FMO DATABASE

FMODB ID: N947Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1757860.487929
FMO2-HF: Nuclear repulsion	1691143.590642
FMO2-HF: Total energy	-66716.897288
FMO2-MP2: Total energy	-66915.307224

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.
-190.657	-183.987	2.262	-4.024	-4.907	-0.018

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 : -0.892 / q_NPA : -0.934

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	-0.013	-0.043	3.239	-6.906	-4.730	0.024	-0.995	-1.205	0.002
4	B	7	SER	0	0.066	0.022	6.338	-2.680	-2.680	0.000	0.000	0.000	0.000
5	B	8	ILE	0	-0.009	0.003	9.318	-2.158	-2.158	0.000	0.000	0.000	0.000
6	B	9	TYR	0	-0.032	-0.037	7.418	-1.047	-1.047	0.000	0.000	0.000	0.000
7	B	10	VAL	0	0.067	0.037	9.684	-1.373	-1.373	0.000	0.000	0.000	0.000
8	B	11	TYR	0	-0.010	-0.003	12.331	-1.448	-1.448	0.000	0.000	0.000	0.000
9	B	12	LYS	1	0.930	0.963	14.114	-18.413	-18.413	0.000	0.000	0.000	0.000
10	B	13	VAL	0	0.063	0.037	14.741	-0.737	-0.737	0.000	0.000	0.000	0.000
11	B	14	LEU	0	-0.020	-0.008	16.651	-0.654	-0.654	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.769	0.885	18.608	-14.202	-14.202	0.000	0.000	0.000	0.000
13	B	16	GLN	0	-0.012	-0.002	19.128	-0.129	-0.129	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.027	0.020	20.444	-0.455	-0.455	0.000	0.000	0.000	0.000
15	B	18	HIS	0	-0.077	-0.029	22.541	-0.640	-0.640	0.000	0.000	0.000	0.000
16	B	19	PRO	0	0.027	0.017	23.624	0.381	0.381	0.000	0.000	0.000	0.000
17	B	20	ASP	-1	-0.894	-0.934	24.817	10.907	10.907	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.043	-0.011	22.319	-0.259	-0.259	0.000	0.000	0.000	0.000
19	B	22	GLY	0	-0.014	-0.005	20.850	0.484	0.484	0.000	0.000	0.000	0.000
20	B	23	ILE	0	0.010	-0.007	14.487	-0.138	-0.138	0.000	0.000	0.000	0.000
21	B	24	SER	0	-0.017	-0.008	17.597	0.413	0.413	0.000	0.000	0.000	0.000
22	B	25	SER	0	0.084	0.020	14.248	0.581	0.581	0.000	0.000	0.000	0.000
23	B	26	LYS	1	0.985	0.997	12.798	-16.541	-16.541	0.000	0.000	0.000	0.000
24	B	27	ALA	0	0.005	0.002	13.055	1.011	1.011	0.000	0.000	0.000	0.000
25	B	28	MET	0	0.031	0.025	10.156	0.927	0.927	0.000	0.000	0.000	0.000
26	B	29	GLY	0	0.001	0.003	8.532	1.951	1.951	0.000	0.000	0.000	0.000
27	B	30	ILE	0	0.008	-0.001	8.327	2.563	2.563	0.000	0.000	0.000	0.000
28	B	31	MET	0	0.024	0.015	10.060	0.703	0.703	0.000	0.000	0.000	0.000
29	B	32	ASN	0	0.014	0.016	3.108	-2.718	-2.200	0.015	-0.242	-0.291	0.002
30	B	33	SER	0	0.022	0.017	5.717	4.903	4.903	0.000	0.000	0.000	0.000
31	B	34	PHE	0	0.051	0.033	6.686	0.307	0.307	0.000	0.000	0.000	0.000
32	B	35	VAL	0	0.011	-0.005	6.827	-0.549	-0.549	0.000	0.000	0.000	0.000
33	B	36	ASN	0	-0.076	-0.072	2.572	-4.249	-0.536	2.219	-2.690	-3.242	-0.023
34	B	37	ASP	-1	-0.837	-0.907	5.450	34.519	34.519	0.000	0.000	0.000	0.000
35	B	38	ILE	0	-0.020	-0.009	8.006	-2.329	-2.329	0.000	0.000	0.000	0.000
36	B	39	PHE	0	-0.054	-0.038	5.664	-2.124	-2.124	0.000	0.000	0.000	0.000
37	B	40	GLU	-1	-0.797	-0.904	6.055	34.660	34.660	0.000	0.000	0.000	0.000
38	B	41	ARG	1	0.946	0.983	9.178	-20.993	-20.993	0.000	0.000	0.000	0.000
39	B	42	ILE	0	0.008	0.010	12.268	-1.534	-1.534	0.000	0.000	0.000	0.000
40	B	43	ALA	0	-0.032	-0.020	10.682	-1.358	-1.358	0.000	0.000	0.000	0.000
41	B	44	GLY	0	0.033	0.018	12.610	-0.942	-0.942	0.000	0.000	0.000	0.000
42	B	45	GLU	-1	-0.804	-0.889	14.585	13.544	13.544	0.000	0.000	0.000	0.000
43	B	46	ALA	0	-0.024	-0.027	15.842	-1.022	-1.022	0.000	0.000	0.000	0.000
44	B	47	SER	0	-0.075	-0.041	15.896	-0.940	-0.940	0.000	0.000	0.000	0.000
45	B	48	ARG	1	0.894	0.946	17.863	-14.018	-14.018	0.000	0.000	0.000	0.000
46	B	49	LEU	0	0.009	-0.006	20.444	-0.781	-0.781	0.000	0.000	0.000	0.000
47	B	50	ALA	0	0.015	0.011	20.355	-0.625	-0.625	0.000	0.000	0.000	0.000
48	B	51	HIS	1	0.812	0.896	21.315	-13.884	-13.884	0.000	0.000	0.000	0.000
49	B	52	TYR	0	0.036	0.033	24.974	-0.427	-0.427	0.000	0.000	0.000	0.000
50	B	53	ASN	0	-0.056	-0.012	23.471	-0.610	-0.610	0.000	0.000	0.000	0.000
51	B	54	LYS	1	1.001	0.979	27.667	-8.643	-8.643	0.000	0.000	0.000	0.000
52	B	55	ARG	1	0.944	0.975	25.248	-10.714	-10.714	0.000	0.000	0.000	0.000
53	B	56	SER	0	0.017	0.031	23.656	0.333	0.333	0.000	0.000	0.000	0.000
54	B	57	THR	0	-0.080	-0.040	21.366	0.292	0.292	0.000	0.000	0.000	0.000
55	B	58	ILE	0	0.083	0.050	15.992	-0.178	-0.178	0.000	0.000	0.000	0.000
56	B	59	THR	0	-0.125	-0.080	18.721	-0.049	-0.049	0.000	0.000	0.000	0.000
57	B	60	SER	0	0.044	0.001	19.351	0.310	0.310	0.000	0.000	0.000	0.000
58	B	61	ARG	1	0.952	0.987	20.357	-11.051	-11.051	0.000	0.000	0.000	0.000
59	B	62	GLU	-1	-0.775	-0.898	19.796	12.408	12.408	0.000	0.000	0.000	0.000
60	B	63	ILE	0	-0.001	0.006	14.813	0.179	0.179	0.000	0.000	0.000	0.000
61	B	64	GLN	0	0.039	0.027	18.332	0.264	0.264	0.000	0.000	0.000	0.000
62	B	65	THR	0	-0.038	-0.020	21.233	-0.328	-0.328	0.000	0.000	0.000	0.000
63	B	66	ALA	0	0.041	0.016	17.504	-0.124	-0.124	0.000	0.000	0.000	0.000
64	B	67	VAL	0	-0.008	-0.008	17.041	0.191	0.191	0.000	0.000	0.000	0.000
65	B	68	ARG	1	0.937	0.960	19.173	-11.190	-11.190	0.000	0.000	0.000	0.000
66	B	69	LEU	0	-0.050	-0.013	21.098	-0.349	-0.349	0.000	0.000	0.000	0.000
67	B	70	LEU	0	-0.047	-0.012	15.722	0.167	0.167	0.000	0.000	0.000	0.000
68	B	71	LEU	0	-0.036	-0.010	16.586	0.431	0.431	0.000	0.000	0.000	0.000
69	B	72	PRO	0	0.042	0.032	20.422	-0.517	-0.517	0.000	0.000	0.000	0.000
70	B	73	GLY	0	0.033	0.003	23.664	0.080	0.080	0.000	0.000	0.000	0.000
71	B	74	GLU	-1	-0.834	-0.917	26.064	10.042	10.042	0.000	0.000	0.000	0.000
72	B	75	LEU	0	0.026	0.021	19.826	0.218	0.218	0.000	0.000	0.000	0.000
73	B	76	ALA	0	-0.007	0.007	21.799	0.303	0.303	0.000	0.000	0.000	0.000
74	B	77	LYS	1	0.813	0.887	22.848	-10.031	-10.031	0.000	0.000	0.000	0.000
75	B	78	HIS	0	0.012	0.017	23.501	-0.323	-0.323	0.000	0.000	0.000	0.000
76	B	79	ALA	0	0.036	0.019	19.239	0.123	0.123	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.036	-0.018	20.861	0.150	0.150	0.000	0.000	0.000	0.000
78	B	81	SER	0	-0.014	0.007	22.967	-0.217	-0.217	0.000	0.000	0.000	0.000
79	B	82	GLU	-1	-0.833	-0.924	20.413	11.964	11.964	0.000	0.000	0.000	0.000
80	B	83	GLY	0	-0.007	-0.008	19.661	0.167	0.167	0.000	0.000	0.000	0.000
81	B	84	THR	0	-0.042	-0.029	20.542	-0.121	-0.121	0.000	0.000	0.000	0.000
82	B	85	LYS	1	0.914	0.959	23.628	-11.544	-11.544	0.000	0.000	0.000	0.000
83	B	86	ALA	0	0.000	0.008	19.410	-0.209	-0.209	0.000	0.000	0.000	0.000
84	B	87	VAL	0	-0.032	-0.032	20.103	-0.071	-0.071	0.000	0.000	0.000	0.000
85	B	88	THR	0	0.024	0.016	22.208	-0.311	-0.311	0.000	0.000	0.000	0.000
86	B	89	LYS	1	0.978	1.000	23.574	-11.440	-11.440	0.000	0.000	0.000	0.000
87	B	90	TYR	0	-0.012	-0.003	20.721	-0.106	-0.106	0.000	0.000	0.000	0.000
88	B	91	THR	0	-0.087	-0.060	23.322	-0.274	-0.274	0.000	0.000	0.000	0.000
89	B	92	SER	0	-0.001	0.010	25.860	-0.268	-0.268	0.000	0.000	0.000	0.000
90	B	93	SER	0	0.018	0.008	27.028	-0.206	-0.206	0.000	0.000	0.000	0.000
91	B	94	LYS	1	0.896	0.951	23.809	-10.492	-10.492	0.000	0.000	0.000	0.000
92	B	95	GLN	0	0.016	0.021	23.345	0.465	0.465	0.000	0.000	0.000	0.000
93	B	96	ARG	1	0.948	0.947	15.771	-14.247	-14.247	0.000	0.000	0.000	0.000
94	B	97	ALA	0	-0.012	-0.008	18.351	0.582	0.582	0.000	0.000	0.000	0.000
95	B	98	GLY	0	-0.005	0.006	19.313	0.165	0.165	0.000	0.000	0.000	0.000
96	B	99	LEU	0	-0.026	0.003	15.118	0.056	0.056	0.000	0.000	0.000	0.000
97	B	100	GLN	0	0.025	0.016	14.859	0.576	0.576	0.000	0.000	0.000	0.000
98	B	101	PHE	0	0.011	0.008	8.410	1.336	1.336	0.000	0.000	0.000	0.000
99	B	102	PRO	0	-0.028	-0.002	7.320	-1.243	-1.243	0.000	0.000	0.000	0.000
100	B	103	VAL	0	0.077	0.016	9.144	1.003	1.003	0.000	0.000	0.000	0.000
101	B	104	GLY	0	-0.018	-0.004	11.283	0.024	0.024	0.000	0.000	0.000	0.000
102	B	105	ARG	1	0.928	0.954	3.525	-36.325	-36.062	0.004	-0.097	-0.169	0.001
103	B	106	ILE	0	0.074	0.052	7.019	0.939	0.939	0.000	0.000	0.000	0.000
104	B	107	HIS	0	-0.034	-0.029	8.136	0.294	0.294	0.000	0.000	0.000	0.000
105	B	108	ARG	1	0.922	0.950	8.228	-22.655	-22.655	0.000	0.000	0.000	0.000
106	B	109	HIS	0	0.021	0.017	5.103	-0.640	-0.640	0.000	0.000	0.000	0.000
107	B	110	LEU	0	0.049	0.025	7.576	-0.261	-0.261	0.000	0.000	0.000	0.000
108	B	111	LYS	1	0.866	0.932	10.884	-18.107	-18.107	0.000	0.000	0.000	0.000
109	B	112	SER	0	-0.060	-0.025	9.036	-0.103	-0.103	0.000	0.000	0.000	0.000
110	B	113	ARG	1	0.935	0.958	7.071	-33.352	-33.352	0.000	0.000	0.000	0.000
111	B	114	THR	0	-0.058	-0.004	12.547	-1.120	-1.120	0.000	0.000	0.000	0.000
112	B	115	THR	0	0.076	0.047	15.918	-0.313	-0.313	0.000	0.000	0.000	0.000
113	B	116	SER	0	-0.045	-0.031	18.898	-0.895	-0.895	0.000	0.000	0.000	0.000
114	B	117	HIS	0	0.075	0.037	20.289	0.721	0.721	0.000	0.000	0.000	0.000
115	B	118	GLY	0	-0.001	0.028	22.094	-0.360	-0.360	0.000	0.000	0.000	0.000
116	B	119	ARG	1	0.916	0.949	19.610	-10.980	-10.980	0.000	0.000	0.000	0.000
117	B	120	VAL	0	0.079	0.040	14.116	-0.184	-0.184	0.000	0.000	0.000	0.000
118	B	121	GLY	0	-0.039	-0.021	17.365	-0.184	-0.184	0.000	0.000	0.000	0.000
119	B	122	ALA	0	0.036	-0.001	16.838	0.555	0.555	0.000	0.000	0.000	0.000
120	B	123	THR	0	0.019	0.000	17.005	0.582	0.582	0.000	0.000	0.000	0.000
121	B	124	ALA	0	0.066	0.048	15.829	0.025	0.025	0.000	0.000	0.000	0.000
122	B	125	ALA	0	0.006	0.002	12.572	0.670	0.670	0.000	0.000	0.000	0.000
123	B	126	VAL	0	-0.052	-0.022	13.443	0.565	0.565	0.000	0.000	0.000	0.000
124	B	127	TYR	0	0.044	0.007	16.084	0.212	0.212	0.000	0.000	0.000	0.000
125	B	128	SER	0	0.023	0.004	11.716	0.189	0.189	0.000	0.000	0.000	0.000
126	B	129	ALA	0	-0.035	-0.019	11.782	0.714	0.714	0.000	0.000	0.000	0.000
127	B	130	ALA	0	0.013	0.008	12.741	0.180	0.180	0.000	0.000	0.000	0.000
128	B	131	ILE	0	0.002	0.014	14.257	-0.185	-0.185	0.000	0.000	0.000	0.000
129	B	132	LEU	0	0.000	-0.006	8.371	0.140	0.140	0.000	0.000	0.000	0.000
130	B	133	GLU	-1	-0.886	-0.941	12.433	15.952	15.952	0.000	0.000	0.000	0.000
131	B	134	TYR	0	0.026	0.010	14.611	-0.065	-0.065	0.000	0.000	0.000	0.000
132	B	135	LEU	0	0.058	0.022	14.115	-0.220	-0.220	0.000	0.000	0.000	0.000
133	B	136	THR	0	-0.057	-0.033	12.438	0.586	0.586	0.000	0.000	0.000	0.000
134	B	137	ALA	0	-0.007	-0.016	14.732	-0.266	-0.266	0.000	0.000	0.000	0.000
135	B	138	GLU	-1	-0.871	-0.924	18.291	12.382	12.382	0.000	0.000	0.000	0.000
136	B	139	VAL	0	-0.016	-0.001	16.118	-0.298	-0.298	0.000	0.000	0.000	0.000
137	B	140	LEU	0	-0.069	-0.058	15.407	-0.347	-0.347	0.000	0.000	0.000	0.000
138	B	141	GLU	-1	-0.916	-0.949	19.239	11.296	11.296	0.000	0.000	0.000	0.000
139	B	142	LEU	0	0.087	0.048	22.425	-0.500	-0.500	0.000	0.000	0.000	0.000
140	B	143	ALA	0	-0.031	-0.019	20.228	-0.297	-0.297	0.000	0.000	0.000	0.000
141	B	144	GLY	0	-0.046	-0.036	22.209	-0.302	-0.302	0.000	0.000	0.000	0.000
142	B	145	ASN	0	-0.003	0.001	24.021	-0.609	-0.609	0.000	0.000	0.000	0.000
143	B	146	ALA	0	-0.009	0.013	25.077	-0.372	-0.372	0.000	0.000	0.000	0.000
144	B	147	SER	0	-0.111	-0.106	26.980	0.034	0.034	0.000	0.000	0.000	0.000
145	B	148	LYS	1	0.955	0.971	30.272	-8.588	-8.588	0.000	0.000	0.000	0.000
146	B	149	ASP	-1	-0.903	-0.934	33.681	8.043	8.043	0.000	0.000	0.000	0.000
147	B	150	LEU	0	0.012	0.021	32.862	0.086	0.086	0.000	0.000	0.000	0.000
148	B	151	LYS	1	1.028	1.029	28.733	-10.115	-10.115	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.002	0.003	24.408	0.010	0.010	0.000	0.000	0.000	0.000
150	B	153	LYS	1	0.978	0.980	26.705	-9.596	-9.596	0.000	0.000	0.000	0.000
151	B	154	ARG	1	0.933	0.962	20.957	-12.851	-12.851	0.000	0.000	0.000	0.000
152	B	155	ILE	0	0.061	0.051	18.342	-0.204	-0.204	0.000	0.000	0.000	0.000
153	B	156	THR	0	-0.045	-0.040	19.189	0.710	0.710	0.000	0.000	0.000	0.000
154	B	157	PRO	0	0.025	-0.016	16.584	-0.022	-0.022	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.983	1.007	18.489	-11.418	-11.418	0.000	0.000	0.000	0.000
156	B	159	HIS	0	0.045	0.021	21.349	0.216	0.216	0.000	0.000	0.000	0.000
157	B	160	LEU	0	0.029	0.016	14.809	-0.168	-0.168	0.000	0.000	0.000	0.000
158	B	161	GLN	0	-0.002	0.005	19.033	-0.378	-0.378	0.000	0.000	0.000	0.000
159	B	162	LEU	0	-0.040	-0.025	20.894	-0.270	-0.270	0.000	0.000	0.000	0.000
160	B	163	ALA	0	0.025	0.022	20.508	-0.319	-0.319	0.000	0.000	0.000	0.000
161	B	164	ILE	0	0.004	0.003	16.419	-0.062	-0.062	0.000	0.000	0.000	0.000
162	B	165	ARG	1	0.911	0.947	20.828	-12.329	-12.329	0.000	0.000	0.000	0.000
163	B	166	GLY	0	-0.053	-0.021	23.525	-0.426	-0.426	0.000	0.000	0.000	0.000
164	B	167	ASP	-1	-0.820	-0.900	23.165	11.978	11.978	0.000	0.000	0.000	0.000
165	B	168	GLU	-1	-0.916	-0.961	24.064	10.638	10.638	0.000	0.000	0.000	0.000
166	B	169	GLU	-1	-0.794	-0.908	23.399	11.886	11.886	0.000	0.000	0.000	0.000
167	B	170	LEU	0	-0.021	-0.019	18.332	0.861	0.861	0.000	0.000	0.000	0.000
168	B	171	ASP	-1	-0.842	-0.902	19.315	14.034	14.034	0.000	0.000	0.000	0.000
169	B	172	SER	0	-0.025	-0.017	20.651	0.480	0.480	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.010	0.007	15.874	0.400	0.400	0.000	0.000	0.000	0.000
171	B	174	ILE	0	-0.026	-0.017	14.596	1.070	1.070	0.000	0.000	0.000	0.000
172	B	175	LYS	1	0.833	0.903	16.140	-12.241	-12.241	0.000	0.000	0.000	0.000
173	B	176	ALA	0	0.003	0.006	18.332	0.204	0.204	0.000	0.000	0.000	0.000
174	B	177	THR	0	-0.112	-0.057	11.767	0.533	0.533	0.000	0.000	0.000	0.000
175	B	178	ILE	0	-0.021	-0.007	12.309	1.213	1.213	0.000	0.000	0.000	0.000
176	B	179	ALA	0	-0.050	-0.004	14.493	0.318	0.318	0.000	0.000	0.000	0.000

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