FMO DATABASE

FMODB ID: QYN7Y

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	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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1960223.201321
FMO2-HF: Nuclear repulsion	1886492.653728
FMO2-HF: Total energy	-73730.547593
FMO2-MP2: Total energy	-73946.32863

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.
-11.546	-2.866	2.377	-3.639	-7.415	0.005

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 : 0.019 / q_NPA : -0.005

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	-0.785	-0.860	3.196	-2.886	0.523	-0.019	-1.653	-1.737	0.002
4	A	489	PRO	0	0.097	0.058	4.863	-0.547	-0.456	-0.001	-0.009	-0.080	0.000
5	A	490	ARG	1	0.891	0.930	7.219	-0.403	-0.403	0.000	0.000	0.000	0.000
6	A	491	LYS	1	0.778	0.866	4.426	0.082	0.251	-0.001	-0.012	-0.155	0.000
7	A	492	SER	0	0.010	-0.007	6.455	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	493	GLU	-1	-0.803	-0.877	8.049	-0.605	-0.605	0.000	0.000	0.000	0.000
9	A	494	LEU	0	-0.008	0.011	9.369	0.036	0.036	0.000	0.000	0.000	0.000
10	A	495	TYR	0	0.006	-0.023	10.738	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	496	VAL	0	-0.016	-0.019	13.218	0.030	0.030	0.000	0.000	0.000	0.000
12	A	497	VAL	0	-0.013	-0.001	15.032	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	498	GLU	-1	-0.817	-0.917	17.745	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	499	GLY	0	0.001	0.016	21.477	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	500	ASP	-1	-0.927	-0.980	22.767	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	513	MET	0	0.031	0.023	2.269	-0.533	0.343	0.781	-0.598	-1.059	-0.005
17	A	514	PHE	0	-0.069	-0.035	2.635	-4.597	-0.765	1.589	-1.361	-4.059	0.007
18	A	515	GLN	0	-0.023	-0.025	4.106	-0.523	-0.220	0.028	-0.006	-0.325	0.001
19	A	516	ALA	0	-0.001	0.015	6.444	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	517	ILE	0	0.012	-0.005	8.623	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	518	LEU	0	-0.019	-0.011	11.730	0.049	0.049	0.000	0.000	0.000	0.000
22	A	519	PRO	0	-0.013	0.011	14.997	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	520	LEU	0	0.002	-0.010	18.384	0.029	0.029	0.000	0.000	0.000	0.000
24	A	521	ARG	1	0.834	0.909	21.812	0.030	0.030	0.000	0.000	0.000	0.000
25	A	522	GLY	0	0.055	0.032	24.963	0.010	0.010	0.000	0.000	0.000	0.000
26	A	523	LYS	1	0.905	0.960	28.312	0.026	0.026	0.000	0.000	0.000	0.000
27	A	533	ASP	-1	-0.843	-0.939	32.258	0.017	0.017	0.000	0.000	0.000	0.000
28	A	534	ARG	1	0.913	0.948	33.090	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	535	VAL	0	0.095	0.043	28.655	0.004	0.004	0.000	0.000	0.000	0.000
30	A	536	LEU	0	0.006	0.020	27.234	0.002	0.002	0.000	0.000	0.000	0.000
31	A	537	LYS	1	0.914	0.951	27.410	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	538	ASN	0	-0.002	0.018	25.586	0.003	0.003	0.000	0.000	0.000	0.000
33	A	539	THR	0	0.067	0.008	23.318	0.005	0.005	0.000	0.000	0.000	0.000
34	A	540	GLU	-1	-0.795	-0.878	20.969	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	541	VAL	0	0.035	0.024	20.721	0.004	0.004	0.000	0.000	0.000	0.000
36	A	542	GLN	0	0.017	0.010	21.978	0.005	0.005	0.000	0.000	0.000	0.000
37	A	543	ALA	0	-0.007	0.025	17.742	0.028	0.028	0.000	0.000	0.000	0.000
38	A	544	ILE	0	0.016	0.004	17.350	0.035	0.035	0.000	0.000	0.000	0.000
39	A	545	ILE	0	0.000	-0.013	18.213	0.021	0.021	0.000	0.000	0.000	0.000
40	A	546	THR	0	-0.068	-0.048	18.166	0.023	0.023	0.000	0.000	0.000	0.000
41	A	547	ALA	0	-0.045	-0.022	14.042	0.049	0.049	0.000	0.000	0.000	0.000
42	A	548	LEU	0	-0.004	-0.009	14.831	0.065	0.065	0.000	0.000	0.000	0.000
43	A	549	GLY	0	-0.002	-0.008	16.525	0.029	0.029	0.000	0.000	0.000	0.000
44	A	550	THR	0	0.006	0.022	17.631	0.007	0.007	0.000	0.000	0.000	0.000
45	A	551	GLY	0	0.011	0.028	19.874	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	552	ILE	0	-0.025	-0.035	23.091	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	553	HIS	0	-0.012	-0.022	26.166	0.000	0.000	0.000	0.000	0.000	0.000
48	A	554	ASP	-1	-0.867	-0.920	28.767	0.071	0.071	0.000	0.000	0.000	0.000
49	A	555	GLU	-1	-1.000	-1.001	26.398	0.115	0.115	0.000	0.000	0.000	0.000
50	A	556	PHE	0	-0.083	-0.030	21.546	0.019	0.019	0.000	0.000	0.000	0.000
51	A	557	ASP	-1	-0.761	-0.882	21.407	0.206	0.206	0.000	0.000	0.000	0.000
52	A	558	ILE	0	-0.033	-0.025	19.054	0.022	0.022	0.000	0.000	0.000	0.000
53	A	559	GLY	0	-0.016	-0.005	17.900	0.014	0.014	0.000	0.000	0.000	0.000
54	A	560	LYS	1	0.792	0.877	16.144	-0.207	-0.207	0.000	0.000	0.000	0.000
55	A	561	LEU	0	0.004	0.023	14.768	0.027	0.027	0.000	0.000	0.000	0.000
56	A	562	ARG	1	0.802	0.895	7.133	-1.353	-1.353	0.000	0.000	0.000	0.000
57	A	563	TYR	0	-0.024	-0.019	8.837	0.193	0.193	0.000	0.000	0.000	0.000
58	A	564	HIS	0	0.010	0.021	11.344	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	565	LYS	1	0.922	0.983	12.465	0.194	0.194	0.000	0.000	0.000	0.000
60	A	566	ILE	0	0.031	0.011	13.539	0.026	0.026	0.000	0.000	0.000	0.000
61	A	567	VAL	0	-0.020	-0.006	13.553	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	568	LEU	0	0.001	0.007	15.936	0.000	0.000	0.000	0.000	0.000	0.000
63	A	569	MET	0	-0.017	-0.020	15.023	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	570	ALA	0	0.055	0.029	18.864	0.008	0.008	0.000	0.000	0.000	0.000
65	A	571	ASP	-1	-0.798	-0.899	22.260	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	572	ALA	0	-0.070	-0.040	25.240	0.011	0.011	0.000	0.000	0.000	0.000
67	A	573	ASP	-1	-0.881	-0.955	27.562	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	574	VAL	0	-0.027	-0.007	28.526	0.007	0.007	0.000	0.000	0.000	0.000
69	A	575	ASP	-1	-0.922	-0.978	29.955	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	576	GLY	0	0.027	0.022	30.534	0.004	0.004	0.000	0.000	0.000	0.000
71	A	577	GLN	0	-0.014	-0.009	26.344	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	578	HIS	0	0.044	0.034	28.208	0.005	0.005	0.000	0.000	0.000	0.000
73	A	579	ILE	0	0.005	-0.004	24.666	0.011	0.011	0.000	0.000	0.000	0.000
74	A	580	SER	0	0.033	-0.007	23.103	0.004	0.004	0.000	0.000	0.000	0.000
75	A	581	THR	0	-0.109	-0.044	25.458	0.002	0.002	0.000	0.000	0.000	0.000
76	A	582	LEU	0	-0.017	0.014	26.914	0.008	0.008	0.000	0.000	0.000	0.000
77	A	583	LEU	0	-0.012	-0.016	20.541	0.012	0.012	0.000	0.000	0.000	0.000
78	A	584	LEU	0	0.012	0.008	23.954	0.012	0.012	0.000	0.000	0.000	0.000
79	A	585	THR	0	0.000	0.045	26.083	0.011	0.011	0.000	0.000	0.000	0.000
80	A	586	LEU	0	-0.016	-0.019	25.762	0.010	0.010	0.000	0.000	0.000	0.000
81	A	587	LEU	0	-0.005	-0.014	21.524	0.011	0.011	0.000	0.000	0.000	0.000
82	A	588	PHE	0	0.066	0.007	25.592	0.010	0.010	0.000	0.000	0.000	0.000
83	A	589	ARG	1	0.759	0.868	28.675	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	590	PHE	0	0.016	-0.002	27.583	0.004	0.004	0.000	0.000	0.000	0.000
85	A	591	MET	0	-0.054	-0.020	21.330	0.008	0.008	0.000	0.000	0.000	0.000
86	A	592	ARG	1	0.954	1.014	24.690	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	593	PRO	0	0.036	0.031	23.842	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	594	LEU	0	-0.014	-0.006	19.250	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	595	ILE	0	-0.009	-0.011	21.951	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	596	GLU	-1	-0.881	-0.949	24.381	0.011	0.011	0.000	0.000	0.000	0.000
91	A	597	ASN	0	-0.152	-0.080	21.220	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	598	GLY	0	0.014	0.021	21.182	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	599	HIS	1	0.835	0.905	16.579	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	600	VAL	0	0.010	0.015	17.665	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	601	PHE	0	0.007	-0.012	17.369	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	602	LEU	0	0.036	0.041	19.509	0.009	0.009	0.000	0.000	0.000	0.000
97	A	603	ALA	0	0.005	-0.004	16.434	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	604	GLN	0	0.006	-0.007	18.554	0.014	0.014	0.000	0.000	0.000	0.000
99	A	605	PRO	0	0.035	0.011	19.536	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	606	PRO	0	0.010	0.012	19.404	0.014	0.014	0.000	0.000	0.000	0.000
101	A	607	LEU	0	-0.013	-0.010	22.355	0.010	0.010	0.000	0.000	0.000	0.000
102	A	608	TYR	0	-0.111	-0.092	25.590	0.019	0.019	0.000	0.000	0.000	0.000
103	A	609	LYS	1	0.837	0.912	23.428	0.205	0.205	0.000	0.000	0.000	0.000
104	A	610	LEU	0	-0.051	-0.035	26.140	0.017	0.017	0.000	0.000	0.000	0.000
105	A	611	LYS	1	0.855	0.924	27.589	0.123	0.123	0.000	0.000	0.000	0.000
106	A	612	TRP	0	-0.059	-0.041	27.598	0.021	0.021	0.000	0.000	0.000	0.000
107	A	613	GLN	0	-0.018	-0.030	29.981	0.000	0.000	0.000	0.000	0.000	0.000
108	A	614	ARG	1	0.869	0.920	30.622	0.113	0.113	0.000	0.000	0.000	0.000
109	A	615	SER	0	-0.010	0.005	27.883	0.005	0.005	0.000	0.000	0.000	0.000
110	A	616	ASP	-1	-0.868	-0.917	22.468	-0.233	-0.233	0.000	0.000	0.000	0.000
111	A	617	PRO	0	-0.036	-0.026	22.686	0.010	0.010	0.000	0.000	0.000	0.000
112	A	618	GLU	-1	-0.811	-0.886	23.371	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	619	PHE	0	0.015	0.003	20.007	0.015	0.015	0.000	0.000	0.000	0.000
114	A	620	ALA	0	-0.022	0.009	23.630	0.000	0.000	0.000	0.000	0.000	0.000
115	A	621	TYR	0	0.010	-0.017	18.195	0.005	0.005	0.000	0.000	0.000	0.000
116	A	622	SER	0	0.021	0.011	24.984	0.016	0.016	0.000	0.000	0.000	0.000
117	A	623	ASP	-1	-0.790	-0.867	28.663	-0.116	-0.116	0.000	0.000	0.000	0.000
118	A	624	ARG	1	0.965	0.976	31.893	0.105	0.105	0.000	0.000	0.000	0.000
119	A	625	GLU	-1	-0.846	-0.916	24.750	-0.203	-0.203	0.000	0.000	0.000	0.000
120	A	626	ARG	1	0.841	0.892	29.487	0.112	0.112	0.000	0.000	0.000	0.000
121	A	627	ASP	-1	-0.871	-0.911	30.694	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	628	GLY	0	0.024	0.016	32.438	0.004	0.004	0.000	0.000	0.000	0.000
123	A	629	LEU	0	0.061	0.031	25.769	0.003	0.003	0.000	0.000	0.000	0.000
124	A	630	LEU	0	-0.029	-0.012	30.453	0.001	0.001	0.000	0.000	0.000	0.000
125	A	631	GLU	-1	-0.899	-0.931	33.216	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	632	ALA	0	0.010	-0.005	31.336	0.005	0.005	0.000	0.000	0.000	0.000
127	A	633	GLY	0	0.008	-0.008	32.137	0.001	0.001	0.000	0.000	0.000	0.000
128	A	634	LEU	0	-0.024	-0.020	32.695	0.005	0.005	0.000	0.000	0.000	0.000
129	A	635	LYS	1	0.778	0.889	36.389	0.098	0.098	0.000	0.000	0.000	0.000
130	A	636	ALA	0	0.001	0.016	33.450	0.003	0.003	0.000	0.000	0.000	0.000
131	A	637	GLY	0	-0.057	-0.026	35.232	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	638	LYS	1	0.841	0.943	28.457	0.167	0.167	0.000	0.000	0.000	0.000
133	A	639	LYS	1	0.949	0.957	34.607	0.094	0.094	0.000	0.000	0.000	0.000
134	A	640	ILE	0	0.033	0.018	31.619	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	641	ASN	0	-0.005	-0.006	35.098	0.009	0.009	0.000	0.000	0.000	0.000
136	A	642	LYS	1	0.952	0.965	36.275	0.072	0.072	0.000	0.000	0.000	0.000
137	A	643	GLU	-1	-0.965	-0.971	38.603	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	644	ASP	-1	-0.835	-0.916	34.092	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	645	GLY	0	0.012	0.023	32.984	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	646	ILE	0	-0.025	-0.027	30.496	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	647	GLN	0	-0.001	0.013	26.395	0.008	0.008	0.000	0.000	0.000	0.000
142	A	648	ARG	1	0.958	0.954	28.797	0.104	0.104	0.000	0.000	0.000	0.000
143	A	649	TYR	0	-0.012	-0.006	22.546	0.007	0.007	0.000	0.000	0.000	0.000
144	A	650	LYS	1	0.871	0.938	27.325	0.107	0.107	0.000	0.000	0.000	0.000
145	A	651	GLY	0	0.064	0.050	26.762	0.002	0.002	0.000	0.000	0.000	0.000
146	A	652	LEU	0	0.058	0.018	19.444	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	653	GLY	0	-0.016	0.018	19.728	0.010	0.010	0.000	0.000	0.000	0.000
148	A	654	GLU	-1	-1.036	-1.029	20.782	-0.134	-0.134	0.000	0.000	0.000	0.000
149	A	655	MET	0	-0.079	-0.028	19.746	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	656	ASP	-1	-0.717	-0.872	18.799	-0.287	-0.287	0.000	0.000	0.000	0.000
151	A	657	ALA	0	-0.016	0.011	15.076	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	658	LYS	1	0.836	0.874	13.739	0.324	0.324	0.000	0.000	0.000	0.000
153	A	659	GLU	-1	-0.738	-0.837	14.732	-0.264	-0.264	0.000	0.000	0.000	0.000
154	A	660	LEU	0	0.002	-0.007	15.159	0.017	0.017	0.000	0.000	0.000	0.000
155	A	661	TRP	0	-0.019	-0.001	6.641	0.053	0.053	0.000	0.000	0.000	0.000
156	A	662	GLU	-1	-0.899	-0.963	12.609	-0.514	-0.514	0.000	0.000	0.000	0.000
157	A	663	THR	0	0.000	0.013	13.691	0.019	0.019	0.000	0.000	0.000	0.000
158	A	664	THR	0	-0.029	-0.019	14.449	0.035	0.035	0.000	0.000	0.000	0.000
159	A	665	MET	0	-0.083	-0.014	9.025	0.071	0.071	0.000	0.000	0.000	0.000
160	A	666	ASP	-1	-0.758	-0.850	9.836	-0.906	-0.906	0.000	0.000	0.000	0.000
161	A	667	PRO	0	-0.073	-0.056	8.331	0.113	0.113	0.000	0.000	0.000	0.000
162	A	668	SER	0	-0.098	-0.061	11.449	0.081	0.081	0.000	0.000	0.000	0.000
163	A	669	VAL	0	-0.007	-0.007	13.933	0.060	0.060	0.000	0.000	0.000	0.000
164	A	670	ARG	1	0.744	0.879	11.138	0.591	0.591	0.000	0.000	0.000	0.000
165	A	671	VAL	0	0.040	0.014	16.121	0.020	0.020	0.000	0.000	0.000	0.000
166	A	672	LEU	0	-0.047	-0.026	14.797	0.015	0.015	0.000	0.000	0.000	0.000
167	A	673	ARG	1	0.806	0.877	18.777	0.116	0.116	0.000	0.000	0.000	0.000
168	A	674	GLN	0	-0.031	-0.022	20.552	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	675	VAL	0	-0.011	0.004	21.919	0.004	0.004	0.000	0.000	0.000	0.000
170	A	676	THR	0	-0.015	-0.026	24.286	0.011	0.011	0.000	0.000	0.000	0.000
171	A	677	LEU	0	0.040	-0.005	27.178	0.002	0.002	0.000	0.000	0.000	0.000
172	A	678	ASP	-1	-0.913	-0.941	29.613	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	679	ASP	-1	-0.749	-0.837	27.542	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	680	ALA	0	-0.030	-0.026	27.489	0.001	0.001	0.000	0.000	0.000	0.000
175	A	681	ALA	0	0.006	0.016	29.261	0.005	0.005	0.000	0.000	0.000	0.000
176	A	682	ALA	0	0.018	0.017	32.515	0.002	0.002	0.000	0.000	0.000	0.000
177	A	683	ALA	0	-0.004	0.010	29.431	0.002	0.002	0.000	0.000	0.000	0.000
178	A	684	ASP	-1	-0.791	-0.918	31.429	0.003	0.003	0.000	0.000	0.000	0.000
179	A	685	GLU	-1	-0.909	-0.956	33.324	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	686	LEU	0	-0.013	-0.012	32.920	0.001	0.001	0.000	0.000	0.000	0.000
181	A	687	PHE	0	-0.012	-0.015	32.724	0.001	0.001	0.000	0.000	0.000	0.000
182	A	688	SER	0	-0.059	-0.038	34.797	0.004	0.004	0.000	0.000	0.000	0.000
183	A	689	ILE	0	-0.019	-0.024	38.020	0.001	0.001	0.000	0.000	0.000	0.000
184	A	690	LEU	0	-0.116	-0.025	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	691	MET	0	-0.081	-0.030	35.996	0.003	0.003	0.000	0.000	0.000	0.000

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