FMO DATABASE

FMODB ID: 8GQYY

Calculation Name: 1CFB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | sulfate ion

Ligand 3-letter code: NAG | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CFB

Chain ID: A

ChEMBL ID:

UniProt ID: P20241

Base Structure: X-ray

Registration Date: 2025-09-02

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2096197.859482
FMO2-HF: Nuclear repulsion	2015855.499018
FMO2-HF: Total energy	-80342.360463
FMO2-MP2: Total energy	-80579.249888

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:610:ILE)

Summations of interaction energy for fragment #1(A:610:ILE)

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.
-54.302	-48.002	2.954	-3.219	-6.035	-0.028

Interaction energy analysis for fragmet #1(A:610:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.911

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	612	GLN	0	-0.052	-0.034	2.408	0.642	3.895	1.185	-1.504	-2.934	-0.011
4	A	613	ASP	-1	-0.824	-0.894	5.016	-23.760	-23.653	-0.001	-0.010	-0.096	0.000
32	A	641	ARG	1	0.896	0.929	2.275	36.247	37.527	1.151	-0.640	-1.791	-0.004
33	A	642	SER	0	-0.013	-0.003	2.753	-8.527	-6.867	0.619	-1.065	-1.214	-0.013
5	A	614	VAL	0	0.007	0.016	8.571	-0.934	-0.934	0.000	0.000	0.000	0.000
6	A	615	PRO	0	-0.051	-0.014	10.922	-0.751	-0.751	0.000	0.000	0.000	0.000
7	A	616	ASN	0	-0.012	-0.018	11.854	0.665	0.665	0.000	0.000	0.000	0.000
8	A	617	ALA	0	-0.006	0.002	14.279	0.203	0.203	0.000	0.000	0.000	0.000
9	A	618	PRO	0	-0.044	-0.022	17.725	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	619	LYS	1	0.863	0.926	19.129	12.806	12.806	0.000	0.000	0.000	0.000
11	A	620	LEU	0	-0.015	-0.005	21.934	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	621	THR	0	-0.045	-0.037	23.984	0.170	0.170	0.000	0.000	0.000	0.000
13	A	622	GLY	0	0.030	0.017	26.674	0.314	0.314	0.000	0.000	0.000	0.000
14	A	623	ILE	0	-0.038	-0.022	29.381	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	624	THR	0	-0.012	0.018	32.095	0.276	0.276	0.000	0.000	0.000	0.000
16	A	625	CYS	0	-0.027	-0.006	34.996	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	626	GLN	0	-0.006	-0.012	36.678	0.071	0.071	0.000	0.000	0.000	0.000
18	A	627	ALA	0	-0.018	-0.019	40.164	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	628	ASP	-1	-0.795	-0.880	41.178	-7.276	-7.276	0.000	0.000	0.000	0.000
20	A	629	LYS	1	0.827	0.914	36.330	7.484	7.484	0.000	0.000	0.000	0.000
21	A	630	ALA	0	0.049	0.021	34.063	0.137	0.137	0.000	0.000	0.000	0.000
22	A	631	GLU	-1	-0.856	-0.899	30.020	-9.558	-9.558	0.000	0.000	0.000	0.000
23	A	632	ILE	0	-0.010	-0.004	26.456	0.068	0.068	0.000	0.000	0.000	0.000
24	A	633	HIS	0	0.001	-0.011	26.361	-0.423	-0.423	0.000	0.000	0.000	0.000
25	A	634	TRP	0	-0.051	-0.026	19.483	0.221	0.221	0.000	0.000	0.000	0.000
26	A	635	GLU	-1	-0.814	-0.887	19.831	-12.607	-12.607	0.000	0.000	0.000	0.000
27	A	636	GLN	0	0.032	0.016	13.556	-0.723	-0.723	0.000	0.000	0.000	0.000
28	A	637	GLN	0	-0.018	-0.019	15.534	0.589	0.589	0.000	0.000	0.000	0.000
29	A	638	GLY	0	0.021	0.022	11.315	-0.458	-0.458	0.000	0.000	0.000	0.000
30	A	639	ASP	-1	-0.823	-0.922	7.165	-29.177	-29.177	0.000	0.000	0.000	0.000
31	A	640	ASN	0	-0.047	-0.033	7.448	-2.060	-2.060	0.000	0.000	0.000	0.000
34	A	643	PRO	0	0.008	0.017	5.395	2.366	2.366	0.000	0.000	0.000	0.000
35	A	644	ILE	0	0.027	-0.002	8.117	0.467	0.467	0.000	0.000	0.000	0.000
36	A	645	LEU	0	-0.061	-0.024	10.677	0.249	0.249	0.000	0.000	0.000	0.000
37	A	646	HIS	0	-0.028	-0.003	13.662	0.536	0.536	0.000	0.000	0.000	0.000
38	A	647	TYR	0	0.013	0.004	16.676	-1.088	-1.088	0.000	0.000	0.000	0.000
39	A	648	THR	0	-0.040	-0.018	19.331	0.204	0.204	0.000	0.000	0.000	0.000
40	A	649	ILE	0	-0.001	0.016	22.497	-0.204	-0.204	0.000	0.000	0.000	0.000
41	A	650	GLN	0	0.073	0.033	25.382	0.084	0.084	0.000	0.000	0.000	0.000
42	A	651	PHE	0	-0.020	-0.019	27.715	0.033	0.033	0.000	0.000	0.000	0.000
43	A	652	ASN	0	0.055	0.056	31.265	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	653	THR	0	0.035	0.001	34.056	0.178	0.178	0.000	0.000	0.000	0.000
45	A	654	SER	0	0.001	-0.014	37.822	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	655	PHE	0	-0.013	0.014	40.945	0.100	0.100	0.000	0.000	0.000	0.000
47	A	656	THR	0	-0.001	0.003	37.355	0.100	0.100	0.000	0.000	0.000	0.000
48	A	657	PRO	0	0.020	0.022	36.786	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	658	ALA	0	-0.009	-0.011	34.771	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	659	SER	0	-0.027	-0.006	33.448	-0.230	-0.230	0.000	0.000	0.000	0.000
51	A	660	TRP	0	-0.040	-0.032	28.861	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	661	ASP	-1	-0.879	-0.925	29.715	-9.255	-9.255	0.000	0.000	0.000	0.000
53	A	662	ALA	0	-0.012	-0.021	27.943	-0.204	-0.204	0.000	0.000	0.000	0.000
54	A	663	ALA	0	-0.030	-0.013	28.781	0.297	0.297	0.000	0.000	0.000	0.000
55	A	664	TYR	0	0.022	-0.006	25.533	0.355	0.355	0.000	0.000	0.000	0.000
56	A	665	GLU	-1	-0.933	-0.963	23.996	-11.919	-11.919	0.000	0.000	0.000	0.000
57	A	666	LYS	1	0.876	0.934	19.956	13.405	13.405	0.000	0.000	0.000	0.000
58	A	667	VAL	0	0.025	0.034	21.676	0.138	0.138	0.000	0.000	0.000	0.000
59	A	668	PRO	0	0.050	0.017	19.597	-0.803	-0.803	0.000	0.000	0.000	0.000
60	A	669	ASN	0	-0.033	-0.033	13.492	0.918	0.918	0.000	0.000	0.000	0.000
61	A	670	THR	0	-0.042	-0.023	16.969	-0.398	-0.398	0.000	0.000	0.000	0.000
62	A	671	ASP	-1	-0.892	-0.938	18.985	-11.689	-11.689	0.000	0.000	0.000	0.000
63	A	672	SER	0	-0.024	-0.028	20.382	-0.392	-0.392	0.000	0.000	0.000	0.000
64	A	673	SER	0	-0.045	-0.029	22.559	0.117	0.117	0.000	0.000	0.000	0.000
65	A	674	PHE	0	0.017	-0.003	25.672	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	675	VAL	0	-0.012	0.003	27.755	0.176	0.176	0.000	0.000	0.000	0.000
67	A	676	VAL	0	-0.016	-0.002	30.065	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	677	GLN	0	0.007	-0.009	32.791	0.139	0.139	0.000	0.000	0.000	0.000
69	A	678	MET	0	-0.067	-0.030	35.924	-0.203	-0.203	0.000	0.000	0.000	0.000
70	A	679	SER	0	0.012	-0.001	38.401	0.171	0.171	0.000	0.000	0.000	0.000
71	A	680	PRO	0	0.011	0.017	41.536	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	681	TRP	0	-0.038	-0.023	44.836	0.017	0.017	0.000	0.000	0.000	0.000
73	A	682	ALA	0	0.038	0.026	40.852	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	683	ASN	0	-0.024	-0.003	40.070	0.073	0.073	0.000	0.000	0.000	0.000
75	A	684	TYR	0	0.039	0.026	34.761	0.031	0.031	0.000	0.000	0.000	0.000
76	A	685	THR	0	-0.047	-0.023	32.687	0.118	0.118	0.000	0.000	0.000	0.000
77	A	686	PHE	0	0.041	0.005	29.231	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	687	ARG	1	0.864	0.936	25.454	10.946	10.946	0.000	0.000	0.000	0.000
79	A	688	VAL	0	0.021	0.014	20.707	0.036	0.036	0.000	0.000	0.000	0.000
80	A	689	ILE	0	-0.012	0.003	18.662	-0.216	-0.216	0.000	0.000	0.000	0.000
81	A	690	ALA	0	0.044	0.018	14.871	0.204	0.204	0.000	0.000	0.000	0.000
82	A	691	PHE	0	0.015	-0.004	14.677	-0.272	-0.272	0.000	0.000	0.000	0.000
83	A	692	ASN	0	0.020	-0.003	8.587	0.861	0.861	0.000	0.000	0.000	0.000
84	A	693	LYS	1	0.919	0.952	8.359	26.200	26.200	0.000	0.000	0.000	0.000
85	A	694	ILE	0	-0.049	-0.008	6.819	0.033	0.033	0.000	0.000	0.000	0.000
86	A	695	GLY	0	0.029	0.009	10.682	1.377	1.377	0.000	0.000	0.000	0.000
87	A	696	ALA	0	0.001	0.005	13.724	-0.405	-0.405	0.000	0.000	0.000	0.000
88	A	697	SER	0	0.005	0.002	15.275	-0.349	-0.349	0.000	0.000	0.000	0.000
89	A	698	PRO	0	0.005	-0.005	16.160	0.820	0.820	0.000	0.000	0.000	0.000
90	A	699	PRO	0	-0.010	-0.008	19.168	-0.249	-0.249	0.000	0.000	0.000	0.000
91	A	700	SER	0	-0.018	0.004	21.827	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	701	ALA	0	0.002	-0.002	22.918	0.319	0.319	0.000	0.000	0.000	0.000
93	A	702	HIS	0	-0.059	-0.027	26.245	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	703	SER	0	-0.015	-0.019	28.891	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	704	ASP	-1	-0.865	-0.919	30.879	-8.572	-8.572	0.000	0.000	0.000	0.000
96	A	705	SER	0	-0.022	-0.016	34.372	-0.099	-0.099	0.000	0.000	0.000	0.000
97	A	707	THR	0	-0.006	-0.017	38.152	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	708	THR	0	-0.033	-0.033	40.636	0.061	0.061	0.000	0.000	0.000	0.000
99	A	709	GLN	0	-0.021	-0.021	43.244	0.210	0.210	0.000	0.000	0.000	0.000
100	A	710	PRO	0	0.006	-0.009	46.682	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	711	ASP	-1	-0.890	-0.940	48.655	-6.034	-6.034	0.000	0.000	0.000	0.000
102	A	712	VAL	0	0.030	0.024	50.350	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	713	PRO	0	-0.024	-0.008	49.129	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	714	PHE	0	-0.009	-0.019	44.421	0.038	0.038	0.000	0.000	0.000	0.000
105	A	715	LYS	1	0.815	0.905	43.927	6.801	6.801	0.000	0.000	0.000	0.000
106	A	716	ASN	0	0.055	0.047	48.626	0.113	0.113	0.000	0.000	0.000	0.000
107	A	717	PRO	0	0.019	-0.004	49.203	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	718	ASP	-1	-0.806	-0.873	45.192	-6.682	-6.682	0.000	0.000	0.000	0.000
109	A	719	ASN	0	-0.072	-0.045	45.983	0.053	0.053	0.000	0.000	0.000	0.000
110	A	720	VAL	0	0.029	0.025	50.197	0.048	0.048	0.000	0.000	0.000	0.000
111	A	721	VAL	0	-0.002	0.001	53.455	0.030	0.030	0.000	0.000	0.000	0.000
112	A	722	GLY	0	0.012	0.004	56.135	0.029	0.029	0.000	0.000	0.000	0.000
113	A	723	GLN	0	-0.021	-0.035	59.560	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	724	GLY	0	0.053	0.040	61.311	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	725	THR	0	-0.053	-0.035	60.435	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	726	GLU	-1	-0.926	-0.956	63.136	-4.666	-4.666	0.000	0.000	0.000	0.000
117	A	727	PRO	0	-0.010	-0.003	66.871	0.009	0.009	0.000	0.000	0.000	0.000
118	A	728	ASN	0	-0.019	-0.017	69.761	0.031	0.031	0.000	0.000	0.000	0.000
119	A	729	ASN	0	0.030	0.032	64.630	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	730	LEU	0	0.019	0.007	62.957	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	731	VAL	0	-0.030	-0.010	59.263	0.012	0.012	0.000	0.000	0.000	0.000
122	A	732	ILE	0	0.013	0.009	58.471	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	733	SER	0	-0.028	-0.021	54.686	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	734	TRP	0	0.004	0.002	51.660	0.066	0.066	0.000	0.000	0.000	0.000
125	A	735	THR	0	0.014	-0.008	45.688	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	736	PRO	0	-0.061	-0.033	47.705	0.013	0.013	0.000	0.000	0.000	0.000
127	A	737	MET	0	0.026	0.044	46.229	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	738	PRO	0	0.022	0.006	41.888	0.073	0.073	0.000	0.000	0.000	0.000
129	A	739	GLU	-1	-0.881	-0.973	43.999	-6.694	-6.694	0.000	0.000	0.000	0.000
130	A	740	ILE	0	-0.003	0.007	39.103	0.082	0.082	0.000	0.000	0.000	0.000
131	A	741	GLU	-1	-0.826	-0.916	42.499	-7.007	-7.007	0.000	0.000	0.000	0.000
132	A	742	HIS	1	0.829	0.923	44.922	6.611	6.611	0.000	0.000	0.000	0.000
133	A	743	ASN	0	0.015	0.015	45.934	0.075	0.075	0.000	0.000	0.000	0.000
134	A	744	ALA	0	0.005	-0.004	47.784	0.024	0.024	0.000	0.000	0.000	0.000
135	A	745	PRO	0	0.002	0.005	50.629	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	746	ASN	0	-0.042	-0.044	52.719	0.036	0.036	0.000	0.000	0.000	0.000
137	A	747	PHE	0	-0.004	0.010	50.333	0.075	0.075	0.000	0.000	0.000	0.000
138	A	748	HIS	1	0.813	0.918	53.453	5.383	5.383	0.000	0.000	0.000	0.000
139	A	749	TYR	0	0.050	0.006	50.458	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	750	TYR	0	-0.039	-0.020	56.099	0.120	0.120	0.000	0.000	0.000	0.000
141	A	751	VAL	0	0.017	0.020	58.317	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	752	SER	0	0.004	-0.013	60.505	0.065	0.065	0.000	0.000	0.000	0.000
143	A	753	TRP	0	-0.020	-0.015	62.751	-0.113	-0.113	0.000	0.000	0.000	0.000
144	A	754	LYS	1	0.942	0.985	65.317	4.691	4.691	0.000	0.000	0.000	0.000
145	A	755	ARG	1	0.968	0.995	67.707	4.305	4.305	0.000	0.000	0.000	0.000
146	A	756	ASP	-1	-0.849	-0.914	68.112	-4.580	-4.580	0.000	0.000	0.000	0.000
147	A	757	ILE	0	-0.014	-0.009	70.015	0.053	0.053	0.000	0.000	0.000	0.000
148	A	758	PRO	0	0.001	-0.014	73.320	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	759	ALA	0	-0.019	-0.018	74.923	0.037	0.037	0.000	0.000	0.000	0.000
150	A	760	ALA	0	-0.011	0.024	72.017	0.019	0.019	0.000	0.000	0.000	0.000
151	A	761	ALA	0	-0.009	-0.012	71.792	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	762	TRP	0	-0.050	-0.028	63.847	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	763	GLU	-1	-0.876	-0.929	68.658	-4.468	-4.468	0.000	0.000	0.000	0.000
154	A	764	ASN	0	-0.003	-0.008	64.938	-0.131	-0.131	0.000	0.000	0.000	0.000
155	A	765	ASN	0	-0.016	-0.004	62.707	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	766	ASN	0	0.000	-0.001	60.913	-0.120	-0.120	0.000	0.000	0.000	0.000
157	A	767	ILE	0	0.001	0.014	56.537	0.038	0.038	0.000	0.000	0.000	0.000
158	A	768	PHE	0	0.021	-0.018	56.830	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	769	ASP	-1	-0.876	-0.913	53.295	-5.951	-5.951	0.000	0.000	0.000	0.000
160	A	770	TRP	0	-0.016	-0.014	45.243	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	771	ARG	1	0.947	0.978	46.478	6.366	6.366	0.000	0.000	0.000	0.000
162	A	772	GLN	0	-0.025	-0.006	50.941	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	773	ASN	0	0.014	0.002	51.426	0.080	0.080	0.000	0.000	0.000	0.000
164	A	774	ASN	0	-0.016	-0.020	53.553	0.088	0.088	0.000	0.000	0.000	0.000
165	A	775	ILE	0	-0.003	0.011	57.161	0.019	0.019	0.000	0.000	0.000	0.000
166	A	776	VAL	0	0.020	0.014	60.934	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	777	ILE	0	-0.014	0.003	63.704	0.050	0.050	0.000	0.000	0.000	0.000
168	A	778	ALA	0	0.042	0.012	66.921	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	779	ASP	-1	-0.897	-0.945	69.826	-4.293	-4.293	0.000	0.000	0.000	0.000
170	A	780	GLN	0	-0.011	0.024	69.095	0.048	0.048	0.000	0.000	0.000	0.000
171	A	781	PRO	0	-0.029	-0.020	72.338	0.029	0.029	0.000	0.000	0.000	0.000
172	A	782	THR	0	0.012	0.009	70.786	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	783	PHE	0	-0.012	0.005	66.314	0.076	0.076	0.000	0.000	0.000	0.000
174	A	784	VAL	0	-0.046	-0.016	69.836	0.055	0.055	0.000	0.000	0.000	0.000
175	A	785	LYS	1	0.882	0.922	65.110	4.667	4.667	0.000	0.000	0.000	0.000
176	A	786	TYR	0	-0.056	-0.068	65.111	0.082	0.082	0.000	0.000	0.000	0.000
177	A	787	LEU	0	-0.044	-0.007	63.643	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	788	ILE	0	0.027	0.004	59.441	0.061	0.061	0.000	0.000	0.000	0.000
179	A	789	LYS	1	0.859	0.940	58.854	4.988	4.988	0.000	0.000	0.000	0.000
180	A	790	VAL	0	0.008	-0.001	54.981	0.045	0.045	0.000	0.000	0.000	0.000
181	A	791	VAL	0	-0.012	-0.002	55.352	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	792	ALA	0	0.020	0.011	51.926	0.008	0.008	0.000	0.000	0.000	0.000
183	A	793	ILE	0	-0.015	-0.018	53.895	0.035	0.035	0.000	0.000	0.000	0.000
184	A	794	ASN	0	-0.037	-0.036	50.973	0.065	0.065	0.000	0.000	0.000	0.000
185	A	795	ASP	-1	-0.821	-0.905	54.866	-5.411	-5.411	0.000	0.000	0.000	0.000
186	A	796	ARG	1	0.810	0.913	51.749	5.897	5.897	0.000	0.000	0.000	0.000
187	A	797	GLY	0	0.008	0.011	55.803	0.059	0.059	0.000	0.000	0.000	0.000
188	A	798	GLU	-1	-0.940	-0.976	55.813	-5.297	-5.297	0.000	0.000	0.000	0.000
189	A	799	SER	0	-0.017	-0.026	51.615	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	800	ASN	0	-0.023	-0.008	48.878	0.058	0.058	0.000	0.000	0.000	0.000
191	A	801	VAL	0	-0.013	-0.004	49.408	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	802	ALA	0	0.004	0.005	52.760	0.044	0.044	0.000	0.000	0.000	0.000
193	A	803	ALA	0	-0.018	-0.005	54.652	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	804	GLU	-1	-0.920	-0.963	53.747	-5.607	-5.607	0.000	0.000	0.000	0.000
195	A	805	GLU	-1	-0.895	-0.959	56.562	-4.869	-4.869	0.000	0.000	0.000	0.000
196	A	806	VAL	0	0.007	0.013	55.928	0.032	0.032	0.000	0.000	0.000	0.000
197	A	807	VAL	0	-0.016	-0.015	58.992	0.096	0.096	0.000	0.000	0.000	0.000
198	A	808	GLY	0	-0.005	0.007	60.512	-0.092	-0.092	0.000	0.000	0.000	0.000
199	A	809	TYR	0	-0.015	-0.015	62.555	0.112	0.112	0.000	0.000	0.000	0.000
200	A	810	SER	0	-0.002	-0.015	64.423	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	811	GLY	0	0.016	0.006	67.037	0.038	0.038	0.000	0.000	0.000	0.000
202	A	812	GLU	-1	-0.928	-0.961	63.336	-4.932	-4.932	0.000	0.000	0.000	0.000
203	A	813	ASP	-1	-0.947	-0.957	62.599	-4.891	-4.891	0.000	0.000	0.000	0.000
204	A	814	ARG	0	-0.139	-0.078	59.429	0.311	0.311	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:610:ILE)