FMO DATABASE

FMODB ID: 55ZZZ

Calculation Name: 1F9K-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-mannopyranose | methyl alpha-d-galactopyranoside | calcium ion | manganese (ii) ion

Ligand 3-letter code: NAG | MAN | AMG | CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F9K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SM56

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2941739.73578
FMO2-HF: Nuclear repulsion	2852474.127768
FMO2-HF: Total energy	-89265.608011
FMO2-MP2: Total energy	-89532.444158

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:1:GLU)

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

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.
-62.999	-62.602	13.019	-7.447	-5.968	-0.077

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.050

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	3	GLN	0	-0.002	0.013	3.637	-1.934	-0.182	0.004	-0.600	-1.156	0.004
233	A	233	SER	0	-0.008	-0.002	4.287	0.764	0.858	-0.001	-0.020	-0.072	0.000
234	A	234	LEU	-1	-0.858	-0.910	1.764	-63.181	-64.630	13.016	-6.827	-4.740	-0.081
4	A	4	SER	0	-0.022	-0.032	6.725	0.151	0.151	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.001	0.028	9.631	0.632	0.632	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.008	-0.032	13.244	-0.345	-0.345	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.001	0.015	16.244	0.129	0.129	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.926	-0.971	19.928	0.955	0.955	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.016	0.029	21.870	-0.146	-0.146	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.055	-0.032	22.259	0.067	0.067	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.867	-0.931	24.801	0.596	0.596	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.936	-0.987	25.623	0.224	0.224	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.090	-0.055	26.861	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.006	0.018	20.700	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.948	0.964	19.667	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.901	-0.950	16.567	1.214	1.214	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.013	0.001	18.311	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.033	-0.019	21.051	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.027	0.021	22.952	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.037	0.014	25.275	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.820	0.872	28.606	0.474	0.474	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.047	-0.024	32.392	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.026	0.037	28.598	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.025	-0.009	30.454	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.016	0.014	25.486	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.831	0.914	29.914	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.012	-0.021	31.902	0.038	0.038	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.064	-0.033	33.216	0.048	0.048	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.113	0.052	29.050	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.071	-0.020	27.757	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.004	0.008	24.792	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.833	-0.903	28.569	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.033	0.005	26.588	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.030	-0.029	30.742	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.795	0.903	34.436	0.061	0.061	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.093	0.039	37.745	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.023	-0.022	41.027	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.935	0.962	39.216	0.159	0.159	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.041	-0.030	43.015	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.020	0.020	45.460	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.010	0.010	46.869	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.028	-0.005	45.829	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.079	-0.026	41.244	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.018	0.009	41.652	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.808	0.906	39.176	0.373	0.373	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.058	-0.009	37.470	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.033	-0.030	31.908	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.001	-0.006	30.925	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.857	0.930	25.000	0.795	0.795	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.016	0.006	23.756	0.081	0.081	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.011	0.008	20.160	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.008	0.001	12.226	0.248	0.248	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.041	-0.022	17.042	-0.252	-0.252	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.940	-0.967	11.827	-0.513	-0.513	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.046	-0.022	12.702	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.006	0.003	9.395	-0.216	-0.216	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.792	0.904	5.980	10.675	10.675	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.020	0.002	7.335	-1.904	-1.904	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.034	-0.019	8.923	-0.444	-0.444	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.804	-0.871	7.049	-10.951	-10.951	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.037	-0.018	9.104	0.912	0.912	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.100	-0.061	9.563	0.356	0.356	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.003	-0.012	7.592	1.062	1.062	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.022	-0.002	10.773	0.489	0.489	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.012	0.009	5.441	3.464	3.464	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.046	0.006	9.213	0.303	0.303	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.019	0.033	6.671	-0.866	-0.866	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.070	-0.032	7.275	2.963	2.963	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.006	-0.020	8.251	-0.908	-0.908	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.837	-0.900	10.820	0.188	0.188	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.064	-0.042	13.737	0.205	0.205	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.920	0.940	16.418	-0.332	-0.332	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.042	0.014	19.499	0.129	0.129	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.016	0.024	22.428	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.012	-0.014	25.970	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.001	-0.010	28.829	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.009	0.018	31.708	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.009	0.000	35.023	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.001	-0.019	38.209	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.037	-0.019	41.127	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.032	-0.021	44.444	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.003	0.019	45.104	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.018	0.019	46.627	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.125	-0.089	46.902	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.809	-0.930	43.761	-0.269	-0.269	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.111	-0.015	40.130	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.045	0.036	38.432	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.885	-0.984	35.380	-0.368	-0.368	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.078	0.045	32.879	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.045	-0.023	26.857	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.013	-0.011	25.575	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.041	0.023	16.307	0.053	0.053	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.031	-0.027	21.024	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.013	-0.002	13.613	-0.181	-0.181	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.046	0.025	18.372	0.084	0.084	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.030	0.017	17.535	-0.198	-0.198	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.007	0.004	15.912	0.260	0.260	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.101	-0.054	18.838	0.104	0.104	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.023	-0.002	21.924	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.072	-0.020	23.720	0.116	0.116	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.010	0.015	26.589	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.074	0.040	28.460	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.950	-0.965	29.931	-0.577	-0.577	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.775	-0.848	32.765	-0.433	-0.433	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.009	0.002	35.300	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.115	0.070	34.383	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.032	-0.007	31.785	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.035	0.019	29.283	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.044	29.050	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.084	-0.040	24.615	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.045	0.028	25.278	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.843	0.887	29.174	0.855	0.855	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.001	0.004	31.890	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.058	-0.023	33.794	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.915	-0.957	28.897	-1.239	-1.239	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.039	-0.010	29.354	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.882	-0.933	24.131	-1.391	-1.391	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.006	0.011	20.786	0.120	0.120	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.051	0.014	21.599	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.011	0.003	18.265	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.008	-0.022	21.075	0.029	0.029	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.032	-0.010	20.954	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.817	-0.863	23.620	-0.681	-0.681	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.011	-0.034	24.848	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.791	-0.890	29.837	-0.459	-0.459	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.052	-0.075	32.884	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.029	-0.017	36.312	0.034	0.034	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.045	-0.020	37.748	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.016	-0.013	36.721	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.047	-0.043	39.634	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.020	-0.004	34.549	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.812	-0.887	35.000	-0.617	-0.617	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.057	-0.029	34.908	0.038	0.038	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.012	-0.001	37.935	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.022	0.043	36.579	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.013	-0.006	34.777	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	HIS	1	0.826	0.908	31.837	0.585	0.585	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.015	0.002	26.820	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.016	-0.002	27.892	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.035	-0.007	22.670	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	141	ASP	0	-0.023	-0.043	24.735	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.008	-0.020	21.956	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.000	-0.004	22.277	0.099	0.099	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.009	25.556	0.110	0.110	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.003	0.013	28.105	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.034	-0.012	30.364	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.000	-0.004	28.626	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.081	-0.039	25.900	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.902	0.942	27.417	1.008	1.008	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.031	0.012	28.679	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.056	-0.022	30.058	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.017	0.006	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.022	-0.019	32.186	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.027	0.008	35.025	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.006	0.006	34.253	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.913	-0.958	36.045	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.019	-0.008	36.974	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.007	0.008	37.514	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.051	-0.017	35.849	0.039	0.039	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.037	-0.034	29.600	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.003	0.023	29.613	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.064	-0.040	25.662	0.095	0.095	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.028	0.015	22.276	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.043	-0.023	18.941	0.123	0.123	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.002	0.007	17.586	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.891	0.938	14.578	1.010	1.010	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.048	-0.037	12.099	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.850	-0.927	12.395	-2.859	-2.859	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.030	-0.040	9.591	0.683	0.683	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.018	-0.015	10.974	0.324	0.324	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.023	-0.022	13.625	0.319	0.319	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.845	0.918	15.459	3.202	3.202	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.007	0.005	16.743	0.269	0.269	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.010	0.014	16.951	-0.217	-0.217	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.056	-0.057	18.749	0.264	0.264	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.038	0.021	19.917	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.032	-0.016	22.636	0.064	0.064	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.016	0.018	24.667	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.007	-0.011	27.531	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.069	0.037	29.660	0.028	0.028	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.029	-0.001	26.779	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.010	32.405	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.034	-0.011	35.703	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.015	0.008	34.741	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.019	-0.004	34.695	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.001	-0.016	28.916	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.025	0.024	29.822	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.011	-0.009	25.622	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.009	0.010	25.747	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.018	0.007	23.034	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.040	-0.027	22.651	0.119	0.119	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.001	0.012	20.432	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.016	0.013	18.458	0.127	0.127	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.789	-0.879	16.868	-3.677	-3.677	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.040	0.016	12.132	0.166	0.166	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.886	0.952	13.642	5.014	5.014	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.104	-0.058	15.862	0.196	0.196	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.842	-0.908	18.998	-1.816	-1.816	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.041	-0.009	15.973	0.189	0.189	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.029	0.025	16.661	-0.383	-0.383	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.047	-0.033	18.400	-0.126	-0.126	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.027	-0.023	16.108	0.290	0.290	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.797	-0.895	10.719	-6.302	-6.302	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.008	-0.014	8.282	-1.539	-1.539	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.014	0.004	12.380	0.540	0.540	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.020	-0.006	13.878	-0.182	-0.182	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.049	0.021	13.878	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.013	-0.002	16.854	0.259	0.259	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.017	0.018	20.488	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.057	-0.057	23.613	0.049	0.049	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.049	0.024	26.862	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.041	-0.035	30.489	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.001	0.013	33.974	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.127	0.078	37.708	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.023	-0.048	38.374	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.031	-0.005	42.647	0.018	0.018	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.985	0.989	44.926	0.146	0.146	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.017	-0.034	45.765	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.024	0.041	43.422	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.047	-0.029	40.431	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.727	-0.834	35.712	-0.255	-0.255	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.017	-0.008	36.396	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.031	0.015	31.435	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.851	-0.909	31.228	0.094	0.094	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.009	-0.011	24.442	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.026	-0.016	27.208	0.045	0.045	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.036	0.024	22.494	0.033	0.033	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.040	-0.034	18.295	-0.092	-0.092	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.005	0.022	15.560	0.172	0.172	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.026	0.013	10.420	-0.383	-0.383	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.016	-0.006	8.675	0.365	0.365	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.045	0.008	6.791	0.166	0.166	0.000	0.000	0.000	0.000

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