FMO DATABASE

FMODB ID: N6J7Q

Calculation Name: 4JUN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

Ligand 3-letter code: NAG | EPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JUN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2F4V6

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4373898.218156
FMO2-HF: Nuclear repulsion	4246233.70721
FMO2-HF: Total energy	-127664.510946
FMO2-MP2: Total energy	-128033.102223

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:10:GLY)

Summations of interaction energy for fragment #1(A:10: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.
-1.86	-1.149	-0.01	-0.166	-0.535	-0.001

Interaction energy analysis for fragmet #1(A:10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.900

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	12	GLN	0	-0.015	-0.017	3.777	7.500	8.211	-0.010	-0.166	-0.535	-0.001
4	A	13	ILE	0	0.009	0.011	6.793	2.097	2.097	0.000	0.000	0.000	0.000
5	A	14	CYS	0	-0.012	-0.001	10.573	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	15	ILE	0	0.000	-0.001	13.191	0.947	0.947	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.013	0.002	16.891	-0.317	-0.317	0.000	0.000	0.000	0.000
8	A	17	TYR	0	-0.045	-0.015	19.322	0.258	0.258	0.000	0.000	0.000	0.000
9	A	18	HIS	0	0.009	0.002	22.432	-0.652	-0.652	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.071	0.032	24.565	0.279	0.279	0.000	0.000	0.000	0.000
11	A	19	ASN	0	-0.057	-0.044	26.212	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	20	ASN	0	0.028	0.016	28.699	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.041	-0.006	31.554	0.455	0.455	0.000	0.000	0.000	0.000
14	A	22	THR	0	0.025	-0.006	33.781	-0.141	-0.141	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.895	-0.939	36.590	-8.080	-8.080	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.037	-0.023	37.010	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.021	-0.002	37.879	0.206	0.206	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.882	-0.942	40.162	-7.441	-7.441	0.000	0.000	0.000	0.000
19	A	27	THR	0	-0.048	-0.040	38.542	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.014	-0.021	41.962	0.119	0.119	0.000	0.000	0.000	0.000
21	A	31	MET	0	-0.025	-0.012	37.809	0.154	0.154	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.792	-0.835	35.620	-9.239	-9.239	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.967	0.979	40.151	7.011	7.011	0.000	0.000	0.000	0.000
24	A	34	ASN	0	-0.011	-0.009	39.885	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	35	VAL	0	0.023	0.016	34.738	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.017	0.001	33.686	0.184	0.184	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.033	0.000	33.204	-0.334	-0.334	0.000	0.000	0.000	0.000
28	A	37	THR	0	-0.011	0.000	28.827	0.162	0.162	0.000	0.000	0.000	0.000
29	A	38	HIS	0	0.032	0.014	31.251	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.018	0.028	35.094	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.024	0.010	38.627	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.795	-0.889	41.987	-6.781	-6.781	0.000	0.000	0.000	0.000
33	A	42	ILE	0	-0.009	-0.009	45.243	0.041	0.041	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.052	-0.020	47.969	0.144	0.144	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.753	-0.825	51.050	-6.198	-6.198	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.771	0.849	48.915	6.680	6.680	0.000	0.000	0.000	0.000
37	A	46	THR	0	-0.090	-0.051	54.111	0.088	0.088	0.000	0.000	0.000	0.000
38	A	47	HIS	0	0.061	0.020	56.792	0.038	0.038	0.000	0.000	0.000	0.000
39	A	48	ASN	0	0.020	-0.005	60.163	0.038	0.038	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.006	0.008	62.340	0.055	0.055	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.874	0.935	65.336	4.956	4.956	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.033	0.037	67.412	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	52	CYS	0	-0.067	-0.014	66.238	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.762	-0.874	69.330	-4.487	-4.487	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.015	-0.021	66.628	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.882	-0.946	65.970	-4.934	-4.934	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.048	-0.026	68.285	0.038	0.038	0.000	0.000	0.000	0.000
48	A	56	VAL	0	0.010	0.009	70.707	0.077	0.077	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.927	0.994	72.874	4.227	4.227	0.000	0.000	0.000	0.000
50	A	58	PRO	0	-0.016	0.008	72.938	0.049	0.049	0.000	0.000	0.000	0.000
51	A	59	LEU	0	-0.015	-0.003	75.639	0.036	0.036	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.026	-0.013	74.678	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.001	0.000	78.792	0.040	0.040	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.856	0.893	80.256	4.025	4.025	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.841	-0.912	81.033	-4.009	-4.009	0.000	0.000	0.000	0.000
56	A	64	CYS	0	-0.133	-0.057	83.751	0.007	0.007	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.015	-0.038	83.778	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	66	VAL	0	0.031	0.008	83.028	0.028	0.028	0.000	0.000	0.000	0.000
59	A	67	ALA	0	0.010	0.017	85.742	0.036	0.036	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.024	0.009	88.661	0.049	0.049	0.000	0.000	0.000	0.000
61	A	69	TRP	0	-0.006	-0.005	83.907	0.028	0.028	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.011	0.007	87.075	0.043	0.043	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.026	0.015	90.476	0.045	0.045	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.003	0.015	92.405	0.047	0.047	0.000	0.000	0.000	0.000
65	A	73	ASN	0	0.001	-0.019	91.894	0.079	0.079	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.012	-0.005	93.117	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.064	-0.021	90.803	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.781	-0.885	89.884	-3.483	-3.483	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.863	-0.892	83.922	-3.905	-3.905	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.001	-0.009	83.340	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	80	ILE	0	-0.051	-0.017	87.920	0.012	0.012	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.034	-0.032	89.474	0.017	0.017	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.015	0.022	83.345	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	82	PRO	0	0.004	0.014	81.278	0.024	0.024	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.846	-0.932	78.297	-4.206	-4.206	0.000	0.000	0.000	0.000
76	A	84	TRP	0	-0.032	-0.008	77.610	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.026	-0.030	72.372	0.005	0.005	0.000	0.000	0.000	0.000
78	A	86	TYR	0	-0.048	-0.048	70.698	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	87	ILE	0	0.030	0.022	74.943	0.031	0.031	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.023	-0.012	74.244	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.773	-0.871	76.896	-3.959	-3.959	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.899	0.954	77.558	4.127	4.127	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.013	-0.017	76.286	0.040	0.040	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.052	-0.036	78.241	0.047	0.047	0.000	0.000	0.000	0.000
85	A	93	PRO	0	-0.037	-0.007	81.797	0.005	0.005	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.026	0.025	83.643	0.034	0.034	0.000	0.000	0.000	0.000
87	A	95	ASN	0	-0.044	-0.024	86.580	0.080	0.080	0.000	0.000	0.000	0.000
88	A	96	ASP	-1	-0.762	-0.859	88.093	-3.731	-3.731	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.023	-0.014	89.608	0.033	0.033	0.000	0.000	0.000	0.000
90	A	97	CYS	0	-0.094	-0.003	93.287	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	98	TYR	0	0.053	0.012	95.642	0.028	0.028	0.000	0.000	0.000	0.000
92	A	99	PRO	0	-0.038	-0.010	96.277	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	100	GLY	0	-0.017	-0.032	95.783	0.051	0.051	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.874	-0.912	93.746	-3.514	-3.514	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.011	-0.022	90.702	0.036	0.036	0.000	0.000	0.000	0.000
96	A	103	ASN	0	-0.014	-0.010	91.456	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.839	-0.924	89.244	-3.626	-3.626	0.000	0.000	0.000	0.000
98	A	105	TYR	0	0.022	0.007	86.158	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.894	-0.959	83.331	-3.859	-3.859	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.905	-0.948	83.296	-3.971	-3.971	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.033	-0.007	84.625	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.835	0.903	81.642	3.961	3.961	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.024	0.022	77.973	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	111	LEU	0	0.005	0.004	80.307	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.017	-0.007	81.468	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	113	SER	0	-0.069	-0.033	76.286	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.812	0.887	74.237	4.295	4.295	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.031	-0.013	79.065	0.029	0.029	0.000	0.000	0.000	0.000
109	A	116	ASN	0	-0.026	-0.021	75.827	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	117	HIS	0	-0.019	-0.017	79.762	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	118	PHE	0	-0.015	-0.008	83.301	0.017	0.017	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.829	-0.895	87.032	-3.581	-3.581	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.851	0.933	90.084	3.552	3.552	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.018	0.016	92.777	0.023	0.023	0.000	0.000	0.000	0.000
115	A	122	GLN	0	-0.048	-0.042	96.209	0.008	0.008	0.000	0.000	0.000	0.000
116	A	123	ILE	0	-0.036	-0.018	98.584	0.013	0.013	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.046	-0.030	101.434	0.041	0.041	0.000	0.000	0.000	0.000
118	A	125	PRO	0	0.019	0.021	104.545	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.928	0.973	104.859	3.160	3.160	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.014	-0.025	107.004	0.022	0.022	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.069	-0.027	108.512	0.033	0.033	0.000	0.000	0.000	0.000
122	A	127	TRP	0	0.047	0.016	106.993	0.023	0.023	0.000	0.000	0.000	0.000
123	A	128	SER	0	0.031	0.025	112.383	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	ASN	0	-0.012	-0.017	116.145	0.028	0.028	0.000	0.000	0.000	0.000
125	A	130	HIS	0	0.011	0.000	113.079	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.922	-0.966	113.605	-2.865	-2.865	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.061	0.027	108.864	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.021	-0.027	108.107	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.022	0.011	109.447	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.028	0.031	107.544	0.005	0.005	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.047	-0.013	104.799	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.006	-0.012	102.773	0.015	0.015	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.017	-0.017	102.624	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	138	ALA	0	-0.009	0.001	99.296	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.010	0.014	96.976	0.029	0.029	0.000	0.000	0.000	0.000
136	A	141	TYR	0	0.049	0.008	96.597	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	142	GLN	0	0.001	-0.002	98.309	0.020	0.020	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.033	0.022	99.629	0.029	0.029	0.000	0.000	0.000	0.000
139	A	144	ARG	1	0.883	0.942	101.341	3.121	3.121	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.006	-0.011	102.379	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.022	0.023	100.537	0.026	0.026	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.042	-0.005	100.788	0.014	0.014	0.000	0.000	0.000	0.000
143	A	148	PHE	0	0.011	0.006	94.146	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.852	0.902	96.242	3.407	3.407	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.020	-0.006	93.282	0.036	0.036	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.015	0.013	97.419	0.006	0.006	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.008	-0.009	100.369	0.015	0.015	0.000	0.000	0.000	0.000
148	A	153	TRP	0	-0.033	-0.017	104.068	0.003	0.003	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.014	0.000	105.845	0.024	0.024	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.042	-0.015	109.389	0.004	0.004	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.807	0.903	112.509	2.788	2.788	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.892	0.943	116.221	2.816	2.816	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.013	-0.011	118.634	0.007	0.007	0.000	0.000	0.000	0.000
154	A	159	SER	0	-0.023	-0.014	121.117	0.011	0.011	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.028	0.023	120.887	0.009	0.009	0.000	0.000	0.000	0.000
156	A	161	TYR	0	0.039	0.015	110.822	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	162	PRO	0	0.006	0.018	117.556	0.004	0.004	0.000	0.000	0.000	0.000
158	A	163	THR	0	-0.010	-0.020	114.487	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.020	0.012	109.769	0.008	0.008	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.945	0.969	111.424	2.845	2.845	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.827	0.911	107.684	3.031	3.031	0.000	0.000	0.000	0.000
162	A	167	SER	0	-0.007	-0.019	106.270	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.031	0.020	98.999	0.004	0.004	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.015	0.004	101.439	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	170	ASN	0	0.019	0.015	94.072	0.009	0.009	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.009	-0.004	97.850	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.059	-0.023	94.165	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	173	GLN	0	0.034	0.003	90.998	0.037	0.037	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.884	-0.944	88.397	-3.695	-3.695	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.854	-0.920	87.991	-3.689	-3.689	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.003	0.002	90.746	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	177	LEU	0	0.011	0.019	88.791	0.023	0.023	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.016	-0.009	92.214	0.022	0.022	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.031	0.006	92.155	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	180	TRP	0	-0.019	-0.019	96.330	0.034	0.034	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.048	0.021	98.292	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	182	ILE	0	-0.043	-0.011	100.577	0.043	0.043	0.000	0.000	0.000	0.000
178	A	183	HIS	0	0.073	0.042	102.471	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	184	HIS	0	0.008	-0.003	101.355	0.067	0.067	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.028	0.012	105.451	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	186	ASN	0	-0.045	-0.032	107.254	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.830	-0.912	108.601	-2.909	-2.909	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.077	0.020	112.280	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.001	0.022	115.261	0.022	0.022	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.891	-0.954	109.173	-3.021	-3.021	0.000	0.000	0.000	0.000
186	A	191	GLN	0	0.001	0.001	111.764	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.011	-0.010	113.739	0.009	0.009	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.920	0.965	113.343	2.912	2.912	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.007	-0.006	109.787	0.014	0.014	0.000	0.000	0.000	0.000
190	A	195	TYR	0	0.050	0.002	108.400	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	196	GLN	0	0.003	0.040	114.822	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.061	-0.058	116.206	0.042	0.042	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.026	0.014	116.008	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.025	-0.017	114.687	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	200	THR	0	-0.067	-0.042	111.519	0.016	0.016	0.000	0.000	0.000	0.000
196	A	201	TYR	0	-0.052	-0.053	109.366	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	ILE	0	0.013	0.019	104.863	0.015	0.015	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.041	-0.022	105.926	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.000	-0.004	101.082	0.018	0.018	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.027	0.023	102.885	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.024	0.009	97.945	0.011	0.011	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.035	-0.044	98.169	0.009	0.009	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.050	-0.028	95.202	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.031	0.006	97.133	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	210	ASN	0	0.019	-0.003	99.104	0.052	0.052	0.000	0.000	0.000	0.000
206	A	211	GLN	0	0.058	0.036	98.664	0.009	0.009	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.919	0.948	102.412	3.017	3.017	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.004	0.018	101.017	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	214	VAL	0	0.024	-0.007	105.090	0.036	0.036	0.000	0.000	0.000	0.000
210	A	215	PRO	0	-0.029	0.006	106.022	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.863	0.916	99.755	3.290	3.290	0.000	0.000	0.000	0.000
212	A	217	ILE	0	-0.015	-0.007	106.074	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.009	0.001	105.167	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	THR	0	0.018	0.010	106.794	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.824	0.899	101.739	3.131	3.131	0.000	0.000	0.000	0.000
216	A	221	SER	0	0.043	0.024	99.715	0.035	0.035	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.915	0.974	101.052	3.095	3.095	0.000	0.000	0.000	0.000
218	A	223	VAL	0	0.052	0.031	95.573	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.033	0.009	94.748	0.022	0.022	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.015	0.012	98.523	0.026	0.026	0.000	0.000	0.000	0.000
221	A	226	GLN	0	-0.030	-0.023	101.311	0.072	0.072	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.014	-0.012	102.014	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.043	0.040	104.106	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.807	0.873	98.655	3.264	3.264	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.045	0.007	99.155	0.045	0.045	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.786	-0.861	97.415	-3.355	-3.355	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.010	-0.011	95.133	0.041	0.041	0.000	0.000	0.000	0.000
228	A	233	PHE	0	0.005	-0.009	95.554	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	234	TRP	0	-0.006	-0.003	88.196	0.013	0.013	0.000	0.000	0.000	0.000
230	A	235	THR	0	0.019	0.006	93.397	0.002	0.002	0.000	0.000	0.000	0.000
231	A	236	ILE	0	-0.010	0.005	88.965	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.029	-0.006	92.550	0.021	0.021	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.982	0.980	89.685	3.614	3.614	0.000	0.000	0.000	0.000
234	A	239	PRO	0	0.036	0.020	92.127	0.042	0.042	0.000	0.000	0.000	0.000
235	A	240	ASN	0	-0.056	-0.035	95.273	0.035	0.035	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.796	-0.850	97.788	-3.299	-3.299	0.000	0.000	0.000	0.000
237	A	242	ALA	0	-0.029	-0.035	99.493	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.027	0.001	98.922	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	ASN	0	-0.049	-0.015	102.089	0.051	0.051	0.000	0.000	0.000	0.000
240	A	245	PHE	0	0.039	0.012	100.967	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.844	-0.920	106.803	-2.886	-2.886	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.015	-0.002	108.852	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.002	0.006	110.933	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.035	0.016	111.591	0.030	0.030	0.000	0.000	0.000	0.000
245	A	250	ASN	0	-0.029	-0.010	107.551	0.007	0.007	0.000	0.000	0.000	0.000
246	A	251	PHE	0	0.030	0.026	103.765	-0.034	-0.034	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.011	-0.002	101.131	0.016	0.016	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.027	0.016	102.333	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	254	PRO	0	0.050	0.019	99.721	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.847	-0.892	100.221	-3.163	-3.163	0.000	0.000	0.000	0.000
251	A	256	TYR	0	-0.018	-0.029	96.208	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.032	-0.004	95.106	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.014	-0.011	89.679	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	259	LYS	1	0.872	0.936	90.760	3.560	3.560	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.016	-0.023	85.213	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.006	0.010	85.601	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	LYS	1	0.874	0.941	77.119	4.209	4.209	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.881	0.931	80.950	3.862	3.862	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.007	-0.012	76.962	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.851	-0.897	72.014	-4.522	-4.522	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.010	0.008	74.324	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.004	-0.014	73.011	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.014	0.016	75.123	0.041	0.041	0.000	0.000	0.000	0.000
264	A	268	MET	0	-0.035	0.002	68.812	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.790	0.869	73.730	4.204	4.204	0.000	0.000	0.000	0.000
266	A	270	SER	0	-0.019	-0.044	70.968	-0.071	-0.071	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.808	-0.901	73.262	-4.239	-4.239	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.067	-0.010	68.417	0.024	0.024	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.815	-0.919	73.171	-4.148	-4.148	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.073	-0.076	72.890	-0.049	-0.049	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.017	0.005	69.950	0.008	0.008	0.000	0.000	0.000	0.000
272	A	276	ASN	0	-0.071	-0.037	69.819	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.052	0.033	66.505	0.097	0.097	0.000	0.000	0.000	0.000
274	A	279	THR	0	-0.013	-0.016	63.412	-0.126	-0.126	0.000	0.000	0.000	0.000
275	A	280	LYS	1	0.916	0.945	60.442	5.424	5.424	0.000	0.000	0.000	0.000
276	A	281	CYS	0	-0.116	-0.024	60.215	-0.067	-0.067	0.000	0.000	0.000	0.000
277	A	282	GLN	0	0.048	0.015	63.301	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	283	THR	0	-0.003	-0.023	62.483	0.020	0.020	0.000	0.000	0.000	0.000
279	A	284	PRO	0	0.050	0.007	65.811	0.024	0.024	0.000	0.000	0.000	0.000
280	A	285	MET	0	-0.035	0.002	63.630	0.063	0.063	0.000	0.000	0.000	0.000
281	A	286	GLY	0	0.032	0.025	64.724	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	287	ALA	0	-0.040	0.004	63.868	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	288	ILE	0	0.009	-0.009	57.656	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	289	ASN	0	-0.027	-0.012	57.413	0.015	0.015	0.000	0.000	0.000	0.000
285	A	290	SER	0	0.003	-0.039	53.402	-0.102	-0.102	0.000	0.000	0.000	0.000
286	A	291	SER	0	0.005	0.005	49.705	0.073	0.073	0.000	0.000	0.000	0.000
287	A	292	MET	0	-0.018	0.009	47.885	-0.099	-0.099	0.000	0.000	0.000	0.000
288	A	293	PRO	0	-0.006	0.007	49.441	0.134	0.134	0.000	0.000	0.000	0.000
289	A	294	PHE	0	-0.016	-0.010	50.230	0.147	0.147	0.000	0.000	0.000	0.000
290	A	295	HIS	0	0.041	0.015	53.812	-0.088	-0.088	0.000	0.000	0.000	0.000
291	A	296	ASN	0	0.001	-0.014	54.876	0.077	0.077	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.022	57.521	0.075	0.075	0.000	0.000	0.000	0.000
293	A	298	HIS	0	0.041	-0.002	60.458	0.063	0.063	0.000	0.000	0.000	0.000
294	A	299	PRO	0	-0.028	-0.015	62.996	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	300	LEU	0	-0.029	-0.010	64.386	0.008	0.008	0.000	0.000	0.000	0.000
296	A	301	THR	0	-0.025	-0.018	62.637	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	ILE	0	0.009	0.003	65.940	0.028	0.028	0.000	0.000	0.000	0.000
298	A	303	GLY	0	0.060	0.024	65.278	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.842	-0.900	60.920	-5.332	-5.332	0.000	0.000	0.000	0.000
300	A	306	PRO	0	0.025	0.020	55.498	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.918	0.955	56.311	5.744	5.744	0.000	0.000	0.000	0.000
302	A	308	TYR	0	-0.008	0.009	56.930	-0.062	-0.062	0.000	0.000	0.000	0.000
303	A	309	VAL	0	-0.003	-0.008	53.796	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.965	0.971	57.260	5.254	5.254	0.000	0.000	0.000	0.000
305	A	311	SER	0	0.005	0.018	52.155	0.052	0.052	0.000	0.000	0.000	0.000
306	A	312	SER	0	0.033	0.018	52.294	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	313	ARG	1	0.928	0.961	45.971	6.822	6.822	0.000	0.000	0.000	0.000
308	A	314	LEU	0	0.004	-0.004	48.033	0.063	0.063	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.007	0.012	41.971	0.036	0.036	0.000	0.000	0.000	0.000
310	A	316	LEU	0	-0.008	0.006	41.915	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	317	ALA	0	0.032	0.006	36.825	-0.082	-0.082	0.000	0.000	0.000	0.000
312	A	318	THR	0	-0.033	-0.013	36.877	0.003	0.003	0.000	0.000	0.000	0.000
313	A	319	GLY	0	-0.004	0.006	32.751	-0.215	-0.215	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.034	-0.013	27.037	0.197	0.197	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.803	0.841	29.621	10.072	10.072	0.000	0.000	0.000	0.000
316	A	322	ASN	0	0.011	-0.004	28.782	-0.752	-0.752	0.000	0.000	0.000	0.000
317	A	323	SER	-1	-0.976	-0.980	25.718	-11.652	-11.652	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)