FMO DATABASE

FMODB ID: VRLN1

Calculation Name: 2O3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O3I

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NTB2

Base Structure: X-ray

Registration Date: 2023-06-20

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5891423.976247
FMO2-HF: Nuclear repulsion	5751258.894286
FMO2-HF: Total energy	-140165.081961
FMO2-MP2: Total energy	-140572.049564

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-29.439	-27.41	21.686	-12.824	-10.889	-0.102

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.002

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	4	GLU	-1	-0.922	-0.978	3.819	0.698	2.894	-0.025	-1.341	-0.830	0.004
4	A	5	LEU	0	-0.034	-0.006	6.559	-0.315	-0.315	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.003	-0.003	9.758	0.116	0.116	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.069	0.016	13.247	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.075	-0.030	16.282	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.786	-0.899	12.162	0.114	0.114	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.003	-0.019	13.876	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.756	-0.868	16.113	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.043	-0.016	15.467	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.027	0.021	11.885	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.009	0.008	15.125	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.002	-0.005	18.182	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.021	0.008	16.952	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.022	-0.013	15.891	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.064	-0.022	17.470	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.001	0.004	20.581	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.027	-0.020	16.108	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.100	0.050	19.786	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.011	0.008	21.681	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.023	0.024	24.811	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.009	0.002	25.395	0.014	0.014	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.056	0.028	22.128	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.056	-0.029	21.997	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.016	-0.004	24.052	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	MET	0	0.034	0.003	22.564	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.029	-0.002	24.437	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.010	0.012	25.171	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.001	0.006	20.544	0.010	0.010	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.816	0.880	21.444	0.032	0.032	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.066	-0.023	23.469	0.013	0.013	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.007	0.002	20.947	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.010	-0.009	19.296	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.026	-0.004	20.354	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.064	-0.029	22.881	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.043	-0.010	13.951	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.993	0.985	19.227	-0.155	-0.155	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.881	0.954	18.361	-0.359	-0.359	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.068	-0.055	20.000	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.953	-0.963	22.708	0.172	0.172	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.008	-0.012	20.842	0.016	0.016	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.058	0.016	17.542	0.008	0.008	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.032	0.031	17.124	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.055	-0.052	13.048	0.018	0.018	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.832	-0.929	15.446	0.277	0.277	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.881	0.952	10.214	-0.727	-0.727	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.004	0.004	8.336	0.056	0.056	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.983	1.000	4.496	-2.801	-2.724	-0.001	-0.014	-0.061	0.000
50	A	51	VAL	0	0.017	0.005	3.940	-1.085	-0.220	-0.001	-0.461	-0.403	-0.001
51	A	52	VAL	0	-0.007	0.006	1.800	-2.638	-9.269	16.597	-6.523	-3.442	-0.038
52	A	53	ASP	-1	-0.838	-0.928	2.498	-5.940	-5.041	1.834	-0.683	-2.050	-0.015
53	A	54	VAL	0	-0.004	-0.022	4.960	0.533	0.576	-0.001	-0.002	-0.040	0.000
54	A	55	ASP	-1	-0.951	-0.977	7.629	-0.874	-0.874	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.859	-0.927	2.366	-17.846	-13.266	3.283	-3.800	-4.063	-0.052
56	A	57	ALA	0	-0.055	-0.017	6.141	0.681	0.681	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.050	-0.039	8.108	0.106	0.106	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.948	-0.964	9.527	0.505	0.505	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.045	-0.040	11.891	0.068	0.068	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.769	-0.879	13.296	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.053	-0.019	12.547	0.061	0.061	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.002	-0.004	14.543	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	MET	0	0.001	0.035	15.512	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.012	-0.014	15.715	0.032	0.032	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.002	-0.018	17.854	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.020	0.015	20.319	0.019	0.019	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.032	-0.003	23.573	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.040	0.002	26.643	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.010	-0.008	29.995	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.055	0.009	29.581	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.912	-0.945	30.646	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.011	0.001	32.058	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.036	0.013	25.822	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.034	-0.028	27.830	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.043	-0.026	29.658	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.035	0.007	25.299	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.002	0.008	26.463	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.011	-0.016	23.082	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.021	0.020	19.563	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.010	0.006	22.258	0.018	0.018	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.054	0.047	24.531	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.016	-0.028	20.154	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.015	0.004	19.359	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.922	-0.964	20.974	0.093	0.093	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.016	-0.008	22.490	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.012	-0.009	18.056	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.001	-0.004	20.148	0.014	0.014	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.007	0.019	22.006	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.018	-0.001	20.430	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.901	0.957	16.096	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.015	-0.003	20.824	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.841	0.905	24.429	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.052	0.030	18.678	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.810	-0.871	21.387	0.171	0.171	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.130	-0.073	23.743	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.057	-0.037	24.726	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.025	-0.001	24.675	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.798	0.882	17.767	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.844	0.897	16.488	-0.190	-0.190	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.021	0.013	15.018	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.016	-0.021	11.486	0.056	0.056	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.001	0.011	7.254	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.004	0.011	10.895	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.031	0.001	11.023	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.043	0.031	12.919	0.055	0.055	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.007	-0.009	15.154	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.790	-0.913	17.857	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.071	-0.036	15.608	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.063	0.011	17.291	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.059	-0.017	18.099	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.010	0.003	19.048	0.011	0.011	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.016	0.021	17.667	0.017	0.017	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.054	0.015	11.999	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.011	0.028	13.683	0.038	0.038	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.045	0.013	15.702	0.045	0.045	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.020	0.011	12.801	0.037	0.037	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.014	-0.022	11.504	0.059	0.059	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.034	-0.010	12.494	0.088	0.088	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.015	0.004	15.541	0.040	0.040	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.002	0.003	10.646	0.026	0.026	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.006	0.006	12.737	0.088	0.088	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.862	0.946	13.634	-0.172	-0.172	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.060	-0.025	15.741	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.016	-0.003	13.275	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.101	-0.042	11.486	0.056	0.056	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.020	-0.008	6.281	0.207	0.207	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.001	0.003	7.114	-0.195	-0.195	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.025	-0.001	6.304	-0.170	-0.170	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.770	-0.852	5.045	-1.010	-1.010	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.028	-0.034	7.087	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.734	-0.832	10.614	-0.284	-0.284	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.039	0.026	14.259	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.002	-0.002	17.349	0.022	0.022	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.049	-0.012	16.150	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.806	0.880	17.149	0.175	0.175	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.048	0.040	20.058	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.080	-0.054	22.334	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.018	0.025	25.071	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.004	-0.009	27.609	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.008	-0.015	24.460	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.020	-0.010	25.210	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.069	-0.007	25.591	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.010	0.010	20.169	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.014	-0.052	18.015	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.048	-0.016	15.928	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.010	0.010	20.953	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.022	0.002	23.409	0.010	0.010	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.052	-0.024	21.163	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.020	-0.002	23.231	0.007	0.007	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.043	-0.006	20.192	0.010	0.010	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.005	-0.017	23.495	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.030	0.011	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.036	0.003	25.814	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.026	-0.048	26.250	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.005	0.022	25.483	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.037	-0.033	23.760	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.041	0.012	25.511	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.013	-0.003	26.011	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.033	0.005	28.040	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.777	-0.911	27.008	0.051	0.051	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.043	-0.022	29.513	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.085	0.031	30.251	0.007	0.007	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.081	-0.007	31.292	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	CYS	0	0.034	0.014	28.252	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.015	-0.006	30.141	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.807	-0.882	29.084	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.025	-0.010	29.942	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.067	0.017	30.179	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.009	-0.003	31.790	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.880	0.938	32.746	0.046	0.046	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.010	0.019	34.847	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.020	0.021	36.871	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.020	-0.037	39.318	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.010	-0.018	38.050	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.877	-0.917	40.783	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.020	-0.011	42.625	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.028	-0.019	39.589	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.884	0.916	36.880	0.073	0.073	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.978	1.021	33.984	0.074	0.074	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.895	-0.926	35.404	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.759	-0.909	29.956	-0.103	-0.103	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.046	-0.035	29.651	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.023	0.013	27.694	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.054	0.023	29.478	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.010	-0.007	32.104	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.021	0.003	28.460	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.800	-0.919	28.808	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.035	-0.024	30.903	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.056	-0.022	33.877	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.016	-0.009	27.868	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.961	0.972	28.159	0.069	0.069	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.025	0.012	32.995	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.003	0.043	33.569	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.010	0.001	29.276	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.114	-0.074	33.716	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.004	0.005	36.805	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.014	-0.022	37.266	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.043	-0.014	36.550	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.043	-0.002	29.983	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.014	0.019	33.453	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.012	-0.022	34.463	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.026	-0.012	27.841	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.076	0.036	28.193	0.006	0.006	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.045	-0.009	24.168	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.002	-0.012	23.052	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.002	0.008	20.913	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.014	-0.001	20.947	0.009	0.009	0.000	0.000	0.000	0.000
208	A	209	TRP	0	0.014	-0.001	20.125	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.026	0.000	19.190	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	MET	0	-0.030	0.016	16.389	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.009	0.014	16.781	0.012	0.012	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.041	-0.008	13.135	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.039	-0.008	14.631	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.010	-0.014	17.508	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.059	0.024	11.113	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.036	0.018	13.921	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.002	-0.009	14.917	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.029	0.013	17.055	0.020	0.020	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.011	0.006	12.001	0.025	0.025	0.000	0.000	0.000	0.000
220	A	221	PRO	0	-0.009	-0.002	13.793	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.020	-0.006	14.653	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.870	0.925	9.473	0.834	0.834	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.055	0.040	7.854	0.077	0.077	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.081	-0.064	8.892	0.091	0.091	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.023	0.027	7.984	0.122	0.122	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.022	-0.061	6.621	0.211	0.211	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.888	0.958	8.706	0.497	0.497	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.016	0.000	12.031	0.077	0.077	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.020	0.009	9.618	0.061	0.061	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.827	0.920	12.091	0.363	0.363	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.008	-0.005	13.742	0.037	0.037	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.057	0.020	16.203	0.028	0.028	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.892	0.944	11.070	0.083	0.083	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.008	0.024	17.560	0.018	0.018	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.043	-0.024	19.892	0.014	0.014	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.018	-0.010	19.525	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.940	-0.968	19.839	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.085	-0.035	23.052	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.939	0.953	19.381	0.086	0.086	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.004	0.013	23.044	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.849	0.903	25.802	0.043	0.043	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.049	0.010	29.014	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.065	0.017	28.804	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.945	-0.973	28.745	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.020	0.015	27.027	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.014	-0.010	22.457	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.011	-0.006	23.958	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.898	-0.956	24.777	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.028	-0.018	17.116	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.011	0.001	19.903	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.899	0.979	20.039	0.121	0.121	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.883	0.925	20.941	0.111	0.111	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.890	-0.946	16.933	-0.219	-0.219	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.088	-0.044	14.285	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.929	-0.939	16.614	-0.315	-0.315	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.017	-0.013	17.152	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.938	0.949	20.866	0.194	0.194	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.034	0.031	24.650	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.960	0.975	25.895	0.111	0.111	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.008	-0.005	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.047	-0.020	31.368	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.018	-0.016	33.931	0.005	0.005	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.018	0.036	34.928	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.012	-0.006	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.008	-0.037	36.427	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.003	0.001	38.094	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.001	0.008	34.405	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.003	0.002	38.936	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.007	-0.001	40.584	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.023	-0.007	39.757	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.028	0.016	37.238	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.949	0.960	37.045	0.041	0.041	0.000	0.000	0.000	0.000
273	A	284	VAL	0	0.028	0.034	34.511	0.004	0.004	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.009	-0.015	37.545	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.009	0.006	35.092	0.002	0.002	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.943	-0.978	39.756	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.970	-1.008	41.298	-0.051	-0.051	0.000	0.000	0.000	0.000
278	A	289	GLY	0	-0.001	0.012	43.282	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLU	-1	-0.951	-0.965	47.066	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.962	0.966	42.192	0.055	0.055	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.931	0.984	42.989	0.049	0.049	0.000	0.000	0.000	0.000
282	A	293	CYS	0	-0.003	0.011	36.540	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	294	THR	0	-0.063	-0.039	38.960	0.004	0.004	0.000	0.000	0.000	0.000
284	A	295	VAL	0	0.048	0.034	32.263	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.026	-0.020	35.455	0.005	0.005	0.000	0.000	0.000	0.000
286	A	297	TYR	0	-0.008	-0.011	31.789	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	298	GLN	0	-0.035	0.007	31.852	0.010	0.010	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.008	-0.010	28.711	0.011	0.011	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.808	-0.917	25.636	-0.098	-0.098	0.000	0.000	0.000	0.000
290	A	301	SER	0	-0.032	-0.027	28.325	0.009	0.009	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.024	-0.014	29.043	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	303	LEU	0	0.019	0.008	31.384	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	304	ALA	0	0.028	0.023	33.655	0.004	0.004	0.000	0.000	0.000	0.000
294	A	305	TRP	0	0.006	-0.002	35.501	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	306	ASP	-1	-0.803	-0.892	39.242	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	307	SER	0	-0.065	-0.060	41.437	0.002	0.002	0.000	0.000	0.000	0.000
297	A	308	ALA	0	-0.035	-0.011	44.877	0.002	0.002	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.049	-0.019	41.380	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	SER	0	0.008	-0.004	44.207	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	HIS	0	-0.019	0.005	39.119	0.002	0.002	0.000	0.000	0.000	0.000
301	A	312	PRO	0	-0.005	0.008	36.689	0.002	0.002	0.000	0.000	0.000	0.000
302	A	313	LEU	0	-0.048	-0.034	35.520	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.016	-0.002	31.090	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	315	THR	0	-0.044	-0.027	31.671	0.009	0.009	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.016	0.032	28.206	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	317	PRO	0	0.026	0.003	25.220	0.007	0.007	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.777	-0.849	25.224	-0.171	-0.171	0.000	0.000	0.000	0.000
308	A	319	ALA	0	-0.018	-0.010	23.219	0.010	0.010	0.000	0.000	0.000	0.000
309	A	320	ILE	0	-0.007	-0.006	25.378	0.006	0.006	0.000	0.000	0.000	0.000
310	A	321	SER	0	-0.022	-0.038	23.879	0.003	0.003	0.000	0.000	0.000	0.000
311	A	322	TYR	0	-0.050	-0.036	27.123	0.002	0.002	0.000	0.000	0.000	0.000
312	A	323	PHE	0	-0.034	-0.011	25.713	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.025	-0.002	29.091	0.004	0.004	0.000	0.000	0.000	0.000
314	A	325	GLU	-1	-0.824	-0.905	30.747	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.014	0.010	32.528	0.005	0.005	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.870	-0.930	31.693	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	328	GLY	0	0.020	0.008	30.051	0.003	0.003	0.000	0.000	0.000	0.000
318	A	329	GLN	0	-0.044	-0.031	24.462	0.003	0.003	0.000	0.000	0.000	0.000
319	A	330	HIS	1	0.883	0.955	25.922	0.062	0.062	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.003	0.022	22.557	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	332	PHE	0	0.061	0.012	25.936	0.008	0.008	0.000	0.000	0.000	0.000
322	A	333	SER	0	0.034	0.008	25.589	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	334	ASN	0	0.022	-0.025	27.266	0.010	0.010	0.000	0.000	0.000	0.000
324	A	335	GLY	0	-0.022	-0.004	29.603	0.006	0.006	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.794	-0.892	26.684	-0.045	-0.045	0.000	0.000	0.000	0.000
326	A	337	LEU	0	-0.024	0.002	30.129	0.004	0.004	0.000	0.000	0.000	0.000
327	A	338	SER	0	-0.019	0.012	32.912	0.004	0.004	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.026	-0.013	34.888	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.040	-0.031	37.400	0.000	0.000	0.000	0.000	0.000	0.000
330	A	341	ASP	-1	-0.848	-0.900	40.219	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	342	HIS	0	-0.064	-0.032	41.986	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.048	0.024	40.936	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.028	-0.008	36.366	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	345	ASP	-1	-0.818	-0.914	33.266	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	346	PRO	0	-0.023	-0.044	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.051	-0.005	33.671	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	348	VAL	0	-0.020	-0.018	32.978	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	349	ARG	1	0.862	0.943	35.565	0.027	0.027	0.000	0.000	0.000	0.000
339	A	350	GLY	0	0.025	0.017	39.359	0.003	0.003	0.000	0.000	0.000	0.000
340	A	351	ARG	1	0.750	0.881	31.222	0.041	0.041	0.000	0.000	0.000	0.000
341	A	352	LYS	1	0.912	0.975	37.019	0.048	0.048	0.000	0.000	0.000	0.000
342	A	353	ALA	0	0.012	0.004	33.554	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	354	ALA	0	-0.006	0.004	31.621	0.002	0.002	0.000	0.000	0.000	0.000
344	A	355	VAL	0	0.000	0.004	31.108	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.020	-0.024	26.227	0.001	0.001	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.033	0.022	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	358	LEU	0	-0.045	-0.030	21.161	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	359	PRO	0	0.001	0.011	23.106	0.003	0.003	0.000	0.000	0.000	0.000
349	A	360	ALA	0	0.020	0.006	22.565	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	361	ALA	0	0.017	0.012	18.535	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	362	ALA	0	0.072	0.017	20.469	0.013	0.013	0.000	0.000	0.000	0.000
352	A	363	PRO	0	-0.024	-0.012	18.276	0.021	0.021	0.000	0.000	0.000	0.000
353	A	364	LEU	0	0.005	-0.003	20.767	0.017	0.017	0.000	0.000	0.000	0.000
354	A	365	SER	0	-0.074	-0.028	23.752	0.021	0.021	0.000	0.000	0.000	0.000
355	A	366	GLU	-1	-0.916	-0.966	26.149	-0.177	-0.177	0.000	0.000	0.000	0.000
356	A	367	GLY	0	0.008	0.008	27.052	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	368	LEU	0	0.001	-0.021	27.858	0.008	0.008	0.000	0.000	0.000	0.000
358	A	369	ILE	0	0.026	0.034	23.626	0.009	0.009	0.000	0.000	0.000	0.000
359	A	370	LEU	0	0.017	0.021	26.993	0.008	0.008	0.000	0.000	0.000	0.000
360	A	371	GLN	0	-0.059	-0.033	29.308	0.007	0.007	0.000	0.000	0.000	0.000
361	A	372	SER	0	0.018	0.001	28.788	0.011	0.011	0.000	0.000	0.000	0.000
362	A	373	PHE	0	0.063	-0.002	24.833	0.005	0.005	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.043	-0.012	30.581	0.007	0.007	0.000	0.000	0.000	0.000
364	A	375	ASP	-1	-0.868	-0.930	34.021	-0.082	-0.082	0.000	0.000	0.000	0.000
365	A	376	GLU	-1	-0.859	-0.926	31.400	-0.078	-0.078	0.000	0.000	0.000	0.000
366	A	377	LEU	0	-0.041	-0.037	32.088	0.006	0.006	0.000	0.000	0.000	0.000
367	A	378	ALA	0	-0.007	0.007	35.335	0.005	0.005	0.000	0.000	0.000	0.000
368	A	379	GLN	0	-0.057	-0.025	35.948	0.006	0.006	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.077	-0.028	35.065	0.004	0.004	0.000	0.000	0.000	0.000
370	A	381	GLY	0	-0.040	-0.016	38.831	0.001	0.001	0.000	0.000	0.000	0.000
371	A	382	TYR	0	-0.068	-0.043	36.481	0.004	0.004	0.000	0.000	0.000	0.000
372	A	383	LEU	0	0.005	-0.007	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	384	GLY	0	-0.024	0.004	39.534	0.001	0.001	0.000	0.000	0.000	0.000
374	A	385	PRO	0	-0.013	-0.007	37.029	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	386	TYR	0	0.012	-0.001	27.548	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	387	ALA	0	-0.029	-0.022	33.545	0.000	0.000	0.000	0.000	0.000	0.000
377	A	388	PRO	0	-0.009	0.001	29.031	0.001	0.001	0.000	0.000	0.000	0.000
378	A	389	VAL	0	-0.048	-0.024	28.102	0.006	0.006	0.000	0.000	0.000	0.000
379	A	390	ASP	-1	-1.003	-0.992	26.916	-0.167	-0.167	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)