FMO DATABASE

FMODB ID: 668VZ

Calculation Name: 1ZI0-A-Xray372

Preferred Name: DNA gyrase subunit A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZI0

Chain ID: A

ChEMBL ID: CHEMBL1858

UniProt ID: P0AES4

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3799385.730171
FMO2-HF: Nuclear repulsion	3689674.871492
FMO2-HF: Total energy	-109710.858679
FMO2-MP2: Total energy	-110030.056891

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.
-4.907	-2.015	0.036	-1.133	-1.795	0.003

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 : -0.029 / q_NPA : -0.018

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	-0.913	-0.965	3.821	-3.048	-1.023	-0.021	-0.905	-1.100	0.002
4	A	538	ASP	-1	-0.881	-0.942	6.344	-1.737	-1.737	0.000	0.000	0.000	0.000
5	A	539	VAL	0	-0.065	-0.041	7.464	0.124	0.124	0.000	0.000	0.000	0.000
6	A	540	VAL	0	-0.010	-0.010	10.181	0.164	0.164	0.000	0.000	0.000	0.000
7	A	541	VAL	0	-0.020	-0.020	12.853	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	542	THR	0	-0.024	-0.006	15.202	0.061	0.061	0.000	0.000	0.000	0.000
9	A	543	LEU	0	-0.007	-0.008	18.637	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	544	SER	0	-0.053	-0.049	21.432	0.011	0.011	0.000	0.000	0.000	0.000
11	A	545	HIS	0	0.068	0.028	24.560	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	546	GLN	0	-0.036	-0.023	27.467	0.013	0.013	0.000	0.000	0.000	0.000
13	A	547	GLY	0	0.024	0.022	25.172	0.013	0.013	0.000	0.000	0.000	0.000
14	A	548	TYR	0	-0.078	-0.033	21.847	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	549	VAL	0	0.019	0.005	16.606	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	550	LYS	1	0.869	0.940	15.206	0.499	0.499	0.000	0.000	0.000	0.000
17	A	551	TYR	0	-0.023	-0.045	7.091	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	552	GLN	0	0.019	-0.002	9.950	0.205	0.205	0.000	0.000	0.000	0.000
19	A	553	PRO	0	0.084	0.060	6.577	0.053	0.053	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.018	0.017	9.117	0.339	0.339	0.000	0.000	0.000	0.000
21	A	555	SER	0	-0.042	-0.006	12.182	0.141	0.141	0.000	0.000	0.000	0.000
22	A	576	ASP	-1	-0.854	-0.905	26.153	-0.224	-0.224	0.000	0.000	0.000	0.000
23	A	577	PHE	0	0.005	-0.019	27.746	0.008	0.008	0.000	0.000	0.000	0.000
24	A	578	ILE	0	-0.012	-0.015	22.434	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	579	ASP	-1	-0.858	-0.917	24.723	-0.306	-0.306	0.000	0.000	0.000	0.000
26	A	580	ARG	1	0.885	0.938	22.115	0.436	0.436	0.000	0.000	0.000	0.000
27	A	581	LEU	0	0.003	0.001	18.624	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	582	LEU	0	-0.024	-0.010	17.063	0.017	0.017	0.000	0.000	0.000	0.000
29	A	583	VAL	0	0.017	0.004	13.872	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	584	ALA	0	-0.028	-0.001	12.585	0.081	0.081	0.000	0.000	0.000	0.000
31	A	585	ASN	0	0.091	0.041	7.383	-0.623	-0.623	0.000	0.000	0.000	0.000
32	A	586	THR	0	0.033	-0.002	4.153	-0.298	-0.151	-0.001	-0.024	-0.121	0.000
33	A	587	HIS	0	-0.040	-0.018	3.053	-0.691	0.029	0.058	-0.204	-0.574	0.001
34	A	588	ASP	-1	-0.746	-0.838	7.835	-1.090	-1.090	0.000	0.000	0.000	0.000
35	A	589	HIS	0	-0.093	-0.070	11.053	0.136	0.136	0.000	0.000	0.000	0.000
36	A	590	ILE	0	0.040	0.014	13.746	0.021	0.021	0.000	0.000	0.000	0.000
37	A	591	LEU	0	-0.053	-0.011	16.282	0.057	0.057	0.000	0.000	0.000	0.000
38	A	592	CYS	0	0.011	0.010	19.385	0.004	0.004	0.000	0.000	0.000	0.000
39	A	593	PHE	0	0.033	-0.001	22.138	0.027	0.027	0.000	0.000	0.000	0.000
40	A	594	SER	0	0.001	-0.031	25.863	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	595	SER	0	0.043	0.023	28.552	0.001	0.001	0.000	0.000	0.000	0.000
42	A	596	ARG	1	0.840	0.884	31.420	0.134	0.134	0.000	0.000	0.000	0.000
43	A	597	GLY	0	0.008	0.020	31.381	0.007	0.007	0.000	0.000	0.000	0.000
44	A	598	ARG	1	0.854	0.927	26.910	0.173	0.173	0.000	0.000	0.000	0.000
45	A	599	VAL	0	0.005	0.001	22.676	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	600	TYR	0	-0.012	-0.022	21.148	0.020	0.020	0.000	0.000	0.000	0.000
47	A	601	SER	0	-0.012	-0.004	17.198	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	602	MET	0	-0.031	-0.023	13.988	0.080	0.080	0.000	0.000	0.000	0.000
49	A	603	LYS	1	0.930	0.975	9.198	0.621	0.621	0.000	0.000	0.000	0.000
50	A	604	VAL	0	0.062	0.034	8.782	0.140	0.140	0.000	0.000	0.000	0.000
51	A	605	TYR	0	0.043	0.018	5.482	0.402	0.402	0.000	0.000	0.000	0.000
52	A	606	GLN	0	-0.073	-0.025	7.473	0.275	0.275	0.000	0.000	0.000	0.000
53	A	607	LEU	0	0.000	0.013	10.530	0.202	0.202	0.000	0.000	0.000	0.000
54	A	608	PRO	0	-0.054	-0.033	11.397	0.002	0.002	0.000	0.000	0.000	0.000
55	A	609	GLU	-1	-0.803	-0.878	7.526	-0.978	-0.978	0.000	0.000	0.000	0.000
56	A	610	ALA	0	-0.029	-0.010	11.799	0.130	0.130	0.000	0.000	0.000	0.000
57	A	611	THR	0	0.011	0.012	11.263	0.102	0.102	0.000	0.000	0.000	0.000
58	A	612	ARG	1	0.898	0.945	12.279	0.376	0.376	0.000	0.000	0.000	0.000
59	A	613	GLY	0	0.050	0.041	17.291	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	614	ALA	0	0.007	-0.006	20.669	0.029	0.029	0.000	0.000	0.000	0.000
61	A	615	ARG	1	0.822	0.894	16.590	0.162	0.162	0.000	0.000	0.000	0.000
62	A	616	GLY	0	0.058	0.034	18.106	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	617	ARG	1	0.949	0.972	17.573	0.177	0.177	0.000	0.000	0.000	0.000
64	A	618	PRO	0	0.080	0.034	20.461	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	619	ILE	0	0.060	0.032	19.296	0.005	0.005	0.000	0.000	0.000	0.000
66	A	620	VAL	0	0.035	0.009	21.808	0.000	0.000	0.000	0.000	0.000	0.000
67	A	621	ASN	0	-0.079	-0.043	22.845	0.022	0.022	0.000	0.000	0.000	0.000
68	A	622	LEU	0	-0.071	-0.026	16.824	0.010	0.010	0.000	0.000	0.000	0.000
69	A	623	LEU	0	-0.017	-0.009	19.474	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	624	PRO	0	-0.046	-0.013	22.318	0.014	0.014	0.000	0.000	0.000	0.000
71	A	625	LEU	0	-0.044	-0.020	25.198	0.001	0.001	0.000	0.000	0.000	0.000
72	A	626	GLU	-1	-0.833	-0.896	27.919	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	627	GLN	0	-0.038	-0.040	31.488	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	628	ASP	-1	-0.861	-0.907	33.476	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	629	GLU	-1	-0.807	-0.862	28.965	-0.185	-0.185	0.000	0.000	0.000	0.000
76	A	630	ARG	1	0.871	0.899	29.483	0.155	0.155	0.000	0.000	0.000	0.000
77	A	631	ILE	0	-0.005	-0.019	23.198	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	632	THR	0	-0.034	-0.018	27.348	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	633	ALA	0	0.004	0.012	26.268	0.001	0.001	0.000	0.000	0.000	0.000
80	A	634	ILE	0	-0.009	-0.009	19.831	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	635	LEU	0	0.006	-0.002	21.226	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	636	PRO	0	0.034	0.015	16.635	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	637	VAL	0	-0.028	-0.010	16.285	0.067	0.067	0.000	0.000	0.000	0.000
84	A	638	THR	0	0.008	0.008	13.388	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	639	GLU	-1	-0.864	-0.929	14.157	-0.703	-0.703	0.000	0.000	0.000	0.000
86	A	640	PHE	0	-0.131	-0.076	15.781	0.059	0.059	0.000	0.000	0.000	0.000
87	A	641	GLU	-1	-0.937	-0.976	19.627	-0.414	-0.414	0.000	0.000	0.000	0.000
88	A	642	GLU	-1	-0.908	-0.965	22.023	-0.230	-0.230	0.000	0.000	0.000	0.000
89	A	643	GLY	0	-0.046	-0.014	25.423	0.019	0.019	0.000	0.000	0.000	0.000
90	A	644	VAL	0	-0.002	0.012	24.252	0.014	0.014	0.000	0.000	0.000	0.000
91	A	645	LYS	1	0.775	0.862	26.890	0.240	0.240	0.000	0.000	0.000	0.000
92	A	646	VAL	0	0.037	0.033	25.449	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	647	PHE	0	-0.007	-0.019	28.179	0.029	0.029	0.000	0.000	0.000	0.000
94	A	648	MET	0	-0.008	-0.007	30.302	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	649	ALA	0	0.001	-0.008	32.661	0.013	0.013	0.000	0.000	0.000	0.000
96	A	650	THR	0	-0.022	-0.041	35.253	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	651	ALA	0	0.032	0.023	37.550	0.002	0.002	0.000	0.000	0.000	0.000
98	A	652	ASN	0	0.045	0.043	40.073	0.002	0.002	0.000	0.000	0.000	0.000
99	A	653	GLY	0	0.021	0.009	41.560	0.005	0.005	0.000	0.000	0.000	0.000
100	A	654	THR	0	-0.061	-0.040	39.086	0.003	0.003	0.000	0.000	0.000	0.000
101	A	655	VAL	0	-0.004	-0.007	37.213	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	656	LYS	1	0.777	0.887	32.689	0.184	0.184	0.000	0.000	0.000	0.000
103	A	657	LYS	1	0.797	0.913	32.464	0.173	0.173	0.000	0.000	0.000	0.000
104	A	658	THR	0	-0.021	-0.023	28.785	0.017	0.017	0.000	0.000	0.000	0.000
105	A	659	VAL	0	0.045	0.026	27.843	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	660	LEU	0	0.057	0.024	21.252	0.009	0.009	0.000	0.000	0.000	0.000
107	A	661	THR	0	0.062	0.028	22.793	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	662	GLU	-1	-0.872	-0.912	23.589	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	663	PHE	0	-0.088	-0.056	21.927	0.019	0.019	0.000	0.000	0.000	0.000
110	A	664	ASN	0	0.050	0.035	19.255	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	665	ARG	1	0.897	0.952	15.929	0.401	0.401	0.000	0.000	0.000	0.000
112	A	666	LEU	0	-0.026	0.008	19.316	0.046	0.046	0.000	0.000	0.000	0.000
113	A	667	ARG	1	0.882	0.942	18.205	0.133	0.133	0.000	0.000	0.000	0.000
114	A	668	THR	0	0.089	0.026	16.401	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	669	ALA	0	0.003	-0.012	18.932	0.005	0.005	0.000	0.000	0.000	0.000
116	A	670	GLY	0	0.035	0.034	22.106	0.012	0.012	0.000	0.000	0.000	0.000
117	A	671	LYS	1	0.846	0.920	23.908	0.258	0.258	0.000	0.000	0.000	0.000
118	A	672	VAL	0	0.018	0.008	26.878	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	673	ALA	0	0.007	0.012	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	674	ILE	0	0.005	-0.005	29.437	0.001	0.001	0.000	0.000	0.000	0.000
121	A	675	LYS	1	0.950	0.991	33.094	0.105	0.105	0.000	0.000	0.000	0.000
122	A	676	LEU	0	-0.007	-0.008	34.838	0.000	0.000	0.000	0.000	0.000	0.000
123	A	677	VAL	0	-0.031	-0.007	38.213	0.005	0.005	0.000	0.000	0.000	0.000
124	A	678	ASP	-1	-0.874	-0.955	41.278	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	679	GLY	0	-0.002	-0.001	41.837	0.002	0.002	0.000	0.000	0.000	0.000
126	A	680	ASP	-1	-0.828	-0.887	39.904	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	681	GLU	-1	-0.821	-0.889	35.688	-0.151	-0.151	0.000	0.000	0.000	0.000
128	A	682	LEU	0	-0.076	-0.032	29.968	0.001	0.001	0.000	0.000	0.000	0.000
129	A	683	ILE	0	0.000	-0.018	33.161	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	684	GLY	0	0.024	0.023	31.767	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	685	VAL	0	-0.038	-0.038	27.246	0.009	0.009	0.000	0.000	0.000	0.000
132	A	686	ASP	-1	-0.791	-0.871	27.344	-0.335	-0.335	0.000	0.000	0.000	0.000
133	A	687	LEU	0	-0.013	-0.009	22.544	0.013	0.013	0.000	0.000	0.000	0.000
134	A	688	THR	0	-0.040	-0.047	27.283	0.009	0.009	0.000	0.000	0.000	0.000
135	A	689	SER	0	-0.051	-0.045	28.863	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	690	GLY	0	0.045	0.014	30.994	0.006	0.006	0.000	0.000	0.000	0.000
137	A	691	GLU	-1	-0.865	-0.923	33.863	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	692	ASP	-1	-0.770	-0.855	31.708	-0.249	-0.249	0.000	0.000	0.000	0.000
139	A	693	GLU	-1	-0.856	-0.930	35.396	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	694	VAL	0	-0.002	-0.009	35.544	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	695	MET	0	-0.030	-0.013	37.536	0.016	0.016	0.000	0.000	0.000	0.000
142	A	696	LEU	0	-0.006	0.007	38.174	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	697	PHE	0	0.028	-0.004	39.445	0.009	0.009	0.000	0.000	0.000	0.000
144	A	698	SER	0	-0.062	-0.058	41.643	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	699	ALA	0	0.080	0.046	44.286	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	700	GLU	-1	-0.867	-0.919	45.545	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	701	GLY	0	0.037	0.025	47.305	0.004	0.004	0.000	0.000	0.000	0.000
148	A	702	LYS	1	0.741	0.864	47.589	0.098	0.098	0.000	0.000	0.000	0.000
149	A	703	VAL	0	0.007	0.006	43.180	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	704	VAL	0	-0.052	-0.026	43.639	0.007	0.007	0.000	0.000	0.000	0.000
151	A	705	ARG	1	0.859	0.919	41.495	0.144	0.144	0.000	0.000	0.000	0.000
152	A	706	PHE	0	-0.014	-0.015	39.938	0.008	0.008	0.000	0.000	0.000	0.000
153	A	707	LYS	1	0.892	0.938	39.122	0.155	0.155	0.000	0.000	0.000	0.000
154	A	708	GLU	-1	-0.647	-0.744	33.026	-0.205	-0.205	0.000	0.000	0.000	0.000
155	A	709	SER	0	0.053	0.009	37.498	0.003	0.003	0.000	0.000	0.000	0.000
156	A	710	SER	0	-0.083	-0.042	38.721	0.008	0.008	0.000	0.000	0.000	0.000
157	A	711	VAL	0	-0.034	-0.022	37.571	0.009	0.009	0.000	0.000	0.000	0.000
158	A	712	ARG	1	0.966	0.971	37.976	0.112	0.112	0.000	0.000	0.000	0.000
159	A	713	ALA	0	0.030	0.020	33.776	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	714	MET	0	-0.041	-0.019	34.503	0.012	0.012	0.000	0.000	0.000	0.000
161	A	715	GLY	0	0.090	0.057	32.588	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	716	CYS	0	0.001	-0.023	28.690	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	717	ASN	0	-0.043	-0.018	31.380	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	718	THR	0	-0.041	-0.021	34.182	0.009	0.009	0.000	0.000	0.000	0.000
165	A	719	THR	0	0.062	0.018	36.144	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	720	GLY	0	0.028	0.038	38.243	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	721	VAL	0	-0.053	-0.035	39.072	0.010	0.010	0.000	0.000	0.000	0.000
168	A	722	ARG	1	1.003	0.994	41.527	0.094	0.094	0.000	0.000	0.000	0.000
169	A	723	GLY	0	0.040	0.032	41.931	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	724	ILE	0	0.011	0.002	42.863	0.001	0.001	0.000	0.000	0.000	0.000
171	A	725	ARG	1	0.919	0.964	45.485	0.088	0.088	0.000	0.000	0.000	0.000
172	A	726	LEU	0	0.086	0.051	44.435	0.002	0.002	0.000	0.000	0.000	0.000
173	A	727	GLY	0	-0.056	-0.034	48.933	0.004	0.004	0.000	0.000	0.000	0.000
174	A	728	GLU	-1	-0.879	-0.952	50.694	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	729	GLY	0	0.058	0.041	50.300	0.001	0.001	0.000	0.000	0.000	0.000
176	A	730	ASP	-1	-0.801	-0.876	47.230	-0.111	-0.111	0.000	0.000	0.000	0.000
177	A	731	LYS	1	0.931	0.959	39.670	0.134	0.134	0.000	0.000	0.000	0.000
178	A	732	VAL	0	-0.041	-0.024	39.143	0.000	0.000	0.000	0.000	0.000	0.000
179	A	733	VAL	0	-0.004	-0.006	39.053	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	734	SER	0	0.012	0.005	36.304	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	735	LEU	0	-0.030	-0.006	32.386	0.011	0.011	0.000	0.000	0.000	0.000
182	A	736	ILE	0	-0.013	-0.013	34.273	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	737	VAL	0	0.015	0.019	31.975	0.013	0.013	0.000	0.000	0.000	0.000
184	A	738	PRO	0	-0.063	-0.034	33.262	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	739	ARG	1	0.851	0.913	29.305	0.292	0.292	0.000	0.000	0.000	0.000
186	A	740	GLY	0	0.035	0.034	34.271	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	741	ASP	-1	-0.927	-0.976	36.460	-0.161	-0.161	0.000	0.000	0.000	0.000
188	A	742	GLY	0	0.050	0.052	37.264	0.008	0.008	0.000	0.000	0.000	0.000
189	A	743	ALA	0	-0.028	-0.018	38.257	0.004	0.004	0.000	0.000	0.000	0.000
190	A	744	ILE	0	-0.016	-0.019	39.055	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	745	LEU	0	0.009	0.004	39.028	0.010	0.010	0.000	0.000	0.000	0.000
192	A	746	THR	0	-0.067	-0.042	40.159	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	747	ALA	0	0.053	0.018	41.624	0.005	0.005	0.000	0.000	0.000	0.000
194	A	748	THR	0	-0.058	-0.051	43.445	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	749	GLN	0	0.070	0.029	45.299	0.001	0.001	0.000	0.000	0.000	0.000
196	A	750	ASN	0	0.025	0.009	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	751	GLY	0	0.048	0.020	45.888	0.003	0.003	0.000	0.000	0.000	0.000
198	A	752	TYR	0	-0.039	-0.009	46.972	0.002	0.002	0.000	0.000	0.000	0.000
199	A	753	GLY	0	0.056	0.025	45.178	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	754	LYS	1	0.795	0.911	45.215	0.121	0.121	0.000	0.000	0.000	0.000
201	A	755	ARG	1	0.872	0.928	40.957	0.139	0.139	0.000	0.000	0.000	0.000
202	A	756	THR	0	-0.054	-0.027	44.339	0.008	0.008	0.000	0.000	0.000	0.000
203	A	757	ALA	0	0.090	0.053	44.084	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	758	VAL	0	0.077	0.036	39.783	0.006	0.006	0.000	0.000	0.000	0.000
205	A	759	ALA	0	0.010	-0.002	42.894	0.002	0.002	0.000	0.000	0.000	0.000
206	A	760	GLU	-1	-0.899	-0.953	45.453	-0.108	-0.108	0.000	0.000	0.000	0.000
207	A	761	TYR	0	-0.047	-0.024	44.430	0.006	0.006	0.000	0.000	0.000	0.000
208	A	762	PRO	0	-0.012	-0.013	46.028	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	763	THR	0	0.008	0.012	44.104	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	764	LYS	1	0.888	0.941	46.584	0.105	0.105	0.000	0.000	0.000	0.000
211	A	765	SER	0	0.028	0.017	46.779	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	766	ARG	1	0.910	0.966	42.643	0.125	0.125	0.000	0.000	0.000	0.000
213	A	767	ALA	0	-0.064	-0.033	45.624	0.006	0.006	0.000	0.000	0.000	0.000
214	A	768	THR	0	-0.046	-0.023	47.445	0.006	0.006	0.000	0.000	0.000	0.000
215	A	769	LYS	1	0.849	0.905	48.650	0.087	0.087	0.000	0.000	0.000	0.000
216	A	770	GLY	0	0.010	0.033	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	771	VAL	0	-0.035	-0.021	49.093	0.005	0.005	0.000	0.000	0.000	0.000
218	A	772	ILE	0	0.034	0.016	49.595	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	773	SER	0	0.032	0.028	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	774	ILE	0	0.042	0.013	46.995	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	775	LYS	1	0.857	0.942	49.783	0.084	0.084	0.000	0.000	0.000	0.000
222	A	776	VAL	0	0.019	0.027	49.196	0.000	0.000	0.000	0.000	0.000	0.000
223	A	777	THR	0	-0.085	-0.076	52.503	0.002	0.002	0.000	0.000	0.000	0.000
224	A	778	GLU	-1	-0.748	-0.855	53.999	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	779	ARG	1	0.871	0.935	55.114	0.076	0.076	0.000	0.000	0.000	0.000
226	A	780	ASN	0	-0.042	-0.010	50.554	0.001	0.001	0.000	0.000	0.000	0.000
227	A	781	GLY	0	0.099	0.077	49.919	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	782	LEU	0	-0.012	-0.011	47.019	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	783	VAL	0	-0.036	-0.028	42.766	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	784	VAL	0	-0.006	-0.002	39.472	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	785	GLY	0	0.024	0.008	38.613	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	786	ALA	0	-0.054	-0.028	38.295	0.008	0.008	0.000	0.000	0.000	0.000
233	A	787	VAL	0	0.011	0.004	33.668	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	788	GLN	0	-0.037	-0.017	34.953	0.001	0.001	0.000	0.000	0.000	0.000
235	A	789	VAL	0	-0.064	-0.035	34.444	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	790	ASP	-1	-0.844	-0.930	33.267	-0.218	-0.218	0.000	0.000	0.000	0.000
237	A	791	ASP	-1	-0.881	-0.949	35.979	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	792	CYS	0	-0.044	-0.021	33.267	0.005	0.005	0.000	0.000	0.000	0.000
239	A	793	ASP	-1	-0.839	-0.906	31.777	-0.249	-0.249	0.000	0.000	0.000	0.000
240	A	794	GLN	0	-0.042	-0.038	33.498	0.019	0.019	0.000	0.000	0.000	0.000
241	A	795	ILE	0	-0.026	-0.023	34.081	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	796	MET	0	-0.019	0.007	32.763	0.004	0.004	0.000	0.000	0.000	0.000
243	A	797	MET	0	-0.016	-0.005	35.961	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	798	ILE	0	-0.010	0.004	35.262	0.001	0.001	0.000	0.000	0.000	0.000
245	A	799	THR	0	-0.024	-0.035	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	800	ASP	-1	-0.842	-0.921	40.308	-0.104	-0.104	0.000	0.000	0.000	0.000
247	A	801	ALA	0	0.007	0.020	41.966	0.003	0.003	0.000	0.000	0.000	0.000
248	A	802	GLY	0	-0.010	-0.009	39.432	0.002	0.002	0.000	0.000	0.000	0.000
249	A	803	THR	0	-0.107	-0.046	39.244	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	804	LEU	0	0.000	-0.013	34.161	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	805	VAL	0	-0.009	-0.009	38.849	0.004	0.004	0.000	0.000	0.000	0.000
252	A	806	ARG	1	0.938	0.971	31.767	0.177	0.177	0.000	0.000	0.000	0.000
253	A	807	THR	0	-0.019	-0.011	37.820	0.009	0.009	0.000	0.000	0.000	0.000
254	A	808	ARG	1	0.937	0.955	37.986	0.121	0.121	0.000	0.000	0.000	0.000
255	A	809	VAL	0	0.034	0.028	36.919	0.010	0.010	0.000	0.000	0.000	0.000
256	A	810	SER	0	0.043	0.016	39.861	0.003	0.003	0.000	0.000	0.000	0.000
257	A	811	GLU	-1	-0.972	-0.969	42.118	-0.117	-0.117	0.000	0.000	0.000	0.000
258	A	812	ILE	0	0.020	0.012	41.637	0.004	0.004	0.000	0.000	0.000	0.000
259	A	813	SER	0	-0.010	0.001	45.310	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	814	ILE	0	-0.015	-0.005	44.343	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	815	VAL	0	-0.006	0.000	47.794	0.005	0.005	0.000	0.000	0.000	0.000
262	A	816	GLY	0	0.110	0.065	49.681	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	817	ARG	1	0.828	0.884	47.661	0.108	0.108	0.000	0.000	0.000	0.000
264	A	818	ASN	0	-0.055	-0.022	50.747	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	819	THR	0	0.014	0.007	51.706	0.003	0.003	0.000	0.000	0.000	0.000
266	A	820	GLN	0	0.052	0.017	52.115	0.000	0.000	0.000	0.000	0.000	0.000
267	A	821	GLY	0	0.014	0.014	49.876	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	822	VAL	0	-0.012	-0.009	49.699	0.005	0.005	0.000	0.000	0.000	0.000
269	A	823	ILE	0	-0.051	-0.018	49.134	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	824	LEU	0	0.002	-0.005	44.048	0.001	0.001	0.000	0.000	0.000	0.000
271	A	825	ILE	0	0.026	0.018	42.571	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	826	ARG	1	0.889	0.927	46.367	0.080	0.080	0.000	0.000	0.000	0.000
273	A	827	THR	0	0.009	0.018	47.884	0.002	0.002	0.000	0.000	0.000	0.000
274	A	828	ALA	0	-0.018	-0.003	48.663	0.000	0.000	0.000	0.000	0.000	0.000
275	A	829	GLU	-1	-0.908	-0.973	50.657	-0.073	-0.073	0.000	0.000	0.000	0.000
276	A	830	ASP	-1	-0.951	-0.972	51.377	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	831	GLU	-1	-0.806	-0.840	45.100	-0.098	-0.098	0.000	0.000	0.000	0.000
278	A	832	ASN	0	-0.089	-0.059	45.054	0.000	0.000	0.000	0.000	0.000	0.000
279	A	833	VAL	0	-0.049	-0.024	41.146	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	834	VAL	0	-0.026	-0.034	38.322	0.000	0.000	0.000	0.000	0.000	0.000
281	A	835	GLY	0	-0.005	-0.005	36.312	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	836	LEU	0	-0.037	-0.017	35.913	0.006	0.006	0.000	0.000	0.000	0.000
283	A	837	GLN	0	-0.066	-0.035	28.930	0.005	0.005	0.000	0.000	0.000	0.000
284	A	838	ARG	1	0.947	0.982	28.465	0.290	0.290	0.000	0.000	0.000	0.000
285	A	839	VAL	0	-0.045	-0.024	30.020	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	840	ALA	0	-0.019	-0.005	24.765	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	841	GLU	-1	-0.959	-0.967	23.453	-0.395	-0.395	0.000	0.000	0.000	0.000

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