FMO DATABASE

FMODB ID: VQ761

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4223992.921602
FMO2-HF: Nuclear repulsion	4109357.748917
FMO2-HF: Total energy	-114635.172685
FMO2-MP2: Total energy	-114972.811084

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.
-5.704	-1.901	0.841	-1.855	-2.79	-0.009

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 : 0.020 / q_NPA : 0.000

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	-0.903	-0.962	2.619	-7.038	-3.830	0.843	-1.712	-2.340	-0.009
4	A	515	ASP	-1	-0.866	-0.917	5.243	-0.654	-0.616	-0.001	-0.003	-0.034	0.000
5	A	516	VAL	0	-0.066	-0.055	7.208	-0.124	-0.124	0.000	0.000	0.000	0.000
6	A	517	VAL	0	0.013	0.009	9.968	0.168	0.168	0.000	0.000	0.000	0.000
7	A	518	VAL	0	-0.016	-0.013	12.274	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	519	THR	0	-0.035	-0.024	14.232	0.082	0.082	0.000	0.000	0.000	0.000
9	A	520	ILE	0	0.002	-0.002	17.415	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	521	THR	0	-0.041	-0.028	19.972	0.015	0.015	0.000	0.000	0.000	0.000
11	A	522	GLU	-1	-0.874	-0.945	23.114	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	523	THR	0	-0.064	-0.056	25.910	0.005	0.005	0.000	0.000	0.000	0.000
13	A	524	GLY	0	0.017	0.014	23.410	0.010	0.010	0.000	0.000	0.000	0.000
14	A	525	TYR	0	-0.089	-0.041	20.559	0.002	0.002	0.000	0.000	0.000	0.000
15	A	526	ALA	0	0.071	0.030	16.225	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	527	LYS	1	0.841	0.927	13.816	0.470	0.470	0.000	0.000	0.000	0.000
17	A	528	ARG	1	0.876	0.947	5.083	2.224	2.224	0.000	0.000	0.000	0.000
18	A	529	THR	0	-0.028	-0.023	10.427	0.004	0.004	0.000	0.000	0.000	0.000
19	A	530	LYS	1	0.945	0.982	5.508	2.130	2.130	0.000	0.000	0.000	0.000
20	A	531	THR	0	0.034	0.006	9.148	0.166	0.166	0.000	0.000	0.000	0.000
21	A	532	ASP	-1	-0.887	-0.942	11.034	-0.560	-0.560	0.000	0.000	0.000	0.000
22	A	533	LEU	0	-0.013	-0.006	10.000	0.076	0.076	0.000	0.000	0.000	0.000
23	A	534	TYR	0	0.016	0.006	13.214	0.103	0.103	0.000	0.000	0.000	0.000
24	A	535	ARG	1	0.931	0.953	15.124	0.448	0.448	0.000	0.000	0.000	0.000
25	A	536	SER	0	-0.037	-0.005	16.324	0.046	0.046	0.000	0.000	0.000	0.000
26	A	537	GLN	0	0.031	0.020	14.111	0.024	0.024	0.000	0.000	0.000	0.000
27	A	538	LYS	1	0.991	0.992	19.128	0.230	0.230	0.000	0.000	0.000	0.000
28	A	546	GLY	0	0.020	-0.005	34.487	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	547	ALA	0	-0.036	-0.006	33.111	0.006	0.006	0.000	0.000	0.000	0.000
30	A	548	GLY	0	0.035	0.017	33.722	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	549	LEU	0	-0.051	-0.016	29.760	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	550	LYS	1	0.973	0.980	28.008	0.189	0.189	0.000	0.000	0.000	0.000
33	A	551	GLN	0	0.071	0.007	29.686	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	552	ASP	-1	-0.870	-0.900	25.367	-0.200	-0.200	0.000	0.000	0.000	0.000
35	A	553	ASP	-1	-0.889	-0.949	24.724	-0.221	-0.221	0.000	0.000	0.000	0.000
36	A	554	ILE	0	-0.059	-0.017	25.850	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	555	VAL	0	-0.004	0.000	20.980	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	556	ALA	0	0.055	0.039	23.622	0.011	0.011	0.000	0.000	0.000	0.000
39	A	557	HIS	0	-0.041	-0.033	20.742	0.004	0.004	0.000	0.000	0.000	0.000
40	A	558	PHE	0	0.019	0.002	18.586	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	559	PHE	0	-0.019	-0.009	15.885	0.044	0.044	0.000	0.000	0.000	0.000
42	A	560	VAL	0	0.026	0.021	14.568	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	561	CYS	0	-0.076	-0.036	11.774	0.083	0.083	0.000	0.000	0.000	0.000
44	A	562	SER	0	0.055	0.047	8.484	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	563	THR	0	0.016	-0.029	4.262	-0.115	-0.011	-0.001	-0.025	-0.078	0.000
46	A	564	HIS	0	-0.035	-0.011	3.696	-1.089	-0.636	0.000	-0.115	-0.338	0.000
47	A	565	ASP	-1	-0.813	-0.885	8.420	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	566	LEU	0	-0.059	-0.036	11.466	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	567	ILE	0	0.007	0.005	13.167	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	568	LEU	0	-0.044	-0.019	16.120	0.033	0.033	0.000	0.000	0.000	0.000
51	A	569	PHE	0	0.059	0.012	16.316	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	570	PHE	0	0.032	-0.001	21.445	0.024	0.024	0.000	0.000	0.000	0.000
53	A	571	THR	0	0.004	-0.026	24.937	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	572	THR	0	0.064	0.027	27.258	0.007	0.007	0.000	0.000	0.000	0.000
55	A	573	GLN	0	0.024	0.018	30.053	0.010	0.010	0.000	0.000	0.000	0.000
56	A	574	GLY	0	0.002	0.005	30.485	0.007	0.007	0.000	0.000	0.000	0.000
57	A	575	ARG	1	0.859	0.926	26.227	0.044	0.044	0.000	0.000	0.000	0.000
58	A	576	VAL	0	-0.025	-0.010	21.925	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	577	TYR	0	-0.030	-0.032	19.851	0.022	0.022	0.000	0.000	0.000	0.000
60	A	578	ARG	1	0.868	0.934	16.432	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	579	ALA	0	0.032	0.018	13.321	0.023	0.023	0.000	0.000	0.000	0.000
62	A	580	LYS	1	0.947	0.981	9.033	-0.179	-0.179	0.000	0.000	0.000	0.000
63	A	581	ALA	0	0.047	0.020	9.412	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	582	TYR	0	-0.035	-0.041	5.143	0.039	0.039	0.000	0.000	0.000	0.000
65	A	583	ASP	-1	-0.862	-0.915	7.006	-0.149	-0.149	0.000	0.000	0.000	0.000
66	A	584	LEU	0	-0.045	-0.016	10.016	0.099	0.099	0.000	0.000	0.000	0.000
67	A	585	PRO	0	0.023	0.016	9.946	-0.236	-0.236	0.000	0.000	0.000	0.000
68	A	586	GLU	-1	-0.872	-0.932	6.769	-2.044	-2.044	0.000	0.000	0.000	0.000
69	A	587	ALA	0	-0.015	-0.012	10.091	0.146	0.146	0.000	0.000	0.000	0.000
70	A	588	SER	0	0.000	0.005	13.147	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	589	ARG	1	0.960	0.973	15.248	0.387	0.387	0.000	0.000	0.000	0.000
72	A	590	THR	0	-0.041	-0.033	17.345	0.017	0.017	0.000	0.000	0.000	0.000
73	A	591	ALA	0	0.006	0.034	17.244	0.037	0.037	0.000	0.000	0.000	0.000
74	A	592	ARG	1	0.937	0.965	18.978	0.199	0.199	0.000	0.000	0.000	0.000
75	A	593	GLY	0	0.014	0.015	17.056	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	594	GLN	0	0.007	0.001	16.023	0.005	0.005	0.000	0.000	0.000	0.000
77	A	595	HIS	0	-0.044	-0.014	18.630	0.001	0.001	0.000	0.000	0.000	0.000
78	A	596	VAL	0	0.050	0.013	18.232	0.006	0.006	0.000	0.000	0.000	0.000
79	A	597	ALA	0	0.044	0.030	20.020	0.011	0.011	0.000	0.000	0.000	0.000
80	A	598	ASN	0	-0.021	-0.010	21.590	0.026	0.026	0.000	0.000	0.000	0.000
81	A	599	LEU	0	-0.071	-0.033	14.148	0.016	0.016	0.000	0.000	0.000	0.000
82	A	600	LEU	0	-0.029	-0.020	15.638	0.016	0.016	0.000	0.000	0.000	0.000
83	A	601	ALA	0	-0.038	-0.008	19.081	0.025	0.025	0.000	0.000	0.000	0.000
84	A	602	PHE	0	-0.056	-0.025	21.382	0.009	0.009	0.000	0.000	0.000	0.000
85	A	603	GLN	0	-0.016	-0.009	24.758	0.007	0.007	0.000	0.000	0.000	0.000
86	A	604	PRO	0	0.049	0.010	28.367	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	605	GLU	-1	-0.904	-0.967	30.897	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	606	GLU	-1	-0.794	-0.816	27.013	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	607	ARG	1	0.974	0.979	27.248	0.078	0.078	0.000	0.000	0.000	0.000
90	A	608	ILE	0	0.017	-0.003	21.834	0.007	0.007	0.000	0.000	0.000	0.000
91	A	609	ALA	0	-0.023	-0.004	25.909	0.003	0.003	0.000	0.000	0.000	0.000
92	A	610	GLN	0	-0.013	-0.009	25.463	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	611	VAL	0	-0.015	-0.006	19.526	0.001	0.001	0.000	0.000	0.000	0.000
94	A	612	ILE	0	-0.049	-0.020	21.133	0.001	0.001	0.000	0.000	0.000	0.000
95	A	613	GLN	0	-0.015	0.001	15.828	0.010	0.010	0.000	0.000	0.000	0.000
96	A	614	ILE	0	-0.048	-0.020	17.079	0.025	0.025	0.000	0.000	0.000	0.000
97	A	615	ARG	1	0.993	0.995	15.600	0.131	0.131	0.000	0.000	0.000	0.000
98	A	616	GLY	0	0.010	-0.020	15.904	0.038	0.038	0.000	0.000	0.000	0.000
99	A	617	TYR	0	0.031	0.005	18.381	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	618	THR	0	0.022	0.004	21.796	0.005	0.005	0.000	0.000	0.000	0.000
101	A	619	ASP	-1	-0.851	-0.904	19.969	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	620	ALA	0	-0.011	-0.001	23.357	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	621	PRO	0	-0.019	-0.008	26.718	0.008	0.008	0.000	0.000	0.000	0.000
104	A	622	TYR	0	-0.086	-0.080	29.523	0.009	0.009	0.000	0.000	0.000	0.000
105	A	623	LEU	0	0.027	0.036	26.017	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	624	VAL	0	-0.026	-0.028	28.928	0.009	0.009	0.000	0.000	0.000	0.000
107	A	625	LEU	0	-0.022	-0.004	28.729	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	626	ALA	0	0.017	-0.002	32.329	0.006	0.006	0.000	0.000	0.000	0.000
109	A	627	THR	0	-0.029	-0.024	34.278	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	628	ARG	1	1.017	1.016	36.702	0.055	0.055	0.000	0.000	0.000	0.000
111	A	629	ASN	0	-0.012	-0.017	38.700	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	630	GLY	0	-0.014	0.004	40.299	0.003	0.003	0.000	0.000	0.000	0.000
113	A	631	LEU	0	-0.041	-0.009	39.174	0.003	0.003	0.000	0.000	0.000	0.000
114	A	632	VAL	0	0.027	0.003	36.909	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	633	LYS	1	0.786	0.884	32.628	0.024	0.024	0.000	0.000	0.000	0.000
116	A	634	LYS	1	0.799	0.912	33.515	0.017	0.017	0.000	0.000	0.000	0.000
117	A	635	SER	0	-0.013	-0.016	30.502	0.004	0.004	0.000	0.000	0.000	0.000
118	A	636	LYS	1	0.970	0.993	29.928	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	637	LEU	0	0.019	0.026	22.911	0.003	0.003	0.000	0.000	0.000	0.000
120	A	638	THR	0	0.073	0.012	24.764	0.000	0.000	0.000	0.000	0.000	0.000
121	A	639	ASP	-1	-0.940	-0.960	25.789	0.028	0.028	0.000	0.000	0.000	0.000
122	A	640	PHE	0	-0.093	-0.069	23.461	0.000	0.000	0.000	0.000	0.000	0.000
123	A	641	ASP	-1	-0.920	-0.944	20.407	0.101	0.101	0.000	0.000	0.000	0.000
124	A	642	SER	0	0.010	-0.008	21.430	0.014	0.014	0.000	0.000	0.000	0.000
125	A	643	ASN	0	-0.011	-0.012	15.373	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	644	ARG	1	0.953	0.988	19.625	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	645	SER	0	-0.052	-0.032	22.198	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	646	GLY	0	0.095	0.066	20.197	0.006	0.006	0.000	0.000	0.000	0.000
129	A	647	GLY	0	0.006	0.010	21.282	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	648	ILE	0	-0.055	-0.025	23.538	0.014	0.014	0.000	0.000	0.000	0.000
131	A	649	VAL	0	0.000	0.000	25.827	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	650	ALA	0	0.034	0.015	27.621	0.007	0.007	0.000	0.000	0.000	0.000
133	A	651	VAL	0	-0.017	-0.008	29.445	0.002	0.002	0.000	0.000	0.000	0.000
134	A	652	ASN	0	-0.012	0.010	33.174	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	653	LEU	0	-0.002	0.002	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	654	ARG	1	0.945	0.961	37.428	0.023	0.023	0.000	0.000	0.000	0.000
137	A	655	ASP	-1	-0.875	-0.945	39.519	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	656	ASN	0	-0.012	0.004	40.358	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	657	ASP	-1	-0.819	-0.911	38.725	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	658	GLU	-1	-0.948	-0.972	33.994	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	659	LEU	0	-0.071	-0.031	29.196	0.003	0.003	0.000	0.000	0.000	0.000
142	A	660	VAL	0	-0.015	-0.027	32.388	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	661	GLY	0	-0.001	0.012	30.789	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	662	ALA	0	0.003	-0.013	27.252	0.008	0.008	0.000	0.000	0.000	0.000
145	A	663	VAL	0	0.000	0.006	27.957	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	664	LEU	0	0.029	0.017	23.078	0.010	0.010	0.000	0.000	0.000	0.000
147	A	665	CYS	0	-0.042	-0.020	27.743	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	666	SER	0	0.015	0.003	30.722	0.009	0.009	0.000	0.000	0.000	0.000
149	A	667	ALA	0	0.007	-0.011	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	668	GLY	0	-0.004	0.003	36.031	0.002	0.002	0.000	0.000	0.000	0.000
151	A	669	ASP	-1	-0.817	-0.892	33.030	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	670	ASP	-1	-0.747	-0.865	36.621	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	671	LEU	0	-0.061	-0.033	34.273	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	672	LEU	0	0.001	-0.002	37.051	0.004	0.004	0.000	0.000	0.000	0.000
155	A	673	LEU	0	-0.023	-0.010	37.446	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	674	VAL	0	0.029	0.006	39.170	0.003	0.003	0.000	0.000	0.000	0.000
157	A	675	SER	0	-0.017	-0.027	40.162	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	676	ALA	0	0.058	0.022	42.254	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	677	ASN	0	-0.099	-0.063	43.445	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	678	GLY	0	-0.028	-0.010	45.436	0.002	0.002	0.000	0.000	0.000	0.000
161	A	679	GLN	0	-0.036	-0.004	46.100	0.001	0.001	0.000	0.000	0.000	0.000
162	A	680	SER	0	-0.016	-0.014	43.485	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	681	ILE	0	0.011	0.003	42.714	0.003	0.003	0.000	0.000	0.000	0.000
164	A	682	ARG	1	0.886	0.952	41.331	0.046	0.046	0.000	0.000	0.000	0.000
165	A	683	PHE	0	-0.013	-0.007	39.204	0.003	0.003	0.000	0.000	0.000	0.000
166	A	684	SER	0	0.068	0.030	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	685	ALA	0	-0.066	-0.033	36.960	0.003	0.003	0.000	0.000	0.000	0.000
168	A	686	THR	0	0.108	0.061	37.978	0.001	0.001	0.000	0.000	0.000	0.000
169	A	687	ASP	-1	-0.793	-0.887	37.246	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	688	GLU	-1	-0.938	-0.967	39.980	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	689	ALA	0	-0.020	0.004	42.605	0.000	0.000	0.000	0.000	0.000	0.000
172	A	690	LEU	0	-0.039	-0.023	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	691	ARG	1	1.026	1.025	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	692	PRO	0	0.007	0.008	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	693	MET	0	-0.079	-0.041	35.376	0.003	0.003	0.000	0.000	0.000	0.000
176	A	694	GLY	0	0.068	0.040	33.929	0.001	0.001	0.000	0.000	0.000	0.000
177	A	695	ARG	1	0.925	0.957	27.608	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	696	ALA	0	-0.007	0.003	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	697	THR	0	-0.022	-0.015	34.269	0.003	0.003	0.000	0.000	0.000	0.000
180	A	698	SER	0	0.056	0.029	36.488	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	699	GLY	0	0.022	0.015	38.437	0.001	0.001	0.000	0.000	0.000	0.000
182	A	700	VAL	0	-0.004	0.000	38.987	0.003	0.003	0.000	0.000	0.000	0.000
183	A	701	GLN	0	-0.035	-0.028	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	702	GLY	0	0.033	0.018	41.314	0.001	0.001	0.000	0.000	0.000	0.000
185	A	703	MET	0	-0.013	0.007	42.289	0.000	0.000	0.000	0.000	0.000	0.000
186	A	704	ARG	1	0.953	0.992	44.655	0.024	0.024	0.000	0.000	0.000	0.000
187	A	705	PHE	0	0.007	-0.022	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	706	ASN	0	-0.031	-0.016	48.436	0.003	0.003	0.000	0.000	0.000	0.000
189	A	707	ILE	0	0.054	0.022	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	708	ASP	-1	-0.926	-0.961	48.146	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	709	ASP	-1	-0.780	-0.861	45.506	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	710	ARG	1	0.927	0.962	38.157	0.069	0.069	0.000	0.000	0.000	0.000
193	A	711	LEU	0	-0.040	-0.019	37.123	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	712	LEU	0	-0.098	-0.049	37.756	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	713	SER	0	0.012	-0.001	34.702	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	714	LEU	0	0.006	0.003	32.125	0.007	0.007	0.000	0.000	0.000	0.000
197	A	715	ASN	0	-0.042	-0.022	32.050	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	716	VAL	0	0.050	0.023	31.065	0.007	0.007	0.000	0.000	0.000	0.000
199	A	717	VAL	0	-0.049	-0.024	33.750	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	718	ARG	1	0.965	0.988	31.380	0.112	0.112	0.000	0.000	0.000	0.000
201	A	719	GLU	-1	-0.886	-0.942	35.459	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	720	GLY	0	0.010	0.005	36.459	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	721	THR	0	-0.075	-0.026	34.254	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	722	TYR	0	0.010	-0.015	37.270	0.009	0.009	0.000	0.000	0.000	0.000
205	A	723	LEU	0	0.016	0.021	37.580	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	724	LEU	0	-0.024	-0.018	37.187	0.004	0.004	0.000	0.000	0.000	0.000
207	A	725	VAL	0	-0.035	-0.019	38.875	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	726	ALA	0	0.055	0.009	40.468	0.000	0.000	0.000	0.000	0.000	0.000
209	A	727	THR	0	-0.032	-0.020	42.257	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	728	SER	0	0.056	0.030	43.810	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	729	GLY	0	0.009	0.015	44.855	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	730	GLY	0	0.032	0.004	44.001	0.000	0.000	0.000	0.000	0.000	0.000
213	A	731	TYR	0	-0.079	-0.030	45.075	0.000	0.000	0.000	0.000	0.000	0.000
214	A	732	ALA	0	0.044	0.020	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	733	LYS	1	0.800	0.914	43.270	0.063	0.063	0.000	0.000	0.000	0.000
216	A	734	ARG	1	0.844	0.927	39.536	0.084	0.084	0.000	0.000	0.000	0.000
217	A	735	THR	0	-0.042	-0.022	42.407	0.003	0.003	0.000	0.000	0.000	0.000
218	A	736	ALA	0	0.069	0.047	42.155	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	737	ILE	0	0.050	0.008	39.088	0.004	0.004	0.000	0.000	0.000	0.000
220	A	738	GLU	-1	-0.905	-0.951	41.792	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	739	GLU	-1	-0.897	-0.957	44.808	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	740	TYR	0	-0.085	-0.059	43.497	0.001	0.001	0.000	0.000	0.000	0.000
223	A	741	PRO	0	0.011	0.007	45.531	0.000	0.000	0.000	0.000	0.000	0.000
224	A	742	VAL	0	0.042	0.021	44.260	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	743	GLN	0	-0.031	-0.026	46.131	0.001	0.001	0.000	0.000	0.000	0.000
226	A	744	GLY	0	0.030	0.015	46.203	0.000	0.000	0.000	0.000	0.000	0.000
227	A	745	ARG	1	0.861	0.915	41.625	0.021	0.021	0.000	0.000	0.000	0.000
228	A	746	GLY	0	-0.013	0.001	44.963	0.002	0.002	0.000	0.000	0.000	0.000
229	A	747	GLY	0	-0.010	0.002	46.479	0.001	0.001	0.000	0.000	0.000	0.000
230	A	748	LYS	1	0.946	0.952	47.633	0.027	0.027	0.000	0.000	0.000	0.000
231	A	749	GLY	0	0.037	0.042	47.514	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	750	VAL	0	-0.041	-0.023	47.883	0.002	0.002	0.000	0.000	0.000	0.000
233	A	751	LEU	0	0.000	0.002	48.062	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	752	THR	0	0.019	0.016	43.827	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	753	VAL	0	0.009	0.009	46.456	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	754	MET	0	-0.007	0.016	48.711	0.003	0.003	0.000	0.000	0.000	0.000
237	A	755	TYR	0	0.025	-0.010	50.190	0.000	0.000	0.000	0.000	0.000	0.000
238	A	756	ASP	-1	-0.879	-0.959	52.250	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	757	ARG	1	0.968	0.988	52.727	0.037	0.037	0.000	0.000	0.000	0.000
240	A	758	ARG	1	0.970	0.992	52.947	0.040	0.040	0.000	0.000	0.000	0.000
241	A	759	ARG	1	0.893	0.955	50.186	0.047	0.047	0.000	0.000	0.000	0.000
242	A	760	GLY	0	0.052	0.049	48.396	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	761	ARG	1	0.900	0.948	45.984	0.047	0.047	0.000	0.000	0.000	0.000
244	A	762	LEU	0	-0.007	-0.008	42.281	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	763	VAL	0	-0.036	-0.020	39.740	0.002	0.002	0.000	0.000	0.000	0.000
246	A	764	GLY	0	0.013	0.001	37.631	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	765	ALA	0	-0.019	-0.019	36.997	0.005	0.005	0.000	0.000	0.000	0.000
248	A	766	LEU	0	0.000	0.019	32.274	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	767	ILE	0	0.013	0.006	33.263	0.004	0.004	0.000	0.000	0.000	0.000
250	A	768	VAL	0	-0.072	-0.033	32.947	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	769	ASP	-1	-0.776	-0.904	31.737	-0.110	-0.110	0.000	0.000	0.000	0.000
252	A	770	ASP	-1	-0.869	-0.955	34.768	-0.088	-0.088	0.000	0.000	0.000	0.000
253	A	771	ASP	-1	-0.942	-0.980	32.057	-0.125	-0.125	0.000	0.000	0.000	0.000
254	A	772	SER	0	-0.010	0.015	31.042	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	773	GLU	-1	-0.842	-0.922	29.607	-0.135	-0.135	0.000	0.000	0.000	0.000
256	A	774	LEU	0	-0.052	-0.036	30.787	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	775	TYR	0	0.028	0.015	27.145	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	776	ALA	0	0.018	0.011	33.287	0.004	0.004	0.000	0.000	0.000	0.000
259	A	777	VAL	0	-0.010	-0.005	33.570	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	778	THR	0	-0.042	-0.026	36.432	0.008	0.008	0.000	0.000	0.000	0.000
261	A	779	SER	0	-0.042	-0.017	39.318	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	780	GLY	0	0.005	-0.022	41.492	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	781	GLY	0	0.020	0.017	41.020	0.001	0.001	0.000	0.000	0.000	0.000
264	A	782	GLY	0	-0.032	-0.003	36.951	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	783	VAL	0	-0.018	-0.006	31.557	0.003	0.003	0.000	0.000	0.000	0.000
266	A	784	ILE	0	0.026	0.019	34.914	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	785	ARG	1	0.945	0.964	28.129	0.173	0.173	0.000	0.000	0.000	0.000
268	A	786	THR	0	-0.057	-0.029	34.504	0.011	0.011	0.000	0.000	0.000	0.000
269	A	787	ALA	0	0.091	0.065	34.523	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	788	ALA	0	0.053	0.011	35.227	0.008	0.008	0.000	0.000	0.000	0.000
271	A	789	ARG	1	0.885	0.946	33.694	0.128	0.128	0.000	0.000	0.000	0.000
272	A	790	GLN	0	-0.020	-0.012	38.124	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	791	VAL	0	-0.028	0.009	39.665	0.005	0.005	0.000	0.000	0.000	0.000
274	A	792	ARG	1	0.966	0.983	42.072	0.060	0.060	0.000	0.000	0.000	0.000
275	A	793	LYS	1	0.930	0.980	42.016	0.074	0.074	0.000	0.000	0.000	0.000
276	A	794	ALA	0	-0.046	-0.030	45.350	0.003	0.003	0.000	0.000	0.000	0.000
277	A	795	GLY	0	0.114	0.066	47.242	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	796	ARG	1	0.908	0.974	46.964	0.043	0.043	0.000	0.000	0.000	0.000
279	A	797	GLN	0	-0.025	-0.016	48.448	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	798	THR	0	-0.022	-0.024	49.412	0.001	0.001	0.000	0.000	0.000	0.000
281	A	799	LYS	1	0.930	0.952	49.950	0.044	0.044	0.000	0.000	0.000	0.000
282	A	800	GLY	0	0.026	0.030	47.645	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	801	VAL	0	-0.035	-0.039	47.021	0.003	0.003	0.000	0.000	0.000	0.000
284	A	802	ARG	1	0.864	0.924	46.411	0.064	0.064	0.000	0.000	0.000	0.000
285	A	803	LEU	0	0.010	0.004	40.590	0.000	0.000	0.000	0.000	0.000	0.000
286	A	804	MET	0	0.019	0.002	44.520	0.001	0.001	0.000	0.000	0.000	0.000
287	A	805	ASN	0	-0.012	-0.007	39.179	0.005	0.005	0.000	0.000	0.000	0.000
288	A	806	LEU	0	-0.037	0.014	42.662	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	807	GLY	0	0.078	0.048	44.268	0.003	0.003	0.000	0.000	0.000	0.000
290	A	808	GLU	-1	-0.907	-0.957	46.623	-0.058	-0.058	0.000	0.000	0.000	0.000
291	A	809	GLY	0	-0.024	-0.012	49.858	0.000	0.000	0.000	0.000	0.000	0.000
292	A	810	ASP	-1	-0.807	-0.878	43.623	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	811	THR	0	-0.088	-0.058	44.928	0.001	0.001	0.000	0.000	0.000	0.000
294	A	812	LEU	0	-0.036	-0.022	39.511	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	813	LEU	0	-0.005	-0.013	38.080	0.004	0.004	0.000	0.000	0.000	0.000
296	A	814	ALA	0	0.012	-0.001	35.160	0.001	0.001	0.000	0.000	0.000	0.000
297	A	815	ILE	0	-0.044	-0.009	35.523	0.000	0.000	0.000	0.000	0.000	0.000
298	A	816	ALA	0	0.049	0.035	30.065	0.000	0.000	0.000	0.000	0.000	0.000
299	A	817	ARG	1	0.949	0.968	25.284	0.181	0.181	0.000	0.000	0.000	0.000
300	A	818	ASN	0	-0.028	-0.020	26.296	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	819	ALA	0	-0.055	-0.038	23.349	0.006	0.006	0.000	0.000	0.000	0.000
302	A	820	GLU	-1	-0.946	-0.957	21.404	-0.285	-0.285	0.000	0.000	0.000	0.000

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