FMO DATABASE

FMODB ID: LVK29

Calculation Name: 4XQO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-acetyl-alpha-neuraminic acid | 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-galactopyranose

Ligand 3-letter code: SIA | NAG | GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XQO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A059

Base Structure: X-ray

Registration Date: 2025-10-05

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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4045971.066315
FMO2-HF: Nuclear repulsion	3921925.375792
FMO2-HF: Total energy	-124045.690523
FMO2-MP2: Total energy	-124399.449401

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-0.144	2.231	-0.02	-1.116	-1.239	0

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.019

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].
3	A	13	ILE	0	0.062	0.049	3.855	1.476	3.851	-0.020	-1.116	-1.239
4	A	14	CYS	0	-0.033	-0.023	6.535	-1.210	-1.210	0.000	0.000	0.000
5	A	15	LEU	0	0.021	0.009	10.024	0.560	0.560	0.000	0.000	0.000
6	A	16	GLY	0	0.023	0.011	13.685	-0.218	-0.218	0.000	0.000	0.000
7	A	17	HIS	0	-0.050	-0.014	16.856	0.077	0.077	0.000	0.000	0.000
8	A	18	HIS	0	-0.021	-0.016	19.895	0.004	0.004	0.000	0.000	0.000
9	A	19	ALA	0	0.037	0.027	22.072	-0.038	-0.038	0.000	0.000	0.000
10	A	20	VAL	0	-0.042	-0.028	24.339	0.051	0.051	0.000	0.000	0.000
11	A	21	ALA	0	0.034	0.012	27.484	-0.031	-0.031	0.000	0.000	0.000
12	A	22	ASN	0	-0.046	-0.022	29.233	-0.003	-0.003	0.000	0.000	0.000
13	A	23	GLY	0	0.060	0.044	31.954	0.013	0.013	0.000	0.000	0.000
14	A	24	THR	0	-0.045	-0.034	32.461	0.029	0.029	0.000	0.000	0.000
15	A	25	ILE	0	-0.003	0.006	35.359	-0.015	-0.015	0.000	0.000	0.000
16	A	26	VAL	0	-0.044	-0.026	35.966	0.028	0.028	0.000	0.000	0.000
17	A	27	LYS	1	0.925	0.970	38.691	0.209	0.209	0.000	0.000	0.000
18	A	28	THR	0	-0.056	-0.045	36.273	-0.003	-0.003	0.000	0.000	0.000
19	A	29	LEU	0	-0.001	-0.016	39.744	0.006	0.006	0.000	0.000	0.000
20	A	30	THR	0	-0.010	0.001	36.529	0.011	0.011	0.000	0.000	0.000
21	A	31	ASN	0	0.014	0.010	35.736	0.012	0.012	0.000	0.000	0.000
22	A	32	GLU	-1	-0.914	-0.943	39.317	-0.268	-0.268	0.000	0.000	0.000
23	A	33	GLN	0	-0.045	-0.036	39.057	0.009	0.009	0.000	0.000	0.000
24	A	34	GLU	0	-0.032	-0.070	33.067	-0.031	-0.031	0.000	0.000	0.000
25	A	35	GLU	-1	-0.833	-0.900	30.482	-0.451	-0.451	0.000	0.000	0.000
26	A	36	VAL	0	-0.038	-0.031	31.319	-0.035	-0.035	0.000	0.000	0.000
27	A	37	THR	0	-0.038	-0.019	28.320	0.015	0.015	0.000	0.000	0.000
28	A	38	ASN	0	0.023	0.001	30.365	0.023	0.023	0.000	0.000	0.000
29	A	39	ALA	0	0.005	0.012	33.648	-0.013	-0.013	0.000	0.000	0.000
30	A	40	THR	0	-0.016	-0.002	37.170	0.018	0.018	0.000	0.000	0.000
31	A	41	GLU	-1	-0.703	-0.839	40.493	-0.176	-0.176	0.000	0.000	0.000
32	A	42	THR	0	-0.065	-0.041	43.760	0.009	0.009	0.000	0.000	0.000
33	A	43	VAL	0	-0.062	-0.037	46.220	0.009	0.009	0.000	0.000	0.000
34	A	44	GLU	-1	-0.823	-0.899	49.405	-0.090	-0.090	0.000	0.000	0.000
35	A	45	SER	0	-0.012	-0.016	50.670	0.001	0.001	0.000	0.000	0.000
36	A	46	THR	0	-0.048	-0.029	52.046	0.005	0.005	0.000	0.000	0.000
37	A	47	GLY	0	0.018	-0.009	54.625	0.000	0.000	0.000	0.000	0.000
38	A	48	ILE	0	-0.036	-0.023	57.687	0.001	0.001	0.000	0.000	0.000
39	A	49	ASN	0	-0.017	-0.002	59.540	0.003	0.003	0.000	0.000	0.000
40	A	50	ARG	1	0.937	0.981	62.865	0.031	0.031	0.000	0.000	0.000
41	A	51	LEU	0	-0.018	0.011	63.904	-0.003	-0.003	0.000	0.000	0.000
42	A	52	CYS	0	-0.055	-0.014	60.598	0.004	0.004	0.000	0.000	0.000
43	A	53	MET	0	0.012	0.000	64.171	-0.002	-0.002	0.000	0.000	0.000
44	A	54	LYS	1	0.995	1.011	61.875	0.002	0.002	0.000	0.000	0.000
45	A	55	GLY	0	-0.063	-0.035	64.960	-0.001	-0.001	0.000	0.000	0.000
46	A	56	ARG	1	0.887	0.956	63.971	0.029	0.029	0.000	0.000	0.000
47	A	57	LYS	1	0.922	0.958	68.750	0.006	0.006	0.000	0.000	0.000
48	A	58	HIS	0	-0.005	-0.009	70.572	-0.003	-0.003	0.000	0.000	0.000
49	A	59	LYS	1	0.901	0.959	72.723	0.021	0.021	0.000	0.000	0.000
50	A	60	ASP	-1	-0.793	-0.875	74.401	-0.032	-0.032	0.000	0.000	0.000
51	A	61	LEU	0	0.015	0.000	76.013	0.002	0.002	0.000	0.000	0.000
52	A	62	GLY	0	0.004	0.011	77.889	0.001	0.001	0.000	0.000	0.000
53	A	63	ASN	0	0.028	0.004	79.315	-0.001	-0.001	0.000	0.000	0.000
54	A	64	CYS	0	-0.114	-0.019	81.911	-0.001	-0.001	0.000	0.000	0.000
55	A	65	HIS	0	0.053	0.027	80.798	0.001	0.001	0.000	0.000	0.000
56	A	66	PRO	0	0.078	0.008	79.508	0.002	0.002	0.000	0.000	0.000
57	A	67	ILE	0	0.000	0.004	82.501	0.001	0.001	0.000	0.000	0.000
58	A	68	GLY	0	0.032	0.008	85.834	0.001	0.001	0.000	0.000	0.000
59	A	69	MET	0	-0.007	0.004	81.062	0.002	0.002	0.000	0.000	0.000
60	A	70	LEU	0	-0.013	0.003	85.678	0.002	0.002	0.000	0.000	0.000
61	A	71	ILE	0	-0.004	-0.001	88.676	0.001	0.001	0.000	0.000	0.000
62	A	72	GLY	0	0.043	0.026	90.306	0.001	0.001	0.000	0.000	0.000
63	A	73	THR	0	0.003	-0.030	89.002	0.001	0.001	0.000	0.000	0.000
64	A	74	PRO	0	0.024	0.010	89.820	0.000	0.000	0.000	0.000	0.000
65	A	75	ALA	0	0.011	0.018	85.981	0.001	0.001	0.000	0.000	0.000
66	A	77	ASP	-1	-0.722	-0.831	86.823	-0.018	-0.018	0.000	0.000	0.000
67	A	78	LEU	0	-0.028	-0.010	84.061	0.001	0.001	0.000	0.000	0.000
68	A	79	HIS	0	-0.036	-0.040	80.631	0.001	0.001	0.000	0.000	0.000
69	A	80	LEU	0	-0.023	0.023	84.489	-0.001	-0.001	0.000	0.000	0.000
70	A	81	THR	0	-0.045	-0.013	85.677	0.000	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.010	0.000	81.923	0.000	0.000	0.000	0.000	0.000
72	A	83	MET	0	-0.013	-0.003	77.965	-0.001	-0.001	0.000	0.000	0.000
73	A	84	TRP	0	-0.067	-0.038	74.975	0.002	0.002	0.000	0.000	0.000
74	A	85	ASP	-1	-0.744	-0.839	70.350	-0.021	-0.021	0.000	0.000	0.000
75	A	86	THR	0	-0.064	-0.050	69.078	-0.004	-0.004	0.000	0.000	0.000
76	A	87	LEU	0	-0.008	0.006	71.891	0.003	0.003	0.000	0.000	0.000
77	A	88	ILE	0	0.002	-0.002	70.882	-0.003	-0.003	0.000	0.000	0.000
78	A	89	GLU	-1	-0.795	-0.886	74.030	-0.041	-0.041	0.000	0.000	0.000
79	A	90	ARG	1	0.763	0.832	71.181	0.033	0.033	0.000	0.000	0.000
80	A	91	GLU	-1	-0.892	-0.960	74.270	-0.048	-0.048	0.000	0.000	0.000
81	A	92	ASN	0	-0.022	-0.010	77.087	-0.001	-0.001	0.000	0.000	0.000
82	A	93	ALA	0	-0.020	0.000	79.945	0.003	0.003	0.000	0.000	0.000
83	A	94	ILE	0	-0.015	-0.012	81.707	-0.001	-0.001	0.000	0.000	0.000
84	A	95	ALA	0	-0.011	0.004	85.526	0.001	0.001	0.000	0.000	0.000
85	A	96	TYR	0	-0.004	-0.030	87.064	0.001	0.001	0.000	0.000	0.000
86	A	97	CYS	0	-0.069	-0.007	90.659	-0.001	-0.001	0.000	0.000	0.000
87	A	98	TYR	0	0.054	0.023	93.023	-0.001	-0.001	0.000	0.000	0.000
88	A	99	PRO	0	-0.010	0.005	93.833	-0.001	-0.001	0.000	0.000	0.000
89	A	100	GLY	0	0.048	0.003	93.242	0.001	0.001	0.000	0.000	0.000
90	A	101	ALA	0	0.036	0.036	90.627	-0.001	-0.001	0.000	0.000	0.000
91	A	102	THR	0	0.008	-0.003	88.414	0.002	0.002	0.000	0.000	0.000
92	A	103	VAL	0	0.039	0.030	88.882	-0.002	-0.002	0.000	0.000	0.000
93	A	104	ASN	0	0.024	0.004	85.882	0.000	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.032	0.019	84.192	0.000	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.722	-0.812	77.716	-0.050	-0.050	0.000	0.000	0.000
96	A	107	ALA	0	0.031	0.017	80.454	0.000	0.000	0.000	0.000	0.000
97	A	108	LEU	0	-0.033	-0.011	81.597	0.001	0.001	0.000	0.000	0.000
98	A	109	ARG	1	0.790	0.837	75.561	0.049	0.049	0.000	0.000	0.000
99	A	110	GLN	0	-0.048	-0.034	76.377	0.001	0.001	0.000	0.000	0.000
100	A	111	LYS	1	0.925	0.958	77.812	0.035	0.035	0.000	0.000	0.000
101	A	112	ILE	0	-0.030	-0.006	79.793	0.002	0.002	0.000	0.000	0.000
102	A	113	MET	0	-0.049	-0.005	74.544	0.003	0.003	0.000	0.000	0.000
103	A	114	GLU	-1	-0.867	-0.911	74.204	-0.044	-0.044	0.000	0.000	0.000
104	A	115	SER	0	-0.076	-0.045	75.577	0.002	0.002	0.000	0.000	0.000
105	A	116	GLY	0	0.024	0.015	76.120	-0.001	-0.001	0.000	0.000	0.000
106	A	117	GLY	0	0.048	0.009	76.873	0.003	0.003	0.000	0.000	0.000
107	A	118	ILE	0	-0.025	0.000	80.341	-0.001	-0.001	0.000	0.000	0.000
108	A	119	ASN	0	-0.051	-0.027	84.032	0.003	0.003	0.000	0.000	0.000
109	A	120	LYS	1	0.772	0.850	87.163	0.019	0.019	0.000	0.000	0.000
110	A	121	ILE	0	0.025	0.024	90.455	0.001	0.001	0.000	0.000	0.000
111	A	122	SER	0	0.000	-0.010	93.985	-0.001	-0.001	0.000	0.000	0.000
112	A	123	THR	0	-0.022	-0.024	97.553	0.001	0.001	0.000	0.000	0.000
113	A	124	GLY	0	0.016	0.012	99.564	0.000	0.000	0.000	0.000	0.000
114	A	125	PHE	0	-0.065	-0.036	101.240	0.000	0.000	0.000	0.000	0.000
115	A	126	THR	0	-0.011	-0.005	104.462	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.018	-0.005	104.823	-0.001	-0.001	0.000	0.000	0.000
117	A	128	GLY	0	0.066	0.044	110.619	0.001	0.001	0.000	0.000	0.000
118	A	129	SER	0	0.018	-0.012	114.026	-0.001	-0.001	0.000	0.000	0.000
119	A	129	SER	0	0.018	0.016	116.271	0.000	0.000	0.000	0.000	0.000
120	A	130	ILE	0	-0.021	0.004	109.635	-0.001	-0.001	0.000	0.000	0.000
121	A	131	ASN	0	-0.031	-0.008	109.369	0.001	0.001	0.000	0.000	0.000
122	A	132	SER	0	0.010	-0.012	106.485	-0.001	-0.001	0.000	0.000	0.000
123	A	133	ALA	0	0.010	0.001	105.123	0.000	0.000	0.000	0.000	0.000
124	A	134	GLY	0	0.005	0.021	105.669	0.000	0.000	0.000	0.000	0.000
125	A	135	THR	0	-0.046	-0.025	102.250	0.000	0.000	0.000	0.000	0.000
126	A	136	THR	0	-0.006	-0.016	98.909	-0.001	-0.001	0.000	0.000	0.000
127	A	137	ARG	1	0.963	0.981	100.244	0.022	0.022	0.000	0.000	0.000
128	A	138	ALA	0	0.005	0.006	96.453	0.000	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.012	0.026	95.462	0.001	0.001	0.000	0.000	0.000
130	A	141	ARG	1	0.765	0.826	92.780	0.018	0.018	0.000	0.000	0.000
131	A	142	ASN	0	0.031	0.034	94.814	0.000	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.007	-0.006	97.211	-0.001	-0.001	0.000	0.000	0.000
133	A	144	GLY	0	0.034	0.010	99.292	0.001	0.001	0.000	0.000	0.000
134	A	145	ASN	0	0.006	-0.010	99.819	-0.001	-0.001	0.000	0.000	0.000
135	A	146	SER	0	0.024	0.024	97.672	0.001	0.001	0.000	0.000	0.000
136	A	147	PHE	0	0.030	-0.006	98.367	-0.001	-0.001	0.000	0.000	0.000
137	A	148	TYR	0	-0.024	0.001	92.265	0.001	0.001	0.000	0.000	0.000
138	A	149	ALA	0	0.037	0.014	93.709	0.001	0.001	0.000	0.000	0.000
139	A	150	GLU	-1	-0.741	-0.824	91.541	-0.017	-0.017	0.000	0.000	0.000
140	A	151	LEU	0	-0.056	-0.016	94.871	-0.001	-0.001	0.000	0.000	0.000
141	A	152	LYS	1	0.952	0.975	97.905	0.016	0.016	0.000	0.000	0.000
142	A	153	TRP	0	-0.028	-0.014	101.549	-0.001	-0.001	0.000	0.000	0.000
143	A	154	LEU	0	-0.031	-0.004	103.489	0.001	0.001	0.000	0.000	0.000
144	A	155	VAL	0	-0.006	-0.003	106.804	-0.001	-0.001	0.000	0.000	0.000
145	A	156	SER	0	0.050	-0.007	109.814	0.001	0.001	0.000	0.000	0.000
146	A	157	LYS	1	0.854	0.938	113.509	0.014	0.014	0.000	0.000	0.000
147	A	158	SER	0	0.009	-0.002	115.024	0.001	0.001	0.000	0.000	0.000
148	A	158	LYS	1	0.909	0.939	114.433	0.020	0.020	0.000	0.000	0.000
149	A	158	GLY	0	0.043	0.025	116.669	-0.001	-0.001	0.000	0.000	0.000
150	A	159	GLN	0	-0.022	-0.001	117.795	-0.001	-0.001	0.000	0.000	0.000
151	A	160	ASN	0	0.001	0.012	116.458	-0.001	-0.001	0.000	0.000	0.000
152	A	161	PHE	0	0.025	0.022	109.093	0.001	0.001	0.000	0.000	0.000
153	A	162	PRO	0	-0.018	0.011	113.737	-0.001	-0.001	0.000	0.000	0.000
154	A	163	GLN	0	0.010	0.003	111.500	-0.001	-0.001	0.000	0.000	0.000
155	A	164	THR	0	-0.046	-0.030	109.050	0.001	0.001	0.000	0.000	0.000
156	A	165	THR	0	0.034	0.008	107.780	-0.001	-0.001	0.000	0.000	0.000
157	A	166	ASN	0	-0.015	0.004	104.720	0.000	0.000	0.000	0.000	0.000
158	A	167	THR	0	-0.031	-0.022	102.984	-0.001	-0.001	0.000	0.000	0.000
159	A	168	TYR	0	-0.010	0.002	94.473	0.001	0.001	0.000	0.000	0.000
160	A	169	ARG	1	0.970	0.975	99.408	0.015	0.015	0.000	0.000	0.000
161	A	170	ASN	0	-0.023	-0.004	91.472	0.002	0.002	0.000	0.000	0.000
162	A	171	THR	0	0.006	-0.003	95.930	0.000	0.000	0.000	0.000	0.000
163	A	172	ASP	-1	-0.784	-0.843	89.971	-0.014	-0.014	0.000	0.000	0.000
164	A	173	THR	0	-0.017	-0.027	88.188	-0.001	-0.001	0.000	0.000	0.000
165	A	174	ALA	0	0.000	-0.001	86.022	-0.001	-0.001	0.000	0.000	0.000
166	A	175	GLU	-1	-0.838	-0.916	84.703	-0.030	-0.030	0.000	0.000	0.000
167	A	176	HIS	0	-0.044	-0.019	87.853	0.000	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.019	0.002	85.837	-0.001	-0.001	0.000	0.000	0.000
169	A	178	ILE	0	-0.006	0.005	89.491	0.001	0.001	0.000	0.000	0.000
170	A	179	MET	0	0.017	-0.007	89.986	-0.002	-0.002	0.000	0.000	0.000
171	A	180	TRP	0	-0.016	0.001	93.514	0.001	0.001	0.000	0.000	0.000
172	A	181	GLY	0	0.025	0.001	95.882	-0.001	-0.001	0.000	0.000	0.000
173	A	182	ILE	0	-0.043	-0.017	97.837	0.001	0.001	0.000	0.000	0.000
174	A	183	HIS	0	0.030	0.025	99.899	-0.001	-0.001	0.000	0.000	0.000
175	A	184	HIS	0	0.016	0.011	99.164	0.001	0.001	0.000	0.000	0.000
176	A	185	PRO	0	0.023	0.010	102.913	-0.001	-0.001	0.000	0.000	0.000
177	A	186	SER	0	-0.063	-0.043	104.511	-0.001	-0.001	0.000	0.000	0.000
178	A	187	SER	0	0.018	-0.004	105.800	0.000	0.000	0.000	0.000	0.000
179	A	188	THR	0	0.066	0.006	109.621	0.000	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.025	-0.005	112.578	0.000	0.000	0.000	0.000	0.000
181	A	190	GLU	-1	-0.791	-0.862	106.219	-0.028	-0.028	0.000	0.000	0.000
182	A	191	LYS	1	0.833	0.899	109.839	0.026	0.026	0.000	0.000	0.000
183	A	192	ASN	0	0.006	-0.010	110.931	0.000	0.000	0.000	0.000	0.000
184	A	193	ASP	-1	-0.804	-0.884	113.031	-0.021	-0.021	0.000	0.000	0.000
185	A	194	LEU	0	-0.085	-0.026	107.465	0.001	0.001	0.000	0.000	0.000
186	A	195	TYR	0	0.003	-0.025	105.815	0.001	0.001	0.000	0.000	0.000
187	A	196	GLY	0	0.077	0.064	112.517	0.000	0.000	0.000	0.000	0.000
188	A	197	THR	0	0.011	-0.006	114.969	-0.001	-0.001	0.000	0.000	0.000
189	A	198	GLN	0	-0.035	-0.014	113.990	-0.001	-0.001	0.000	0.000	0.000
190	A	199	SER	0	0.025	0.015	113.244	-0.001	-0.001	0.000	0.000	0.000
191	A	200	LEU	0	-0.021	-0.005	109.188	0.001	0.001	0.000	0.000	0.000
192	A	201	SER	0	-0.001	-0.003	107.280	-0.001	-0.001	0.000	0.000	0.000
193	A	202	ILE	0	-0.001	0.001	102.669	0.001	0.001	0.000	0.000	0.000
194	A	203	SER	0	-0.019	0.003	103.855	-0.001	-0.001	0.000	0.000	0.000
195	A	204	VAL	0	0.000	-0.015	98.603	0.001	0.001	0.000	0.000	0.000
196	A	205	GLY	0	0.001	0.000	100.398	-0.001	-0.001	0.000	0.000	0.000
197	A	206	SER	0	0.001	0.004	95.907	0.001	0.001	0.000	0.000	0.000
198	A	207	SER	0	-0.014	-0.028	96.885	-0.001	-0.001	0.000	0.000	0.000
199	A	208	THR	0	-0.042	-0.019	92.776	-0.001	-0.001	0.000	0.000	0.000
200	A	209	TYR	0	0.018	0.012	93.548	-0.001	-0.001	0.000	0.000	0.000
201	A	210	ARG	1	0.994	0.992	96.262	0.033	0.033	0.000	0.000	0.000
202	A	211	ASN	0	-0.068	-0.029	96.651	-0.001	-0.001	0.000	0.000	0.000
203	A	212	ASN	0	0.031	0.000	100.134	0.002	0.002	0.000	0.000	0.000
204	A	213	PHE	0	-0.010	-0.001	97.231	-0.001	-0.001	0.000	0.000	0.000
205	A	214	VAL	0	0.038	0.012	102.717	0.001	0.001	0.000	0.000	0.000
206	A	215	PRO	0	-0.027	-0.003	103.952	-0.001	-0.001	0.000	0.000	0.000
207	A	216	VAL	0	-0.008	-0.003	103.237	0.000	0.000	0.000	0.000	0.000
208	A	217	VAL	0	-0.032	-0.015	104.763	0.000	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.026	0.004	105.117	-0.001	-0.001	0.000	0.000	0.000
210	A	219	ALA	0	0.005	0.011	104.424	0.000	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.831	0.913	99.379	0.033	0.033	0.000	0.000	0.000
212	A	221	PRO	0	0.061	0.035	97.156	0.001	0.001	0.000	0.000	0.000
213	A	222	GLN	0	-0.017	-0.015	98.887	0.001	0.001	0.000	0.000	0.000
214	A	223	VAL	0	0.029	0.018	93.002	-0.001	-0.001	0.000	0.000	0.000
215	A	224	ASN	0	-0.011	-0.020	92.377	0.001	0.001	0.000	0.000	0.000
216	A	225	GLY	0	0.030	0.021	96.204	0.001	0.001	0.000	0.000	0.000
217	A	226	GLN	0	-0.036	-0.019	98.874	0.002	0.002	0.000	0.000	0.000
218	A	227	SER	0	0.011	-0.007	99.335	-0.001	-0.001	0.000	0.000	0.000
219	A	228	GLY	0	0.022	0.022	101.511	-0.001	-0.001	0.000	0.000	0.000
220	A	229	ARG	1	0.855	0.923	96.234	0.035	0.035	0.000	0.000	0.000
221	A	230	ILE	0	0.006	0.002	96.731	0.001	0.001	0.000	0.000	0.000
222	A	231	ASP	-1	-0.864	-0.917	95.227	-0.036	-0.036	0.000	0.000	0.000
223	A	232	PHE	0	-0.036	-0.028	92.216	0.001	0.001	0.000	0.000	0.000
224	A	233	HIS	1	0.854	0.922	92.942	0.032	0.032	0.000	0.000	0.000
225	A	234	TRP	0	0.017	0.002	85.497	0.002	0.002	0.000	0.000	0.000
226	A	235	THR	0	-0.005	0.004	90.912	-0.001	-0.001	0.000	0.000	0.000
227	A	236	LEU	0	-0.017	-0.007	85.704	0.001	0.001	0.000	0.000	0.000
228	A	237	VAL	0	-0.004	0.001	90.176	-0.001	-0.001	0.000	0.000	0.000
229	A	238	GLN	0	0.063	0.025	87.820	0.001	0.001	0.000	0.000	0.000
230	A	239	PRO	0	0.025	0.005	89.557	0.001	0.001	0.000	0.000	0.000
231	A	240	GLY	0	0.005	0.014	92.699	-0.001	-0.001	0.000	0.000	0.000
232	A	241	ASP	-1	-0.804	-0.863	95.594	-0.024	-0.024	0.000	0.000	0.000
233	A	242	ASN	0	-0.038	-0.034	97.296	0.002	0.002	0.000	0.000	0.000
234	A	243	ILE	0	-0.012	-0.014	96.339	-0.001	-0.001	0.000	0.000	0.000
235	A	244	THR	0	-0.024	-0.027	99.641	0.001	0.001	0.000	0.000	0.000
236	A	245	PHE	0	-0.012	-0.014	98.106	-0.001	-0.001	0.000	0.000	0.000
237	A	246	SER	0	0.041	0.015	103.967	0.001	0.001	0.000	0.000	0.000
238	A	247	HIS	0	-0.033	-0.023	106.243	-0.002	-0.002	0.000	0.000	0.000
239	A	248	ASN	0	0.036	0.021	108.327	0.001	0.001	0.000	0.000	0.000
240	A	249	GLY	0	0.056	0.034	109.148	0.000	0.000	0.000	0.000	0.000
241	A	250	GLY	0	0.009	-0.007	106.081	-0.001	-0.001	0.000	0.000	0.000
242	A	251	LEU	0	-0.057	-0.016	101.206	-0.001	-0.001	0.000	0.000	0.000
243	A	252	ILE	0	-0.042	-0.009	98.741	0.001	0.001	0.000	0.000	0.000
244	A	253	ALA	0	0.049	0.020	99.668	-0.001	-0.001	0.000	0.000	0.000
245	A	254	PRO	0	0.046	0.018	96.565	0.001	0.001	0.000	0.000	0.000
246	A	255	SER	0	-0.072	-0.026	97.903	0.001	0.001	0.000	0.000	0.000
247	A	256	ARG	1	0.860	0.889	92.141	0.016	0.016	0.000	0.000	0.000
248	A	257	VAL	0	0.010	0.018	92.763	-0.001	-0.001	0.000	0.000	0.000
249	A	258	SER	0	0.013	-0.004	87.753	0.001	0.001	0.000	0.000	0.000
250	A	259	LYS	1	0.862	0.916	85.781	0.015	0.015	0.000	0.000	0.000
251	A	260	LEU	0	-0.007	0.002	82.046	0.001	0.001	0.000	0.000	0.000
252	A	261	ILE	0	0.002	-0.002	80.058	0.000	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.029	0.017	77.573	-0.001	-0.001	0.000	0.000	0.000
254	A	263	ARG	1	0.832	0.897	72.076	0.036	0.036	0.000	0.000	0.000
255	A	265	GLY	0	0.025	0.014	72.456	0.003	0.003	0.000	0.000	0.000
256	A	266	LEU	0	-0.078	-0.034	66.399	-0.003	-0.003	0.000	0.000	0.000
257	A	267	GLY	0	0.079	0.037	70.810	0.002	0.002	0.000	0.000	0.000
258	A	268	ILE	0	-0.059	-0.031	67.785	-0.004	-0.004	0.000	0.000	0.000
259	A	269	GLN	0	-0.034	-0.027	71.001	0.000	0.000	0.000	0.000	0.000
260	A	270	SER	0	-0.052	-0.049	68.448	-0.002	-0.002	0.000	0.000	0.000
261	A	271	ASP	-1	-0.738	-0.834	70.010	-0.052	-0.052	0.000	0.000	0.000
262	A	272	ALA	0	-0.033	0.009	66.941	0.003	0.003	0.000	0.000	0.000
263	A	273	PRO	0	0.032	0.021	68.275	0.002	0.002	0.000	0.000	0.000
264	A	274	ILE	0	0.028	0.001	68.003	-0.002	-0.002	0.000	0.000	0.000
265	A	275	ASP	-1	-0.848	-0.931	63.890	-0.016	-0.016	0.000	0.000	0.000
266	A	276	ASN	0	-0.007	-0.009	65.967	-0.003	-0.003	0.000	0.000	0.000
267	A	276	ASN	0	-0.008	-0.013	62.880	0.004	0.004	0.000	0.000	0.000
268	A	278	GLU	-1	-0.848	-0.913	59.431	-0.022	-0.022	0.000	0.000	0.000
269	A	279	SER	0	-0.018	-0.028	59.510	-0.005	-0.005	0.000	0.000	0.000
270	A	280	LYS	1	0.930	0.961	57.198	0.040	0.040	0.000	0.000	0.000
271	A	281	CYS	0	-0.110	-0.002	58.428	-0.002	-0.002	0.000	0.000	0.000
272	A	282	PHE	0	0.058	0.015	61.181	0.001	0.001	0.000	0.000	0.000
273	A	283	TRP	0	0.037	-0.001	61.454	-0.005	-0.005	0.000	0.000	0.000
274	A	284	ARG	1	0.881	0.928	65.179	0.061	0.061	0.000	0.000	0.000
275	A	285	GLY	0	0.065	0.047	65.058	0.004	0.004	0.000	0.000	0.000
276	A	286	GLY	0	0.002	0.001	63.417	-0.001	-0.001	0.000	0.000	0.000
277	A	287	SER	0	-0.042	-0.043	61.725	0.000	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.007	-0.006	55.827	-0.002	-0.002	0.000	0.000	0.000
279	A	289	ASN	0	-0.008	-0.003	55.214	0.000	0.000	0.000	0.000	0.000
280	A	290	THR	0	0.020	0.005	50.627	-0.001	-0.001	0.000	0.000	0.000
281	A	291	ARG	1	0.955	0.972	45.338	0.063	0.063	0.000	0.000	0.000
282	A	292	LEU	0	0.003	0.023	45.844	-0.004	-0.004	0.000	0.000	0.000
283	A	293	PRO	0	0.006	0.009	47.699	0.007	0.007	0.000	0.000	0.000
284	A	294	PHE	0	-0.008	-0.014	47.803	0.003	0.003	0.000	0.000	0.000
285	A	295	GLN	0	0.020	0.013	51.988	0.003	0.003	0.000	0.000	0.000
286	A	296	ASN	0	0.006	-0.013	53.540	-0.008	-0.008	0.000	0.000	0.000
287	A	297	LEU	0	-0.008	0.013	55.691	-0.001	-0.001	0.000	0.000	0.000
288	A	298	SER	0	0.000	-0.015	58.689	0.001	0.001	0.000	0.000	0.000
289	A	299	PRO	0	-0.024	-0.005	60.880	0.000	0.000	0.000	0.000	0.000
290	A	300	ARG	1	0.926	0.957	62.412	0.079	0.079	0.000	0.000	0.000
291	A	301	THR	0	-0.001	0.003	60.499	0.002	0.002	0.000	0.000	0.000
292	A	302	VAL	0	0.038	0.018	63.752	-0.001	-0.001	0.000	0.000	0.000
293	A	303	GLY	0	0.042	0.020	63.798	0.003	0.003	0.000	0.000	0.000
294	A	304	GLN	0	-0.025	-0.024	59.199	-0.003	-0.003	0.000	0.000	0.000
295	A	306	PRO	0	0.045	0.035	53.680	-0.002	-0.002	0.000	0.000	0.000
296	A	307	LYS	1	0.950	0.964	54.720	0.093	0.093	0.000	0.000	0.000
297	A	308	TYR	0	-0.009	-0.003	55.131	-0.003	-0.003	0.000	0.000	0.000
298	A	309	VAL	0	0.020	0.013	51.925	-0.004	-0.004	0.000	0.000	0.000
299	A	310	ASN	0	0.020	0.029	55.306	0.004	0.004	0.000	0.000	0.000
300	A	311	ARG	1	0.864	0.904	50.565	0.162	0.162	0.000	0.000	0.000
301	A	312	ARG	1	1.004	1.006	48.558	0.176	0.176	0.000	0.000	0.000
302	A	313	SER	0	-0.006	-0.014	45.767	-0.001	-0.001	0.000	0.000	0.000
303	A	314	LEU	0	-0.085	-0.056	45.513	-0.011	-0.011	0.000	0.000	0.000
304	A	315	MET	0	0.042	0.051	40.215	0.012	0.012	0.000	0.000	0.000
305	A	316	LEU	0	0.007	0.008	39.032	-0.015	-0.015	0.000	0.000	0.000
306	A	317	ALA	0	0.043	0.015	34.695	0.005	0.005	0.000	0.000	0.000
307	A	318	THR	0	-0.044	-0.035	34.723	0.014	0.014	0.000	0.000	0.000
308	A	319	GLY	0	0.024	0.014	30.555	0.019	0.019	0.000	0.000	0.000
309	A	320	MET	0	0.006	0.014	23.912	-0.018	-0.018	0.000	0.000	0.000
310	A	321	ARG	0	0.077	0.092	28.537	0.046	0.046	0.000	0.000	0.000
311	A	322	ASN	0	-0.060	-0.022	26.874	-0.031	-0.031	0.000	0.000	0.000
312	A	323	VAL	0	-0.003	-0.011	23.035	0.001	0.001	0.000	0.000	0.000
313	A	324	PRO	-1	-0.921	-0.944	23.387	-0.871	-0.871	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)