FMO DATABASE

FMODB ID: MLZ2Z

Calculation Name: 2YY5-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 5'-o-[(l-tryptophylamino)sulfonyl]adenosine | sulfate ion

Ligand 3-letter code: WSA | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YY5

Chain ID: B

ChEMBL ID:

UniProt ID: P75510

Base Structure: X-ray

Registration Date: 2025-10-05

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	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5506289.450803
FMO2-HF: Nuclear repulsion	5368546.525436
FMO2-HF: Total energy	-137742.925367
FMO2-MP2: Total energy	-138141.49683

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.
100.556	101.738	-0.004	-0.6	-0.578	-0.002

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 : 0.870 / q_NPA : 0.919

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	LYS	1	0.996	1.025	3.874	26.048	27.230	-0.004	-0.600	-0.578	-0.002
4	A	4	ARG	1	0.870	0.921	6.523	35.430	35.430	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.002	0.000	8.690	1.766	1.766	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.001	0.011	12.321	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.031	-0.036	15.306	0.848	0.848	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.055	0.035	18.969	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.053	-0.031	22.131	0.507	0.507	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.011	0.016	25.239	0.323	0.323	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.018	0.020	28.716	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.040	-0.030	30.407	0.338	0.338	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.053	0.037	33.903	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.956	0.981	35.621	7.873	7.873	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.003	-0.016	28.816	0.083	0.083	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.000	0.007	32.503	0.083	0.083	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.092	0.026	31.817	-0.364	-0.364	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.014	0.003	31.273	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.074	-0.042	28.495	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.020	-0.018	26.332	-0.494	-0.494	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.038	0.013	26.613	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.034	0.019	26.800	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.046	-0.026	22.280	-0.410	-0.410	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.017	0.011	22.256	-0.353	-0.353	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.005	0.001	22.671	-0.513	-0.513	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.029	-0.026	19.992	-0.467	-0.467	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.019	-0.017	18.045	-0.888	-0.888	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.018	0.021	17.075	-0.966	-0.966	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.940	-0.967	16.821	-15.651	-15.651	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.057	-0.042	14.293	-1.374	-1.374	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.006	-0.005	12.485	-1.928	-1.928	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.801	-0.875	11.694	-19.846	-19.846	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.024	-0.006	10.153	-2.447	-2.447	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.124	-0.058	8.593	-2.710	-2.710	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.103	0.052	6.095	-1.536	-1.536	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.018	-0.004	8.219	0.711	0.711	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.003	0.003	9.638	0.405	0.405	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.011	-0.004	14.349	0.486	0.486	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.015	0.013	18.137	0.264	0.264	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.015	0.010	21.101	0.366	0.366	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.004	-0.003	24.864	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.762	-0.868	26.169	-10.494	-10.494	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.023	0.012	26.639	0.418	0.418	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.066	-0.045	25.351	0.687	0.687	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.059	-0.026	30.062	0.307	0.307	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.062	-0.011	32.412	0.294	0.294	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.062	-0.038	32.666	0.224	0.224	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.043	-0.022	35.507	0.205	0.205	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.878	-0.944	38.695	-7.382	-7.382	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.013	-0.014	37.183	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.061	0.037	39.731	0.126	0.126	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.058	0.016	38.015	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.022	0.009	37.667	-0.375	-0.375	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.031	0.015	38.373	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.016	0.011	32.448	-0.188	-0.188	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.945	0.956	33.489	7.818	7.818	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.025	-0.003	33.578	-0.171	-0.171	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.036	0.002	33.025	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.043	0.003	29.262	-0.282	-0.282	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.022	0.009	28.717	-0.358	-0.358	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.771	-0.873	29.884	-9.145	-9.145	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.040	0.004	26.086	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.038	0.023	24.429	-0.326	-0.326	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.874	0.938	26.036	8.963	8.963	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.065	-0.059	28.240	0.112	0.112	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.006	-0.010	22.314	-0.107	-0.107	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.014	0.006	22.540	-0.336	-0.336	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.046	-0.016	24.583	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.066	-0.035	23.249	0.225	0.225	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.020	0.024	22.387	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.058	-0.029	17.194	-0.656	-0.656	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.792	-0.917	16.795	-15.533	-15.533	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.021	-0.017	16.333	-0.993	-0.993	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.053	-0.023	14.993	-0.454	-0.454	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.751	0.883	12.043	16.567	16.567	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.033	-0.018	11.571	-1.863	-1.863	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.069	0.006	13.523	1.190	1.190	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.006	-0.005	15.132	0.245	0.245	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.021	-0.003	16.875	0.286	0.286	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.001	0.000	20.931	0.232	0.232	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.014	-0.034	23.289	0.169	0.169	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.063	-0.078	24.337	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.854	-0.925	23.857	-11.648	-11.648	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.075	-0.023	18.844	-0.240	-0.240	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.061	0.031	23.496	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.740	-0.859	20.579	-13.516	-13.516	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.004	-0.008	19.973	-0.665	-0.665	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.074	-0.042	23.586	0.317	0.317	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.038	0.052	25.254	0.301	0.301	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.027	0.024	19.568	0.384	0.384	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.001	-0.005	24.150	0.079	0.079	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.002	0.004	26.518	0.383	0.383	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.007	-0.012	24.114	0.269	0.269	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.012	-0.008	22.588	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.023	-0.004	26.838	0.345	0.345	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.006	0.010	30.159	0.282	0.282	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.031	-0.018	27.737	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.056	-0.023	30.021	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.017	0.004	31.379	0.511	0.511	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.063	0.010	35.035	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.025	0.023	37.666	0.091	0.091	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.769	-0.873	31.412	-10.152	-10.152	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.009	0.014	31.794	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.003	-0.008	34.845	0.122	0.122	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.899	0.937	36.284	8.161	8.161	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.003	0.034	31.104	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.020	-0.035	34.594	0.254	0.254	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.001	0.002	32.065	0.456	0.456	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.062	0.036	35.337	0.223	0.223	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.843	0.925	37.241	8.386	8.386	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.007	0.001	38.458	0.210	0.210	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.959	0.986	35.164	9.000	9.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.909	0.959	39.662	7.477	7.477	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.002	-0.001	42.457	0.189	0.189	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.889	-0.934	39.982	-7.907	-7.907	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.034	-0.033	41.097	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.023	0.005	46.005	0.068	0.068	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.917	0.969	48.815	5.976	5.976	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.025	0.009	50.001	0.048	0.048	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.044	0.015	53.444	0.036	0.036	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.009	0.012	54.044	0.090	0.090	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.022	0.013	55.582	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.004	-0.007	50.970	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.021	-0.013	46.187	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.010	0.004	46.161	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.057	-0.019	41.053	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.064	0.050	39.724	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.060	0.003	38.044	-0.131	-0.131	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.045	0.041	35.133	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.004	-0.012	34.494	-0.292	-0.292	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.050	-0.021	36.080	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.005	-0.017	33.098	-0.216	-0.216	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.006	0.025	29.616	-0.225	-0.225	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.015	-0.010	28.436	-0.465	-0.465	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.022	0.012	27.295	-0.436	-0.436	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.008	0.003	25.688	-0.410	-0.410	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.020	-0.001	23.539	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.009	0.009	22.615	-0.683	-0.683	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.024	0.002	21.585	-0.755	-0.755	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.740	-0.852	20.764	-13.743	-13.743	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.021	-0.023	17.424	-1.044	-1.044	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.033	-0.026	16.654	-1.384	-1.384	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.022	0.039	16.903	-0.756	-0.756	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.005	-0.009	12.799	-1.002	-1.002	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.028	-0.010	11.686	-2.944	-2.944	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.006	0.013	11.041	-2.629	-2.629	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.816	-0.902	8.406	-34.756	-34.756	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.051	-0.036	11.745	1.861	1.861	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.036	0.013	14.739	-0.484	-0.484	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.017	0.011	16.383	0.838	0.838	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.015	-0.008	19.422	0.452	0.452	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.067	0.037	23.076	0.099	0.099	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.008	-0.010	26.756	-0.281	-0.281	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.929	-0.966	28.716	-10.542	-10.542	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.013	-0.004	25.722	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.855	0.948	26.214	11.373	11.373	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.129	0.075	26.643	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.018	-0.003	26.392	0.380	0.380	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.006	0.023	20.219	-0.284	-0.284	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.927	-0.964	23.390	-11.617	-11.617	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.058	0.019	25.553	-0.135	-0.135	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.003	-0.023	20.747	-0.145	-0.145	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.877	0.939	18.315	15.342	15.342	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.904	-0.941	22.408	-11.825	-11.825	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.032	-0.022	24.733	0.158	0.158	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.011	0.004	19.537	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.025	-0.026	21.603	-0.218	-0.218	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.744	0.848	23.311	10.926	10.926	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.018	0.011	21.963	0.281	0.281	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.027	0.025	18.227	-0.412	-0.412	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.928	0.961	22.131	10.894	10.894	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.894	0.967	25.423	10.619	10.619	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.027	-0.001	24.110	0.323	0.323	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.861	0.937	22.882	11.657	11.657	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.039	0.035	18.960	-0.555	-0.555	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.934	0.956	14.887	17.964	17.964	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	0.008	15.495	-0.675	-0.675	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.844	0.927	7.393	32.184	32.184	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.010	-0.011	14.170	0.850	0.850	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.022	0.031	15.363	-0.540	-0.540	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.002	-0.006	15.798	0.357	0.357	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.025	0.006	17.613	-0.176	-0.176	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.001	-0.001	17.322	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.062	0.027	20.593	0.378	0.378	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.093	0.045	23.322	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.970	0.976	24.595	12.267	12.267	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.839	-0.906	26.711	-10.567	-10.567	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.007	-0.027	27.322	0.341	0.341	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.084	-0.032	27.084	0.299	0.299	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.918	0.947	28.304	8.901	8.901	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.052	0.052	30.948	0.193	0.193	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.035	-0.013	34.037	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.760	-0.876	37.677	-7.605	-7.605	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.009	-0.011	39.917	0.086	0.086	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.000	0.007	42.430	0.167	0.167	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.801	-0.881	44.102	-7.072	-7.072	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.019	0.012	41.441	-0.201	-0.201	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.052	-0.045	41.233	-0.172	-0.172	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.852	0.930	39.769	7.315	7.315	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.886	0.934	32.208	9.462	9.462	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.010	0.029	35.180	0.088	0.088	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.064	-0.045	34.881	-0.457	-0.457	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.920	0.969	30.584	10.157	10.157	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.032	-0.012	36.984	0.067	0.067	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.064	-0.036	39.900	0.177	0.177	0.000	0.000	0.000	0.000
206	A	206	LYS	0	0.063	0.041	41.929	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.007	0.015	45.395	0.086	0.086	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.090	0.031	43.124	-0.289	-0.289	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.017	-0.020	43.339	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.025	0.026	42.975	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.038	-0.019	37.420	-0.245	-0.245	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.028	0.029	37.126	0.179	0.179	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.011	-0.042	36.415	-0.330	-0.330	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.021	-0.024	30.222	0.038	0.038	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.912	-0.952	34.797	-8.439	-8.439	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.786	-0.861	37.684	-7.499	-7.499	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.023	0.018	40.324	-0.092	-0.092	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.949	0.940	42.322	6.881	6.881	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.797	-0.887	43.368	-6.785	-6.785	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.019	-0.008	43.875	0.105	0.105	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.004	0.007	40.043	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.036	0.011	42.917	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.854	0.939	45.635	6.595	6.595	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.794	0.871	41.745	7.634	7.634	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.010	0.012	40.271	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.936	0.973	44.477	6.500	6.500	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.007	-0.016	47.973	0.023	0.023	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.005	0.029	44.188	0.058	0.058	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.026	-0.020	46.095	0.078	0.078	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.041	-0.034	45.910	-0.109	-0.109	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.769	-0.844	47.885	-6.738	-6.738	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.025	0.006	50.431	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.001	0.001	49.687	0.099	0.099	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.048	-0.012	51.278	0.034	0.034	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.939	0.956	47.941	6.399	6.399	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.021	0.020	43.081	-0.105	-0.105	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.927	0.966	42.099	6.955	6.955	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.039	-0.032	35.726	-0.085	-0.085	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.023	0.021	39.727	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.004	-0.011	37.556	0.206	0.206	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.929	0.958	38.893	8.213	8.213	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.028	0.017	42.622	0.067	0.067	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.002	0.004	44.373	0.156	0.156	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.023	0.030	41.872	-0.159	-0.159	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.021	0.004	41.381	-0.197	-0.197	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.022	0.010	42.283	-0.134	-0.134	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.003	-0.006	38.148	-0.173	-0.173	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.015	-0.012	36.995	-0.475	-0.475	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.004	-0.003	37.352	-0.173	-0.173	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.054	0.042	38.297	-0.114	-0.114	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.084	-0.029	32.919	-0.196	-0.196	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.015	-0.004	33.302	-0.287	-0.287	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.009	33.886	-0.171	-0.171	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.886	0.929	30.996	9.904	9.904	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.020	29.414	-0.270	-0.270	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.004	-0.002	29.645	-0.304	-0.304	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.010	-0.003	32.122	0.035	0.035	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.886	0.954	24.950	12.029	12.029	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.837	-0.882	27.201	-11.677	-11.677	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.048	0.020	26.619	0.294	0.294	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.024	-0.015	29.419	0.350	0.350	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.010	-0.008	32.341	0.151	0.151	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.010	0.021	30.881	-0.142	-0.142	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.014	-0.014	33.758	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.019	0.022	36.947	0.115	0.115	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.007	-0.007	32.512	0.192	0.192	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.000	-0.006	35.107	-0.112	-0.112	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.033	0.001	37.494	0.144	0.144	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.059	-0.029	38.618	0.190	0.190	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.036	0.025	37.542	0.122	0.122	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.034	-0.037	32.542	-0.171	-0.171	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.861	-0.914	35.737	-8.079	-8.079	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.026	-0.006	36.134	0.212	0.212	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.830	-0.920	39.775	-7.688	-7.688	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.006	-0.009	42.105	0.236	0.236	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.018	0.001	42.061	0.240	0.240	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.021	-0.047	40.762	0.171	0.171	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.018	0.016	45.495	0.186	0.186	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.043	-0.023	47.749	0.101	0.101	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.889	0.967	46.363	6.749	6.749	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.027	-0.008	49.854	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.039	-0.077	47.583	-0.164	-0.164	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.022	0.008	47.575	-0.124	-0.124	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.800	-0.857	47.265	-6.507	-6.507	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.005	0.005	41.351	-0.132	-0.132	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.828	0.899	43.113	6.531	6.531	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.059	-0.029	44.274	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.065	0.035	41.285	-0.095	-0.095	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.020	0.007	37.730	-0.189	-0.189	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.044	-0.029	39.560	-0.143	-0.143	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.919	-0.956	40.395	-7.752	-7.752	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.037	0.016	35.978	-0.151	-0.151	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.031	-0.028	35.668	-0.343	-0.343	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.026	-0.019	36.557	-0.141	-0.141	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.020	-0.012	35.928	0.046	0.046	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.026	0.009	29.661	-0.126	-0.126	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.008	-0.013	33.227	-0.182	-0.182	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.035	0.021	34.977	-0.083	-0.083	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.032	0.021	29.731	0.099	0.099	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.013	0.011	28.687	-0.177	-0.177	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.019	-0.028	31.730	-0.104	-0.104	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.937	0.979	33.388	8.838	8.838	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.905	0.951	28.072	10.212	10.212	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.928	0.959	30.798	9.059	9.059	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-1.009	-1.004	31.745	-8.080	-8.080	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.019	-0.013	31.425	0.058	0.058	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.040	0.012	27.218	-0.093	-0.093	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.020	-0.034	30.386	0.221	0.221	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.895	0.925	30.486	8.574	8.574	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.780	-0.860	29.485	-10.312	-10.312	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.046	0.016	26.817	-0.478	-0.478	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.014	-0.006	25.827	-0.455	-0.455	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.001	0.003	26.124	-0.383	-0.383	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.035	0.013	24.770	-0.310	-0.310	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.006	0.007	21.488	-0.656	-0.656	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.032	-0.007	21.250	-0.611	-0.611	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.023	-0.018	22.148	-0.411	-0.411	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.002	0.011	18.492	-0.378	-0.378	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.044	0.015	17.309	-0.838	-0.838	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.869	0.932	17.741	11.693	11.693	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.017	0.000	18.803	-0.191	-0.191	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.012	0.003	11.382	0.302	0.302	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.016	-0.021	13.821	-1.438	-1.438	0.000	0.000	0.000	0.000
324	A	324	GLN	0	-0.009	-0.018	15.584	-0.399	-0.399	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.015	0.018	13.717	0.058	0.058	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.048	-0.025	11.323	-1.116	-1.116	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.017	0.012	13.426	0.123	0.123	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.875	0.924	16.866	14.484	14.484	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.020	-0.002	13.181	0.525	0.525	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.038	-0.036	14.582	-0.073	-0.073	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.002	-0.005	16.545	0.666	0.666	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.007	0.013	19.322	0.690	0.690	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.033	0.015	14.810	0.315	0.315	0.000	0.000	0.000	0.000
334	A	334	PHE	0	-0.009	-0.026	17.859	0.440	0.440	0.000	0.000	0.000	0.000
335	A	335	TYR	0	-0.036	-0.047	21.519	0.777	0.777	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.876	-0.923	21.753	-13.347	-13.347	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.059	-0.029	22.569	0.380	0.380	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.068	-0.056	23.704	0.444	0.444	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.015	0.032	26.732	0.495	0.495	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.052	-0.026	27.531	0.446	0.446	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.023	0.003	27.818	-0.378	-0.378	0.000	0.000	0.000	0.000
342	A	342	SER	0	0.011	-0.002	30.017	-0.118	-0.118	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.005	-0.002	23.781	0.314	0.314	0.000	0.000	0.000	0.000
344	A	344	ASN	0	0.004	-0.006	27.355	-0.494	-0.494	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.117	-0.053	29.218	0.132	0.132	0.000	0.000	0.000	0.000
346	A	346	LYS	0	0.058	0.048	31.014	-0.585	-0.585	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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