FMO DATABASE

FMODB ID: 1VJKZ

Calculation Name: 2A8Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 5'-deoxy-5'-methylthioadenosine | sulfate ion

Ligand 3-letter code: MTA | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A8Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q97W94

Base Structure: X-ray

Registration Date: 2025-10-06

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3797924.847933
FMO2-HF: Nuclear repulsion	3690644.704259
FMO2-HF: Total energy	-107280.143674
FMO2-MP2: Total energy	-107587.462987

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:1:MET)

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

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.
-102.675	-94.118	3.9	-5.341	-7.114	-0.063

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.905

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	3	GLU	-1	-0.821	-0.906	2.559	-58.105	-54.168	0.576	-2.455	-2.058	-0.021
4	A	4	GLN	0	-0.013	0.004	5.128	4.144	4.176	-0.001	-0.002	-0.028	0.000
33	A	33	TYR	0	0.029	0.009	2.763	-11.019	-6.499	3.326	-2.880	-4.966	-0.042
81	A	81	GLU	-1	-0.895	-0.939	4.746	-55.851	-55.783	-0.001	-0.004	-0.062	0.000
5	A	5	ASN	0	-0.014	-0.029	7.456	2.011	2.011	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.849	-0.905	10.894	-17.756	-17.756	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.860	0.919	9.411	27.450	27.450	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.024	-0.010	14.241	1.476	1.476	0.000	0.000	0.000	0.000
9	A	9	SER	-1	-0.719	-0.792	16.197	-15.923	-15.923	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.016	-0.007	18.803	0.204	0.204	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.018	18.550	-0.461	-0.461	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.049	-0.021	19.304	0.656	0.656	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.002	-0.007	18.669	-0.447	-0.447	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.017	0.019	21.862	0.660	0.660	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.002	-0.008	24.210	-0.391	-0.391	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.000	-0.031	26.695	0.050	0.050	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.006	0.006	29.636	0.178	0.178	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.031	-0.005	27.147	0.118	0.118	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.039	-0.029	22.419	-0.277	-0.277	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.794	-0.907	25.564	-11.192	-11.192	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.009	-0.004	24.404	0.420	0.420	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.007	-0.010	27.441	0.326	0.326	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.056	-0.025	27.031	0.279	0.279	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.023	-0.014	21.494	0.111	0.111	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.021	-0.006	27.184	0.186	0.186	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.873	-0.936	25.104	-11.770	-11.770	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.096	-0.054	22.289	-0.405	-0.405	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.874	0.939	16.811	18.515	18.515	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.890	-0.939	18.271	-15.516	-15.516	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.030	-0.014	12.444	-0.366	-0.366	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.921	0.963	11.091	21.725	21.725	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.004	0.006	7.487	-1.343	-1.343	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.028	0.003	5.502	-0.244	-0.244	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.053	-0.010	4.927	-0.513	-0.513	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.065	0.032	6.352	2.582	2.582	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.007	0.010	8.536	2.980	2.980	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.011	-0.014	9.888	-1.564	-1.564	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.068	0.037	11.108	1.109	1.109	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.032	-0.036	13.971	0.424	0.424	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.769	-0.874	16.625	-14.346	-14.346	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.034	-0.023	15.018	-1.601	-1.601	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.007	0.009	12.689	0.731	0.731	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.021	0.016	15.949	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.004	-0.006	15.316	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.086	0.026	18.629	0.446	0.446	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.854	0.941	21.910	11.790	11.790	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.052	0.036	24.426	0.434	0.434	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.034	0.020	27.030	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.037	-0.027	27.501	-0.425	-0.425	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.913	0.968	23.195	11.940	11.940	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.060	-0.026	18.121	0.470	0.470	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.001	-0.006	20.227	-0.298	-0.298	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.052	0.021	16.342	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.008	-0.011	18.279	0.607	0.607	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.006	0.001	15.068	-0.787	-0.787	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.028	0.034	18.937	0.432	0.432	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.816	0.864	20.255	12.914	12.914	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.004	0.005	21.336	-0.159	-0.159	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.026	0.012	21.436	0.136	0.136	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.829	0.892	19.959	15.429	15.429	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.005	-0.009	24.235	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.023	0.005	26.433	0.417	0.417	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.881	0.952	18.393	15.486	15.486	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.033	0.008	19.970	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.008	0.012	24.311	0.215	0.215	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.060	0.000	24.880	-0.469	-0.469	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.066	0.047	24.480	-0.670	-0.670	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.864	0.928	21.936	12.857	12.857	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.001	0.018	19.562	-0.628	-0.628	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.027	-0.011	13.123	0.249	0.249	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.007	-0.025	15.512	-1.083	-1.083	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.908	0.967	13.079	19.293	19.293	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.013	0.008	10.892	-1.580	-1.580	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.008	-0.018	11.530	-1.869	-1.869	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.013	0.015	13.780	-0.302	-0.302	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.003	-0.016	5.572	0.160	0.160	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.011	-0.021	9.121	-2.033	-2.033	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.002	-0.006	10.131	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.904	0.959	10.481	21.869	21.869	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.060	-0.028	8.558	0.686	0.686	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.003	0.001	11.545	1.825	1.825	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.083	-0.029	13.239	1.616	1.616	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.890	0.963	15.996	16.434	16.434	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.005	-0.008	18.877	0.545	0.545	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.013	-0.004	18.506	-0.604	-0.604	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.019	0.016	21.424	0.588	0.588	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.006	0.026	23.861	-0.226	-0.226	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.040	0.010	24.835	0.534	0.534	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.037	-0.027	27.269	-0.411	-0.411	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.019	0.022	29.468	0.278	0.278	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.056	-0.029	32.030	-0.296	-0.296	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.095	0.072	34.678	0.224	0.224	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.076	-0.061	38.034	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.026	-0.017	38.808	0.125	0.125	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.752	0.834	42.479	7.538	7.538	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.029	0.015	44.903	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.837	-0.888	46.456	-6.962	-6.962	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.111	-0.067	39.494	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.970	0.982	43.472	6.548	6.548	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.020	0.014	41.861	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.047	0.018	40.343	0.158	0.158	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.783	-0.836	40.625	-7.405	-7.405	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.053	0.015	33.933	-0.240	-0.240	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.046	-0.034	35.760	0.304	0.304	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.008	0.022	32.292	-0.328	-0.328	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.016	0.011	31.162	0.215	0.215	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.826	-0.912	32.510	-9.022	-9.022	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.022	-0.004	32.962	-0.323	-0.323	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.026	-0.021	26.778	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.008	0.011	32.355	0.082	0.082	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.776	-0.873	28.049	-11.492	-11.492	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.038	-0.011	31.090	0.277	0.277	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.142	-0.084	27.348	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.895	0.933	28.376	9.845	9.845	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.049	-0.021	26.188	0.031	0.031	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.746	0.852	22.485	11.849	11.849	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.815	-0.903	17.451	-17.123	-17.123	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.052	-0.065	19.126	-0.658	-0.658	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.001	-0.021	18.070	0.073	0.073	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.039	-0.044	12.057	-1.145	-1.145	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.097	-0.038	13.333	-1.407	-1.407	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.919	-0.949	14.126	-17.866	-17.866	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.010	0.018	15.555	0.741	0.741	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.067	-0.053	12.563	-1.236	-1.236	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.006	-0.010	14.313	0.860	0.860	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.024	0.009	16.206	-0.537	-0.537	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	-0.002	18.604	0.132	0.132	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.009	-0.003	20.356	0.168	0.168	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.000	-0.001	20.733	0.305	0.305	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.012	-0.003	23.633	0.496	0.496	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.015	-0.017	24.227	-0.385	-0.385	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.006	0.007	27.905	0.204	0.204	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.873	-0.921	30.998	-9.175	-9.175	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.056	-0.027	27.964	-0.395	-0.395	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.032	-0.015	26.657	-0.585	-0.585	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.088	-0.019	19.465	1.168	1.168	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.012	-0.046	27.516	0.345	0.345	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.018	-0.004	28.044	0.230	0.230	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.024	-0.016	25.149	0.264	0.264	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.800	0.871	29.099	9.664	9.664	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.831	0.891	31.962	9.572	9.572	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.052	0.027	29.659	0.149	0.149	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.013	0.014	31.249	0.157	0.157	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.012	-0.007	33.175	0.254	0.254	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.937	-0.971	36.167	-8.643	-8.643	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.022	-0.036	33.957	0.157	0.157	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.023	-0.009	36.474	0.152	0.152	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.822	0.908	38.331	7.991	7.991	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.862	-0.912	38.287	-8.303	-8.303	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.047	-0.020	36.479	0.129	0.129	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.061	-0.025	40.873	0.127	0.127	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.002	0.009	37.626	0.095	0.095	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.839	0.898	40.929	7.124	7.124	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.003	-0.016	37.190	-0.225	-0.225	0.000	0.000	0.000	0.000
157	A	157	HIS	1	0.756	0.879	39.399	7.811	7.811	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.781	-0.898	38.148	-8.020	-8.020	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.009	0.020	37.366	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.015	-0.012	37.275	0.151	0.151	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.027	0.020	35.555	-0.318	-0.318	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.043	0.009	29.534	0.111	0.111	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.009	-0.005	33.279	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.022	0.003	28.561	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.020	0.017	31.252	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.751	-0.873	27.424	-12.072	-12.072	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.042	0.040	29.458	-0.326	-0.326	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.088	-0.066	30.624	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.771	0.849	32.069	8.608	8.608	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.106	0.039	35.293	-0.186	-0.186	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.014	0.013	37.577	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.022	-0.028	39.695	0.230	0.230	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.990	0.975	43.099	6.639	6.639	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.007	0.006	45.505	0.075	0.075	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.746	-0.800	39.225	-8.220	-8.220	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.010	-0.031	41.735	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.874	0.934	42.721	6.590	6.590	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.015	-0.010	42.539	0.065	0.065	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.005	-0.014	37.825	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.869	0.929	41.181	7.336	7.336	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.839	-0.919	43.798	-6.574	-6.574	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.028	0.001	43.383	0.082	0.082	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.007	-0.024	38.174	0.057	0.057	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.815	0.911	40.355	7.024	7.024	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.050	0.038	37.877	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.811	-0.878	38.651	-7.654	-7.654	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.007	-0.006	34.268	0.131	0.131	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.017	0.000	35.109	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.045	0.022	31.772	0.033	0.033	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.029	-0.003	29.485	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.002	-0.007	25.218	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.023	0.039	24.409	-0.501	-0.501	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.032	0.032	24.338	-0.504	-0.504	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.002	-0.004	20.327	0.312	0.312	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.753	-0.829	19.534	-15.204	-15.204	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.051	0.022	19.999	-0.697	-0.697	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.055	0.015	21.263	0.067	0.067	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.010	0.020	15.724	-0.370	-0.370	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.003	-0.008	16.741	-0.993	-0.993	0.000	0.000	0.000	0.000
200	A	200	CYS	0	-0.029	0.012	18.439	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.738	-0.853	16.528	-17.636	-17.636	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.037	-0.014	14.180	-0.865	-0.865	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.022	-0.013	15.256	0.053	0.053	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.025	0.003	14.623	-0.208	-0.208	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.003	-0.033	20.761	0.312	0.312	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.018	0.004	23.292	0.556	0.556	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.022	-0.017	25.868	-0.399	-0.399	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.008	0.011	28.138	0.377	0.377	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.005	-0.010	30.386	-0.232	-0.232	0.000	0.000	0.000	0.000
210	A	211	MET	0	-0.034	0.006	32.661	0.303	0.303	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.010	-0.010	35.322	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.020	-0.028	35.240	0.047	0.047	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.762	-0.883	37.799	-8.325	-8.325	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.040	0.009	40.747	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.716	-0.837	39.660	-7.863	-7.863	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.059	-0.043	41.482	0.134	0.134	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.059	-0.038	43.315	0.203	0.203	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.015	0.024	46.544	0.144	0.144	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.953	-0.974	48.345	-6.052	-6.052	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.036	-0.019	46.491	0.026	0.026	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.075	-0.041	44.561	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.033	0.036	38.545	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.010	-0.005	40.257	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.023	-0.002	35.882	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.851	-0.910	37.197	-7.727	-7.727	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.864	-0.934	39.510	-7.609	-7.609	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.025	-0.014	34.248	-0.084	-0.084	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.046	-0.046	33.740	-0.122	-0.122	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.803	0.895	36.121	7.361	7.361	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.029	0.022	39.410	0.033	0.033	0.000	0.000	0.000	0.000
231	A	232	MET	0	-0.018	-0.004	32.985	-0.119	-0.119	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.006	0.007	36.154	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.882	-0.933	37.187	-7.408	-7.408	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.027	-0.023	37.856	0.201	0.201	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.035	-0.032	33.208	-0.252	-0.252	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.862	-0.921	34.739	-8.208	-8.208	0.000	0.000	0.000	0.000
237	A	238	LYS	0	0.074	0.039	36.575	-0.060	-0.060	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.017	0.010	32.539	-0.105	-0.105	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.848	0.933	30.556	9.881	9.881	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.835	0.903	32.607	7.838	7.838	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.011	0.009	33.086	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.001	-0.006	27.217	-0.201	-0.201	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.023	-0.005	29.886	-0.183	-0.183	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.032	0.015	31.106	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.005	0.020	29.048	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	247	ILE	0	0.006	-0.015	25.588	-0.235	-0.235	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.069	-0.046	27.719	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.816	0.912	30.245	9.000	9.000	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.008	0.022	25.236	0.018	0.018	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.021	0.013	27.571	-0.272	-0.272	0.000	0.000	0.000	0.000
251	A	252	GLU	0	-0.135	-0.149	21.983	-0.223	-0.223	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.930	0.958	21.172	12.926	12.926	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.006	0.003	24.280	-0.150	-0.150	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.794	-0.897	27.549	-10.216	-10.216	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.860	-0.919	20.294	-15.698	-15.698	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.056	-0.036	24.709	-0.121	-0.121	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.004	-0.020	25.791	0.362	0.362	0.000	0.000	0.000	0.000
258	A	259	CYS	-1	-0.748	-0.778	28.801	-9.948	-9.948	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.008	-0.017	23.271	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	CYS	0	-0.019	-0.006	25.281	-0.102	-0.102	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.054	-0.020	21.311	-0.764	-0.764	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.021	-0.024	20.775	-0.443	-0.443	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.033	0.008	16.555	0.511	0.511	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.904	0.964	20.658	12.698	12.698	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.019	-0.018	22.881	0.085	0.085	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.031	0.028	22.195	0.398	0.398	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.063	-0.027	18.133	-0.367	-0.367	0.000	0.000	0.000	0.000
268	A	270	VAL	-1	-0.950	-0.957	21.506	-12.510	-12.510	0.000	0.000	0.000	0.000

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