FMO DATABASE

FMODB ID: 4YYLN

Calculation Name: 2ONK-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | tungstate(vi)ion | magnesium ion

Ligand 3-letter code: PO4 | WO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ONK

Chain ID: A

ChEMBL ID:

UniProt ID: O30142

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3024243.370213
FMO2-HF: Nuclear repulsion	2930389.312132
FMO2-HF: Total energy	-93854.058081
FMO2-MP2: Total energy	-94130.036173

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.
-1.247	7.554	15.567	-9.185	-15.183	-0.089

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 : 0.801 / q_NPA : 0.904

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	LEU	0	0.041	0.027	3.819	8.222	9.773	-0.018	-0.580	-0.953	0.000
4	A	4	LYS	1	0.840	0.905	1.991	48.408	49.498	2.415	-1.214	-2.290	-0.006
5	A	5	VAL	0	0.007	0.004	4.944	3.875	3.895	-0.001	-0.005	-0.014	0.000
21	A	21	GLU	-1	-0.820	-0.902	2.208	-69.507	-67.198	5.489	-3.025	-4.774	-0.032
22	A	22	MET	0	-0.009	0.002	2.781	5.299	6.842	0.621	-0.402	-1.761	-0.003
23	A	23	GLY	0	0.056	0.029	2.249	-23.784	-22.159	7.031	-4.044	-4.613	-0.047
24	A	24	ARG	1	0.853	0.905	3.587	36.212	36.141	0.025	0.286	-0.240	0.000
196	A	196	GLU	-1	-0.864	-0.932	4.020	-43.729	-43.180	0.002	-0.160	-0.391	-0.001
208	A	208	LYS	1	0.729	0.833	4.377	38.154	38.339	0.003	-0.041	-0.147	0.000
6	A	6	ARG	1	0.966	0.993	8.402	21.162	21.162	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.013	0.000	10.793	1.018	1.018	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.853	-0.919	14.139	-14.879	-14.879	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.829	0.904	17.712	13.341	13.341	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.930	0.969	20.329	11.290	11.290	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.009	-0.003	22.747	0.124	0.124	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.034	0.020	26.093	0.171	0.171	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.008	-0.019	28.671	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.014	0.026	20.986	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.930	0.953	22.612	11.106	11.106	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.039	0.038	15.580	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.033	-0.017	16.597	0.120	0.120	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.001	11.645	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.926	-0.966	8.380	-27.267	-27.267	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.040	0.011	7.206	0.094	0.094	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.821	-0.898	5.498	-37.242	-37.242	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.038	0.006	8.615	0.105	0.105	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.028	-0.007	7.848	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.016	0.004	9.645	1.522	1.522	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.046	-0.018	12.199	-0.580	-0.580	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	0.001	13.780	1.049	1.049	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.069	0.025	17.018	-0.457	-0.457	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.012	0.006	19.773	0.244	0.244	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.034	0.006	22.888	-0.537	-0.537	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.015	0.009	24.912	0.200	0.200	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.018	0.001	20.379	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.058	0.009	19.605	-0.485	-0.485	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.820	0.894	17.409	13.403	13.403	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.024	-0.002	17.487	-0.646	-0.646	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.022	0.013	19.037	-0.374	-0.374	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.006	0.002	10.093	-0.334	-0.334	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.023	0.015	14.233	-1.099	-1.099	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.896	-0.957	15.909	-13.672	-13.672	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.028	-0.009	14.249	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.025	-0.018	10.663	-0.672	-0.672	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.014	0.006	13.473	-0.292	-0.292	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.010	-0.010	16.621	0.404	0.404	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.036	-0.012	18.300	0.724	0.724	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.008	-0.001	19.334	0.725	0.725	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.983	0.994	18.524	12.357	12.357	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.012	0.008	15.961	0.581	0.581	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.824	-0.903	18.597	-12.343	-12.343	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.855	0.910	18.048	15.692	15.692	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.001	0.007	14.983	-0.427	-0.427	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.842	-0.911	11.394	-22.006	-22.006	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.009	-0.005	9.902	-1.510	-1.510	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.840	0.904	7.221	29.130	29.130	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.011	0.006	7.210	-3.384	-3.384	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.025	-0.030	7.075	0.318	0.318	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.002	0.016	6.745	2.243	2.243	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.005	-0.008	7.565	2.073	2.073	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.798	-0.887	10.670	-22.179	-22.179	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.008	-0.011	12.029	1.016	1.016	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.030	-0.026	13.924	1.028	1.028	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.039	-0.024	15.630	0.962	0.962	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.044	-0.014	16.053	0.958	0.958	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.019	0.010	18.959	-0.306	-0.306	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.043	0.030	19.439	-0.602	-0.602	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.915	-0.967	20.176	-13.016	-13.016	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.903	0.944	20.717	12.911	12.911	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.803	0.926	14.867	17.207	17.207	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	0.009	16.075	0.593	0.593	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.043	-0.023	13.157	-0.798	-0.798	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.056	0.042	16.036	1.178	1.178	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.000	-0.022	16.958	-0.767	-0.767	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.044	-0.024	19.311	0.895	0.895	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.012	0.002	21.151	-0.346	-0.346	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.024	-0.003	23.093	0.176	0.176	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.949	-0.968	25.093	-10.003	-10.003	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.023	-0.010	24.936	0.351	0.351	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.046	0.042	26.944	0.425	0.425	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.070	-0.027	28.592	-0.100	-0.100	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.001	-0.007	28.559	0.285	0.285	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.050	0.017	33.083	0.144	0.144	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.043	0.019	34.636	0.266	0.266	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.044	-0.019	33.445	0.234	0.234	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.010	-0.004	36.464	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.060	0.036	32.309	-0.267	-0.267	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.038	-0.054	32.513	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.930	0.954	32.888	7.903	7.903	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.050	-0.024	30.363	-0.406	-0.406	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.025	0.013	27.865	-0.328	-0.328	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.014	0.005	28.288	-0.290	-0.290	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.030	-0.011	27.711	0.126	0.126	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.007	0.008	25.770	-0.328	-0.328	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.008	0.007	25.631	-0.240	-0.240	0.000	0.000	0.000	0.000
96	A	96	ARG	0	0.012	0.020	28.000	0.242	0.242	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.043	-0.020	27.076	0.267	0.267	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.019	0.019	27.249	-0.200	-0.200	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.762	-0.872	30.194	-8.703	-8.703	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.975	0.988	33.073	7.748	7.748	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.002	-0.012	35.318	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.776	-0.863	28.777	-10.978	-10.978	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.815	0.879	30.641	9.441	9.441	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.826	-0.866	31.584	-8.852	-8.852	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.849	0.908	27.404	10.828	10.828	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.876	0.921	24.552	12.051	12.051	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.008	-0.003	28.805	-0.220	-0.220	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.866	0.910	30.661	8.466	8.466	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.763	-0.852	26.736	-11.672	-11.672	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.017	-0.007	24.095	-0.350	-0.350	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.013	-0.013	27.822	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.978	-0.988	30.749	-9.060	-9.060	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.894	0.936	24.447	12.511	12.511	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.002	0.016	24.157	-0.264	-0.264	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.002	0.009	28.266	0.171	0.171	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.045	-0.037	29.527	0.264	0.264	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.030	0.020	33.264	0.155	0.155	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.011	0.007	35.116	0.174	0.174	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.035	-0.027	34.248	0.243	0.243	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.002	0.015	33.890	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.851	-0.926	36.863	-7.893	-7.893	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.828	0.921	38.002	8.139	8.139	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.910	0.945	37.538	7.576	7.576	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.048	0.016	33.998	0.151	0.151	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.013	-0.001	36.042	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.903	0.952	39.005	7.352	7.352	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.034	0.007	33.665	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.023	-0.027	35.604	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.026	-0.001	32.661	-0.185	-0.185	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.074	0.030	30.575	-0.264	-0.264	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.814	-0.885	30.412	-8.797	-8.797	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.912	0.961	30.569	8.919	8.919	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.071	0.024	26.270	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.849	0.933	25.807	10.041	10.041	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.016	-0.016	26.965	-0.213	-0.213	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.043	-0.022	25.188	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.041	0.017	20.474	-0.410	-0.410	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.035	0.011	22.806	-0.379	-0.379	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.822	0.900	24.458	11.340	11.340	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.051	-0.012	20.055	-0.194	-0.194	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.039	0.018	18.490	-0.816	-0.816	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.013	-0.007	21.029	-0.242	-0.242	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.048	-0.024	19.906	0.201	0.201	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.046	-0.012	19.147	0.363	0.363	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.011	0.022	15.823	-0.637	-0.637	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.896	0.930	11.708	23.377	23.377	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.018	-0.018	9.090	-2.690	-2.690	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.017	0.024	12.181	1.788	1.788	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.023	-0.006	12.444	-1.070	-1.070	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.023	0.008	15.647	1.228	1.228	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.815	-0.904	17.935	-14.479	-14.479	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.759	-0.868	20.231	-12.321	-12.321	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.005	0.027	20.200	0.712	0.712	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.009	0.000	21.965	0.451	0.451	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.023	-0.018	24.961	0.484	0.484	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.016	-0.004	27.046	0.105	0.105	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.030	-0.001	28.215	0.255	0.255	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.784	-0.870	30.090	-9.188	-9.188	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.039	0.011	28.228	-0.277	-0.277	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.948	0.980	29.366	8.927	8.927	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.065	-0.067	30.301	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.793	0.888	24.125	11.571	11.571	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.045	0.017	25.461	-0.420	-0.420	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.024	0.005	25.100	-0.323	-0.323	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.029	0.025	25.153	-0.271	-0.271	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.048	-0.011	20.601	-0.446	-0.446	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.957	-0.979	20.739	-12.096	-12.096	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.830	-0.901	22.202	-11.454	-11.454	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.004	-0.005	18.699	-0.371	-0.371	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.834	0.915	17.342	12.914	12.914	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.040	-0.012	17.932	-0.729	-0.729	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.028	-0.002	19.118	-0.338	-0.338	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.028	-0.015	12.006	-1.203	-1.203	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.896	0.933	16.108	15.731	15.731	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.932	-0.942	17.217	-13.471	-13.471	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.041	-0.037	18.026	0.590	0.590	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.910	-0.937	13.520	-20.701	-20.701	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.074	-0.029	12.914	-1.656	-1.656	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.039	-0.007	8.642	0.076	0.076	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.027	-0.001	10.563	1.183	1.183	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.037	-0.020	9.789	-1.485	-1.485	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.015	0.006	12.225	0.939	0.939	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.023	-0.014	14.902	-0.510	-0.510	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.002	0.000	17.222	0.575	0.575	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.055	-0.051	19.585	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.785	-0.885	22.225	-12.028	-12.028	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.021	0.002	20.333	-0.710	-0.710	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.000	-0.010	20.301	-0.524	-0.524	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.744	-0.888	19.483	-13.784	-13.784	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.047	0.029	15.487	-0.378	-0.378	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.054	-0.034	15.949	-0.570	-0.570	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.048	-0.013	18.345	0.149	0.149	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.017	0.001	15.848	0.239	0.239	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.020	0.004	12.001	-0.743	-0.743	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.817	-0.889	8.677	-22.711	-22.711	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.002	-0.005	8.386	1.203	1.203	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.003	0.000	9.808	-0.844	-0.844	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.007	-0.001	11.634	1.185	1.185	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.048	-0.007	15.032	-0.538	-0.538	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.014	-0.007	16.813	0.822	0.822	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.016	-0.013	20.088	0.053	0.053	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.026	0.011	19.150	0.027	0.027	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.959	0.988	15.208	15.685	15.685	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.022	-0.019	10.966	0.334	0.334	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.056	-0.013	13.470	-0.612	-0.612	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.847	-0.916	12.319	-17.274	-17.274	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.049	0.042	8.655	-0.451	-0.451	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.909	0.955	8.545	24.452	24.452	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.007	0.003	11.543	0.973	0.973	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.966	0.973	15.187	14.742	14.742	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.834	-0.911	11.148	-21.003	-21.003	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.037	0.017	12.664	0.913	0.913	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.043	-0.017	16.115	0.692	0.692	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.074	-0.045	18.042	0.570	0.570	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.045	0.022	17.284	0.625	0.625	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.922	0.958	19.328	11.394	11.394	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.009	-0.022	17.776	1.049	1.049	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.015	-0.006	21.679	0.093	0.093	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.911	-0.955	21.310	-13.104	-13.104	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.028	-0.005	16.829	0.223	0.223	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.032	-0.010	20.021	0.077	0.077	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.914	-0.941	22.592	-10.302	-10.302	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.023	0.021	19.685	0.164	0.164	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.017	-0.014	17.383	0.086	0.086	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.045	-0.031	22.000	0.291	0.291	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.020	0.005	25.284	0.351	0.351	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.883	0.949	19.078	13.675	13.675	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.010	-0.002	25.431	0.219	0.219	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.027	-0.009	28.808	0.334	0.334	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.027	0.016	24.511	0.178	0.178	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.018	0.008	26.489	0.190	0.190	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.904	0.957	29.819	8.801	8.801	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.020	0.006	31.597	0.213	0.213	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.044	-0.035	30.213	0.092	0.092	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.945	0.974	32.368	8.817	8.817	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.070	-0.030	35.415	0.202	0.202	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.089	-0.042	34.481	0.174	0.174	0.000	0.000	0.000	0.000
240	A	240	ASP	-2	-1.853	-1.901	35.662	-16.226	-16.226	0.000	0.000	0.000	0.000

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