FMO DATABASE

FMODB ID: JVZK9

Calculation Name: 5YBV-B-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol

Ligand 3-letter code: SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5YBV

Chain ID: B

ChEMBL ID:

UniProt ID: Q63ZY3

Base Structure: X-ray

Registration Date: 2025-10-06

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2785721.768896
FMO2-HF: Nuclear repulsion	2690893.789004
FMO2-HF: Total energy	-94827.979892
FMO2-MP2: Total energy	-95096.522758

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:588:MET)

Summations of interaction energy for fragment #1(A:588:MET)

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.
-71.452	-71.246	19.176	-7.671	-11.712	0.023

Interaction energy analysis for fragmet #1(A:588:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.927

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	590	LEU	0	0.010	0.003	3.821	-0.676	1.107	-0.016	-0.761	-1.007	-0.002
50	A	637	HIS	0	0.051	0.025	2.811	-2.668	-1.305	1.022	-0.736	-1.649	-0.011
52	A	639	GLU	-1	-0.785	-0.867	2.369	-32.837	-32.057	1.292	-0.445	-1.627	-0.002
53	A	640	LEU	0	-0.019	-0.018	2.410	-3.705	-1.491	1.431	-0.902	-2.743	-0.010
54	A	641	VAL	0	0.060	0.041	4.241	0.367	0.198	0.043	0.287	-0.161	0.000
56	A	643	ARG	1	0.867	0.909	2.274	38.886	33.121	15.404	-5.114	-4.525	0.048
4	A	591	SER	0	0.008	-0.012	6.133	1.116	1.116	0.000	0.000	0.000	0.000
5	A	592	PRO	0	0.061	0.025	9.203	1.353	1.353	0.000	0.000	0.000	0.000
6	A	593	ASP	-1	-0.872	-0.919	11.977	-18.204	-18.204	0.000	0.000	0.000	0.000
7	A	594	LEU	0	0.002	0.003	10.071	1.367	1.367	0.000	0.000	0.000	0.000
8	A	595	ILE	0	0.026	0.009	9.872	1.250	1.250	0.000	0.000	0.000	0.000
9	A	596	SER	0	-0.030	-0.032	13.219	1.527	1.527	0.000	0.000	0.000	0.000
10	A	597	ALA	0	-0.038	-0.012	16.454	1.194	1.194	0.000	0.000	0.000	0.000
11	A	598	CYS	0	-0.026	-0.024	14.951	0.910	0.910	0.000	0.000	0.000	0.000
12	A	599	LEU	0	0.021	0.011	16.286	0.767	0.767	0.000	0.000	0.000	0.000
13	A	600	ALA	0	-0.054	-0.017	18.901	0.847	0.847	0.000	0.000	0.000	0.000
14	A	601	LEU	0	-0.012	-0.022	19.295	0.740	0.740	0.000	0.000	0.000	0.000
15	A	602	GLU	-1	-0.890	-0.949	19.196	-14.622	-14.622	0.000	0.000	0.000	0.000
16	A	603	LYS	1	0.939	0.970	21.776	12.106	12.106	0.000	0.000	0.000	0.000
17	A	604	TYR	0	-0.028	-0.001	24.906	0.449	0.449	0.000	0.000	0.000	0.000
18	A	605	LEU	0	-0.019	-0.005	22.070	0.447	0.447	0.000	0.000	0.000	0.000
19	A	606	ASP	-1	-0.865	-0.919	24.529	-11.801	-11.801	0.000	0.000	0.000	0.000
20	A	607	ASN	0	-0.082	-0.060	27.409	0.331	0.331	0.000	0.000	0.000	0.000
21	A	608	PRO	0	0.049	0.030	29.946	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	609	ASN	0	-0.041	-0.017	31.112	0.006	0.006	0.000	0.000	0.000	0.000
23	A	610	ALA	0	0.000	0.008	29.115	0.161	0.161	0.000	0.000	0.000	0.000
24	A	611	LEU	0	-0.049	-0.029	25.412	-0.363	-0.363	0.000	0.000	0.000	0.000
25	A	612	THR	0	-0.028	-0.018	29.337	0.446	0.446	0.000	0.000	0.000	0.000
26	A	613	GLU	-1	-0.847	-0.932	29.449	-9.319	-9.319	0.000	0.000	0.000	0.000
27	A	614	ARG	1	0.846	0.904	29.580	9.954	9.954	0.000	0.000	0.000	0.000
28	A	615	GLU	-1	-0.816	-0.886	26.364	-10.899	-10.899	0.000	0.000	0.000	0.000
29	A	616	LEU	0	0.071	0.036	25.183	-0.540	-0.540	0.000	0.000	0.000	0.000
30	A	617	LYS	1	0.947	0.985	25.111	10.016	10.016	0.000	0.000	0.000	0.000
31	A	618	VAL	0	-0.001	0.005	23.974	-0.205	-0.205	0.000	0.000	0.000	0.000
32	A	619	ALA	0	0.034	0.036	21.049	-0.563	-0.563	0.000	0.000	0.000	0.000
33	A	620	TYR	0	0.036	0.011	20.382	-0.682	-0.682	0.000	0.000	0.000	0.000
34	A	621	THR	0	-0.052	-0.046	21.218	-0.187	-0.187	0.000	0.000	0.000	0.000
35	A	622	THR	0	-0.018	-0.015	16.935	-0.289	-0.289	0.000	0.000	0.000	0.000
36	A	623	VAL	0	0.007	-0.004	16.029	-0.806	-0.806	0.000	0.000	0.000	0.000
37	A	624	LEU	0	-0.014	0.002	16.497	-0.691	-0.691	0.000	0.000	0.000	0.000
38	A	625	GLN	0	-0.010	-0.024	17.612	0.154	0.154	0.000	0.000	0.000	0.000
39	A	626	GLU	-1	-0.815	-0.884	12.781	-22.107	-22.107	0.000	0.000	0.000	0.000
40	A	627	TRP	0	0.011	-0.004	10.686	-2.177	-2.177	0.000	0.000	0.000	0.000
41	A	628	LEU	0	0.010	-0.019	13.804	-0.436	-0.436	0.000	0.000	0.000	0.000
42	A	629	ARG	0	-0.076	-0.033	13.444	0.792	0.792	0.000	0.000	0.000	0.000
43	A	630	LEU	0	-0.081	-0.021	6.730	-1.157	-1.157	0.000	0.000	0.000	0.000
44	A	631	ALA	0	-0.002	-0.014	9.972	-1.207	-1.207	0.000	0.000	0.000	0.000
45	A	632	CYS	0	-0.053	0.024	12.172	0.998	0.998	0.000	0.000	0.000	0.000
46	A	633	ARG	1	0.930	0.977	12.555	18.692	18.692	0.000	0.000	0.000	0.000
47	A	634	SER	0	0.005	0.006	13.834	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	635	ASP	-1	-0.937	-0.969	9.026	-25.405	-25.405	0.000	0.000	0.000	0.000
49	A	636	ALA	0	0.067	0.019	8.841	0.083	0.083	0.000	0.000	0.000	0.000
51	A	638	PRO	0	0.078	0.040	5.833	-1.167	-1.167	0.000	0.000	0.000	0.000
55	A	642	ARG	1	0.849	0.898	7.101	27.717	27.717	0.000	0.000	0.000	0.000
57	A	644	HIS	0	0.017	0.016	5.319	0.868	0.868	0.000	0.000	0.000	0.000
58	A	645	LEU	0	0.009	0.014	8.627	1.702	1.702	0.000	0.000	0.000	0.000
59	A	646	VAL	0	-0.048	-0.032	9.959	1.416	1.416	0.000	0.000	0.000	0.000
60	A	647	THR	0	-0.013	-0.014	8.940	0.857	0.857	0.000	0.000	0.000	0.000
61	A	648	PHE	0	0.024	-0.014	11.699	1.092	1.092	0.000	0.000	0.000	0.000
62	A	649	ARG	1	0.855	0.927	14.348	17.404	17.404	0.000	0.000	0.000	0.000
63	A	650	ALA	0	-0.053	-0.024	14.367	0.922	0.922	0.000	0.000	0.000	0.000
64	A	651	MET	0	-0.070	0.002	14.928	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	652	SER	0	0.055	0.012	17.639	0.946	0.946	0.000	0.000	0.000	0.000
66	A	653	ALA	0	-0.008	-0.003	19.516	-0.384	-0.384	0.000	0.000	0.000	0.000
67	A	654	ARG	1	0.901	0.940	21.338	10.946	10.946	0.000	0.000	0.000	0.000
68	A	655	LEU	0	0.025	0.020	16.203	0.117	0.117	0.000	0.000	0.000	0.000
69	A	656	LEU	0	-0.033	-0.020	15.429	-0.355	-0.355	0.000	0.000	0.000	0.000
70	A	657	ASP	-1	-0.874	-0.932	18.031	-12.427	-12.427	0.000	0.000	0.000	0.000
71	A	658	TYR	0	-0.033	-0.015	21.008	0.159	0.159	0.000	0.000	0.000	0.000
72	A	659	VAL	0	0.000	0.001	14.950	0.097	0.097	0.000	0.000	0.000	0.000
73	A	660	VAL	0	-0.016	-0.009	16.117	-0.291	-0.291	0.000	0.000	0.000	0.000
74	A	661	ASN	0	-0.091	-0.077	17.994	0.188	0.188	0.000	0.000	0.000	0.000
75	A	662	ILE	0	-0.037	0.007	18.568	0.708	0.708	0.000	0.000	0.000	0.000
76	A	663	ALA	0	-0.004	-0.018	21.161	-0.188	-0.188	0.000	0.000	0.000	0.000
77	A	664	ASP	-1	-0.729	-0.837	22.661	-11.976	-11.976	0.000	0.000	0.000	0.000
78	A	665	SER	0	-0.018	-0.014	24.346	0.271	0.271	0.000	0.000	0.000	0.000
79	A	666	ASN	0	-0.065	-0.043	25.686	0.851	0.851	0.000	0.000	0.000	0.000
80	A	667	GLY	0	0.011	0.004	27.228	0.292	0.292	0.000	0.000	0.000	0.000
81	A	668	ASN	0	-0.032	-0.007	22.880	0.302	0.302	0.000	0.000	0.000	0.000
82	A	669	THR	0	0.036	-0.011	20.871	-0.382	-0.382	0.000	0.000	0.000	0.000
83	A	670	ALA	0	0.068	0.004	15.660	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	671	LEU	0	0.016	0.026	17.146	-0.331	-0.331	0.000	0.000	0.000	0.000
85	A	672	HIS	0	0.005	0.035	18.990	-0.243	-0.243	0.000	0.000	0.000	0.000
86	A	673	TYR	0	-0.013	-0.036	18.026	0.328	0.328	0.000	0.000	0.000	0.000
87	A	674	SER	0	-0.013	-0.022	14.814	0.142	0.142	0.000	0.000	0.000	0.000
88	A	675	VAL	0	0.007	0.005	16.475	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	676	SER	0	-0.016	-0.005	19.466	0.399	0.399	0.000	0.000	0.000	0.000
90	A	677	HIS	0	-0.103	-0.051	16.170	0.601	0.601	0.000	0.000	0.000	0.000
91	A	678	ALA	0	-0.003	0.003	17.700	-0.289	-0.289	0.000	0.000	0.000	0.000
92	A	679	ASN	0	-0.017	0.005	10.619	-0.238	-0.238	0.000	0.000	0.000	0.000
93	A	680	PHE	0	0.083	0.015	13.915	-0.496	-0.496	0.000	0.000	0.000	0.000
94	A	681	PRO	0	0.028	0.009	10.130	-0.280	-0.280	0.000	0.000	0.000	0.000
95	A	682	VAL	0	-0.026	-0.013	9.312	-0.900	-0.900	0.000	0.000	0.000	0.000
96	A	683	VAL	0	0.002	0.010	11.437	0.087	0.087	0.000	0.000	0.000	0.000
97	A	684	GLN	0	-0.004	-0.003	13.039	0.585	0.585	0.000	0.000	0.000	0.000
98	A	685	GLN	0	-0.022	-0.018	8.854	-0.501	-0.501	0.000	0.000	0.000	0.000
99	A	686	LEU	0	-0.008	0.003	12.323	0.038	0.038	0.000	0.000	0.000	0.000
100	A	687	LEU	0	-0.007	0.021	15.023	0.609	0.609	0.000	0.000	0.000	0.000
101	A	688	ASP	-1	-0.825	-0.903	14.431	-15.200	-15.200	0.000	0.000	0.000	0.000
102	A	689	SER	0	-0.080	-0.062	15.815	0.033	0.033	0.000	0.000	0.000	0.000
103	A	690	GLY	0	-0.011	-0.009	16.787	0.173	0.173	0.000	0.000	0.000	0.000
104	A	691	VAL	0	-0.014	-0.009	19.171	0.600	0.600	0.000	0.000	0.000	0.000
105	A	692	CYS	0	0.007	0.025	18.344	0.202	0.202	0.000	0.000	0.000	0.000
106	A	693	LYS	1	0.907	0.958	21.392	11.244	11.244	0.000	0.000	0.000	0.000
107	A	694	VAL	0	0.049	0.027	22.478	0.024	0.024	0.000	0.000	0.000	0.000
108	A	695	ASP	-1	-0.781	-0.879	24.717	-9.557	-9.557	0.000	0.000	0.000	0.000
109	A	696	LYS	1	0.845	0.921	25.961	10.883	10.883	0.000	0.000	0.000	0.000
110	A	697	GLN	0	0.023	-0.004	27.326	-0.211	-0.211	0.000	0.000	0.000	0.000
111	A	698	ASN	0	-0.025	-0.012	26.890	0.286	0.286	0.000	0.000	0.000	0.000
112	A	699	ARG	1	0.872	0.924	29.220	9.571	9.571	0.000	0.000	0.000	0.000
113	A	700	ALA	0	-0.022	-0.001	31.097	0.262	0.262	0.000	0.000	0.000	0.000
114	A	701	GLY	0	0.043	0.033	32.284	0.222	0.222	0.000	0.000	0.000	0.000
115	A	702	TYR	0	0.040	-0.002	29.162	0.020	0.020	0.000	0.000	0.000	0.000
116	A	703	SER	0	-0.008	-0.007	27.412	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	704	PRO	0	-0.009	-0.019	22.139	0.056	0.056	0.000	0.000	0.000	0.000
118	A	705	ILE	0	0.072	0.048	24.178	-0.107	-0.107	0.000	0.000	0.000	0.000
119	A	706	MET	0	-0.037	0.011	26.281	0.043	0.043	0.000	0.000	0.000	0.000
120	A	707	LEU	0	-0.026	-0.007	23.699	0.104	0.104	0.000	0.000	0.000	0.000
121	A	708	THR	0	-0.015	-0.017	23.180	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	709	ALA	0	-0.011	0.005	25.063	0.011	0.011	0.000	0.000	0.000	0.000
123	A	710	LEU	0	0.003	0.002	25.755	0.229	0.229	0.000	0.000	0.000	0.000
124	A	711	ALA	0	-0.009	0.012	22.380	-0.191	-0.191	0.000	0.000	0.000	0.000
125	A	712	THR	0	-0.063	-0.035	23.412	0.566	0.566	0.000	0.000	0.000	0.000
126	A	713	LEU	0	-0.025	0.002	21.887	-0.530	-0.530	0.000	0.000	0.000	0.000
127	A	714	LYS	1	0.856	0.932	19.776	11.448	11.448	0.000	0.000	0.000	0.000
128	A	715	THR	0	-0.029	-0.015	17.120	0.211	0.211	0.000	0.000	0.000	0.000
129	A	716	GLN	0	0.039	-0.001	20.191	0.291	0.291	0.000	0.000	0.000	0.000
130	A	717	ASP	-1	-0.886	-0.934	16.034	-13.912	-13.912	0.000	0.000	0.000	0.000
131	A	718	ASP	-1	-0.793	-0.905	17.165	-13.846	-13.846	0.000	0.000	0.000	0.000
132	A	719	ILE	0	-0.001	0.006	18.966	0.227	0.227	0.000	0.000	0.000	0.000
133	A	720	GLU	-1	-0.893	-0.958	20.313	-10.625	-10.625	0.000	0.000	0.000	0.000
134	A	721	THR	0	-0.045	-0.034	16.520	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	722	VAL	0	-0.030	-0.014	19.253	0.104	0.104	0.000	0.000	0.000	0.000
136	A	723	LEU	0	0.004	0.004	22.251	0.368	0.368	0.000	0.000	0.000	0.000
137	A	724	GLN	0	-0.051	-0.009	18.573	0.283	0.283	0.000	0.000	0.000	0.000
138	A	725	LEU	0	-0.032	-0.034	21.186	0.121	0.121	0.000	0.000	0.000	0.000
139	A	726	PHE	0	-0.022	-0.030	22.920	0.220	0.220	0.000	0.000	0.000	0.000
140	A	727	ARG	1	0.935	0.966	25.532	10.378	10.378	0.000	0.000	0.000	0.000
141	A	728	LEU	0	-0.050	-0.015	22.028	0.091	0.091	0.000	0.000	0.000	0.000
142	A	729	GLY	0	-0.017	-0.014	26.394	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	730	ASN	0	-0.035	-0.021	28.945	0.263	0.263	0.000	0.000	0.000	0.000
144	A	731	ILE	0	0.018	0.009	29.401	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	732	ASN	0	0.020	0.023	31.803	0.014	0.014	0.000	0.000	0.000	0.000
146	A	733	ALA	0	-0.046	-0.017	32.822	0.210	0.210	0.000	0.000	0.000	0.000
147	A	734	LYS	1	0.811	0.910	34.883	7.147	7.147	0.000	0.000	0.000	0.000
148	A	735	ALA	0	0.013	0.001	34.000	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	736	SER	0	-0.040	-0.022	35.176	0.208	0.208	0.000	0.000	0.000	0.000
150	A	737	GLN	0	-0.041	-0.016	35.358	0.336	0.336	0.000	0.000	0.000	0.000
151	A	738	ALA	0	0.042	0.017	37.846	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	739	GLY	0	0.063	0.054	39.161	0.099	0.099	0.000	0.000	0.000	0.000
153	A	740	GLN	0	-0.009	-0.018	36.596	-0.141	-0.141	0.000	0.000	0.000	0.000
154	A	741	THR	0	0.037	-0.003	34.865	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	742	ALA	0	0.017	-0.001	29.986	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	743	LEU	0	0.033	0.027	31.868	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	744	MET	0	0.037	0.053	34.177	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	745	LEU	0	0.029	0.029	31.558	0.028	0.028	0.000	0.000	0.000	0.000
159	A	746	ALA	0	0.021	0.006	30.507	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	747	VAL	0	-0.040	-0.016	31.937	0.003	0.003	0.000	0.000	0.000	0.000
161	A	748	SER	0	0.018	0.009	35.492	0.134	0.134	0.000	0.000	0.000	0.000
162	A	749	HIS	0	-0.070	-0.037	31.369	0.064	0.064	0.000	0.000	0.000	0.000
163	A	750	GLY	0	0.033	0.025	32.420	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	751	ARG	1	0.798	0.888	27.248	9.591	9.591	0.000	0.000	0.000	0.000
165	A	752	VAL	0	0.019	-0.005	30.971	-0.080	-0.080	0.000	0.000	0.000	0.000
166	A	753	ASP	-1	-0.835	-0.928	26.550	-10.137	-10.137	0.000	0.000	0.000	0.000
167	A	754	VAL	0	0.047	0.036	26.008	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	755	VAL	0	0.019	0.008	28.491	0.059	0.059	0.000	0.000	0.000	0.000
169	A	756	LYS	1	0.843	0.922	30.942	8.324	8.324	0.000	0.000	0.000	0.000
170	A	757	ALA	0	0.009	0.007	27.065	0.075	0.075	0.000	0.000	0.000	0.000
171	A	758	LEU	0	0.002	0.000	29.126	0.014	0.014	0.000	0.000	0.000	0.000
172	A	759	LEU	0	-0.006	-0.011	31.175	0.117	0.117	0.000	0.000	0.000	0.000
173	A	760	ALA	0	-0.024	-0.003	30.799	0.138	0.138	0.000	0.000	0.000	0.000
174	A	761	CYS	0	-0.111	-0.052	29.335	-0.223	-0.223	0.000	0.000	0.000	0.000
175	A	762	GLU	-1	-0.932	-0.962	32.097	-7.658	-7.658	0.000	0.000	0.000	0.000
176	A	763	ALA	0	-0.063	-0.027	33.668	0.083	0.083	0.000	0.000	0.000	0.000
177	A	764	ASP	-1	-0.899	-0.957	35.609	-6.824	-6.824	0.000	0.000	0.000	0.000
178	A	765	VAL	0	-0.022	-0.026	39.087	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	766	ASN	0	-0.022	-0.024	40.634	0.112	0.112	0.000	0.000	0.000	0.000
180	A	767	VAL	0	-0.021	0.001	39.197	0.095	0.095	0.000	0.000	0.000	0.000
181	A	768	GLN	0	-0.043	-0.024	42.041	0.007	0.007	0.000	0.000	0.000	0.000
182	A	769	ASP	-1	-0.817	-0.922	40.794	-7.069	-7.069	0.000	0.000	0.000	0.000
183	A	770	ASP	-1	-0.878	-0.965	42.290	-6.936	-6.936	0.000	0.000	0.000	0.000
184	A	771	ASP	-1	-0.905	-0.924	44.509	-6.382	-6.382	0.000	0.000	0.000	0.000
185	A	772	GLY	0	0.010	-0.002	45.929	0.155	0.155	0.000	0.000	0.000	0.000
186	A	773	SER	0	0.010	-0.002	43.130	0.117	0.117	0.000	0.000	0.000	0.000
187	A	774	THR	0	0.041	0.003	43.039	-0.159	-0.159	0.000	0.000	0.000	0.000
188	A	775	ALA	0	0.033	0.010	38.768	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	776	LEU	0	0.006	-0.005	40.397	-0.049	-0.049	0.000	0.000	0.000	0.000
190	A	777	MET	0	0.044	0.057	43.091	0.004	0.004	0.000	0.000	0.000	0.000
191	A	778	CYS	0	0.009	0.014	39.353	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	779	ALA	0	-0.019	-0.016	40.218	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	780	CYS	0	-0.102	-0.042	41.207	0.066	0.066	0.000	0.000	0.000	0.000
194	A	781	GLU	-1	-0.857	-0.932	43.067	-6.343	-6.343	0.000	0.000	0.000	0.000
195	A	782	HIS	0	-0.099	-0.057	39.263	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	783	GLY	0	0.023	0.022	41.313	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	784	HIS	0	-0.051	-0.027	36.924	0.034	0.034	0.000	0.000	0.000	0.000
198	A	785	LYS	1	0.880	0.929	40.267	6.401	6.401	0.000	0.000	0.000	0.000
199	A	786	GLU	-1	-0.845	-0.925	36.154	-7.806	-7.806	0.000	0.000	0.000	0.000
200	A	787	ILE	0	-0.005	0.004	34.914	0.001	0.001	0.000	0.000	0.000	0.000
201	A	788	ALA	0	0.058	0.027	38.519	0.020	0.020	0.000	0.000	0.000	0.000
202	A	789	GLY	0	0.012	-0.002	41.948	0.097	0.097	0.000	0.000	0.000	0.000
203	A	790	LEU	0	-0.063	-0.040	35.566	0.026	0.026	0.000	0.000	0.000	0.000
204	A	791	LEU	0	0.016	0.001	38.111	0.009	0.009	0.000	0.000	0.000	0.000
205	A	792	LEU	0	0.005	0.008	40.997	0.100	0.100	0.000	0.000	0.000	0.000
206	A	793	ALA	0	-0.029	0.000	41.073	0.126	0.126	0.000	0.000	0.000	0.000
207	A	794	VAL	0	0.014	0.024	39.927	0.012	0.012	0.000	0.000	0.000	0.000
208	A	795	PRO	0	0.005	-0.009	42.660	0.133	0.133	0.000	0.000	0.000	0.000
209	A	796	SER	0	-0.015	-0.011	43.619	0.107	0.107	0.000	0.000	0.000	0.000
210	A	797	CYS	0	-0.050	-0.007	43.924	0.022	0.022	0.000	0.000	0.000	0.000
211	A	798	ASP	-1	-0.804	-0.881	45.723	-5.698	-5.698	0.000	0.000	0.000	0.000
212	A	799	ILE	0	-0.029	-0.033	48.385	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	800	SER	0	-0.113	-0.081	50.157	0.083	0.083	0.000	0.000	0.000	0.000
214	A	801	LEU	0	-0.002	0.007	47.058	0.060	0.060	0.000	0.000	0.000	0.000
215	A	802	THR	0	-0.021	-0.015	50.690	0.013	0.013	0.000	0.000	0.000	0.000
216	A	803	ASP	-1	-0.800	-0.888	48.969	-5.932	-5.932	0.000	0.000	0.000	0.000
217	A	804	ARG	1	0.716	0.806	48.365	6.167	6.167	0.000	0.000	0.000	0.000
218	A	805	ASP	-1	-0.871	-0.902	51.832	-5.651	-5.651	0.000	0.000	0.000	0.000
219	A	806	GLY	0	-0.047	-0.016	53.722	0.124	0.124	0.000	0.000	0.000	0.000
220	A	807	SER	0	-0.022	-0.032	51.259	0.110	0.110	0.000	0.000	0.000	0.000
221	A	808	THR	0	0.030	-0.005	51.344	-0.101	-0.101	0.000	0.000	0.000	0.000
222	A	809	ALA	0	0.023	0.001	47.724	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	810	LEU	0	-0.014	-0.009	49.294	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	811	MET	0	-0.025	0.019	52.135	0.035	0.035	0.000	0.000	0.000	0.000
225	A	812	VAL	0	0.096	0.052	46.877	0.009	0.009	0.000	0.000	0.000	0.000
226	A	813	ALA	0	-0.025	-0.018	48.797	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	814	LEU	0	-0.074	-0.036	49.727	0.011	0.011	0.000	0.000	0.000	0.000
228	A	815	ASP	-1	-0.904	-0.941	52.283	-5.459	-5.459	0.000	0.000	0.000	0.000
229	A	816	ALA	0	-0.019	0.000	47.572	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	817	GLY	0	-0.014	-0.008	49.168	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	818	GLN	0	-0.032	-0.013	46.148	-0.070	-0.070	0.000	0.000	0.000	0.000
232	A	819	SER	0	-0.012	-0.011	49.338	0.025	0.025	0.000	0.000	0.000	0.000
233	A	820	GLU	-1	-0.872	-0.945	47.796	-6.023	-6.023	0.000	0.000	0.000	0.000
234	A	821	ILE	0	0.017	-0.001	44.237	0.001	0.001	0.000	0.000	0.000	0.000
235	A	822	ALA	0	0.037	0.020	48.243	0.023	0.023	0.000	0.000	0.000	0.000
236	A	823	SER	0	-0.029	-0.008	51.706	0.087	0.087	0.000	0.000	0.000	0.000
237	A	824	MET	0	-0.051	-0.009	44.202	0.026	0.026	0.000	0.000	0.000	0.000
238	A	825	LEU	0	0.000	0.006	48.100	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	826	TYR	0	0.014	-0.013	51.214	0.050	0.050	0.000	0.000	0.000	0.000
240	A	827	SER	0	-0.046	-0.030	51.603	0.089	0.089	0.000	0.000	0.000	0.000
241	A	828	ARG	1	0.777	0.900	46.728	6.142	6.142	0.000	0.000	0.000	0.000
242	A	829	MET	0	-0.074	-0.040	52.468	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	830	ASN	-1	-0.983	-0.961	56.006	-5.040	-5.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:588:MET)