FMO DATABASE

FMODB ID: 5RVVZ

Calculation Name: 1S2M-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S2M

Chain ID: A

ChEMBL ID:

UniProt ID: P39517

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	377
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6279046.157367
FMO2-HF: Nuclear repulsion	6129000.133758
FMO2-HF: Total energy	-150046.023609
FMO2-MP2: Total energy	-150482.959341

3D Structure Molmil

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:46:ASN)

Summations of interaction energy for fragment #1(A:46:ASN)

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.
-53.227	-51.996	25.467	-16.408	-10.29	-0.18

Interaction energy analysis for fragmet #1(A:46:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.691 / q_NPA : 0.826

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	48	PHE	0	0.031	0.011	3.811	-2.735	-1.124	-0.015	-0.842	-0.754	-0.001
5	A	50	ASP	-1	-0.744	-0.849	1.647	-132.779	-137.000	25.158	-13.948	-6.989	-0.174
6	A	51	PHE	0	-0.081	-0.043	4.832	3.688	3.776	-0.001	-0.019	-0.068	0.000
23	A	68	LYS	1	0.833	0.888	2.592	50.891	52.175	0.242	-0.482	-1.044	0.003
24	A	69	PRO	0	0.005	0.022	4.600	5.573	5.686	-0.001	-0.008	-0.105	0.000
29	A	74	GLU	-1	-0.811	-0.886	5.088	-44.637	-44.562	-0.001	-0.001	-0.073	0.000
282	A	327	HIS	0	0.000	-0.012	3.340	-9.130	-7.898	0.066	-0.549	-0.748	-0.004
286	A	331	GLN	0	-0.055	-0.032	3.320	-5.623	-4.599	0.020	-0.559	-0.485	-0.004
288	A	333	LYS	1	0.801	0.894	4.733	38.885	38.910	-0.001	0.000	-0.024	0.000
4	A	49	GLU	-1	-0.910	-0.957	5.810	-30.461	-30.461	0.000	0.000	0.000	0.000
7	A	52	TYR	0	-0.026	-0.004	8.075	3.794	3.794	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.013	0.008	10.396	2.078	2.078	0.000	0.000	0.000	0.000
9	A	54	LYS	1	0.856	0.912	12.561	15.611	15.611	0.000	0.000	0.000	0.000
10	A	55	ARG	1	0.954	0.974	14.764	14.767	14.767	0.000	0.000	0.000	0.000
11	A	56	GLU	-1	-0.849	-0.946	15.710	-15.957	-15.957	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.014	-0.001	14.264	0.353	0.353	0.000	0.000	0.000	0.000
13	A	58	LEU	0	-0.002	0.004	9.581	-0.666	-0.666	0.000	0.000	0.000	0.000
14	A	59	MET	0	-0.050	-0.009	13.014	-0.248	-0.248	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.038	0.026	15.984	0.134	0.134	0.000	0.000	0.000	0.000
16	A	61	ILE	0	-0.034	-0.025	10.465	0.102	0.102	0.000	0.000	0.000	0.000
17	A	62	PHE	0	-0.003	-0.008	8.175	-0.432	-0.432	0.000	0.000	0.000	0.000
18	A	63	GLU	-1	-0.858	-0.915	13.487	-15.083	-15.083	0.000	0.000	0.000	0.000
19	A	64	ALA	0	-0.057	-0.015	15.982	0.886	0.886	0.000	0.000	0.000	0.000
20	A	65	GLY	0	-0.010	0.000	14.498	0.252	0.252	0.000	0.000	0.000	0.000
21	A	66	PHE	0	-0.114	-0.059	11.424	-0.644	-0.644	0.000	0.000	0.000	0.000
22	A	67	GLU	-1	-0.802	-0.880	6.464	-37.993	-37.993	0.000	0.000	0.000	0.000
25	A	70	SER	0	-0.016	-0.025	7.474	-1.492	-1.492	0.000	0.000	0.000	0.000
26	A	71	PRO	0	0.045	0.005	9.769	-0.818	-0.818	0.000	0.000	0.000	0.000
27	A	72	ILE	0	-0.006	0.004	11.086	0.046	0.046	0.000	0.000	0.000	0.000
28	A	73	GLN	0	-0.016	-0.022	10.408	-1.233	-1.233	0.000	0.000	0.000	0.000
30	A	75	GLU	-1	-0.837	-0.886	8.997	-19.711	-19.711	0.000	0.000	0.000	0.000
31	A	76	ALA	0	0.008	-0.013	12.184	0.896	0.896	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.011	0.015	10.783	1.311	1.311	0.000	0.000	0.000	0.000
33	A	78	PRO	0	0.037	0.017	9.912	1.475	1.475	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.006	0.028	12.716	1.598	1.598	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.037	0.014	16.104	1.215	1.215	0.000	0.000	0.000	0.000
36	A	81	ILE	0	-0.001	-0.005	13.645	1.374	1.374	0.000	0.000	0.000	0.000
37	A	82	THR	0	-0.057	-0.041	16.031	0.891	0.891	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.034	-0.013	18.263	0.799	0.799	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.819	0.915	20.278	14.717	14.717	0.000	0.000	0.000	0.000
40	A	85	ASP	-1	-0.716	-0.849	21.685	-12.169	-12.169	0.000	0.000	0.000	0.000
41	A	86	ILE	0	-0.055	-0.029	17.779	-0.434	-0.434	0.000	0.000	0.000	0.000
42	A	87	LEU	0	0.009	0.017	22.047	0.533	0.533	0.000	0.000	0.000	0.000
43	A	88	ALA	0	0.036	0.012	19.703	-0.348	-0.348	0.000	0.000	0.000	0.000
44	A	89	ARG	1	0.758	0.873	21.585	12.352	12.352	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.016	-0.010	19.327	-0.833	-0.833	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.878	0.949	18.629	16.480	16.480	0.000	0.000	0.000	0.000
47	A	92	ASN	0	0.040	0.016	20.107	-1.087	-1.087	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.028	0.007	19.545	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	94	THR	0	-0.038	-0.033	15.814	-0.923	-0.923	0.000	0.000	0.000	0.000
50	A	95	GLY	0	0.031	0.024	14.827	-1.194	-1.194	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.850	0.923	15.681	12.569	12.569	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.037	0.019	17.772	-0.344	-0.344	0.000	0.000	0.000	0.000
53	A	98	ALA	0	0.035	0.011	14.507	0.192	0.192	0.000	0.000	0.000	0.000
54	A	99	ALA	0	-0.025	-0.002	14.176	-0.634	-0.634	0.000	0.000	0.000	0.000
55	A	100	PHE	0	0.044	0.033	15.159	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.011	0.010	18.363	0.522	0.522	0.000	0.000	0.000	0.000
57	A	102	ILE	0	0.037	0.026	12.251	0.526	0.526	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.012	0.001	15.158	0.421	0.421	0.000	0.000	0.000	0.000
59	A	104	THR	0	-0.019	-0.023	17.006	0.917	0.917	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.031	-0.013	17.929	0.624	0.624	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.783	-0.877	15.403	-18.631	-18.631	0.000	0.000	0.000	0.000
62	A	107	LYS	1	0.830	0.925	17.932	15.781	15.781	0.000	0.000	0.000	0.000
63	A	108	VAL	0	-0.034	-0.004	20.931	0.673	0.673	0.000	0.000	0.000	0.000
64	A	109	LYS	1	0.976	0.981	23.143	11.108	11.108	0.000	0.000	0.000	0.000
65	A	110	PRO	0	0.014	0.001	24.263	0.498	0.498	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.934	0.960	27.005	11.404	11.404	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.012	0.035	29.554	0.322	0.322	0.000	0.000	0.000	0.000
68	A	113	ASN	0	0.013	0.021	31.044	-0.356	-0.356	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.863	0.920	32.186	8.944	8.944	0.000	0.000	0.000	0.000
70	A	115	ILE	0	0.012	0.009	30.875	-0.400	-0.400	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.015	-0.005	27.145	-0.250	-0.250	0.000	0.000	0.000	0.000
72	A	117	ALA	0	-0.008	-0.009	25.245	-0.265	-0.265	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.012	0.010	27.239	0.244	0.244	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.044	-0.021	23.748	-0.266	-0.266	0.000	0.000	0.000	0.000
75	A	120	MET	0	-0.002	0.013	27.673	0.341	0.341	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.017	-0.008	27.354	-0.426	-0.426	0.000	0.000	0.000	0.000
77	A	122	PRO	0	0.034	0.012	29.610	0.375	0.375	0.000	0.000	0.000	0.000
78	A	123	THR	0	-0.040	-0.037	31.737	0.211	0.211	0.000	0.000	0.000	0.000
79	A	124	ARG	1	0.982	0.977	31.890	8.664	8.664	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.830	-0.914	30.964	-9.662	-9.662	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.041	0.026	24.915	-0.339	-0.339	0.000	0.000	0.000	0.000
82	A	127	ALA	0	0.023	0.027	26.974	-0.484	-0.484	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.016	-0.009	28.131	-0.287	-0.287	0.000	0.000	0.000	0.000
84	A	129	GLN	0	0.011	0.008	24.601	-0.572	-0.572	0.000	0.000	0.000	0.000
85	A	130	THR	0	0.005	-0.009	23.278	-0.731	-0.731	0.000	0.000	0.000	0.000
86	A	131	SER	0	-0.043	-0.033	23.620	-0.329	-0.329	0.000	0.000	0.000	0.000
87	A	132	GLN	0	-0.007	0.008	22.028	-0.345	-0.345	0.000	0.000	0.000	0.000
88	A	133	VAL	0	0.030	0.022	18.380	-0.439	-0.439	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.002	-0.015	20.212	-0.553	-0.553	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.856	0.913	21.894	10.953	10.953	0.000	0.000	0.000	0.000
91	A	136	THR	0	-0.055	-0.028	19.712	0.222	0.222	0.000	0.000	0.000	0.000
92	A	137	LEU	0	0.010	-0.002	15.423	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	138	GLY	0	0.031	0.000	17.974	-0.432	-0.432	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.887	0.969	20.549	13.926	13.926	0.000	0.000	0.000	0.000
95	A	140	HIS	0	-0.035	-0.042	19.343	1.109	1.109	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.070	-0.024	19.263	0.058	0.058	0.000	0.000	0.000	0.000
97	A	142	GLY	0	0.021	0.013	22.103	0.312	0.312	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.054	-0.016	21.739	0.432	0.432	0.000	0.000	0.000	0.000
99	A	144	SER	0	0.021	-0.008	25.704	0.035	0.035	0.000	0.000	0.000	0.000
100	A	145	CYS	0	-0.024	-0.006	26.333	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	146	MET	0	0.027	0.025	28.475	0.264	0.264	0.000	0.000	0.000	0.000
102	A	147	VAL	0	-0.010	-0.009	30.082	-0.211	-0.211	0.000	0.000	0.000	0.000
103	A	148	THR	0	-0.040	-0.038	32.425	0.287	0.287	0.000	0.000	0.000	0.000
104	A	149	THR	0	-0.004	-0.019	33.980	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	150	GLY	0	0.042	0.037	36.837	0.237	0.237	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.024	0.010	38.704	-0.188	-0.188	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.028	-0.014	38.226	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	153	ASN	0	0.015	0.009	41.547	0.127	0.127	0.000	0.000	0.000	0.000
109	A	154	LEU	0	0.011	0.009	42.807	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	155	ARG	1	0.951	0.973	43.697	6.717	6.717	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.823	-0.918	42.048	-7.204	-7.204	0.000	0.000	0.000	0.000
112	A	157	ASP	-1	-0.770	-0.852	38.732	-8.470	-8.470	0.000	0.000	0.000	0.000
113	A	158	ILE	0	-0.025	-0.018	39.964	-0.095	-0.095	0.000	0.000	0.000	0.000
114	A	159	LEU	0	-0.042	-0.017	42.082	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	160	ARG	1	0.823	0.897	33.218	9.017	9.017	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.025	-0.022	36.588	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	162	ASN	0	-0.037	0.003	39.128	0.072	0.072	0.000	0.000	0.000	0.000
118	A	163	GLU	-1	-0.906	-0.936	37.188	-8.038	-8.038	0.000	0.000	0.000	0.000
119	A	164	THR	0	-0.010	-0.026	31.983	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	165	VAL	0	-0.036	-0.017	31.427	-0.135	-0.135	0.000	0.000	0.000	0.000
121	A	166	HIS	0	0.024	0.053	27.520	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	167	ILE	0	0.008	-0.002	23.391	-0.165	-0.165	0.000	0.000	0.000	0.000
123	A	168	LEU	0	0.003	0.004	27.819	0.216	0.216	0.000	0.000	0.000	0.000
124	A	169	VAL	0	0.013	0.001	26.981	-0.286	-0.286	0.000	0.000	0.000	0.000
125	A	170	GLY	0	0.047	0.007	29.816	0.315	0.315	0.000	0.000	0.000	0.000
126	A	171	THR	0	-0.004	0.015	32.362	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	172	PRO	0	0.041	0.003	34.319	0.191	0.191	0.000	0.000	0.000	0.000
128	A	173	GLY	0	0.047	0.023	36.663	0.091	0.091	0.000	0.000	0.000	0.000
129	A	174	ARG	1	0.819	0.897	38.179	7.982	7.982	0.000	0.000	0.000	0.000
130	A	175	VAL	0	0.048	0.022	34.220	0.070	0.070	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.024	0.015	37.616	0.063	0.063	0.000	0.000	0.000	0.000
132	A	177	ASP	-1	-0.833	-0.884	40.440	-7.001	-7.001	0.000	0.000	0.000	0.000
133	A	178	LEU	0	0.000	-0.011	38.448	0.148	0.148	0.000	0.000	0.000	0.000
134	A	179	ALA	0	0.001	0.015	38.682	0.067	0.067	0.000	0.000	0.000	0.000
135	A	180	SER	0	-0.049	-0.039	40.668	0.174	0.174	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.818	0.893	44.247	7.018	7.018	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.913	0.953	42.909	7.105	7.105	0.000	0.000	0.000	0.000
138	A	183	VAL	0	0.009	0.019	41.336	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.002	-0.006	36.966	-0.164	-0.164	0.000	0.000	0.000	0.000
140	A	185	ASP	-1	-0.800	-0.875	38.307	-8.222	-8.222	0.000	0.000	0.000	0.000
141	A	186	LEU	0	-0.026	-0.025	33.374	-0.264	-0.264	0.000	0.000	0.000	0.000
142	A	187	SER	0	0.019	-0.020	34.546	-0.265	-0.265	0.000	0.000	0.000	0.000
143	A	188	ASP	-1	-0.828	-0.909	32.090	-9.190	-9.190	0.000	0.000	0.000	0.000
144	A	189	CYS	0	-0.096	-0.020	29.909	-0.475	-0.475	0.000	0.000	0.000	0.000
145	A	190	SER	0	-0.013	-0.026	28.036	-0.162	-0.162	0.000	0.000	0.000	0.000
146	A	191	LEU	0	-0.040	-0.003	22.125	-0.307	-0.307	0.000	0.000	0.000	0.000
147	A	192	PHE	0	0.035	0.008	26.381	0.271	0.271	0.000	0.000	0.000	0.000
148	A	193	ILE	0	0.015	0.004	22.184	-0.453	-0.453	0.000	0.000	0.000	0.000
149	A	194	MET	0	-0.025	0.001	25.651	0.549	0.549	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.760	-0.885	23.667	-13.737	-13.737	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.903	-0.976	25.541	-10.890	-10.890	0.000	0.000	0.000	0.000
152	A	197	ALA	0	0.032	0.001	27.396	0.462	0.462	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.779	-0.880	29.346	-10.190	-10.190	0.000	0.000	0.000	0.000
154	A	199	LYS	1	0.888	0.946	30.011	10.488	10.488	0.000	0.000	0.000	0.000
155	A	200	MET	0	-0.046	-0.003	29.551	0.316	0.316	0.000	0.000	0.000	0.000
156	A	201	LEU	0	0.011	0.005	31.679	0.183	0.183	0.000	0.000	0.000	0.000
157	A	202	SER	0	-0.003	-0.003	35.299	0.057	0.057	0.000	0.000	0.000	0.000
158	A	203	ARG	1	0.940	0.939	38.096	7.368	7.368	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.832	-0.882	40.401	-7.719	-7.719	0.000	0.000	0.000	0.000
160	A	205	PHE	0	0.000	0.002	37.042	0.026	0.026	0.000	0.000	0.000	0.000
161	A	206	LYS	1	0.787	0.883	37.199	8.366	8.366	0.000	0.000	0.000	0.000
162	A	207	THR	0	0.019	-0.002	38.321	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	208	ILE	0	0.016	0.015	38.858	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.002	0.003	33.479	-0.115	-0.115	0.000	0.000	0.000	0.000
165	A	210	GLU	-1	-0.820	-0.893	36.406	-8.248	-8.248	0.000	0.000	0.000	0.000
166	A	211	GLN	0	0.022	0.016	38.292	0.017	0.017	0.000	0.000	0.000	0.000
167	A	212	ILE	0	-0.006	-0.010	34.666	0.006	0.006	0.000	0.000	0.000	0.000
168	A	213	LEU	0	-0.044	-0.028	32.377	-0.105	-0.105	0.000	0.000	0.000	0.000
169	A	214	SER	0	-0.051	-0.020	35.898	0.001	0.001	0.000	0.000	0.000	0.000
170	A	215	PHE	0	-0.035	-0.019	37.729	0.189	0.189	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.048	-0.002	31.678	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	217	PRO	0	-0.002	0.020	32.116	0.227	0.227	0.000	0.000	0.000	0.000
173	A	218	PRO	0	0.014	-0.015	33.614	-0.260	-0.260	0.000	0.000	0.000	0.000
174	A	219	THR	0	-0.044	-0.012	30.326	-0.153	-0.153	0.000	0.000	0.000	0.000
175	A	220	HIS	1	0.869	0.937	29.053	10.248	10.248	0.000	0.000	0.000	0.000
176	A	221	GLN	0	0.001	-0.002	20.337	0.132	0.132	0.000	0.000	0.000	0.000
177	A	222	SER	0	-0.014	-0.017	25.632	0.388	0.388	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.032	-0.009	19.878	-0.378	-0.378	0.000	0.000	0.000	0.000
179	A	224	LEU	0	0.001	-0.008	23.401	0.260	0.260	0.000	0.000	0.000	0.000
180	A	225	PHE	0	0.012	0.006	18.212	-0.488	-0.488	0.000	0.000	0.000	0.000
181	A	226	SER	0	-0.014	-0.013	23.593	0.594	0.594	0.000	0.000	0.000	0.000
182	A	227	ALA	0	0.002	0.010	24.546	-0.540	-0.540	0.000	0.000	0.000	0.000
183	A	228	THR	0	-0.070	-0.061	26.484	0.090	0.090	0.000	0.000	0.000	0.000
184	A	229	PHE	0	0.071	0.016	25.149	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.054	0.028	30.853	0.201	0.201	0.000	0.000	0.000	0.000
186	A	231	LEU	0	0.043	0.016	34.477	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	232	THR	0	-0.045	-0.030	36.787	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	233	VAL	0	0.048	0.040	30.286	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	234	LYS	1	0.874	0.918	31.538	9.567	9.567	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.840	-0.909	33.424	-8.329	-8.329	0.000	0.000	0.000	0.000
191	A	236	PHE	0	0.044	0.004	31.410	0.041	0.041	0.000	0.000	0.000	0.000
192	A	237	MET	0	-0.028	-0.012	29.184	-0.162	-0.162	0.000	0.000	0.000	0.000
193	A	238	VAL	0	0.000	0.001	31.624	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.860	0.942	33.709	8.036	8.036	0.000	0.000	0.000	0.000
195	A	240	HIS	1	0.775	0.865	32.955	9.024	9.024	0.000	0.000	0.000	0.000
196	A	241	LEU	0	-0.005	0.016	26.664	-0.221	-0.221	0.000	0.000	0.000	0.000
197	A	242	HIS	0	0.032	0.016	28.718	0.248	0.248	0.000	0.000	0.000	0.000
198	A	243	LYS	1	0.947	0.977	25.856	11.588	11.588	0.000	0.000	0.000	0.000
199	A	244	PRO	0	0.059	0.032	24.761	-0.546	-0.546	0.000	0.000	0.000	0.000
200	A	245	TYR	0	-0.101	-0.078	16.131	0.299	0.299	0.000	0.000	0.000	0.000
201	A	246	GLU	-1	-0.914	-0.964	21.614	-11.997	-11.997	0.000	0.000	0.000	0.000
202	A	247	ILE	0	0.030	0.019	16.126	-0.256	-0.256	0.000	0.000	0.000	0.000
203	A	248	ASN	0	-0.017	-0.026	17.269	0.494	0.494	0.000	0.000	0.000	0.000
204	A	249	LEU	0	0.014	-0.002	20.844	0.521	0.521	0.000	0.000	0.000	0.000
205	A	250	MET	0	-0.023	0.003	24.170	0.328	0.328	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.749	-0.830	26.100	-10.112	-10.112	0.000	0.000	0.000	0.000
207	A	252	GLU	-1	-0.875	-0.928	28.551	-10.099	-10.099	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.072	-0.023	23.400	-0.255	-0.255	0.000	0.000	0.000	0.000
209	A	254	THR	0	0.035	0.009	25.915	0.525	0.525	0.000	0.000	0.000	0.000
210	A	255	LEU	0	0.063	0.021	26.609	-0.483	-0.483	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.967	0.988	29.038	9.597	9.597	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.033	0.014	27.986	-0.439	-0.439	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.038	-0.008	24.798	-0.200	-0.200	0.000	0.000	0.000	0.000
214	A	259	THR	0	0.053	0.027	28.761	0.462	0.462	0.000	0.000	0.000	0.000
215	A	260	GLN	0	0.001	0.017	30.584	-0.307	-0.307	0.000	0.000	0.000	0.000
216	A	261	TYR	0	0.066	0.028	32.352	0.338	0.338	0.000	0.000	0.000	0.000
217	A	262	TYR	0	-0.024	-0.018	33.254	-0.260	-0.260	0.000	0.000	0.000	0.000
218	A	263	ALA	0	0.026	0.018	34.639	0.185	0.185	0.000	0.000	0.000	0.000
219	A	264	PHE	0	-0.002	-0.002	36.323	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	265	VAL	0	-0.029	-0.017	35.000	0.013	0.013	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.878	-0.945	38.500	-7.411	-7.411	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.767	-0.883	33.927	-9.335	-9.335	0.000	0.000	0.000	0.000
223	A	268	ARG	1	0.943	0.966	35.439	7.257	7.257	0.000	0.000	0.000	0.000
224	A	269	GLN	0	0.046	0.023	36.330	-0.170	-0.170	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.815	0.927	31.826	9.216	9.216	0.000	0.000	0.000	0.000
226	A	271	LEU	0	0.025	0.007	28.753	-0.225	-0.225	0.000	0.000	0.000	0.000
227	A	272	HIS	0	0.048	0.023	31.034	-0.314	-0.314	0.000	0.000	0.000	0.000
228	A	273	CYS	0	-0.012	0.020	33.393	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	274	LEU	0	0.034	0.017	25.725	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	275	ASN	0	0.035	0.023	28.808	-0.509	-0.509	0.000	0.000	0.000	0.000
231	A	276	THR	0	-0.020	-0.020	29.855	0.034	0.034	0.000	0.000	0.000	0.000
232	A	277	LEU	0	-0.005	0.000	29.719	0.024	0.024	0.000	0.000	0.000	0.000
233	A	278	PHE	0	0.010	-0.017	22.462	-0.188	-0.188	0.000	0.000	0.000	0.000
234	A	279	SER	0	-0.058	-0.016	27.027	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	280	LYS	1	0.905	0.951	29.693	9.141	9.141	0.000	0.000	0.000	0.000
236	A	281	LEU	0	-0.044	-0.014	27.304	0.082	0.082	0.000	0.000	0.000	0.000
237	A	282	GLN	0	0.037	0.017	25.464	0.136	0.136	0.000	0.000	0.000	0.000
238	A	283	ILE	0	-0.044	-0.022	20.560	-0.204	-0.204	0.000	0.000	0.000	0.000
239	A	284	ASN	0	0.006	0.023	17.506	-0.621	-0.621	0.000	0.000	0.000	0.000
240	A	285	GLN	0	-0.028	-0.042	12.392	-0.696	-0.696	0.000	0.000	0.000	0.000
241	A	286	ALA	0	0.003	-0.004	18.002	0.683	0.683	0.000	0.000	0.000	0.000
242	A	287	ILE	0	-0.021	-0.009	16.521	-0.811	-0.811	0.000	0.000	0.000	0.000
243	A	288	ILE	0	-0.014	-0.003	19.871	0.818	0.818	0.000	0.000	0.000	0.000
244	A	289	PHE	0	0.049	0.015	20.963	-0.470	-0.470	0.000	0.000	0.000	0.000
245	A	290	CYS	0	-0.035	-0.019	24.160	0.558	0.558	0.000	0.000	0.000	0.000
246	A	291	ASN	0	-0.018	-0.030	25.869	-0.578	-0.578	0.000	0.000	0.000	0.000
247	A	292	SER	0	-0.015	-0.011	27.357	0.218	0.218	0.000	0.000	0.000	0.000
248	A	293	THR	0	0.071	0.024	23.740	0.080	0.080	0.000	0.000	0.000	0.000
249	A	294	ASN	0	0.033	0.024	24.353	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	295	ARG	1	0.762	0.823	26.882	9.773	9.773	0.000	0.000	0.000	0.000
251	A	296	VAL	0	-0.016	0.012	20.656	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	297	GLU	-1	-0.804	-0.890	21.877	-13.213	-13.213	0.000	0.000	0.000	0.000
253	A	298	LEU	0	-0.017	-0.014	23.530	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	299	LEU	0	-0.044	-0.009	24.776	0.216	0.216	0.000	0.000	0.000	0.000
255	A	300	ALA	0	0.053	0.021	20.317	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.814	0.901	22.317	11.164	11.164	0.000	0.000	0.000	0.000
257	A	302	LYS	1	0.974	0.985	24.123	9.976	9.976	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.002	-0.007	21.252	0.236	0.236	0.000	0.000	0.000	0.000
259	A	304	THR	0	-0.005	-0.011	20.312	-0.293	-0.293	0.000	0.000	0.000	0.000
260	A	305	ASP	-1	-0.832	-0.896	22.418	-11.150	-11.150	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.066	-0.029	25.873	0.329	0.329	0.000	0.000	0.000	0.000
262	A	307	GLY	0	0.036	0.034	23.278	0.178	0.178	0.000	0.000	0.000	0.000
263	A	308	TYR	0	-0.102	-0.074	21.479	-0.560	-0.560	0.000	0.000	0.000	0.000
264	A	309	SER	0	-0.021	-0.010	15.993	-0.234	-0.234	0.000	0.000	0.000	0.000
265	A	310	CYS	0	-0.028	-0.009	16.581	-0.102	-0.102	0.000	0.000	0.000	0.000
266	A	311	TYR	0	0.054	0.030	9.952	-0.990	-0.990	0.000	0.000	0.000	0.000
267	A	312	TYR	0	0.011	-0.009	15.399	0.692	0.692	0.000	0.000	0.000	0.000
268	A	313	SER	0	0.031	0.006	14.323	-0.597	-0.597	0.000	0.000	0.000	0.000
269	A	314	HIS	0	-0.018	-0.044	16.568	0.535	0.535	0.000	0.000	0.000	0.000
270	A	315	ALA	0	0.002	-0.003	19.132	-0.452	-0.452	0.000	0.000	0.000	0.000
271	A	316	ARG	1	0.887	0.946	21.170	11.908	11.908	0.000	0.000	0.000	0.000
272	A	317	MET	0	-0.014	0.038	14.965	0.348	0.348	0.000	0.000	0.000	0.000
273	A	318	LYS	1	0.915	0.941	15.981	16.625	16.625	0.000	0.000	0.000	0.000
274	A	319	GLN	0	-0.012	-0.021	13.130	-1.460	-1.460	0.000	0.000	0.000	0.000
275	A	320	GLN	0	0.078	0.035	11.524	-0.565	-0.565	0.000	0.000	0.000	0.000
276	A	321	GLU	-1	-0.813	-0.884	10.542	-19.668	-19.668	0.000	0.000	0.000	0.000
277	A	322	ARG	1	0.791	0.875	11.559	15.933	15.933	0.000	0.000	0.000	0.000
278	A	323	ASN	0	0.015	0.004	8.668	0.979	0.979	0.000	0.000	0.000	0.000
279	A	324	LYS	1	0.888	0.935	6.825	26.680	26.680	0.000	0.000	0.000	0.000
280	A	325	VAL	0	0.010	0.006	7.346	-2.134	-2.134	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.012	-0.008	8.149	0.191	0.191	0.000	0.000	0.000	0.000
283	A	328	GLU	-1	-0.809	-0.877	5.420	-34.273	-34.273	0.000	0.000	0.000	0.000
284	A	329	PHE	0	-0.003	-0.009	7.007	1.544	1.544	0.000	0.000	0.000	0.000
285	A	330	ARG	1	0.841	0.901	5.067	40.439	40.439	0.000	0.000	0.000	0.000
287	A	332	GLY	0	0.036	0.030	7.509	1.099	1.099	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.042	-0.013	10.218	1.711	1.711	0.000	0.000	0.000	0.000
290	A	335	ARG	1	1.007	1.020	13.632	13.762	13.762	0.000	0.000	0.000	0.000
291	A	336	THR	0	-0.007	-0.010	16.620	0.539	0.539	0.000	0.000	0.000	0.000
292	A	337	LEU	0	0.011	0.022	13.837	-0.637	-0.637	0.000	0.000	0.000	0.000
293	A	338	VAL	0	0.015	0.010	16.843	0.756	0.756	0.000	0.000	0.000	0.000
294	A	339	CYS	0	-0.042	-0.026	18.134	-0.651	-0.651	0.000	0.000	0.000	0.000
295	A	340	SER	0	0.023	-0.020	20.189	0.577	0.577	0.000	0.000	0.000	0.000
296	A	341	ASP	-1	-0.835	-0.885	20.041	-14.297	-14.297	0.000	0.000	0.000	0.000
297	A	342	LEU	0	0.066	0.040	17.165	-0.626	-0.626	0.000	0.000	0.000	0.000
298	A	343	LEU	0	0.018	0.009	12.219	0.621	0.621	0.000	0.000	0.000	0.000
299	A	344	THR	0	-0.009	-0.008	13.704	0.205	0.205	0.000	0.000	0.000	0.000
300	A	345	ARG	1	0.801	0.896	16.128	13.525	13.525	0.000	0.000	0.000	0.000
301	A	346	GLY	0	0.105	0.059	19.594	0.301	0.301	0.000	0.000	0.000	0.000
302	A	347	ILE	0	-0.015	-0.004	17.381	-1.095	-1.095	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.920	-0.966	13.505	-20.409	-20.409	0.000	0.000	0.000	0.000
304	A	349	ILE	0	0.009	0.005	11.732	-0.786	-0.786	0.000	0.000	0.000	0.000
305	A	350	GLN	0	-0.015	-0.024	14.203	0.474	0.474	0.000	0.000	0.000	0.000
306	A	351	ALA	0	0.054	0.049	14.646	0.941	0.941	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.063	-0.031	15.902	0.776	0.776	0.000	0.000	0.000	0.000
308	A	353	ASN	0	0.017	0.001	18.407	0.005	0.005	0.000	0.000	0.000	0.000
309	A	354	VAL	0	-0.007	0.009	21.827	0.763	0.763	0.000	0.000	0.000	0.000
310	A	355	VAL	0	-0.008	-0.006	21.897	-0.664	-0.664	0.000	0.000	0.000	0.000
311	A	356	ILE	0	0.006	0.002	23.945	0.605	0.605	0.000	0.000	0.000	0.000
312	A	357	ASN	0	0.020	0.004	25.447	-0.644	-0.644	0.000	0.000	0.000	0.000
313	A	358	PHE	0	0.039	0.009	27.091	0.426	0.426	0.000	0.000	0.000	0.000
314	A	359	ASP	-1	-0.796	-0.863	28.524	-9.765	-9.765	0.000	0.000	0.000	0.000
315	A	360	PHE	0	0.073	0.042	29.612	-0.349	-0.349	0.000	0.000	0.000	0.000
316	A	361	PRO	0	-0.024	0.004	29.776	0.110	0.110	0.000	0.000	0.000	0.000
317	A	362	LYS	1	0.917	0.948	31.619	9.182	9.182	0.000	0.000	0.000	0.000
318	A	363	THR	0	0.039	0.029	32.392	0.190	0.190	0.000	0.000	0.000	0.000
319	A	364	ALA	0	0.131	0.070	32.451	-0.297	-0.297	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.844	-0.914	29.206	-10.661	-10.661	0.000	0.000	0.000	0.000
321	A	366	THR	0	-0.069	-0.046	27.692	-0.463	-0.463	0.000	0.000	0.000	0.000
322	A	367	TYR	0	-0.030	-0.048	27.488	-0.452	-0.452	0.000	0.000	0.000	0.000
323	A	368	LEU	0	0.024	0.015	27.600	-0.426	-0.426	0.000	0.000	0.000	0.000
324	A	369	HIS	0	-0.084	-0.059	24.083	-0.718	-0.718	0.000	0.000	0.000	0.000
325	A	370	ARG	1	0.745	0.889	22.888	11.033	11.033	0.000	0.000	0.000	0.000
326	A	371	ILE	0	-0.012	-0.011	23.096	-0.516	-0.516	0.000	0.000	0.000	0.000
327	A	372	GLY	0	0.027	0.034	25.302	0.048	0.048	0.000	0.000	0.000	0.000
328	A	373	ARG	1	0.768	0.876	21.091	12.021	12.021	0.000	0.000	0.000	0.000
329	A	374	SER	0	0.043	0.004	20.388	0.751	0.751	0.000	0.000	0.000	0.000
330	A	375	GLY	0	0.028	0.013	21.196	0.212	0.212	0.000	0.000	0.000	0.000
331	A	376	ARG	1	0.904	0.945	17.652	16.354	16.354	0.000	0.000	0.000	0.000
332	A	377	PHE	0	0.058	0.018	22.277	0.147	0.147	0.000	0.000	0.000	0.000
333	A	378	GLY	0	0.009	0.007	25.873	0.358	0.358	0.000	0.000	0.000	0.000
334	A	379	HIS	0	-0.026	0.002	20.958	-0.168	-0.168	0.000	0.000	0.000	0.000
335	A	380	LEU	0	0.014	0.016	24.639	0.370	0.370	0.000	0.000	0.000	0.000
336	A	381	GLY	0	0.005	0.001	24.835	-0.582	-0.582	0.000	0.000	0.000	0.000
337	A	382	LEU	0	-0.022	0.006	25.867	0.484	0.484	0.000	0.000	0.000	0.000
338	A	383	ALA	0	-0.003	-0.002	26.173	-0.488	-0.488	0.000	0.000	0.000	0.000
339	A	384	ILE	0	0.008	0.006	28.172	0.447	0.447	0.000	0.000	0.000	0.000
340	A	385	ASN	0	-0.007	-0.009	29.299	-0.504	-0.504	0.000	0.000	0.000	0.000
341	A	386	LEU	0	0.007	0.002	30.130	0.299	0.299	0.000	0.000	0.000	0.000
342	A	387	ILE	0	-0.015	0.009	33.219	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	388	ASN	0	0.049	0.026	36.358	0.306	0.306	0.000	0.000	0.000	0.000
344	A	389	TRP	0	0.070	0.010	38.765	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	390	ASN	0	-0.023	-0.008	40.012	0.262	0.262	0.000	0.000	0.000	0.000
346	A	391	ASP	-1	-0.865	-0.930	36.097	-8.747	-8.747	0.000	0.000	0.000	0.000
347	A	392	ARG	1	0.919	0.957	38.649	6.879	6.879	0.000	0.000	0.000	0.000
348	A	393	PHE	0	0.022	0.007	41.435	0.051	0.051	0.000	0.000	0.000	0.000
349	A	394	ASN	0	-0.008	-0.009	36.914	0.016	0.016	0.000	0.000	0.000	0.000
350	A	395	LEU	0	0.004	0.007	36.707	-0.161	-0.161	0.000	0.000	0.000	0.000
351	A	396	TYR	0	0.073	0.050	38.311	-0.070	-0.070	0.000	0.000	0.000	0.000
352	A	397	LYS	1	0.843	0.923	37.788	8.218	8.218	0.000	0.000	0.000	0.000
353	A	398	ILE	0	-0.038	-0.020	33.530	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	399	GLU	-1	-0.850	-0.925	36.423	-8.149	-8.149	0.000	0.000	0.000	0.000
355	A	400	GLN	0	-0.011	-0.007	38.247	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.951	-1.001	37.246	-8.321	-8.321	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.091	-0.046	31.841	-0.172	-0.172	0.000	0.000	0.000	0.000
358	A	403	GLY	0	-0.002	0.022	35.710	-0.111	-0.111	0.000	0.000	0.000	0.000
359	A	404	THR	0	-0.072	-0.032	33.859	-0.117	-0.117	0.000	0.000	0.000	0.000
360	A	405	GLU	-1	-0.899	-0.943	36.601	-7.868	-7.868	0.000	0.000	0.000	0.000
361	A	406	ILE	0	-0.084	-0.058	34.078	-0.370	-0.370	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.079	0.050	36.499	0.193	0.193	0.000	0.000	0.000	0.000
363	A	408	ALA	0	-0.012	-0.017	37.440	-0.196	-0.196	0.000	0.000	0.000	0.000
364	A	409	ILE	0	-0.046	-0.023	33.374	-0.045	-0.045	0.000	0.000	0.000	0.000
365	A	410	PRO	0	0.011	0.019	36.353	0.201	0.201	0.000	0.000	0.000	0.000
366	A	411	ALA	0	-0.016	-0.023	37.407	-0.193	-0.193	0.000	0.000	0.000	0.000
367	A	412	THR	0	-0.045	-0.023	36.266	-0.203	-0.203	0.000	0.000	0.000	0.000
368	A	413	ILE	0	0.013	0.006	31.947	0.105	0.105	0.000	0.000	0.000	0.000
369	A	414	ASP	-1	-0.815	-0.885	33.298	-9.249	-9.249	0.000	0.000	0.000	0.000
370	A	415	LYS	1	0.980	0.982	29.466	9.829	9.829	0.000	0.000	0.000	0.000
371	A	416	SER	0	-0.007	-0.023	29.586	-0.369	-0.369	0.000	0.000	0.000	0.000
372	A	417	LEU	0	-0.029	-0.013	30.628	-0.154	-0.154	0.000	0.000	0.000	0.000
373	A	418	TYR	0	-0.091	-0.043	25.882	-0.264	-0.264	0.000	0.000	0.000	0.000
374	A	419	VAL	0	-0.016	-0.009	25.195	-0.612	-0.612	0.000	0.000	0.000	0.000
375	A	420	ALA	0	-0.019	-0.003	24.431	0.398	0.398	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.933	-0.963	24.212	-11.915	-11.915	0.000	0.000	0.000	0.000
377	A	422	ASN	-1	-0.986	-0.985	18.618	-16.510	-16.510	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ASN)