FMO DATABASE

FMODB ID: 39QZL

Calculation Name: 3E20-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: K

ChEMBL ID:

UniProt ID: P79063

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	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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1743190.962695
FMO2-HF: Nuclear repulsion	1670571.659895
FMO2-HF: Total energy	-72619.3028
FMO2-MP2: Total energy	-72826.073273

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(K:5:ALA)

Summations of interaction energy for fragment #1(K:5:ALA)

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.
-30.242	-20.879	9.424	-9.435	-9.35	-0.034

Interaction energy analysis for fragmet #1(K:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.018

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	K	7	LYS	1	0.895	0.918	3.217	-4.844	-1.261	0.008	-1.926	-1.665	0.009
4	K	8	ALA	0	-0.040	-0.033	1.827	-4.239	-4.520	5.305	-2.512	-2.512	0.015
5	K	9	ILE	0	0.049	0.039	3.348	-1.602	-1.445	-0.002	0.222	-0.376	0.000
6	K	10	GLU	-1	-0.882	-0.944	5.071	0.190	0.322	-0.001	-0.005	-0.125	0.000
7	K	11	ILE	0	-0.094	-0.056	6.149	-0.013	-0.013	0.000	0.000	0.000	0.000
8	K	12	TRP	0	0.011	0.006	7.094	-0.008	-0.008	0.000	0.000	0.000	0.000
9	K	13	LYS	1	0.951	0.955	8.566	0.462	0.462	0.000	0.000	0.000	0.000
10	K	14	ILE	0	0.017	0.018	10.962	0.046	0.046	0.000	0.000	0.000	0.000
11	K	15	ARG	1	0.905	0.953	9.313	-0.147	-0.147	0.000	0.000	0.000	0.000
12	K	16	ARG	1	0.811	0.889	13.082	0.320	0.320	0.000	0.000	0.000	0.000
13	K	17	LEU	0	-0.005	0.024	14.947	0.000	0.000	0.000	0.000	0.000	0.000
14	K	18	VAL	0	-0.039	-0.010	17.129	0.017	0.017	0.000	0.000	0.000	0.000
15	K	19	LYS	1	0.942	0.977	16.756	0.152	0.152	0.000	0.000	0.000	0.000
16	K	33	THR	0	-0.013	-0.025	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
17	K	34	LEU	0	0.005	0.009	26.837	0.005	0.005	0.000	0.000	0.000	0.000
18	K	35	ILE	0	0.031	0.010	22.299	0.002	0.002	0.000	0.000	0.000	0.000
19	K	36	ILE	0	-0.031	-0.005	24.733	-0.004	-0.004	0.000	0.000	0.000	0.000
20	K	37	PRO	0	-0.002	0.009	24.047	0.022	0.022	0.000	0.000	0.000	0.000
21	K	45	TYR	0	0.013	-0.008	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
22	K	46	SER	0	-0.002	-0.011	33.659	-0.003	-0.003	0.000	0.000	0.000	0.000
23	K	47	ASN	0	-0.016	-0.006	36.381	-0.004	-0.004	0.000	0.000	0.000	0.000
24	K	48	MET	0	-0.018	0.002	34.086	0.000	0.000	0.000	0.000	0.000	0.000
25	K	49	LEU	0	0.015	0.011	34.956	-0.002	-0.002	0.000	0.000	0.000	0.000
26	K	50	ALA	0	-0.011	0.003	39.103	-0.004	-0.004	0.000	0.000	0.000	0.000
27	K	51	GLU	-1	-0.954	-0.983	42.876	0.020	0.020	0.000	0.000	0.000	0.000
28	K	52	GLU	-1	-0.943	-0.966	38.816	0.036	0.036	0.000	0.000	0.000	0.000
29	K	74	SER	0	0.006	-0.002	30.893	0.002	0.002	0.000	0.000	0.000	0.000
30	K	75	THR	0	0.056	-0.002	30.069	-0.001	-0.001	0.000	0.000	0.000	0.000
31	K	76	ARG	1	0.858	0.916	32.253	-0.020	-0.020	0.000	0.000	0.000	0.000
32	K	77	GLU	-1	-0.929	-0.949	34.192	0.003	0.003	0.000	0.000	0.000	0.000
33	K	78	ARG	1	0.828	0.928	25.571	-0.015	-0.015	0.000	0.000	0.000	0.000
34	K	79	LEU	0	0.003	0.008	27.181	-0.001	-0.001	0.000	0.000	0.000	0.000
35	K	89	GLY	0	0.051	0.029	20.307	0.010	0.010	0.000	0.000	0.000	0.000
36	K	90	LEU	0	-0.068	-0.044	21.893	-0.010	-0.010	0.000	0.000	0.000	0.000
37	K	91	VAL	0	-0.002	0.001	19.401	-0.001	-0.001	0.000	0.000	0.000	0.000
38	K	92	ILE	0	0.020	0.016	21.986	-0.018	-0.018	0.000	0.000	0.000	0.000
39	K	110	ASP	-1	-0.853	-0.918	21.306	0.019	0.019	0.000	0.000	0.000	0.000
40	K	111	PHE	0	-0.042	-0.022	16.062	0.001	0.001	0.000	0.000	0.000	0.000
41	K	130	THR	0	0.042	0.016	22.337	-0.001	-0.001	0.000	0.000	0.000	0.000
42	K	131	GLU	-1	-0.895	-0.987	21.383	0.109	0.109	0.000	0.000	0.000	0.000
43	K	132	ALA	0	-0.042	0.001	20.938	0.030	0.030	0.000	0.000	0.000	0.000
44	K	133	LEU	0	0.027	0.003	16.233	0.029	0.029	0.000	0.000	0.000	0.000
45	K	134	ALA	0	-0.048	-0.018	16.190	0.031	0.031	0.000	0.000	0.000	0.000
46	K	135	GLU	-1	-0.948	-0.976	16.811	0.317	0.317	0.000	0.000	0.000	0.000
47	K	136	LEU	0	-0.011	0.008	14.056	0.062	0.062	0.000	0.000	0.000	0.000
48	K	137	LEU	0	-0.100	-0.040	10.770	0.123	0.123	0.000	0.000	0.000	0.000
49	K	274	ASN	0	0.053	0.021	12.964	-0.064	-0.064	0.000	0.000	0.000	0.000
50	K	275	VAL	0	-0.007	-0.012	8.704	-0.074	-0.074	0.000	0.000	0.000	0.000
51	K	276	LYS	1	0.982	0.979	7.149	-0.579	-0.579	0.000	0.000	0.000	0.000
52	K	277	TYR	0	0.053	0.035	7.564	-0.227	-0.227	0.000	0.000	0.000	0.000
53	K	278	VAL	0	-0.026	-0.018	9.235	-0.127	-0.127	0.000	0.000	0.000	0.000
54	K	279	GLN	0	0.035	0.010	3.560	0.653	0.850	0.001	-0.034	-0.164	0.000
55	K	280	GLU	-1	-0.743	-0.828	7.247	-0.860	-0.860	0.000	0.000	0.000	0.000
56	K	281	LYS	1	0.889	0.950	8.150	0.159	0.159	0.000	0.000	0.000	0.000
57	K	282	LYS	1	0.893	0.946	7.738	-0.090	-0.090	0.000	0.000	0.000	0.000
58	K	283	LEU	0	-0.024	-0.009	5.323	0.126	0.126	0.000	0.000	0.000	0.000
59	K	284	ILE	0	0.042	0.021	8.582	0.050	0.050	0.000	0.000	0.000	0.000
60	K	285	GLN	0	-0.011	-0.007	11.729	0.097	0.097	0.000	0.000	0.000	0.000
61	K	286	ARG	1	0.830	0.927	7.681	1.053	1.053	0.000	0.000	0.000	0.000
62	K	287	PHE	0	0.000	-0.021	12.428	0.033	0.033	0.000	0.000	0.000	0.000
63	K	288	PHE	0	0.001	-0.009	13.976	0.045	0.045	0.000	0.000	0.000	0.000
64	K	289	ASP	-1	-0.854	-0.923	16.269	-0.257	-0.257	0.000	0.000	0.000	0.000
65	K	290	GLU	-1	-0.816	-0.852	16.029	-0.318	-0.318	0.000	0.000	0.000	0.000
66	K	291	ILE	0	-0.064	-0.028	18.646	0.009	0.009	0.000	0.000	0.000	0.000
67	K	292	SER	0	-0.081	-0.046	20.365	0.029	0.029	0.000	0.000	0.000	0.000
68	K	293	LEU	0	-0.090	-0.048	21.533	0.027	0.027	0.000	0.000	0.000	0.000
69	K	294	ASP	-1	-0.932	-0.949	22.744	-0.211	-0.211	0.000	0.000	0.000	0.000
70	K	295	SER	0	-0.064	-0.062	19.999	0.011	0.011	0.000	0.000	0.000	0.000
71	K	296	GLY	0	0.084	0.041	22.133	0.019	0.019	0.000	0.000	0.000	0.000
72	K	297	LYS	1	0.755	0.848	17.156	0.327	0.327	0.000	0.000	0.000	0.000
73	K	298	TYR	0	-0.013	-0.028	17.523	-0.044	-0.044	0.000	0.000	0.000	0.000
74	K	299	CYS	0	0.103	0.066	17.429	0.042	0.042	0.000	0.000	0.000	0.000
75	K	300	PHE	0	-0.052	0.011	16.743	-0.090	-0.090	0.000	0.000	0.000	0.000
76	K	301	GLY	0	0.140	0.064	18.863	0.030	0.030	0.000	0.000	0.000	0.000
77	K	302	VAL	0	-0.035	-0.006	19.160	-0.030	-0.030	0.000	0.000	0.000	0.000
78	K	303	VAL	0	0.048	0.021	20.236	-0.025	-0.025	0.000	0.000	0.000	0.000
79	K	304	ASP	-1	-0.804	-0.900	21.367	-0.332	-0.332	0.000	0.000	0.000	0.000
80	K	305	THR	0	-0.016	-0.037	14.948	-0.031	-0.031	0.000	0.000	0.000	0.000
81	K	306	MET	0	-0.083	-0.039	15.301	-0.039	-0.039	0.000	0.000	0.000	0.000
82	K	307	ASN	0	0.049	0.024	19.140	0.003	0.003	0.000	0.000	0.000	0.000
83	K	308	ALA	0	-0.023	-0.008	17.906	0.011	0.011	0.000	0.000	0.000	0.000
84	K	309	LEU	0	-0.118	-0.056	13.768	-0.028	-0.028	0.000	0.000	0.000	0.000
85	K	310	GLN	0	-0.100	-0.042	17.274	0.004	0.004	0.000	0.000	0.000	0.000
86	K	311	GLU	-1	-0.887	-0.945	20.635	-0.241	-0.241	0.000	0.000	0.000	0.000
87	K	312	GLY	0	-0.033	-0.009	20.039	-0.026	-0.026	0.000	0.000	0.000	0.000
88	K	313	ALA	0	0.021	0.005	15.498	-0.019	-0.019	0.000	0.000	0.000	0.000
89	K	314	VAL	0	0.002	0.010	12.411	0.011	0.011	0.000	0.000	0.000	0.000
90	K	315	GLU	-1	-0.918	-0.938	9.557	-0.882	-0.882	0.000	0.000	0.000	0.000
91	K	316	THR	0	0.009	-0.030	6.775	-0.252	-0.252	0.000	0.000	0.000	0.000
92	K	317	LEU	0	-0.030	-0.009	8.552	0.158	0.158	0.000	0.000	0.000	0.000
93	K	318	LEU	0	-0.022	-0.019	8.037	-0.428	-0.428	0.000	0.000	0.000	0.000
94	K	319	CYS	0	0.028	0.006	9.284	0.294	0.294	0.000	0.000	0.000	0.000
95	K	320	PHE	0	0.049	0.030	10.285	-0.161	-0.161	0.000	0.000	0.000	0.000
96	K	321	ALA	0	-0.015	-0.014	10.655	0.037	0.037	0.000	0.000	0.000	0.000
97	K	322	ASP	-1	-0.973	-0.988	12.063	-0.311	-0.311	0.000	0.000	0.000	0.000
98	K	323	LEU	0	-0.015	-0.013	14.944	0.053	0.053	0.000	0.000	0.000	0.000
99	K	324	ASP	-1	-0.842	-0.894	16.837	-0.243	-0.243	0.000	0.000	0.000	0.000
100	K	325	MET	0	0.030	0.013	18.663	0.016	0.016	0.000	0.000	0.000	0.000
101	K	326	ILE	0	-0.036	0.006	19.841	-0.033	-0.033	0.000	0.000	0.000	0.000
102	K	327	ARG	1	0.926	0.962	19.526	0.366	0.366	0.000	0.000	0.000	0.000
103	K	328	TYR	0	0.045	0.031	22.693	0.008	0.008	0.000	0.000	0.000	0.000
104	K	339	ILE	0	-0.029	-0.017	23.145	0.000	0.000	0.000	0.000	0.000	0.000
105	K	340	THR	0	-0.031	-0.022	26.597	-0.001	-0.001	0.000	0.000	0.000	0.000
106	K	341	TYR	0	0.015	-0.020	20.563	-0.015	-0.015	0.000	0.000	0.000	0.000
107	K	342	MET	0	0.007	0.019	24.574	0.020	0.020	0.000	0.000	0.000	0.000
108	K	343	THR	0	-0.039	-0.054	23.365	-0.019	-0.019	0.000	0.000	0.000	0.000
109	K	344	LYS	1	0.790	0.879	23.469	0.242	0.242	0.000	0.000	0.000	0.000
110	K	345	GLU	-1	-0.797	-0.860	27.481	-0.217	-0.217	0.000	0.000	0.000	0.000
111	K	346	GLN	0	-0.008	-0.023	27.994	-0.002	-0.002	0.000	0.000	0.000	0.000
112	K	347	GLU	-1	-0.954	-0.977	31.608	-0.142	-0.142	0.000	0.000	0.000	0.000
113	K	348	GLU	-1	-0.987	-0.977	34.329	-0.128	-0.128	0.000	0.000	0.000	0.000
114	K	349	LYS	1	0.837	0.913	34.302	0.132	0.132	0.000	0.000	0.000	0.000
115	K	350	ASP	-1	-0.836	-0.916	35.726	-0.112	-0.112	0.000	0.000	0.000	0.000
116	K	351	SER	0	-0.049	-0.016	33.040	0.007	0.007	0.000	0.000	0.000	0.000
117	K	369	SER	0	-0.007	-0.016	24.638	0.004	0.004	0.000	0.000	0.000	0.000
118	K	370	SER	0	-0.009	-0.006	25.593	0.004	0.004	0.000	0.000	0.000	0.000
119	K	371	MET	0	-0.022	0.010	19.135	-0.007	-0.007	0.000	0.000	0.000	0.000
120	K	372	LEU	0	0.085	0.045	18.053	0.001	0.001	0.000	0.000	0.000	0.000
121	K	373	LEU	0	0.004	-0.010	16.053	-0.034	-0.034	0.000	0.000	0.000	0.000
122	K	374	SER	0	0.006	-0.007	13.693	-0.103	-0.103	0.000	0.000	0.000	0.000
123	K	375	GLU	-1	-0.862	-0.916	12.992	-0.462	-0.462	0.000	0.000	0.000	0.000
124	K	376	TRP	0	0.028	-0.014	14.563	-0.028	-0.028	0.000	0.000	0.000	0.000
125	K	377	LEU	0	0.026	0.016	11.753	-0.005	-0.005	0.000	0.000	0.000	0.000
126	K	378	ALA	0	-0.008	-0.010	10.102	-0.112	-0.112	0.000	0.000	0.000	0.000
127	K	379	GLU	-1	-0.884	-0.936	11.107	-0.425	-0.425	0.000	0.000	0.000	0.000
128	K	380	HIS	1	0.824	0.907	13.617	0.505	0.505	0.000	0.000	0.000	0.000
129	K	381	TYR	0	0.017	0.016	7.058	-0.186	-0.186	0.000	0.000	0.000	0.000
130	K	382	LYS	1	0.884	0.941	8.070	0.841	0.841	0.000	0.000	0.000	0.000
131	K	383	ASP	-1	-0.910	-0.934	12.094	-0.371	-0.371	0.000	0.000	0.000	0.000
132	K	384	TYR	0	0.038	0.005	14.136	0.045	0.045	0.000	0.000	0.000	0.000
133	K	385	GLY	0	-0.050	-0.015	13.088	0.024	0.024	0.000	0.000	0.000	0.000
134	K	386	ALA	0	-0.028	0.019	9.544	-0.033	-0.033	0.000	0.000	0.000	0.000
135	K	387	ASN	0	-0.081	-0.055	5.996	0.148	0.148	0.000	0.000	0.000	0.000
136	K	388	LEU	0	0.034	0.015	5.835	0.280	0.280	0.000	0.000	0.000	0.000
137	K	389	GLU	-1	-0.892	-0.958	2.429	-19.273	-13.732	4.114	-5.174	-4.482	-0.058
138	K	390	PHE	0	-0.029	-0.006	4.810	0.915	0.949	-0.001	-0.006	-0.026	0.000
139	K	391	VAL	0	-0.040	-0.023	6.618	-0.164	-0.164	0.000	0.000	0.000	0.000
140	K	392	SER	0	-0.020	-0.018	9.334	0.192	0.192	0.000	0.000	0.000	0.000
141	K	393	ASP	-1	-0.844	-0.921	12.134	-0.353	-0.353	0.000	0.000	0.000	0.000
142	K	394	ARG	1	0.824	0.907	14.116	0.304	0.304	0.000	0.000	0.000	0.000
143	K	395	SER	0	-0.045	-0.046	12.617	0.045	0.045	0.000	0.000	0.000	0.000
144	K	396	GLN	0	0.003	0.001	15.148	-0.040	-0.040	0.000	0.000	0.000	0.000
145	K	397	GLU	-1	-0.745	-0.897	14.030	-0.297	-0.297	0.000	0.000	0.000	0.000
146	K	398	GLY	0	0.064	0.041	14.044	-0.032	-0.032	0.000	0.000	0.000	0.000
147	K	399	MET	0	-0.018	-0.015	14.686	-0.002	-0.002	0.000	0.000	0.000	0.000
148	K	400	GLN	0	-0.037	-0.016	18.244	0.013	0.013	0.000	0.000	0.000	0.000
149	K	401	PHE	0	-0.021	-0.005	13.053	-0.006	-0.006	0.000	0.000	0.000	0.000
150	K	402	VAL	0	0.007	-0.009	15.913	-0.012	-0.012	0.000	0.000	0.000	0.000
151	K	403	LYS	1	0.873	0.933	18.152	0.227	0.227	0.000	0.000	0.000	0.000
152	K	404	GLY	0	-0.009	0.000	20.581	0.032	0.032	0.000	0.000	0.000	0.000
153	K	405	PHE	0	0.006	-0.002	18.277	0.007	0.007	0.000	0.000	0.000	0.000
154	K	406	GLY	0	0.000	0.006	19.075	-0.035	-0.035	0.000	0.000	0.000	0.000
155	K	407	GLY	0	-0.010	0.008	16.262	-0.003	-0.003	0.000	0.000	0.000	0.000
156	K	408	ILE	0	-0.036	-0.038	14.069	-0.083	-0.083	0.000	0.000	0.000	0.000
157	K	409	GLY	0	-0.012	-0.007	13.707	0.106	0.106	0.000	0.000	0.000	0.000
158	K	410	ALA	0	-0.034	-0.019	12.475	-0.176	-0.176	0.000	0.000	0.000	0.000
159	K	411	VAL	0	0.023	0.045	11.304	0.100	0.100	0.000	0.000	0.000	0.000
160	K	412	MET	0	0.017	0.015	13.303	-0.046	-0.046	0.000	0.000	0.000	0.000
161	K	413	ARG	1	0.917	0.960	12.055	0.563	0.563	0.000	0.000	0.000	0.000
162	K	414	TYR	0	-0.038	-0.037	16.514	0.036	0.036	0.000	0.000	0.000	0.000
163	K	415	GLN	0	-0.019	-0.005	20.234	-0.016	-0.016	0.000	0.000	0.000	0.000
164	K	416	LEU	0	-0.024	-0.028	20.649	0.012	0.012	0.000	0.000	0.000	0.000
165	K	417	ASP	-1	-0.923	-0.954	24.376	-0.218	-0.218	0.000	0.000	0.000	0.000
166	K	418	LEU	0	-0.029	0.000	22.272	-0.006	-0.006	0.000	0.000	0.000	0.000
167	K	419	SER	0	0.055	0.028	26.302	0.022	0.022	0.000	0.000	0.000	0.000
168	K	420	MET	0	-0.117	-0.051	26.413	-0.007	-0.007	0.000	0.000	0.000	0.000
169	K	421	LEU	0	0.047	-0.003	27.620	-0.019	-0.019	0.000	0.000	0.000	0.000
170	K	422	ASP	-1	-0.939	-0.988	30.957	-0.179	-0.179	0.000	0.000	0.000	0.000
171	K	423	PRO	0	-0.101	-0.097	32.441	-0.004	-0.004	0.000	0.000	0.000	0.000
172	K	424	GLU	-1	-0.850	-0.953	33.209	-0.169	-0.169	0.000	0.000	0.000	0.000
173	K	425	SER	0	-0.149	0.082	35.443	-0.004	-0.004	0.000	0.000	0.000	0.000
174	K	426	ASP	-1	-0.864	-0.938	38.108	-0.122	-0.122	0.000	0.000	0.000	0.000
175	K	427	GLU	-1	-1.054	-1.053	39.248	-0.117	-0.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:5:ALA)