FMO DATABASE

FMODB ID: VY1Y1

Calculation Name: 5Y2M-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: 5Y2M

Chain ID: A

ChEMBL ID:

UniProt ID: A3KF09

Base Structure: X-ray

Registration Date: 2025-10-06

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	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4126964.763735
FMO2-HF: Nuclear repulsion	4003410.039542
FMO2-HF: Total energy	-123554.724193
FMO2-MP2: Total energy	-123912.775956

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:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-0.13700000000003	2.579	-0.003	-1.32	-1.392	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.906

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	PRO	0	0.084	0.045	3.363	3.133	5.849	-0.003	-1.320	-1.392	-0.008
4	A	8	VAL	0	0.016	0.015	5.585	-3.495	-3.495	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.002	0.008	8.425	1.942	1.942	0.000	0.000	0.000	0.000
6	A	10	CYS	0	-0.010	-0.007	11.631	-0.728	-0.728	0.000	0.000	0.000	0.000
7	A	11	MET	0	0.018	0.014	14.697	0.465	0.465	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.038	0.012	17.781	0.023	0.023	0.000	0.000	0.000	0.000
9	A	13	HIS	1	0.831	0.902	21.118	12.239	12.239	0.000	0.000	0.000	0.000
10	A	14	HIS	0	0.032	0.013	24.867	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.048	0.037	27.679	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.001	-0.002	30.046	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.031	0.014	33.269	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.003	0.000	34.720	0.039	0.039	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.014	0.021	37.122	0.032	0.032	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.076	-0.045	37.774	0.325	0.325	0.000	0.000	0.000	0.000
17	A	21	MET	0	0.001	0.020	39.444	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.024	-0.019	39.890	0.193	0.193	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.855	0.931	42.477	6.722	6.722	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.025	-0.015	39.298	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.013	-0.023	42.560	0.147	0.147	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.022	-0.007	40.366	0.113	0.113	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.834	-0.907	39.251	-7.971	-7.971	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.920	-0.968	42.213	-6.965	-6.965	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.042	-0.029	42.462	0.115	0.115	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.045	0.037	36.654	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.784	-0.891	36.065	-8.761	-8.761	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.059	-0.035	35.418	-0.324	-0.324	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.004	0.000	31.930	0.190	0.190	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.013	0.013	35.313	0.179	0.179	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.017	0.006	38.678	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	36	GLN	0	-0.010	0.007	41.791	0.023	0.023	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.740	-0.834	45.039	-6.422	-6.422	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.021	0.004	47.580	0.074	0.074	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.046	-0.022	50.646	0.120	0.120	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.797	-0.867	53.821	-5.877	-5.877	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.020	-0.008	55.415	0.081	0.081	0.000	0.000	0.000	0.000
38	A	42	GLN	0	-0.037	-0.008	55.917	0.072	0.072	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.054	-0.034	59.650	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.018	0.007	62.064	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	45	PRO	0	-0.004	-0.001	64.882	0.038	0.038	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.794	-0.909	68.126	-4.605	-4.605	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.027	-0.011	68.678	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	48	CYS	0	-0.061	0.002	65.329	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.002	0.004	69.464	0.010	0.010	0.000	0.000	0.000	0.000
46	A	50	SER	0	0.009	0.020	69.223	0.028	0.028	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.004	-0.014	65.834	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.033	-0.017	68.448	0.034	0.034	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.929	0.958	71.169	4.098	4.098	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.019	0.010	72.409	0.031	0.031	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.004	0.004	76.176	0.040	0.040	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.795	-0.860	79.725	-4.077	-4.077	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.067	0.021	80.866	0.051	0.051	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.064	-0.039	82.899	0.073	0.073	0.000	0.000	0.000	0.000
55	A	59	THR	0	0.017	0.004	84.467	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	60	CYS	0	-0.061	-0.012	86.921	0.011	0.011	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.785	-0.885	85.127	-3.744	-3.744	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.009	-0.002	82.752	0.036	0.036	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.030	-0.010	86.063	0.028	0.028	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.010	-0.020	89.328	0.067	0.067	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.017	0.003	88.847	0.036	0.036	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.021	0.004	89.383	0.031	0.031	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.003	0.005	91.019	0.040	0.040	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.055	0.035	93.417	0.045	0.045	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.001	-0.011	93.820	0.059	0.059	0.000	0.000	0.000	0.000
66	A	70	PRO	0	0.000	-0.012	94.749	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.025	0.028	93.364	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.835	-0.932	90.738	-3.431	-3.431	0.000	0.000	0.000	0.000
69	A	74	HIS	0	-0.050	-0.020	85.572	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.022	0.023	85.223	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	76	ASN	0	-0.013	-0.001	88.071	0.016	0.016	0.000	0.000	0.000	0.000
72	A	77	GLY	0	-0.006	-0.001	88.763	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	78	ALA	0	-0.022	0.007	84.072	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.894	-0.969	81.544	-3.898	-3.898	0.000	0.000	0.000	0.000
75	A	80	TRP	0	-0.096	-0.038	78.309	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	81	ASP	-1	-0.841	-0.899	73.636	-4.357	-4.357	0.000	0.000	0.000	0.000
77	A	82	VAL	0	-0.044	-0.044	72.486	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	83	PHE	0	0.031	0.025	75.927	0.015	0.015	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.022	-0.003	74.414	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.739	-0.846	78.245	-3.899	-3.899	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.793	0.847	76.549	4.097	4.097	0.000	0.000	0.000	0.000
82	A	87	PRO	0	-0.014	-0.010	78.706	0.049	0.049	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.034	-0.012	81.850	0.016	0.016	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.007	0.022	84.774	0.041	0.041	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.029	-0.021	86.651	0.016	0.016	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.885	-0.931	90.334	-3.499	-3.499	0.000	0.000	0.000	0.000
87	A	92	THR	0	-0.063	-0.060	93.409	0.031	0.031	0.000	0.000	0.000	0.000
88	A	93	CYS	0	-0.096	-0.001	95.965	0.000	0.000	0.000	0.000	0.000	0.000
89	A	94	TYR	0	0.017	-0.008	98.519	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	95	PRO	0	-0.038	-0.007	98.161	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	96	PHE	0	-0.040	-0.030	92.331	0.047	0.047	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.824	-0.878	94.475	-3.377	-3.377	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.033	0.005	91.105	0.016	0.016	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.018	-0.006	91.925	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.844	-0.920	88.795	-3.667	-3.667	0.000	0.000	0.000	0.000
96	A	101	TYR	0	0.001	-0.005	85.606	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	102	GLN	0	0.025	0.009	81.959	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	103	SER	0	0.004	0.008	84.061	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.016	85.638	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.838	0.881	79.376	3.978	3.978	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.030	-0.009	80.887	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.003	-0.002	81.977	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.028	-0.019	84.110	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.006	-0.001	79.710	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	110	ASN	0	0.055	0.014	78.211	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.020	-0.004	80.072	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.039	0.023	80.491	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.847	0.938	81.136	3.786	3.786	0.000	0.000	0.000	0.000
109	A	114	PHE	0	-0.034	-0.011	84.462	0.028	0.028	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.774	-0.890	87.960	-3.627	-3.627	0.000	0.000	0.000	0.000
111	A	116	PHE	0	-0.017	-0.018	89.622	0.013	0.013	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.004	0.005	93.290	0.009	0.009	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.012	0.003	96.124	0.014	0.014	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.787	-0.889	99.581	-3.233	-3.233	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.864	-0.911	102.486	-2.960	-2.960	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.002	-0.011	102.077	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.027	-0.018	107.769	0.035	0.035	0.000	0.000	0.000	0.000
118	A	123	TRP	0	-0.013	-0.018	105.630	0.019	0.019	0.000	0.000	0.000	0.000
119	A	124	ASN	0	0.050	0.031	112.060	0.031	0.031	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.010	-0.010	115.797	0.006	0.006	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.042	-0.026	112.430	0.012	0.012	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.848	0.928	114.203	2.759	2.759	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.055	0.033	109.560	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	129	ASN	0	-0.012	-0.005	107.498	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.039	0.035	108.684	0.012	0.012	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.851	0.927	106.066	3.032	3.032	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.029	0.002	104.894	0.021	0.021	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.024	-0.005	105.321	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.003	0.002	102.242	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.885	0.940	101.759	3.079	3.079	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.826	0.910	96.946	3.269	3.269	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.038	0.016	100.895	0.028	0.028	0.000	0.000	0.000	0.000
133	A	139	ASN	0	0.020	0.007	102.534	0.021	0.021	0.000	0.000	0.000	0.000
134	A	140	VAL	0	0.024	0.029	105.123	0.033	0.033	0.000	0.000	0.000	0.000
135	A	141	ASN	0	-0.008	-0.004	105.229	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.793	-0.898	102.284	-3.142	-3.142	0.000	0.000	0.000	0.000
137	A	143	PHE	0	0.040	-0.019	102.328	0.013	0.013	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.056	0.025	95.940	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	145	ASN	0	-0.033	-0.011	96.479	0.011	0.011	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.907	0.945	92.567	3.470	3.470	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.045	-0.009	97.273	0.013	0.013	0.000	0.000	0.000	0.000
142	A	148	ASN	0	-0.032	-0.032	101.043	0.033	0.033	0.000	0.000	0.000	0.000
143	A	149	TRP	0	-0.019	-0.011	104.854	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	LEU	0	0.016	0.019	106.775	0.025	0.025	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.016	-0.012	109.940	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.827	0.906	113.054	2.747	2.747	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.009	0.003	116.820	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.813	-0.912	119.396	-2.712	-2.712	0.000	0.000	0.000	0.000
149	A	155	GLY	0	-0.010	0.003	122.157	0.021	0.021	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.017	-0.012	121.671	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	157	ALA	0	0.033	0.019	121.015	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	TYR	0	0.028	0.003	110.679	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	159	PRO	0	0.004	0.019	117.255	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.007	0.002	113.041	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.023	-0.015	110.912	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.032	-0.006	110.570	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.002	0.016	107.730	0.013	0.013	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.003	0.000	105.097	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.798	0.909	101.762	3.140	3.140	0.000	0.000	0.000	0.000
160	A	166	ILE	0	0.045	0.009	101.122	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	167	ASN	0	-0.067	-0.032	93.761	0.016	0.016	0.000	0.000	0.000	0.000
162	A	168	ASN	0	-0.021	-0.013	97.298	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.016	0.016	94.920	0.008	0.008	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.896	-0.955	89.918	-3.588	-3.588	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.059	-0.050	89.238	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.034	0.032	88.826	0.045	0.045	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.863	0.931	90.530	3.316	3.316	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.024	0.009	89.019	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.041	-0.043	92.598	0.008	0.008	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.011	-0.004	91.571	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	177	TRP	0	-0.014	-0.022	95.963	0.045	0.045	0.000	0.000	0.000	0.000
172	A	178	GLY	0	0.062	0.020	98.201	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	179	VAL	0	-0.035	-0.007	100.489	0.037	0.037	0.000	0.000	0.000	0.000
174	A	180	HIS	0	0.017	0.024	102.647	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	181	HIS	0	0.057	0.024	101.205	0.060	0.060	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.013	-0.005	105.944	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	183	SER	0	0.027	0.014	108.546	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	184	THR	0	0.016	-0.003	109.456	0.019	0.019	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.759	-0.878	113.085	-2.838	-2.838	0.000	0.000	0.000	0.000
180	A	186	THR	0	0.003	0.012	115.714	0.014	0.014	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.845	-0.921	109.554	-2.970	-2.970	0.000	0.000	0.000	0.000
182	A	188	GLN	0	-0.012	-0.009	111.566	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	189	THR	0	-0.030	-0.022	113.892	0.009	0.009	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.024	-0.020	116.484	0.036	0.036	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.024	0.008	110.260	0.006	0.006	0.000	0.000	0.000	0.000
186	A	192	TYR	0	0.034	-0.011	108.599	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.878	0.986	114.719	2.668	2.668	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.071	-0.064	115.678	0.045	0.045	0.000	0.000	0.000	0.000
189	A	195	ASN	0	-0.021	-0.020	114.976	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	196	PRO	0	0.048	0.030	111.857	0.023	0.023	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.010	-0.001	111.232	0.018	0.018	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.016	-0.024	108.513	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.003	0.008	104.174	0.019	0.019	0.000	0.000	0.000	0.000
194	A	200	THR	0	0.027	0.019	104.133	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	201	VAL	0	-0.021	0.013	100.298	0.023	0.023	0.000	0.000	0.000	0.000
196	A	202	SER	0	0.011	0.001	100.936	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	203	THR	0	0.015	0.008	97.183	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.862	0.923	98.792	3.299	3.299	0.000	0.000	0.000	0.000
199	A	205	THR	0	-0.031	-0.007	95.692	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	206	SER	0	-0.020	0.009	95.158	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	207	GLN	0	0.036	0.005	97.277	0.048	0.048	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.055	-0.028	97.709	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	209	SER	0	0.012	0.001	99.998	0.015	0.015	0.000	0.000	0.000	0.000
204	A	210	VAL	0	-0.030	-0.019	101.092	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	211	VAL	0	0.023	0.013	103.877	0.031	0.031	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.042	-0.012	105.485	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	213	ASN	0	-0.020	0.001	103.917	0.029	0.029	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.035	0.017	106.385	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	215	GLY	0	0.042	0.022	108.119	0.003	0.003	0.000	0.000	0.000	0.000
210	A	216	SER	0	-0.046	-0.021	106.888	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	217	ARG	1	0.838	0.924	101.550	3.112	3.112	0.000	0.000	0.000	0.000
212	A	218	PRO	0	0.035	0.007	99.859	0.029	0.029	0.000	0.000	0.000	0.000
213	A	219	LEU	0	0.013	0.018	102.282	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	220	VAL	0	0.016	0.013	97.790	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.902	0.941	95.673	3.387	3.387	0.000	0.000	0.000	0.000
216	A	222	GLY	0	0.038	0.030	101.639	0.019	0.019	0.000	0.000	0.000	0.000
217	A	223	GLN	0	-0.034	-0.020	103.762	0.041	0.041	0.000	0.000	0.000	0.000
218	A	224	SER	0	0.041	0.011	103.848	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.060	0.045	105.299	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	226	ARG	1	0.798	0.880	99.178	3.204	3.204	0.000	0.000	0.000	0.000
221	A	227	VAL	0	-0.010	-0.007	99.854	0.038	0.038	0.000	0.000	0.000	0.000
222	A	228	SER	0	-0.016	0.002	97.979	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	229	PHE	0	-0.025	-0.037	95.313	0.035	0.035	0.000	0.000	0.000	0.000
224	A	230	TYR	0	0.028	0.000	95.026	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	231	TRP	0	0.030	0.004	89.266	0.004	0.004	0.000	0.000	0.000	0.000
226	A	232	THR	0	-0.012	-0.004	94.629	0.025	0.025	0.000	0.000	0.000	0.000
227	A	233	ILE	0	0.008	0.013	88.632	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	VAL	0	-0.011	-0.003	92.951	0.026	0.026	0.000	0.000	0.000	0.000
229	A	235	GLU	-1	-0.824	-0.921	89.484	-3.655	-3.655	0.000	0.000	0.000	0.000
230	A	236	PRO	0	-0.008	-0.008	90.717	0.049	0.049	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.021	0.025	93.828	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	238	ASP	-1	-0.851	-0.918	96.153	-3.285	-3.285	0.000	0.000	0.000	0.000
233	A	239	LEU	0	-0.057	-0.045	97.906	0.008	0.008	0.000	0.000	0.000	0.000
234	A	240	ILE	0	0.003	0.005	98.321	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	241	VAL	0	-0.011	-0.007	101.349	0.028	0.028	0.000	0.000	0.000	0.000
236	A	242	PHE	0	0.003	-0.008	100.344	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	243	ASN	0	-0.019	-0.014	105.687	0.042	0.042	0.000	0.000	0.000	0.000
238	A	244	THR	0	0.007	-0.004	107.748	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	245	ILE	0	0.026	0.025	110.069	0.028	0.028	0.000	0.000	0.000	0.000
240	A	246	GLY	0	0.000	0.003	110.928	0.030	0.030	0.000	0.000	0.000	0.000
241	A	247	ASN	0	-0.026	-0.031	107.478	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	LEU	0	-0.002	0.022	103.890	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	249	ILE	0	-0.036	-0.015	101.826	0.021	0.021	0.000	0.000	0.000	0.000
244	A	250	ALA	0	0.047	0.024	102.307	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.014	0.021	99.466	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	252	ARG	1	0.798	0.887	100.293	3.180	3.180	0.000	0.000	0.000	0.000
247	A	253	GLY	0	0.013	0.010	99.106	0.007	0.007	0.000	0.000	0.000	0.000
248	A	254	HIS	0	-0.029	-0.002	93.951	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	255	TYR	0	-0.002	-0.001	90.112	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.846	0.940	89.531	3.604	3.604	0.000	0.000	0.000	0.000
251	A	257	LEU	0	-0.019	-0.007	86.539	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	258	ASN	0	-0.003	-0.001	82.245	0.040	0.040	0.000	0.000	0.000	0.000
253	A	259	ASN	0	0.015	0.002	83.455	0.006	0.006	0.000	0.000	0.000	0.000
254	A	260	GLN	0	-0.014	-0.011	75.342	-0.056	-0.056	0.000	0.000	0.000	0.000
255	A	261	LYS	1	0.860	0.932	79.161	3.889	3.889	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.957	0.975	73.506	4.287	4.287	0.000	0.000	0.000	0.000
257	A	263	SER	0	-0.039	0.001	74.747	-0.072	-0.072	0.000	0.000	0.000	0.000
258	A	264	THR	0	-0.003	-0.010	73.269	0.021	0.021	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.036	-0.012	76.677	0.029	0.029	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.036	-0.009	71.695	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	267	ASN	0	-0.063	-0.045	75.716	0.001	0.001	0.000	0.000	0.000	0.000
262	A	268	THR	0	0.008	-0.023	73.283	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.016	0.012	76.050	0.055	0.055	0.000	0.000	0.000	0.000
264	A	270	ILE	0	-0.030	0.011	70.845	0.019	0.019	0.000	0.000	0.000	0.000
265	A	271	PRO	0	0.047	0.035	73.174	0.043	0.043	0.000	0.000	0.000	0.000
266	A	272	ILE	0	0.011	-0.004	73.269	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	273	GLY	0	0.019	0.020	71.430	0.043	0.043	0.000	0.000	0.000	0.000
268	A	274	SER	0	-0.096	-0.071	70.195	0.067	0.067	0.000	0.000	0.000	0.000
269	A	276	VAL	0	-0.010	-0.013	64.486	0.065	0.065	0.000	0.000	0.000	0.000
270	A	277	SER	0	0.001	-0.042	63.398	-0.096	-0.096	0.000	0.000	0.000	0.000
271	A	278	LYS	1	0.848	0.924	63.923	5.080	5.080	0.000	0.000	0.000	0.000
272	A	279	CYS	0	-0.082	-0.010	61.986	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	280	HIS	0	0.103	0.056	65.183	-0.053	-0.053	0.000	0.000	0.000	0.000
274	A	281	THR	0	0.015	-0.008	65.314	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-0.755	-0.855	68.549	-4.582	-4.582	0.000	0.000	0.000	0.000
276	A	283	LYS	1	0.863	0.936	66.916	4.696	4.696	0.000	0.000	0.000	0.000
277	A	284	GLY	0	0.046	0.040	68.434	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	285	SER	0	-0.018	-0.019	65.746	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	286	LEU	0	0.020	0.009	60.758	-0.056	-0.056	0.000	0.000	0.000	0.000
280	A	287	SER	0	-0.016	0.004	59.996	0.020	0.020	0.000	0.000	0.000	0.000
281	A	288	THR	0	-0.028	-0.048	55.470	-0.108	-0.108	0.000	0.000	0.000	0.000
282	A	289	THR	0	0.011	0.006	51.624	0.063	0.063	0.000	0.000	0.000	0.000
283	A	290	LYS	1	0.829	0.927	51.171	6.024	6.024	0.000	0.000	0.000	0.000
284	A	291	PRO	0	0.025	0.020	51.353	0.112	0.112	0.000	0.000	0.000	0.000
285	A	292	PHE	0	-0.016	-0.017	51.433	0.117	0.117	0.000	0.000	0.000	0.000
286	A	293	GLN	0	0.040	0.017	56.149	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	294	ASN	0	0.012	0.004	58.335	0.005	0.005	0.000	0.000	0.000	0.000
288	A	295	ILE	0	0.008	0.028	60.169	0.068	0.068	0.000	0.000	0.000	0.000
289	A	296	SER	0	-0.030	-0.057	62.962	0.095	0.095	0.000	0.000	0.000	0.000
290	A	297	ARG	1	0.922	0.971	65.038	4.707	4.707	0.000	0.000	0.000	0.000
291	A	298	ILE	0	-0.042	-0.007	66.797	0.029	0.029	0.000	0.000	0.000	0.000
292	A	299	ALA	0	0.012	-0.004	65.464	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	300	VAL	0	0.004	-0.001	67.529	0.031	0.031	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.045	0.019	67.293	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	302	ASP	-1	-0.891	-0.937	61.771	-5.218	-5.218	0.000	0.000	0.000	0.000
296	A	304	PRO	0	0.038	0.028	57.386	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	305	ARG	1	0.945	0.962	58.023	5.433	5.433	0.000	0.000	0.000	0.000
298	A	306	TYR	0	-0.023	-0.005	59.085	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	307	VAL	0	-0.050	-0.018	56.040	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.951	0.964	58.875	5.422	5.422	0.000	0.000	0.000	0.000
301	A	309	GLN	0	0.020	0.010	53.727	0.122	0.122	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.074	0.028	55.892	0.018	0.018	0.000	0.000	0.000	0.000
303	A	311	SER	0	-0.085	-0.066	50.082	-0.075	-0.075	0.000	0.000	0.000	0.000
304	A	312	LEU	0	-0.058	-0.040	49.400	0.018	0.018	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.891	0.954	44.625	6.726	6.726	0.000	0.000	0.000	0.000
306	A	314	LEU	0	0.030	0.020	42.981	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	315	ALA	0	0.021	0.007	38.272	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	316	THR	0	-0.021	-0.034	39.157	0.114	0.114	0.000	0.000	0.000	0.000
309	A	317	GLY	0	-0.003	0.004	35.035	-0.131	-0.131	0.000	0.000	0.000	0.000
310	A	318	MET	0	-0.008	0.007	28.123	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.962	0.975	31.797	9.645	9.645	0.000	0.000	0.000	0.000
312	A	320	ASN	0	-0.031	-0.036	31.142	-0.614	-0.614	0.000	0.000	0.000	0.000
313	A	321	ILE	0	-0.073	-0.051	27.829	0.139	0.139	0.000	0.000	0.000	0.000
314	A	322	PRO	0	-0.055	-0.025	28.218	-0.415	-0.415	0.000	0.000	0.000	0.000
315	A	323	GLU	-2	-1.879	-1.915	25.742	-23.453	-23.453	0.000	0.000	0.000	0.000

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