FMO DATABASE

FMODB ID: LL5K9

Calculation Name: 1ZI0-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	289
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3806641.450489
FMO2-HF: Nuclear repulsion	3696761.744784
FMO2-HF: Total energy	-109879.705705
FMO2-MP2: Total energy	-110199.489776

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.
-4.162	-1.318	0.1	-1.029	-1.915	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 : -0.045 / 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	-0.970	3.779	-3.488	-1.584	-0.012	-0.793	-1.099	0.000
4	A	538	ASP	-1	-0.882	-0.938	6.108	-0.867	-0.867	0.000	0.000	0.000	0.000
5	A	539	VAL	0	-0.073	-0.046	7.268	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	540	VAL	0	0.008	-0.001	9.972	0.171	0.171	0.000	0.000	0.000	0.000
7	A	541	VAL	0	-0.030	-0.023	12.711	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	542	THR	0	-0.049	-0.022	14.989	0.079	0.079	0.000	0.000	0.000	0.000
9	A	543	LEU	0	0.008	-0.002	18.448	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	544	SER	0	-0.021	-0.008	21.309	0.013	0.013	0.000	0.000	0.000	0.000
11	A	545	HIS	0	0.066	0.029	24.395	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	546	GLN	0	-0.063	-0.042	27.355	0.008	0.008	0.000	0.000	0.000	0.000
13	A	547	GLY	0	0.025	0.022	25.210	0.006	0.006	0.000	0.000	0.000	0.000
14	A	548	TYR	0	-0.096	-0.047	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	549	VAL	0	0.031	0.015	16.464	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	550	LYS	1	0.871	0.934	15.172	0.377	0.377	0.000	0.000	0.000	0.000
17	A	551	TYR	0	-0.024	-0.040	6.971	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	552	GLN	0	-0.015	-0.013	9.820	0.135	0.135	0.000	0.000	0.000	0.000
19	A	553	PRO	0	0.089	0.064	6.616	0.055	0.055	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.016	0.016	9.031	0.258	0.258	0.000	0.000	0.000	0.000
21	A	555	SER	0	-0.018	-0.014	12.099	0.098	0.098	0.000	0.000	0.000	0.000
22	A	556	NME	0	0.006	0.018	14.327	0.002	0.002	0.000	0.000	0.000	0.000
23	A	575	ACE	0	0.014	-0.003	30.515	0.002	0.002	0.000	0.000	0.000	0.000
24	A	576	ASP	-1	-0.912	-0.945	25.951	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	577	PHE	0	0.022	0.005	27.642	0.007	0.007	0.000	0.000	0.000	0.000
26	A	578	ILE	0	-0.002	-0.011	22.516	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	579	ASP	-1	-0.872	-0.911	24.547	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	580	ARG	1	0.930	0.956	22.312	0.262	0.262	0.000	0.000	0.000	0.000
29	A	581	LEU	0	0.029	0.011	18.447	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	582	LEU	0	-0.026	-0.011	16.600	0.021	0.021	0.000	0.000	0.000	0.000
31	A	583	VAL	0	0.030	0.014	13.543	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	584	ALA	0	-0.038	-0.008	12.257	0.075	0.075	0.000	0.000	0.000	0.000
33	A	585	ASN	0	0.102	0.053	7.261	-0.326	-0.326	0.000	0.000	0.000	0.000
34	A	586	THR	0	0.015	-0.014	3.860	-0.564	-0.349	0.001	-0.047	-0.169	0.000
35	A	587	HIS	0	-0.066	-0.037	2.795	-0.454	0.271	0.111	-0.189	-0.647	0.002
36	A	588	ASP	-1	-0.766	-0.861	7.435	-0.359	-0.359	0.000	0.000	0.000	0.000
37	A	589	HIS	0	-0.082	-0.068	10.746	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	590	ILE	0	0.038	0.016	13.434	0.022	0.022	0.000	0.000	0.000	0.000
39	A	591	LEU	0	-0.058	-0.017	16.044	0.025	0.025	0.000	0.000	0.000	0.000
40	A	592	CYS	0	0.018	0.012	19.219	0.002	0.002	0.000	0.000	0.000	0.000
41	A	593	PHE	0	0.027	0.001	21.959	0.018	0.018	0.000	0.000	0.000	0.000
42	A	594	SER	0	0.013	-0.008	25.672	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	595	SER	0	0.056	0.029	28.405	0.004	0.004	0.000	0.000	0.000	0.000
44	A	596	ARG	1	0.959	0.974	31.274	0.105	0.105	0.000	0.000	0.000	0.000
45	A	597	GLY	0	0.006	0.017	31.171	0.005	0.005	0.000	0.000	0.000	0.000
46	A	598	ARG	1	0.869	0.939	27.217	0.129	0.129	0.000	0.000	0.000	0.000
47	A	599	VAL	0	0.008	0.004	22.403	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	600	TYR	0	-0.002	-0.007	20.937	0.010	0.010	0.000	0.000	0.000	0.000
49	A	601	SER	0	-0.018	-0.009	16.880	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	602	MET	0	-0.007	-0.009	14.070	0.041	0.041	0.000	0.000	0.000	0.000
51	A	603	LYS	1	0.941	0.987	8.904	0.461	0.461	0.000	0.000	0.000	0.000
52	A	604	VAL	0	0.073	0.040	8.633	0.042	0.042	0.000	0.000	0.000	0.000
53	A	605	TYR	0	0.029	0.008	5.028	0.258	0.258	0.000	0.000	0.000	0.000
54	A	606	GLN	0	-0.095	-0.044	7.464	0.236	0.236	0.000	0.000	0.000	0.000
55	A	607	LEU	0	-0.008	0.010	10.564	0.185	0.185	0.000	0.000	0.000	0.000
56	A	608	PRO	0	-0.047	-0.026	11.496	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	609	GLU	-1	-0.798	-0.880	7.607	-0.822	-0.822	0.000	0.000	0.000	0.000
58	A	610	ALA	0	-0.030	-0.011	11.762	0.105	0.105	0.000	0.000	0.000	0.000
59	A	611	THR	0	-0.024	-0.017	11.526	0.082	0.082	0.000	0.000	0.000	0.000
60	A	612	ARG	1	0.886	0.939	12.685	0.309	0.309	0.000	0.000	0.000	0.000
61	A	613	GLY	0	0.052	0.042	17.301	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	614	ALA	0	0.011	-0.001	20.654	0.015	0.015	0.000	0.000	0.000	0.000
63	A	615	ARG	1	0.850	0.908	16.321	0.198	0.198	0.000	0.000	0.000	0.000
64	A	616	GLY	0	0.053	0.035	18.064	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	617	ARG	1	0.942	0.964	17.056	0.261	0.261	0.000	0.000	0.000	0.000
66	A	618	PRO	0	0.080	0.035	20.589	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	619	ILE	0	0.084	0.041	19.502	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	620	VAL	0	0.034	0.008	21.848	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	621	ASN	0	-0.078	-0.039	22.723	0.014	0.014	0.000	0.000	0.000	0.000
70	A	622	LEU	0	-0.069	-0.026	16.941	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	623	LEU	0	-0.030	-0.016	19.376	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	624	PRO	0	-0.046	-0.015	22.312	0.011	0.011	0.000	0.000	0.000	0.000
73	A	625	LEU	0	-0.041	-0.018	25.058	0.005	0.005	0.000	0.000	0.000	0.000
74	A	626	GLU	-1	-0.916	-0.962	27.896	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	627	GLN	0	-0.030	-0.030	31.480	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	628	ASP	-1	-0.907	-0.941	33.483	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	629	GLU	-1	-0.829	-0.901	29.088	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	630	ARG	1	0.922	0.944	29.430	0.104	0.104	0.000	0.000	0.000	0.000
79	A	631	ILE	0	-0.004	-0.017	23.146	0.001	0.001	0.000	0.000	0.000	0.000
80	A	632	THR	0	-0.044	-0.019	27.245	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	633	ALA	0	0.005	0.009	26.081	0.004	0.004	0.000	0.000	0.000	0.000
82	A	634	ILE	0	-0.005	-0.004	19.686	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	635	LEU	0	-0.019	-0.021	20.963	0.003	0.003	0.000	0.000	0.000	0.000
84	A	636	PRO	0	0.030	0.015	16.452	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	637	VAL	0	-0.018	-0.004	15.962	0.050	0.050	0.000	0.000	0.000	0.000
86	A	638	THR	0	0.016	0.023	13.674	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	639	GLU	-1	-0.856	-0.924	14.294	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	640	PHE	0	-0.128	-0.077	15.766	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	641	GLU	-1	-0.933	-0.972	19.750	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	642	GLU	-1	-0.926	-0.973	22.157	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	643	GLY	0	-0.041	-0.011	25.551	0.000	0.000	0.000	0.000	0.000	0.000
92	A	644	VAL	0	0.003	0.012	24.439	0.001	0.001	0.000	0.000	0.000	0.000
93	A	645	LYS	1	0.831	0.912	26.944	0.081	0.081	0.000	0.000	0.000	0.000
94	A	646	VAL	0	0.039	0.040	25.072	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	647	PHE	0	-0.017	-0.022	27.825	0.015	0.015	0.000	0.000	0.000	0.000
96	A	648	MET	0	-0.007	-0.010	29.461	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	649	ALA	0	0.004	-0.005	32.368	0.009	0.009	0.000	0.000	0.000	0.000
98	A	650	THR	0	0.004	-0.006	35.015	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	651	ALA	0	0.035	0.020	37.316	0.003	0.003	0.000	0.000	0.000	0.000
100	A	652	ASN	0	0.063	0.054	39.868	0.001	0.001	0.000	0.000	0.000	0.000
101	A	653	GLY	0	0.000	0.004	41.314	0.004	0.004	0.000	0.000	0.000	0.000
102	A	654	THR	0	-0.066	-0.047	39.093	0.004	0.004	0.000	0.000	0.000	0.000
103	A	655	VAL	0	-0.004	-0.002	36.918	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	656	LYS	1	0.799	0.884	32.546	0.095	0.095	0.000	0.000	0.000	0.000
105	A	657	LYS	1	0.822	0.941	32.117	0.063	0.063	0.000	0.000	0.000	0.000
106	A	658	THR	0	-0.025	-0.014	28.566	0.007	0.007	0.000	0.000	0.000	0.000
107	A	659	VAL	0	0.037	0.018	27.597	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	660	LEU	0	0.060	0.026	21.080	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	661	THR	0	0.073	0.031	22.898	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	662	GLU	-1	-0.965	-0.977	23.650	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	663	PHE	0	-0.092	-0.059	21.536	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	664	ASN	0	0.058	0.041	19.122	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	665	ARG	1	0.880	0.942	16.052	0.118	0.118	0.000	0.000	0.000	0.000
114	A	666	LEU	0	-0.022	0.007	19.020	0.016	0.016	0.000	0.000	0.000	0.000
115	A	667	ARG	1	0.896	0.959	17.964	0.111	0.111	0.000	0.000	0.000	0.000
116	A	668	THR	0	0.105	0.037	16.360	0.000	0.000	0.000	0.000	0.000	0.000
117	A	669	ALA	0	0.004	-0.019	18.820	0.008	0.008	0.000	0.000	0.000	0.000
118	A	670	GLY	0	0.022	0.026	21.951	0.012	0.012	0.000	0.000	0.000	0.000
119	A	671	LYS	1	0.863	0.926	23.749	0.140	0.140	0.000	0.000	0.000	0.000
120	A	672	VAL	0	0.013	0.012	26.675	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	673	ALA	0	-0.001	0.006	27.288	0.001	0.001	0.000	0.000	0.000	0.000
122	A	674	ILE	0	-0.001	-0.010	29.172	0.006	0.006	0.000	0.000	0.000	0.000
123	A	675	LYS	1	0.951	0.990	32.831	0.060	0.060	0.000	0.000	0.000	0.000
124	A	676	LEU	0	-0.007	-0.011	34.620	0.002	0.002	0.000	0.000	0.000	0.000
125	A	677	VAL	0	-0.036	-0.005	37.996	0.002	0.002	0.000	0.000	0.000	0.000
126	A	678	ASP	-1	-0.881	-0.958	41.089	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	679	GLY	0	-0.006	-0.006	41.681	0.002	0.002	0.000	0.000	0.000	0.000
128	A	680	ASP	-1	-0.840	-0.908	39.770	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	681	GLU	-1	-0.874	-0.938	35.489	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	682	LEU	0	-0.086	-0.035	29.583	0.003	0.003	0.000	0.000	0.000	0.000
131	A	683	ILE	0	-0.001	-0.016	32.983	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	684	GLY	0	0.018	0.016	31.542	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	685	VAL	0	-0.038	-0.033	26.546	0.006	0.006	0.000	0.000	0.000	0.000
134	A	686	ASP	-1	-0.834	-0.903	27.056	-0.165	-0.165	0.000	0.000	0.000	0.000
135	A	687	LEU	0	-0.031	-0.022	22.188	0.008	0.008	0.000	0.000	0.000	0.000
136	A	688	THR	0	-0.043	-0.020	26.929	0.004	0.004	0.000	0.000	0.000	0.000
137	A	689	SER	0	-0.045	-0.036	28.914	0.002	0.002	0.000	0.000	0.000	0.000
138	A	690	GLY	0	0.032	0.010	30.976	0.001	0.001	0.000	0.000	0.000	0.000
139	A	691	GLU	-1	-0.907	-0.945	34.011	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	692	ASP	-1	-0.798	-0.886	31.440	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	693	GLU	-1	-0.914	-0.989	35.141	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	694	VAL	0	0.014	0.003	35.258	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	695	MET	0	-0.032	-0.020	37.231	0.009	0.009	0.000	0.000	0.000	0.000
144	A	696	LEU	0	-0.002	0.006	37.926	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	697	PHE	0	0.025	-0.001	39.083	0.006	0.006	0.000	0.000	0.000	0.000
146	A	698	SER	0	-0.058	-0.055	41.424	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	699	ALA	0	0.073	0.042	44.073	0.000	0.000	0.000	0.000	0.000	0.000
148	A	700	GLU	-1	-0.930	-0.966	45.370	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	701	GLY	0	0.007	0.017	47.112	0.003	0.003	0.000	0.000	0.000	0.000
150	A	702	LYS	1	0.877	0.937	47.371	0.050	0.050	0.000	0.000	0.000	0.000
151	A	703	VAL	0	0.033	0.016	42.880	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	704	VAL	0	-0.053	-0.024	43.082	0.005	0.005	0.000	0.000	0.000	0.000
153	A	705	ARG	1	0.892	0.959	41.196	0.058	0.058	0.000	0.000	0.000	0.000
154	A	706	PHE	0	-0.013	-0.017	39.616	0.005	0.005	0.000	0.000	0.000	0.000
155	A	707	LYS	1	0.939	0.978	38.805	0.054	0.054	0.000	0.000	0.000	0.000
156	A	708	GLU	-1	-0.728	-0.848	33.102	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	709	SER	0	0.082	0.025	37.149	0.001	0.001	0.000	0.000	0.000	0.000
158	A	710	SER	0	-0.106	-0.047	38.611	0.003	0.003	0.000	0.000	0.000	0.000
159	A	711	VAL	0	-0.028	-0.017	37.226	0.002	0.002	0.000	0.000	0.000	0.000
160	A	712	ARG	1	0.953	0.963	37.741	0.043	0.043	0.000	0.000	0.000	0.000
161	A	713	ALA	0	0.027	0.016	33.685	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	714	MET	0	-0.049	-0.024	34.192	0.005	0.005	0.000	0.000	0.000	0.000
163	A	715	GLY	0	0.101	0.052	32.290	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	716	CYS	0	0.056	0.013	28.264	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	717	ASN	0	-0.027	-0.005	31.066	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	718	THR	0	-0.042	-0.023	33.897	0.005	0.005	0.000	0.000	0.000	0.000
167	A	719	THR	0	0.059	0.022	35.858	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	720	GLY	0	0.029	0.037	37.956	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	721	VAL	0	-0.057	-0.032	38.759	0.005	0.005	0.000	0.000	0.000	0.000
170	A	722	ARG	1	0.999	0.986	41.220	0.044	0.044	0.000	0.000	0.000	0.000
171	A	723	GLY	0	0.049	0.041	41.629	0.001	0.001	0.000	0.000	0.000	0.000
172	A	724	ILE	0	0.020	0.005	42.555	0.002	0.002	0.000	0.000	0.000	0.000
173	A	725	ARG	1	0.900	0.959	45.198	0.042	0.042	0.000	0.000	0.000	0.000
174	A	726	LEU	0	0.077	0.034	44.200	0.002	0.002	0.000	0.000	0.000	0.000
175	A	727	GLY	0	-0.067	-0.042	48.690	0.002	0.002	0.000	0.000	0.000	0.000
176	A	728	GLU	-1	-0.890	-0.947	50.483	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	729	GLY	0	0.058	0.035	50.133	0.001	0.001	0.000	0.000	0.000	0.000
178	A	730	ASP	-1	-0.789	-0.863	47.196	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	731	LYS	1	0.921	0.956	39.896	0.079	0.079	0.000	0.000	0.000	0.000
180	A	732	VAL	0	-0.042	-0.029	38.760	0.001	0.001	0.000	0.000	0.000	0.000
181	A	733	VAL	0	-0.023	-0.013	38.882	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	734	SER	0	0.016	0.004	36.094	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	735	LEU	0	-0.025	-0.003	32.074	0.007	0.007	0.000	0.000	0.000	0.000
184	A	736	ILE	0	-0.004	-0.007	34.022	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	737	VAL	0	0.009	0.014	31.552	0.008	0.008	0.000	0.000	0.000	0.000
186	A	738	PRO	0	-0.085	-0.040	32.952	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	739	ARG	1	0.941	0.969	28.719	0.130	0.130	0.000	0.000	0.000	0.000
188	A	740	GLY	0	0.031	0.030	33.947	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	741	ASP	-1	-0.912	-0.967	36.144	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	742	GLY	0	0.037	0.043	36.976	0.002	0.002	0.000	0.000	0.000	0.000
191	A	743	ALA	0	-0.032	-0.025	37.967	0.002	0.002	0.000	0.000	0.000	0.000
192	A	744	ILE	0	-0.008	-0.013	38.781	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	745	LEU	0	0.005	0.004	38.579	0.005	0.005	0.000	0.000	0.000	0.000
194	A	746	THR	0	-0.067	-0.036	39.974	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	747	ALA	0	0.060	0.014	41.575	0.003	0.003	0.000	0.000	0.000	0.000
196	A	748	THR	0	-0.053	-0.042	43.299	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	749	GLN	0	0.042	0.009	45.043	0.001	0.001	0.000	0.000	0.000	0.000
198	A	750	ASN	0	0.041	0.023	46.219	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	751	GLY	0	0.032	0.012	45.665	0.002	0.002	0.000	0.000	0.000	0.000
200	A	752	TYR	0	-0.042	-0.009	46.749	0.002	0.002	0.000	0.000	0.000	0.000
201	A	753	GLY	0	0.055	0.025	44.930	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	754	LYS	1	0.832	0.931	44.954	0.061	0.061	0.000	0.000	0.000	0.000
203	A	755	ARG	1	0.926	0.963	40.743	0.066	0.066	0.000	0.000	0.000	0.000
204	A	756	THR	0	-0.063	-0.031	44.056	0.004	0.004	0.000	0.000	0.000	0.000
205	A	757	ALA	0	0.082	0.050	43.813	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	758	VAL	0	0.092	0.045	39.530	0.003	0.003	0.000	0.000	0.000	0.000
207	A	759	ALA	0	0.008	-0.005	42.611	0.001	0.001	0.000	0.000	0.000	0.000
208	A	760	GLU	-1	-0.928	-0.968	45.147	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	761	TYR	0	-0.069	-0.036	44.133	0.001	0.001	0.000	0.000	0.000	0.000
210	A	762	PRO	0	-0.035	-0.028	45.711	0.000	0.000	0.000	0.000	0.000	0.000
211	A	763	THR	0	0.029	0.030	43.889	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	764	LYS	1	0.883	0.945	46.231	0.045	0.045	0.000	0.000	0.000	0.000
213	A	765	SER	0	0.029	0.010	46.418	0.000	0.000	0.000	0.000	0.000	0.000
214	A	766	ARG	1	0.930	0.971	42.663	0.052	0.052	0.000	0.000	0.000	0.000
215	A	767	ALA	0	-0.067	-0.035	45.286	0.003	0.003	0.000	0.000	0.000	0.000
216	A	768	THR	0	-0.032	-0.010	47.126	0.002	0.002	0.000	0.000	0.000	0.000
217	A	769	LYS	1	0.860	0.916	48.356	0.044	0.044	0.000	0.000	0.000	0.000
218	A	770	GLY	0	0.006	0.030	48.360	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	771	VAL	0	-0.040	-0.023	48.702	0.003	0.003	0.000	0.000	0.000	0.000
220	A	772	ILE	0	0.026	0.010	49.336	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	773	SER	0	0.014	0.027	44.835	0.001	0.001	0.000	0.000	0.000	0.000
222	A	774	ILE	0	0.055	0.021	47.034	0.000	0.000	0.000	0.000	0.000	0.000
223	A	775	LYS	1	0.853	0.943	49.580	0.044	0.044	0.000	0.000	0.000	0.000
224	A	776	VAL	0	0.036	0.033	49.144	0.000	0.000	0.000	0.000	0.000	0.000
225	A	777	THR	0	-0.086	-0.059	52.338	0.002	0.002	0.000	0.000	0.000	0.000
226	A	778	GLU	-1	-0.740	-0.875	53.870	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	779	ARG	1	0.862	0.936	54.908	0.042	0.042	0.000	0.000	0.000	0.000
228	A	780	ASN	0	-0.046	-0.002	50.359	0.000	0.000	0.000	0.000	0.000	0.000
229	A	781	GLY	0	0.107	0.073	49.812	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	782	LEU	0	-0.009	-0.008	46.757	0.000	0.000	0.000	0.000	0.000	0.000
231	A	783	VAL	0	-0.037	-0.022	42.525	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	784	VAL	0	0.007	0.001	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	785	GLY	0	0.009	0.001	38.458	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	786	ALA	0	-0.052	-0.032	38.105	0.005	0.005	0.000	0.000	0.000	0.000
235	A	787	VAL	0	0.013	0.003	33.513	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	788	GLN	0	-0.035	-0.015	34.675	0.002	0.002	0.000	0.000	0.000	0.000
237	A	789	VAL	0	-0.070	-0.033	34.161	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	790	ASP	-1	-0.867	-0.948	32.682	-0.097	-0.097	0.000	0.000	0.000	0.000
239	A	791	ASP	-1	-0.969	-0.998	35.713	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	792	CYS	0	-0.049	-0.030	33.424	0.003	0.003	0.000	0.000	0.000	0.000
241	A	793	ASP	-1	-0.829	-0.886	31.462	-0.127	-0.127	0.000	0.000	0.000	0.000
242	A	794	GLN	0	-0.040	-0.035	33.265	0.008	0.008	0.000	0.000	0.000	0.000
243	A	795	ILE	0	-0.013	-0.016	33.849	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	796	MET	0	-0.030	0.001	33.578	0.001	0.001	0.000	0.000	0.000	0.000
245	A	797	MET	0	-0.014	-0.012	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	798	ILE	0	-0.004	0.007	35.180	0.000	0.000	0.000	0.000	0.000	0.000
247	A	799	THR	0	-0.027	-0.006	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	800	ASP	-1	-0.889	-0.955	40.193	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	801	ALA	0	-0.001	0.023	41.975	0.000	0.000	0.000	0.000	0.000	0.000
250	A	802	GLY	0	-0.015	-0.015	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	803	THR	0	-0.110	-0.037	39.090	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	804	LEU	0	0.016	-0.010	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	805	VAL	0	-0.022	-0.013	38.679	0.003	0.003	0.000	0.000	0.000	0.000
254	A	806	ARG	1	0.963	0.980	31.495	0.115	0.115	0.000	0.000	0.000	0.000
255	A	807	THR	0	-0.019	-0.010	37.628	0.006	0.006	0.000	0.000	0.000	0.000
256	A	808	ARG	1	1.002	1.000	37.771	0.067	0.067	0.000	0.000	0.000	0.000
257	A	809	VAL	0	0.046	0.037	36.761	0.006	0.006	0.000	0.000	0.000	0.000
258	A	810	SER	0	0.007	0.002	39.623	0.003	0.003	0.000	0.000	0.000	0.000
259	A	811	GLU	-1	-0.997	-0.999	41.884	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	812	ILE	0	0.022	0.014	41.526	0.001	0.001	0.000	0.000	0.000	0.000
261	A	813	SER	0	-0.002	-0.004	45.059	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	814	ILE	0	-0.018	-0.003	44.481	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	815	VAL	0	0.000	0.004	47.525	0.003	0.003	0.000	0.000	0.000	0.000
264	A	816	GLY	0	0.105	0.056	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	817	ARG	1	0.846	0.886	47.745	0.048	0.048	0.000	0.000	0.000	0.000
266	A	818	ASN	0	-0.049	-0.018	50.512	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	819	THR	0	0.003	0.007	51.292	0.001	0.001	0.000	0.000	0.000	0.000
268	A	820	GLN	0	0.043	0.006	51.993	0.000	0.000	0.000	0.000	0.000	0.000
269	A	821	GLY	0	0.022	0.014	49.620	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	822	VAL	0	-0.015	-0.010	49.436	0.003	0.003	0.000	0.000	0.000	0.000
271	A	823	ILE	0	-0.042	-0.014	48.899	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	824	LEU	0	0.006	-0.006	43.639	0.001	0.001	0.000	0.000	0.000	0.000
273	A	825	ILE	0	0.027	0.019	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	826	ARG	1	0.878	0.919	46.166	0.050	0.050	0.000	0.000	0.000	0.000
275	A	827	THR	0	-0.001	0.012	47.693	0.000	0.000	0.000	0.000	0.000	0.000
276	A	828	ALA	0	0.004	0.011	48.476	0.000	0.000	0.000	0.000	0.000	0.000
277	A	829	GLU	-1	-0.921	-0.974	50.471	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	830	ASP	-1	-0.952	-0.975	51.368	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	831	GLU	-1	-0.801	-0.877	45.239	-0.067	-0.067	0.000	0.000	0.000	0.000
280	A	832	ASN	0	-0.034	-0.022	45.300	0.002	0.002	0.000	0.000	0.000	0.000
281	A	833	VAL	0	-0.046	-0.023	41.012	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	834	VAL	0	-0.034	-0.036	38.136	0.001	0.001	0.000	0.000	0.000	0.000
283	A	835	GLY	0	-0.007	-0.010	36.253	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	836	LEU	0	-0.039	-0.019	35.816	0.005	0.005	0.000	0.000	0.000	0.000
285	A	837	GLN	0	-0.076	-0.042	28.565	0.002	0.002	0.000	0.000	0.000	0.000
286	A	838	ARG	1	0.970	0.988	28.183	0.156	0.156	0.000	0.000	0.000	0.000
287	A	839	VAL	0	-0.055	-0.031	29.783	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	840	ALA	0	-0.022	-0.013	24.558	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	841	GLU	-2	-1.894	-1.929	23.303	-0.417	-0.417	0.000	0.000	0.000	0.000

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