FMO DATABASE

FMODB ID: G5941

Calculation Name: 4G3N-A-Xray372

Preferred Name: DNA gyrase subunit A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4G3N

Chain ID: A

ChEMBL ID: CHEMBL4165

UniProt ID: P9WG47

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4229332.501571
FMO2-HF: Nuclear repulsion	4114695.487426
FMO2-HF: Total energy	-114637.014145
FMO2-MP2: Total energy	-114974.561557

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:512:ALA)

Summations of interaction energy for fragment #1(A:512:ALA)

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.
-3.224	0.078	0.826	-1.527	-2.599	-0.005

Interaction energy analysis for fragmet #1(A:512:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.001

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	514	GLU	-1	-0.833	-0.911	2.757	-4.680	-1.912	0.830	-1.410	-2.187	-0.005
4	A	515	ASP	-1	-0.866	-0.913	5.221	-0.383	-0.361	-0.001	-0.003	-0.018	0.000
5	A	516	VAL	0	-0.070	-0.058	7.469	-0.088	-0.088	0.000	0.000	0.000	0.000
6	A	517	VAL	0	0.011	0.007	10.179	0.113	0.113	0.000	0.000	0.000	0.000
7	A	518	VAL	0	0.003	0.003	12.356	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	519	THR	0	-0.033	-0.025	14.114	0.062	0.062	0.000	0.000	0.000	0.000
9	A	520	ILE	0	-0.003	-0.007	17.169	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	521	THR	0	-0.031	-0.018	19.890	0.012	0.012	0.000	0.000	0.000	0.000
11	A	522	GLU	-1	-0.855	-0.940	23.218	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	523	THR	0	-0.059	-0.038	25.635	0.002	0.002	0.000	0.000	0.000	0.000
13	A	524	GLY	0	0.033	0.011	23.618	0.004	0.004	0.000	0.000	0.000	0.000
14	A	525	TYR	0	-0.094	-0.050	20.541	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	526	ALA	0	0.057	0.027	16.646	0.003	0.003	0.000	0.000	0.000	0.000
16	A	527	LYS	1	0.817	0.906	13.721	0.373	0.373	0.000	0.000	0.000	0.000
17	A	528	ARG	1	0.865	0.945	4.823	1.788	1.788	0.000	0.000	0.000	0.000
18	A	529	THR	0	0.011	-0.013	10.466	0.031	0.031	0.000	0.000	0.000	0.000
19	A	530	LYS	1	0.832	0.904	4.636	1.809	1.851	-0.001	-0.003	-0.038	0.000
20	A	531	THR	0	0.029	0.013	9.255	0.107	0.107	0.000	0.000	0.000	0.000
21	A	532	ASP	-1	-0.815	-0.899	11.691	-0.295	-0.295	0.000	0.000	0.000	0.000
22	A	533	LEU	0	-0.018	-0.002	9.820	0.046	0.046	0.000	0.000	0.000	0.000
23	A	534	TYR	0	0.022	0.008	13.181	0.060	0.060	0.000	0.000	0.000	0.000
24	A	535	ARG	1	0.860	0.902	15.217	0.331	0.331	0.000	0.000	0.000	0.000
25	A	536	SER	0	-0.070	-0.022	15.964	0.028	0.028	0.000	0.000	0.000	0.000
26	A	537	GLN	0	0.036	0.028	14.224	0.019	0.019	0.000	0.000	0.000	0.000
27	A	538	LYS	1	1.008	1.004	19.308	0.166	0.166	0.000	0.000	0.000	0.000
28	A	546	GLY	0	0.002	-0.014	34.578	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	547	ALA	0	-0.013	0.003	32.839	0.005	0.005	0.000	0.000	0.000	0.000
30	A	548	GLY	0	0.030	0.016	34.148	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	549	LEU	0	-0.041	-0.015	30.157	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	550	LYS	1	0.859	0.910	26.451	0.166	0.166	0.000	0.000	0.000	0.000
33	A	551	GLN	0	0.070	0.008	29.656	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	552	ASP	-1	-0.811	-0.855	25.009	-0.170	-0.170	0.000	0.000	0.000	0.000
35	A	553	ASP	-1	-0.807	-0.908	24.627	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	554	ILE	0	-0.038	0.018	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	555	VAL	0	0.013	0.008	21.149	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	556	ALA	0	0.070	0.056	23.776	0.008	0.008	0.000	0.000	0.000	0.000
39	A	557	HIS	0	-0.060	-0.042	21.022	0.007	0.007	0.000	0.000	0.000	0.000
40	A	558	PHE	0	0.023	0.004	18.630	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	559	PHE	0	-0.016	-0.017	15.853	0.034	0.034	0.000	0.000	0.000	0.000
42	A	560	VAL	0	0.022	0.029	14.683	-0.063	-0.063	0.000	0.000	0.000	0.000
43	A	561	CYS	0	-0.087	-0.037	11.613	0.055	0.055	0.000	0.000	0.000	0.000
44	A	562	SER	0	0.073	0.040	8.544	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	563	THR	0	0.035	-0.016	4.374	-0.138	-0.051	-0.001	-0.017	-0.069	0.000
46	A	564	HIS	0	0.017	0.015	3.970	-0.909	-0.526	-0.001	-0.094	-0.287	0.000
47	A	565	ASP	-1	-0.763	-0.837	8.933	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	566	LEU	0	-0.050	-0.026	11.973	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	567	ILE	0	0.000	-0.003	13.343	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	568	LEU	0	-0.027	-0.005	16.650	0.018	0.018	0.000	0.000	0.000	0.000
51	A	569	PHE	0	0.047	0.001	16.593	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	570	PHE	0	0.047	0.009	21.885	0.016	0.016	0.000	0.000	0.000	0.000
53	A	571	THR	0	0.005	-0.027	25.557	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	572	THR	0	0.054	0.024	27.879	0.007	0.007	0.000	0.000	0.000	0.000
55	A	573	GLN	0	0.022	0.013	30.833	0.009	0.009	0.000	0.000	0.000	0.000
56	A	574	GLY	0	0.021	0.018	31.356	0.005	0.005	0.000	0.000	0.000	0.000
57	A	575	ARG	1	0.820	0.890	27.076	0.059	0.059	0.000	0.000	0.000	0.000
58	A	576	VAL	0	-0.033	-0.014	22.460	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	577	TYR	0	-0.036	-0.030	20.323	0.017	0.017	0.000	0.000	0.000	0.000
60	A	578	ARG	1	0.857	0.919	17.018	0.020	0.020	0.000	0.000	0.000	0.000
61	A	579	ALA	0	0.032	0.027	13.397	0.010	0.010	0.000	0.000	0.000	0.000
62	A	580	LYS	1	0.879	0.931	9.301	0.057	0.057	0.000	0.000	0.000	0.000
63	A	581	ALA	0	0.016	0.007	9.886	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	582	TYR	0	-0.024	-0.033	5.407	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	583	ASP	-1	-0.844	-0.906	7.310	-0.378	-0.378	0.000	0.000	0.000	0.000
66	A	584	LEU	0	-0.039	-0.006	10.049	0.092	0.092	0.000	0.000	0.000	0.000
67	A	585	PRO	0	0.024	0.017	9.748	-0.184	-0.184	0.000	0.000	0.000	0.000
68	A	586	GLU	-1	-0.834	-0.923	6.527	-1.430	-1.430	0.000	0.000	0.000	0.000
69	A	587	ALA	0	-0.016	-0.009	9.981	0.076	0.076	0.000	0.000	0.000	0.000
70	A	588	SER	0	0.034	0.015	13.169	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	589	ARG	1	0.924	0.966	15.542	0.270	0.270	0.000	0.000	0.000	0.000
72	A	590	THR	0	-0.011	-0.008	17.354	0.006	0.006	0.000	0.000	0.000	0.000
73	A	591	ALA	0	0.001	0.020	17.013	0.027	0.027	0.000	0.000	0.000	0.000
74	A	592	ARG	1	0.902	0.937	18.544	0.163	0.163	0.000	0.000	0.000	0.000
75	A	593	GLY	0	0.020	0.027	16.784	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	594	GLN	0	-0.006	-0.006	16.510	0.003	0.003	0.000	0.000	0.000	0.000
77	A	595	HIS	0	-0.048	-0.017	18.587	0.004	0.004	0.000	0.000	0.000	0.000
78	A	596	VAL	0	0.042	0.008	18.970	0.000	0.000	0.000	0.000	0.000	0.000
79	A	597	ALA	0	0.022	0.016	20.622	0.004	0.004	0.000	0.000	0.000	0.000
80	A	598	ASN	0	0.003	-0.013	21.745	0.012	0.012	0.000	0.000	0.000	0.000
81	A	599	LEU	0	-0.054	-0.018	14.376	0.006	0.006	0.000	0.000	0.000	0.000
82	A	600	LEU	0	-0.016	-0.009	16.080	0.001	0.001	0.000	0.000	0.000	0.000
83	A	601	ALA	0	-0.026	-0.008	19.285	0.022	0.022	0.000	0.000	0.000	0.000
84	A	602	PHE	0	-0.031	-0.015	21.824	0.010	0.010	0.000	0.000	0.000	0.000
85	A	603	GLN	0	-0.030	-0.011	25.048	0.009	0.009	0.000	0.000	0.000	0.000
86	A	604	PRO	0	0.053	0.005	28.669	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	605	GLU	-1	-0.787	-0.860	31.433	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	606	GLU	-1	-0.781	-0.812	27.364	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	607	ARG	1	0.841	0.888	27.614	0.074	0.074	0.000	0.000	0.000	0.000
90	A	608	ILE	0	0.016	0.003	22.694	0.006	0.006	0.000	0.000	0.000	0.000
91	A	609	ALA	0	-0.025	0.000	26.470	0.004	0.004	0.000	0.000	0.000	0.000
92	A	610	GLN	0	-0.029	-0.009	26.119	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	611	VAL	0	-0.010	-0.009	19.777	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	612	ILE	0	-0.026	-0.004	21.551	0.003	0.003	0.000	0.000	0.000	0.000
95	A	613	GLN	0	-0.010	-0.002	15.836	0.001	0.001	0.000	0.000	0.000	0.000
96	A	614	ILE	0	-0.027	-0.004	17.473	0.019	0.019	0.000	0.000	0.000	0.000
97	A	615	ARG	1	0.871	0.918	14.570	0.140	0.140	0.000	0.000	0.000	0.000
98	A	616	GLY	0	-0.004	-0.017	16.233	0.025	0.025	0.000	0.000	0.000	0.000
99	A	617	TYR	0	0.009	0.005	18.258	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	618	THR	0	0.025	-0.007	22.104	0.009	0.009	0.000	0.000	0.000	0.000
101	A	619	ASP	-1	-0.840	-0.902	20.536	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	620	ALA	0	0.001	0.004	23.721	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	621	PRO	0	-0.007	-0.004	27.276	0.004	0.004	0.000	0.000	0.000	0.000
104	A	622	TYR	0	-0.083	-0.078	29.953	0.006	0.006	0.000	0.000	0.000	0.000
105	A	623	LEU	0	0.005	0.018	26.078	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	624	VAL	0	-0.016	-0.019	29.404	0.007	0.007	0.000	0.000	0.000	0.000
107	A	625	LEU	0	-0.017	0.000	29.238	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	626	ALA	0	0.023	-0.003	32.875	0.005	0.005	0.000	0.000	0.000	0.000
109	A	627	THR	0	-0.043	-0.042	34.827	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	628	ARG	1	0.932	0.959	37.337	0.055	0.055	0.000	0.000	0.000	0.000
111	A	629	ASN	0	-0.043	-0.033	39.367	0.000	0.000	0.000	0.000	0.000	0.000
112	A	630	GLY	0	0.002	-0.001	41.003	0.003	0.003	0.000	0.000	0.000	0.000
113	A	631	LEU	0	-0.040	-0.006	39.692	0.002	0.002	0.000	0.000	0.000	0.000
114	A	632	VAL	0	0.021	-0.002	37.405	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	633	LYS	1	0.775	0.882	32.824	0.027	0.027	0.000	0.000	0.000	0.000
116	A	634	LYS	1	0.809	0.912	33.932	0.015	0.015	0.000	0.000	0.000	0.000
117	A	635	SER	0	-0.035	-0.036	30.789	0.002	0.002	0.000	0.000	0.000	0.000
118	A	636	LYS	1	0.888	0.928	30.177	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	637	LEU	0	0.010	0.029	23.329	0.000	0.000	0.000	0.000	0.000	0.000
120	A	638	THR	0	0.110	0.030	25.142	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	639	ASP	-1	-0.874	-0.906	26.015	0.011	0.011	0.000	0.000	0.000	0.000
122	A	640	PHE	0	-0.040	-0.027	23.646	0.000	0.000	0.000	0.000	0.000	0.000
123	A	641	ASP	-1	-0.868	-0.922	20.588	0.052	0.052	0.000	0.000	0.000	0.000
124	A	642	SER	0	-0.011	-0.014	21.780	0.013	0.013	0.000	0.000	0.000	0.000
125	A	643	ASN	0	-0.010	-0.003	16.185	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	644	ARG	1	0.924	0.966	19.727	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	645	SER	0	-0.001	-0.009	22.055	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	646	GLY	0	0.066	0.038	19.889	0.000	0.000	0.000	0.000	0.000	0.000
129	A	647	GLY	0	0.028	0.010	20.685	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	648	ILE	0	-0.090	-0.031	23.461	0.013	0.013	0.000	0.000	0.000	0.000
131	A	649	VAL	0	0.028	0.015	26.293	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	650	ALA	0	-0.003	0.002	28.022	0.005	0.005	0.000	0.000	0.000	0.000
133	A	651	VAL	0	0.008	-0.010	29.877	0.003	0.003	0.000	0.000	0.000	0.000
134	A	652	ASN	0	-0.025	-0.001	33.670	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	653	LEU	0	-0.004	0.009	34.124	0.001	0.001	0.000	0.000	0.000	0.000
136	A	654	ARG	1	0.874	0.928	37.629	0.028	0.028	0.000	0.000	0.000	0.000
137	A	655	ASP	-1	-0.883	-0.942	39.710	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	656	ASN	0	0.059	0.037	40.665	0.000	0.000	0.000	0.000	0.000	0.000
139	A	657	ASP	-1	-0.817	-0.899	39.382	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	658	GLU	-1	-0.847	-0.909	34.527	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	659	LEU	0	-0.041	-0.018	29.612	0.002	0.002	0.000	0.000	0.000	0.000
142	A	660	VAL	0	-0.013	-0.022	32.976	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	661	GLY	0	-0.004	0.004	30.971	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	662	ALA	0	-0.009	-0.009	27.625	0.006	0.006	0.000	0.000	0.000	0.000
145	A	663	VAL	0	0.002	0.002	28.526	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	664	LEU	0	0.031	0.020	23.640	0.007	0.007	0.000	0.000	0.000	0.000
147	A	665	CYS	0	-0.060	-0.033	28.354	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	666	SER	0	0.001	-0.026	31.148	0.006	0.006	0.000	0.000	0.000	0.000
149	A	667	ALA	0	0.012	-0.005	33.648	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	668	GLY	0	0.012	0.001	36.698	0.001	0.001	0.000	0.000	0.000	0.000
151	A	669	ASP	-1	-0.812	-0.862	34.062	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	670	ASP	-1	-0.739	-0.843	37.137	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	671	LEU	0	-0.028	-0.019	34.669	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	672	LEU	0	-0.011	-0.009	37.458	0.003	0.003	0.000	0.000	0.000	0.000
155	A	673	LEU	0	-0.003	0.005	37.735	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	674	VAL	0	0.019	-0.005	39.501	0.003	0.003	0.000	0.000	0.000	0.000
157	A	675	SER	0	-0.024	-0.039	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	676	ALA	0	0.049	0.020	42.510	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	677	ASN	0	-0.091	-0.079	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	678	GLY	0	0.011	0.012	45.977	0.001	0.001	0.000	0.000	0.000	0.000
161	A	679	GLN	0	-0.062	-0.034	46.751	0.001	0.001	0.000	0.000	0.000	0.000
162	A	680	SER	0	-0.010	-0.018	43.695	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	681	ILE	0	-0.003	-0.005	43.409	0.003	0.003	0.000	0.000	0.000	0.000
164	A	682	ARG	1	0.823	0.913	41.606	0.035	0.035	0.000	0.000	0.000	0.000
165	A	683	PHE	0	0.003	-0.009	39.734	0.002	0.002	0.000	0.000	0.000	0.000
166	A	684	SER	0	0.070	0.022	41.040	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	685	ALA	0	-0.046	-0.016	37.119	0.002	0.002	0.000	0.000	0.000	0.000
168	A	686	THR	0	0.046	0.006	38.293	0.001	0.001	0.000	0.000	0.000	0.000
169	A	687	ASP	-1	-0.789	-0.878	37.716	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	688	GLU	-1	-0.881	-0.919	40.527	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	689	ALA	0	-0.008	0.013	42.892	0.000	0.000	0.000	0.000	0.000	0.000
172	A	690	LEU	0	-0.035	-0.026	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	691	ARG	1	1.009	1.021	38.931	0.001	0.001	0.000	0.000	0.000	0.000
174	A	692	PRO	0	0.001	0.006	35.128	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	693	MET	0	-0.046	-0.012	35.736	0.002	0.002	0.000	0.000	0.000	0.000
176	A	694	GLY	0	0.051	0.040	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	695	ARG	1	0.872	0.922	27.836	0.002	0.002	0.000	0.000	0.000	0.000
178	A	696	ALA	0	0.002	0.013	32.308	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	697	THR	0	-0.009	-0.015	34.407	0.002	0.002	0.000	0.000	0.000	0.000
180	A	698	SER	0	0.064	0.030	36.737	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	699	GLY	0	0.027	0.016	38.878	0.001	0.001	0.000	0.000	0.000	0.000
182	A	700	VAL	0	-0.015	-0.006	39.432	0.002	0.002	0.000	0.000	0.000	0.000
183	A	701	GLN	0	-0.031	-0.021	41.773	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	702	GLY	0	0.017	0.008	41.623	0.001	0.001	0.000	0.000	0.000	0.000
185	A	703	MET	0	-0.023	0.006	42.625	0.001	0.001	0.000	0.000	0.000	0.000
186	A	704	ARG	1	0.964	0.998	45.078	0.022	0.022	0.000	0.000	0.000	0.000
187	A	705	PHE	0	-0.003	-0.009	42.936	0.001	0.001	0.000	0.000	0.000	0.000
188	A	706	ASN	0	-0.083	-0.043	48.693	0.003	0.003	0.000	0.000	0.000	0.000
189	A	707	ILE	0	0.072	0.022	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	708	ASP	-1	-0.831	-0.912	49.247	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	709	ASP	-1	-0.784	-0.850	45.732	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	710	ARG	1	0.936	0.972	38.856	0.058	0.058	0.000	0.000	0.000	0.000
193	A	711	LEU	0	-0.016	-0.009	37.749	0.000	0.000	0.000	0.000	0.000	0.000
194	A	712	LEU	0	-0.102	-0.051	37.621	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	713	SER	0	-0.004	-0.014	35.005	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	714	LEU	0	-0.003	-0.003	32.588	0.006	0.006	0.000	0.000	0.000	0.000
197	A	715	ASN	0	-0.039	-0.024	32.298	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	716	VAL	0	0.044	0.029	31.893	0.005	0.005	0.000	0.000	0.000	0.000
199	A	717	VAL	0	-0.045	-0.025	34.086	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	718	ARG	1	0.880	0.933	30.744	0.082	0.082	0.000	0.000	0.000	0.000
201	A	719	GLU	-1	-0.789	-0.894	35.508	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	720	GLY	0	0.008	0.006	37.035	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	721	THR	0	-0.077	-0.028	34.633	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	722	TYR	0	0.013	-0.028	37.662	0.006	0.006	0.000	0.000	0.000	0.000
205	A	723	LEU	0	0.011	0.021	37.923	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	724	LEU	0	-0.019	-0.013	37.107	0.003	0.003	0.000	0.000	0.000	0.000
207	A	725	VAL	0	-0.033	-0.019	39.090	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	726	ALA	0	0.048	0.011	40.476	0.001	0.001	0.000	0.000	0.000	0.000
209	A	727	THR	0	-0.030	-0.030	42.291	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	728	SER	0	0.062	0.028	43.782	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	729	GLY	0	0.007	0.008	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	730	GLY	0	0.037	0.003	44.114	0.001	0.001	0.000	0.000	0.000	0.000
213	A	731	TYR	0	-0.069	-0.022	45.181	0.000	0.000	0.000	0.000	0.000	0.000
214	A	732	ALA	0	0.029	0.012	42.137	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	733	LYS	1	0.779	0.898	43.547	0.049	0.049	0.000	0.000	0.000	0.000
216	A	734	ARG	1	0.801	0.905	39.753	0.062	0.062	0.000	0.000	0.000	0.000
217	A	735	THR	0	-0.007	0.006	42.601	0.002	0.002	0.000	0.000	0.000	0.000
218	A	736	ALA	0	0.061	0.043	42.426	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	737	ILE	0	0.008	-0.005	39.003	0.002	0.002	0.000	0.000	0.000	0.000
220	A	738	GLU	-1	-0.888	-0.948	41.956	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	739	GLU	-1	-0.825	-0.910	45.020	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	740	TYR	0	-0.069	-0.047	43.615	0.001	0.001	0.000	0.000	0.000	0.000
223	A	741	PRO	0	-0.005	0.004	45.609	0.000	0.000	0.000	0.000	0.000	0.000
224	A	742	VAL	0	0.043	0.018	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	743	GLN	0	-0.043	-0.032	46.493	0.001	0.001	0.000	0.000	0.000	0.000
226	A	744	GLY	0	0.032	0.015	46.783	0.000	0.000	0.000	0.000	0.000	0.000
227	A	745	ARG	1	0.839	0.907	41.771	0.020	0.020	0.000	0.000	0.000	0.000
228	A	746	GLY	0	-0.019	-0.001	45.430	0.002	0.002	0.000	0.000	0.000	0.000
229	A	747	GLY	0	-0.001	0.002	46.841	0.001	0.001	0.000	0.000	0.000	0.000
230	A	748	LYS	1	0.918	0.945	48.266	0.026	0.026	0.000	0.000	0.000	0.000
231	A	749	GLY	0	0.049	0.057	47.931	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	750	VAL	0	-0.026	-0.021	48.292	0.002	0.002	0.000	0.000	0.000	0.000
233	A	751	LEU	0	-0.001	0.009	48.168	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	752	THR	0	0.021	0.013	43.857	0.000	0.000	0.000	0.000	0.000	0.000
235	A	753	VAL	0	0.003	0.004	46.408	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	754	MET	0	-0.010	0.008	48.705	0.002	0.002	0.000	0.000	0.000	0.000
237	A	755	TYR	0	0.043	0.012	50.154	0.000	0.000	0.000	0.000	0.000	0.000
238	A	756	ASP	-1	-0.786	-0.894	51.916	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	757	ARG	1	0.963	0.985	52.513	0.031	0.031	0.000	0.000	0.000	0.000
240	A	758	ARG	1	0.958	0.980	53.222	0.032	0.032	0.000	0.000	0.000	0.000
241	A	759	ARG	1	0.796	0.903	49.752	0.038	0.038	0.000	0.000	0.000	0.000
242	A	760	GLY	0	0.039	0.046	48.480	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	761	ARG	1	0.820	0.905	46.053	0.039	0.039	0.000	0.000	0.000	0.000
244	A	762	LEU	0	-0.004	-0.001	42.224	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	763	VAL	0	-0.043	-0.028	39.778	0.001	0.001	0.000	0.000	0.000	0.000
246	A	764	GLY	0	0.023	0.007	37.445	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	765	ALA	0	-0.019	-0.015	37.102	0.004	0.004	0.000	0.000	0.000	0.000
248	A	766	LEU	0	0.000	0.016	32.609	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	767	ILE	0	0.010	0.010	33.689	0.003	0.003	0.000	0.000	0.000	0.000
250	A	768	VAL	0	-0.049	-0.018	33.262	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	769	ASP	-1	-0.725	-0.860	32.553	-0.078	-0.078	0.000	0.000	0.000	0.000
252	A	770	ASP	-1	-0.762	-0.881	35.128	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	771	ASP	-1	-0.888	-0.946	32.254	-0.092	-0.092	0.000	0.000	0.000	0.000
254	A	772	SER	0	0.023	0.025	31.330	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	773	GLU	-1	-0.790	-0.881	29.785	-0.098	-0.098	0.000	0.000	0.000	0.000
256	A	774	LEU	0	-0.046	-0.025	30.748	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	775	TYR	0	-0.040	-0.046	27.137	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	776	ALA	0	0.014	0.010	33.180	0.003	0.003	0.000	0.000	0.000	0.000
259	A	777	VAL	0	-0.016	-0.008	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	778	THR	0	-0.029	-0.030	36.480	0.005	0.005	0.000	0.000	0.000	0.000
261	A	779	SER	0	-0.010	-0.010	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	780	GLY	0	-0.033	-0.014	41.974	0.001	0.001	0.000	0.000	0.000	0.000
263	A	781	GLY	0	-0.004	0.006	41.209	0.000	0.000	0.000	0.000	0.000	0.000
264	A	782	GLY	0	-0.004	0.016	37.179	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	783	VAL	0	-0.043	-0.012	31.774	0.002	0.002	0.000	0.000	0.000	0.000
266	A	784	ILE	0	0.021	0.015	35.036	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	785	ARG	1	0.947	0.971	27.929	0.136	0.136	0.000	0.000	0.000	0.000
268	A	786	THR	0	-0.057	-0.039	34.547	0.009	0.009	0.000	0.000	0.000	0.000
269	A	787	ALA	0	0.067	0.050	34.901	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	788	ALA	0	0.024	0.000	35.380	0.006	0.006	0.000	0.000	0.000	0.000
271	A	789	ARG	1	0.753	0.850	33.462	0.096	0.096	0.000	0.000	0.000	0.000
272	A	790	GLN	0	0.006	0.011	38.602	0.000	0.000	0.000	0.000	0.000	0.000
273	A	791	VAL	0	-0.023	0.010	39.586	0.004	0.004	0.000	0.000	0.000	0.000
274	A	792	ARG	1	0.942	0.965	42.032	0.047	0.047	0.000	0.000	0.000	0.000
275	A	793	LYS	1	0.882	0.946	41.642	0.055	0.055	0.000	0.000	0.000	0.000
276	A	794	ALA	0	-0.043	-0.033	45.409	0.002	0.002	0.000	0.000	0.000	0.000
277	A	795	GLY	0	0.103	0.075	47.179	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	796	ARG	1	0.846	0.908	46.707	0.033	0.033	0.000	0.000	0.000	0.000
279	A	797	GLN	0	-0.014	0.004	48.339	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	798	THR	0	-0.008	-0.016	49.340	0.001	0.001	0.000	0.000	0.000	0.000
281	A	799	LYS	1	0.925	0.954	49.968	0.034	0.034	0.000	0.000	0.000	0.000
282	A	800	GLY	0	0.032	0.023	47.716	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	801	VAL	0	-0.031	-0.034	47.208	0.003	0.003	0.000	0.000	0.000	0.000
284	A	802	ARG	1	0.801	0.897	46.567	0.050	0.050	0.000	0.000	0.000	0.000
285	A	803	LEU	0	0.025	0.008	40.626	0.000	0.000	0.000	0.000	0.000	0.000
286	A	804	MET	0	0.011	0.003	44.567	0.000	0.000	0.000	0.000	0.000	0.000
287	A	805	ASN	0	-0.029	-0.014	39.539	0.004	0.004	0.000	0.000	0.000	0.000
288	A	806	LEU	0	-0.021	0.012	42.395	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	807	GLY	0	0.054	0.027	44.100	0.003	0.003	0.000	0.000	0.000	0.000
290	A	808	GLU	-1	-0.842	-0.915	46.555	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	809	GLY	0	-0.025	-0.012	49.988	0.000	0.000	0.000	0.000	0.000	0.000
292	A	810	ASP	-1	-0.775	-0.878	43.523	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	811	THR	0	-0.084	-0.055	44.870	0.001	0.001	0.000	0.000	0.000	0.000
294	A	812	LEU	0	-0.054	-0.029	39.120	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	813	LEU	0	0.019	-0.001	38.223	0.003	0.003	0.000	0.000	0.000	0.000
296	A	814	ALA	0	0.008	0.002	35.079	0.000	0.000	0.000	0.000	0.000	0.000
297	A	815	ILE	0	-0.046	-0.016	35.406	0.000	0.000	0.000	0.000	0.000	0.000
298	A	816	ALA	0	0.042	0.033	30.051	0.000	0.000	0.000	0.000	0.000	0.000
299	A	817	ARG	1	0.899	0.934	25.226	0.147	0.147	0.000	0.000	0.000	0.000
300	A	818	ASN	0	0.015	-0.003	27.422	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	819	ALA	0	-0.029	0.008	23.554	0.005	0.005	0.000	0.000	0.000	0.000
302	A	820	GLU	-1	-0.995	-1.009	21.795	-0.221	-0.221	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:512:ALA)