FMO DATABASE

FMODB ID: K9273

Calculation Name: 2ZJT-A-Xray372

Preferred Name: DNA gyrase subunit A/DNA gyrase subunit B

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZJT

Chain ID: A

ChEMBL ID: CHEMBL3430898

UniProt ID: P9WG45

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1959970.644595
FMO2-HF: Nuclear repulsion	1886238.993516
FMO2-HF: Total energy	-73731.65108
FMO2-MP2: Total energy	-73947.294677

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:486:PHE)

Summations of interaction energy for fragment #1(A:486:PHE)

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.
-16.524	-7.775	4.256	-3.159	-9.847	0.009

Interaction energy analysis for fragmet #1(A:486:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.003

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	488	ASP	-1	-0.754	-0.856	3.484	-0.315	2.813	-0.001	-1.488	-1.639	0.004
4	A	489	PRO	0	0.066	0.053	5.361	-0.516	-0.435	-0.001	-0.009	-0.071	0.000
5	A	490	ARG	1	0.906	0.949	8.367	-1.972	-1.972	0.000	0.000	0.000	0.000
6	A	491	LYS	1	0.795	0.877	4.446	-4.538	-4.341	-0.001	-0.016	-0.180	0.000
7	A	492	SER	0	0.002	-0.021	5.567	-0.312	-0.312	0.000	0.000	0.000	0.000
8	A	493	GLU	-1	-0.819	-0.877	7.525	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	494	LEU	0	-0.012	-0.006	9.027	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	495	TYR	0	0.024	-0.012	10.472	0.008	0.008	0.000	0.000	0.000	0.000
11	A	496	VAL	0	-0.030	-0.022	12.927	0.009	0.009	0.000	0.000	0.000	0.000
12	A	497	VAL	0	-0.003	0.001	14.638	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	498	GLU	-1	-0.816	-0.907	17.304	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	499	GLY	0	0.033	0.014	21.071	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	500	ASP	-1	-0.926	-0.965	23.032	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	513	MET	0	0.032	0.025	2.682	-0.541	0.640	0.232	-0.482	-0.931	-0.004
17	A	514	PHE	0	-0.065	-0.030	2.645	-6.601	-1.894	3.864	-2.217	-6.354	0.006
18	A	515	GLN	0	-0.023	-0.042	3.720	0.060	-0.485	0.163	1.053	-0.672	0.003
19	A	516	ALA	0	-0.005	0.015	6.169	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	517	ILE	0	0.018	0.000	8.480	0.010	0.010	0.000	0.000	0.000	0.000
21	A	518	LEU	0	-0.031	-0.007	11.358	0.008	0.008	0.000	0.000	0.000	0.000
22	A	519	PRO	0	-0.004	0.010	14.943	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	520	LEU	0	-0.002	-0.004	18.267	0.027	0.027	0.000	0.000	0.000	0.000
24	A	521	ARG	1	0.839	0.908	21.485	0.113	0.113	0.000	0.000	0.000	0.000
25	A	522	GLY	0	0.091	0.058	24.784	0.013	0.013	0.000	0.000	0.000	0.000
26	A	523	LYS	1	0.843	0.923	27.995	0.081	0.081	0.000	0.000	0.000	0.000
27	A	533	ASP	-1	-0.805	-0.912	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	534	ARG	1	0.914	0.942	32.972	0.011	0.011	0.000	0.000	0.000	0.000
29	A	535	VAL	0	0.063	0.036	28.534	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	536	LEU	0	0.029	0.021	27.113	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	537	LYS	1	0.896	0.948	27.773	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	538	ASN	0	0.017	0.028	25.398	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	539	THR	0	0.067	0.016	22.968	0.006	0.006	0.000	0.000	0.000	0.000
34	A	540	GLU	-1	-0.816	-0.897	20.731	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	541	VAL	0	0.040	0.024	20.535	0.002	0.002	0.000	0.000	0.000	0.000
36	A	542	GLN	0	-0.001	-0.006	21.996	0.007	0.007	0.000	0.000	0.000	0.000
37	A	543	ALA	0	-0.005	0.019	17.558	0.019	0.019	0.000	0.000	0.000	0.000
38	A	544	ILE	0	0.024	0.007	17.271	0.019	0.019	0.000	0.000	0.000	0.000
39	A	545	ILE	0	0.008	-0.008	17.953	0.028	0.028	0.000	0.000	0.000	0.000
40	A	546	THR	0	-0.057	-0.036	17.850	0.029	0.029	0.000	0.000	0.000	0.000
41	A	547	ALA	0	-0.049	-0.021	13.745	0.038	0.038	0.000	0.000	0.000	0.000
42	A	548	LEU	0	0.024	-0.002	14.510	0.062	0.062	0.000	0.000	0.000	0.000
43	A	549	GLY	0	-0.014	0.004	16.296	0.057	0.057	0.000	0.000	0.000	0.000
44	A	550	THR	0	-0.026	-0.023	17.271	0.001	0.001	0.000	0.000	0.000	0.000
45	A	551	GLY	0	0.027	0.037	19.965	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	552	ILE	0	-0.035	-0.033	22.999	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	553	HIS	0	-0.002	-0.004	26.114	0.001	0.001	0.000	0.000	0.000	0.000
48	A	554	ASP	-1	-0.878	-0.933	28.797	0.085	0.085	0.000	0.000	0.000	0.000
49	A	555	GLU	-1	-0.969	-0.993	27.010	0.093	0.093	0.000	0.000	0.000	0.000
50	A	556	PHE	0	-0.098	-0.032	22.040	0.021	0.021	0.000	0.000	0.000	0.000
51	A	557	ASP	-1	-0.794	-0.895	21.769	0.271	0.271	0.000	0.000	0.000	0.000
52	A	558	ILE	0	0.019	-0.001	19.681	0.020	0.020	0.000	0.000	0.000	0.000
53	A	559	GLY	0	-0.023	-0.010	18.367	0.042	0.042	0.000	0.000	0.000	0.000
54	A	560	LYS	1	0.805	0.888	16.585	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	561	LEU	0	-0.016	0.003	14.976	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	562	ARG	1	0.810	0.901	7.051	-0.706	-0.706	0.000	0.000	0.000	0.000
57	A	563	TYR	0	-0.024	-0.021	8.498	0.143	0.143	0.000	0.000	0.000	0.000
58	A	564	HIS	0	0.010	0.019	10.931	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	565	LYS	1	0.921	0.979	12.165	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	566	ILE	0	0.044	0.023	13.061	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	567	VAL	0	-0.020	-0.006	13.154	0.009	0.009	0.000	0.000	0.000	0.000
62	A	568	LEU	0	0.035	0.025	15.619	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	569	MET	0	-0.009	-0.004	14.793	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	570	ALA	0	0.051	0.032	18.738	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	571	ASP	-1	-0.780	-0.894	22.239	-0.172	-0.172	0.000	0.000	0.000	0.000
66	A	572	ALA	0	-0.018	-0.010	25.188	0.013	0.013	0.000	0.000	0.000	0.000
67	A	573	ASP	-1	-0.872	-0.929	27.505	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	574	VAL	0	0.009	-0.006	28.234	0.004	0.004	0.000	0.000	0.000	0.000
69	A	575	ASP	-1	-0.850	-0.920	29.768	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	576	GLY	0	-0.064	-0.037	30.793	0.008	0.008	0.000	0.000	0.000	0.000
71	A	577	GLN	0	-0.024	-0.008	25.871	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	578	HIS	0	0.035	0.024	28.022	0.008	0.008	0.000	0.000	0.000	0.000
73	A	579	ILE	0	-0.008	-0.001	23.931	0.010	0.010	0.000	0.000	0.000	0.000
74	A	580	SER	0	0.020	-0.011	22.895	0.011	0.011	0.000	0.000	0.000	0.000
75	A	581	THR	0	-0.050	-0.017	25.015	0.013	0.013	0.000	0.000	0.000	0.000
76	A	582	LEU	0	-0.018	0.011	26.577	0.010	0.010	0.000	0.000	0.000	0.000
77	A	583	LEU	0	-0.003	-0.008	20.147	0.010	0.010	0.000	0.000	0.000	0.000
78	A	584	LEU	0	0.020	-0.001	23.240	0.017	0.017	0.000	0.000	0.000	0.000
79	A	585	THR	0	-0.005	0.016	25.717	0.014	0.014	0.000	0.000	0.000	0.000
80	A	586	LEU	0	-0.015	-0.015	26.013	0.011	0.011	0.000	0.000	0.000	0.000
81	A	587	LEU	0	-0.015	-0.018	21.302	0.015	0.015	0.000	0.000	0.000	0.000
82	A	588	PHE	0	0.020	-0.001	25.449	0.015	0.015	0.000	0.000	0.000	0.000
83	A	589	ARG	1	0.770	0.856	28.717	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	590	PHE	0	0.004	0.010	27.640	0.000	0.000	0.000	0.000	0.000	0.000
85	A	591	MET	0	-0.034	-0.008	21.271	0.003	0.003	0.000	0.000	0.000	0.000
86	A	592	ARG	1	0.892	0.973	24.488	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	593	PRO	0	0.053	0.027	23.867	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	594	LEU	0	0.000	0.000	19.097	0.019	0.019	0.000	0.000	0.000	0.000
89	A	595	ILE	0	-0.014	-0.005	21.343	0.000	0.000	0.000	0.000	0.000	0.000
90	A	596	GLU	-1	-0.872	-0.948	23.841	0.091	0.091	0.000	0.000	0.000	0.000
91	A	597	ASN	0	-0.109	-0.056	21.287	0.014	0.014	0.000	0.000	0.000	0.000
92	A	598	GLY	0	0.001	0.005	20.481	0.024	0.024	0.000	0.000	0.000	0.000
93	A	599	HIS	1	0.816	0.895	15.946	-0.254	-0.254	0.000	0.000	0.000	0.000
94	A	600	VAL	0	0.009	0.014	17.123	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	601	PHE	0	-0.013	-0.022	16.820	0.002	0.002	0.000	0.000	0.000	0.000
96	A	602	LEU	0	0.021	0.025	18.956	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	603	ALA	0	0.005	-0.007	16.043	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	604	GLN	0	0.005	-0.014	18.181	0.010	0.010	0.000	0.000	0.000	0.000
99	A	605	PRO	0	0.038	0.015	19.746	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	606	PRO	0	0.000	0.009	19.592	0.023	0.023	0.000	0.000	0.000	0.000
101	A	607	LEU	0	0.009	0.009	22.761	0.004	0.004	0.000	0.000	0.000	0.000
102	A	608	TYR	0	-0.095	-0.083	25.848	0.014	0.014	0.000	0.000	0.000	0.000
103	A	609	LYS	1	0.846	0.918	23.246	0.224	0.224	0.000	0.000	0.000	0.000
104	A	610	LEU	0	-0.047	-0.021	26.108	0.015	0.015	0.000	0.000	0.000	0.000
105	A	611	LYS	1	0.839	0.904	27.641	0.136	0.136	0.000	0.000	0.000	0.000
106	A	612	TRP	0	-0.037	-0.043	27.566	0.019	0.019	0.000	0.000	0.000	0.000
107	A	613	GLN	0	-0.019	-0.023	29.990	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	614	ARG	1	0.880	0.926	30.959	0.110	0.110	0.000	0.000	0.000	0.000
109	A	615	SER	0	-0.039	-0.019	27.813	0.009	0.009	0.000	0.000	0.000	0.000
110	A	616	ASP	-1	-0.852	-0.908	22.563	-0.227	-0.227	0.000	0.000	0.000	0.000
111	A	617	PRO	0	-0.044	-0.018	22.292	0.014	0.014	0.000	0.000	0.000	0.000
112	A	618	GLU	-1	-0.801	-0.873	22.971	-0.174	-0.174	0.000	0.000	0.000	0.000
113	A	619	PHE	0	0.021	-0.004	20.645	0.009	0.009	0.000	0.000	0.000	0.000
114	A	620	ALA	0	-0.030	-0.005	23.596	0.006	0.006	0.000	0.000	0.000	0.000
115	A	621	TYR	0	0.010	-0.016	18.211	0.004	0.004	0.000	0.000	0.000	0.000
116	A	622	SER	0	-0.004	-0.001	24.867	0.017	0.017	0.000	0.000	0.000	0.000
117	A	623	ASP	-1	-0.772	-0.853	28.589	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	624	ARG	1	0.986	0.988	31.805	0.068	0.068	0.000	0.000	0.000	0.000
119	A	625	GLU	-1	-0.831	-0.902	24.412	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	626	ARG	1	0.807	0.871	29.196	0.098	0.098	0.000	0.000	0.000	0.000
121	A	627	ASP	-1	-0.848	-0.897	30.227	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	628	GLY	0	0.006	0.003	31.736	0.004	0.004	0.000	0.000	0.000	0.000
123	A	629	LEU	0	0.031	0.008	25.381	0.003	0.003	0.000	0.000	0.000	0.000
124	A	630	LEU	0	-0.022	-0.010	30.020	0.000	0.000	0.000	0.000	0.000	0.000
125	A	631	GLU	-1	-0.876	-0.920	33.048	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	632	ALA	0	0.005	-0.005	31.135	0.004	0.004	0.000	0.000	0.000	0.000
127	A	633	GLY	0	-0.006	-0.010	32.137	0.000	0.000	0.000	0.000	0.000	0.000
128	A	634	LEU	0	-0.030	-0.020	32.662	0.004	0.004	0.000	0.000	0.000	0.000
129	A	635	LYS	1	0.796	0.875	36.383	0.075	0.075	0.000	0.000	0.000	0.000
130	A	636	ALA	0	-0.023	0.014	33.367	0.004	0.004	0.000	0.000	0.000	0.000
131	A	637	GLY	0	-0.031	-0.012	35.297	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	638	LYS	1	0.825	0.925	28.142	0.142	0.142	0.000	0.000	0.000	0.000
133	A	639	LYS	1	0.952	0.967	34.203	0.086	0.086	0.000	0.000	0.000	0.000
134	A	640	ILE	0	0.030	0.021	31.327	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	641	ASN	0	-0.022	-0.019	34.805	0.012	0.012	0.000	0.000	0.000	0.000
136	A	642	LYS	1	0.851	0.907	36.064	0.072	0.072	0.000	0.000	0.000	0.000
137	A	643	GLU	-1	-0.875	-0.924	38.158	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	644	ASP	-1	-0.805	-0.887	33.492	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	645	GLY	0	0.008	0.021	32.572	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	646	ILE	0	-0.006	-0.008	30.727	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	647	GLN	0	0.013	0.009	26.209	0.009	0.009	0.000	0.000	0.000	0.000
142	A	648	ARG	1	0.916	0.951	28.266	0.102	0.102	0.000	0.000	0.000	0.000
143	A	649	TYR	0	-0.009	0.002	22.582	0.000	0.000	0.000	0.000	0.000	0.000
144	A	650	LYS	1	0.772	0.849	27.435	0.127	0.127	0.000	0.000	0.000	0.000
145	A	651	GLY	0	0.047	0.051	26.287	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	652	LEU	0	0.004	0.004	19.148	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	653	GLY	0	-0.015	-0.007	19.615	0.006	0.006	0.000	0.000	0.000	0.000
148	A	654	GLU	-1	-0.980	-0.985	20.653	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	655	MET	0	-0.054	-0.035	19.805	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	656	ASP	-1	-0.771	-0.876	18.464	-0.351	-0.351	0.000	0.000	0.000	0.000
151	A	657	ALA	0	-0.024	-0.006	15.700	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	658	LYS	1	0.815	0.898	13.925	0.305	0.305	0.000	0.000	0.000	0.000
153	A	659	GLU	-1	-0.770	-0.867	14.643	-0.309	-0.309	0.000	0.000	0.000	0.000
154	A	660	LEU	0	0.048	0.017	14.800	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	661	TRP	0	0.009	0.011	6.576	0.049	0.049	0.000	0.000	0.000	0.000
156	A	662	GLU	-1	-0.899	-0.977	12.396	-0.540	-0.540	0.000	0.000	0.000	0.000
157	A	663	THR	0	-0.001	0.014	13.772	0.041	0.041	0.000	0.000	0.000	0.000
158	A	664	THR	0	-0.049	-0.030	14.363	0.050	0.050	0.000	0.000	0.000	0.000
159	A	665	MET	0	-0.056	0.011	8.788	0.088	0.088	0.000	0.000	0.000	0.000
160	A	666	ASP	-1	-0.742	-0.846	9.902	-0.794	-0.794	0.000	0.000	0.000	0.000
161	A	667	PRO	0	-0.059	-0.049	7.728	0.129	0.129	0.000	0.000	0.000	0.000
162	A	668	SER	0	-0.097	-0.066	10.720	0.108	0.108	0.000	0.000	0.000	0.000
163	A	669	VAL	0	-0.025	-0.017	13.621	0.074	0.074	0.000	0.000	0.000	0.000
164	A	670	ARG	1	0.737	0.876	10.729	0.467	0.467	0.000	0.000	0.000	0.000
165	A	671	VAL	0	0.022	0.018	15.786	0.037	0.037	0.000	0.000	0.000	0.000
166	A	672	LEU	0	-0.027	-0.023	14.342	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	673	ARG	1	0.765	0.854	18.449	0.064	0.064	0.000	0.000	0.000	0.000
168	A	674	GLN	0	-0.009	0.005	20.485	0.000	0.000	0.000	0.000	0.000	0.000
169	A	675	VAL	0	-0.014	-0.007	21.382	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	676	THR	0	-0.015	-0.030	23.859	0.018	0.018	0.000	0.000	0.000	0.000
171	A	677	LEU	0	0.024	-0.012	26.922	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	678	ASP	-1	-0.881	-0.934	29.510	0.018	0.018	0.000	0.000	0.000	0.000
173	A	679	ASP	-1	-0.760	-0.828	27.221	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	680	ALA	0	-0.003	-0.001	27.281	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	681	ALA	0	-0.006	0.004	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	682	ALA	0	0.016	0.011	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	683	ALA	0	0.002	0.005	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	684	ASP	-1	-0.822	-0.915	31.482	0.008	0.008	0.000	0.000	0.000	0.000
179	A	685	GLU	-1	-0.926	-0.955	33.484	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	686	LEU	0	0.010	0.005	32.412	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	687	PHE	0	-0.024	-0.030	32.516	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	688	SER	0	-0.035	-0.025	34.571	0.001	0.001	0.000	0.000	0.000	0.000
183	A	689	ILE	0	-0.018	-0.002	38.004	0.000	0.000	0.000	0.000	0.000	0.000
184	A	690	LEU	0	-0.095	-0.035	34.284	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	691	MET	0	-0.116	-0.051	35.642	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:486:PHE)