FMO DATABASE

FMODB ID: R9YN8

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	OptH
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	-1961427.302993
FMO2-HF: Nuclear repulsion	1887698.412598
FMO2-HF: Total energy	-73728.890396
FMO2-MP2: Total energy	-73944.84225

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.
-13.329	-4.363	1.195	-3.648	-6.514	-0.001

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 : -0.006

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	488	ASP	-1	-0.863	-0.922	3.257	-2.492	1.049	-0.024	-1.730	-1.788	0.002
4	A	489	PRO	0	0.068	0.051	4.921	-0.656	-0.572	-0.001	-0.009	-0.074	0.000
5	A	490	ARG	1	0.956	0.988	7.307	-0.508	-0.508	0.000	0.000	0.000	0.000
6	A	491	LYS	1	0.838	0.905	4.431	0.003	0.168	-0.001	-0.011	-0.153	0.000
7	A	492	SER	0	0.031	-0.004	6.449	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	493	GLU	-1	-0.778	-0.875	8.122	-0.741	-0.741	0.000	0.000	0.000	0.000
9	A	494	LEU	0	-0.005	0.013	9.611	0.046	0.046	0.000	0.000	0.000	0.000
10	A	495	TYR	0	-0.002	-0.022	10.375	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	496	VAL	0	-0.017	-0.018	13.452	0.038	0.038	0.000	0.000	0.000	0.000
12	A	497	VAL	0	-0.008	0.000	15.333	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	498	GLU	-1	-0.857	-0.953	18.004	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	499	GLY	0	0.005	0.017	21.741	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	500	ASP	-1	-0.930	-0.980	23.045	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	513	MET	0	-0.014	-0.009	2.768	-2.694	-1.386	0.510	-0.737	-1.081	-0.009
17	A	514	PHE	0	-0.029	-0.003	2.837	-4.003	-0.456	0.692	-1.125	-3.114	0.005
18	A	515	GLN	0	-0.046	-0.031	4.236	-0.562	-0.241	0.019	-0.036	-0.304	0.001
19	A	516	ALA	0	0.005	0.017	6.672	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	517	ILE	0	0.012	-0.002	8.702	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	518	LEU	0	-0.013	-0.011	11.785	0.059	0.059	0.000	0.000	0.000	0.000
22	A	519	PRO	0	-0.026	0.003	15.108	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	520	LEU	0	0.009	-0.001	18.468	0.031	0.031	0.000	0.000	0.000	0.000
24	A	521	ARG	1	0.888	0.954	21.894	0.025	0.025	0.000	0.000	0.000	0.000
25	A	522	GLY	0	0.069	0.030	25.034	0.011	0.011	0.000	0.000	0.000	0.000
26	A	523	LYS	1	0.889	0.955	28.470	0.023	0.023	0.000	0.000	0.000	0.000
27	A	533	ASP	-1	-0.882	-0.952	32.567	0.026	0.026	0.000	0.000	0.000	0.000
28	A	534	ARG	1	0.918	0.950	33.263	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	535	VAL	0	0.096	0.044	28.822	0.005	0.005	0.000	0.000	0.000	0.000
30	A	536	LEU	0	0.007	0.017	27.165	0.003	0.003	0.000	0.000	0.000	0.000
31	A	537	LYS	1	0.925	0.959	27.627	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	538	ASN	0	-0.004	0.019	25.334	0.004	0.004	0.000	0.000	0.000	0.000
33	A	539	THR	0	0.056	-0.005	23.509	0.003	0.003	0.000	0.000	0.000	0.000
34	A	540	GLU	-1	-0.844	-0.922	21.164	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	541	VAL	0	0.037	0.027	20.894	0.005	0.005	0.000	0.000	0.000	0.000
36	A	542	GLN	0	0.023	0.011	22.161	0.006	0.006	0.000	0.000	0.000	0.000
37	A	543	ALA	0	-0.005	0.042	17.928	0.031	0.031	0.000	0.000	0.000	0.000
38	A	544	ILE	0	0.019	0.004	17.522	0.040	0.040	0.000	0.000	0.000	0.000
39	A	545	ILE	0	-0.008	-0.014	18.381	0.022	0.022	0.000	0.000	0.000	0.000
40	A	546	THR	0	-0.074	-0.065	18.055	0.023	0.023	0.000	0.000	0.000	0.000
41	A	547	ALA	0	-0.049	-0.025	14.261	0.054	0.054	0.000	0.000	0.000	0.000
42	A	548	LEU	0	-0.005	-0.008	14.849	0.071	0.071	0.000	0.000	0.000	0.000
43	A	549	GLY	0	0.003	-0.006	16.591	0.031	0.031	0.000	0.000	0.000	0.000
44	A	550	THR	0	0.003	0.020	17.699	0.006	0.006	0.000	0.000	0.000	0.000
45	A	551	GLY	0	0.011	0.034	19.939	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	552	ILE	0	-0.026	-0.036	23.158	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	553	HIS	0	0.002	-0.010	26.232	0.003	0.003	0.000	0.000	0.000	0.000
48	A	554	ASP	-1	-0.891	-0.932	28.830	0.083	0.083	0.000	0.000	0.000	0.000
49	A	555	GLU	-1	-0.994	-1.000	26.384	0.131	0.131	0.000	0.000	0.000	0.000
50	A	556	PHE	0	-0.085	-0.031	21.528	0.021	0.021	0.000	0.000	0.000	0.000
51	A	557	ASP	-1	-0.751	-0.881	21.340	0.239	0.239	0.000	0.000	0.000	0.000
52	A	558	ILE	0	-0.032	-0.028	18.936	0.024	0.024	0.000	0.000	0.000	0.000
53	A	559	GLY	0	-0.020	-0.011	17.953	0.016	0.016	0.000	0.000	0.000	0.000
54	A	560	LYS	1	0.789	0.885	16.206	-0.245	-0.245	0.000	0.000	0.000	0.000
55	A	561	LEU	0	0.010	0.021	14.870	0.028	0.028	0.000	0.000	0.000	0.000
56	A	562	ARG	1	0.777	0.874	7.007	-1.495	-1.495	0.000	0.000	0.000	0.000
57	A	563	TYR	0	-0.031	-0.014	9.198	0.200	0.200	0.000	0.000	0.000	0.000
58	A	564	HIS	0	0.007	0.018	11.422	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	565	LYS	1	0.896	0.968	12.447	0.288	0.288	0.000	0.000	0.000	0.000
60	A	566	ILE	0	0.034	0.015	13.681	0.028	0.028	0.000	0.000	0.000	0.000
61	A	567	VAL	0	-0.017	-0.005	13.754	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	568	LEU	0	-0.014	0.001	16.062	0.003	0.003	0.000	0.000	0.000	0.000
63	A	569	MET	0	-0.011	-0.018	15.025	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	570	ALA	0	0.047	0.020	19.021	0.012	0.012	0.000	0.000	0.000	0.000
65	A	571	ASP	-1	-0.819	-0.900	22.426	-0.180	-0.180	0.000	0.000	0.000	0.000
66	A	572	ALA	0	-0.074	-0.038	25.373	0.013	0.013	0.000	0.000	0.000	0.000
67	A	573	ASP	-1	-0.931	-0.991	27.639	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	574	VAL	0	-0.026	-0.005	28.577	0.009	0.009	0.000	0.000	0.000	0.000
69	A	575	ASP	-1	-0.929	-0.984	30.145	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	576	GLY	0	0.012	0.011	30.726	0.004	0.004	0.000	0.000	0.000	0.000
71	A	577	GLN	0	-0.017	-0.006	26.689	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	578	HIS	0	0.053	0.035	28.402	0.003	0.003	0.000	0.000	0.000	0.000
73	A	579	ILE	0	0.003	-0.001	24.957	0.012	0.012	0.000	0.000	0.000	0.000
74	A	580	SER	0	0.087	0.045	23.821	0.006	0.006	0.000	0.000	0.000	0.000
75	A	581	THR	0	-0.082	-0.049	25.668	0.003	0.003	0.000	0.000	0.000	0.000
76	A	582	LEU	0	-0.025	0.009	26.805	0.009	0.009	0.000	0.000	0.000	0.000
77	A	583	LEU	0	-0.012	-0.020	21.020	0.013	0.013	0.000	0.000	0.000	0.000
78	A	584	LEU	0	0.013	0.008	24.326	0.013	0.013	0.000	0.000	0.000	0.000
79	A	585	THR	0	-0.014	0.041	26.290	0.013	0.013	0.000	0.000	0.000	0.000
80	A	586	LEU	0	0.013	-0.006	25.461	0.011	0.011	0.000	0.000	0.000	0.000
81	A	587	LEU	0	-0.015	-0.012	21.912	0.013	0.013	0.000	0.000	0.000	0.000
82	A	588	PHE	0	0.056	0.001	25.824	0.011	0.011	0.000	0.000	0.000	0.000
83	A	589	ARG	1	0.778	0.873	28.872	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	590	PHE	0	0.008	-0.008	27.681	0.005	0.005	0.000	0.000	0.000	0.000
85	A	591	MET	0	-0.039	-0.021	21.842	0.010	0.010	0.000	0.000	0.000	0.000
86	A	592	ARG	1	0.977	1.024	24.746	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	593	PRO	0	0.036	0.026	23.976	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	594	LEU	0	-0.009	0.006	19.236	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	595	ILE	0	-0.007	0.002	21.997	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	596	GLU	-1	-0.908	-0.962	24.490	0.009	0.009	0.000	0.000	0.000	0.000
91	A	597	ASN	0	-0.155	-0.088	21.262	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	598	GLY	0	0.027	0.026	21.217	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	599	HIS	1	0.851	0.916	16.758	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	600	VAL	0	0.021	0.017	17.777	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	601	PHE	0	-0.010	-0.019	17.426	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	602	LEU	0	0.031	0.036	19.569	0.011	0.011	0.000	0.000	0.000	0.000
97	A	603	ALA	0	0.001	-0.007	16.499	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	604	GLN	0	0.003	-0.005	18.589	0.011	0.011	0.000	0.000	0.000	0.000
99	A	605	PRO	0	0.031	0.006	19.552	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	606	PRO	0	0.025	0.012	19.346	0.018	0.018	0.000	0.000	0.000	0.000
101	A	607	LEU	0	0.005	0.001	22.319	0.013	0.013	0.000	0.000	0.000	0.000
102	A	608	TYR	0	-0.104	-0.094	25.540	0.026	0.026	0.000	0.000	0.000	0.000
103	A	609	LYS	1	0.898	0.972	23.326	0.236	0.236	0.000	0.000	0.000	0.000
104	A	610	LEU	0	-0.043	-0.035	26.057	0.020	0.020	0.000	0.000	0.000	0.000
105	A	611	LYS	1	0.915	0.960	27.438	0.153	0.153	0.000	0.000	0.000	0.000
106	A	612	TRP	0	-0.038	-0.006	27.324	0.025	0.025	0.000	0.000	0.000	0.000
107	A	613	GLN	0	-0.029	-0.038	29.810	0.001	0.001	0.000	0.000	0.000	0.000
108	A	614	ARG	1	0.880	0.924	30.412	0.135	0.135	0.000	0.000	0.000	0.000
109	A	615	SER	0	-0.023	0.002	27.698	0.005	0.005	0.000	0.000	0.000	0.000
110	A	616	ASP	-1	-0.863	-0.913	22.264	-0.282	-0.282	0.000	0.000	0.000	0.000
111	A	617	PRO	0	-0.046	-0.030	22.410	0.013	0.013	0.000	0.000	0.000	0.000
112	A	618	GLU	-1	-0.858	-0.933	23.178	-0.245	-0.245	0.000	0.000	0.000	0.000
113	A	619	PHE	0	-0.002	-0.005	20.454	0.016	0.016	0.000	0.000	0.000	0.000
114	A	620	ALA	0	0.005	0.025	23.494	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	621	TYR	0	-0.007	-0.004	18.251	0.008	0.008	0.000	0.000	0.000	0.000
116	A	622	SER	0	0.018	0.008	24.898	0.018	0.018	0.000	0.000	0.000	0.000
117	A	623	ASP	-1	-0.830	-0.894	28.575	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	624	ARG	1	0.958	0.973	31.778	0.127	0.127	0.000	0.000	0.000	0.000
119	A	625	GLU	-1	-0.888	-0.949	24.932	-0.245	-0.245	0.000	0.000	0.000	0.000
120	A	626	ARG	1	0.855	0.922	29.422	0.131	0.131	0.000	0.000	0.000	0.000
121	A	627	ASP	-1	-0.869	-0.919	30.549	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	628	GLY	0	0.031	0.025	32.465	0.005	0.005	0.000	0.000	0.000	0.000
123	A	629	LEU	0	0.060	0.034	25.744	0.004	0.004	0.000	0.000	0.000	0.000
124	A	630	LEU	0	-0.038	-0.025	30.389	0.002	0.002	0.000	0.000	0.000	0.000
125	A	631	GLU	-1	-0.978	-0.991	33.021	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	632	ALA	0	0.013	0.001	31.345	0.005	0.005	0.000	0.000	0.000	0.000
127	A	633	GLY	0	0.013	-0.010	32.076	0.001	0.001	0.000	0.000	0.000	0.000
128	A	634	LEU	0	-0.030	-0.027	32.623	0.006	0.006	0.000	0.000	0.000	0.000
129	A	635	LYS	1	0.871	0.947	36.253	0.115	0.115	0.000	0.000	0.000	0.000
130	A	636	ALA	0	0.006	0.023	33.489	0.004	0.004	0.000	0.000	0.000	0.000
131	A	637	GLY	0	-0.054	-0.023	35.197	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	638	LYS	1	0.891	0.972	28.427	0.198	0.198	0.000	0.000	0.000	0.000
133	A	639	LYS	1	0.934	0.951	34.388	0.111	0.111	0.000	0.000	0.000	0.000
134	A	640	ILE	0	0.031	0.017	31.784	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	641	ASN	0	0.021	0.026	34.934	0.010	0.010	0.000	0.000	0.000	0.000
136	A	642	LYS	1	0.960	0.965	36.164	0.085	0.085	0.000	0.000	0.000	0.000
137	A	643	GLU	-1	-0.972	-0.984	38.490	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	644	ASP	-1	-0.895	-0.942	34.506	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	645	GLY	0	-0.014	-0.002	32.891	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	646	ILE	0	-0.021	-0.023	30.510	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	647	GLN	0	-0.002	0.007	26.365	0.009	0.009	0.000	0.000	0.000	0.000
142	A	648	ARG	1	0.950	0.950	28.765	0.122	0.122	0.000	0.000	0.000	0.000
143	A	649	TYR	0	-0.011	-0.006	22.684	0.007	0.007	0.000	0.000	0.000	0.000
144	A	650	LYS	1	0.931	0.975	27.368	0.112	0.112	0.000	0.000	0.000	0.000
145	A	651	GLY	0	0.092	0.064	26.894	0.002	0.002	0.000	0.000	0.000	0.000
146	A	652	LEU	0	0.072	0.029	19.276	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	653	GLY	0	-0.024	0.010	19.895	0.012	0.012	0.000	0.000	0.000	0.000
148	A	654	GLU	-1	-1.044	-1.036	20.949	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	655	MET	0	-0.086	-0.024	19.781	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	656	ASP	-1	-0.751	-0.914	18.666	-0.316	-0.316	0.000	0.000	0.000	0.000
151	A	657	ALA	0	0.003	0.013	15.196	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	658	LYS	1	0.868	0.902	13.719	0.371	0.371	0.000	0.000	0.000	0.000
153	A	659	GLU	-1	-0.805	-0.892	14.735	-0.318	-0.318	0.000	0.000	0.000	0.000
154	A	660	LEU	0	0.024	-0.002	15.490	0.018	0.018	0.000	0.000	0.000	0.000
155	A	661	TRP	0	-0.014	0.024	6.725	0.076	0.076	0.000	0.000	0.000	0.000
156	A	662	GLU	-1	-0.906	-0.978	12.551	-0.587	-0.587	0.000	0.000	0.000	0.000
157	A	663	THR	0	0.011	0.021	13.567	0.017	0.017	0.000	0.000	0.000	0.000
158	A	664	THR	0	-0.039	-0.027	14.402	0.039	0.039	0.000	0.000	0.000	0.000
159	A	665	MET	0	-0.087	-0.025	8.806	0.080	0.080	0.000	0.000	0.000	0.000
160	A	666	ASP	-1	-0.810	-0.907	9.730	-1.122	-1.122	0.000	0.000	0.000	0.000
161	A	667	PRO	0	-0.067	-0.061	8.315	0.143	0.143	0.000	0.000	0.000	0.000
162	A	668	SER	0	-0.070	-0.020	11.467	0.110	0.110	0.000	0.000	0.000	0.000
163	A	669	VAL	0	0.024	0.007	13.890	0.068	0.068	0.000	0.000	0.000	0.000
164	A	670	ARG	1	0.746	0.900	11.033	0.735	0.735	0.000	0.000	0.000	0.000
165	A	671	VAL	0	0.045	0.018	16.078	0.022	0.022	0.000	0.000	0.000	0.000
166	A	672	LEU	0	-0.039	-0.026	14.551	0.018	0.018	0.000	0.000	0.000	0.000
167	A	673	ARG	1	0.923	0.967	18.866	0.142	0.142	0.000	0.000	0.000	0.000
168	A	674	GLN	0	-0.036	-0.019	21.132	0.015	0.015	0.000	0.000	0.000	0.000
169	A	675	VAL	0	-0.012	0.011	21.997	0.004	0.004	0.000	0.000	0.000	0.000
170	A	676	THR	0	-0.029	-0.026	24.398	0.012	0.012	0.000	0.000	0.000	0.000
171	A	677	LEU	0	0.034	-0.011	27.260	0.003	0.003	0.000	0.000	0.000	0.000
172	A	678	ASP	-1	-0.909	-0.935	29.709	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	679	ASP	-1	-0.827	-0.916	27.594	-0.088	-0.088	0.000	0.000	0.000	0.000
174	A	680	ALA	0	-0.037	-0.034	27.650	0.001	0.001	0.000	0.000	0.000	0.000
175	A	681	ALA	0	0.003	0.017	29.390	0.006	0.006	0.000	0.000	0.000	0.000
176	A	682	ALA	0	0.026	0.020	32.585	0.003	0.003	0.000	0.000	0.000	0.000
177	A	683	ALA	0	-0.003	0.011	29.592	0.002	0.002	0.000	0.000	0.000	0.000
178	A	684	ASP	-1	-0.820	-0.934	31.596	0.003	0.003	0.000	0.000	0.000	0.000
179	A	685	GLU	-1	-0.881	-0.944	33.519	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	686	LEU	0	-0.020	-0.019	33.243	0.002	0.002	0.000	0.000	0.000	0.000
181	A	687	PHE	0	0.012	-0.003	32.836	0.002	0.002	0.000	0.000	0.000	0.000
182	A	688	SER	0	-0.045	-0.030	35.027	0.005	0.005	0.000	0.000	0.000	0.000
183	A	689	ILE	0	-0.031	-0.029	38.254	0.002	0.002	0.000	0.000	0.000	0.000
184	A	690	LEU	0	-0.132	-0.030	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	691	MET	0	-0.099	-0.039	36.726	0.002	0.002	0.000	0.000	0.000	0.000

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