.067	0.067	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.028	-0.004	81.713	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.022	-0.011	77.801	0.035	0.035	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.743	-0.829	78.491	-3.803	-3.803	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.023	-0.017	76.421	0.045	0.045	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.016	-0.011	71.255	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.037	0.005	75.681	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.806	-0.889	76.615	-3.932	-3.932	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.032	0.032	69.079	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.018	-0.002	69.196	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.036	-0.024	65.736	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.784	-0.869	60.828	-4.978	-4.978	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.048	-0.029	58.789	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.009	0.013	62.360	0.053	0.053	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.013	-0.017	62.040	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.764	-0.879	65.162	-4.541	-4.541	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.765	0.843	63.137	4.752	4.752	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.918	0.952	66.816	4.659	4.659	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.850	-0.938	70.101	-4.458	-4.458	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.007	0.029	72.298	0.060	0.060	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.030	-0.015	73.771	0.013	0.013	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.805	-0.910	75.803	-4.191	-4.191	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.045	-0.028	78.279	0.046	0.046	0.000	0.000	0.000	0.000
84	A	87	CYS	0	-0.054	0.014	81.887	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	88	TYR	0	0.069	0.035	84.813	0.025	0.025	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.019	0.015	85.399	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.049	-0.003	84.537	0.055	0.055	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.870	0.943	78.019	3.998	3.998	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.049	0.033	78.717	0.046	0.046	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.025	0.010	79.653	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.006	-0.002	76.469	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.788	-0.884	74.948	-4.219	-4.219	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.749	-0.865	68.866	-4.582	-4.582	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.005	0.010	70.905	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.015	0.014	71.908	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.804	0.871	70.147	4.307	4.307	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.047	-0.029	66.830	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	101	ILE	0	0.007	0.005	67.896	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.006	0.002	69.796	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.729	0.857	65.032	4.674	4.674	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.922	-0.949	63.828	-4.959	-4.959	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.016	-0.006	65.829	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.040	0.024	66.548	0.035	0.035	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.008	-0.004	67.551	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.063	-0.033	70.579	0.011	0.011	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.816	-0.890	74.292	-4.030	-4.030	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.727	0.836	77.109	3.970	3.970	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.846	-0.912	80.795	-3.773	-3.773	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.005	0.002	83.827	0.011	0.011	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.049	-0.024	86.776	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.024	0.021	88.969	0.026	0.026	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.042	-0.029	91.104	0.041	0.041	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.069	0.043	94.345	0.014	0.014	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.001	-0.020	94.665	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.009	-0.008	100.231	0.009	0.009	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.020	0.024	103.937	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.018	-0.012	99.634	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.899	0.964	101.321	3.089	3.089	0.000	0.000	0.000	0.000
119	A	122	THR	0	0.030	0.004	97.285	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	123	ASN	0	0.010	-0.004	96.384	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.027	0.035	96.578	0.015	0.015	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.010	-0.009	93.703	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	126	THR	0	0.007	-0.012	90.657	0.024	0.024	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.012	-0.012	92.244	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.014	0.008	88.283	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.923	0.967	87.496	3.512	3.512	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.816	0.845	84.538	3.651	3.651	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.016	0.015	88.849	0.014	0.014	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.070	0.030	91.784	0.024	0.024	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.026	-0.027	92.037	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.017	0.027	89.784	0.016	0.016	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.053	0.001	89.948	0.012	0.012	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.022	-0.016	83.245	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.018	0.000	84.806	0.037	0.037	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.735	-0.833	82.060	-3.796	-3.796	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.057	-0.014	85.814	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.915	0.945	88.581	3.413	3.413	0.000	0.000	0.000	0.000
138	A	142	TRP	0	-0.035	-0.017	92.415	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.044	-0.012	94.338	0.035	0.035	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.014	-0.012	97.456	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.053	0.003	100.680	0.008	0.008	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.020	-0.023	104.301	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	THR	0	0.015	0.016	106.203	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.921	-0.964	106.602	-3.004	-3.004	0.000	0.000	0.000	0.000
145	A	149	ASN	0	0.006	-0.013	107.074	0.008	0.008	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.009	0.016	106.956	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.070	0.030	107.431	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	PHE	0	-0.025	0.000	99.269	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	153	PRO	0	0.007	0.010	104.428	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	GLN	0	-0.006	-0.012	99.673	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	155	MET	0	-0.044	-0.003	99.688	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	THR	0	0.041	0.008	97.191	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.835	0.926	94.753	3.246	3.246	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.026	-0.026	92.223	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.054	0.037	84.698	0.006	0.006	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.916	0.975	87.499	3.569	3.569	0.000	0.000	0.000	0.000
157	A	161	ASN	0	0.031	0.007	80.244	0.011	0.011	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.038	-0.023	84.266	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.812	0.893	77.344	3.958	3.958	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.966	0.962	76.887	3.983	3.983	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.020	0.020	75.170	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.005	-0.008	74.841	0.061	0.061	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.015	0.031	77.214	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.005	-0.005	76.481	0.014	0.014	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.001	-0.004	79.435	0.040	0.040	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.020	-0.001	82.040	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	171	TRP	0	-0.003	-0.002	83.941	0.040	0.040	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.024	0.002	86.233	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	173	ILE	0	-0.036	-0.011	88.518	0.044	0.044	0.000	0.000	0.000	0.000
170	A	174	HIS	0	-0.022	-0.003	90.362	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	175	HIS	0	0.018	0.013	89.439	0.083	0.083	0.000	0.000	0.000	0.000
172	A	176	SER	0	0.017	0.004	93.661	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	177	VAL	0	0.060	0.017	96.106	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	178	SER	0	0.036	0.014	97.212	0.008	0.008	0.000	0.000	0.000	0.000
175	A	179	THR	0	0.061	0.011	100.246	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.030	0.031	102.439	0.013	0.013	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.843	-0.924	100.204	-3.120	-3.120	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.028	-0.025	98.169	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.072	-0.042	101.185	0.012	0.012	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.879	0.949	103.694	3.058	3.058	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.009	0.001	98.235	0.005	0.005	0.000	0.000	0.000	0.000
182	A	186	TYR	0	0.014	-0.001	96.219	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.090	0.064	102.603	0.008	0.008	0.000	0.000	0.000	0.000
184	A	188	SER	0	-0.012	-0.022	104.686	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.001	0.002	105.726	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	ASN	0	-0.019	-0.018	101.413	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.829	0.925	98.662	3.122	3.122	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.001	-0.017	96.028	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.012	-0.005	92.476	0.014	0.014	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.030	-0.022	93.047	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.031	0.007	87.792	0.009	0.009	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.012	0.008	88.445	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.017	-0.018	84.863	0.011	0.011	0.000	0.000	0.000	0.000
194	A	198	SER	0	-0.039	-0.041	85.365	0.029	0.029	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.087	-0.040	80.056	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	200	TYR	0	0.039	0.022	82.847	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	GLN	0	0.036	0.007	85.093	0.055	0.055	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.049	-0.023	84.330	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	203	SER	0	-0.009	-0.002	88.983	0.049	0.049	0.000	0.000	0.000	0.000
200	A	204	PHE	0	0.008	-0.003	86.985	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.040	0.025	92.260	0.040	0.040	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.026	0.006	93.559	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	207	SER	0	-0.005	-0.015	92.863	0.015	0.015	0.000	0.000	0.000	0.000
204	A	208	PRO	0	-0.019	-0.001	94.401	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	209	GLY	0	0.011	0.002	96.111	0.013	0.013	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.001	0.009	94.821	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.819	0.915	89.370	3.457	3.457	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.056	0.028	87.481	0.028	0.028	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.012	-0.009	89.084	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	214	VAL	0	0.015	0.009	84.019	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	215	ASN	0	-0.029	-0.032	83.638	0.019	0.019	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.016	0.020	87.238	0.027	0.027	0.000	0.000	0.000	0.000
213	A	217	GLN	0	0.007	0.008	90.147	0.063	0.063	0.000	0.000	0.000	0.000
214	A	218	SER	0	0.067	0.023	90.526	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.012	0.022	92.706	0.003	0.003	0.000	0.000	0.000	0.000
216	A	220	ARG	1	0.792	0.865	86.700	3.584	3.584	0.000	0.000	0.000	0.000
217	A	221	ILE	0	0.008	0.001	87.221	0.045	0.045	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.842	-0.890	85.727	-3.712	-3.712	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.004	-0.018	82.749	0.038	0.038	0.000	0.000	0.000	0.000
220	A	224	HIS	1	0.834	0.922	83.319	3.674	3.674	0.000	0.000	0.000	0.000
221	A	225	TRP	0	0.016	-0.006	75.497	0.016	0.016	0.000	0.000	0.000	0.000
222	A	226	LEU	0	0.004	0.010	80.762	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	MET	0	0.013	0.022	75.662	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.008	0.011	79.603	0.021	0.021	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.030	0.011	78.437	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.018	0.002	77.876	0.054	0.054	0.000	0.000	0.000	0.000
227	A	231	ASN	0	-0.022	-0.027	81.091	0.036	0.036	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.759	-0.827	83.795	-3.685	-3.685	0.000	0.000	0.000	0.000
229	A	233	THR	0	-0.025	-0.034	85.436	0.012	0.012	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.005	0.018	86.879	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	THR	0	-0.006	-0.002	88.833	0.046	0.046	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.011	0.003	87.673	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.014	0.007	93.374	0.051	0.051	0.000	0.000	0.000	0.000
234	A	238	PHE	0	-0.020	-0.014	95.600	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	239	ASN	0	0.073	0.051	97.652	0.006	0.006	0.000	0.000	0.000	0.000
236	A	240	GLY	0	0.050	0.025	98.828	0.036	0.036	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.018	-0.018	95.928	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.020	0.003	91.230	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	243	ILE	0	-0.064	-0.020	89.481	0.024	0.024	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.042	0.023	90.222	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.024	0.004	86.612	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.972	-0.980	87.986	-3.485	-3.485	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.795	0.877	82.136	3.804	3.804	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.016	0.018	82.901	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	249	SER	0	0.001	-0.009	77.906	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.027	-0.016	76.712	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	251	LEU	0	0.009	0.000	71.335	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.788	0.904	70.572	4.236	4.236	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.016	-0.014	67.692	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.832	0.941	60.267	5.045	5.045	0.000	0.000	0.000	0.000
251	A	255	SER	0	-0.024	-0.007	62.937	0.001	0.001	0.000	0.000	0.000	0.000
252	A	256	MET	0	-0.041	-0.021	57.212	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.050	0.024	61.685	0.061	0.061	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.045	-0.017	59.181	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	259	GLN	0	-0.021	-0.004	62.293	0.031	0.031	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.007	-0.016	60.190	-0.092	-0.092	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.010	0.025	62.115	0.092	0.092	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.053	0.005	57.632	0.028	0.028	0.000	0.000	0.000	0.000
259	A	263	GLN	0	0.040	0.018	59.835	0.038	0.038	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.040	0.022	59.429	-0.084	-0.084	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.806	-0.908	54.765	-5.585	-5.585	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.037	0.024	56.755	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	267	ASN	0	0.011	0.011	51.575	-0.042	-0.042	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.897	-0.970	50.266	-5.850	-5.850	0.000	0.000	0.000	0.000
265	A	270	GLY	0	0.018	-0.004	49.922	-0.146	-0.146	0.000	0.000	0.000	0.000
266	A	271	ASP	-1	-0.783	-0.881	50.614	-5.698	-5.698	0.000	0.000	0.000	0.000
267	A	272	CYS	0	-0.097	-0.001	49.653	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	TYR	0	0.009	-0.019	52.485	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	HIS	0	0.026	-0.001	53.068	0.074	0.074	0.000	0.000	0.000	0.000
270	A	275	SER	0	0.033	0.020	56.832	0.057	0.057	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.029	0.005	56.803	0.073	0.073	0.000	0.000	0.000	0.000
272	A	277	GLY	0	0.000	0.006	55.062	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	278	THR	0	0.005	-0.016	51.100	0.065	0.065	0.000	0.000	0.000	0.000
274	A	279	ILE	0	-0.015	-0.010	47.370	-0.080	-0.080	0.000	0.000	0.000	0.000
275	A	280	ILE	0	-0.012	-0.015	45.553	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	SER	0	-0.024	-0.052	42.572	-0.148	-0.148	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.019	-0.012	39.876	0.065	0.065	0.000	0.000	0.000	0.000
278	A	283	LEU	0	0.011	0.028	37.701	-0.144	-0.144	0.000	0.000	0.000	0.000
279	A	284	PRO	0	0.008	0.012	38.929	0.202	0.202	0.000	0.000	0.000	0.000
280	A	285	PHE	0	-0.024	-0.027	39.622	0.196	0.196	0.000	0.000	0.000	0.000
281	A	286	GLN	0	0.035	0.013	43.652	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	287	ASN	0	-0.060	-0.044	45.922	0.053	0.053	0.000	0.000	0.000	0.000
283	A	288	ILE	0	-0.019	0.004	47.371	0.042	0.042	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.810	-0.920	50.466	-5.442	-5.442	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.040	-0.011	52.719	-0.051	-0.051	0.000	0.000	0.000	0.000
286	A	291	ARG	1	0.895	0.938	54.212	5.181	5.181	0.000	0.000	0.000	0.000
287	A	292	ALA	0	0.001	0.013	52.853	0.078	0.078	0.000	0.000	0.000	0.000
288	A	293	VAL	0	0.006	-0.004	54.943	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	294	GLY	0	0.028	0.011	54.773	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.827	0.894	50.081	5.833	5.833	0.000	0.000	0.000	0.000
291	A	297	PRO	0	0.048	0.032	44.839	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	298	ARG	1	0.924	0.954	45.716	6.694	6.694	0.000	0.000	0.000	0.000
293	A	299	TYR	0	0.011	0.021	46.875	-0.088	-0.088	0.000	0.000	0.000	0.000
294	A	300	VAL	0	-0.032	-0.006	43.846	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	301	LYS	1	0.984	0.989	47.189	6.432	6.432	0.000	0.000	0.000	0.000
296	A	302	GLN	0	0.005	0.001	42.314	0.176	0.176	0.000	0.000	0.000	0.000
297	A	303	ARG	1	1.036	1.021	40.827	7.258	7.258	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.078	-0.069	38.415	-0.046	-0.046	0.000	0.000	0.000	0.000
299	A	305	LEU	0	-0.061	-0.038	37.498	0.070	0.070	0.000	0.000	0.000	0.000
300	A	306	LEU	0	0.000	0.020	32.634	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	307	LEU	0	0.016	0.014	30.759	-0.099	-0.099	0.000	0.000	0.000	0.000
302	A	308	ALA	0	0.017	0.003	26.306	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	309	THR	0	-0.032	-0.029	26.377	0.023	0.023	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.021	0.012	22.240	-0.257	-0.257	0.000	0.000	0.000	0.000
305	A	311	MET	0	-0.003	0.017	15.393	0.114	0.114	0.000	0.000	0.000	0.000
306	A	312	LYS	1	0.966	0.975	20.327	13.289	13.289	0.000	0.000	0.000	0.000
307	A	313	ASN	0	-0.002	-0.011	19.666	-1.169	-1.169	0.000	0.000	0.000	0.000
308	A	314	VAL	0	-0.073	-0.045	17.752	0.455	0.455	0.000	0.000	0.000	0.000
309	A	315	PRO	0	-0.021	-0.007	18.228	-0.708	-0.708	0.000	0.000	0.000	0.000
310	A	316	GLU	-2	-1.882	-1.919	17.798	-30.665	-30.665	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)