FMO DATABASE

FMODB ID: 7Y99K

Calculation Name: 2AQX-B-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | magnesium ion

Ligand 3-letter code: ATP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AQX

Chain ID: B

ChEMBL ID:

UniProt ID: P42335

Base Structure: X-ray

Registration Date: 2025-10-03

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4174151.966006
FMO2-HF: Nuclear repulsion	4056254.101295
FMO2-HF: Total energy	-117897.864711
FMO2-MP2: Total energy	-118236.652364

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:651:VAL)

Summations of interaction energy for fragment #1(A:651: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.
9.92	17.439	3.612	-4.246	-6.886	-0.037

Interaction energy analysis for fragmet #1(A:651:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.913

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	653	TRP	0	0.076	0.035	2.042	-0.131	3.295	1.495	-1.645	-3.277	-0.011
4	A	654	SER	0	-0.008	0.002	2.333	5.760	6.578	1.468	-0.704	-1.582	-0.003
5	A	655	PRO	0	-0.009	0.002	2.658	-19.507	-16.261	0.650	-1.894	-2.002	-0.023
6	A	656	PHE	0	0.020	-0.001	5.157	1.356	1.385	-0.001	-0.003	-0.025	0.000
7	A	657	VAL	0	0.000	0.008	7.206	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	658	MET	0	0.016	0.015	8.873	1.631	1.631	0.000	0.000	0.000	0.000
9	A	659	SER	0	-0.004	-0.011	11.990	0.422	0.422	0.000	0.000	0.000	0.000
10	A	660	PHE	0	0.019	0.010	15.234	0.579	0.579	0.000	0.000	0.000	0.000
11	A	661	LYS	1	0.945	0.973	18.896	12.398	12.398	0.000	0.000	0.000	0.000
12	A	662	LYS	1	1.004	1.007	20.440	13.462	13.462	0.000	0.000	0.000	0.000
13	A	663	LYS	1	0.933	0.948	23.610	10.418	10.418	0.000	0.000	0.000	0.000
14	A	664	TYR	0	-0.011	-0.017	26.185	-0.229	-0.229	0.000	0.000	0.000	0.000
15	A	665	PRO	0	-0.029	-0.003	29.561	0.050	0.050	0.000	0.000	0.000	0.000
16	A	666	TRP	0	0.012	-0.008	32.394	0.115	0.115	0.000	0.000	0.000	0.000
17	A	667	ILE	0	-0.003	-0.007	34.262	0.230	0.230	0.000	0.000	0.000	0.000
18	A	668	GLN	0	-0.046	-0.012	37.217	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	669	LEU	0	-0.031	0.001	40.255	0.169	0.169	0.000	0.000	0.000	0.000
20	A	670	ALA	0	0.088	0.058	42.791	0.185	0.185	0.000	0.000	0.000	0.000
21	A	671	GLY	0	0.024	0.006	44.169	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	672	HIS	0	0.014	0.005	46.366	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	673	ALA	0	0.078	0.047	45.295	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	674	GLY	0	-0.017	-0.014	43.712	0.084	0.084	0.000	0.000	0.000	0.000
25	A	675	SER	0	-0.043	-0.038	43.479	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	676	PHE	0	0.066	0.034	37.996	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	677	LYS	1	0.851	0.929	36.706	7.723	7.723	0.000	0.000	0.000	0.000
28	A	678	ALA	0	0.051	0.036	31.771	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	679	ALA	0	-0.010	-0.004	30.762	0.166	0.166	0.000	0.000	0.000	0.000
30	A	680	ALA	0	-0.012	-0.007	25.869	-0.216	-0.216	0.000	0.000	0.000	0.000
31	A	681	ASN	0	-0.053	-0.053	21.899	0.456	0.456	0.000	0.000	0.000	0.000
32	A	682	GLY	0	0.088	0.071	24.400	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	683	ARG	1	0.913	0.981	26.077	11.170	11.170	0.000	0.000	0.000	0.000
34	A	684	ILE	0	-0.022	-0.011	29.598	0.095	0.095	0.000	0.000	0.000	0.000
35	A	685	LEU	0	-0.029	-0.005	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	686	LYS	1	0.841	0.902	36.203	7.449	7.449	0.000	0.000	0.000	0.000
37	A	687	LYS	1	0.847	0.928	39.501	6.915	6.915	0.000	0.000	0.000	0.000
38	A	688	HIS	0	-0.079	-0.047	41.387	0.114	0.114	0.000	0.000	0.000	0.000
39	A	689	CYS	0	-0.021	-0.001	43.214	0.209	0.209	0.000	0.000	0.000	0.000
40	A	690	GLU	-1	-0.766	-0.879	44.154	-6.913	-6.913	0.000	0.000	0.000	0.000
41	A	691	SER	0	-0.004	-0.011	45.431	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	692	GLU	-1	-0.761	-0.865	41.018	-7.457	-7.457	0.000	0.000	0.000	0.000
43	A	693	GLN	0	0.008	0.020	39.571	0.011	0.011	0.000	0.000	0.000	0.000
44	A	694	ARG	1	0.878	0.925	40.767	6.433	6.433	0.000	0.000	0.000	0.000
45	A	695	CYS	0	-0.038	-0.011	42.451	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	696	LEU	0	0.011	0.003	36.628	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	697	ASP	-1	-0.874	-0.951	37.256	-8.211	-8.211	0.000	0.000	0.000	0.000
48	A	698	ARG	1	0.890	0.946	37.942	6.959	6.959	0.000	0.000	0.000	0.000
49	A	699	LEU	0	0.001	0.002	37.395	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	700	MET	0	-0.068	0.006	32.681	-0.370	-0.370	0.000	0.000	0.000	0.000
51	A	701	ALA	0	-0.005	0.004	33.606	-0.301	-0.301	0.000	0.000	0.000	0.000
52	A	702	ASP	-1	-0.780	-0.850	36.075	-7.492	-7.492	0.000	0.000	0.000	0.000
53	A	703	VAL	0	0.017	0.003	35.637	-0.248	-0.248	0.000	0.000	0.000	0.000
54	A	704	LEU	0	0.022	-0.003	35.526	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	705	ARG	1	0.894	0.960	29.120	9.686	9.686	0.000	0.000	0.000	0.000
56	A	706	PRO	0	-0.024	-0.022	30.353	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	707	PHE	0	-0.035	-0.024	31.586	-0.147	-0.147	0.000	0.000	0.000	0.000
58	A	708	VAL	0	0.003	0.010	33.800	0.265	0.265	0.000	0.000	0.000	0.000
59	A	709	PRO	0	-0.005	-0.002	31.840	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	710	ALA	0	0.002	0.009	28.908	0.175	0.175	0.000	0.000	0.000	0.000
61	A	711	TYR	0	-0.007	-0.043	30.879	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	712	HIS	0	-0.100	-0.077	27.560	-0.171	-0.171	0.000	0.000	0.000	0.000
63	A	713	GLY	0	0.058	0.037	32.205	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	714	ASP	-1	-0.845	-0.902	35.702	-7.787	-7.787	0.000	0.000	0.000	0.000
65	A	715	VAL	0	-0.002	-0.005	34.717	-0.177	-0.177	0.000	0.000	0.000	0.000
66	A	716	VAL	0	0.007	0.004	37.484	0.203	0.203	0.000	0.000	0.000	0.000
67	A	717	LYS	1	0.923	0.942	36.367	8.193	8.193	0.000	0.000	0.000	0.000
68	A	718	ASP	-1	-0.941	-0.977	39.422	-7.303	-7.303	0.000	0.000	0.000	0.000
69	A	719	GLY	0	0.030	0.031	42.065	0.132	0.132	0.000	0.000	0.000	0.000
70	A	720	GLU	-1	-0.869	-0.929	43.395	-6.787	-6.787	0.000	0.000	0.000	0.000
71	A	721	ARG	1	0.860	0.929	41.891	7.095	7.095	0.000	0.000	0.000	0.000
72	A	722	TYR	0	-0.035	-0.041	38.481	0.088	0.088	0.000	0.000	0.000	0.000
73	A	723	ASN	0	0.056	0.032	38.287	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	724	GLN	0	-0.039	-0.014	30.595	-0.310	-0.310	0.000	0.000	0.000	0.000
75	A	725	MET	0	-0.013	-0.012	32.512	0.088	0.088	0.000	0.000	0.000	0.000
76	A	726	ASP	-1	-0.810	-0.902	27.330	-11.045	-11.045	0.000	0.000	0.000	0.000
77	A	727	ASP	-1	-0.804	-0.892	29.120	-9.391	-9.391	0.000	0.000	0.000	0.000
78	A	728	LEU	0	-0.003	-0.003	28.923	-0.279	-0.279	0.000	0.000	0.000	0.000
79	A	729	LEU	0	-0.028	-0.033	29.985	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	730	ALA	0	-0.046	-0.009	25.170	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	731	ASP	-1	-0.922	-0.943	22.760	-12.891	-12.891	0.000	0.000	0.000	0.000
82	A	732	PHE	0	-0.044	-0.028	24.860	0.068	0.068	0.000	0.000	0.000	0.000
83	A	733	ASP	-1	-0.908	-0.945	24.651	-11.806	-11.806	0.000	0.000	0.000	0.000
84	A	734	SER	0	-0.080	-0.055	27.854	0.273	0.273	0.000	0.000	0.000	0.000
85	A	735	PRO	0	0.027	0.027	30.359	0.232	0.232	0.000	0.000	0.000	0.000
86	A	736	CYS	0	-0.039	0.003	32.868	0.297	0.297	0.000	0.000	0.000	0.000
87	A	737	VAL	0	-0.009	-0.018	35.245	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	738	MET	0	0.001	0.009	37.756	0.260	0.260	0.000	0.000	0.000	0.000
89	A	739	ASP	-1	-0.874	-0.919	40.354	-7.267	-7.267	0.000	0.000	0.000	0.000
90	A	740	CYS	0	0.027	0.013	42.714	0.193	0.193	0.000	0.000	0.000	0.000
91	A	741	LYS	1	0.862	0.951	45.018	6.487	6.487	0.000	0.000	0.000	0.000
92	A	742	MET	0	-0.019	-0.004	45.144	0.097	0.097	0.000	0.000	0.000	0.000
93	A	743	GLY	0	0.048	0.032	48.303	0.031	0.031	0.000	0.000	0.000	0.000
94	A	744	VAL	0	-0.059	-0.032	51.447	0.029	0.029	0.000	0.000	0.000	0.000
95	A	745	ARG	1	0.705	0.820	54.008	5.688	5.688	0.000	0.000	0.000	0.000
96	A	746	THR	0	-0.051	-0.043	51.953	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	747	TYR	0	-0.086	-0.039	53.357	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	748	LEU	0	0.060	0.026	52.068	0.033	0.033	0.000	0.000	0.000	0.000
99	A	749	GLU	-1	-0.733	-0.863	55.834	-5.108	-5.108	0.000	0.000	0.000	0.000
100	A	750	GLU	-1	-0.901	-0.937	55.327	-5.568	-5.568	0.000	0.000	0.000	0.000
101	A	751	GLU	-1	-0.848	-0.927	55.500	-5.604	-5.604	0.000	0.000	0.000	0.000
102	A	752	LEU	0	-0.034	-0.004	59.536	0.084	0.084	0.000	0.000	0.000	0.000
103	A	753	THR	0	0.040	0.011	62.215	0.124	0.124	0.000	0.000	0.000	0.000
104	A	754	LYS	1	0.878	0.934	61.013	5.230	5.230	0.000	0.000	0.000	0.000
105	A	755	ALA	0	-0.077	-0.041	63.498	0.060	0.060	0.000	0.000	0.000	0.000
106	A	756	ARG	1	0.819	0.840	65.245	4.792	4.792	0.000	0.000	0.000	0.000
107	A	757	LYS	1	0.938	0.985	65.432	4.846	4.846	0.000	0.000	0.000	0.000
108	A	758	LYS	1	0.943	0.972	67.680	4.669	4.669	0.000	0.000	0.000	0.000
109	A	759	PRO	0	0.041	0.043	69.745	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	760	SER	0	-0.032	-0.023	69.906	0.065	0.065	0.000	0.000	0.000	0.000
111	A	761	LEU	0	0.021	0.015	70.333	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	762	ARG	1	0.763	0.856	63.964	4.816	4.816	0.000	0.000	0.000	0.000
113	A	763	LYS	1	1.030	1.009	68.909	4.577	4.577	0.000	0.000	0.000	0.000
114	A	764	ASP	-1	-0.786	-0.886	65.894	-4.757	-4.757	0.000	0.000	0.000	0.000
115	A	765	MET	0	-0.061	-0.014	63.055	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	766	TYR	0	0.109	0.068	66.604	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	767	GLN	0	0.009	0.005	68.433	0.064	0.064	0.000	0.000	0.000	0.000
118	A	768	LYS	1	0.974	0.973	60.821	5.102	5.102	0.000	0.000	0.000	0.000
119	A	769	MET	0	-0.053	-0.005	64.833	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	770	VAL	0	0.032	0.009	66.765	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	771	GLU	-1	-0.999	-0.985	62.791	-5.003	-5.003	0.000	0.000	0.000	0.000
122	A	772	VAL	0	-0.092	-0.053	61.918	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	773	ASP	-1	-0.800	-0.913	64.568	-4.663	-4.663	0.000	0.000	0.000	0.000
124	A	774	PRO	0	-0.022	-0.025	67.457	0.024	0.024	0.000	0.000	0.000	0.000
125	A	775	GLU	-1	-0.949	-0.963	70.718	-4.258	-4.258	0.000	0.000	0.000	0.000
126	A	776	ALA	0	-0.029	0.013	68.090	0.020	0.020	0.000	0.000	0.000	0.000
127	A	777	PRO	0	-0.070	-0.042	70.124	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	778	THR	0	0.003	-0.011	72.563	0.016	0.016	0.000	0.000	0.000	0.000
129	A	779	GLU	-1	-0.772	-0.882	75.490	-3.986	-3.986	0.000	0.000	0.000	0.000
130	A	780	GLU	-1	-0.835	-0.920	77.876	-4.061	-4.061	0.000	0.000	0.000	0.000
131	A	781	GLU	-1	-0.782	-0.858	72.426	-4.418	-4.418	0.000	0.000	0.000	0.000
132	A	782	LYS	1	0.837	0.901	75.885	4.015	4.015	0.000	0.000	0.000	0.000
133	A	783	ALA	0	-0.015	0.000	77.094	0.014	0.014	0.000	0.000	0.000	0.000
134	A	784	GLN	0	-0.057	-0.030	76.546	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	785	ARG	1	0.858	0.942	74.378	4.195	4.195	0.000	0.000	0.000	0.000
136	A	786	ALA	0	-0.051	-0.033	72.824	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	787	VAL	0	0.068	0.043	68.576	0.014	0.014	0.000	0.000	0.000	0.000
138	A	788	THR	0	0.030	0.018	69.156	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	789	LYS	1	0.966	0.973	60.527	5.101	5.101	0.000	0.000	0.000	0.000
140	A	790	PRO	0	0.000	-0.015	64.915	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	791	ARG	1	0.833	0.893	65.060	4.462	4.462	0.000	0.000	0.000	0.000
142	A	792	TYR	0	0.050	0.022	61.512	-0.097	-0.097	0.000	0.000	0.000	0.000
143	A	793	MET	0	-0.086	-0.044	59.652	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	794	GLN	0	0.057	0.034	60.930	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	795	TRP	0	0.036	0.030	62.496	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	796	ARG	1	0.927	0.946	56.539	5.377	5.377	0.000	0.000	0.000	0.000
147	A	797	GLU	-1	-0.744	-0.857	55.934	-5.692	-5.692	0.000	0.000	0.000	0.000
148	A	798	THR	0	-0.018	-0.017	58.298	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	799	ILE	0	-0.044	-0.007	58.630	0.028	0.028	0.000	0.000	0.000	0.000
150	A	800	SER	0	0.031	0.025	54.595	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	801	SER	0	-0.001	-0.026	52.639	0.062	0.062	0.000	0.000	0.000	0.000
152	A	802	THR	0	-0.044	-0.006	53.409	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	803	ALA	0	0.026	0.002	54.800	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	804	THR	0	-0.059	-0.030	57.162	0.062	0.062	0.000	0.000	0.000	0.000
155	A	805	LEU	0	-0.024	-0.007	52.784	0.021	0.021	0.000	0.000	0.000	0.000
156	A	806	GLY	0	0.063	0.037	52.608	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	807	PHE	0	0.003	0.002	48.475	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	808	ARG	1	0.771	0.914	49.670	6.085	6.085	0.000	0.000	0.000	0.000
159	A	809	ILE	0	0.042	0.018	45.957	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	810	GLU	-1	-0.887	-0.936	46.057	-6.189	-6.189	0.000	0.000	0.000	0.000
161	A	811	GLY	0	-0.032	-0.041	44.889	0.064	0.064	0.000	0.000	0.000	0.000
162	A	812	ILE	0	0.032	0.023	42.405	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	813	LYS	1	0.841	0.935	35.976	8.376	8.376	0.000	0.000	0.000	0.000
164	A	814	LYS	1	0.884	0.924	39.635	6.551	6.551	0.000	0.000	0.000	0.000
165	A	815	GLU	-1	-0.820	-0.931	34.938	-8.604	-8.604	0.000	0.000	0.000	0.000
166	A	816	ASP	-1	-0.886	-0.905	38.138	-7.256	-7.256	0.000	0.000	0.000	0.000
167	A	817	GLY	0	-0.025	-0.013	39.375	0.032	0.032	0.000	0.000	0.000	0.000
168	A	818	SER	0	-0.094	-0.057	40.258	0.084	0.084	0.000	0.000	0.000	0.000
169	A	819	VAL	0	0.010	-0.017	42.551	-0.137	-0.137	0.000	0.000	0.000	0.000
170	A	820	ASN	0	-0.019	0.002	44.657	0.102	0.102	0.000	0.000	0.000	0.000
171	A	821	ARG	1	0.923	0.918	43.960	6.707	6.707	0.000	0.000	0.000	0.000
172	A	822	ASP	-1	-0.920	-0.947	49.148	-5.558	-5.558	0.000	0.000	0.000	0.000
173	A	823	PHE	0	0.044	0.027	47.405	0.029	0.029	0.000	0.000	0.000	0.000
174	A	824	LYS	1	0.888	0.949	52.735	5.431	5.431	0.000	0.000	0.000	0.000
175	A	825	LYS	1	0.902	0.951	55.977	5.061	5.061	0.000	0.000	0.000	0.000
176	A	826	THR	0	-0.002	0.013	51.695	0.049	0.049	0.000	0.000	0.000	0.000
177	A	827	LYS	1	0.916	0.951	54.867	5.080	5.080	0.000	0.000	0.000	0.000
178	A	828	THR	0	-0.021	-0.016	56.836	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	829	ARG	1	0.928	0.934	51.896	5.748	5.748	0.000	0.000	0.000	0.000
180	A	830	GLU	-1	-0.842	-0.912	52.834	-5.556	-5.556	0.000	0.000	0.000	0.000
181	A	831	GLN	0	0.029	0.018	53.019	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	832	VAL	0	-0.007	0.006	48.956	-0.100	-0.100	0.000	0.000	0.000	0.000
183	A	833	THR	0	0.008	-0.019	48.750	-0.166	-0.166	0.000	0.000	0.000	0.000
184	A	834	GLU	-1	-0.957	-0.969	48.395	-6.074	-6.074	0.000	0.000	0.000	0.000
185	A	835	ALA	0	-0.021	-0.012	47.872	-0.126	-0.126	0.000	0.000	0.000	0.000
186	A	836	PHE	0	0.017	-0.021	44.503	-0.173	-0.173	0.000	0.000	0.000	0.000
187	A	837	ARG	1	0.989	0.995	43.702	6.103	6.103	0.000	0.000	0.000	0.000
188	A	838	GLU	-1	-0.833	-0.913	44.338	-6.653	-6.653	0.000	0.000	0.000	0.000
189	A	839	PHE	0	-0.032	-0.026	38.318	-0.151	-0.151	0.000	0.000	0.000	0.000
190	A	840	THR	0	-0.024	-0.011	39.274	-0.236	-0.236	0.000	0.000	0.000	0.000
191	A	841	LYS	1	0.895	0.945	39.007	7.346	7.346	0.000	0.000	0.000	0.000
192	A	842	GLY	0	0.011	0.013	41.664	0.010	0.010	0.000	0.000	0.000	0.000
193	A	843	ASN	0	-0.064	-0.044	35.006	0.000	0.000	0.000	0.000	0.000	0.000
194	A	844	GLN	0	0.067	0.009	38.630	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	845	ASN	0	-0.040	-0.025	33.372	0.161	0.161	0.000	0.000	0.000	0.000
196	A	846	ILE	0	-0.017	-0.007	33.946	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	847	LEU	0	-0.012	-0.002	35.985	0.018	0.018	0.000	0.000	0.000	0.000
198	A	848	ILE	0	-0.001	0.001	36.260	0.048	0.048	0.000	0.000	0.000	0.000
199	A	849	ALA	0	0.001	0.010	33.305	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	850	TYR	0	-0.031	-0.056	35.166	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	851	ARG	1	0.810	0.894	37.544	7.467	7.467	0.000	0.000	0.000	0.000
202	A	852	ASP	-1	-0.792	-0.885	36.452	-7.663	-7.663	0.000	0.000	0.000	0.000
203	A	853	ARG	1	0.837	0.941	31.587	8.919	8.919	0.000	0.000	0.000	0.000
204	A	854	LEU	0	0.017	0.001	36.445	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	855	LYS	1	0.943	0.986	39.649	7.213	7.213	0.000	0.000	0.000	0.000
206	A	856	ALA	0	-0.019	-0.002	35.560	0.051	0.051	0.000	0.000	0.000	0.000
207	A	857	ILE	0	-0.031	-0.010	37.027	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	858	ARG	1	0.798	0.855	39.031	6.498	6.498	0.000	0.000	0.000	0.000
209	A	859	ALA	0	0.056	0.030	40.039	0.079	0.079	0.000	0.000	0.000	0.000
210	A	860	THR	0	-0.037	-0.023	36.994	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	861	LEU	0	-0.035	-0.020	40.067	0.022	0.022	0.000	0.000	0.000	0.000
212	A	862	GLU	-1	-0.859	-0.910	42.956	-6.627	-6.627	0.000	0.000	0.000	0.000
213	A	863	ILE	0	-0.007	-0.001	39.909	0.100	0.100	0.000	0.000	0.000	0.000
214	A	864	SER	0	-0.039	-0.050	41.112	0.120	0.120	0.000	0.000	0.000	0.000
215	A	865	PRO	0	0.006	-0.002	41.282	0.174	0.174	0.000	0.000	0.000	0.000
216	A	866	PHE	0	-0.014	-0.011	41.954	0.147	0.147	0.000	0.000	0.000	0.000
217	A	867	PHE	0	0.049	0.024	43.726	0.148	0.148	0.000	0.000	0.000	0.000
218	A	868	LYS	1	0.890	0.959	45.386	6.805	6.805	0.000	0.000	0.000	0.000
219	A	869	CYS	0	-0.015	0.013	46.978	0.099	0.099	0.000	0.000	0.000	0.000
220	A	870	HIS	0	-0.021	-0.027	45.920	0.017	0.017	0.000	0.000	0.000	0.000
221	A	871	GLU	-1	-0.694	-0.820	49.300	-5.636	-5.636	0.000	0.000	0.000	0.000
222	A	872	VAL	0	-0.054	-0.045	45.431	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	873	ILE	0	0.006	0.004	48.476	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	874	GLY	0	-0.039	-0.029	48.764	-0.078	-0.078	0.000	0.000	0.000	0.000
225	A	875	SER	0	-0.006	0.024	43.972	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	876	SER	0	-0.020	-0.052	43.017	0.195	0.195	0.000	0.000	0.000	0.000
227	A	877	LEU	0	-0.023	0.000	40.172	-0.191	-0.191	0.000	0.000	0.000	0.000
228	A	878	LEU	0	-0.017	-0.016	35.834	0.110	0.110	0.000	0.000	0.000	0.000
229	A	879	PHE	0	0.022	-0.001	37.145	-0.204	-0.204	0.000	0.000	0.000	0.000
230	A	880	ILE	0	-0.029	-0.012	31.999	0.099	0.099	0.000	0.000	0.000	0.000
231	A	881	HIS	0	0.106	0.074	32.467	-0.177	-0.177	0.000	0.000	0.000	0.000
232	A	882	ASP	-1	-0.803	-0.909	27.934	-10.304	-10.304	0.000	0.000	0.000	0.000
233	A	883	LYS	1	0.882	0.918	30.792	8.749	8.749	0.000	0.000	0.000	0.000
234	A	884	LYS	1	0.811	0.908	24.619	11.204	11.204	0.000	0.000	0.000	0.000
235	A	885	GLU	-1	-0.833	-0.885	28.270	-9.042	-9.042	0.000	0.000	0.000	0.000
236	A	886	GLN	0	-0.037	0.004	25.789	0.021	0.021	0.000	0.000	0.000	0.000
237	A	887	ALA	0	0.039	0.005	29.344	0.151	0.151	0.000	0.000	0.000	0.000
238	A	888	LYS	1	0.863	0.947	27.253	10.383	10.383	0.000	0.000	0.000	0.000
239	A	889	VAL	0	0.042	0.027	32.960	0.109	0.109	0.000	0.000	0.000	0.000
240	A	890	TRP	0	0.002	-0.014	29.464	-0.214	-0.214	0.000	0.000	0.000	0.000
241	A	891	MET	0	-0.007	0.015	36.320	0.161	0.161	0.000	0.000	0.000	0.000
242	A	892	ILE	0	-0.024	-0.023	37.273	-0.213	-0.213	0.000	0.000	0.000	0.000
243	A	893	ASP	-1	-0.904	-0.950	39.872	-6.756	-6.756	0.000	0.000	0.000	0.000
244	A	894	PHE	0	0.081	0.018	38.761	0.134	0.134	0.000	0.000	0.000	0.000
245	A	895	GLY	0	-0.005	0.002	43.944	0.091	0.091	0.000	0.000	0.000	0.000
246	A	896	LYS	1	0.816	0.904	46.383	6.072	6.072	0.000	0.000	0.000	0.000
247	A	897	THR	0	0.023	0.025	45.618	0.056	0.056	0.000	0.000	0.000	0.000
248	A	898	THR	0	-0.015	-0.019	48.071	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	899	PRO	0	0.013	0.015	48.898	0.011	0.011	0.000	0.000	0.000	0.000
250	A	900	LEU	0	-0.011	-0.001	50.427	0.143	0.143	0.000	0.000	0.000	0.000
251	A	901	PRO	0	-0.044	-0.035	52.889	-0.063	-0.063	0.000	0.000	0.000	0.000
252	A	902	GLU	-1	-0.892	-0.950	52.005	-6.085	-6.085	0.000	0.000	0.000	0.000
253	A	903	GLY	0	-0.015	-0.001	52.864	0.102	0.102	0.000	0.000	0.000	0.000
254	A	904	GLN	0	-0.029	0.000	54.089	0.021	0.021	0.000	0.000	0.000	0.000
255	A	905	THR	0	-0.058	-0.064	51.927	-0.163	-0.163	0.000	0.000	0.000	0.000
256	A	906	LEU	0	-0.068	-0.009	51.882	0.121	0.121	0.000	0.000	0.000	0.000
257	A	907	GLN	0	-0.040	-0.032	51.824	-0.111	-0.111	0.000	0.000	0.000	0.000
258	A	908	HIS	1	0.730	0.830	49.112	6.126	6.126	0.000	0.000	0.000	0.000
259	A	909	ASP	-1	-0.850	-0.929	52.000	-5.834	-5.834	0.000	0.000	0.000	0.000
260	A	910	VAL	0	0.005	0.015	53.520	0.082	0.082	0.000	0.000	0.000	0.000
261	A	911	PRO	0	-0.010	-0.014	56.818	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	912	TRP	0	-0.038	-0.035	58.125	0.050	0.050	0.000	0.000	0.000	0.000
263	A	913	GLN	0	-0.028	-0.025	59.640	0.102	0.102	0.000	0.000	0.000	0.000
264	A	914	GLU	-1	-0.814	-0.867	62.135	-4.856	-4.856	0.000	0.000	0.000	0.000
265	A	915	GLY	0	0.005	0.001	62.191	0.088	0.088	0.000	0.000	0.000	0.000
266	A	916	ASN	0	0.020	0.003	59.689	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	917	ARG	1	0.835	0.903	53.743	5.600	5.600	0.000	0.000	0.000	0.000
268	A	918	GLU	-1	-0.715	-0.833	54.734	-5.807	-5.807	0.000	0.000	0.000	0.000
269	A	919	ASP	-1	-0.769	-0.867	50.787	-6.064	-6.064	0.000	0.000	0.000	0.000
270	A	920	GLY	0	0.048	0.039	53.398	0.002	0.002	0.000	0.000	0.000	0.000
271	A	921	TYR	0	0.003	-0.014	42.931	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	922	LEU	0	-0.035	-0.015	46.479	-0.118	-0.118	0.000	0.000	0.000	0.000
273	A	923	SER	0	0.049	0.017	49.291	-0.053	-0.053	0.000	0.000	0.000	0.000
274	A	924	GLY	0	0.000	0.005	49.766	0.023	0.023	0.000	0.000	0.000	0.000
275	A	925	LEU	0	-0.041	-0.029	42.898	-0.057	-0.057	0.000	0.000	0.000	0.000
276	A	926	ASP	-1	-0.776	-0.860	46.528	-6.380	-6.380	0.000	0.000	0.000	0.000
277	A	927	ASN	0	0.014	-0.001	48.857	0.018	0.018	0.000	0.000	0.000	0.000
278	A	928	LEU	0	-0.053	-0.017	44.347	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	929	ILE	0	0.002	-0.007	43.378	-0.133	-0.133	0.000	0.000	0.000	0.000
280	A	930	ASP	-1	-0.885	-0.929	45.562	-6.182	-6.182	0.000	0.000	0.000	0.000
281	A	931	ILE	0	-0.061	-0.026	47.321	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	932	LEU	0	0.005	-0.011	41.528	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	933	THR	0	-0.046	-0.052	44.155	-0.154	-0.154	0.000	0.000	0.000	0.000
284	A	934	GLU	-1	-0.859	-0.888	45.578	-5.907	-5.907	0.000	0.000	0.000	0.000
285	A	935	MET	0	-0.088	-0.041	44.961	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	936	SER	0	-0.075	-0.040	41.825	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	937	GLN	-1	-0.911	-0.924	43.311	-6.631	-6.631	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:651:VAL)