FMO DATABASE

FMODB ID: JL1R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1760476.356237
FMO2-HF: Nuclear repulsion	1693758.888666
FMO2-HF: Total energy	-66717.467571
FMO2-MP2: Total energy	-66915.981333

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.
-193.539	-187.211	1.901	-3.605	-4.623	-0.017

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 : -0.902 / q_NPA : -0.946

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	-0.025	2.850	-7.861	-5.464	0.187	-1.145	-1.437	-0.001
4	B	7	SER	0	0.070	0.022	6.194	-2.278	-2.278	0.000	0.000	0.000	0.000
5	B	8	ILE	0	-0.001	0.003	9.257	-2.054	-2.054	0.000	0.000	0.000	0.000
6	B	9	TYR	0	-0.019	-0.024	6.785	-0.779	-0.779	0.000	0.000	0.000	0.000
7	B	10	VAL	0	0.055	0.029	9.719	-1.343	-1.343	0.000	0.000	0.000	0.000
8	B	11	TYR	0	0.001	0.001	12.354	-1.403	-1.403	0.000	0.000	0.000	0.000
9	B	12	LYS	1	0.871	0.930	13.358	-17.688	-17.688	0.000	0.000	0.000	0.000
10	B	13	VAL	0	0.038	0.023	14.460	-0.732	-0.732	0.000	0.000	0.000	0.000
11	B	14	LEU	0	-0.019	-0.007	16.656	-0.665	-0.665	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.740	0.854	18.632	-14.088	-14.088	0.000	0.000	0.000	0.000
13	B	16	GLN	0	-0.008	-0.001	18.628	-0.139	-0.139	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.028	0.023	20.332	-0.436	-0.436	0.000	0.000	0.000	0.000
15	B	18	HIS	0	-0.055	-0.024	22.567	-0.643	-0.643	0.000	0.000	0.000	0.000
16	B	19	PRO	0	0.047	0.029	23.649	0.401	0.401	0.000	0.000	0.000	0.000
17	B	20	ASP	-1	-0.897	-0.925	24.714	10.891	10.891	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.052	-0.016	22.549	-0.250	-0.250	0.000	0.000	0.000	0.000
19	B	22	GLY	0	-0.005	0.008	21.129	0.472	0.472	0.000	0.000	0.000	0.000
20	B	23	ILE	0	0.003	-0.010	14.885	-0.125	-0.125	0.000	0.000	0.000	0.000
21	B	24	SER	0	-0.018	-0.004	17.923	0.231	0.231	0.000	0.000	0.000	0.000
22	B	25	SER	0	0.079	0.013	14.642	0.443	0.443	0.000	0.000	0.000	0.000
23	B	26	LYS	1	0.998	1.000	13.146	-16.664	-16.664	0.000	0.000	0.000	0.000
24	B	27	ALA	0	0.000	0.000	13.284	0.979	0.979	0.000	0.000	0.000	0.000
25	B	28	MET	0	0.031	0.030	10.542	1.017	1.017	0.000	0.000	0.000	0.000
26	B	29	GLY	0	0.012	0.009	8.817	1.932	1.932	0.000	0.000	0.000	0.000
27	B	30	ILE	0	0.008	0.005	8.466	2.644	2.644	0.000	0.000	0.000	0.000
28	B	31	MET	0	0.025	0.018	10.025	0.703	0.703	0.000	0.000	0.000	0.000
29	B	32	ASN	0	0.005	0.010	3.225	-3.145	-2.796	0.007	-0.150	-0.206	0.001
30	B	33	SER	0	-0.001	-0.004	5.563	4.768	4.768	0.000	0.000	0.000	0.000
31	B	34	PHE	0	0.078	0.042	6.561	0.180	0.180	0.000	0.000	0.000	0.000
32	B	35	VAL	0	0.005	-0.006	6.807	-0.526	-0.526	0.000	0.000	0.000	0.000
33	B	36	ASN	0	-0.080	-0.072	2.575	-3.220	-0.109	1.695	-2.190	-2.617	-0.018
34	B	37	ASP	-1	-0.852	-0.913	5.661	33.329	33.329	0.000	0.000	0.000	0.000
35	B	38	ILE	0	-0.008	-0.005	8.087	-2.140	-2.140	0.000	0.000	0.000	0.000
36	B	39	PHE	0	-0.052	-0.036	5.515	-2.108	-2.108	0.000	0.000	0.000	0.000
37	B	40	GLU	-1	-0.737	-0.840	5.888	34.993	34.993	0.000	0.000	0.000	0.000
38	B	41	ARG	1	0.864	0.939	8.939	-21.072	-21.072	0.000	0.000	0.000	0.000
39	B	42	ILE	0	0.019	0.010	12.269	-1.477	-1.477	0.000	0.000	0.000	0.000
40	B	43	ALA	0	-0.031	-0.017	10.633	-1.352	-1.352	0.000	0.000	0.000	0.000
41	B	44	GLY	0	0.038	0.020	12.597	-0.921	-0.921	0.000	0.000	0.000	0.000
42	B	45	GLU	-1	-0.738	-0.834	14.236	13.211	13.211	0.000	0.000	0.000	0.000
43	B	46	ALA	0	-0.029	-0.025	15.782	-1.023	-1.023	0.000	0.000	0.000	0.000
44	B	47	SER	0	-0.078	-0.041	15.862	-0.942	-0.942	0.000	0.000	0.000	0.000
45	B	48	ARG	1	0.843	0.892	17.845	-14.076	-14.076	0.000	0.000	0.000	0.000
46	B	49	LEU	0	0.017	-0.005	20.499	-0.809	-0.809	0.000	0.000	0.000	0.000
47	B	50	ALA	0	-0.006	0.003	20.568	-0.627	-0.627	0.000	0.000	0.000	0.000
48	B	51	HIS	1	0.813	0.900	20.961	-14.023	-14.023	0.000	0.000	0.000	0.000
49	B	52	TYR	0	0.033	0.035	24.969	-0.286	-0.286	0.000	0.000	0.000	0.000
50	B	53	ASN	0	-0.074	-0.032	23.700	-0.611	-0.611	0.000	0.000	0.000	0.000
51	B	54	LYS	1	1.006	0.984	27.897	-8.623	-8.623	0.000	0.000	0.000	0.000
52	B	55	ARG	1	0.949	0.972	25.763	-10.618	-10.618	0.000	0.000	0.000	0.000
53	B	56	SER	0	0.029	0.036	23.986	0.341	0.341	0.000	0.000	0.000	0.000
54	B	57	THR	0	-0.067	-0.027	21.592	0.313	0.313	0.000	0.000	0.000	0.000
55	B	58	ILE	0	0.074	0.040	16.290	-0.190	-0.190	0.000	0.000	0.000	0.000
56	B	59	THR	0	-0.126	-0.103	18.888	-0.060	-0.060	0.000	0.000	0.000	0.000
57	B	60	SER	0	0.063	0.012	19.445	0.342	0.342	0.000	0.000	0.000	0.000
58	B	61	ARG	1	0.862	0.934	20.451	-11.336	-11.336	0.000	0.000	0.000	0.000
59	B	62	GLU	-1	-0.706	-0.831	19.992	12.287	12.287	0.000	0.000	0.000	0.000
60	B	63	ILE	0	0.007	0.008	15.023	0.172	0.172	0.000	0.000	0.000	0.000
61	B	64	GLN	0	0.054	0.047	18.324	0.309	0.309	0.000	0.000	0.000	0.000
62	B	65	THR	0	-0.045	-0.026	21.228	-0.335	-0.335	0.000	0.000	0.000	0.000
63	B	66	ALA	0	0.036	0.014	17.498	-0.120	-0.120	0.000	0.000	0.000	0.000
64	B	67	VAL	0	-0.007	-0.008	17.032	0.196	0.196	0.000	0.000	0.000	0.000
65	B	68	ARG	1	0.935	0.961	19.174	-11.198	-11.198	0.000	0.000	0.000	0.000
66	B	69	LEU	0	-0.043	-0.006	21.186	-0.335	-0.335	0.000	0.000	0.000	0.000
67	B	70	LEU	0	-0.039	-0.009	15.604	0.155	0.155	0.000	0.000	0.000	0.000
68	B	71	LEU	0	-0.034	-0.006	16.633	0.416	0.416	0.000	0.000	0.000	0.000
69	B	72	PRO	0	0.030	0.025	20.431	-0.483	-0.483	0.000	0.000	0.000	0.000
70	B	73	GLY	0	0.045	0.007	23.761	0.082	0.082	0.000	0.000	0.000	0.000
71	B	74	GLU	-1	-0.774	-0.883	26.075	10.018	10.018	0.000	0.000	0.000	0.000
72	B	75	LEU	0	0.019	0.024	19.951	0.211	0.211	0.000	0.000	0.000	0.000
73	B	76	ALA	0	-0.017	0.001	21.809	0.313	0.313	0.000	0.000	0.000	0.000
74	B	77	LYS	1	0.769	0.854	22.857	-9.846	-9.846	0.000	0.000	0.000	0.000
75	B	78	HIS	0	-0.011	-0.004	23.619	-0.344	-0.344	0.000	0.000	0.000	0.000
76	B	79	ALA	0	0.027	0.016	19.095	0.129	0.129	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.029	-0.018	20.866	0.150	0.150	0.000	0.000	0.000	0.000
78	B	81	SER	0	-0.003	0.019	22.970	-0.214	-0.214	0.000	0.000	0.000	0.000
79	B	82	GLU	-1	-0.762	-0.868	20.327	11.771	11.771	0.000	0.000	0.000	0.000
80	B	83	GLY	0	0.003	-0.003	19.624	0.168	0.168	0.000	0.000	0.000	0.000
81	B	84	THR	0	-0.038	-0.035	20.512	-0.115	-0.115	0.000	0.000	0.000	0.000
82	B	85	LYS	1	0.827	0.910	23.511	-11.590	-11.590	0.000	0.000	0.000	0.000
83	B	86	ALA	0	0.004	0.011	19.302	-0.197	-0.197	0.000	0.000	0.000	0.000
84	B	87	VAL	0	-0.031	-0.033	20.105	-0.067	-0.067	0.000	0.000	0.000	0.000
85	B	88	THR	0	0.016	0.007	22.181	-0.299	-0.299	0.000	0.000	0.000	0.000
86	B	89	LYS	1	0.953	1.002	23.669	-10.955	-10.955	0.000	0.000	0.000	0.000
87	B	90	TYR	0	-0.015	-0.001	20.867	-0.170	-0.170	0.000	0.000	0.000	0.000
88	B	91	THR	0	-0.077	-0.063	23.261	-0.262	-0.262	0.000	0.000	0.000	0.000
89	B	92	SER	0	-0.007	-0.007	25.840	-0.253	-0.253	0.000	0.000	0.000	0.000
90	B	93	SER	0	-0.006	-0.009	26.913	-0.212	-0.212	0.000	0.000	0.000	0.000
91	B	94	LYS	1	0.893	0.950	23.751	-10.412	-10.412	0.000	0.000	0.000	0.000
92	B	95	GLN	0	0.047	0.038	23.240	0.499	0.499	0.000	0.000	0.000	0.000
93	B	96	ARG	1	0.962	0.951	16.060	-14.084	-14.084	0.000	0.000	0.000	0.000
94	B	97	ALA	0	-0.018	-0.009	18.185	0.583	0.583	0.000	0.000	0.000	0.000
95	B	98	GLY	0	0.010	0.013	19.088	0.175	0.175	0.000	0.000	0.000	0.000
96	B	99	LEU	0	-0.030	0.003	14.933	0.068	0.068	0.000	0.000	0.000	0.000
97	B	100	GLN	0	0.033	0.020	14.610	0.646	0.646	0.000	0.000	0.000	0.000
98	B	101	PHE	0	0.027	0.015	8.208	1.287	1.287	0.000	0.000	0.000	0.000
99	B	102	PRO	0	-0.029	0.000	7.123	-1.214	-1.214	0.000	0.000	0.000	0.000
100	B	103	VAL	0	0.067	0.014	9.033	0.993	0.993	0.000	0.000	0.000	0.000
101	B	104	GLY	0	-0.012	-0.002	11.266	0.058	0.058	0.000	0.000	0.000	0.000
102	B	105	ARG	1	0.887	0.929	3.299	-36.079	-35.746	0.013	-0.109	-0.237	0.001
103	B	106	ILE	0	0.081	0.057	7.093	1.027	1.027	0.000	0.000	0.000	0.000
104	B	107	HIS	0	0.001	-0.015	8.176	0.426	0.426	0.000	0.000	0.000	0.000
105	B	108	ARG	1	0.893	0.934	8.429	-22.681	-22.681	0.000	0.000	0.000	0.000
106	B	109	HIS	0	0.012	0.003	4.545	-1.251	-1.113	-0.001	-0.011	-0.126	0.000
107	B	110	LEU	0	0.048	0.027	7.810	-0.165	-0.165	0.000	0.000	0.000	0.000
108	B	111	LYS	1	0.815	0.905	11.117	-18.883	-18.883	0.000	0.000	0.000	0.000
109	B	112	SER	0	-0.054	-0.018	8.854	0.005	0.005	0.000	0.000	0.000	0.000
110	B	113	ARG	1	0.876	0.905	6.382	-35.102	-35.102	0.000	0.000	0.000	0.000
111	B	114	THR	0	-0.054	-0.006	12.432	-1.131	-1.131	0.000	0.000	0.000	0.000
112	B	115	THR	0	0.076	0.047	15.911	-0.303	-0.303	0.000	0.000	0.000	0.000
113	B	116	SER	0	-0.046	-0.025	18.854	-1.020	-1.020	0.000	0.000	0.000	0.000
114	B	117	HIS	0	0.071	0.032	20.218	0.773	0.773	0.000	0.000	0.000	0.000
115	B	118	GLY	0	-0.001	0.027	22.194	-0.365	-0.365	0.000	0.000	0.000	0.000
116	B	119	ARG	1	0.921	0.952	19.808	-10.966	-10.966	0.000	0.000	0.000	0.000
117	B	120	VAL	0	0.085	0.041	14.289	-0.181	-0.181	0.000	0.000	0.000	0.000
118	B	121	GLY	0	-0.022	-0.005	17.549	-0.168	-0.168	0.000	0.000	0.000	0.000
119	B	122	ALA	0	0.031	-0.003	16.898	0.595	0.595	0.000	0.000	0.000	0.000
120	B	123	THR	0	0.025	-0.001	17.040	0.580	0.580	0.000	0.000	0.000	0.000
121	B	124	ALA	0	0.066	0.051	15.955	0.030	0.030	0.000	0.000	0.000	0.000
122	B	125	ALA	0	0.003	0.006	12.653	0.694	0.694	0.000	0.000	0.000	0.000
123	B	126	VAL	0	-0.045	-0.020	13.434	0.553	0.553	0.000	0.000	0.000	0.000
124	B	127	TYR	0	0.038	-0.002	16.039	0.246	0.246	0.000	0.000	0.000	0.000
125	B	128	SER	0	0.017	-0.009	11.835	0.156	0.156	0.000	0.000	0.000	0.000
126	B	129	ALA	0	-0.043	-0.023	11.695	0.697	0.697	0.000	0.000	0.000	0.000
127	B	130	ALA	0	0.017	0.008	12.666	0.170	0.170	0.000	0.000	0.000	0.000
128	B	131	ILE	0	0.006	0.013	14.507	-0.165	-0.165	0.000	0.000	0.000	0.000
129	B	132	LEU	0	0.009	0.005	8.365	0.138	0.138	0.000	0.000	0.000	0.000
130	B	133	GLU	-1	-0.844	-0.916	12.444	16.076	16.076	0.000	0.000	0.000	0.000
131	B	134	TYR	0	-0.050	-0.056	14.616	-0.050	-0.050	0.000	0.000	0.000	0.000
132	B	135	LEU	0	0.063	0.027	14.112	-0.227	-0.227	0.000	0.000	0.000	0.000
133	B	136	THR	0	-0.062	-0.044	12.527	0.557	0.557	0.000	0.000	0.000	0.000
134	B	137	ALA	0	-0.005	-0.014	14.753	-0.276	-0.276	0.000	0.000	0.000	0.000
135	B	138	GLU	-1	-0.797	-0.858	18.312	12.292	12.292	0.000	0.000	0.000	0.000
136	B	139	VAL	0	-0.018	-0.003	16.038	-0.305	-0.305	0.000	0.000	0.000	0.000
137	B	140	LEU	0	-0.058	-0.049	15.528	-0.350	-0.350	0.000	0.000	0.000	0.000
138	B	141	GLU	-1	-0.911	-0.951	19.239	11.270	11.270	0.000	0.000	0.000	0.000
139	B	142	LEU	0	0.086	0.047	22.342	-0.522	-0.522	0.000	0.000	0.000	0.000
140	B	143	ALA	0	-0.021	-0.013	20.212	-0.301	-0.301	0.000	0.000	0.000	0.000
141	B	144	GLY	0	-0.041	-0.032	22.232	-0.300	-0.300	0.000	0.000	0.000	0.000
142	B	145	ASN	0	-0.031	-0.020	24.103	-0.695	-0.695	0.000	0.000	0.000	0.000
143	B	146	ALA	0	-0.005	0.017	25.083	-0.367	-0.367	0.000	0.000	0.000	0.000
144	B	147	SER	0	-0.118	-0.101	27.013	0.057	0.057	0.000	0.000	0.000	0.000
145	B	148	LYS	1	0.956	0.971	30.340	-8.561	-8.561	0.000	0.000	0.000	0.000
146	B	149	ASP	-1	-0.896	-0.934	33.787	8.066	8.066	0.000	0.000	0.000	0.000
147	B	150	LEU	0	0.024	0.033	32.996	0.097	0.097	0.000	0.000	0.000	0.000
148	B	151	LYS	1	0.988	1.011	27.637	-10.434	-10.434	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.019	-0.006	24.579	0.043	0.043	0.000	0.000	0.000	0.000
150	B	153	LYS	1	0.991	0.985	26.945	-9.561	-9.561	0.000	0.000	0.000	0.000
151	B	154	ARG	1	0.938	0.965	21.469	-12.748	-12.748	0.000	0.000	0.000	0.000
152	B	155	ILE	0	0.058	0.049	18.507	-0.206	-0.206	0.000	0.000	0.000	0.000
153	B	156	THR	0	-0.034	-0.047	19.414	0.709	0.709	0.000	0.000	0.000	0.000
154	B	157	PRO	0	0.031	-0.013	16.777	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.974	1.005	18.620	-11.503	-11.503	0.000	0.000	0.000	0.000
156	B	159	HIS	0	0.045	0.030	21.329	0.209	0.209	0.000	0.000	0.000	0.000
157	B	160	LEU	0	0.035	0.019	14.956	-0.145	-0.145	0.000	0.000	0.000	0.000
158	B	161	GLN	0	0.017	0.020	19.048	-0.503	-0.503	0.000	0.000	0.000	0.000
159	B	162	LEU	0	-0.026	-0.018	20.860	-0.265	-0.265	0.000	0.000	0.000	0.000
160	B	163	ALA	0	0.016	0.018	20.455	-0.320	-0.320	0.000	0.000	0.000	0.000
161	B	164	ILE	0	0.001	0.001	16.285	-0.065	-0.065	0.000	0.000	0.000	0.000
162	B	165	ARG	1	0.888	0.930	20.731	-12.317	-12.317	0.000	0.000	0.000	0.000
163	B	166	GLY	0	-0.050	-0.020	23.444	-0.421	-0.421	0.000	0.000	0.000	0.000
164	B	167	ASP	-1	-0.821	-0.898	23.273	11.903	11.903	0.000	0.000	0.000	0.000
165	B	168	GLU	-1	-0.925	-0.959	24.189	10.615	10.615	0.000	0.000	0.000	0.000
166	B	169	GLU	-1	-0.751	-0.878	23.509	11.857	11.857	0.000	0.000	0.000	0.000
167	B	170	LEU	0	-0.007	-0.018	18.527	0.855	0.855	0.000	0.000	0.000	0.000
168	B	171	ASP	-1	-0.834	-0.892	19.541	13.910	13.910	0.000	0.000	0.000	0.000
169	B	172	SER	0	-0.026	-0.019	20.924	0.468	0.468	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.016	0.011	16.326	0.398	0.398	0.000	0.000	0.000	0.000
171	B	174	ILE	0	-0.027	-0.008	14.631	1.068	1.068	0.000	0.000	0.000	0.000
172	B	175	LYS	1	0.813	0.891	16.359	-12.272	-12.272	0.000	0.000	0.000	0.000
173	B	176	ALA	0	0.023	0.019	18.419	0.223	0.223	0.000	0.000	0.000	0.000
174	B	177	THR	0	-0.093	-0.056	11.970	0.524	0.524	0.000	0.000	0.000	0.000
175	B	178	ILE	0	-0.033	-0.012	12.737	1.193	1.193	0.000	0.000	0.000	0.000
176	B	179	ALA	0	-0.036	0.005	14.853	0.333	0.333	0.000	0.000	0.000	0.000

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