FMO DATABASE

FMODB ID: JVM89

Calculation Name: 1OP0-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | FUC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OP0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I8X1

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2857852.872863
FMO2-HF: Nuclear repulsion	2766580.249059
FMO2-HF: Total energy	-91272.623804
FMO2-MP2: Total energy	-91530.779717

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:16:VAL)

Summations of interaction energy for fragment #1(A:16:VAL)

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.
-204.903	-188.657	31.925	-20.529	-27.646	-0.219

Interaction energy analysis for fragmet #1(A:16:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.735 / q_NPA : 0.863

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	18	GLY	0	0.037	0.009	3.187	2.438	4.424	0.168	-0.931	-1.223	-0.002
4	A	19	GLY	0	-0.036	-0.031	3.691	3.944	4.200	0.004	-0.054	-0.206	0.000
5	A	20	ASN	0	-0.078	-0.030	4.399	1.775	1.839	-0.001	-0.001	-0.061	0.000
7	A	22	CYS	0	-0.082	-0.035	2.674	-8.079	-5.780	1.297	-1.327	-2.269	-0.016
119	A	138	ILE	0	0.023	0.033	2.450	0.226	1.068	1.404	-0.398	-1.848	0.001
120	A	139	MET	0	-0.028	-0.038	2.439	-3.048	-1.760	0.896	-0.880	-1.304	-0.003
121	A	140	GLY	0	0.037	0.025	2.943	4.767	4.678	0.694	0.508	-1.114	-0.003
122	A	141	TRP	0	-0.014	-0.011	3.446	-9.008	-8.641	0.010	-0.052	-0.325	-0.002
123	A	142	GLY	0	0.067	0.033	3.267	9.628	10.054	0.019	-0.150	-0.295	-0.001
124	A	143	SER	0	-0.042	-0.032	2.746	-17.230	-15.028	1.180	-1.803	-1.578	-0.019
125	A	144	ILE	0	0.026	0.014	1.917	-32.215	-31.860	6.301	-3.715	-2.942	-0.048
126	A	145	THR	0	-0.088	-0.045	4.172	7.926	8.042	-0.001	-0.024	-0.091	0.000
133	A	152	PRO	0	-0.005	0.024	4.262	6.226	6.315	-0.001	-0.007	-0.081	0.000
137	A	156	TYR	0	0.042	0.002	2.534	4.323	5.520	0.595	-0.428	-1.365	-0.001
138	A	158	ALA	0	0.014	0.002	2.578	0.969	1.574	1.553	-0.499	-1.660	-0.002
139	A	159	ASN	0	-0.006	0.008	3.694	-0.109	-0.045	0.005	0.080	-0.149	0.000
171	A	189	ASP	-1	-0.771	-0.871	3.962	-32.569	-32.354	-0.001	-0.040	-0.174	0.000
172	A	190	THR	0	-0.028	-0.008	2.481	-15.960	-12.437	1.645	-2.365	-2.803	-0.022
173	A	191	CYS	0	-0.044	0.004	3.278	10.893	11.471	0.017	-0.082	-0.513	-0.001
174	A	192	GLY	0	0.080	0.030	4.869	0.938	1.026	-0.001	-0.005	-0.083	0.000
176	A	194	ASP	-1	-0.804	-0.891	1.960	-132.030	-132.333	16.143	-8.329	-7.512	-0.100
177	A	195	SER	0	0.003	0.005	4.717	5.808	5.886	-0.001	-0.027	-0.050	0.000
6	A	21	GLU	-1	-0.815	-0.892	5.497	-30.726	-30.726	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.763	-0.892	8.293	-17.464	-17.464	0.000	0.000	0.000	0.000
9	A	24	ILE	0	-0.052	-0.026	11.711	-0.811	-0.811	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.087	-0.075	13.918	1.187	1.187	0.000	0.000	0.000	0.000
11	A	26	GLU	-1	-0.808	-0.879	9.045	-26.438	-26.438	0.000	0.000	0.000	0.000
12	A	27	HIS	1	0.860	0.932	9.022	24.994	24.994	0.000	0.000	0.000	0.000
13	A	28	ARG	1	0.864	0.925	10.989	14.898	14.898	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.058	0.042	9.498	0.672	0.672	0.000	0.000	0.000	0.000
15	A	30	LEU	0	-0.045	-0.018	6.981	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.028	-0.013	11.085	0.941	0.941	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.005	0.007	10.676	-2.120	-2.120	0.000	0.000	0.000	0.000
18	A	33	PHE	0	0.013	0.003	11.515	2.393	2.393	0.000	0.000	0.000	0.000
19	A	34	PHE	0	-0.018	-0.015	12.754	-1.807	-1.807	0.000	0.000	0.000	0.000
20	A	35	ASN	0	0.131	0.058	15.246	0.796	0.796	0.000	0.000	0.000	0.000
21	A	36	THR	0	0.010	-0.007	17.852	-0.729	-0.729	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.042	-0.007	16.265	0.474	0.474	0.000	0.000	0.000	0.000
23	A	39	GLY	0	0.005	0.007	14.392	-0.707	-0.707	0.000	0.000	0.000	0.000
24	A	40	PHE	0	-0.039	-0.041	9.795	0.474	0.474	0.000	0.000	0.000	0.000
25	A	41	PHE	0	-0.013	-0.003	10.575	-1.505	-1.505	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.080	-0.025	9.147	-2.838	-2.838	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.019	0.022	7.942	-0.108	-0.108	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.046	0.020	8.854	1.899	1.899	0.000	0.000	0.000	0.000
29	A	45	THR	0	-0.034	-0.014	11.047	-1.486	-1.486	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.006	0.004	13.095	1.091	1.091	0.000	0.000	0.000	0.000
31	A	47	ILE	0	0.016	0.006	16.415	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	48	ASN	0	-0.011	-0.006	18.621	0.390	0.390	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.026	-0.010	21.370	-0.403	-0.403	0.000	0.000	0.000	0.000
34	A	50	GLU	-1	-0.905	-0.957	23.771	-10.757	-10.757	0.000	0.000	0.000	0.000
35	A	51	TRP	0	0.020	0.025	21.613	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.008	-0.008	15.341	-0.447	-0.447	0.000	0.000	0.000	0.000
37	A	53	VAL	0	-0.005	0.006	15.263	0.585	0.585	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.012	-0.003	12.146	-1.436	-1.436	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.037	0.022	12.317	0.861	0.861	0.000	0.000	0.000	0.000
40	A	56	ALA	0	-0.001	0.009	14.270	0.338	0.338	0.000	0.000	0.000	0.000
41	A	57	HIS	1	0.779	0.852	11.391	23.880	23.880	0.000	0.000	0.000	0.000
42	A	59	ASP	-1	-0.793	-0.877	14.972	-14.455	-14.455	0.000	0.000	0.000	0.000
43	A	60	SER	0	-0.010	-0.006	18.198	0.025	0.025	0.000	0.000	0.000	0.000
44	A	62	THR	0	-0.019	-0.030	20.389	0.234	0.234	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.969	-0.972	22.154	-13.015	-13.015	0.000	0.000	0.000	0.000
46	A	64	PHE	0	-0.045	-0.021	17.842	-0.820	-0.820	0.000	0.000	0.000	0.000
47	A	65	GLN	0	-0.046	-0.025	18.648	0.574	0.574	0.000	0.000	0.000	0.000
48	A	66	MET	0	-0.028	0.000	16.087	-1.210	-1.210	0.000	0.000	0.000	0.000
49	A	67	GLN	0	0.024	0.021	14.974	1.450	1.450	0.000	0.000	0.000	0.000
50	A	68	LEU	0	-0.006	-0.010	14.506	-1.455	-1.455	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.058	0.020	15.178	0.771	0.771	0.000	0.000	0.000	0.000
52	A	70	VAL	0	-0.004	0.021	12.534	0.333	0.333	0.000	0.000	0.000	0.000
53	A	71	HIS	0	-0.020	-0.032	10.361	-1.045	-1.045	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.034	0.007	11.345	-2.503	-2.503	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.876	0.942	8.780	33.354	33.354	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.815	0.898	13.946	21.795	21.795	0.000	0.000	0.000	0.000
57	A	75	VAL	0	-0.065	-0.032	16.249	1.101	1.101	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.039	0.026	17.153	-0.692	-0.692	0.000	0.000	0.000	0.000
59	A	77	ASN	0	-0.058	-0.042	15.850	0.730	0.730	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.865	-0.946	19.711	-13.877	-13.877	0.000	0.000	0.000	0.000
61	A	79	ASP	-1	-0.779	-0.843	21.072	-14.164	-14.164	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.815	-0.887	17.447	-18.050	-18.050	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.030	-0.023	19.219	1.330	1.330	0.000	0.000	0.000	0.000
64	A	82	THR	0	0.019	0.001	19.290	-0.553	-0.553	0.000	0.000	0.000	0.000
65	A	83	ARG	1	0.682	0.827	20.272	13.654	13.654	0.000	0.000	0.000	0.000
66	A	84	ASN	0	0.019	-0.008	20.821	-0.855	-0.855	0.000	0.000	0.000	0.000
67	A	85	PRO	0	0.014	0.011	20.950	0.205	0.205	0.000	0.000	0.000	0.000
68	A	86	LYS	1	0.911	0.972	22.710	10.755	10.755	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.877	-0.941	25.140	-9.974	-9.974	0.000	0.000	0.000	0.000
70	A	88	LYS	1	0.834	0.892	21.622	13.195	13.195	0.000	0.000	0.000	0.000
71	A	89	PHE	0	0.028	0.015	22.840	0.442	0.442	0.000	0.000	0.000	0.000
72	A	90	ILE	0	0.050	0.022	20.922	-0.759	-0.759	0.000	0.000	0.000	0.000
73	A	91	CYS	0	-0.037	-0.016	22.933	0.222	0.222	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.034	0.014	24.922	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	93	ASN	0	-0.040	-0.021	27.997	0.055	0.055	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.829	0.917	20.778	14.076	14.076	0.000	0.000	0.000	0.000
77	A	95	ASN	0	-0.017	-0.015	25.618	0.368	0.368	0.000	0.000	0.000	0.000
78	A	95	ASN	0	0.000	-0.016	24.286	-0.973	-0.973	0.000	0.000	0.000	0.000
79	A	96	ASN	0	-0.050	-0.022	24.213	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	97	GLU	-1	-0.809	-0.850	22.899	-12.232	-12.232	0.000	0.000	0.000	0.000
81	A	98	VAL	0	-0.013	-0.023	16.611	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.026	0.009	15.421	-0.715	-0.715	0.000	0.000	0.000	0.000
83	A	100	ASP	-1	-0.779	-0.863	18.435	-12.546	-12.546	0.000	0.000	0.000	0.000
84	A	101	LYS	1	0.825	0.899	20.479	11.656	11.656	0.000	0.000	0.000	0.000
85	A	102	ASP	-1	-0.702	-0.788	14.435	-20.032	-20.032	0.000	0.000	0.000	0.000
86	A	103	ILE	0	-0.049	-0.023	15.589	-1.305	-1.305	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.047	-0.009	17.044	1.131	1.131	0.000	0.000	0.000	0.000
88	A	105	LEU	0	-0.038	-0.002	17.699	-0.780	-0.780	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.012	-0.009	17.665	0.494	0.494	0.000	0.000	0.000	0.000
90	A	107	LYS	1	0.874	0.955	21.029	10.419	10.419	0.000	0.000	0.000	0.000
91	A	108	LEU	0	-0.004	-0.017	19.708	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	109	ASP	-1	-0.812	-0.896	23.613	-11.864	-11.864	0.000	0.000	0.000	0.000
93	A	110	LYS	1	0.943	0.964	25.597	11.176	11.176	0.000	0.000	0.000	0.000
94	A	111	PRO	0	0.061	0.040	24.962	-0.484	-0.484	0.000	0.000	0.000	0.000
95	A	112	ILE	0	-0.017	0.016	20.527	0.075	0.075	0.000	0.000	0.000	0.000
96	A	113	SER	0	-0.031	-0.031	23.890	0.587	0.587	0.000	0.000	0.000	0.000
97	A	114	ASN	0	-0.011	-0.012	22.252	-0.550	-0.550	0.000	0.000	0.000	0.000
98	A	115	SER	0	-0.008	-0.030	21.338	0.469	0.469	0.000	0.000	0.000	0.000
99	A	116	LYS	1	0.934	0.985	20.035	14.335	14.335	0.000	0.000	0.000	0.000
100	A	117	HIS	1	0.796	0.868	16.497	15.750	15.750	0.000	0.000	0.000	0.000
101	A	118	ILE	0	0.029	0.035	16.433	-1.137	-1.137	0.000	0.000	0.000	0.000
102	A	119	ALA	0	-0.029	-0.029	17.387	0.981	0.981	0.000	0.000	0.000	0.000
103	A	120	PRO	0	-0.018	0.002	16.852	-0.845	-0.845	0.000	0.000	0.000	0.000
104	A	121	LEU	0	-0.024	-0.002	12.847	0.220	0.220	0.000	0.000	0.000	0.000
105	A	122	SER	0	-0.016	-0.007	16.683	0.157	0.157	0.000	0.000	0.000	0.000
106	A	123	LEU	0	0.022	0.000	17.642	-0.651	-0.651	0.000	0.000	0.000	0.000
107	A	124	PRO	0	-0.043	0.008	17.532	0.399	0.399	0.000	0.000	0.000	0.000
108	A	125	SER	0	0.026	0.007	19.396	0.273	0.273	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.047	-0.022	20.972	0.501	0.501	0.000	0.000	0.000	0.000
110	A	128	PRO	0	0.046	0.026	20.729	-0.557	-0.557	0.000	0.000	0.000	0.000
111	A	129	PRO	0	-0.001	0.019	16.940	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	131	SER	0	0.025	0.010	18.408	0.579	0.579	0.000	0.000	0.000	0.000
113	A	132	VAL	0	0.032	0.014	17.771	-0.822	-0.822	0.000	0.000	0.000	0.000
114	A	133	GLY	0	-0.010	-0.001	16.990	0.626	0.626	0.000	0.000	0.000	0.000
115	A	134	SER	0	-0.070	-0.032	15.843	-0.277	-0.277	0.000	0.000	0.000	0.000
116	A	135	VAL	0	0.003	-0.003	11.626	-0.853	-0.853	0.000	0.000	0.000	0.000
117	A	136	CYS	0	-0.032	-0.005	9.733	0.124	0.124	0.000	0.000	0.000	0.000
118	A	137	ARG	1	0.819	0.877	5.624	26.770	26.770	0.000	0.000	0.000	0.000
127	A	146	PRO	0	0.035	0.024	6.331	-2.462	-2.462	0.000	0.000	0.000	0.000
128	A	147	VAL	0	0.025	0.017	8.135	1.191	1.191	0.000	0.000	0.000	0.000
129	A	148	LYS	1	0.976	0.982	10.936	22.559	22.559	0.000	0.000	0.000	0.000
130	A	149	GLU	-1	-0.871	-0.922	7.732	-33.512	-33.512	0.000	0.000	0.000	0.000
131	A	150	THR	0	-0.055	-0.051	6.885	5.350	5.350	0.000	0.000	0.000	0.000
132	A	151	PHE	0	0.018	0.005	6.151	-7.231	-7.231	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.780	-0.892	7.389	-22.858	-22.858	0.000	0.000	0.000	0.000
135	A	154	VAL	0	-0.035	0.002	8.169	1.402	1.402	0.000	0.000	0.000	0.000
136	A	155	PRO	0	-0.011	0.008	5.892	-5.438	-5.438	0.000	0.000	0.000	0.000
140	A	160	ILE	0	-0.038	-0.013	5.654	-0.203	-0.203	0.000	0.000	0.000	0.000
141	A	161	ASN	0	0.018	0.003	8.506	0.910	0.910	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.052	0.017	11.438	-1.176	-1.176	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.062	-0.036	12.397	1.249	1.249	0.000	0.000	0.000	0.000
144	A	164	ASP	-1	-0.821	-0.916	15.358	-13.153	-13.153	0.000	0.000	0.000	0.000
145	A	165	HIS	1	0.872	0.928	18.011	14.092	14.092	0.000	0.000	0.000	0.000
146	A	166	ALA	0	0.020	0.003	19.373	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	167	VAL	0	-0.035	-0.012	16.054	0.083	0.083	0.000	0.000	0.000	0.000
148	A	168	CYS	0	0.008	0.016	13.257	-1.456	-1.456	0.000	0.000	0.000	0.000
149	A	169	GLN	0	-0.010	-0.010	17.213	0.015	0.015	0.000	0.000	0.000	0.000
150	A	170	ALA	0	-0.022	-0.004	20.903	0.385	0.385	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.022	0.018	17.618	0.164	0.164	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.116	-0.075	12.092	-0.550	-0.550	0.000	0.000	0.000	0.000
153	A	172	PRO	0	0.010	0.010	19.051	0.318	0.318	0.000	0.000	0.000	0.000
154	A	173	GLU	-1	-0.811	-0.889	17.952	-16.118	-16.118	0.000	0.000	0.000	0.000
155	A	174	LEU	0	-0.060	-0.028	17.351	-0.193	-0.193	0.000	0.000	0.000	0.000
156	A	175	LEU	0	0.014	0.014	20.444	0.477	0.477	0.000	0.000	0.000	0.000
157	A	176	ALA	0	-0.061	-0.034	22.276	-0.471	-0.471	0.000	0.000	0.000	0.000
158	A	177	GLU	-1	-0.854	-0.937	24.064	-11.453	-11.453	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.056	-0.051	19.678	-0.381	-0.381	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.844	0.910	20.316	11.569	11.569	0.000	0.000	0.000	0.000
161	A	180	THR	0	-0.007	-0.004	16.051	-0.703	-0.703	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.036	-0.020	13.620	0.734	0.734	0.000	0.000	0.000	0.000
163	A	183	ALA	0	-0.008	-0.003	9.326	0.766	0.766	0.000	0.000	0.000	0.000
164	A	184	GLY	0	0.060	0.027	8.018	-1.799	-1.799	0.000	0.000	0.000	0.000
165	A	185	ILE	0	-0.042	-0.021	9.099	1.279	1.279	0.000	0.000	0.000	0.000
166	A	186	VAL	0	0.049	0.025	11.364	-0.531	-0.531	0.000	0.000	0.000	0.000
167	A	186	GLN	0	0.011	0.003	12.987	0.173	0.173	0.000	0.000	0.000	0.000
168	A	186	GLY	0	0.020	0.018	10.693	0.088	0.088	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.053	-0.041	9.207	0.596	0.596	0.000	0.000	0.000	0.000
170	A	188	LYS	1	0.861	0.936	5.303	24.287	24.287	0.000	0.000	0.000	0.000
175	A	193	GLY	0	0.032	0.013	5.229	-7.508	-7.508	0.000	0.000	0.000	0.000
178	A	196	GLY	0	0.047	0.013	8.407	0.228	0.228	0.000	0.000	0.000	0.000
179	A	197	GLY	0	-0.002	0.010	6.707	1.869	1.869	0.000	0.000	0.000	0.000
180	A	198	PRO	0	-0.023	-0.010	6.977	1.195	1.195	0.000	0.000	0.000	0.000
181	A	199	LEU	0	-0.025	-0.003	6.621	-3.322	-3.322	0.000	0.000	0.000	0.000
182	A	200	ILE	0	-0.019	-0.013	8.655	2.424	2.424	0.000	0.000	0.000	0.000
183	A	202	ASN	0	0.005	-0.014	13.281	0.882	0.882	0.000	0.000	0.000	0.000
184	A	207	GLY	0	0.013	0.011	14.069	0.790	0.790	0.000	0.000	0.000	0.000
185	A	208	GLN	0	0.004	0.000	15.113	0.331	0.331	0.000	0.000	0.000	0.000
186	A	209	PHE	0	0.034	0.003	11.837	-0.963	-0.963	0.000	0.000	0.000	0.000
187	A	210	GLN	0	0.030	-0.011	13.170	0.753	0.753	0.000	0.000	0.000	0.000
188	A	211	GLY	0	0.005	0.007	11.876	0.813	0.813	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.000	0.008	10.509	-1.041	-1.041	0.000	0.000	0.000	0.000
190	A	213	VAL	0	-0.064	-0.033	5.181	0.737	0.737	0.000	0.000	0.000	0.000
191	A	214	SER	0	-0.044	-0.031	8.347	0.439	0.439	0.000	0.000	0.000	0.000
192	A	215	TYR	0	-0.022	-0.054	10.955	-0.331	-0.331	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.035	0.020	9.491	-1.578	-1.578	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.007	0.009	10.254	1.855	1.855	0.000	0.000	0.000	0.000
195	A	218	HIS	0	0.003	0.004	9.608	-1.504	-1.504	0.000	0.000	0.000	0.000
196	A	219	PRO	0	-0.009	-0.024	11.061	1.963	1.963	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.006	-0.005	8.001	0.377	0.377	0.000	0.000	0.000	0.000
198	A	221	GLN	0	-0.015	-0.017	8.719	3.311	3.311	0.000	0.000	0.000	0.000
199	A	222	GLY	0	0.035	0.023	12.487	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	223	PRO	0	-0.047	-0.038	13.945	0.183	0.183	0.000	0.000	0.000	0.000
201	A	224	LYS	1	0.846	0.928	13.492	18.714	18.714	0.000	0.000	0.000	0.000
202	A	225	PRO	0	0.000	0.009	10.684	-1.707	-1.707	0.000	0.000	0.000	0.000
203	A	226	GLY	0	0.085	0.067	8.475	0.236	0.236	0.000	0.000	0.000	0.000
204	A	227	ILE	0	0.017	-0.010	9.456	2.162	2.162	0.000	0.000	0.000	0.000
205	A	228	TYR	0	-0.033	-0.028	5.828	-0.779	-0.779	0.000	0.000	0.000	0.000
206	A	229	THR	0	0.004	-0.008	11.684	1.305	1.305	0.000	0.000	0.000	0.000
207	A	230	ASN	0	-0.009	-0.016	14.328	-0.948	-0.948	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.011	0.003	14.496	0.764	0.764	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.033	0.010	17.333	0.745	0.745	0.000	0.000	0.000	0.000
210	A	233	ASP	-1	-0.854	-0.908	20.400	-12.336	-12.336	0.000	0.000	0.000	0.000
211	A	234	TYR	0	0.025	0.000	19.144	0.402	0.402	0.000	0.000	0.000	0.000
212	A	235	THR	0	-0.038	-0.020	21.265	0.336	0.336	0.000	0.000	0.000	0.000
213	A	236	ASP	-1	-0.776	-0.871	23.138	-9.910	-9.910	0.000	0.000	0.000	0.000
214	A	237	TRP	0	-0.033	-0.010	21.544	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.028	0.010	19.703	0.113	0.113	0.000	0.000	0.000	0.000
216	A	239	GLN	0	-0.032	-0.024	24.005	0.161	0.161	0.000	0.000	0.000	0.000
217	A	240	ARG	1	0.831	0.901	26.580	9.939	9.939	0.000	0.000	0.000	0.000
218	A	241	ASN	0	0.012	-0.006	25.918	0.304	0.304	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.047	-0.021	22.908	0.140	0.140	0.000	0.000	0.000	0.000
220	A	243	ALA	0	-0.077	-0.036	27.387	0.220	0.220	0.000	0.000	0.000	0.000
221	A	244	GLY	0	0.005	0.006	30.365	0.346	0.346	0.000	0.000	0.000	0.000
222	A	245	ASN	0	-0.072	-0.038	31.842	0.141	0.141	0.000	0.000	0.000	0.000
223	A	246	THR	0	-0.001	-0.020	28.843	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	247	ASP	-1	-0.933	-0.947	30.533	-8.983	-8.983	0.000	0.000	0.000	0.000
225	A	248	ALA	0	-0.034	0.000	29.799	0.032	0.032	0.000	0.000	0.000	0.000
226	A	249	THR	0	-0.004	-0.006	29.288	-0.346	-0.346	0.000	0.000	0.000	0.000
227	A	251	PRO	0	0.013	0.016	24.776	0.387	0.387	0.000	0.000	0.000	0.000
228	A	252	PRO	-1	-0.797	-0.884	26.327	-11.795	-11.795	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:VAL)