FMO DATABASE

FMODB ID: 8G1GY

Calculation Name: 2IU8-C-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-diphosphate-n-acetylglucosamine | palmitic acid | sulfate ion | beta-mercaptoethanol | 1,2-ethanediol

Ligand 3-letter code: UD1 | PLM | SO4 | BME | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IU8

Chain ID: C

ChEMBL ID:

UniProt ID: P0CD76

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	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4511107.635338
FMO2-HF: Nuclear repulsion	4380251.915284
FMO2-HF: Total energy	-130855.720054
FMO2-MP2: Total energy	-131240.009303

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:GLN)

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

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.
-62.713	-60.476	-0.022	-0.882	-1.331	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.926

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	THR	0	-0.013	-0.011	3.854	2.354	4.103	-0.019	-0.836	-0.894	-0.001
27	A	29	GLY	0	0.043	0.027	4.990	-4.738	-4.587	-0.001	-0.006	-0.143	0.000
94	A	96	PHE	0	-0.106	-0.053	4.152	-7.630	-7.506	-0.001	-0.029	-0.093	0.000
95	A	97	ILE	0	-0.026	-0.010	4.740	-5.334	-5.121	-0.001	-0.011	-0.201	0.000
4	A	6	TYR	0	0.020	0.015	6.327	-0.549	-0.549	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.027	0.010	10.265	0.977	0.977	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.003	-0.007	13.636	-0.232	-0.232	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.908	-0.947	15.989	-14.319	-14.319	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.027	0.020	11.373	0.675	0.675	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.018	-0.006	11.453	-0.540	-0.540	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.007	0.002	14.568	0.348	0.348	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.860	-0.928	18.297	-14.597	-14.597	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.081	-0.032	12.865	0.307	0.307	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.010	-0.023	14.739	0.485	0.485	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.805	0.910	17.869	16.333	16.333	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.047	-0.015	20.128	0.681	0.681	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.820	-0.870	21.874	-11.200	-11.200	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.026	0.000	20.873	-0.350	-0.350	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.024	-0.011	22.811	0.767	0.767	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.049	0.023	22.731	-0.405	-0.405	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.008	-0.011	19.143	0.420	0.420	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.091	0.056	19.065	-0.790	-0.790	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.017	0.002	17.469	-0.941	-0.941	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.058	-0.041	14.816	-0.350	-0.350	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.013	-0.005	10.749	-0.538	-0.538	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.049	-0.011	9.888	0.624	0.624	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.061	-0.057	5.124	-2.286	-2.286	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.038	-0.009	7.573	2.007	2.007	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.869	-0.919	11.117	-19.669	-19.669	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.847	-0.877	13.783	-13.267	-13.267	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.045	-0.026	17.634	0.119	0.119	0.000	0.000	0.000	0.000
32	A	34	GLU	0	-0.137	-0.123	19.981	0.249	0.249	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.872	-0.927	17.122	-13.679	-13.679	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.067	-0.020	15.001	-0.643	-0.643	0.000	0.000	0.000	0.000
35	A	37	LYS	1	1.016	1.008	10.421	21.756	21.756	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.057	-0.001	14.412	-0.828	-0.828	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.048	-0.016	9.459	-0.265	-0.265	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.028	0.028	9.542	-1.689	-1.689	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.012	0.005	10.482	1.451	1.451	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.019	-0.020	13.497	0.102	0.102	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.025	-0.011	16.636	0.296	0.296	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.027	-0.004	20.047	0.379	0.379	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.862	-0.952	23.836	-11.662	-11.662	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.003	-0.019	25.755	0.601	0.601	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.934	-0.950	28.710	-8.704	-8.704	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.886	0.926	31.172	8.948	8.948	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.089	0.043	24.293	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.019	0.002	26.976	-0.233	-0.233	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.879	0.934	29.045	9.104	9.104	0.000	0.000	0.000	0.000
50	A	52	HIS	0	0.079	0.035	24.252	0.128	0.128	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.046	0.042	23.723	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.931	0.959	25.144	9.177	9.177	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.037	-0.031	26.080	0.009	0.009	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.030	0.038	20.454	-0.303	-0.303	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.916	-0.972	19.000	-13.372	-13.372	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.032	-0.005	16.395	-0.604	-0.604	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.022	0.019	14.750	0.663	0.663	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.024	-0.016	15.041	0.265	0.265	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.022	0.001	16.749	-0.278	-0.278	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.008	0.010	15.828	0.711	0.711	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.015	-0.011	20.215	0.454	0.454	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.071	0.039	24.006	0.073	0.073	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.849	0.885	26.953	11.185	11.185	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.008	-0.007	29.735	0.169	0.169	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.022	0.008	28.292	0.375	0.375	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.015	0.015	26.873	0.181	0.181	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.034	0.016	29.174	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.865	0.930	32.022	9.453	9.453	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.000	-0.002	28.400	0.238	0.238	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.923	0.980	28.820	9.420	9.420	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.871	-0.939	29.895	-9.446	-9.446	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.044	-0.017	27.520	0.037	0.037	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.007	-0.001	26.763	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.852	0.928	22.394	11.723	11.723	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.019	-0.002	17.776	0.993	0.993	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.038	-0.026	20.500	-0.292	-0.292	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.040	0.015	16.551	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.019	-0.011	21.147	0.147	0.147	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.061	0.025	22.628	0.333	0.333	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.010	-0.026	24.715	0.394	0.394	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.899	-0.933	22.657	-12.957	-12.957	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.003	-0.004	24.150	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.004	-0.016	21.894	-0.532	-0.532	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.014	0.023	20.061	-0.994	-0.994	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.037	0.013	19.081	-0.685	-0.685	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.013	-0.009	18.082	-0.705	-0.705	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.029	0.008	14.992	-1.130	-1.130	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.026	-0.023	14.348	-1.013	-1.013	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.873	0.928	13.760	13.835	13.835	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.035	-0.004	11.656	-1.236	-1.236	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.007	-0.001	9.810	-2.754	-2.754	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.877	-0.930	8.946	-23.042	-23.042	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.061	-0.010	7.236	-1.435	-1.435	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.022	-0.011	6.866	0.946	0.946	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.023	0.010	9.361	1.096	1.096	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.017	-0.005	11.637	-1.530	-1.530	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.813	-0.883	14.177	-13.992	-13.992	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.053	-0.064	17.505	-0.538	-0.538	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.015	0.011	19.538	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.066	-0.039	20.144	0.502	0.502	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.022	0.015	22.121	0.237	0.237	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.023	0.017	23.951	0.390	0.390	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.039	0.017	27.250	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	108	HIS	0	0.066	0.052	27.559	0.338	0.338	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.004	-0.019	30.321	0.294	0.294	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.042	-0.029	31.761	0.261	0.261	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.016	0.007	32.630	0.137	0.137	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.025	-0.010	34.568	0.213	0.213	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.045	0.020	34.939	0.007	0.007	0.000	0.000	0.000	0.000
112	A	114	HIS	0	0.004	0.021	39.275	0.118	0.118	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.018	-0.008	42.675	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.013	-0.016	44.736	0.054	0.054	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.065	-0.019	40.276	0.052	0.052	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.011	-0.003	39.316	0.011	0.011	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.029	-0.023	34.373	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.841	-0.900	34.368	-8.290	-8.290	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.846	-0.916	31.859	-10.008	-10.008	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.089	-0.087	26.946	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.002	0.024	27.171	-0.435	-0.435	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.083	-0.030	25.177	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.005	-0.014	27.238	0.225	0.225	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.742	-0.851	23.637	-12.847	-12.847	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.003	-0.011	27.019	0.428	0.428	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.004	-0.001	29.938	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.000	0.033	31.376	0.203	0.203	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.037	-0.025	33.382	0.200	0.200	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.008	0.008	35.961	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.039	-0.017	38.552	0.245	0.245	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.014	-0.005	42.264	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	HIS	0	-0.017	-0.038	44.895	0.043	0.043	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.023	0.016	39.918	0.031	0.031	0.000	0.000	0.000	0.000
134	A	136	HIS	0	-0.059	-0.041	37.758	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.007	-0.009	32.985	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.073	0.029	34.180	0.026	0.026	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.052	0.034	31.234	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.009	-0.013	26.256	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.054	0.004	26.591	-0.306	-0.306	0.000	0.000	0.000	0.000
140	A	142	HIS	1	0.862	0.945	22.949	12.846	12.846	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.022	-0.017	26.696	0.195	0.195	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.033	0.018	26.921	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.022	-0.037	27.064	0.432	0.432	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.008	-0.008	28.828	0.013	0.013	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.047	-0.019	30.339	0.265	0.265	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.048	-0.019	32.997	0.134	0.134	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.040	0.026	33.825	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.044	0.014	37.740	0.174	0.174	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.007	-0.016	41.465	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.053	-0.038	44.598	0.093	0.093	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.043	-0.014	40.249	0.141	0.141	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.003	-0.001	39.188	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.000	0.002	32.542	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.033	0.026	34.551	0.013	0.013	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.886	-0.959	31.096	-9.955	-9.955	0.000	0.000	0.000	0.000
156	A	158	HIS	0	0.014	-0.002	26.153	-0.304	-0.304	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.016	-0.001	26.864	-0.344	-0.344	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.083	-0.055	21.208	0.099	0.099	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.016	-0.012	26.551	0.152	0.152	0.000	0.000	0.000	0.000
160	A	162	HIS	0	0.076	0.028	21.955	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.034	0.007	25.133	0.476	0.476	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.870	0.949	28.165	9.703	9.703	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.037	0.005	30.251	0.246	0.246	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.023	-0.018	32.918	0.142	0.142	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.042	0.029	34.327	0.138	0.138	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.828	0.873	38.024	7.169	7.169	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.790	-0.869	41.840	-7.039	-7.039	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.894	0.960	44.662	6.513	6.513	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.040	-0.014	39.245	0.118	0.118	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.006	0.005	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.014	-0.012	33.572	0.018	0.018	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.034	0.028	35.698	0.034	0.034	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.901	0.941	32.045	8.702	8.702	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.814	0.891	27.451	10.220	10.220	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.005	0.022	28.472	-0.171	-0.171	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.015	-0.001	23.663	-0.246	-0.246	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.032	-0.019	27.797	0.360	0.360	0.000	0.000	0.000	0.000
178	A	180	GLN	0	0.045	0.020	23.539	-0.383	-0.383	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.045	0.009	25.607	0.455	0.455	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.040	-0.027	28.536	0.165	0.165	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.010	0.011	31.945	0.335	0.335	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.030	-0.020	33.873	0.085	0.085	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.043	0.020	34.869	0.124	0.124	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.036	0.019	38.820	0.079	0.079	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.000	-0.024	42.328	0.083	0.083	0.000	0.000	0.000	0.000
186	A	188	CYS	0	-0.077	-0.054	43.786	0.140	0.140	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.087	0.047	47.584	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.002	0.017	49.034	0.117	0.117	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.001	-0.007	50.778	0.076	0.076	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.018	-0.019	52.179	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.009	-0.008	57.367	0.046	0.046	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.001	-0.003	61.130	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.056	-0.042	62.903	0.078	0.078	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.041	0.002	66.255	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.014	0.012	68.470	0.026	0.026	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.045	0.026	65.291	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	199	GLN	0	-0.017	-0.004	62.703	-0.127	-0.127	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.076	0.054	58.558	0.053	0.053	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.898	0.958	59.908	5.021	5.021	0.000	0.000	0.000	0.000
200	A	202	HIS	0	0.055	0.015	51.915	0.013	0.013	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.019	0.002	55.319	0.102	0.102	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.966	0.983	52.988	5.656	5.656	0.000	0.000	0.000	0.000
203	A	205	HIS	0	-0.074	-0.023	50.112	0.093	0.093	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.021	-0.032	50.479	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.003	0.021	49.987	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.938	0.973	45.333	6.547	6.547	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.016	0.010	40.525	0.100	0.100	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.022	-0.012	41.295	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.000	0.009	34.888	0.057	0.057	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.818	-0.910	37.341	-7.861	-7.861	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.773	-0.894	33.759	-9.231	-9.231	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.816	-0.897	29.921	-10.152	-10.152	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.043	-0.002	30.422	-0.187	-0.187	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.856	-0.912	25.732	-12.195	-12.195	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.019	-0.018	29.803	0.377	0.377	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.058	0.026	28.999	-0.317	-0.317	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.030	0.001	28.180	0.254	0.254	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.070	-0.046	30.227	0.205	0.205	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.015	0.007	33.451	0.302	0.302	0.000	0.000	0.000	0.000
220	A	222	THR	0	-0.018	-0.012	35.298	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.039	0.019	36.603	0.068	0.068	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.784	-0.847	40.575	-7.107	-7.107	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.749	0.886	44.297	7.024	7.024	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.058	0.024	46.431	0.122	0.122	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.948	0.964	49.667	5.538	5.538	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.007	-0.020	52.950	0.052	0.052	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.953	0.992	51.703	5.746	5.746	0.000	0.000	0.000	0.000
228	A	230	HIS	0	0.046	0.009	46.512	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	231	SER	0	-0.012	-0.028	43.997	0.175	0.175	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.050	-0.025	41.713	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.009	0.011	36.086	0.053	0.053	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.868	0.926	38.375	7.352	7.352	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.887	-0.953	35.629	-8.710	-8.710	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.010	-0.004	32.035	0.097	0.097	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.053	-0.021	31.998	-0.257	-0.257	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.772	0.878	27.747	10.717	10.717	0.000	0.000	0.000	0.000
237	A	239	ILE	0	-0.023	-0.023	31.563	0.277	0.277	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.723	-0.842	29.365	-10.708	-10.708	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.016	-0.008	27.223	0.203	0.203	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.056	-0.034	31.542	0.184	0.184	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.002	0.014	34.586	0.252	0.252	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.006	0.010	36.813	-0.121	-0.121	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.016	-0.010	38.408	0.107	0.107	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.028	0.021	41.616	0.053	0.053	0.000	0.000	0.000	0.000
245	A	247	HIS	0	0.016	-0.002	45.254	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	248	GLN	0	-0.054	-0.057	47.290	0.151	0.151	0.000	0.000	0.000	0.000
247	A	249	VAL	0	-0.030	0.024	43.443	0.114	0.114	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.902	-0.946	44.119	-6.952	-6.952	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.011	-0.013	38.229	0.072	0.072	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.036	0.018	40.558	-0.087	-0.087	0.000	0.000	0.000	0.000
251	A	253	GLN	0	0.029	0.023	37.990	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	254	HIS	0	0.009	-0.008	33.871	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.014	-0.001	35.291	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.027	-0.015	29.167	-0.222	-0.222	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.026	-0.017	33.738	0.323	0.323	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.022	0.007	31.473	-0.245	-0.245	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.038	0.008	31.195	0.301	0.301	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.031	-0.022	33.240	0.262	0.262	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.012	0.024	36.591	0.253	0.253	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.008	-0.007	38.636	-0.083	-0.083	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.041	-0.012	40.908	0.139	0.139	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.019	0.002	44.068	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.038	0.003	47.496	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.084	-0.059	49.187	0.158	0.158	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.022	-0.012	46.456	0.160	0.160	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.955	0.979	46.633	6.448	6.448	0.000	0.000	0.000	0.000
267	A	269	ILE	0	-0.017	-0.015	40.705	0.078	0.078	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.065	0.039	43.635	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.022	-0.033	40.426	-0.248	-0.248	0.000	0.000	0.000	0.000
270	A	272	HIS	0	0.020	0.009	36.116	0.314	0.314	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.056	-0.005	38.363	0.032	0.032	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.001	0.001	34.252	-0.223	-0.223	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.019	-0.013	36.939	0.275	0.275	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.040	0.021	35.805	-0.267	-0.267	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.060	0.021	35.152	0.136	0.136	0.000	0.000	0.000	0.000
276	A	278	GLN	0	-0.026	-0.029	35.959	0.351	0.351	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.038	0.010	38.971	0.227	0.227	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.016	0.014	41.336	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.031	-0.017	42.675	0.154	0.154	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.010	-0.031	46.215	0.040	0.040	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.046	0.047	49.075	-0.096	-0.096	0.000	0.000	0.000	0.000
282	A	284	HIS	0	-0.049	-0.031	51.010	0.105	0.105	0.000	0.000	0.000	0.000
283	A	285	ILE	0	-0.039	-0.001	49.055	0.114	0.114	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.037	-0.033	49.295	-0.081	-0.081	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.031	-0.015	44.186	0.085	0.085	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.021	0.012	46.291	-0.072	-0.072	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.775	-0.890	43.435	-7.194	-7.194	0.000	0.000	0.000	0.000
288	A	290	HIS	0	-0.026	-0.006	39.283	0.089	0.089	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.044	-0.004	41.866	0.065	0.065	0.000	0.000	0.000	0.000
290	A	292	ILE	0	0.011	0.008	37.637	-0.175	-0.175	0.000	0.000	0.000	0.000
291	A	293	MET	0	-0.030	-0.007	40.356	0.255	0.255	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.013	-0.002	39.027	-0.176	-0.176	0.000	0.000	0.000	0.000
293	A	295	ALA	0	0.048	0.031	36.786	0.075	0.075	0.000	0.000	0.000	0.000
294	A	296	GLN	0	-0.079	-0.039	38.814	0.285	0.285	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.073	-0.037	41.757	0.246	0.246	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.048	0.019	44.082	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.012	-0.004	45.595	0.166	0.166	0.000	0.000	0.000	0.000
298	A	300	THR	0	0.015	0.016	48.404	0.012	0.012	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.906	0.940	51.690	5.781	5.781	0.000	0.000	0.000	0.000
300	A	302	SER	0	0.052	0.030	51.147	-0.124	-0.124	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.012	0.017	46.434	0.090	0.090	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.003	-0.013	49.496	-0.099	-0.099	0.000	0.000	0.000	0.000
303	A	305	SER	0	0.041	0.028	49.700	0.051	0.051	0.000	0.000	0.000	0.000
304	A	306	PRO	0	0.054	0.040	44.765	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.005	0.002	43.646	0.125	0.125	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.003	-0.001	39.935	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	309	TYR	0	-0.031	-0.037	43.169	0.271	0.271	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.037	0.013	43.294	-0.218	-0.218	0.000	0.000	0.000	0.000
309	A	311	GLY	0	0.014	0.012	44.975	0.178	0.178	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.034	0.030	47.016	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	313	PRO	0	-0.006	-0.006	49.417	0.070	0.070	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.005	0.006	47.597	0.009	0.009	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.804	0.894	48.724	6.134	6.134	0.000	0.000	0.000	0.000
314	A	316	PRO	0	0.069	0.030	47.925	-0.167	-0.167	0.000	0.000	0.000	0.000
315	A	317	TYR	0	0.032	0.012	41.888	0.081	0.081	0.000	0.000	0.000	0.000
316	A	318	GLN	0	0.009	-0.006	46.053	0.097	0.097	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.872	-0.925	48.626	-5.783	-5.783	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.045	0.009	45.101	0.084	0.084	0.000	0.000	0.000	0.000
319	A	321	HIS	0	-0.015	0.014	44.829	0.116	0.116	0.000	0.000	0.000	0.000
320	A	322	ARG	1	0.975	0.984	47.916	5.707	5.707	0.000	0.000	0.000	0.000
321	A	323	GLN	0	-0.007	-0.006	51.504	0.046	0.046	0.000	0.000	0.000	0.000
322	A	324	VAL	0	0.043	0.020	46.958	0.087	0.087	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.021	-0.015	50.058	0.048	0.048	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.877	0.938	51.346	5.781	5.781	0.000	0.000	0.000	0.000
325	A	327	VAL	0	0.052	0.026	52.735	0.088	0.088	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.959	0.969	46.484	6.537	6.537	0.000	0.000	0.000	0.000
327	A	329	ASN	0	-0.065	-0.025	52.929	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.044	0.023	56.009	0.099	0.099	0.000	0.000	0.000	0.000
329	A	331	PRO	0	0.053	0.033	56.504	0.090	0.090	0.000	0.000	0.000	0.000
330	A	332	ARG	1	0.989	0.994	57.465	5.474	5.474	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.085	-0.041	60.238	0.069	0.069	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.880	-0.939	62.382	-4.889	-4.889	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.915	-0.967	60.481	-5.119	-5.119	0.000	0.000	0.000	0.000
334	A	336	ARG	1	0.874	0.929	62.572	5.036	5.036	0.000	0.000	0.000	0.000
335	A	337	ILE	0	0.009	0.028	66.161	0.056	0.056	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.086	0.043	67.996	0.077	0.077	0.000	0.000	0.000	0.000
337	A	339	ALA	0	-0.066	-0.038	68.360	0.068	0.068	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.042	-0.026	70.063	0.060	0.060	0.000	0.000	0.000	0.000
339	A	341	GLU	-1	-0.913	-0.961	71.984	-4.357	-4.357	0.000	0.000	0.000	0.000
340	A	342	LYS	1	0.924	0.963	72.522	4.407	4.407	0.000	0.000	0.000	0.000
341	A	343	LEU	0	-0.036	-0.017	73.620	0.051	0.051	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.001	0.003	76.742	0.046	0.046	0.000	0.000	0.000	0.000
343	A	345	GLN	0	-0.037	-0.020	78.651	0.024	0.024	0.000	0.000	0.000	0.000
344	A	346	LYS	1	0.853	0.927	80.377	3.952	3.952	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.006	-0.011	83.766	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	348	GLU	-2	-1.896	-1.919	86.656	-7.016	-7.016	0.000	0.000	0.000	0.000

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