FMO DATABASE

FMODB ID: 6ZMVZ

Calculation Name: 2A3R-A-Xray547

Preferred Name: Sulfotransferase 1A3/1A4

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-3'-5'-diphosphate | l-dopamine

Ligand 3-letter code: A3P | LDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A3R

Chain ID: A

ChEMBL ID: CHEMBL1743293

UniProt ID: P0DMM9

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4484951.18893
FMO2-HF: Nuclear repulsion	4367352.066803
FMO2-HF: Total energy	-117599.122127
FMO2-MP2: Total energy	-117939.152615

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-434.933	-422.888	42.85	-21.773	-33.12	-0.233

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.659 / q_NPA : 1.819

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	11	PRO	0	0.021	0.005	3.849	-5.169	-3.773	-0.014	-0.586	-0.796	0.002
135	A	143	HIS	0	0.007	-0.004	3.476	-6.910	-6.309	0.003	-0.225	-0.380	-0.001
136	A	144	ARG	1	0.889	0.947	1.845	23.814	20.862	10.794	-3.586	-4.256	-0.040
137	A	145	MET	0	-0.065	-0.008	2.188	-17.041	-17.361	4.165	-1.538	-2.307	-0.022
138	A	146	GLU	-1	-0.796	-0.877	3.701	-81.032	-80.467	0.006	-0.179	-0.391	-0.001
139	A	147	LYS	0	0.031	0.031	1.916	-51.247	-53.993	17.393	-6.184	-8.463	-0.049
140	A	148	ALA	0	0.020	0.006	2.618	-25.991	-21.872	1.579	-2.532	-3.166	-0.031
141	A	149	HIS	1	0.779	0.873	2.788	84.302	85.431	0.081	-0.366	-0.844	-0.001
142	A	150	PRO	0	0.037	0.022	2.175	-37.351	-32.648	4.736	-3.970	-5.468	-0.049
143	A	151	GLU	-1	-0.871	-0.958	2.391	-137.145	-131.675	3.971	-3.170	-6.270	-0.043
144	A	152	PRO	0	-0.075	-0.026	3.056	14.067	13.995	0.137	0.589	-0.654	0.002
244	A	252	ILE	0	0.004	0.017	4.079	1.824	1.976	-0.001	-0.026	-0.125	0.000
4	A	12	LEU	0	-0.044	-0.022	6.472	-0.888	-0.888	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.863	-0.933	8.966	-45.733	-45.733	0.000	0.000	0.000	0.000
6	A	14	TYR	0	-0.019	-0.019	12.100	0.351	0.351	0.000	0.000	0.000	0.000
7	A	15	VAL	0	0.011	0.006	15.536	1.593	1.593	0.000	0.000	0.000	0.000
8	A	16	LYS	1	0.924	0.958	18.176	24.651	24.651	0.000	0.000	0.000	0.000
9	A	17	GLY	0	0.028	0.023	19.985	0.799	0.799	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.003	0.007	16.318	-0.494	-0.494	0.000	0.000	0.000	0.000
11	A	19	PRO	0	0.020	0.026	12.629	-0.564	-0.564	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.018	-0.014	12.021	0.140	0.140	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.021	0.008	6.291	-2.125	-2.125	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.907	0.947	7.752	52.191	52.191	0.000	0.000	0.000	0.000
15	A	23	TYR	0	0.045	0.020	5.861	-0.774	-0.774	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.053	0.017	10.748	2.774	2.774	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.020	-0.011	12.414	3.148	3.148	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.875	-0.930	12.235	-41.729	-41.729	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.018	0.011	14.899	2.356	2.356	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.015	-0.013	16.843	2.019	2.019	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.003	0.013	18.994	1.554	1.554	0.000	0.000	0.000	0.000
22	A	30	PRO	0	0.022	0.001	19.412	1.458	1.458	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.023	0.019	19.313	1.399	1.399	0.000	0.000	0.000	0.000
24	A	32	GLN	0	-0.087	-0.036	22.834	1.045	1.045	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.067	-0.037	25.616	0.995	0.995	0.000	0.000	0.000	0.000
26	A	34	PHE	0	-0.011	-0.006	24.968	0.430	0.430	0.000	0.000	0.000	0.000
27	A	35	GLN	0	-0.009	-0.001	27.043	0.176	0.176	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.019	0.009	29.708	-0.265	-0.265	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.816	0.871	30.981	18.454	18.454	0.000	0.000	0.000	0.000
30	A	38	PRO	0	0.018	-0.002	33.708	-0.319	-0.319	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.828	-0.876	35.362	-17.527	-17.527	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.756	-0.838	29.747	-20.716	-20.716	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.051	-0.020	27.706	0.418	0.418	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.010	0.001	23.595	-0.817	-0.817	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.007	-0.001	21.574	0.427	0.427	0.000	0.000	0.000	0.000
36	A	44	ASN	0	-0.011	-0.018	21.066	-1.559	-1.559	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.022	0.009	17.501	0.600	0.600	0.000	0.000	0.000	0.000
38	A	46	TYR	0	0.057	0.044	14.171	-1.958	-1.958	0.000	0.000	0.000	0.000
39	A	47	PRO	0	0.024	0.016	11.853	0.553	0.553	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.813	0.920	10.213	46.382	46.382	0.000	0.000	0.000	0.000
41	A	49	SER	0	0.013	0.010	14.233	1.314	1.314	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.030	0.010	17.358	1.393	1.393	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.018	-0.002	17.058	0.344	0.344	0.000	0.000	0.000	0.000
44	A	52	THR	0	0.010	0.007	16.076	0.809	0.809	0.000	0.000	0.000	0.000
45	A	53	TRP	0	-0.052	-0.021	18.983	0.533	0.533	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.074	0.029	21.916	0.895	0.895	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.012	-0.004	21.053	0.663	0.663	0.000	0.000	0.000	0.000
48	A	56	GLN	0	0.049	0.032	23.227	0.125	0.125	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.009	-0.010	24.896	0.845	0.845	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.038	0.018	26.194	0.809	0.809	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.710	-0.825	26.593	-21.066	-21.066	0.000	0.000	0.000	0.000
52	A	60	MET	0	-0.029	-0.019	28.481	0.546	0.546	0.000	0.000	0.000	0.000
53	A	61	ILE	0	0.007	0.009	30.761	0.696	0.696	0.000	0.000	0.000	0.000
54	A	62	TYR	0	-0.042	-0.034	30.879	0.709	0.709	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.020	-0.019	30.736	1.005	1.005	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.009	0.001	33.926	0.390	0.390	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.003	-0.013	34.123	0.420	0.420	0.000	0.000	0.000	0.000
58	A	66	ASP	-1	-0.850	-0.899	34.447	-17.452	-17.452	0.000	0.000	0.000	0.000
59	A	67	LEU	0	0.028	-0.009	28.582	-0.586	-0.586	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.853	-0.913	30.352	-19.804	-19.804	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.855	0.910	31.444	16.421	16.421	0.000	0.000	0.000	0.000
62	A	70	CYS	0	-0.098	-0.037	27.824	-0.570	-0.570	0.000	0.000	0.000	0.000
63	A	71	ASN	0	-0.063	-0.033	26.814	-1.773	-1.773	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.794	0.873	27.404	20.973	20.973	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.057	0.038	24.312	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.057	0.023	19.546	0.443	0.443	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.032	-0.014	17.893	0.339	0.339	0.000	0.000	0.000	0.000
68	A	76	TYR	0	-0.022	-0.021	16.817	0.527	0.527	0.000	0.000	0.000	0.000
69	A	77	VAL	0	0.008	0.010	19.039	-0.263	-0.263	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.695	0.829	22.289	25.371	25.371	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.036	-0.017	22.121	1.088	1.088	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.013	0.024	21.100	-1.606	-1.606	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.029	-0.022	12.936	0.393	0.393	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.049	0.020	18.488	-0.875	-0.875	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.708	-0.833	15.513	-33.636	-33.636	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.052	-0.008	13.407	-1.865	-1.865	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.011	-0.032	13.139	4.008	4.008	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.859	-0.917	10.435	-54.456	-54.456	0.000	0.000	0.000	0.000
79	A	87	PRO	0	-0.053	-0.046	7.334	3.166	3.166	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.004	0.004	10.652	-1.075	-1.075	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.941	-0.959	13.961	-35.125	-35.125	0.000	0.000	0.000	0.000
82	A	90	PRO	0	-0.019	-0.008	15.847	0.286	0.286	0.000	0.000	0.000	0.000
83	A	91	SER	0	0.050	0.030	17.214	-0.759	-0.759	0.000	0.000	0.000	0.000
84	A	92	GLY	0	0.019	0.015	18.026	1.440	1.440	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.027	-0.025	19.845	1.412	1.412	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.903	-0.932	21.403	-24.850	-24.850	0.000	0.000	0.000	0.000
87	A	95	THR	0	0.011	-0.011	21.015	1.091	1.091	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.050	-0.024	23.418	1.183	1.183	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.787	0.913	25.633	24.213	24.213	0.000	0.000	0.000	0.000
90	A	98	ASP	-1	-0.865	-0.937	27.730	-20.963	-20.963	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.065	-0.041	26.705	0.123	0.123	0.000	0.000	0.000	0.000
92	A	100	PRO	0	-0.021	-0.019	29.218	0.376	0.376	0.000	0.000	0.000	0.000
93	A	101	PRO	0	-0.031	-0.005	31.913	-0.307	-0.307	0.000	0.000	0.000	0.000
94	A	102	PRO	0	-0.022	0.003	33.626	0.429	0.429	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.803	0.860	28.453	20.746	20.746	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.023	0.005	26.045	0.049	0.049	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.012	0.005	23.190	-0.678	-0.678	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.874	0.968	14.337	37.373	37.373	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.039	-0.051	18.748	-0.378	-0.378	0.000	0.000	0.000	0.000
100	A	108	HIS	0	-0.074	-0.058	14.105	-1.571	-1.571	0.000	0.000	0.000	0.000
101	A	109	LEU	0	0.005	0.024	17.466	-0.644	-0.644	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.048	0.028	18.388	0.968	0.968	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.027	0.008	21.525	0.095	0.095	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.018	-0.005	23.225	0.437	0.437	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.076	-0.055	18.182	0.061	0.061	0.000	0.000	0.000	0.000
106	A	114	LEU	0	-0.008	0.017	22.322	-0.471	-0.471	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.018	0.002	22.951	0.873	0.873	0.000	0.000	0.000	0.000
108	A	116	GLN	0	0.049	0.023	26.006	0.552	0.552	0.000	0.000	0.000	0.000
109	A	117	THR	0	0.065	0.047	28.637	0.412	0.412	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.002	-0.015	25.656	0.499	0.499	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.005	0.006	29.434	0.336	0.336	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.901	-0.950	32.394	-17.696	-17.696	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.089	-0.066	33.792	1.005	1.005	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.813	0.908	34.939	17.287	17.287	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.010	0.016	29.499	0.145	0.145	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.893	0.946	31.730	16.894	16.894	0.000	0.000	0.000	0.000
117	A	125	VAL	0	0.016	0.004	26.341	-0.639	-0.639	0.000	0.000	0.000	0.000
118	A	126	VAL	0	-0.036	-0.012	26.269	0.631	0.631	0.000	0.000	0.000	0.000
119	A	127	TYR	0	-0.020	-0.031	21.326	-0.895	-0.895	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.030	-0.018	21.953	0.712	0.712	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.041	0.031	21.446	-1.423	-1.423	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.835	0.918	16.857	30.288	30.288	0.000	0.000	0.000	0.000
123	A	131	ASN	0	-0.020	-0.032	20.931	-0.983	-0.983	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.032	0.016	18.807	-1.257	-1.257	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.853	0.917	17.625	21.850	21.850	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.772	-0.895	17.159	-28.989	-28.989	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.059	-0.012	14.713	-2.222	-2.222	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.029	0.028	13.379	-3.082	-3.082	0.000	0.000	0.000	0.000
129	A	137	VAL	0	0.048	0.021	12.035	-3.577	-3.577	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.080	-0.054	11.598	-3.627	-3.627	0.000	0.000	0.000	0.000
131	A	139	TYR	0	-0.012	-0.035	8.422	-5.522	-5.522	0.000	0.000	0.000	0.000
132	A	140	TYR	0	-0.005	0.006	7.561	-5.334	-5.334	0.000	0.000	0.000	0.000
133	A	141	HIS	0	-0.016	-0.025	6.669	-9.320	-9.320	0.000	0.000	0.000	0.000
134	A	142	PHE	0	0.009	-0.008	6.204	-4.217	-4.217	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.055	0.035	6.334	7.993	7.993	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.012	-0.001	8.430	-0.931	-0.931	0.000	0.000	0.000	0.000
147	A	155	TRP	0	0.018	0.000	11.825	-1.818	-1.818	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.852	-0.907	12.710	-31.379	-31.379	0.000	0.000	0.000	0.000
149	A	157	SER	0	0.005	0.011	11.912	0.954	0.954	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.004	-0.006	7.904	-0.218	-0.218	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.003	-0.003	11.662	0.791	0.791	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.794	-0.886	14.882	-28.040	-28.040	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.963	0.980	9.865	50.352	50.352	0.000	0.000	0.000	0.000
154	A	162	PHE	0	-0.067	-0.028	13.317	0.606	0.606	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.053	-0.014	14.869	1.817	1.817	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.004	0.006	16.644	1.406	1.406	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.012	-0.001	16.228	1.071	1.071	0.000	0.000	0.000	0.000
158	A	166	GLU	-1	-0.938	-0.974	13.054	-38.740	-38.740	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.033	-0.024	10.009	-4.643	-4.643	0.000	0.000	0.000	0.000
160	A	168	SER	0	0.026	0.009	9.134	2.147	2.147	0.000	0.000	0.000	0.000
161	A	169	TYR	0	-0.085	-0.073	10.950	-0.887	-0.887	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.020	0.033	13.932	2.722	2.722	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.052	0.015	15.572	-0.909	-0.909	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.020	0.006	17.084	0.887	0.887	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.004	-0.018	18.630	1.041	1.041	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.018	0.012	21.649	0.134	0.134	0.000	0.000	0.000	0.000
167	A	175	HIS	0	0.015	0.015	18.672	1.752	1.752	0.000	0.000	0.000	0.000
168	A	176	VAL	0	0.008	0.001	21.325	0.835	0.835	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.005	-0.023	23.667	1.084	1.084	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.862	-0.933	23.902	-24.340	-24.340	0.000	0.000	0.000	0.000
171	A	179	TRP	0	0.007	-0.009	22.574	1.392	1.392	0.000	0.000	0.000	0.000
172	A	180	TRP	0	-0.032	-0.008	26.911	0.484	0.484	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.851	-0.899	29.342	-17.324	-17.324	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.022	-0.009	29.272	0.617	0.617	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.063	-0.051	30.997	0.532	0.532	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.855	0.924	32.620	17.157	17.157	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.043	-0.028	34.994	0.383	0.383	0.000	0.000	0.000	0.000
178	A	186	HIS	0	0.015	0.022	31.539	0.462	0.462	0.000	0.000	0.000	0.000
179	A	187	PRO	0	-0.010	0.000	33.888	0.025	0.025	0.000	0.000	0.000	0.000
180	A	188	VAL	0	0.008	0.001	28.504	-0.554	-0.554	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.002	0.011	30.320	0.412	0.412	0.000	0.000	0.000	0.000
182	A	190	TYR	0	-0.008	-0.017	25.779	-0.930	-0.930	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.043	-0.018	26.592	0.626	0.626	0.000	0.000	0.000	0.000
184	A	192	PHE	0	0.070	0.036	25.296	-0.855	-0.855	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.006	-0.020	20.230	0.106	0.106	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.779	-0.899	22.997	-24.430	-24.430	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.785	-0.879	26.115	-18.902	-18.902	0.000	0.000	0.000	0.000
188	A	196	MET	0	-0.047	-0.027	24.646	0.342	0.342	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.796	0.898	23.188	23.419	23.419	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.768	-0.825	27.074	-17.593	-17.593	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.023	-0.018	30.690	0.444	0.444	0.000	0.000	0.000	0.000
192	A	200	PRO	0	0.045	0.022	28.838	0.102	0.102	0.000	0.000	0.000	0.000
193	A	201	LYS	1	0.855	0.909	30.753	15.416	15.416	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.788	0.873	31.803	18.056	18.056	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.776	-0.873	29.526	-18.572	-18.572	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.008	-0.012	30.513	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.016	0.009	32.389	0.213	0.213	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.889	0.941	32.304	18.333	18.333	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.019	-0.008	28.529	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.025	-0.020	32.693	0.008	0.008	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.911	-0.947	35.705	-15.220	-15.220	0.000	0.000	0.000	0.000
202	A	210	PHE	0	-0.018	0.002	31.209	0.241	0.241	0.000	0.000	0.000	0.000
203	A	211	VAL	0	-0.050	-0.034	32.159	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	212	GLY	0	-0.018	0.009	35.352	0.156	0.156	0.000	0.000	0.000	0.000
205	A	213	ARG	1	0.849	0.938	35.577	17.493	17.493	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.017	-0.004	39.033	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.003	-0.004	35.601	-0.178	-0.178	0.000	0.000	0.000	0.000
208	A	216	PRO	0	0.038	0.021	40.143	0.170	0.170	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.809	-0.901	40.351	-15.176	-15.176	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.911	-0.954	39.763	-14.433	-14.433	0.000	0.000	0.000	0.000
211	A	219	THR	0	-0.009	-0.009	36.943	-0.306	-0.306	0.000	0.000	0.000	0.000
212	A	220	MET	0	0.006	0.017	35.703	-0.741	-0.741	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.825	-0.908	34.931	-16.285	-16.285	0.000	0.000	0.000	0.000
214	A	222	PHE	0	0.002	-0.011	33.620	-0.550	-0.550	0.000	0.000	0.000	0.000
215	A	223	MET	0	0.020	0.008	30.974	-0.480	-0.480	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.009	0.029	30.373	-0.803	-0.803	0.000	0.000	0.000	0.000
217	A	225	GLN	0	-0.022	-0.006	29.824	-0.855	-0.855	0.000	0.000	0.000	0.000
218	A	226	HIS	1	0.828	0.910	28.376	18.257	18.257	0.000	0.000	0.000	0.000
219	A	227	THR	0	0.002	-0.011	25.898	-0.766	-0.766	0.000	0.000	0.000	0.000
220	A	228	SER	0	0.008	0.018	25.716	-0.725	-0.725	0.000	0.000	0.000	0.000
221	A	229	PHE	0	0.019	-0.003	17.606	-0.403	-0.403	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.957	0.968	21.875	20.759	20.759	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.857	-0.933	23.595	-21.538	-21.538	0.000	0.000	0.000	0.000
224	A	232	MET	0	-0.032	-0.004	20.762	-0.298	-0.298	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.917	0.970	16.713	29.661	29.661	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.877	0.951	19.551	20.758	20.758	0.000	0.000	0.000	0.000
227	A	235	ASN	0	0.059	0.040	22.146	-0.284	-0.284	0.000	0.000	0.000	0.000
228	A	236	PRO	0	0.059	0.041	19.582	-1.076	-1.076	0.000	0.000	0.000	0.000
229	A	237	MET	0	0.021	0.024	19.618	-1.504	-1.504	0.000	0.000	0.000	0.000
230	A	238	THR	0	-0.023	-0.045	19.838	0.499	0.499	0.000	0.000	0.000	0.000
231	A	239	ASN	0	-0.033	-0.010	16.875	-2.302	-2.302	0.000	0.000	0.000	0.000
232	A	240	TYR	0	0.050	-0.006	12.833	-1.793	-1.793	0.000	0.000	0.000	0.000
233	A	241	THR	0	-0.073	-0.053	13.587	-1.750	-1.750	0.000	0.000	0.000	0.000
234	A	242	THR	0	0.012	0.014	15.166	-0.473	-0.473	0.000	0.000	0.000	0.000
235	A	243	VAL	0	-0.004	0.024	11.466	0.857	0.857	0.000	0.000	0.000	0.000
236	A	244	PRO	0	0.076	0.030	11.909	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	245	GLN	0	-0.022	-0.007	9.233	-5.654	-5.654	0.000	0.000	0.000	0.000
238	A	246	GLU	-1	-0.869	-0.948	7.990	-56.504	-56.504	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.048	-0.007	6.973	-8.335	-8.335	0.000	0.000	0.000	0.000
240	A	248	MET	0	-0.044	-0.036	6.633	-6.056	-6.056	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.724	-0.822	5.764	-49.356	-49.356	0.000	0.000	0.000	0.000
242	A	250	HIS	0	-0.021	-0.044	7.121	-0.969	-0.969	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.111	-0.070	9.324	3.443	3.443	0.000	0.000	0.000	0.000
245	A	253	SER	0	-0.016	-0.029	7.643	3.894	3.894	0.000	0.000	0.000	0.000
246	A	254	PRO	0	0.013	0.015	8.607	-1.758	-1.758	0.000	0.000	0.000	0.000
247	A	255	PHE	0	0.015	0.017	10.558	0.630	0.630	0.000	0.000	0.000	0.000
248	A	256	MET	0	-0.068	-0.016	11.567	1.424	1.424	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.844	0.910	11.447	38.237	38.237	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.887	0.909	14.321	30.689	30.689	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.001	0.012	17.710	1.266	1.266	0.000	0.000	0.000	0.000
252	A	260	MET	0	-0.029	-0.012	19.521	1.148	1.148	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.027	0.007	20.396	-1.222	-1.222	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.080	0.037	22.489	0.776	0.776	0.000	0.000	0.000	0.000
255	A	263	ASP	-1	-0.798	-0.875	17.230	-30.525	-30.525	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.007	-0.007	18.551	-0.464	-0.464	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.834	0.906	19.575	20.623	20.623	0.000	0.000	0.000	0.000
258	A	266	THR	0	-0.094	-0.045	19.463	0.246	0.246	0.000	0.000	0.000	0.000
259	A	267	THR	0	-0.093	-0.060	14.749	-1.790	-1.790	0.000	0.000	0.000	0.000
260	A	268	PHE	0	0.002	0.010	17.799	-0.915	-0.915	0.000	0.000	0.000	0.000
261	A	269	THR	0	0.004	0.007	20.203	1.283	1.283	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.045	0.010	22.739	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	271	ALA	0	0.063	0.036	24.779	0.060	0.060	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.009	-0.023	17.337	0.377	0.377	0.000	0.000	0.000	0.000
265	A	273	ASN	0	-0.024	-0.007	22.287	-0.710	-0.710	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.924	-0.966	24.182	-20.033	-20.033	0.000	0.000	0.000	0.000
267	A	275	ARG	1	0.830	0.901	21.479	27.388	27.388	0.000	0.000	0.000	0.000
268	A	276	PHE	0	0.030	-0.001	19.013	-0.190	-0.190	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.801	-0.885	23.314	-22.207	-22.207	0.000	0.000	0.000	0.000
270	A	278	ALA	0	-0.007	0.005	26.604	0.575	0.575	0.000	0.000	0.000	0.000
271	A	279	ASP	-1	-0.758	-0.865	22.349	-25.905	-25.905	0.000	0.000	0.000	0.000
272	A	280	TYR	0	-0.011	-0.014	23.647	-0.146	-0.146	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.024	-0.017	25.704	0.415	0.415	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.951	-0.968	28.115	-20.083	-20.083	0.000	0.000	0.000	0.000
275	A	283	LYS	1	0.783	0.879	21.922	26.661	26.661	0.000	0.000	0.000	0.000
276	A	284	MET	0	-0.032	-0.002	26.203	-0.432	-0.432	0.000	0.000	0.000	0.000
277	A	285	ALA	0	-0.011	0.018	28.777	0.547	0.547	0.000	0.000	0.000	0.000
278	A	286	GLY	0	-0.012	-0.005	32.378	0.547	0.547	0.000	0.000	0.000	0.000
279	A	287	CYS	0	-0.048	-0.010	30.360	0.127	0.127	0.000	0.000	0.000	0.000
280	A	288	SER	0	0.021	0.007	32.368	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.012	0.005	26.469	0.078	0.078	0.000	0.000	0.000	0.000
282	A	290	SER	0	-0.022	-0.010	30.012	-0.104	-0.104	0.000	0.000	0.000	0.000
283	A	291	PHE	0	0.042	0.005	23.813	-0.474	-0.474	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.808	0.872	27.513	19.159	19.159	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.019	-0.009	24.778	-0.960	-0.960	0.000	0.000	0.000	0.000
286	A	294	GLU	-1	-0.842	-0.900	24.785	-21.291	-21.291	0.000	0.000	0.000	0.000
287	A	295	LEU	-1	-0.931	-0.949	26.886	-18.866	-18.866	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)