FMO DATABASE

FMODB ID: 8216Y

Calculation Name: 2C24-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C24

Chain ID: A

ChEMBL ID:

UniProt ID: P71140

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	-1889681.071628
FMO2-HF: Nuclear repulsion	1820900.80821
FMO2-HF: Total energy	-68780.263418
FMO2-MP2: Total energy	-68983.90989

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:13:LEU)

Summations of interaction energy for fragment #1(A:13:LEU)

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.
-24.175	-10.991	7.346	-7.125	-13.403	-0.045

Interaction energy analysis for fragmet #1(A:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.024

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	15	ASP	-1	-0.775	-0.888	3.815	-4.205	-2.743	-0.009	-0.668	-0.785	0.003
4	A	16	VAL	0	-0.098	-0.050	5.798	0.651	0.651	0.000	0.000	0.000	0.000
5	A	17	GLN	0	-0.076	-0.052	8.152	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.021	-0.020	11.686	0.074	0.074	0.000	0.000	0.000	0.000
7	A	19	PHE	0	-0.007	-0.010	14.407	0.065	0.065	0.000	0.000	0.000	0.000
8	A	20	LYS	1	0.887	0.935	15.722	0.065	0.065	0.000	0.000	0.000	0.000
9	A	21	ASP	-1	-0.821	-0.901	17.949	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	22	SER	0	-0.036	-0.020	21.008	0.019	0.019	0.000	0.000	0.000	0.000
11	A	23	PRO	0	0.002	-0.017	21.809	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.040	0.040	18.735	0.008	0.008	0.000	0.000	0.000	0.000
13	A	25	VAL	0	-0.005	0.009	20.853	0.009	0.009	0.000	0.000	0.000	0.000
14	A	26	GLY	0	0.025	0.013	20.952	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	27	TRP	0	-0.036	-0.022	23.151	0.012	0.012	0.000	0.000	0.000	0.000
16	A	28	SER	0	0.000	0.018	25.714	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.047	0.027	27.807	0.012	0.012	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.064	-0.078	31.120	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	31	GLY	0	-0.046	0.000	33.901	0.006	0.006	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.052	-0.042	37.175	0.007	0.007	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.032	0.028	36.501	0.005	0.005	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.810	-0.889	35.708	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.043	-0.006	28.689	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.809	-0.874	32.174	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.051	-0.031	29.728	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.006	-0.006	30.240	0.010	0.010	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.027	-0.014	30.023	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.871	-0.924	29.605	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	41	THR	0	-0.005	-0.011	24.328	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.029	0.004	23.906	0.008	0.008	0.000	0.000	0.000	0.000
31	A	43	PRO	0	-0.020	0.004	26.485	0.005	0.005	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.003	0.004	24.462	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.801	-0.875	27.005	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.016	-0.009	27.881	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.090	-0.043	30.007	0.005	0.005	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.018	0.001	28.072	0.001	0.001	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.044	-0.007	26.790	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	50	TYR	0	-0.050	-0.049	20.260	0.016	0.016	0.000	0.000	0.000	0.000
39	A	51	ASN	0	-0.006	-0.003	19.469	0.015	0.015	0.000	0.000	0.000	0.000
40	A	52	GLY	0	-0.025	-0.004	22.358	0.009	0.009	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.028	-0.007	19.647	0.019	0.019	0.000	0.000	0.000	0.000
42	A	54	PRO	0	0.007	-0.008	23.779	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.002	-0.007	23.325	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.019	0.010	20.992	0.018	0.018	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.820	0.882	24.210	0.100	0.100	0.000	0.000	0.000	0.000
46	A	58	LEU	0	0.000	0.021	24.938	0.007	0.007	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.011	-0.011	27.538	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	60	VAL	0	0.002	0.032	31.330	0.007	0.007	0.000	0.000	0.000	0.000
49	A	61	GLN	0	-0.051	-0.040	33.555	0.005	0.005	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.052	-0.039	37.062	0.005	0.005	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.024	0.015	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.039	0.034	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	65	GLN	0	-0.039	-0.019	39.396	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.003	-0.036	40.506	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.002	0.027	37.592	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	68	TRP	0	0.011	0.016	31.621	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	69	TRP	0	0.074	0.023	26.654	0.006	0.006	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.013	-0.011	25.067	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	71	SER	0	-0.014	-0.019	24.506	0.007	0.007	0.000	0.000	0.000	0.000
60	A	72	LEU	0	0.003	0.005	21.799	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	73	LEU	0	0.015	0.007	18.744	0.020	0.020	0.000	0.000	0.000	0.000
62	A	74	THR	0	-0.039	-0.038	17.738	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	75	LEU	0	0.035	0.029	11.002	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	76	ARG	1	0.899	0.940	9.660	0.239	0.239	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.035	0.020	15.511	0.035	0.035	0.000	0.000	0.000	0.000
66	A	78	TRP	0	-0.015	-0.012	18.599	0.011	0.011	0.000	0.000	0.000	0.000
67	A	79	ASN	0	-0.081	-0.029	16.483	0.012	0.012	0.000	0.000	0.000	0.000
68	A	80	THR	0	-0.016	0.000	14.792	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	81	HIS	0	-0.010	-0.018	6.953	0.140	0.140	0.000	0.000	0.000	0.000
70	A	82	ASP	-1	-0.822	-0.877	8.226	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.020	-0.019	6.146	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.048	-0.055	6.564	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	85	GLN	0	-0.040	-0.030	2.543	-1.190	0.155	1.061	-0.587	-1.819	-0.004
74	A	86	TYR	0	-0.037	-0.035	3.013	-4.022	-0.187	1.257	-1.476	-3.615	-0.014
75	A	87	VAL	0	-0.023	-0.007	4.198	-0.050	0.001	0.001	-0.008	-0.043	0.000
76	A	88	GLU	-1	-0.935	-0.966	6.202	-0.704	-0.704	0.000	0.000	0.000	0.000
77	A	89	ASN	0	-0.053	-0.044	6.031	0.449	0.449	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.052	0.044	6.000	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	91	TYR	0	-0.030	-0.032	6.457	0.558	0.558	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.017	-0.007	9.301	-0.128	-0.128	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.782	-0.874	10.134	-1.165	-1.165	0.000	0.000	0.000	0.000
82	A	94	PHE	0	-0.003	-0.013	13.201	0.032	0.032	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.813	-0.881	16.450	-0.372	-0.372	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.035	-0.039	19.749	0.015	0.015	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.847	0.937	22.966	0.169	0.169	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.063	0.025	26.724	0.001	0.001	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.798	0.901	29.729	0.126	0.126	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.975	-1.007	33.153	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.024	-0.009	31.272	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	GLY	0	-0.061	-0.034	30.726	0.007	0.007	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.784	-0.904	28.914	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.785	-0.905	27.286	-0.240	-0.240	0.000	0.000	0.000	0.000
93	A	105	PHE	0	-0.067	-0.043	23.067	0.015	0.015	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.012	-0.001	23.586	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	107	ILE	0	0.014	-0.002	18.804	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.015	-0.002	17.685	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	109	PHE	0	-0.002	0.010	12.789	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.813	0.879	16.799	0.212	0.212	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.754	-0.820	16.219	-0.242	-0.242	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.863	0.912	17.455	0.138	0.138	0.000	0.000	0.000	0.000
101	A	113	VAL	0	0.027	0.019	18.230	0.005	0.005	0.000	0.000	0.000	0.000
102	A	114	TYR	0	-0.005	-0.014	20.793	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.910	-0.956	22.168	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.738	0.832	19.026	0.180	0.180	0.000	0.000	0.000	0.000
105	A	117	VAL	0	0.003	-0.021	24.824	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	118	TYR	0	-0.048	-0.022	23.398	0.006	0.006	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.047	0.014	25.503	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.004	0.025	23.927	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.852	-0.917	21.637	-0.143	-0.143	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.053	-0.016	20.536	0.007	0.007	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.761	-0.853	19.682	-0.238	-0.238	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.063	-0.024	15.902	0.013	0.013	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.026	-0.026	18.555	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	126	THR	0	0.036	0.019	19.509	0.018	0.018	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.004	0.007	22.060	0.010	0.010	0.000	0.000	0.000	0.000
116	A	128	ILE	0	0.024	0.006	21.675	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.002	-0.019	23.384	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.090	-0.040	22.917	0.021	0.021	0.000	0.000	0.000	0.000
119	A	131	TYR	0	-0.107	-0.085	17.592	0.001	0.001	0.000	0.000	0.000	0.000
120	A	132	VAL	0	-0.002	0.002	21.384	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.017	0.007	23.652	0.022	0.022	0.000	0.000	0.000	0.000
122	A	134	VAL	0	0.010	0.015	25.380	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	THR	0	0.055	0.057	27.593	0.014	0.014	0.000	0.000	0.000	0.000
124	A	136	THR	0	-0.016	-0.008	29.043	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.927	-0.957	28.817	-0.148	-0.148	0.000	0.000	0.000	0.000
126	A	138	TRP	0	-0.006	-0.011	23.102	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	139	GLN	0	-0.031	-0.023	22.847	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.011	-0.004	13.827	0.057	0.057	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.007	0.001	18.024	0.003	0.003	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.816	0.894	10.681	1.114	1.114	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.027	-0.006	14.224	0.056	0.056	0.000	0.000	0.000	0.000
132	A	144	PRO	0	0.030	0.027	11.460	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	145	LEU	0	0.039	0.014	7.421	0.133	0.133	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.793	0.892	10.361	0.888	0.888	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.823	-0.890	12.547	-0.482	-0.482	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.030	-0.013	14.627	0.061	0.061	0.000	0.000	0.000	0.000
137	A	149	MET	0	-0.058	-0.026	10.794	0.033	0.033	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.948	0.972	12.373	0.510	0.510	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.017	0.025	15.617	0.041	0.041	0.000	0.000	0.000	0.000
140	A	152	ASN	0	-0.023	0.004	18.933	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	153	ASN	0	-0.016	-0.031	20.289	0.037	0.037	0.000	0.000	0.000	0.000
142	A	154	GLY	0	-0.015	-0.008	20.524	0.020	0.020	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.029	-0.010	13.179	0.009	0.009	0.000	0.000	0.000	0.000
144	A	156	ASP	-1	-0.757	-0.839	14.139	-0.241	-0.241	0.000	0.000	0.000	0.000
145	A	157	PRO	0	-0.028	-0.026	10.241	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	158	SER	0	-0.071	-0.051	10.133	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	159	SER	0	-0.022	-0.030	11.379	0.068	0.068	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.024	0.009	11.721	0.023	0.023	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.016	-0.005	13.836	0.010	0.010	0.000	0.000	0.000	0.000
150	A	162	CYS	0	-0.072	-0.035	16.409	0.015	0.015	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.046	0.037	15.488	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	164	VAL	0	-0.026	-0.020	17.262	0.044	0.044	0.000	0.000	0.000	0.000
153	A	165	PHE	0	0.032	0.012	19.788	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	166	SER	0	0.002	-0.016	23.442	0.016	0.016	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.867	0.953	26.676	0.115	0.115	0.000	0.000	0.000	0.000
156	A	168	ARG	1	0.949	1.002	28.542	0.169	0.169	0.000	0.000	0.000	0.000
157	A	169	TYR	0	-0.021	-0.023	30.424	0.012	0.012	0.000	0.000	0.000	0.000
158	A	170	ALA	0	-0.047	-0.042	33.780	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.903	-0.945	35.837	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	172	PRO	0	-0.019	-0.007	34.933	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.019	0.006	28.348	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	174	THR	0	-0.014	-0.037	31.025	0.007	0.007	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.009	0.008	25.745	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	TRP	0	-0.062	-0.042	25.974	0.010	0.010	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.020	0.007	20.049	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	178	SER	0	0.033	-0.007	20.232	0.042	0.042	0.000	0.000	0.000	0.000
167	A	179	ASP	-1	-0.818	-0.879	14.834	-0.539	-0.539	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.006	0.014	14.585	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.854	0.923	10.073	0.787	0.787	0.000	0.000	0.000	0.000
170	A	182	ILE	0	-0.023	-0.006	6.930	0.030	0.030	0.000	0.000	0.000	0.000
171	A	183	THR	0	0.025	0.015	5.587	-0.232	-0.232	0.000	0.000	0.000	0.000
172	A	184	SER	0	0.050	-0.010	2.243	-0.279	0.496	1.713	-0.852	-1.635	0.002
173	A	185	GLU	-1	-0.959	-0.952	2.981	-6.461	-4.850	0.210	-0.951	-0.871	-0.010
174	A	186	ASP	-1	-0.846	-0.897	2.378	-2.035	-1.370	0.669	-0.304	-1.030	0.000
175	A	187	ASN	0	-0.069	-0.044	2.377	-6.565	-3.125	2.444	-2.279	-3.605	-0.022

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LEU)