FMO DATABASE

FMODB ID: ZY15N

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	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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3819402.770502
FMO2-HF: Nuclear repulsion	3709691.262089
FMO2-HF: Total energy	-109711.508414
FMO2-MP2: Total energy	-110030.94784

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.
-1.778	1.17	0.025	-1.193	-1.78	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 : -0.009 / q_NPA : -0.006

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	-0.894	-0.952	3.851	-0.676	1.459	-0.023	-1.002	-1.110	0.002
4	A	538	ASP	-1	-0.846	-0.916	6.433	-1.738	-1.738	0.000	0.000	0.000	0.000
5	A	539	VAL	0	-0.056	-0.043	7.783	0.251	0.251	0.000	0.000	0.000	0.000
6	A	540	VAL	0	0.009	0.007	10.588	0.088	0.088	0.000	0.000	0.000	0.000
7	A	541	VAL	0	-0.015	-0.021	13.066	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	542	THR	0	-0.033	-0.019	15.341	0.065	0.065	0.000	0.000	0.000	0.000
9	A	543	LEU	0	-0.001	-0.004	18.770	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	544	SER	0	-0.041	-0.049	21.681	0.011	0.011	0.000	0.000	0.000	0.000
11	A	545	HIS	0	0.063	0.023	24.965	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	546	GLN	0	-0.033	-0.010	27.554	0.011	0.011	0.000	0.000	0.000	0.000
13	A	547	GLY	0	0.020	0.014	25.565	0.007	0.007	0.000	0.000	0.000	0.000
14	A	548	TYR	0	-0.065	-0.022	22.300	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	549	VAL	0	0.020	0.005	17.282	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	550	LYS	1	0.859	0.931	15.660	0.377	0.377	0.000	0.000	0.000	0.000
17	A	551	TYR	0	-0.021	-0.032	7.303	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	552	GLN	0	0.024	-0.007	10.524	0.173	0.173	0.000	0.000	0.000	0.000
19	A	553	PRO	0	0.068	0.061	6.961	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.016	0.020	9.587	0.243	0.243	0.000	0.000	0.000	0.000
21	A	555	SER	0	-0.052	-0.013	12.617	0.142	0.142	0.000	0.000	0.000	0.000
22	A	576	ASP	-1	-0.843	-0.901	26.960	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	577	PHE	0	0.009	-0.020	27.975	0.011	0.011	0.000	0.000	0.000	0.000
24	A	578	ILE	0	-0.014	-0.010	22.512	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	579	ASP	-1	-0.866	-0.923	25.362	-0.276	-0.276	0.000	0.000	0.000	0.000
26	A	580	ARG	1	0.887	0.936	22.401	0.408	0.408	0.000	0.000	0.000	0.000
27	A	581	LEU	0	-0.001	0.001	19.119	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	582	LEU	0	-0.016	-0.008	17.517	0.012	0.012	0.000	0.000	0.000	0.000
29	A	583	VAL	0	0.001	-0.006	14.056	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	584	ALA	0	-0.009	0.011	12.892	0.076	0.076	0.000	0.000	0.000	0.000
31	A	585	ASN	0	0.054	0.012	7.864	-0.677	-0.677	0.000	0.000	0.000	0.000
32	A	586	THR	0	0.035	-0.007	4.341	-0.114	-0.016	-0.001	-0.013	-0.084	0.000
33	A	587	HIS	0	-0.031	-0.011	2.944	-0.253	0.462	0.049	-0.178	-0.586	0.001
34	A	588	ASP	-1	-0.764	-0.842	8.088	-0.979	-0.979	0.000	0.000	0.000	0.000
35	A	589	HIS	0	-0.095	-0.055	11.431	0.097	0.097	0.000	0.000	0.000	0.000
36	A	590	ILE	0	0.026	0.011	14.052	0.049	0.049	0.000	0.000	0.000	0.000
37	A	591	LEU	0	-0.032	-0.008	16.727	0.035	0.035	0.000	0.000	0.000	0.000
38	A	592	CYS	0	-0.003	0.005	19.857	0.005	0.005	0.000	0.000	0.000	0.000
39	A	593	PHE	0	0.037	-0.004	22.584	0.015	0.015	0.000	0.000	0.000	0.000
40	A	594	SER	0	-0.003	-0.021	26.341	0.002	0.002	0.000	0.000	0.000	0.000
41	A	595	SER	0	0.069	0.037	29.257	0.002	0.002	0.000	0.000	0.000	0.000
42	A	596	ARG	1	0.827	0.875	32.446	0.151	0.151	0.000	0.000	0.000	0.000
43	A	597	GLY	0	0.026	0.016	32.212	0.003	0.003	0.000	0.000	0.000	0.000
44	A	598	ARG	1	0.832	0.918	26.765	0.214	0.214	0.000	0.000	0.000	0.000
45	A	599	VAL	0	0.004	0.003	23.326	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	600	TYR	0	-0.025	-0.031	21.395	0.014	0.014	0.000	0.000	0.000	0.000
47	A	601	SER	0	-0.021	-0.009	17.131	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	602	MET	0	-0.025	-0.001	14.145	0.077	0.077	0.000	0.000	0.000	0.000
49	A	603	LYS	1	0.928	0.970	9.579	0.832	0.832	0.000	0.000	0.000	0.000
50	A	604	VAL	0	0.038	0.026	9.525	0.126	0.126	0.000	0.000	0.000	0.000
51	A	605	TYR	0	0.037	0.010	5.740	0.460	0.460	0.000	0.000	0.000	0.000
52	A	606	GLN	0	-0.041	-0.014	7.678	0.280	0.280	0.000	0.000	0.000	0.000
53	A	607	LEU	0	-0.013	0.005	10.867	0.216	0.216	0.000	0.000	0.000	0.000
54	A	608	PRO	0	-0.027	-0.019	11.969	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	609	GLU	-1	-0.802	-0.879	7.616	-0.903	-0.903	0.000	0.000	0.000	0.000
56	A	610	ALA	0	-0.033	-0.022	11.934	0.126	0.126	0.000	0.000	0.000	0.000
57	A	611	THR	0	0.019	0.025	11.577	0.112	0.112	0.000	0.000	0.000	0.000
58	A	612	ARG	1	0.890	0.938	12.674	0.178	0.178	0.000	0.000	0.000	0.000
59	A	613	GLY	0	0.055	0.037	17.660	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	614	ALA	0	0.009	0.000	21.101	0.020	0.020	0.000	0.000	0.000	0.000
61	A	615	ARG	1	0.817	0.879	17.207	0.119	0.119	0.000	0.000	0.000	0.000
62	A	616	GLY	0	0.069	0.044	18.083	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	617	ARG	1	0.905	0.948	18.485	0.238	0.238	0.000	0.000	0.000	0.000
64	A	618	PRO	0	0.067	0.043	20.933	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	619	ILE	0	0.057	0.024	19.740	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	620	VAL	0	0.035	0.008	22.244	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	621	ASN	0	-0.086	-0.043	23.279	0.029	0.029	0.000	0.000	0.000	0.000
68	A	622	LEU	0	-0.060	-0.025	17.264	0.000	0.000	0.000	0.000	0.000	0.000
69	A	623	LEU	0	-0.007	0.000	19.778	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	624	PRO	0	-0.052	-0.019	22.476	0.019	0.019	0.000	0.000	0.000	0.000
71	A	625	LEU	0	-0.032	-0.008	25.292	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	626	GLU	-1	-0.794	-0.879	28.138	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	627	GLN	0	-0.045	-0.040	31.774	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	628	ASP	-1	-0.821	-0.888	34.053	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	629	GLU	-1	-0.805	-0.856	29.076	-0.217	-0.217	0.000	0.000	0.000	0.000
76	A	630	ARG	1	0.878	0.915	29.860	0.155	0.155	0.000	0.000	0.000	0.000
77	A	631	ILE	0	0.002	-0.016	23.792	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	632	THR	0	-0.061	-0.041	27.990	0.003	0.003	0.000	0.000	0.000	0.000
79	A	633	ALA	0	0.000	0.010	26.833	0.002	0.002	0.000	0.000	0.000	0.000
80	A	634	ILE	0	0.008	-0.007	20.588	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	635	LEU	0	0.009	0.003	21.596	0.008	0.008	0.000	0.000	0.000	0.000
82	A	636	PRO	0	0.041	0.012	16.852	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	637	VAL	0	-0.037	-0.015	16.718	0.079	0.079	0.000	0.000	0.000	0.000
84	A	638	THR	0	0.015	0.001	13.340	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	639	GLU	-1	-0.861	-0.927	14.386	-0.798	-0.798	0.000	0.000	0.000	0.000
86	A	640	PHE	0	-0.089	-0.060	16.316	0.069	0.069	0.000	0.000	0.000	0.000
87	A	641	GLU	-1	-0.931	-0.971	20.216	-0.430	-0.430	0.000	0.000	0.000	0.000
88	A	642	GLU	-1	-0.910	-0.968	22.463	-0.266	-0.266	0.000	0.000	0.000	0.000
89	A	643	GLY	0	-0.044	-0.012	25.778	0.022	0.022	0.000	0.000	0.000	0.000
90	A	644	VAL	0	-0.013	0.008	24.440	0.017	0.017	0.000	0.000	0.000	0.000
91	A	645	LYS	1	0.749	0.844	27.037	0.243	0.243	0.000	0.000	0.000	0.000
92	A	646	VAL	0	0.037	0.028	25.543	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	647	PHE	0	0.011	-0.010	28.381	0.027	0.027	0.000	0.000	0.000	0.000
94	A	648	MET	0	-0.007	-0.008	30.571	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	649	ALA	0	0.003	-0.006	33.063	0.013	0.013	0.000	0.000	0.000	0.000
96	A	650	THR	0	-0.021	-0.043	35.589	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	651	ALA	0	0.033	0.027	38.060	0.005	0.005	0.000	0.000	0.000	0.000
98	A	652	ASN	0	0.051	0.041	40.669	0.003	0.003	0.000	0.000	0.000	0.000
99	A	653	GLY	0	0.032	0.018	41.985	0.006	0.006	0.000	0.000	0.000	0.000
100	A	654	THR	0	-0.083	-0.051	39.413	0.002	0.002	0.000	0.000	0.000	0.000
101	A	655	VAL	0	-0.001	-0.006	37.665	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	656	LYS	1	0.759	0.859	32.986	0.208	0.208	0.000	0.000	0.000	0.000
103	A	657	LYS	1	0.792	0.913	32.696	0.184	0.184	0.000	0.000	0.000	0.000
104	A	658	THR	0	-0.024	-0.027	28.917	0.017	0.017	0.000	0.000	0.000	0.000
105	A	659	VAL	0	0.045	0.026	28.027	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	660	LEU	0	0.043	0.022	21.609	0.002	0.002	0.000	0.000	0.000	0.000
107	A	661	THR	0	0.072	0.032	22.973	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	662	GLU	-1	-0.813	-0.900	23.622	-0.248	-0.248	0.000	0.000	0.000	0.000
109	A	663	PHE	0	-0.033	-0.021	22.168	0.019	0.019	0.000	0.000	0.000	0.000
110	A	664	ASN	0	0.033	0.022	19.367	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	665	ARG	1	0.890	0.947	16.165	0.545	0.545	0.000	0.000	0.000	0.000
112	A	666	LEU	0	-0.035	0.005	19.064	0.046	0.046	0.000	0.000	0.000	0.000
113	A	667	ARG	1	0.883	0.937	18.226	0.184	0.184	0.000	0.000	0.000	0.000
114	A	668	THR	0	0.057	0.008	16.824	0.009	0.009	0.000	0.000	0.000	0.000
115	A	669	ALA	0	0.002	-0.003	19.248	0.016	0.016	0.000	0.000	0.000	0.000
116	A	670	GLY	0	0.044	0.031	22.293	0.021	0.021	0.000	0.000	0.000	0.000
117	A	671	LYS	1	0.767	0.876	24.017	0.308	0.308	0.000	0.000	0.000	0.000
118	A	672	VAL	0	0.030	0.019	27.093	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	673	ALA	0	0.012	0.003	27.972	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	674	ILE	0	-0.002	0.007	29.907	0.004	0.004	0.000	0.000	0.000	0.000
121	A	675	LYS	1	0.947	0.980	33.614	0.128	0.128	0.000	0.000	0.000	0.000
122	A	676	LEU	0	-0.014	0.008	35.143	0.006	0.006	0.000	0.000	0.000	0.000
123	A	677	VAL	0	-0.008	-0.006	38.313	0.004	0.004	0.000	0.000	0.000	0.000
124	A	678	ASP	-1	-0.887	-0.952	41.598	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	679	GLY	0	0.017	0.015	42.235	0.004	0.004	0.000	0.000	0.000	0.000
126	A	680	ASP	-1	-0.843	-0.903	40.119	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	681	GLU	-1	-0.817	-0.900	36.294	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	682	LEU	0	-0.055	-0.026	30.264	0.002	0.002	0.000	0.000	0.000	0.000
129	A	683	ILE	0	-0.032	-0.020	33.339	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	684	GLY	0	0.035	0.021	32.045	0.000	0.000	0.000	0.000	0.000	0.000
131	A	685	VAL	0	-0.039	-0.034	27.470	0.007	0.007	0.000	0.000	0.000	0.000
132	A	686	ASP	-1	-0.790	-0.854	28.003	-0.316	-0.316	0.000	0.000	0.000	0.000
133	A	687	LEU	0	-0.016	-0.009	22.971	0.006	0.006	0.000	0.000	0.000	0.000
134	A	688	THR	0	-0.048	-0.049	27.675	0.008	0.008	0.000	0.000	0.000	0.000
135	A	689	SER	0	0.002	-0.023	29.197	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	690	GLY	0	0.007	0.014	30.974	0.014	0.014	0.000	0.000	0.000	0.000
137	A	691	GLU	-1	-0.828	-0.917	34.005	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	692	ASP	-1	-0.780	-0.855	32.227	-0.247	-0.247	0.000	0.000	0.000	0.000
139	A	693	GLU	-1	-0.809	-0.882	35.497	-0.140	-0.140	0.000	0.000	0.000	0.000
140	A	694	VAL	0	0.005	-0.004	36.028	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	695	MET	0	-0.028	-0.011	38.237	0.016	0.016	0.000	0.000	0.000	0.000
142	A	696	LEU	0	-0.020	-0.003	38.784	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	697	PHE	0	0.043	0.004	40.163	0.008	0.008	0.000	0.000	0.000	0.000
144	A	698	SER	0	-0.042	-0.047	42.140	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	699	ALA	0	0.084	0.053	44.751	0.001	0.001	0.000	0.000	0.000	0.000
146	A	700	GLU	-1	-0.852	-0.908	46.106	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	701	GLY	0	0.033	0.020	47.583	0.003	0.003	0.000	0.000	0.000	0.000
148	A	702	LYS	1	0.724	0.842	47.697	0.099	0.099	0.000	0.000	0.000	0.000
149	A	703	VAL	0	0.000	0.003	43.679	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	704	VAL	0	-0.037	-0.020	44.265	0.007	0.007	0.000	0.000	0.000	0.000
151	A	705	ARG	1	0.858	0.907	42.053	0.137	0.137	0.000	0.000	0.000	0.000
152	A	706	PHE	0	-0.028	-0.017	40.072	0.009	0.009	0.000	0.000	0.000	0.000
153	A	707	LYS	1	0.914	0.951	39.234	0.157	0.157	0.000	0.000	0.000	0.000
154	A	708	GLU	-1	-0.680	-0.780	33.547	-0.214	-0.214	0.000	0.000	0.000	0.000
155	A	709	SER	0	0.052	0.012	37.975	0.001	0.001	0.000	0.000	0.000	0.000
156	A	710	SER	0	-0.051	-0.022	39.255	0.006	0.006	0.000	0.000	0.000	0.000
157	A	711	VAL	0	-0.022	-0.002	37.776	0.010	0.010	0.000	0.000	0.000	0.000
158	A	712	ARG	1	0.962	0.972	38.715	0.130	0.130	0.000	0.000	0.000	0.000
159	A	713	ALA	0	0.041	0.023	34.028	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	714	MET	0	-0.052	-0.026	34.666	0.013	0.013	0.000	0.000	0.000	0.000
161	A	715	GLY	0	0.096	0.068	32.334	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	716	CYS	0	-0.025	-0.001	28.780	0.003	0.003	0.000	0.000	0.000	0.000
163	A	717	ASN	0	-0.031	-0.012	31.459	0.004	0.004	0.000	0.000	0.000	0.000
164	A	718	THR	0	-0.039	-0.042	34.352	0.012	0.012	0.000	0.000	0.000	0.000
165	A	719	THR	0	0.037	0.020	36.067	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	720	GLY	0	0.030	0.020	38.092	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	721	VAL	0	-0.060	-0.035	39.170	0.010	0.010	0.000	0.000	0.000	0.000
168	A	722	ARG	1	1.001	0.995	41.773	0.101	0.101	0.000	0.000	0.000	0.000
169	A	723	GLY	0	0.040	0.030	42.118	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	724	ILE	0	0.017	0.004	43.060	0.002	0.002	0.000	0.000	0.000	0.000
171	A	725	ARG	1	0.878	0.949	45.709	0.092	0.092	0.000	0.000	0.000	0.000
172	A	726	LEU	0	0.078	0.048	44.889	0.004	0.004	0.000	0.000	0.000	0.000
173	A	727	GLY	0	-0.027	-0.003	49.135	0.004	0.004	0.000	0.000	0.000	0.000
174	A	728	GLU	-1	-0.866	-0.938	50.924	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	729	GLY	0	0.022	0.016	50.526	0.001	0.001	0.000	0.000	0.000	0.000
176	A	730	ASP	-1	-0.805	-0.875	47.769	-0.110	-0.110	0.000	0.000	0.000	0.000
177	A	731	LYS	1	0.907	0.952	39.950	0.137	0.137	0.000	0.000	0.000	0.000
178	A	732	VAL	0	-0.036	-0.019	39.517	0.001	0.001	0.000	0.000	0.000	0.000
179	A	733	VAL	0	-0.013	-0.005	39.712	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	734	SER	0	-0.004	-0.001	37.144	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	735	LEU	0	-0.029	-0.006	33.055	0.009	0.009	0.000	0.000	0.000	0.000
182	A	736	ILE	0	0.000	-0.001	34.994	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	737	VAL	0	0.014	0.016	32.704	0.011	0.011	0.000	0.000	0.000	0.000
184	A	738	PRO	0	-0.057	-0.022	34.092	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	739	ARG	1	0.791	0.867	29.543	0.283	0.283	0.000	0.000	0.000	0.000
186	A	740	GLY	0	0.073	0.042	33.859	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	741	ASP	-1	-0.919	-0.966	36.556	-0.148	-0.148	0.000	0.000	0.000	0.000
188	A	742	GLY	0	0.047	0.046	37.518	0.008	0.008	0.000	0.000	0.000	0.000
189	A	743	ALA	0	-0.032	-0.009	38.546	0.002	0.002	0.000	0.000	0.000	0.000
190	A	744	ILE	0	-0.014	-0.012	39.377	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	745	LEU	0	0.017	0.009	39.107	0.010	0.010	0.000	0.000	0.000	0.000
192	A	746	THR	0	-0.068	-0.054	40.508	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	747	ALA	0	0.042	0.009	42.275	0.005	0.005	0.000	0.000	0.000	0.000
194	A	748	THR	0	-0.062	-0.054	44.023	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	749	GLN	0	0.034	0.020	45.913	0.000	0.000	0.000	0.000	0.000	0.000
196	A	750	ASN	0	0.017	0.019	46.888	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	751	GLY	0	0.047	0.010	46.138	0.003	0.003	0.000	0.000	0.000	0.000
198	A	752	TYR	0	-0.040	-0.013	47.219	0.003	0.003	0.000	0.000	0.000	0.000
199	A	753	GLY	0	0.052	0.022	45.375	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	754	LYS	1	0.745	0.882	45.484	0.111	0.111	0.000	0.000	0.000	0.000
201	A	755	ARG	1	0.841	0.893	41.269	0.121	0.121	0.000	0.000	0.000	0.000
202	A	756	THR	0	-0.034	-0.025	44.464	0.007	0.007	0.000	0.000	0.000	0.000
203	A	757	ALA	0	0.075	0.040	44.119	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	758	VAL	0	0.038	0.016	40.048	0.005	0.005	0.000	0.000	0.000	0.000
205	A	759	ALA	0	0.016	0.005	43.143	0.000	0.000	0.000	0.000	0.000	0.000
206	A	760	GLU	-1	-0.847	-0.924	46.038	-0.101	-0.101	0.000	0.000	0.000	0.000
207	A	761	TYR	0	-0.019	-0.010	44.847	0.005	0.005	0.000	0.000	0.000	0.000
208	A	762	PRO	0	-0.005	-0.005	46.364	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	763	THR	0	0.003	-0.008	44.418	0.000	0.000	0.000	0.000	0.000	0.000
210	A	764	LYS	1	0.890	0.936	46.778	0.105	0.105	0.000	0.000	0.000	0.000
211	A	765	SER	0	0.012	0.003	46.898	0.000	0.000	0.000	0.000	0.000	0.000
212	A	766	ARG	1	0.894	0.968	42.727	0.137	0.137	0.000	0.000	0.000	0.000
213	A	767	ALA	0	-0.074	-0.036	45.898	0.006	0.006	0.000	0.000	0.000	0.000
214	A	768	THR	0	-0.040	-0.037	47.937	0.006	0.006	0.000	0.000	0.000	0.000
215	A	769	LYS	1	0.831	0.881	49.130	0.089	0.089	0.000	0.000	0.000	0.000
216	A	770	GLY	0	0.021	0.036	48.938	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	771	VAL	0	-0.071	-0.036	49.461	0.006	0.006	0.000	0.000	0.000	0.000
218	A	772	ILE	0	0.051	0.025	49.825	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	773	SER	0	0.046	0.028	46.151	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	774	ILE	0	0.020	0.012	47.252	0.000	0.000	0.000	0.000	0.000	0.000
221	A	775	LYS	1	0.847	0.923	49.954	0.079	0.079	0.000	0.000	0.000	0.000
222	A	776	VAL	0	0.007	0.016	49.574	0.003	0.003	0.000	0.000	0.000	0.000
223	A	777	THR	0	-0.095	-0.079	52.680	0.002	0.002	0.000	0.000	0.000	0.000
224	A	778	GLU	-1	-0.733	-0.841	54.360	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	779	ARG	1	0.865	0.923	55.360	0.070	0.070	0.000	0.000	0.000	0.000
226	A	780	ASN	0	-0.025	-0.008	50.922	0.001	0.001	0.000	0.000	0.000	0.000
227	A	781	GLY	0	0.104	0.083	50.143	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	782	LEU	0	-0.017	-0.016	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	783	VAL	0	-0.038	-0.028	43.210	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	784	VAL	0	0.006	0.008	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	785	GLY	0	0.017	0.004	39.171	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	786	ALA	0	-0.050	-0.020	39.033	0.009	0.009	0.000	0.000	0.000	0.000
233	A	787	VAL	0	0.008	0.004	34.153	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	788	GLN	0	-0.065	-0.042	35.328	0.000	0.000	0.000	0.000	0.000	0.000
235	A	789	VAL	0	-0.049	-0.032	34.719	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	790	ASP	-1	-0.832	-0.921	34.062	-0.184	-0.184	0.000	0.000	0.000	0.000
237	A	791	ASP	-1	-0.843	-0.922	36.637	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	792	CYS	0	-0.028	-0.013	33.826	0.006	0.006	0.000	0.000	0.000	0.000
239	A	793	ASP	-1	-0.814	-0.906	32.533	-0.209	-0.209	0.000	0.000	0.000	0.000
240	A	794	GLN	0	-0.043	-0.031	33.617	0.020	0.020	0.000	0.000	0.000	0.000
241	A	795	ILE	0	0.005	0.004	33.941	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	796	MET	0	-0.034	0.004	32.489	0.006	0.006	0.000	0.000	0.000	0.000
243	A	797	MET	0	-0.020	-0.013	36.121	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	798	ILE	0	-0.007	0.003	35.434	0.001	0.001	0.000	0.000	0.000	0.000
245	A	799	THR	0	-0.033	-0.042	38.900	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	800	ASP	-1	-0.793	-0.892	40.586	-0.098	-0.098	0.000	0.000	0.000	0.000
247	A	801	ALA	0	-0.002	0.009	42.334	0.001	0.001	0.000	0.000	0.000	0.000
248	A	802	GLY	0	-0.032	-0.005	39.691	0.002	0.002	0.000	0.000	0.000	0.000
249	A	803	THR	0	-0.086	-0.048	39.816	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	804	LEU	0	-0.002	-0.023	34.713	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	805	VAL	0	-0.019	-0.009	39.204	0.005	0.005	0.000	0.000	0.000	0.000
252	A	806	ARG	1	0.902	0.945	32.314	0.147	0.147	0.000	0.000	0.000	0.000
253	A	807	THR	0	-0.008	-0.001	38.162	0.008	0.008	0.000	0.000	0.000	0.000
254	A	808	ARG	1	0.894	0.938	38.405	0.097	0.097	0.000	0.000	0.000	0.000
255	A	809	VAL	0	0.027	0.006	37.154	0.007	0.007	0.000	0.000	0.000	0.000
256	A	810	SER	0	0.024	0.010	39.849	0.003	0.003	0.000	0.000	0.000	0.000
257	A	811	GLU	-1	-0.950	-0.948	42.251	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	812	ILE	0	-0.006	0.013	41.536	0.005	0.005	0.000	0.000	0.000	0.000
259	A	813	SER	0	0.003	0.004	45.241	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	814	ILE	0	-0.009	0.001	44.363	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	815	VAL	0	-0.013	-0.009	47.713	0.006	0.006	0.000	0.000	0.000	0.000
262	A	816	GLY	0	0.096	0.065	49.621	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	817	ARG	1	0.814	0.896	47.889	0.104	0.104	0.000	0.000	0.000	0.000
264	A	818	ASN	0	-0.056	-0.016	50.961	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	819	THR	0	0.027	-0.001	51.809	0.003	0.003	0.000	0.000	0.000	0.000
266	A	820	GLN	0	0.042	0.022	52.448	0.000	0.000	0.000	0.000	0.000	0.000
267	A	821	GLY	0	0.020	0.021	49.911	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	822	VAL	0	-0.016	-0.012	49.622	0.005	0.005	0.000	0.000	0.000	0.000
269	A	823	ILE	0	-0.026	-0.010	49.187	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	824	LEU	0	-0.011	-0.006	44.159	0.001	0.001	0.000	0.000	0.000	0.000
271	A	825	ILE	0	0.033	0.029	42.756	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	826	ARG	1	0.898	0.938	46.370	0.070	0.070	0.000	0.000	0.000	0.000
273	A	827	THR	0	0.008	-0.013	47.769	0.000	0.000	0.000	0.000	0.000	0.000
274	A	828	ALA	0	-0.031	0.013	48.844	0.000	0.000	0.000	0.000	0.000	0.000
275	A	829	GLU	-1	-0.908	-0.961	51.464	-0.067	-0.067	0.000	0.000	0.000	0.000
276	A	830	ASP	-1	-0.965	-0.985	51.717	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	831	GLU	-1	-0.819	-0.852	45.373	-0.089	-0.089	0.000	0.000	0.000	0.000
278	A	832	ASN	0	-0.044	-0.038	45.565	0.001	0.001	0.000	0.000	0.000	0.000
279	A	833	VAL	0	-0.043	-0.028	41.451	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	834	VAL	0	-0.024	-0.025	38.967	0.000	0.000	0.000	0.000	0.000	0.000
281	A	835	GLY	0	-0.004	-0.004	36.806	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	836	LEU	0	-0.033	-0.020	36.492	0.008	0.008	0.000	0.000	0.000	0.000
283	A	837	GLN	0	-0.057	-0.022	29.599	0.002	0.002	0.000	0.000	0.000	0.000
284	A	838	ARG	1	0.943	0.979	28.725	0.261	0.261	0.000	0.000	0.000	0.000
285	A	839	VAL	0	-0.035	-0.022	30.199	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	840	ALA	0	-0.004	0.002	24.997	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	841	GLU	-1	-0.973	-0.978	23.609	-0.322	-0.322	0.000	0.000	0.000	0.000

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