FMO DATABASE

FMODB ID: 2283R

Calculation Name: 1ZI0-A-Xray372

Preferred Name: DNA gyrase subunit A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZI0

Chain ID: A

ChEMBL ID: CHEMBL1858

UniProt ID: P0AES4

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3795770.922704
FMO2-HF: Nuclear repulsion	3686061.374657
FMO2-HF: Total energy	-109709.548047
FMO2-MP2: Total energy	-110028.814619

3D Structure

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:535:THR)

Summations of interaction energy for fragment #1(A:535:THR)

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.
-3.895	-1.025	0.093	-1.037	-1.927	0.002

Interaction energy analysis for fragmet #1(A:535:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.044

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	537	GLU	-1	-0.923	-0.969	3.780	-3.408	-1.477	-0.017	-0.799	-1.115	0.000
4	A	538	ASP	-1	-0.881	-0.937	6.108	-0.879	-0.879	0.000	0.000	0.000	0.000
5	A	539	VAL	0	-0.073	-0.045	7.267	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	540	VAL	0	0.001	-0.005	9.972	0.166	0.166	0.000	0.000	0.000	0.000
7	A	541	VAL	0	-0.022	-0.019	12.710	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	542	THR	0	-0.060	-0.029	14.988	0.076	0.076	0.000	0.000	0.000	0.000
9	A	543	LEU	0	0.015	0.003	18.447	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	544	SER	0	-0.021	-0.012	21.309	0.012	0.012	0.000	0.000	0.000	0.000
11	A	545	HIS	0	0.066	0.029	24.394	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	546	GLN	0	-0.026	-0.018	27.315	0.009	0.009	0.000	0.000	0.000	0.000
13	A	547	GLY	0	0.025	0.021	25.206	0.007	0.007	0.000	0.000	0.000	0.000
14	A	548	TYR	0	-0.087	-0.042	21.724	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	549	VAL	0	0.027	0.013	16.461	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	550	LYS	1	0.871	0.936	15.171	0.370	0.370	0.000	0.000	0.000	0.000
17	A	551	TYR	0	-0.022	-0.041	6.970	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	552	GLN	0	-0.016	-0.013	9.819	0.139	0.139	0.000	0.000	0.000	0.000
19	A	553	PRO	0	0.088	0.065	6.616	0.057	0.057	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.020	0.015	9.031	0.249	0.249	0.000	0.000	0.000	0.000
21	A	555	SER	0	-0.024	0.002	12.100	0.099	0.099	0.000	0.000	0.000	0.000
22	A	576	ASP	-1	-0.880	-0.931	25.974	-0.179	-0.179	0.000	0.000	0.000	0.000
23	A	577	PHE	0	-0.026	-0.029	27.639	0.007	0.007	0.000	0.000	0.000	0.000
24	A	578	ILE	0	-0.015	-0.018	22.518	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	579	ASP	-1	-0.867	-0.909	24.542	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	580	ARG	1	0.928	0.954	22.312	0.261	0.261	0.000	0.000	0.000	0.000
27	A	581	LEU	0	0.009	0.002	18.404	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	582	LEU	0	-0.021	-0.008	16.600	0.023	0.023	0.000	0.000	0.000	0.000
29	A	583	VAL	0	0.027	0.011	13.543	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	584	ALA	0	-0.036	-0.005	12.256	0.079	0.079	0.000	0.000	0.000	0.000
31	A	585	ASN	0	0.104	0.056	7.260	-0.317	-0.317	0.000	0.000	0.000	0.000
32	A	586	THR	0	0.018	-0.014	3.859	-0.539	-0.329	0.000	-0.046	-0.164	0.000
33	A	587	HIS	0	-0.062	-0.034	2.799	-0.475	0.254	0.110	-0.192	-0.648	0.002
34	A	588	ASP	-1	-0.767	-0.861	7.437	-0.382	-0.382	0.000	0.000	0.000	0.000
35	A	589	HIS	0	-0.082	-0.067	10.746	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	590	ILE	0	0.034	0.014	13.435	0.021	0.021	0.000	0.000	0.000	0.000
37	A	591	LEU	0	-0.058	-0.017	16.043	0.022	0.022	0.000	0.000	0.000	0.000
38	A	592	CYS	0	0.017	0.011	19.216	0.002	0.002	0.000	0.000	0.000	0.000
39	A	593	PHE	0	0.030	0.003	21.958	0.017	0.017	0.000	0.000	0.000	0.000
40	A	594	SER	0	0.010	-0.009	25.671	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	595	SER	0	0.055	0.027	28.404	0.003	0.003	0.000	0.000	0.000	0.000
42	A	596	ARG	1	0.960	0.975	31.273	0.103	0.103	0.000	0.000	0.000	0.000
43	A	597	GLY	0	0.009	0.019	31.171	0.004	0.004	0.000	0.000	0.000	0.000
44	A	598	ARG	1	0.864	0.937	27.216	0.129	0.129	0.000	0.000	0.000	0.000
45	A	599	VAL	0	0.010	0.005	22.403	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	600	TYR	0	0.002	-0.005	20.936	0.010	0.010	0.000	0.000	0.000	0.000
47	A	601	SER	0	-0.021	-0.011	16.880	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	602	MET	0	-0.005	-0.008	14.069	0.042	0.042	0.000	0.000	0.000	0.000
49	A	603	LYS	1	0.940	0.989	8.903	0.465	0.465	0.000	0.000	0.000	0.000
50	A	604	VAL	0	0.071	0.038	8.631	0.050	0.050	0.000	0.000	0.000	0.000
51	A	605	TYR	0	0.030	0.009	5.028	0.265	0.265	0.000	0.000	0.000	0.000
52	A	606	GLN	0	-0.093	-0.042	7.462	0.222	0.222	0.000	0.000	0.000	0.000
53	A	607	LEU	0	-0.008	0.010	10.561	0.178	0.178	0.000	0.000	0.000	0.000
54	A	608	PRO	0	-0.048	-0.026	11.500	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	609	GLU	-1	-0.797	-0.879	7.619	-0.768	-0.768	0.000	0.000	0.000	0.000
56	A	610	ALA	0	-0.027	-0.009	11.761	0.100	0.100	0.000	0.000	0.000	0.000
57	A	611	THR	0	-0.021	-0.015	11.520	0.081	0.081	0.000	0.000	0.000	0.000
58	A	612	ARG	1	0.894	0.940	12.604	0.292	0.292	0.000	0.000	0.000	0.000
59	A	613	GLY	0	0.047	0.039	17.300	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	614	ALA	0	0.013	0.001	20.653	0.015	0.015	0.000	0.000	0.000	0.000
61	A	615	ARG	1	0.853	0.910	16.293	0.188	0.188	0.000	0.000	0.000	0.000
62	A	616	GLY	0	0.050	0.033	18.063	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	617	ARG	1	0.948	0.967	17.058	0.251	0.251	0.000	0.000	0.000	0.000
64	A	618	PRO	0	0.076	0.033	20.585	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	619	ILE	0	0.080	0.039	19.499	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	620	VAL	0	0.038	0.008	21.845	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	621	ASN	0	-0.077	-0.039	22.723	0.013	0.013	0.000	0.000	0.000	0.000
68	A	622	LEU	0	-0.069	-0.025	16.944	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	623	LEU	0	-0.028	-0.015	19.375	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	624	PRO	0	-0.046	-0.015	22.310	0.010	0.010	0.000	0.000	0.000	0.000
71	A	625	LEU	0	-0.041	-0.018	25.056	0.004	0.004	0.000	0.000	0.000	0.000
72	A	626	GLU	-1	-0.915	-0.960	27.894	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	627	GLN	0	-0.029	-0.030	31.477	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	628	ASP	-1	-0.906	-0.941	33.481	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	629	GLU	-1	-0.828	-0.901	29.086	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	630	ARG	1	0.920	0.943	29.428	0.103	0.103	0.000	0.000	0.000	0.000
77	A	631	ILE	0	-0.007	-0.018	23.144	0.001	0.001	0.000	0.000	0.000	0.000
78	A	632	THR	0	-0.040	-0.018	27.244	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	633	ALA	0	0.002	0.008	26.080	0.004	0.004	0.000	0.000	0.000	0.000
80	A	634	ILE	0	-0.009	-0.005	19.685	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	635	LEU	0	-0.018	-0.020	20.962	0.003	0.003	0.000	0.000	0.000	0.000
82	A	636	PRO	0	0.027	0.013	16.452	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	637	VAL	0	-0.017	-0.003	15.962	0.048	0.048	0.000	0.000	0.000	0.000
84	A	638	THR	0	0.014	0.023	13.650	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	639	GLU	-1	-0.854	-0.923	14.272	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	640	PHE	0	-0.127	-0.077	15.767	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	641	GLU	-1	-0.933	-0.972	19.730	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	642	GLU	-1	-0.920	-0.970	22.135	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	643	GLY	0	-0.043	-0.012	25.530	0.001	0.001	0.000	0.000	0.000	0.000
90	A	644	VAL	0	0.002	0.012	24.441	0.002	0.002	0.000	0.000	0.000	0.000
91	A	645	LYS	1	0.832	0.912	26.946	0.083	0.083	0.000	0.000	0.000	0.000
92	A	646	VAL	0	0.032	0.037	25.073	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	647	PHE	0	-0.012	-0.021	27.826	0.014	0.014	0.000	0.000	0.000	0.000
94	A	648	MET	0	-0.009	-0.011	29.461	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	649	ALA	0	0.002	-0.006	32.368	0.009	0.009	0.000	0.000	0.000	0.000
96	A	650	THR	0	0.000	-0.007	35.014	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	651	ALA	0	0.037	0.021	37.315	0.002	0.002	0.000	0.000	0.000	0.000
98	A	652	ASN	0	0.065	0.055	39.867	0.001	0.001	0.000	0.000	0.000	0.000
99	A	653	GLY	0	0.004	0.005	41.314	0.004	0.004	0.000	0.000	0.000	0.000
100	A	654	THR	0	-0.069	-0.048	39.093	0.004	0.004	0.000	0.000	0.000	0.000
101	A	655	VAL	0	-0.005	-0.002	36.919	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	656	LYS	1	0.799	0.885	32.550	0.096	0.096	0.000	0.000	0.000	0.000
103	A	657	LYS	1	0.824	0.942	32.117	0.065	0.065	0.000	0.000	0.000	0.000
104	A	658	THR	0	-0.019	-0.011	28.568	0.007	0.007	0.000	0.000	0.000	0.000
105	A	659	VAL	0	0.036	0.019	27.599	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	660	LEU	0	0.056	0.024	21.082	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	661	THR	0	0.070	0.030	22.881	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	662	GLU	-1	-0.961	-0.975	23.652	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	663	PHE	0	-0.093	-0.060	21.537	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	664	ASN	0	0.060	0.041	19.124	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	665	ARG	1	0.883	0.943	16.049	0.125	0.125	0.000	0.000	0.000	0.000
112	A	666	LEU	0	-0.024	0.006	19.021	0.017	0.017	0.000	0.000	0.000	0.000
113	A	667	ARG	1	0.897	0.960	17.965	0.111	0.111	0.000	0.000	0.000	0.000
114	A	668	THR	0	0.103	0.035	16.359	0.000	0.000	0.000	0.000	0.000	0.000
115	A	669	ALA	0	0.007	-0.019	18.819	0.007	0.007	0.000	0.000	0.000	0.000
116	A	670	GLY	0	0.018	0.025	21.951	0.011	0.011	0.000	0.000	0.000	0.000
117	A	671	LYS	1	0.868	0.928	23.748	0.141	0.141	0.000	0.000	0.000	0.000
118	A	672	VAL	0	0.014	0.012	26.675	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	673	ALA	0	-0.003	0.005	27.288	0.001	0.001	0.000	0.000	0.000	0.000
120	A	674	ILE	0	0.001	-0.009	29.172	0.006	0.006	0.000	0.000	0.000	0.000
121	A	675	LYS	1	0.948	0.989	32.831	0.060	0.060	0.000	0.000	0.000	0.000
122	A	676	LEU	0	-0.008	-0.011	34.619	0.002	0.002	0.000	0.000	0.000	0.000
123	A	677	VAL	0	-0.034	-0.003	37.995	0.002	0.002	0.000	0.000	0.000	0.000
124	A	678	ASP	-1	-0.881	-0.959	41.088	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	679	GLY	0	-0.003	-0.005	41.680	0.002	0.002	0.000	0.000	0.000	0.000
126	A	680	ASP	-1	-0.840	-0.908	39.770	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	681	GLU	-1	-0.874	-0.937	35.488	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	682	LEU	0	-0.088	-0.035	29.582	0.003	0.003	0.000	0.000	0.000	0.000
129	A	683	ILE	0	0.001	-0.016	32.982	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	684	GLY	0	0.019	0.015	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	685	VAL	0	-0.040	-0.033	26.546	0.006	0.006	0.000	0.000	0.000	0.000
132	A	686	ASP	-1	-0.839	-0.906	27.056	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	687	LEU	0	-0.030	-0.021	22.189	0.008	0.008	0.000	0.000	0.000	0.000
134	A	688	THR	0	-0.038	-0.019	26.930	0.004	0.004	0.000	0.000	0.000	0.000
135	A	689	SER	0	-0.048	-0.036	28.916	0.001	0.001	0.000	0.000	0.000	0.000
136	A	690	GLY	0	0.033	0.010	30.977	0.001	0.001	0.000	0.000	0.000	0.000
137	A	691	GLU	-1	-0.906	-0.943	33.988	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	692	ASP	-1	-0.802	-0.890	31.442	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	693	GLU	-1	-0.915	-0.989	35.143	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	694	VAL	0	0.015	0.004	35.259	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	695	MET	0	-0.033	-0.020	37.231	0.008	0.008	0.000	0.000	0.000	0.000
142	A	696	LEU	0	0.000	0.006	37.926	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	697	PHE	0	0.022	-0.003	39.082	0.006	0.006	0.000	0.000	0.000	0.000
144	A	698	SER	0	-0.059	-0.055	41.423	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	699	ALA	0	0.070	0.040	44.072	0.000	0.000	0.000	0.000	0.000	0.000
146	A	700	GLU	-1	-0.926	-0.964	45.369	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	701	GLY	0	0.009	0.017	47.111	0.003	0.003	0.000	0.000	0.000	0.000
148	A	702	LYS	1	0.876	0.936	47.369	0.050	0.050	0.000	0.000	0.000	0.000
149	A	703	VAL	0	0.030	0.015	42.880	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	704	VAL	0	-0.055	-0.024	43.082	0.004	0.004	0.000	0.000	0.000	0.000
151	A	705	ARG	1	0.899	0.960	41.197	0.058	0.058	0.000	0.000	0.000	0.000
152	A	706	PHE	0	-0.018	-0.017	39.617	0.005	0.005	0.000	0.000	0.000	0.000
153	A	707	LYS	1	0.940	0.981	38.830	0.055	0.055	0.000	0.000	0.000	0.000
154	A	708	GLU	-1	-0.726	-0.848	33.104	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	709	SER	0	0.080	0.024	37.151	0.001	0.001	0.000	0.000	0.000	0.000
156	A	710	SER	0	-0.105	-0.047	38.613	0.003	0.003	0.000	0.000	0.000	0.000
157	A	711	VAL	0	-0.027	-0.017	37.227	0.002	0.002	0.000	0.000	0.000	0.000
158	A	712	ARG	1	0.952	0.963	37.742	0.043	0.043	0.000	0.000	0.000	0.000
159	A	713	ALA	0	0.027	0.016	33.687	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	714	MET	0	-0.047	-0.023	34.193	0.005	0.005	0.000	0.000	0.000	0.000
161	A	715	GLY	0	0.099	0.053	32.291	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	716	CYS	0	0.056	0.013	28.265	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	717	ASN	0	-0.027	-0.006	31.067	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	718	THR	0	-0.041	-0.022	33.897	0.005	0.005	0.000	0.000	0.000	0.000
165	A	719	THR	0	0.060	0.022	35.858	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	720	GLY	0	0.027	0.035	37.956	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	721	VAL	0	-0.055	-0.031	38.759	0.005	0.005	0.000	0.000	0.000	0.000
168	A	722	ARG	1	1.001	0.987	41.220	0.044	0.044	0.000	0.000	0.000	0.000
169	A	723	GLY	0	0.046	0.040	41.629	0.001	0.001	0.000	0.000	0.000	0.000
170	A	724	ILE	0	0.023	0.006	42.556	0.002	0.002	0.000	0.000	0.000	0.000
171	A	725	ARG	1	0.910	0.965	45.198	0.042	0.042	0.000	0.000	0.000	0.000
172	A	726	LEU	0	0.084	0.043	44.200	0.002	0.002	0.000	0.000	0.000	0.000
173	A	727	GLY	0	-0.059	-0.035	48.690	0.002	0.002	0.000	0.000	0.000	0.000
174	A	728	GLU	-1	-0.890	-0.950	50.482	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	729	GLY	0	0.060	0.036	50.132	0.001	0.001	0.000	0.000	0.000	0.000
176	A	730	ASP	-1	-0.787	-0.863	47.195	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	731	LYS	1	0.921	0.956	39.896	0.078	0.078	0.000	0.000	0.000	0.000
178	A	732	VAL	0	-0.042	-0.029	38.759	0.001	0.001	0.000	0.000	0.000	0.000
179	A	733	VAL	0	-0.021	-0.013	38.881	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	734	SER	0	0.011	0.002	36.093	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	735	LEU	0	-0.027	-0.002	32.074	0.007	0.007	0.000	0.000	0.000	0.000
182	A	736	ILE	0	-0.008	-0.008	34.022	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	737	VAL	0	0.015	0.017	31.553	0.008	0.008	0.000	0.000	0.000	0.000
184	A	738	PRO	0	-0.084	-0.041	32.952	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	739	ARG	1	0.939	0.967	28.720	0.130	0.130	0.000	0.000	0.000	0.000
186	A	740	GLY	0	0.030	0.029	33.947	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	741	ASP	-1	-0.908	-0.964	36.145	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	742	GLY	0	0.032	0.041	36.976	0.002	0.002	0.000	0.000	0.000	0.000
189	A	743	ALA	0	-0.028	-0.023	37.967	0.002	0.002	0.000	0.000	0.000	0.000
190	A	744	ILE	0	-0.011	-0.015	38.781	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	745	LEU	0	0.003	0.002	38.579	0.005	0.005	0.000	0.000	0.000	0.000
192	A	746	THR	0	-0.066	-0.036	39.973	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	747	ALA	0	0.060	0.014	41.574	0.003	0.003	0.000	0.000	0.000	0.000
194	A	748	THR	0	-0.050	-0.041	43.299	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	749	GLN	0	0.042	0.009	45.041	0.001	0.001	0.000	0.000	0.000	0.000
196	A	750	ASN	0	0.041	0.023	46.217	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	751	GLY	0	0.034	0.013	45.665	0.002	0.002	0.000	0.000	0.000	0.000
198	A	752	TYR	0	-0.042	-0.009	46.748	0.002	0.002	0.000	0.000	0.000	0.000
199	A	753	GLY	0	0.051	0.023	44.929	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	754	LYS	1	0.834	0.932	44.954	0.061	0.061	0.000	0.000	0.000	0.000
201	A	755	ARG	1	0.921	0.960	40.743	0.065	0.065	0.000	0.000	0.000	0.000
202	A	756	THR	0	-0.059	-0.029	44.056	0.004	0.004	0.000	0.000	0.000	0.000
203	A	757	ALA	0	0.086	0.052	43.813	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	758	VAL	0	0.087	0.042	39.531	0.003	0.003	0.000	0.000	0.000	0.000
205	A	759	ALA	0	0.008	-0.006	42.611	0.001	0.001	0.000	0.000	0.000	0.000
206	A	760	GLU	-1	-0.928	-0.966	45.147	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	761	TYR	0	-0.072	-0.038	44.133	0.001	0.001	0.000	0.000	0.000	0.000
208	A	762	PRO	0	-0.031	-0.026	45.711	0.000	0.000	0.000	0.000	0.000	0.000
209	A	763	THR	0	0.026	0.028	43.890	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	764	LYS	1	0.885	0.946	46.231	0.045	0.045	0.000	0.000	0.000	0.000
211	A	765	SER	0	0.031	0.012	46.419	0.000	0.000	0.000	0.000	0.000	0.000
212	A	766	ARG	1	0.929	0.971	42.663	0.053	0.053	0.000	0.000	0.000	0.000
213	A	767	ALA	0	-0.063	-0.034	45.286	0.003	0.003	0.000	0.000	0.000	0.000
214	A	768	THR	0	-0.035	-0.012	47.127	0.002	0.002	0.000	0.000	0.000	0.000
215	A	769	LYS	1	0.831	0.898	48.356	0.045	0.045	0.000	0.000	0.000	0.000
216	A	770	GLY	0	0.009	0.028	48.360	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	771	VAL	0	-0.036	-0.020	48.701	0.003	0.003	0.000	0.000	0.000	0.000
218	A	772	ILE	0	0.026	0.011	49.335	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	773	SER	0	0.010	0.025	44.849	0.001	0.001	0.000	0.000	0.000	0.000
220	A	774	ILE	0	0.056	0.020	47.032	0.000	0.000	0.000	0.000	0.000	0.000
221	A	775	LYS	1	0.853	0.944	49.579	0.044	0.044	0.000	0.000	0.000	0.000
222	A	776	VAL	0	0.034	0.032	49.143	0.000	0.000	0.000	0.000	0.000	0.000
223	A	777	THR	0	-0.083	-0.058	52.337	0.001	0.001	0.000	0.000	0.000	0.000
224	A	778	GLU	-1	-0.740	-0.874	53.869	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	779	ARG	1	0.864	0.937	54.907	0.042	0.042	0.000	0.000	0.000	0.000
226	A	780	ASN	0	-0.045	-0.002	50.357	0.000	0.000	0.000	0.000	0.000	0.000
227	A	781	GLY	0	0.105	0.072	49.810	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	782	LEU	0	-0.008	-0.007	46.756	0.000	0.000	0.000	0.000	0.000	0.000
229	A	783	VAL	0	-0.034	-0.022	42.524	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	784	VAL	0	0.006	0.001	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	785	GLY	0	0.007	-0.001	38.457	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	786	ALA	0	-0.051	-0.030	38.104	0.005	0.005	0.000	0.000	0.000	0.000
233	A	787	VAL	0	0.007	0.001	33.513	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	788	GLN	0	-0.031	-0.013	34.675	0.001	0.001	0.000	0.000	0.000	0.000
235	A	789	VAL	0	-0.076	-0.038	34.161	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	790	ASP	-1	-0.862	-0.944	32.682	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	791	ASP	-1	-0.960	-0.994	35.713	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	792	CYS	0	-0.044	-0.027	33.426	0.003	0.003	0.000	0.000	0.000	0.000
239	A	793	ASP	-1	-0.856	-0.901	31.462	-0.127	-0.127	0.000	0.000	0.000	0.000
240	A	794	GLN	0	-0.034	-0.033	33.270	0.007	0.007	0.000	0.000	0.000	0.000
241	A	795	ILE	0	-0.014	-0.017	33.849	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	796	MET	0	-0.040	-0.003	33.578	0.000	0.000	0.000	0.000	0.000	0.000
243	A	797	MET	0	-0.009	-0.009	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	798	ILE	0	-0.004	0.007	35.179	0.000	0.000	0.000	0.000	0.000	0.000
245	A	799	THR	0	-0.028	-0.006	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	800	ASP	-1	-0.887	-0.955	40.193	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	801	ALA	0	0.004	0.025	41.974	0.000	0.000	0.000	0.000	0.000	0.000
248	A	802	GLY	0	-0.017	-0.015	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	803	THR	0	-0.105	-0.035	39.090	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	804	LEU	0	0.013	-0.012	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	805	VAL	0	-0.017	-0.010	38.678	0.003	0.003	0.000	0.000	0.000	0.000
252	A	806	ARG	1	0.957	0.976	31.494	0.112	0.112	0.000	0.000	0.000	0.000
253	A	807	THR	0	-0.014	-0.008	37.628	0.005	0.005	0.000	0.000	0.000	0.000
254	A	808	ARG	1	0.998	0.998	37.770	0.065	0.065	0.000	0.000	0.000	0.000
255	A	809	VAL	0	0.041	0.034	36.761	0.005	0.005	0.000	0.000	0.000	0.000
256	A	810	SER	0	0.010	0.002	39.623	0.003	0.003	0.000	0.000	0.000	0.000
257	A	811	GLU	-1	-0.991	-0.996	41.884	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	812	ILE	0	0.022	0.014	41.526	0.001	0.001	0.000	0.000	0.000	0.000
259	A	813	SER	0	0.000	-0.002	45.059	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	814	ILE	0	-0.023	-0.006	44.480	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	815	VAL	0	0.002	0.006	47.525	0.003	0.003	0.000	0.000	0.000	0.000
262	A	816	GLY	0	0.108	0.058	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	817	ARG	1	0.845	0.885	47.745	0.048	0.048	0.000	0.000	0.000	0.000
264	A	818	ASN	0	-0.047	-0.017	50.511	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	819	THR	0	0.004	0.008	51.291	0.001	0.001	0.000	0.000	0.000	0.000
266	A	820	GLN	0	0.047	0.008	51.992	0.000	0.000	0.000	0.000	0.000	0.000
267	A	821	GLY	0	0.015	0.011	49.620	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	822	VAL	0	-0.011	-0.007	49.436	0.003	0.003	0.000	0.000	0.000	0.000
269	A	823	ILE	0	-0.041	-0.014	48.898	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	824	LEU	0	0.001	-0.009	43.638	0.001	0.001	0.000	0.000	0.000	0.000
271	A	825	ILE	0	0.026	0.019	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	826	ARG	1	0.882	0.922	46.165	0.048	0.048	0.000	0.000	0.000	0.000
273	A	827	THR	0	0.000	0.011	47.692	0.000	0.000	0.000	0.000	0.000	0.000
274	A	828	ALA	0	0.003	0.011	48.475	0.000	0.000	0.000	0.000	0.000	0.000
275	A	829	GLU	-1	-0.920	-0.974	50.471	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	830	ASP	-1	-0.950	-0.974	51.367	-0.050	-0.050	0.000	0.000	0.000	0.000
277	A	831	GLU	-1	-0.801	-0.877	45.238	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	832	ASN	0	-0.031	-0.020	45.298	0.002	0.002	0.000	0.000	0.000	0.000
279	A	833	VAL	0	-0.050	-0.025	41.012	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	834	VAL	0	-0.026	-0.033	38.133	0.001	0.001	0.000	0.000	0.000	0.000
281	A	835	GLY	0	-0.009	-0.011	36.250	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	836	LEU	0	-0.035	-0.016	35.814	0.004	0.004	0.000	0.000	0.000	0.000
283	A	837	GLN	0	-0.072	-0.039	28.564	0.002	0.002	0.000	0.000	0.000	0.000
284	A	838	ARG	1	0.973	0.990	28.176	0.153	0.153	0.000	0.000	0.000	0.000
285	A	839	VAL	0	-0.039	-0.020	29.783	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	840	ALA	0	-0.003	0.002	24.556	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	841	GLU	-1	-0.970	-0.973	22.473	-0.215	-0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:THR)