FMO DATABASE

FMODB ID: 465LN

Calculation Name: 5HUF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HUF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0C4

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	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4406553.013035
FMO2-HF: Nuclear repulsion	4277535.872275
FMO2-HF: Total energy	-129017.14076
FMO2-MP2: Total energy	-129389.103688

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:-2:LEU)

Summations of interaction energy for fragment #1(A:-2:LEU)

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.
-62.146	-58.596	1.241	-2.529	-2.261	-0.024

Interaction energy analysis for fragmet #1(A:-2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.916

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	0	SER	0	-0.001	-0.019	2.402	-25.341	-21.920	1.242	-2.522	-2.141	-0.024
4	A	1	ASP	-1	-0.896	-0.928	5.078	-51.717	-51.588	-0.001	-0.007	-0.120	0.000
5	A	2	GLN	0	-0.050	-0.036	6.202	5.378	5.378	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.005	0.006	9.237	0.134	0.134	0.000	0.000	0.000	0.000
7	A	4	CYS	0	-0.011	0.001	12.076	0.410	0.410	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.001	-0.001	14.743	0.553	0.553	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.018	0.002	18.538	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	7	TYR	0	-0.049	-0.016	20.209	0.364	0.364	0.000	0.000	0.000	0.000
11	A	8	HIS	0	-0.012	-0.009	22.042	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.087	0.048	23.903	0.371	0.371	0.000	0.000	0.000	0.000
13	A	10	ASN	0	-0.047	-0.048	25.563	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	11	ASN	0	0.060	0.035	27.713	0.011	0.011	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.063	-0.025	30.061	0.452	0.452	0.000	0.000	0.000	0.000
16	A	13	THR	0	0.049	0.009	32.687	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	14	LYS	1	0.863	0.940	35.252	8.346	8.346	0.000	0.000	0.000	0.000
18	A	15	GLN	0	0.003	0.004	36.277	0.006	0.006	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.028	-0.014	38.203	0.221	0.221	0.000	0.000	0.000	0.000
20	A	17	ASP	-1	-0.819	-0.890	39.731	-7.448	-7.448	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.039	-0.033	39.375	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	19	ILE	0	-0.005	-0.007	42.164	0.050	0.050	0.000	0.000	0.000	0.000
23	A	20	MET	0	-0.008	-0.004	40.379	0.046	0.046	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.785	-0.839	35.835	-9.071	-9.071	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.875	0.920	40.181	7.172	7.172	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.021	-0.012	39.371	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	24	VAL	0	0.027	0.021	34.587	-0.232	-0.232	0.000	0.000	0.000	0.000
28	A	25	THR	0	0.011	-0.001	32.611	0.234	0.234	0.000	0.000	0.000	0.000
29	A	26	VAL	0	-0.013	0.008	32.959	-0.252	-0.252	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.013	0.016	29.142	0.122	0.122	0.000	0.000	0.000	0.000
31	A	28	HIS	0	0.050	0.013	31.945	0.012	0.012	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.044	0.024	35.414	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	GLN	0	0.020	0.019	39.007	0.100	0.100	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.789	-0.901	42.602	-6.723	-6.723	0.000	0.000	0.000	0.000
35	A	32	ILE	0	0.012	0.007	45.965	0.075	0.075	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.052	-0.018	48.860	0.151	0.151	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.765	-0.847	51.165	-6.133	-6.133	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.807	0.876	48.892	6.555	6.555	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.078	-0.042	53.064	0.034	0.034	0.000	0.000	0.000	0.000
40	A	37	HIS	0	0.051	0.011	55.852	0.062	0.062	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.010	-0.015	59.084	0.002	0.002	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.017	0.025	60.912	0.029	0.029	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.901	0.947	63.442	5.136	5.136	0.000	0.000	0.000	0.000
44	A	41	LEU	0	0.031	0.033	66.497	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	42	CYS	0	-0.070	-0.007	65.062	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.759	-0.864	68.806	-4.487	-4.487	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.029	-0.026	67.428	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.045	-0.037	66.307	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	46	GLY	0	-0.002	-0.001	68.419	0.026	0.026	0.000	0.000	0.000	0.000
50	A	47	VAL	0	0.041	0.032	70.310	0.055	0.055	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.946	1.009	72.901	4.259	4.259	0.000	0.000	0.000	0.000
52	A	49	PRO	0	-0.018	0.009	72.768	0.049	0.049	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.000	0.002	75.543	0.023	0.023	0.000	0.000	0.000	0.000
54	A	51	ILE	0	-0.015	-0.014	74.282	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.031	-0.005	78.517	0.048	0.048	0.000	0.000	0.000	0.000
56	A	53	LYS	1	0.882	0.940	80.475	3.838	3.838	0.000	0.000	0.000	0.000
57	A	54	ASP	-1	-0.792	-0.913	81.152	-3.903	-3.903	0.000	0.000	0.000	0.000
58	A	55	CYS	0	-0.091	-0.015	83.870	0.013	0.013	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.004	-0.011	84.218	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	57	VAL	0	0.031	0.001	83.604	0.024	0.024	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.007	0.009	86.348	0.032	0.032	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.037	0.020	89.453	0.043	0.043	0.000	0.000	0.000	0.000
63	A	60	TRP	0	-0.008	-0.007	85.691	0.016	0.016	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.020	0.020	88.555	0.031	0.031	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.028	0.015	91.131	0.036	0.036	0.000	0.000	0.000	0.000
66	A	63	GLY	0	0.042	0.035	92.909	0.042	0.042	0.000	0.000	0.000	0.000
67	A	64	ASN	0	0.004	-0.015	92.152	0.063	0.063	0.000	0.000	0.000	0.000
68	A	65	PRO	0	-0.029	-0.019	93.489	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	66	MET	0	0.007	0.004	91.089	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.892	-0.956	89.321	-3.530	-3.530	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.878	-0.917	86.683	-3.754	-3.754	0.000	0.000	0.000	0.000
72	A	70	PHE	0	-0.076	-0.061	87.013	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.012	-0.011	86.201	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.899	0.987	83.919	3.777	3.777	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.039	-0.012	81.198	0.053	0.053	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.010	0.003	82.370	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.866	-0.928	78.447	-4.137	-4.137	0.000	0.000	0.000	0.000
78	A	76	TRP	0	-0.052	-0.042	77.705	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	77	SER	0	-0.030	-0.037	73.158	0.016	0.016	0.000	0.000	0.000	0.000
80	A	78	TYR	0	0.000	-0.014	70.644	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	79	ILE	0	0.003	0.027	75.700	0.016	0.016	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.034	-0.024	74.535	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	81	GLU	-1	-0.791	-0.872	77.023	-3.905	-3.905	0.000	0.000	0.000	0.000
84	A	82	ARG	1	0.888	0.928	75.983	4.150	4.150	0.000	0.000	0.000	0.000
85	A	83	ALA	0	-0.007	-0.009	76.801	0.032	0.032	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.039	-0.038	78.677	0.001	0.001	0.000	0.000	0.000	0.000
87	A	85	PRO	0	-0.032	0.008	82.206	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	86	ALA	0	0.025	0.012	83.988	0.035	0.035	0.000	0.000	0.000	0.000
89	A	87	ASN	0	-0.069	-0.043	87.184	0.092	0.092	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.803	-0.889	88.434	-3.692	-3.692	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.019	-0.017	90.066	0.034	0.034	0.000	0.000	0.000	0.000
92	A	90	CYS	0	-0.129	-0.021	93.724	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.066	0.025	95.871	0.026	0.026	0.000	0.000	0.000	0.000
94	A	92	PRO	0	-0.024	0.003	96.791	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.005	-0.034	96.357	0.049	0.049	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.001	0.018	94.574	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.009	-0.003	91.146	0.027	0.027	0.000	0.000	0.000	0.000
98	A	96	ASN	0	-0.036	-0.019	92.543	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.832	-0.913	90.281	-3.540	-3.540	0.000	0.000	0.000	0.000
100	A	98	TYR	0	0.040	0.020	87.216	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	99	GLU	-1	-0.893	-0.959	84.291	-3.778	-3.778	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.892	-0.946	84.244	-3.897	-3.897	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.049	-0.011	85.683	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.842	0.905	82.562	3.891	3.891	0.000	0.000	0.000	0.000
105	A	103	HIS	0	-0.009	0.003	78.008	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.034	-0.004	81.585	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.011	-0.012	83.621	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.015	-0.010	78.384	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.894	0.943	73.789	4.284	4.284	0.000	0.000	0.000	0.000
110	A	108	ILE	0	-0.036	-0.002	79.148	0.043	0.043	0.000	0.000	0.000	0.000
111	A	109	ASN	0	-0.068	-0.066	79.717	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	110	HIS	0	0.012	0.007	81.631	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	111	PHE	0	0.007	0.001	85.027	0.024	0.024	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.820	-0.896	87.135	-3.564	-3.564	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.855	0.938	90.361	3.504	3.504	0.000	0.000	0.000	0.000
116	A	114	THR	0	-0.015	-0.012	93.165	0.017	0.017	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.039	-0.013	96.518	0.005	0.005	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.042	-0.019	98.449	0.009	0.009	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.005	-0.004	101.466	0.029	0.029	0.000	0.000	0.000	0.000
120	A	118	PRO	0	0.014	0.013	104.511	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.881	0.927	101.995	3.198	3.198	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.038	-0.022	107.649	0.018	0.018	0.000	0.000	0.000	0.000
123	A	121	SER	0	-0.041	-0.037	108.971	0.022	0.022	0.000	0.000	0.000	0.000
124	A	122	TRP	0	0.058	0.027	107.451	0.023	0.023	0.000	0.000	0.000	0.000
125	A	123	PRO	0	0.008	0.013	113.029	0.011	0.011	0.000	0.000	0.000	0.000
126	A	124	ASN	0	-0.015	-0.022	116.637	0.023	0.023	0.000	0.000	0.000	0.000
127	A	125	HIS	0	-0.008	0.000	113.820	0.010	0.010	0.000	0.000	0.000	0.000
128	A	126	GLU	-1	-0.834	-0.898	113.483	-2.866	-2.866	0.000	0.000	0.000	0.000
129	A	127	THR	0	0.029	-0.002	109.072	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	128	SER	0	-0.132	-0.073	108.658	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	129	LEU	0	0.023	0.004	109.267	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	130	GLY	0	0.011	0.030	107.702	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.049	-0.025	104.918	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.003	-0.009	102.868	0.021	0.021	0.000	0.000	0.000	0.000
135	A	133	ALA	0	0.012	-0.001	102.598	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	134	ALA	0	-0.003	0.013	99.670	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.063	0.034	97.055	0.024	0.024	0.000	0.000	0.000	0.000
138	A	137	TYR	0	0.049	0.003	94.345	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	138	GLN	0	0.006	0.024	96.716	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.003	0.001	98.961	0.033	0.033	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.017	-0.010	100.726	0.018	0.018	0.000	0.000	0.000	0.000
142	A	141	SER	0	-0.001	0.001	101.661	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.052	-0.038	100.195	0.013	0.013	0.000	0.000	0.000	0.000
144	A	143	PHE	0	0.074	0.006	100.898	0.011	0.011	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.017	0.005	94.634	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.878	0.945	95.691	3.407	3.407	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.006	0.007	93.811	0.047	0.047	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.010	0.013	98.110	0.008	0.008	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.007	-0.003	100.993	0.009	0.009	0.000	0.000	0.000	0.000
150	A	149	TRP	0	-0.026	-0.018	104.648	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.005	0.009	106.339	0.020	0.020	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.019	-0.014	109.868	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.815	0.902	112.914	2.753	2.753	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.900	0.948	116.464	2.794	2.794	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.031	-0.019	118.940	0.027	0.027	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.775	-0.868	121.352	-2.681	-2.681	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.014	-0.011	121.390	0.016	0.016	0.000	0.000	0.000	0.000
158	A	157	TYR	0	0.034	0.021	111.324	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.002	0.015	118.282	0.006	0.006	0.000	0.000	0.000	0.000
160	A	159	THR	0	-0.018	-0.029	115.728	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	160	ILE	0	-0.012	0.015	110.843	0.012	0.012	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.878	0.919	112.887	2.812	2.812	0.000	0.000	0.000	0.000
163	A	162	ILE	0	-0.003	0.010	108.477	0.016	0.016	0.000	0.000	0.000	0.000
164	A	163	SER	0	0.001	-0.001	107.547	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	164	TYR	0	0.029	0.023	100.240	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ASN	0	0.018	0.001	103.240	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	166	ASN	0	0.013	0.000	95.764	0.009	0.009	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.007	-0.001	99.884	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.067	-0.029	95.545	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.934	0.958	92.619	3.484	3.484	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.866	-0.939	90.307	-3.560	-3.560	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.827	-0.916	90.558	-3.521	-3.521	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.032	-0.019	92.006	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.010	0.012	90.000	0.022	0.022	0.000	0.000	0.000	0.000
175	A	174	ILE	0	0.015	0.002	93.442	0.015	0.015	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.021	-0.007	92.783	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	176	TRP	0	-0.015	0.000	97.187	0.023	0.023	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.042	0.012	99.383	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.048	-0.005	101.636	0.038	0.038	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.007	0.028	103.404	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.037	-0.018	102.504	0.068	0.068	0.000	0.000	0.000	0.000
182	A	181	SER	0	0.044	0.013	106.292	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.052	-0.074	107.218	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	183	ASN	0	0.005	-0.002	109.916	0.026	0.026	0.000	0.000	0.000	0.000
185	A	184	ALA	0	0.083	0.030	113.699	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.029	0.042	116.790	0.014	0.014	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.769	-0.882	109.397	-2.991	-2.991	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.043	-0.001	112.570	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.012	-0.023	115.018	0.026	0.026	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.063	-0.027	115.835	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.043	0.032	110.403	0.006	0.006	0.000	0.000	0.000	0.000
192	A	191	TYR	0	0.059	-0.009	108.831	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.791	0.915	115.514	2.658	2.658	0.000	0.000	0.000	0.000
194	A	193	ASN	0	-0.071	-0.064	117.160	0.043	0.043	0.000	0.000	0.000	0.000
195	A	194	PRO	0	0.011	0.013	116.843	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.892	-0.948	115.895	-2.797	-2.797	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.084	-0.050	112.683	0.006	0.006	0.000	0.000	0.000	0.000
198	A	197	TYR	0	-0.041	-0.060	110.681	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	198	VAL	0	-0.004	0.022	105.775	0.010	0.010	0.000	0.000	0.000	0.000
200	A	199	SER	0	-0.062	-0.038	107.223	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	200	VAL	0	0.028	0.005	102.527	0.009	0.009	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.021	0.022	104.818	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	202	THR	0	0.001	-0.005	99.884	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	203	SER	0	-0.041	-0.042	100.240	0.011	0.011	0.000	0.000	0.000	0.000
205	A	204	THR	0	-0.058	-0.022	96.556	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.036	-0.014	99.218	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	206	ASN	0	0.021	0.002	101.118	0.046	0.046	0.000	0.000	0.000	0.000
208	A	207	GLN	0	0.031	0.021	100.392	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.950	0.966	104.409	2.958	2.958	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.046	0.001	102.381	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.045	0.003	106.506	0.031	0.031	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.014	0.016	107.507	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.946	0.965	101.924	3.216	3.216	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.015	0.000	107.757	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.005	0.006	107.191	0.013	0.013	0.000	0.000	0.000	0.000
216	A	215	THR	0	0.013	0.006	107.644	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.809	0.896	102.741	3.079	3.079	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.050	0.032	99.658	0.025	0.025	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.007	-0.007	101.567	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	219	VAL	0	0.013	0.006	95.604	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	220	ASN	0	-0.008	-0.016	94.697	0.014	0.014	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.045	0.031	98.191	0.018	0.018	0.000	0.000	0.000	0.000
223	A	222	GLN	0	0.014	0.000	101.239	0.024	0.024	0.000	0.000	0.000	0.000
224	A	223	SER	0	-0.020	-0.006	101.907	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	224	GLY	0	-0.008	0.021	104.231	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.839	0.904	98.777	3.222	3.222	0.000	0.000	0.000	0.000
227	A	226	MET	0	-0.012	-0.002	100.356	0.027	0.027	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.839	-0.890	98.776	-3.308	-3.308	0.000	0.000	0.000	0.000
229	A	228	PHE	0	0.013	-0.014	96.243	0.036	0.036	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.015	-0.021	96.700	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	230	TRP	0	0.009	-0.006	89.642	0.008	0.008	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.012	0.004	94.991	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.003	0.003	90.656	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.040	-0.002	94.205	0.017	0.017	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.986	0.989	91.632	3.517	3.517	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.022	0.007	94.365	0.041	0.041	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.048	-0.030	97.420	0.004	0.004	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.795	-0.850	99.782	-3.196	-3.196	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.046	-0.040	101.529	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	ILE	0	-0.026	-0.001	100.573	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	HIS	0	-0.016	-0.015	103.797	0.047	0.047	0.000	0.000	0.000	0.000
242	A	241	PHE	0	0.020	0.001	102.088	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.801	-0.883	108.034	-2.822	-2.822	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.005	-0.012	109.939	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	244	ASN	0	0.022	0.014	112.036	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.050	0.026	112.656	0.028	0.028	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.034	-0.020	108.532	0.009	0.009	0.000	0.000	0.000	0.000
248	A	247	PHE	0	0.038	0.024	104.741	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.043	-0.017	101.910	0.012	0.012	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.044	0.028	103.117	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	250	PRO	0	0.042	0.012	100.707	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.824	-0.890	101.026	-3.141	-3.141	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.017	-0.026	96.836	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	ALA	0	-0.016	0.006	96.213	0.005	0.005	0.000	0.000	0.000	0.000
255	A	254	TYR	0	-0.029	-0.027	90.722	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.843	0.930	91.246	3.488	3.488	0.000	0.000	0.000	0.000
257	A	256	ILE	0	-0.012	-0.019	87.502	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.009	0.010	84.014	0.022	0.022	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.883	0.954	80.384	3.976	3.976	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.953	0.975	77.871	4.149	4.149	0.000	0.000	0.000	0.000
261	A	260	GLY	0	-0.017	-0.007	77.113	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	261	ASP	-1	-0.889	-0.945	76.561	-4.053	-4.053	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.034	-0.032	74.289	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	263	THR	0	0.065	0.025	73.671	0.033	0.033	0.000	0.000	0.000	0.000
265	A	264	ILE	0	-0.015	-0.001	76.397	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	265	MET	0	-0.051	0.000	70.435	-0.050	-0.050	0.000	0.000	0.000	0.000
267	A	266	LYS	1	0.820	0.889	74.167	4.127	4.127	0.000	0.000	0.000	0.000
268	A	267	SER	0	0.013	-0.025	70.882	-0.071	-0.071	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.794	-0.884	73.361	-4.203	-4.203	0.000	0.000	0.000	0.000
270	A	269	MET	0	-0.078	0.001	66.955	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.886	-0.952	71.893	-4.221	-4.221	0.000	0.000	0.000	0.000
272	A	271	TYR	0	-0.077	-0.081	71.405	-0.051	-0.051	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.013	-0.003	68.171	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	HIS	0	-0.018	-0.018	67.606	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.035	0.022	65.368	0.103	0.103	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.008	-0.008	63.494	-0.132	-0.132	0.000	0.000	0.000	0.000
277	A	277	LYS	1	1.011	1.010	60.527	5.350	5.350	0.000	0.000	0.000	0.000
278	A	278	CYS	0	-0.049	-0.005	61.742	0.011	0.011	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.033	0.015	63.959	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.022	63.397	0.019	0.019	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.045	0.003	66.555	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.009	0.012	62.798	0.054	0.054	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.016	0.017	63.962	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.032	0.007	63.687	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.003	-0.008	56.831	-0.075	-0.075	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.018	-0.010	56.525	0.094	0.094	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.035	-0.050	53.552	-0.082	-0.082	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.017	0.009	52.292	0.085	0.085	0.000	0.000	0.000	0.000
289	A	289	MET	0	0.001	0.021	49.096	-0.100	-0.100	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.004	0.010	51.628	0.130	0.130	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.009	-0.009	52.060	0.137	0.137	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.024	0.010	54.680	-0.129	-0.129	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.000	-0.013	54.963	0.074	0.074	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.007	0.027	57.093	0.056	0.056	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.054	0.004	60.227	0.062	0.062	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.006	0.006	63.769	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.030	-0.010	65.645	0.035	0.035	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.038	-0.028	63.647	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.003	0.006	67.023	0.047	0.047	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.027	-0.005	66.691	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.979	-0.974	62.594	-5.107	-5.107	0.000	0.000	0.000	0.000
302	A	303	PRO	0	0.010	0.011	56.932	0.012	0.012	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.908	0.951	57.932	5.424	5.424	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.018	0.014	58.342	-0.069	-0.069	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.005	-0.010	55.197	0.019	0.019	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.978	0.989	58.009	5.246	5.246	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.003	-0.002	51.764	-0.072	-0.072	0.000	0.000	0.000	0.000
308	A	309	ASN	0	0.035	0.015	51.652	0.139	0.139	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.948	0.970	44.983	6.958	6.958	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.037	-0.012	48.175	0.076	0.076	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.006	0.001	41.728	-0.024	-0.024	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.017	0.017	42.298	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.046	0.015	36.703	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.060	-0.037	37.162	0.067	0.067	0.000	0.000	0.000	0.000
315	A	316	GLY	0	-0.022	-0.004	33.041	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	317	LEU	0	0.032	0.015	27.173	0.193	0.193	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.803	0.852	29.675	9.713	9.713	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.051	-0.038	28.295	-0.715	-0.715	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.018	-0.010	24.593	0.309	0.309	0.000	0.000	0.000	0.000
320	A	321	PRO	-1	-0.923	-0.953	24.186	-12.932	-12.932	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:LEU)