FMO DATABASE

FMODB ID: VR431

Calculation Name: 2WD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CU62

Base Structure: X-ray

Registration Date: 2023-06-21

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1818659.976374
FMO2-HF: Nuclear repulsion	1748761.476343
FMO2-HF: Total energy	-69898.500031
FMO2-MP2: Total energy	-70102.484215

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:499:ARG)

Summations of interaction energy for fragment #1(A:499:ARG)

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.
-59.065	-69.481	41.368	-17.197	-13.754	-0.188

Interaction energy analysis for fragmet #1(A:499:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.861

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	501	ALA	0	-0.005	0.007	3.140	4.244	7.423	0.069	-1.584	-1.664	0.006
4	A	502	GLU	-1	-0.744	-0.868	1.794	-56.461	-61.246	15.701	-6.022	-4.894	-0.075
5	A	503	ILE	0	0.025	0.008	4.997	2.935	3.047	-0.001	-0.007	-0.103	0.000
6	A	504	MET	0	-0.015	0.019	6.795	2.711	2.711	0.000	0.000	0.000	0.000
7	A	505	GLU	-1	-0.799	-0.890	7.890	-18.458	-18.458	0.000	0.000	0.000	0.000
8	A	506	SER	0	-0.003	0.002	9.024	1.850	1.850	0.000	0.000	0.000	0.000
9	A	507	ILE	0	-0.003	-0.008	10.940	1.652	1.652	0.000	0.000	0.000	0.000
10	A	508	LYS	1	0.813	0.903	12.500	17.241	17.241	0.000	0.000	0.000	0.000
11	A	509	ARG	1	0.829	0.900	12.437	19.087	19.087	0.000	0.000	0.000	0.000
12	A	510	LEU	0	0.001	-0.005	14.069	0.983	0.983	0.000	0.000	0.000	0.000
13	A	511	TYR	0	-0.010	-0.003	16.577	1.222	1.222	0.000	0.000	0.000	0.000
14	A	512	PRO	0	0.029	0.024	18.547	0.062	0.062	0.000	0.000	0.000	0.000
15	A	513	GLY	0	-0.001	-0.003	19.477	-0.246	-0.246	0.000	0.000	0.000	0.000
16	A	514	SER	0	-0.020	0.000	20.889	0.344	0.344	0.000	0.000	0.000	0.000
17	A	515	VAL	0	0.050	0.025	14.827	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	516	TYR	0	-0.061	-0.053	17.910	0.154	0.154	0.000	0.000	0.000	0.000
19	A	517	GLY	0	0.052	0.023	14.285	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	518	ARG	1	0.712	0.817	8.262	31.866	31.866	0.000	0.000	0.000	0.000
21	A	519	LEU	0	0.027	0.002	13.594	0.572	0.572	0.000	0.000	0.000	0.000
22	A	520	ILE	0	-0.013	-0.007	10.421	1.050	1.050	0.000	0.000	0.000	0.000
23	A	521	ASP	-1	-0.814	-0.908	12.763	-20.523	-20.523	0.000	0.000	0.000	0.000
24	A	522	LEU	0	0.014	0.029	15.517	0.883	0.883	0.000	0.000	0.000	0.000
25	A	523	CYS	0	-0.079	-0.039	18.489	0.912	0.912	0.000	0.000	0.000	0.000
26	A	524	GLN	0	0.019	-0.015	18.475	-1.129	-1.129	0.000	0.000	0.000	0.000
27	A	525	PRO	0	0.017	0.019	20.383	0.704	0.704	0.000	0.000	0.000	0.000
28	A	526	THR	0	-0.030	-0.015	23.524	0.142	0.142	0.000	0.000	0.000	0.000
29	A	527	GLN	0	0.022	0.015	27.042	0.150	0.150	0.000	0.000	0.000	0.000
30	A	528	LYS	1	0.852	0.906	21.949	12.974	12.974	0.000	0.000	0.000	0.000
31	A	529	LYS	1	0.897	0.943	25.267	9.233	9.233	0.000	0.000	0.000	0.000
32	A	530	TYR	0	0.049	0.009	25.985	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	531	GLN	0	-0.003	0.012	20.803	-0.366	-0.366	0.000	0.000	0.000	0.000
34	A	532	ILE	0	0.036	0.026	20.945	-0.822	-0.822	0.000	0.000	0.000	0.000
35	A	533	ALA	0	0.028	0.013	21.864	-0.403	-0.403	0.000	0.000	0.000	0.000
36	A	534	VAL	0	0.033	0.011	20.287	-0.189	-0.189	0.000	0.000	0.000	0.000
37	A	535	THR	0	-0.040	-0.043	16.402	-0.662	-0.662	0.000	0.000	0.000	0.000
38	A	536	LYS	1	0.831	0.916	17.931	13.330	13.330	0.000	0.000	0.000	0.000
39	A	537	VAL	0	-0.045	-0.020	20.246	-0.159	-0.159	0.000	0.000	0.000	0.000
40	A	538	LEU	0	0.039	0.022	18.124	0.074	0.074	0.000	0.000	0.000	0.000
41	A	539	GLY	0	0.038	0.020	16.214	-0.399	-0.399	0.000	0.000	0.000	0.000
42	A	540	LYS	1	0.953	0.960	9.969	25.345	25.345	0.000	0.000	0.000	0.000
43	A	541	ASN	0	0.019	0.009	13.497	-1.350	-1.350	0.000	0.000	0.000	0.000
44	A	542	MET	0	-0.026	0.023	13.591	0.416	0.416	0.000	0.000	0.000	0.000
45	A	543	ASP	-1	-0.792	-0.869	8.997	-30.170	-30.170	0.000	0.000	0.000	0.000
46	A	544	ALA	0	-0.042	-0.004	11.890	-1.101	-1.101	0.000	0.000	0.000	0.000
47	A	545	ILE	0	0.016	0.000	10.580	0.777	0.777	0.000	0.000	0.000	0.000
48	A	546	ILE	0	-0.011	0.004	14.717	0.898	0.898	0.000	0.000	0.000	0.000
49	A	547	VAL	0	-0.017	-0.013	17.294	-0.348	-0.348	0.000	0.000	0.000	0.000
50	A	548	ASP	-1	-0.849	-0.898	19.821	-11.753	-11.753	0.000	0.000	0.000	0.000
51	A	549	SER	0	0.024	0.000	22.863	0.384	0.384	0.000	0.000	0.000	0.000
52	A	550	GLU	-1	-0.790	-0.883	22.303	-13.506	-13.506	0.000	0.000	0.000	0.000
53	A	551	LYS	1	0.857	0.916	22.126	12.417	12.417	0.000	0.000	0.000	0.000
54	A	552	THR	0	0.024	0.028	19.825	-0.669	-0.669	0.000	0.000	0.000	0.000
55	A	553	GLY	0	0.043	0.024	17.974	-0.989	-0.989	0.000	0.000	0.000	0.000
56	A	554	ARG	1	0.813	0.866	17.344	11.873	11.873	0.000	0.000	0.000	0.000
57	A	555	ASP	-1	-0.819	-0.887	18.344	-14.451	-14.451	0.000	0.000	0.000	0.000
58	A	556	CYS	0	-0.055	-0.028	14.357	-0.815	-0.815	0.000	0.000	0.000	0.000
59	A	557	ILE	0	-0.030	-0.016	13.694	-1.466	-1.466	0.000	0.000	0.000	0.000
60	A	558	GLN	0	-0.050	-0.036	14.189	-0.874	-0.874	0.000	0.000	0.000	0.000
61	A	559	TYR	0	0.075	0.032	10.923	-0.639	-0.639	0.000	0.000	0.000	0.000
62	A	560	ILE	0	-0.016	-0.012	8.791	-1.215	-1.215	0.000	0.000	0.000	0.000
63	A	561	LYS	1	0.862	0.932	10.666	15.720	15.720	0.000	0.000	0.000	0.000
64	A	562	GLU	-1	-0.875	-0.914	13.103	-17.440	-17.440	0.000	0.000	0.000	0.000
65	A	563	GLN	0	-0.013	-0.012	9.564	1.105	1.105	0.000	0.000	0.000	0.000
66	A	564	ARG	1	0.879	0.949	9.666	22.466	22.466	0.000	0.000	0.000	0.000
67	A	565	GLY	0	0.021	0.023	6.354	-2.784	-2.784	0.000	0.000	0.000	0.000
68	A	566	GLU	-1	-0.829	-0.906	1.737	-119.688	-128.610	25.599	-9.584	-7.093	-0.119
69	A	567	PRO	0	-0.001	-0.006	5.761	1.605	1.605	0.000	0.000	0.000	0.000
70	A	568	GLU	-1	-0.776	-0.868	7.789	-40.594	-40.594	0.000	0.000	0.000	0.000
71	A	569	THR	0	-0.058	-0.031	10.044	1.670	1.670	0.000	0.000	0.000	0.000
72	A	570	PHE	0	0.049	0.018	12.509	-0.501	-0.501	0.000	0.000	0.000	0.000
73	A	571	LEU	0	-0.029	-0.019	16.312	0.739	0.739	0.000	0.000	0.000	0.000
74	A	572	PRO	0	0.005	0.022	19.707	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	573	LEU	0	0.024	-0.008	22.352	0.504	0.504	0.000	0.000	0.000	0.000
76	A	574	ASP	-1	-0.768	-0.859	25.241	-11.724	-11.724	0.000	0.000	0.000	0.000
77	A	575	TYR	0	-0.008	-0.028	25.936	0.395	0.395	0.000	0.000	0.000	0.000
78	A	576	LEU	0	-0.076	-0.022	22.918	0.061	0.061	0.000	0.000	0.000	0.000
79	A	577	GLU	-1	-0.904	-0.935	25.862	-9.853	-9.853	0.000	0.000	0.000	0.000
80	A	578	VAL	0	-0.041	-0.031	27.035	-0.294	-0.294	0.000	0.000	0.000	0.000
81	A	579	LYS	1	0.859	0.922	29.721	9.988	9.988	0.000	0.000	0.000	0.000
82	A	580	PRO	0	0.028	0.007	32.059	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	581	THR	0	-0.026	-0.010	31.351	0.000	0.000	0.000	0.000	0.000	0.000
84	A	582	ASP	-1	-0.844	-0.910	33.843	-7.970	-7.970	0.000	0.000	0.000	0.000
85	A	583	GLU	-1	-0.816	-0.909	36.731	-8.061	-8.061	0.000	0.000	0.000	0.000
86	A	584	LYS	1	0.883	0.918	38.530	7.795	7.795	0.000	0.000	0.000	0.000
87	A	585	LEU	0	-0.041	-0.024	35.028	0.044	0.044	0.000	0.000	0.000	0.000
88	A	586	ARG	1	0.787	0.856	33.949	8.788	8.788	0.000	0.000	0.000	0.000
89	A	587	GLU	-1	-0.824	-0.876	38.658	-6.924	-6.924	0.000	0.000	0.000	0.000
90	A	588	LEU	0	-0.048	-0.027	38.110	0.181	0.181	0.000	0.000	0.000	0.000
91	A	589	LYS	1	0.851	0.907	39.773	6.954	6.954	0.000	0.000	0.000	0.000
92	A	590	GLY	0	-0.009	-0.009	39.236	0.122	0.122	0.000	0.000	0.000	0.000
93	A	591	ALA	0	-0.050	-0.016	34.560	-0.220	-0.220	0.000	0.000	0.000	0.000
94	A	592	LYS	1	0.948	0.977	31.919	9.591	9.591	0.000	0.000	0.000	0.000
95	A	593	LEU	0	0.015	0.011	31.601	-0.306	-0.306	0.000	0.000	0.000	0.000
96	A	594	VAL	0	-0.019	-0.025	25.209	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	595	ILE	0	0.031	0.009	27.117	-0.261	-0.261	0.000	0.000	0.000	0.000
98	A	596	ASP	-1	-0.782	-0.845	28.166	-9.455	-9.455	0.000	0.000	0.000	0.000
99	A	597	VAL	0	-0.037	-0.019	26.477	0.195	0.195	0.000	0.000	0.000	0.000
100	A	598	ILE	0	-0.024	-0.006	22.761	-0.356	-0.356	0.000	0.000	0.000	0.000
101	A	599	ARG	1	0.872	0.945	24.185	11.924	11.924	0.000	0.000	0.000	0.000
102	A	600	TYR	0	-0.027	-0.037	23.159	-0.552	-0.552	0.000	0.000	0.000	0.000
103	A	601	GLU	-1	-0.936	-0.946	22.625	-11.801	-11.801	0.000	0.000	0.000	0.000
104	A	602	PRO	0	0.079	0.026	22.403	-0.551	-0.551	0.000	0.000	0.000	0.000
105	A	603	PRO	0	0.032	-0.003	25.804	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	604	HIS	0	0.025	0.003	25.964	0.291	0.291	0.000	0.000	0.000	0.000
107	A	605	ILE	0	0.006	0.015	21.685	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	606	LYS	1	0.927	0.976	24.697	9.471	9.471	0.000	0.000	0.000	0.000
109	A	607	LYS	1	0.862	0.930	26.623	11.134	11.134	0.000	0.000	0.000	0.000
110	A	608	ALA	0	0.083	0.038	21.158	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	609	LEU	0	-0.005	-0.002	22.287	-0.348	-0.348	0.000	0.000	0.000	0.000
112	A	610	GLN	0	-0.011	-0.035	24.277	0.113	0.113	0.000	0.000	0.000	0.000
113	A	611	TYR	0	0.002	0.008	18.911	0.351	0.351	0.000	0.000	0.000	0.000
114	A	612	ALA	0	-0.032	-0.004	21.104	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	613	CYS	0	-0.093	-0.041	22.724	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	614	GLY	0	0.016	0.010	25.806	0.337	0.337	0.000	0.000	0.000	0.000
117	A	615	ASN	0	-0.014	-0.005	28.809	0.134	0.134	0.000	0.000	0.000	0.000
118	A	616	ALA	0	-0.020	-0.001	27.508	0.230	0.230	0.000	0.000	0.000	0.000
119	A	617	LEU	0	0.022	0.015	29.462	0.044	0.044	0.000	0.000	0.000	0.000
120	A	618	VAL	0	-0.050	-0.026	28.683	-0.398	-0.398	0.000	0.000	0.000	0.000
121	A	619	CYS	0	0.026	0.026	30.552	0.309	0.309	0.000	0.000	0.000	0.000
122	A	620	ASP	-1	-0.828	-0.922	31.579	-9.439	-9.439	0.000	0.000	0.000	0.000
123	A	621	ASN	0	-0.026	-0.018	32.677	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	622	VAL	0	0.038	0.005	30.419	0.007	0.007	0.000	0.000	0.000	0.000
125	A	623	GLU	-1	-0.914	-0.945	32.609	-8.091	-8.091	0.000	0.000	0.000	0.000
126	A	624	ASP	-1	-0.815	-0.912	36.223	-7.977	-7.977	0.000	0.000	0.000	0.000
127	A	625	ALA	0	-0.057	-0.041	31.361	0.001	0.001	0.000	0.000	0.000	0.000
128	A	626	ARG	1	0.972	0.982	33.509	8.538	8.538	0.000	0.000	0.000	0.000
129	A	627	ARG	1	0.972	0.988	34.659	7.454	7.454	0.000	0.000	0.000	0.000
130	A	628	ILE	0	0.034	0.012	35.552	0.150	0.150	0.000	0.000	0.000	0.000
131	A	629	ALA	0	-0.050	0.007	32.935	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	630	PHE	0	-0.035	-0.055	31.904	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	631	GLY	0	0.024	0.035	37.142	0.136	0.136	0.000	0.000	0.000	0.000
134	A	632	GLY	0	0.002	-0.006	40.373	0.191	0.191	0.000	0.000	0.000	0.000
135	A	633	HIS	0	0.020	0.008	40.800	-0.236	-0.236	0.000	0.000	0.000	0.000
136	A	634	GLN	0	0.013	0.031	38.323	-0.163	-0.163	0.000	0.000	0.000	0.000
137	A	635	ARG	1	0.923	0.971	34.161	8.930	8.930	0.000	0.000	0.000	0.000
138	A	636	HIS	1	0.828	0.886	33.464	8.529	8.529	0.000	0.000	0.000	0.000
139	A	637	LYS	1	0.852	0.946	22.960	13.059	13.059	0.000	0.000	0.000	0.000
140	A	638	THR	0	0.021	0.005	29.555	0.120	0.120	0.000	0.000	0.000	0.000
141	A	639	VAL	0	-0.059	-0.022	24.686	-0.194	-0.194	0.000	0.000	0.000	0.000
142	A	640	ALA	0	0.057	0.043	28.006	0.330	0.330	0.000	0.000	0.000	0.000
143	A	641	LEU	0	-0.016	-0.023	27.225	-0.489	-0.489	0.000	0.000	0.000	0.000
144	A	642	ASP	-1	-0.794	-0.875	26.671	-11.118	-11.118	0.000	0.000	0.000	0.000
145	A	643	GLY	0	-0.011	-0.016	23.399	-0.492	-0.492	0.000	0.000	0.000	0.000
146	A	644	THR	0	-0.087	-0.067	23.643	-0.369	-0.369	0.000	0.000	0.000	0.000
147	A	645	LEU	0	-0.058	-0.030	23.008	0.076	0.076	0.000	0.000	0.000	0.000
148	A	646	PHE	0	0.041	0.031	26.373	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	647	GLN	0	0.045	0.002	23.982	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	648	LYS	1	0.993	0.994	29.184	10.286	10.286	0.000	0.000	0.000	0.000
151	A	649	SER	0	0.046	0.023	27.724	0.348	0.348	0.000	0.000	0.000	0.000
152	A	650	GLY	0	0.010	0.009	30.940	0.217	0.217	0.000	0.000	0.000	0.000
153	A	651	VAL	0	-0.022	-0.002	24.869	0.004	0.004	0.000	0.000	0.000	0.000
154	A	652	ILE	0	0.037	0.013	27.710	0.059	0.059	0.000	0.000	0.000	0.000
155	A	653	SER	0	-0.016	0.008	22.478	-0.541	-0.541	0.000	0.000	0.000	0.000
156	A	654	GLY	0	0.075	0.022	23.371	0.323	0.323	0.000	0.000	0.000	0.000
157	A	655	GLY	0	0.049	0.030	20.379	-0.589	-0.589	0.000	0.000	0.000	0.000
158	A	656	ALA	0	0.060	0.022	20.280	-0.588	-0.588	0.000	0.000	0.000	0.000
159	A	657	SER	0	0.021	0.013	20.460	0.054	0.054	0.000	0.000	0.000	0.000
160	A	658	ASP	-1	-0.814	-0.908	16.049	-17.194	-17.194	0.000	0.000	0.000	0.000
161	A	659	LEU	0	-0.062	-0.034	16.568	-0.901	-0.901	0.000	0.000	0.000	0.000
162	A	660	LYS	1	0.949	0.970	18.588	13.276	13.276	0.000	0.000	0.000	0.000
163	A	661	ALA	0	-0.025	-0.007	15.585	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	662	LYS	1	0.950	0.977	12.850	19.116	19.116	0.000	0.000	0.000	0.000
165	A	663	ALA	0	0.024	0.008	15.133	-0.395	-0.395	0.000	0.000	0.000	0.000
166	A	664	ARG	1	0.936	0.963	14.593	18.432	18.432	0.000	0.000	0.000	0.000
167	A	665	ARG	1	0.893	0.939	9.475	26.369	26.369	0.000	0.000	0.000	0.000
168	A	666	TRP	0	-0.021	-0.022	14.152	0.040	0.040	0.000	0.000	0.000	0.000
169	A	667	ASP	-1	-0.787	-0.868	17.410	-13.390	-13.390	0.000	0.000	0.000	0.000
170	A	668	GLU	-1	-0.888	-0.946	11.553	-21.571	-21.571	0.000	0.000	0.000	0.000
171	A	669	LYS	1	0.873	0.936	13.783	16.406	16.406	0.000	0.000	0.000	0.000
172	A	670	ALA	0	-0.052	-0.029	15.508	0.611	0.611	0.000	0.000	0.000	0.000
173	A	671	VAL	0	0.003	-0.006	17.465	0.581	0.581	0.000	0.000	0.000	0.000
174	A	672	ASP	-1	-0.809	-0.890	14.268	-18.282	-18.282	0.000	0.000	0.000	0.000
175	A	673	LYS	1	0.892	0.952	16.854	12.537	12.537	0.000	0.000	0.000	0.000
176	A	674	LEU	0	-0.029	-0.005	20.105	0.604	0.604	0.000	0.000	0.000	0.000
177	A	675	LYS	1	0.812	0.910	13.387	18.387	18.387	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:499:ARG)