FMO DATABASE

FMODB ID: 3964L

Calculation Name: 5CHL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHL

Chain ID: B

ChEMBL ID:

UniProt ID: P0C0S5

Base Structure: X-ray

Registration Date: 2023-09-20

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1776206.954601
FMO2-HF: Nuclear repulsion	1709489.316256
FMO2-HF: Total energy	-66717.638345
FMO2-MP2: Total energy	-66916.281647

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(B:4:GLU)

Summations of interaction energy for fragment #1(B:4:GLU)

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.
-200.162	-193.697	4.668	-4.851	-6.282	-0.027

Interaction energy analysis for fragmet #1(B:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.952

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	B	6	TYR	0	0.004	-0.015	2.367	-8.371	-5.906	2.009	-1.692	-2.783	-0.006
4	B	7	SER	0	0.076	0.015	5.767	-2.580	-2.580	0.000	0.000	0.000	0.000
5	B	8	ILE	0	0.014	0.011	9.003	-2.148	-2.148	0.000	0.000	0.000	0.000
6	B	9	TYR	0	-0.019	-0.023	6.266	-0.717	-0.717	0.000	0.000	0.000	0.000
7	B	10	VAL	0	0.047	0.030	9.342	-1.341	-1.341	0.000	0.000	0.000	0.000
8	B	11	TYR	0	0.015	0.006	11.969	-1.440	-1.440	0.000	0.000	0.000	0.000
9	B	12	LYS	1	0.808	0.900	12.837	-18.244	-18.244	0.000	0.000	0.000	0.000
10	B	13	VAL	0	0.042	0.028	13.921	-0.762	-0.762	0.000	0.000	0.000	0.000
11	B	14	LEU	0	-0.036	-0.015	16.180	-0.662	-0.662	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.755	0.863	18.244	-14.461	-14.461	0.000	0.000	0.000	0.000
13	B	16	GLN	0	-0.022	-0.003	17.910	-0.163	-0.163	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.012	0.014	19.827	-0.435	-0.435	0.000	0.000	0.000	0.000
15	B	18	HIS	0	-0.046	-0.022	22.057	-0.660	-0.660	0.000	0.000	0.000	0.000
16	B	19	PRO	0	0.027	0.024	23.201	0.394	0.394	0.000	0.000	0.000	0.000
17	B	20	ASP	-1	-0.859	-0.919	23.933	11.036	11.036	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.075	-0.021	22.034	-0.196	-0.196	0.000	0.000	0.000	0.000
19	B	22	GLY	0	0.009	0.008	20.914	0.494	0.494	0.000	0.000	0.000	0.000
20	B	23	ILE	0	0.003	-0.003	14.722	-0.049	-0.049	0.000	0.000	0.000	0.000
21	B	24	SER	0	0.002	-0.021	16.951	-0.278	-0.278	0.000	0.000	0.000	0.000
22	B	25	SER	0	0.046	0.010	13.734	0.417	0.417	0.000	0.000	0.000	0.000
23	B	26	LYS	1	1.007	1.007	12.344	-16.854	-16.854	0.000	0.000	0.000	0.000
24	B	27	ALA	0	0.012	0.012	12.857	0.867	0.867	0.000	0.000	0.000	0.000
25	B	28	MET	0	0.019	0.027	10.005	0.973	0.973	0.000	0.000	0.000	0.000
26	B	29	GLY	0	0.020	0.012	8.330	1.959	1.959	0.000	0.000	0.000	0.000
27	B	30	ILE	0	0.001	0.008	8.245	2.491	2.491	0.000	0.000	0.000	0.000
28	B	31	MET	0	0.013	0.010	10.013	0.601	0.601	0.000	0.000	0.000	0.000
29	B	32	ASN	0	0.002	-0.005	3.130	-3.470	-2.927	0.016	-0.267	-0.292	0.002
30	B	33	SER	0	-0.011	-0.006	5.667	4.226	4.226	0.000	0.000	0.000	0.000
31	B	34	PHE	0	0.085	0.042	6.647	0.379	0.379	0.000	0.000	0.000	0.000
32	B	35	VAL	0	0.016	0.005	6.778	-0.746	-0.746	0.000	0.000	0.000	0.000
33	B	36	ASN	0	-0.078	-0.068	2.417	-2.178	0.492	2.587	-2.622	-2.635	-0.024
34	B	37	ASP	-1	-0.863	-0.925	5.542	32.026	32.026	0.000	0.000	0.000	0.000
35	B	38	ILE	0	-0.002	-0.003	8.218	-1.990	-1.990	0.000	0.000	0.000	0.000
36	B	39	PHE	0	-0.046	-0.025	5.564	-1.987	-1.987	0.000	0.000	0.000	0.000
37	B	40	GLU	-1	-0.730	-0.832	6.076	35.497	35.497	0.000	0.000	0.000	0.000
38	B	41	ARG	1	0.858	0.943	9.196	-21.033	-21.033	0.000	0.000	0.000	0.000
39	B	42	ILE	0	0.008	0.005	12.184	-1.546	-1.546	0.000	0.000	0.000	0.000
40	B	43	ALA	0	-0.038	-0.025	10.622	-1.299	-1.299	0.000	0.000	0.000	0.000
41	B	44	GLY	0	0.048	0.027	12.588	-0.941	-0.941	0.000	0.000	0.000	0.000
42	B	45	GLU	-1	-0.716	-0.805	14.465	13.083	13.083	0.000	0.000	0.000	0.000
43	B	46	ALA	0	-0.032	-0.023	15.579	-1.015	-1.015	0.000	0.000	0.000	0.000
44	B	47	SER	0	-0.094	-0.057	15.590	-0.976	-0.976	0.000	0.000	0.000	0.000
45	B	48	ARG	1	0.843	0.888	17.595	-13.929	-13.929	0.000	0.000	0.000	0.000
46	B	49	LEU	0	0.010	-0.014	20.173	-0.830	-0.830	0.000	0.000	0.000	0.000
47	B	50	ALA	0	-0.017	-0.009	19.962	-0.635	-0.635	0.000	0.000	0.000	0.000
48	B	51	HIS	1	0.799	0.891	21.011	-13.961	-13.961	0.000	0.000	0.000	0.000
49	B	52	TYR	0	0.037	0.039	24.844	-0.296	-0.296	0.000	0.000	0.000	0.000
50	B	53	ASN	0	-0.037	-0.012	23.377	-0.593	-0.593	0.000	0.000	0.000	0.000
51	B	54	LYS	1	1.014	0.982	27.523	-8.476	-8.476	0.000	0.000	0.000	0.000
52	B	55	ARG	1	0.932	0.973	26.206	-10.587	-10.587	0.000	0.000	0.000	0.000
53	B	56	SER	0	0.012	0.020	23.877	0.374	0.374	0.000	0.000	0.000	0.000
54	B	57	THR	0	-0.062	-0.032	21.537	0.414	0.414	0.000	0.000	0.000	0.000
55	B	58	ILE	0	0.078	0.048	16.200	-0.073	-0.073	0.000	0.000	0.000	0.000
56	B	59	THR	0	-0.105	-0.083	18.995	-0.081	-0.081	0.000	0.000	0.000	0.000
57	B	60	SER	0	0.060	0.013	19.078	0.337	0.337	0.000	0.000	0.000	0.000
58	B	61	ARG	1	0.853	0.931	20.070	-11.454	-11.454	0.000	0.000	0.000	0.000
59	B	62	GLU	-1	-0.697	-0.808	19.735	12.307	12.307	0.000	0.000	0.000	0.000
60	B	63	ILE	0	0.008	0.008	14.475	0.187	0.187	0.000	0.000	0.000	0.000
61	B	64	GLN	0	0.054	0.044	17.950	0.283	0.283	0.000	0.000	0.000	0.000
62	B	65	THR	0	-0.068	-0.046	20.858	-0.367	-0.367	0.000	0.000	0.000	0.000
63	B	66	ALA	0	0.048	0.015	17.385	-0.147	-0.147	0.000	0.000	0.000	0.000
64	B	67	VAL	0	-0.011	-0.010	16.619	0.137	0.137	0.000	0.000	0.000	0.000
65	B	68	ARG	1	0.934	0.958	18.872	-11.272	-11.272	0.000	0.000	0.000	0.000
66	B	69	LEU	0	-0.041	-0.006	21.184	-0.503	-0.503	0.000	0.000	0.000	0.000
67	B	70	LEU	0	-0.046	-0.016	15.538	0.230	0.230	0.000	0.000	0.000	0.000
68	B	71	LEU	0	-0.038	-0.002	16.494	0.599	0.599	0.000	0.000	0.000	0.000
69	B	72	PRO	0	0.013	0.023	20.191	-0.453	-0.453	0.000	0.000	0.000	0.000
70	B	73	GLY	0	0.074	0.028	23.536	0.115	0.115	0.000	0.000	0.000	0.000
71	B	74	GLU	-1	-0.766	-0.881	25.976	10.020	10.020	0.000	0.000	0.000	0.000
72	B	75	LEU	0	0.014	0.012	19.426	0.220	0.220	0.000	0.000	0.000	0.000
73	B	76	ALA	0	-0.028	-0.016	21.331	0.371	0.371	0.000	0.000	0.000	0.000
74	B	77	LYS	1	0.776	0.864	22.554	-9.875	-9.875	0.000	0.000	0.000	0.000
75	B	78	HIS	0	-0.015	-0.011	23.143	-0.350	-0.350	0.000	0.000	0.000	0.000
76	B	79	ALA	0	0.024	0.012	18.865	0.180	0.180	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.039	-0.022	20.438	0.096	0.096	0.000	0.000	0.000	0.000
78	B	81	SER	0	-0.008	0.007	22.794	-0.317	-0.317	0.000	0.000	0.000	0.000
79	B	82	GLU	-1	-0.754	-0.855	19.743	11.683	11.683	0.000	0.000	0.000	0.000
80	B	83	GLY	0	0.020	0.002	18.814	0.176	0.176	0.000	0.000	0.000	0.000
81	B	84	THR	0	-0.029	-0.030	19.695	-0.108	-0.108	0.000	0.000	0.000	0.000
82	B	85	LYS	1	0.824	0.911	22.995	-11.495	-11.495	0.000	0.000	0.000	0.000
83	B	86	ALA	0	0.008	0.012	18.665	-0.210	-0.210	0.000	0.000	0.000	0.000
84	B	87	VAL	0	-0.032	-0.029	19.588	-0.102	-0.102	0.000	0.000	0.000	0.000
85	B	88	THR	0	0.015	0.017	21.685	-0.355	-0.355	0.000	0.000	0.000	0.000
86	B	89	LYS	1	0.943	0.995	23.133	-10.876	-10.876	0.000	0.000	0.000	0.000
87	B	90	TYR	0	-0.001	0.012	20.540	-0.150	-0.150	0.000	0.000	0.000	0.000
88	B	91	THR	0	-0.052	-0.058	22.657	-0.303	-0.303	0.000	0.000	0.000	0.000
89	B	92	SER	0	-0.009	-0.015	25.234	-0.227	-0.227	0.000	0.000	0.000	0.000
90	B	93	SER	0	0.006	-0.006	26.259	-0.203	-0.203	0.000	0.000	0.000	0.000
91	B	94	LYS	1	0.851	0.924	23.492	-10.365	-10.365	0.000	0.000	0.000	0.000
92	B	95	GLN	0	0.026	0.018	22.398	0.627	0.627	0.000	0.000	0.000	0.000
93	B	96	ARG	1	0.984	0.970	15.802	-14.404	-14.404	0.000	0.000	0.000	0.000
94	B	97	ALA	0	-0.035	-0.018	17.790	0.586	0.586	0.000	0.000	0.000	0.000
95	B	98	GLY	0	0.030	0.030	18.916	0.063	0.063	0.000	0.000	0.000	0.000
96	B	99	LEU	0	-0.031	0.001	14.470	0.081	0.081	0.000	0.000	0.000	0.000
97	B	100	GLN	0	0.029	0.023	14.175	0.623	0.623	0.000	0.000	0.000	0.000
98	B	101	PHE	0	0.084	0.031	7.763	1.288	1.288	0.000	0.000	0.000	0.000
99	B	102	PRO	0	-0.017	0.012	6.586	-1.267	-1.267	0.000	0.000	0.000	0.000
100	B	103	VAL	0	0.049	0.011	8.715	1.109	1.109	0.000	0.000	0.000	0.000
101	B	104	GLY	0	-0.004	-0.002	11.031	0.040	0.040	0.000	0.000	0.000	0.000
102	B	105	ARG	1	0.841	0.910	3.067	-38.441	-37.853	0.056	-0.233	-0.411	0.001
103	B	106	ILE	0	0.054	0.034	7.140	0.681	0.681	0.000	0.000	0.000	0.000
104	B	107	HIS	0	0.034	0.003	8.080	0.367	0.367	0.000	0.000	0.000	0.000
105	B	108	ARG	1	0.874	0.934	8.548	-23.397	-23.397	0.000	0.000	0.000	0.000
106	B	109	HIS	0	0.013	0.005	3.900	-1.284	-1.085	0.000	-0.037	-0.161	0.000
107	B	110	LEU	0	0.045	0.026	7.570	-0.416	-0.416	0.000	0.000	0.000	0.000
108	B	111	LYS	1	0.822	0.904	10.995	-18.799	-18.799	0.000	0.000	0.000	0.000
109	B	112	SER	0	-0.075	-0.036	8.544	0.192	0.192	0.000	0.000	0.000	0.000
110	B	113	ARG	1	0.861	0.888	6.236	-35.191	-35.191	0.000	0.000	0.000	0.000
111	B	114	THR	0	-0.037	-0.003	12.251	-1.171	-1.171	0.000	0.000	0.000	0.000
112	B	115	THR	0	0.065	0.043	15.766	-0.141	-0.141	0.000	0.000	0.000	0.000
113	B	116	SER	0	-0.044	-0.026	18.785	-0.956	-0.956	0.000	0.000	0.000	0.000
114	B	117	HIS	0	0.070	0.034	20.023	0.823	0.823	0.000	0.000	0.000	0.000
115	B	118	GLY	0	-0.011	0.020	22.293	-0.269	-0.269	0.000	0.000	0.000	0.000
116	B	119	ARG	1	0.926	0.955	19.461	-11.069	-11.069	0.000	0.000	0.000	0.000
117	B	120	VAL	0	0.092	0.045	14.247	-0.333	-0.333	0.000	0.000	0.000	0.000
118	B	121	GLY	0	-0.015	-0.006	17.533	-0.193	-0.193	0.000	0.000	0.000	0.000
119	B	122	ALA	0	0.017	-0.006	16.448	0.609	0.609	0.000	0.000	0.000	0.000
120	B	123	THR	0	0.028	0.003	16.610	0.592	0.592	0.000	0.000	0.000	0.000
121	B	124	ALA	0	0.068	0.048	15.665	0.037	0.037	0.000	0.000	0.000	0.000
122	B	125	ALA	0	0.008	0.011	12.196	0.642	0.642	0.000	0.000	0.000	0.000
123	B	126	VAL	0	-0.039	-0.021	13.005	0.556	0.556	0.000	0.000	0.000	0.000
124	B	127	TYR	0	0.031	-0.002	15.606	0.241	0.241	0.000	0.000	0.000	0.000
125	B	128	SER	0	0.014	-0.017	11.373	0.214	0.214	0.000	0.000	0.000	0.000
126	B	129	ALA	0	-0.043	-0.022	11.109	0.663	0.663	0.000	0.000	0.000	0.000
127	B	130	ALA	0	0.032	0.016	12.102	0.248	0.248	0.000	0.000	0.000	0.000
128	B	131	ILE	0	0.003	0.014	14.269	-0.218	-0.218	0.000	0.000	0.000	0.000
129	B	132	LEU	0	0.004	0.009	7.960	0.161	0.161	0.000	0.000	0.000	0.000
130	B	133	GLU	-1	-0.827	-0.904	12.013	16.582	16.582	0.000	0.000	0.000	0.000
131	B	134	TYR	0	-0.046	-0.059	13.818	-0.036	-0.036	0.000	0.000	0.000	0.000
132	B	135	LEU	0	0.044	0.016	13.969	-0.225	-0.225	0.000	0.000	0.000	0.000
133	B	136	THR	0	-0.067	-0.052	12.069	0.705	0.705	0.000	0.000	0.000	0.000
134	B	137	ALA	0	0.001	-0.010	14.310	-0.249	-0.249	0.000	0.000	0.000	0.000
135	B	138	GLU	-1	-0.790	-0.854	17.888	12.473	12.473	0.000	0.000	0.000	0.000
136	B	139	VAL	0	0.001	0.001	15.964	-0.336	-0.336	0.000	0.000	0.000	0.000
137	B	140	LEU	0	-0.039	-0.035	14.930	-0.284	-0.284	0.000	0.000	0.000	0.000
138	B	141	GLU	-1	-0.895	-0.950	18.705	11.441	11.441	0.000	0.000	0.000	0.000
139	B	142	LEU	0	0.064	0.042	21.901	-0.526	-0.526	0.000	0.000	0.000	0.000
140	B	143	ALA	0	-0.006	-0.007	19.821	-0.328	-0.328	0.000	0.000	0.000	0.000
141	B	144	GLY	0	-0.034	-0.038	21.809	-0.282	-0.282	0.000	0.000	0.000	0.000
142	B	145	ASN	0	-0.006	-0.011	23.730	-0.724	-0.724	0.000	0.000	0.000	0.000
143	B	146	ALA	0	0.007	0.028	24.494	-0.367	-0.367	0.000	0.000	0.000	0.000
144	B	147	SER	0	-0.102	-0.098	26.440	0.045	0.045	0.000	0.000	0.000	0.000
145	B	148	LYS	1	0.956	0.965	29.882	-8.599	-8.599	0.000	0.000	0.000	0.000
146	B	149	ASP	-1	-0.855	-0.921	33.370	8.113	8.113	0.000	0.000	0.000	0.000
147	B	150	LEU	0	-0.004	0.023	32.747	0.173	0.173	0.000	0.000	0.000	0.000
148	B	151	LYS	1	0.927	0.984	26.431	-10.769	-10.769	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.028	-0.008	23.840	0.021	0.021	0.000	0.000	0.000	0.000
150	B	153	LYS	1	1.019	1.012	26.270	-9.597	-9.597	0.000	0.000	0.000	0.000
151	B	154	ARG	1	0.910	0.958	20.952	-12.947	-12.947	0.000	0.000	0.000	0.000
152	B	155	ILE	0	0.057	0.042	17.849	-0.187	-0.187	0.000	0.000	0.000	0.000
153	B	156	THR	0	-0.024	-0.041	18.742	0.595	0.595	0.000	0.000	0.000	0.000
154	B	157	PRO	0	0.038	-0.007	16.372	-0.061	-0.061	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.920	0.989	18.336	-11.558	-11.558	0.000	0.000	0.000	0.000
156	B	159	HIS	0	0.030	0.034	20.820	0.250	0.250	0.000	0.000	0.000	0.000
157	B	160	LEU	0	0.038	0.021	14.642	-0.152	-0.152	0.000	0.000	0.000	0.000
158	B	161	GLN	0	0.014	0.017	18.744	-0.543	-0.543	0.000	0.000	0.000	0.000
159	B	162	LEU	0	-0.022	-0.022	20.574	-0.308	-0.308	0.000	0.000	0.000	0.000
160	B	163	ALA	0	0.015	0.019	20.261	-0.367	-0.367	0.000	0.000	0.000	0.000
161	B	164	ILE	0	-0.018	-0.015	16.037	-0.116	-0.116	0.000	0.000	0.000	0.000
162	B	165	ARG	1	0.873	0.926	20.483	-12.232	-12.232	0.000	0.000	0.000	0.000
163	B	166	GLY	0	-0.013	-0.004	23.344	-0.503	-0.503	0.000	0.000	0.000	0.000
164	B	167	ASP	-1	-0.814	-0.908	23.467	11.872	11.872	0.000	0.000	0.000	0.000
165	B	168	GLU	-1	-0.929	-0.952	24.233	10.654	10.654	0.000	0.000	0.000	0.000
166	B	169	GLU	-1	-0.771	-0.876	23.094	12.006	12.006	0.000	0.000	0.000	0.000
167	B	170	LEU	0	0.007	-0.014	18.112	0.827	0.827	0.000	0.000	0.000	0.000
168	B	171	ASP	-1	-0.826	-0.887	19.488	13.723	13.723	0.000	0.000	0.000	0.000
169	B	172	SER	0	-0.025	-0.021	20.907	0.438	0.438	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.023	0.017	16.166	0.459	0.459	0.000	0.000	0.000	0.000
171	B	174	ILE	0	-0.026	-0.006	14.632	1.008	1.008	0.000	0.000	0.000	0.000
172	B	175	LYS	1	0.805	0.888	16.134	-12.258	-12.258	0.000	0.000	0.000	0.000
173	B	176	ALA	0	0.032	0.023	18.229	0.298	0.298	0.000	0.000	0.000	0.000
174	B	177	THR	0	-0.082	-0.055	12.003	0.514	0.514	0.000	0.000	0.000	0.000
175	B	178	ILE	0	-0.033	-0.022	12.467	1.108	1.108	0.000	0.000	0.000	0.000
176	B	179	ALA	0	-0.039	0.000	14.702	0.156	0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLU)