FMO DATABASE

FMODB ID: 1NZ3Z

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	OptHSide
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	-4228679.423278
FMO2-HF: Nuclear repulsion	4114042.907009
FMO2-HF: Total energy	-114636.516269
FMO2-MP2: Total energy	-114974.180417

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.
-3.961	-0.716	0.727	-1.388	-2.583	-0.003

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 : 0.015 / 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	-0.839	-0.914	2.635	-5.087	-2.521	0.730	-1.224	-2.072	-0.003
4	A	515	ASP	-1	-0.867	-0.913	5.266	-0.546	-0.505	-0.001	-0.003	-0.036	0.000
5	A	516	VAL	0	-0.066	-0.052	7.216	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	517	VAL	0	0.014	0.012	9.975	0.147	0.147	0.000	0.000	0.000	0.000
7	A	518	VAL	0	-0.007	-0.010	12.233	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	519	THR	0	-0.031	-0.022	14.200	0.071	0.071	0.000	0.000	0.000	0.000
9	A	520	ILE	0	-0.008	-0.010	17.367	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	521	THR	0	-0.036	-0.022	19.922	0.013	0.013	0.000	0.000	0.000	0.000
11	A	522	GLU	-1	-0.856	-0.943	23.065	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	523	THR	0	-0.055	-0.034	25.787	0.004	0.004	0.000	0.000	0.000	0.000
13	A	524	GLY	0	0.022	0.008	23.410	0.009	0.009	0.000	0.000	0.000	0.000
14	A	525	TYR	0	-0.091	-0.046	20.570	0.002	0.002	0.000	0.000	0.000	0.000
15	A	526	ALA	0	0.069	0.031	16.383	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	527	LYS	1	0.840	0.932	13.754	0.404	0.404	0.000	0.000	0.000	0.000
17	A	528	ARG	1	0.871	0.953	5.502	1.880	1.880	0.000	0.000	0.000	0.000
18	A	529	THR	0	-0.019	-0.027	10.385	0.004	0.004	0.000	0.000	0.000	0.000
19	A	530	LYS	1	0.871	0.926	4.526	2.260	2.301	-0.001	-0.002	-0.037	0.000
20	A	531	THR	0	0.049	0.011	9.174	0.136	0.136	0.000	0.000	0.000	0.000
21	A	532	ASP	-1	-0.904	-0.951	11.195	-0.459	-0.459	0.000	0.000	0.000	0.000
22	A	533	LEU	0	-0.018	-0.006	10.046	0.067	0.067	0.000	0.000	0.000	0.000
23	A	534	TYR	0	0.009	0.002	13.245	0.087	0.087	0.000	0.000	0.000	0.000
24	A	535	ARG	1	0.945	0.961	15.147	0.381	0.381	0.000	0.000	0.000	0.000
25	A	536	SER	0	-0.041	-0.009	16.327	0.037	0.037	0.000	0.000	0.000	0.000
26	A	537	GLN	0	0.018	0.020	13.990	0.022	0.022	0.000	0.000	0.000	0.000
27	A	538	LYS	1	0.997	0.997	19.150	0.197	0.197	0.000	0.000	0.000	0.000
28	A	546	GLY	0	0.018	-0.007	34.532	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	547	ALA	0	-0.036	-0.004	33.075	0.005	0.005	0.000	0.000	0.000	0.000
30	A	548	GLY	0	0.034	0.015	33.700	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	549	LEU	0	-0.048	-0.018	29.852	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	550	LYS	1	0.870	0.918	26.691	0.174	0.174	0.000	0.000	0.000	0.000
33	A	551	GLN	0	0.074	0.008	29.648	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	552	ASP	-1	-0.830	-0.876	25.338	-0.172	-0.172	0.000	0.000	0.000	0.000
35	A	553	ASP	-1	-0.842	-0.925	24.682	-0.184	-0.184	0.000	0.000	0.000	0.000
36	A	554	ILE	0	-0.046	-0.007	25.823	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	555	VAL	0	0.006	0.007	20.938	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	556	ALA	0	0.062	0.046	23.591	0.010	0.010	0.000	0.000	0.000	0.000
39	A	557	HIS	0	-0.042	-0.032	20.771	0.005	0.005	0.000	0.000	0.000	0.000
40	A	558	PHE	0	0.029	0.009	18.263	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	559	PHE	0	-0.012	-0.008	15.947	0.037	0.037	0.000	0.000	0.000	0.000
42	A	560	VAL	0	0.024	0.027	14.575	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	561	CYS	0	-0.082	-0.044	11.696	0.067	0.067	0.000	0.000	0.000	0.000
44	A	562	SER	0	0.069	0.046	8.625	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	563	THR	0	0.039	0.001	4.322	-0.158	-0.064	-0.001	-0.024	-0.070	0.000
46	A	564	HIS	0	-0.001	-0.001	3.786	-1.280	-0.777	0.000	-0.135	-0.368	0.000
47	A	565	ASP	-1	-0.758	-0.851	8.522	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	566	LEU	0	-0.045	-0.024	11.549	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	567	ILE	0	0.009	0.007	13.100	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	568	LEU	0	-0.039	-0.014	16.183	0.028	0.028	0.000	0.000	0.000	0.000
51	A	569	PHE	0	0.058	0.009	16.278	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	570	PHE	0	0.033	0.001	21.493	0.021	0.021	0.000	0.000	0.000	0.000
53	A	571	THR	0	0.005	-0.026	25.039	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	572	THR	0	0.070	0.029	27.300	0.006	0.006	0.000	0.000	0.000	0.000
55	A	573	GLN	0	0.015	0.021	30.100	0.010	0.010	0.000	0.000	0.000	0.000
56	A	574	GLY	0	0.009	0.011	30.532	0.006	0.006	0.000	0.000	0.000	0.000
57	A	575	ARG	1	0.833	0.899	26.416	0.033	0.033	0.000	0.000	0.000	0.000
58	A	576	VAL	0	-0.016	-0.007	21.983	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	577	TYR	0	-0.041	-0.039	19.896	0.020	0.020	0.000	0.000	0.000	0.000
60	A	578	ARG	1	0.875	0.934	16.652	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	579	ALA	0	0.023	0.017	13.462	0.019	0.019	0.000	0.000	0.000	0.000
62	A	580	LYS	1	0.895	0.948	9.067	-0.155	-0.155	0.000	0.000	0.000	0.000
63	A	581	ALA	0	0.041	0.013	9.564	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	582	TYR	0	-0.043	-0.039	5.162	0.037	0.037	0.000	0.000	0.000	0.000
65	A	583	ASP	-1	-0.854	-0.916	7.034	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	584	LEU	0	-0.040	-0.012	10.032	0.080	0.080	0.000	0.000	0.000	0.000
67	A	585	PRO	0	0.011	0.003	9.925	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	586	GLU	-1	-0.856	-0.925	6.331	-1.898	-1.898	0.000	0.000	0.000	0.000
69	A	587	ALA	0	-0.021	-0.015	10.037	0.121	0.121	0.000	0.000	0.000	0.000
70	A	588	SER	0	0.026	0.021	13.124	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	589	ARG	1	0.948	0.963	15.234	0.330	0.330	0.000	0.000	0.000	0.000
72	A	590	THR	0	-0.027	-0.022	17.336	0.014	0.014	0.000	0.000	0.000	0.000
73	A	591	ALA	0	-0.002	0.026	17.176	0.033	0.033	0.000	0.000	0.000	0.000
74	A	592	ARG	1	0.929	0.958	18.941	0.169	0.169	0.000	0.000	0.000	0.000
75	A	593	GLY	0	0.017	0.020	16.995	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	594	GLN	0	0.003	-0.002	16.052	0.005	0.005	0.000	0.000	0.000	0.000
77	A	595	HIS	0	-0.046	-0.014	18.595	0.003	0.003	0.000	0.000	0.000	0.000
78	A	596	VAL	0	0.050	0.015	18.335	0.005	0.005	0.000	0.000	0.000	0.000
79	A	597	ALA	0	0.042	0.026	20.021	0.011	0.011	0.000	0.000	0.000	0.000
80	A	598	ASN	0	-0.016	-0.011	21.565	0.020	0.020	0.000	0.000	0.000	0.000
81	A	599	LEU	0	-0.065	-0.032	14.105	0.013	0.013	0.000	0.000	0.000	0.000
82	A	600	LEU	0	-0.028	-0.018	15.656	0.015	0.015	0.000	0.000	0.000	0.000
83	A	601	ALA	0	-0.036	-0.008	19.096	0.022	0.022	0.000	0.000	0.000	0.000
84	A	602	PHE	0	-0.044	-0.021	21.279	0.008	0.008	0.000	0.000	0.000	0.000
85	A	603	GLN	0	-0.020	-0.007	24.777	0.007	0.007	0.000	0.000	0.000	0.000
86	A	604	PRO	0	0.054	0.006	28.387	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	605	GLU	-1	-0.808	-0.888	30.906	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	606	GLU	-1	-0.779	-0.809	27.011	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	607	ARG	1	0.853	0.901	27.250	0.063	0.063	0.000	0.000	0.000	0.000
90	A	608	ILE	0	0.010	-0.005	22.149	0.007	0.007	0.000	0.000	0.000	0.000
91	A	609	ALA	0	-0.024	-0.003	25.936	0.002	0.002	0.000	0.000	0.000	0.000
92	A	610	GLN	0	0.007	0.007	25.716	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	611	VAL	0	-0.017	-0.010	19.455	0.001	0.001	0.000	0.000	0.000	0.000
94	A	612	ILE	0	-0.038	-0.012	21.197	0.000	0.000	0.000	0.000	0.000	0.000
95	A	613	GLN	0	-0.024	-0.002	15.851	0.014	0.014	0.000	0.000	0.000	0.000
96	A	614	ILE	0	-0.040	-0.012	17.179	0.018	0.018	0.000	0.000	0.000	0.000
97	A	615	ARG	1	0.890	0.935	14.709	0.128	0.128	0.000	0.000	0.000	0.000
98	A	616	GLY	0	-0.009	-0.026	16.012	0.039	0.039	0.000	0.000	0.000	0.000
99	A	617	TYR	0	0.028	0.011	18.178	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	618	THR	0	0.022	0.005	21.903	0.003	0.003	0.000	0.000	0.000	0.000
101	A	619	ASP	-1	-0.837	-0.901	20.246	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	620	ALA	0	-0.007	-0.003	23.460	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	621	PRO	0	-0.008	-0.003	26.818	0.007	0.007	0.000	0.000	0.000	0.000
104	A	622	TYR	0	-0.081	-0.078	29.627	0.008	0.008	0.000	0.000	0.000	0.000
105	A	623	LEU	0	0.025	0.032	25.836	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	624	VAL	0	-0.024	-0.024	29.015	0.007	0.007	0.000	0.000	0.000	0.000
107	A	625	LEU	0	-0.019	0.000	28.741	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	626	ALA	0	0.021	-0.002	32.400	0.005	0.005	0.000	0.000	0.000	0.000
109	A	627	THR	0	-0.043	-0.042	34.336	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	628	ARG	1	0.944	0.969	36.758	0.046	0.046	0.000	0.000	0.000	0.000
111	A	629	ASN	0	-0.033	-0.028	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	630	GLY	0	-0.006	0.005	40.354	0.002	0.002	0.000	0.000	0.000	0.000
113	A	631	LEU	0	-0.043	-0.004	39.197	0.002	0.002	0.000	0.000	0.000	0.000
114	A	632	VAL	0	0.021	0.000	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	633	LYS	1	0.789	0.887	32.576	0.011	0.011	0.000	0.000	0.000	0.000
116	A	634	LYS	1	0.797	0.907	33.594	0.007	0.007	0.000	0.000	0.000	0.000
117	A	635	SER	0	-0.027	-0.025	30.660	0.003	0.003	0.000	0.000	0.000	0.000
118	A	636	LYS	1	0.896	0.934	30.280	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	637	LEU	0	0.018	0.028	23.119	0.002	0.002	0.000	0.000	0.000	0.000
120	A	638	THR	0	0.091	0.023	24.947	0.001	0.001	0.000	0.000	0.000	0.000
121	A	639	ASP	-1	-0.878	-0.914	25.893	0.036	0.036	0.000	0.000	0.000	0.000
122	A	640	PHE	0	-0.053	-0.045	23.582	0.000	0.000	0.000	0.000	0.000	0.000
123	A	641	ASP	-1	-0.889	-0.925	20.355	0.114	0.114	0.000	0.000	0.000	0.000
124	A	642	SER	0	-0.003	-0.016	21.508	0.011	0.011	0.000	0.000	0.000	0.000
125	A	643	ASN	0	0.004	-0.006	15.678	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	644	ARG	1	0.916	0.972	19.708	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	645	SER	0	-0.028	-0.022	22.221	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	646	GLY	0	0.090	0.062	20.246	0.006	0.006	0.000	0.000	0.000	0.000
129	A	647	GLY	0	0.003	0.008	21.332	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	648	ILE	0	-0.066	-0.029	23.541	0.011	0.011	0.000	0.000	0.000	0.000
131	A	649	VAL	0	0.013	0.007	25.894	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	650	ALA	0	0.014	0.004	27.628	0.006	0.006	0.000	0.000	0.000	0.000
133	A	651	VAL	0	-0.005	-0.008	29.518	0.001	0.001	0.000	0.000	0.000	0.000
134	A	652	ASN	0	-0.020	0.010	33.244	0.000	0.000	0.000	0.000	0.000	0.000
135	A	653	LEU	0	0.000	0.002	33.714	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	654	ARG	1	0.946	0.966	37.485	0.017	0.017	0.000	0.000	0.000	0.000
137	A	655	ASP	-1	-0.888	-0.949	39.566	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	656	ASN	0	0.012	0.012	40.395	0.000	0.000	0.000	0.000	0.000	0.000
139	A	657	ASP	-1	-0.823	-0.905	38.827	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	658	GLU	-1	-0.870	-0.926	33.932	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	659	LEU	0	-0.053	-0.022	29.130	0.002	0.002	0.000	0.000	0.000	0.000
142	A	660	VAL	0	-0.025	-0.029	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	661	GLY	0	-0.003	0.011	30.842	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	662	ALA	0	-0.002	-0.017	27.326	0.007	0.007	0.000	0.000	0.000	0.000
145	A	663	VAL	0	-0.005	0.003	28.033	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	664	LEU	0	0.031	0.019	23.158	0.009	0.009	0.000	0.000	0.000	0.000
147	A	665	CYS	0	-0.051	-0.024	27.826	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	666	SER	0	0.001	-0.030	30.816	0.008	0.008	0.000	0.000	0.000	0.000
149	A	667	ALA	0	0.005	-0.012	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	668	GLY	0	0.000	0.007	36.127	0.001	0.001	0.000	0.000	0.000	0.000
151	A	669	ASP	-1	-0.813	-0.869	33.633	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	670	ASP	-1	-0.730	-0.836	36.707	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	671	LEU	0	-0.056	-0.030	34.282	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	672	LEU	0	-0.001	-0.005	37.117	0.003	0.003	0.000	0.000	0.000	0.000
155	A	673	LEU	0	-0.011	-0.006	37.507	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	674	VAL	0	0.030	0.002	39.230	0.002	0.002	0.000	0.000	0.000	0.000
157	A	675	SER	0	-0.010	-0.029	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	676	ALA	0	0.060	0.019	42.263	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	677	ASN	0	-0.090	-0.058	43.479	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	678	GLY	0	-0.011	-0.002	45.476	0.001	0.001	0.000	0.000	0.000	0.000
161	A	679	GLN	0	-0.037	-0.014	46.162	0.001	0.001	0.000	0.000	0.000	0.000
162	A	680	SER	0	-0.015	-0.016	43.588	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	681	ILE	0	0.003	0.001	42.957	0.003	0.003	0.000	0.000	0.000	0.000
164	A	682	ARG	1	0.870	0.945	41.452	0.035	0.035	0.000	0.000	0.000	0.000
165	A	683	PHE	0	0.001	-0.002	39.186	0.002	0.002	0.000	0.000	0.000	0.000
166	A	684	SER	0	0.068	0.017	40.732	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	685	ALA	0	-0.072	-0.035	37.084	0.003	0.003	0.000	0.000	0.000	0.000
168	A	686	THR	0	0.068	0.019	38.070	0.001	0.001	0.000	0.000	0.000	0.000
169	A	687	ASP	-1	-0.786	-0.882	37.313	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	688	GLU	-1	-0.893	-0.921	40.079	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	689	ALA	0	-0.013	0.010	42.668	0.000	0.000	0.000	0.000	0.000	0.000
172	A	690	LEU	0	-0.041	-0.023	36.868	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	691	ARG	1	1.028	1.022	38.865	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	692	PRO	0	0.010	0.012	34.818	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	693	MET	0	-0.067	-0.031	35.457	0.002	0.002	0.000	0.000	0.000	0.000
176	A	694	GLY	0	0.055	0.039	34.025	0.001	0.001	0.000	0.000	0.000	0.000
177	A	695	ARG	1	0.888	0.930	27.690	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	696	ALA	0	0.005	0.008	32.117	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	697	THR	0	-0.016	-0.017	34.347	0.002	0.002	0.000	0.000	0.000	0.000
180	A	698	SER	0	0.049	0.029	36.563	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	699	GLY	0	0.022	0.013	38.514	0.001	0.001	0.000	0.000	0.000	0.000
182	A	700	VAL	0	0.003	0.005	39.061	0.002	0.002	0.000	0.000	0.000	0.000
183	A	701	GLN	0	-0.031	-0.030	41.480	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	702	GLY	0	0.027	0.015	41.382	0.001	0.001	0.000	0.000	0.000	0.000
185	A	703	MET	0	-0.035	-0.003	42.360	0.000	0.000	0.000	0.000	0.000	0.000
186	A	704	ARG	1	0.963	1.002	44.719	0.018	0.018	0.000	0.000	0.000	0.000
187	A	705	PHE	0	0.005	-0.021	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	706	ASN	0	-0.045	-0.023	48.489	0.003	0.003	0.000	0.000	0.000	0.000
189	A	707	ILE	0	0.069	0.028	48.514	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	708	ASP	-1	-0.871	-0.938	48.184	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	709	ASP	-1	-0.794	-0.862	45.423	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	710	ARG	1	0.946	0.971	38.429	0.055	0.055	0.000	0.000	0.000	0.000
193	A	711	LEU	0	-0.035	-0.017	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	712	LEU	0	-0.099	-0.045	37.804	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	713	SER	0	0.005	-0.013	34.808	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	714	LEU	0	-0.006	-0.002	32.141	0.006	0.006	0.000	0.000	0.000	0.000
197	A	715	ASN	0	-0.045	-0.023	31.990	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	716	VAL	0	0.050	0.024	31.160	0.006	0.006	0.000	0.000	0.000	0.000
199	A	717	VAL	0	-0.048	-0.023	33.821	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	718	ARG	1	0.893	0.941	30.852	0.091	0.091	0.000	0.000	0.000	0.000
201	A	719	GLU	-1	-0.867	-0.937	35.449	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	720	GLY	0	0.011	0.007	36.460	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	721	THR	0	-0.078	-0.027	34.302	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	722	TYR	0	-0.005	-0.029	37.258	0.007	0.007	0.000	0.000	0.000	0.000
205	A	723	LEU	0	0.014	0.026	37.563	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	724	LEU	0	-0.026	-0.019	37.050	0.003	0.003	0.000	0.000	0.000	0.000
207	A	725	VAL	0	-0.035	-0.017	38.846	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	726	ALA	0	0.056	0.010	40.382	0.000	0.000	0.000	0.000	0.000	0.000
209	A	727	THR	0	-0.037	-0.026	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	728	SER	0	0.060	0.027	43.766	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	729	GLY	0	0.007	0.016	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	730	GLY	0	0.033	0.001	43.966	0.000	0.000	0.000	0.000	0.000	0.000
213	A	731	TYR	0	-0.071	-0.028	45.043	0.000	0.000	0.000	0.000	0.000	0.000
214	A	732	ALA	0	0.043	0.018	41.950	0.000	0.000	0.000	0.000	0.000	0.000
215	A	733	LYS	1	0.792	0.904	43.254	0.051	0.051	0.000	0.000	0.000	0.000
216	A	734	ARG	1	0.832	0.921	39.286	0.070	0.070	0.000	0.000	0.000	0.000
217	A	735	THR	0	-0.040	-0.017	42.380	0.002	0.002	0.000	0.000	0.000	0.000
218	A	736	ALA	0	0.064	0.042	42.139	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	737	ILE	0	0.056	0.012	38.954	0.003	0.003	0.000	0.000	0.000	0.000
220	A	738	GLU	-1	-0.892	-0.948	41.779	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	739	GLU	-1	-0.827	-0.912	44.798	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	740	TYR	0	-0.098	-0.055	43.551	0.001	0.001	0.000	0.000	0.000	0.000
223	A	741	PRO	0	0.005	0.006	45.597	0.000	0.000	0.000	0.000	0.000	0.000
224	A	742	VAL	0	0.036	0.018	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	743	GLN	0	-0.036	-0.028	46.205	0.001	0.001	0.000	0.000	0.000	0.000
226	A	744	GLY	0	0.033	0.015	46.282	0.000	0.000	0.000	0.000	0.000	0.000
227	A	745	ARG	1	0.834	0.899	41.515	0.013	0.013	0.000	0.000	0.000	0.000
228	A	746	GLY	0	-0.008	0.004	45.047	0.002	0.002	0.000	0.000	0.000	0.000
229	A	747	GLY	0	-0.004	0.005	46.552	0.001	0.001	0.000	0.000	0.000	0.000
230	A	748	LYS	1	0.934	0.950	47.698	0.023	0.023	0.000	0.000	0.000	0.000
231	A	749	GLY	0	0.035	0.048	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	750	VAL	0	-0.028	-0.016	47.941	0.002	0.002	0.000	0.000	0.000	0.000
233	A	751	LEU	0	-0.009	-0.001	48.115	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	752	THR	0	0.015	0.011	43.868	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	753	VAL	0	0.014	0.007	46.426	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	754	MET	0	-0.013	0.011	48.678	0.002	0.002	0.000	0.000	0.000	0.000
237	A	755	TYR	0	0.035	-0.002	50.307	0.000	0.000	0.000	0.000	0.000	0.000
238	A	756	ASP	-1	-0.822	-0.915	52.210	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	757	ARG	1	0.980	0.988	52.685	0.030	0.030	0.000	0.000	0.000	0.000
240	A	758	ARG	1	0.978	0.993	52.900	0.033	0.033	0.000	0.000	0.000	0.000
241	A	759	ARG	1	0.820	0.912	50.094	0.039	0.039	0.000	0.000	0.000	0.000
242	A	760	GLY	0	0.047	0.052	48.349	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	761	ARG	1	0.828	0.914	46.091	0.038	0.038	0.000	0.000	0.000	0.000
244	A	762	LEU	0	0.000	-0.001	42.283	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	763	VAL	0	-0.034	-0.020	39.837	0.001	0.001	0.000	0.000	0.000	0.000
246	A	764	GLY	0	0.012	0.001	37.600	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	765	ALA	0	-0.019	-0.018	36.963	0.004	0.004	0.000	0.000	0.000	0.000
248	A	766	LEU	0	-0.004	0.018	32.409	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	767	ILE	0	0.017	0.010	33.298	0.004	0.004	0.000	0.000	0.000	0.000
250	A	768	VAL	0	-0.051	-0.020	32.929	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	769	ASP	-1	-0.725	-0.868	32.003	-0.089	-0.089	0.000	0.000	0.000	0.000
252	A	770	ASP	-1	-0.787	-0.897	34.768	-0.071	-0.071	0.000	0.000	0.000	0.000
253	A	771	ASP	-1	-0.947	-0.970	32.098	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	772	SER	0	0.023	0.022	31.041	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	773	GLU	-1	-0.777	-0.869	29.587	-0.110	-0.110	0.000	0.000	0.000	0.000
256	A	774	LEU	0	-0.049	-0.032	30.774	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	775	TYR	0	-0.018	-0.015	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	776	ALA	0	0.020	0.016	33.262	0.004	0.004	0.000	0.000	0.000	0.000
259	A	777	VAL	0	-0.003	-0.007	33.602	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	778	THR	0	-0.030	-0.030	36.392	0.006	0.006	0.000	0.000	0.000	0.000
261	A	779	SER	0	-0.017	-0.011	39.273	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	780	GLY	0	-0.039	-0.040	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	781	GLY	0	0.026	0.024	40.985	0.001	0.001	0.000	0.000	0.000	0.000
264	A	782	GLY	0	-0.020	0.006	36.914	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	783	VAL	0	-0.028	-0.002	31.516	0.003	0.003	0.000	0.000	0.000	0.000
266	A	784	ILE	0	0.028	0.019	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	785	ARG	1	0.957	0.977	28.026	0.149	0.149	0.000	0.000	0.000	0.000
268	A	786	THR	0	-0.071	-0.040	34.498	0.009	0.009	0.000	0.000	0.000	0.000
269	A	787	ALA	0	0.098	0.068	34.513	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	788	ALA	0	0.045	0.007	35.222	0.006	0.006	0.000	0.000	0.000	0.000
271	A	789	ARG	1	0.808	0.884	33.357	0.109	0.109	0.000	0.000	0.000	0.000
272	A	790	GLN	0	-0.013	-0.006	38.244	0.000	0.000	0.000	0.000	0.000	0.000
273	A	791	VAL	0	-0.035	0.009	39.660	0.004	0.004	0.000	0.000	0.000	0.000
274	A	792	ARG	1	0.948	0.974	42.063	0.050	0.050	0.000	0.000	0.000	0.000
275	A	793	LYS	1	0.879	0.938	41.397	0.062	0.062	0.000	0.000	0.000	0.000
276	A	794	ALA	0	-0.049	-0.035	45.343	0.002	0.002	0.000	0.000	0.000	0.000
277	A	795	GLY	0	0.098	0.064	47.229	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	796	ARG	1	0.848	0.919	46.724	0.033	0.033	0.000	0.000	0.000	0.000
279	A	797	GLN	0	-0.002	0.002	48.426	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	798	THR	0	-0.007	-0.011	49.286	0.001	0.001	0.000	0.000	0.000	0.000
281	A	799	LYS	1	0.926	0.952	49.922	0.036	0.036	0.000	0.000	0.000	0.000
282	A	800	GLY	0	0.033	0.030	47.620	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	801	VAL	0	-0.040	-0.041	47.000	0.003	0.003	0.000	0.000	0.000	0.000
284	A	802	ARG	1	0.845	0.925	46.390	0.053	0.053	0.000	0.000	0.000	0.000
285	A	803	LEU	0	0.007	0.006	40.533	0.000	0.000	0.000	0.000	0.000	0.000
286	A	804	MET	0	0.018	-0.002	44.500	0.000	0.000	0.000	0.000	0.000	0.000
287	A	805	ASN	0	-0.022	-0.014	39.405	0.004	0.004	0.000	0.000	0.000	0.000
288	A	806	LEU	0	-0.027	0.016	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	807	GLY	0	0.077	0.044	44.243	0.003	0.003	0.000	0.000	0.000	0.000
290	A	808	GLU	-1	-0.885	-0.947	46.595	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	809	GLY	0	-0.032	-0.013	49.824	0.000	0.000	0.000	0.000	0.000	0.000
292	A	810	ASP	-1	-0.819	-0.887	43.527	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	811	THR	0	-0.074	-0.052	44.851	0.002	0.002	0.000	0.000	0.000	0.000
294	A	812	LEU	0	-0.056	-0.031	39.064	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	813	LEU	0	-0.006	-0.011	38.120	0.003	0.003	0.000	0.000	0.000	0.000
296	A	814	ALA	0	0.012	-0.001	35.127	0.001	0.001	0.000	0.000	0.000	0.000
297	A	815	ILE	0	-0.041	-0.006	35.477	0.000	0.000	0.000	0.000	0.000	0.000
298	A	816	ALA	0	0.040	0.032	30.052	0.000	0.000	0.000	0.000	0.000	0.000
299	A	817	ARG	1	0.930	0.944	25.288	0.151	0.151	0.000	0.000	0.000	0.000
300	A	818	ASN	0	-0.027	-0.022	26.444	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	819	ALA	0	-0.067	-0.039	23.310	0.005	0.005	0.000	0.000	0.000	0.000
302	A	820	GLU	-1	-0.947	-0.958	21.168	-0.236	-0.236	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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