FMO DATABASE

FMODB ID: 3K5QL

Calculation Name: 2EHH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EHH

Chain ID: A

ChEMBL ID:

UniProt ID: O67216

Base Structure: X-ray

Registration Date: 2025-10-04

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4319330.866316
FMO2-HF: Nuclear repulsion	4203653.444184
FMO2-HF: Total energy	-115677.422132
FMO2-MP2: Total energy	-116011.020503

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.
-186.303	-184.09	3.315	-1.84	-3.687	-0.019

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 : 0.844 / q_NPA : 0.917

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	GLN	0	0.027	0.014	3.859	-6.458	-5.222	-0.006	-0.493	-0.736	0.000
71	A	71	LYS	0	-0.011	0.004	2.518	-6.006	-5.539	3.324	-1.278	-2.513	-0.019
97	A	97	ASP	-1	-0.843	-0.921	5.699	-30.520	-30.437	-0.001	-0.004	-0.078	0.000
158	A	158	VAL	0	0.020	0.013	3.855	-1.361	-1.157	-0.001	-0.030	-0.173	0.000
181	A	181	PHE	0	0.030	0.035	5.007	-9.944	-9.872	-0.001	-0.001	-0.069	0.000
182	A	182	SER	0	-0.031	-0.030	3.724	1.130	1.281	0.000	-0.034	-0.118	0.000
4	A	4	GLY	0	-0.006	0.008	6.001	2.405	2.405	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.011	-0.006	9.567	1.523	1.523	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.030	0.023	7.516	0.098	0.098	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.010	0.012	11.577	1.400	1.400	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.033	-0.023	14.595	-0.644	-0.644	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.027	0.000	16.769	0.982	0.982	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.008	-0.002	18.620	0.165	0.165	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.002	-0.020	21.727	-0.580	-0.580	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.053	-0.026	23.545	0.451	0.451	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.021	-0.008	26.676	-0.206	-0.206	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.912	0.955	29.966	9.152	9.152	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.953	-0.966	33.081	-8.592	-8.592	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.036	-0.010	34.812	0.191	0.191	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.922	-0.946	31.142	-9.776	-9.776	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.027	-0.026	25.239	-0.196	-0.196	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.806	-0.906	28.090	-10.300	-10.300	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.033	-0.020	23.694	-0.645	-0.645	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.910	-0.932	25.044	-9.856	-9.856	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.017	0.018	25.931	-0.307	-0.307	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.019	-0.012	19.933	-0.515	-0.515	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.004	-0.015	21.263	-0.645	-0.645	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.083	-0.058	21.324	-0.302	-0.302	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.011	-0.001	20.511	-0.318	-0.318	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.027	-0.008	15.701	-0.752	-0.752	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.807	-0.877	17.011	-14.892	-14.892	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.010	0.014	18.619	-0.317	-0.317	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.049	0.029	15.020	-0.838	-0.838	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.034	-0.003	13.934	-1.033	-1.033	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.933	-0.968	15.380	-14.149	-14.149	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.063	-0.038	17.895	0.685	0.685	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.038	-0.004	14.073	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.031	-0.043	12.485	-1.001	-1.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.824	-0.884	7.524	-28.905	-28.905	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.003	-0.009	7.427	-1.880	-1.880	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.027	0.012	9.494	1.579	1.579	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.057	-0.005	12.206	-0.698	-0.698	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.050	0.020	13.720	1.370	1.370	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.010	0.018	16.416	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.059	0.025	17.646	-0.152	-0.152	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.029	-0.030	18.193	0.466	0.466	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.005	-0.013	20.256	0.714	0.714	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.079	0.052	20.786	0.473	0.473	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.797	-0.889	21.799	-10.929	-10.929	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.045	0.045	20.763	0.653	0.653	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.072	-0.044	23.540	0.306	0.306	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.068	-0.032	26.511	0.461	0.461	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.015	0.016	22.954	0.264	0.264	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.019	-0.019	26.749	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.024	-0.009	23.475	-0.483	-0.483	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.872	-0.936	24.599	-10.516	-10.516	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.771	-0.845	25.521	-11.008	-11.008	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.023	-0.033	20.328	-0.899	-0.899	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.842	-0.930	20.711	-12.784	-12.784	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.963	0.997	20.937	11.322	11.322	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.011	-0.011	19.624	-0.198	-0.198	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	-0.016	15.548	-0.695	-0.695	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.851	-0.914	16.637	-13.506	-13.506	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.052	-0.032	17.940	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.024	0.002	15.790	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.024	0.028	12.128	-0.409	-0.409	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.829	0.901	14.229	13.675	13.675	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.846	0.934	16.964	13.507	13.507	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.048	0.033	12.294	0.255	0.255	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.027	-0.015	13.360	-0.186	-0.186	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.019	0.008	8.885	0.250	0.250	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.707	0.827	8.848	14.684	14.684	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.006	-0.001	8.843	-0.356	-0.356	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.011	-0.015	7.934	1.542	1.542	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.034	-0.017	7.549	-1.060	-1.060	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.053	0.022	10.603	1.788	1.788	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.027	-0.011	13.410	-1.079	-1.079	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.008	-0.027	14.749	0.576	0.576	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.046	-0.017	17.059	0.661	0.661	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.097	0.062	18.655	0.247	0.247	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.133	-0.083	21.913	-0.365	-0.365	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.053	0.028	24.554	0.393	0.393	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.004	-0.017	21.622	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.025	-0.006	22.420	-0.494	-0.494	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.900	-0.953	23.330	-12.336	-12.336	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.026	0.016	19.068	-0.329	-0.329	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.013	0.022	18.692	-0.863	-0.863	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.001	-0.002	19.414	0.077	0.077	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.023	0.028	18.638	-0.225	-0.225	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.004	-0.020	13.862	-1.044	-1.044	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.006	0.006	15.600	-0.765	-0.765	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.004	0.006	17.657	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.000	-0.007	13.709	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.798	0.899	11.825	20.075	20.075	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.951	-0.970	14.272	-14.762	-14.762	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.095	-0.050	15.696	0.304	0.304	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.015	0.000	12.103	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.015	-0.015	10.744	-0.686	-0.686	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.020	-0.027	6.392	-4.007	-4.007	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.007	0.015	8.039	2.545	2.545	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.031	-0.013	10.861	-1.305	-1.305	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.031	0.015	12.624	1.940	1.940	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.010	-0.015	15.088	-0.539	-0.539	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.016	-0.016	17.450	0.387	0.387	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.040	-0.020	19.475	0.470	0.470	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.100	0.051	22.816	0.149	0.149	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.023	0.006	25.264	0.267	0.267	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.021	-0.038	27.060	0.083	0.083	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.866	0.955	26.986	10.593	10.593	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.058	0.044	24.455	0.320	0.320	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.031	-0.001	26.111	-0.365	-0.365	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.081	0.031	22.188	-0.870	-0.870	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.849	0.931	22.893	11.254	11.254	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.078	0.036	24.027	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.022	-0.005	20.437	-0.393	-0.393	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.040	-0.067	18.929	-0.307	-0.307	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.851	-0.921	19.672	-12.337	-12.337	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.006	0.039	19.150	0.241	0.241	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.025	-0.007	14.541	-0.107	-0.107	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.846	0.937	16.269	14.201	14.201	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.025	-0.033	17.996	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.006	-0.002	15.336	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.001	-0.002	13.500	-0.514	-0.514	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.032	-0.025	14.877	0.093	0.093	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.959	-0.965	17.683	-13.298	-13.298	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.038	-0.014	14.308	0.250	0.250	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.835	-0.903	12.016	-23.554	-23.554	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.020	-0.008	9.572	-0.331	-0.331	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.011	0.011	5.301	-0.290	-0.290	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.007	0.008	7.315	0.515	0.515	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.053	-0.026	6.940	-2.919	-2.919	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.018	0.001	9.278	3.076	3.076	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.007	-0.002	12.180	-0.857	-0.857	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.010	-0.015	14.873	2.030	2.030	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.028	0.007	17.365	-0.250	-0.250	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.046	0.032	20.344	0.735	0.735	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.045	-0.024	23.502	0.439	0.439	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.884	0.940	22.998	13.222	13.222	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.010	0.002	21.337	0.475	0.475	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.015	-0.006	24.697	0.557	0.557	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.043	-0.033	23.519	0.472	0.472	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.820	-0.889	20.577	-15.079	-15.079	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.012	0.023	16.573	0.587	0.587	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.013	-0.026	19.233	-0.415	-0.415	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.114	0.036	16.613	-0.519	-0.519	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.822	-0.884	17.754	-14.522	-14.522	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.061	-0.038	18.857	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.003	0.016	13.205	0.065	0.065	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.036	0.026	14.214	-0.877	-0.877	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.904	0.970	15.623	13.854	13.854	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.040	-0.026	14.212	0.156	0.156	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.041	0.018	10.867	-0.289	-0.289	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.057	-0.032	12.278	-0.558	-0.558	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.884	-0.910	15.005	-14.477	-14.477	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.063	-0.031	13.391	1.149	1.149	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.881	-0.938	10.154	-24.768	-24.768	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.041	-0.028	8.465	-5.659	-5.659	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.047	-0.016	8.705	-1.553	-1.553	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.019	-0.014	5.025	-6.009	-6.009	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.042	-0.030	6.888	4.324	4.324	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.901	0.994	10.318	18.539	18.539	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.706	-0.840	12.222	-17.874	-17.874	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.009	-0.001	15.153	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.002	-0.015	18.053	1.117	1.117	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.014	0.005	19.998	-0.380	-0.380	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.006	0.003	21.637	0.232	0.232	0.000	0.000	0.000	0.000
167	A	167	MET	0	0.069	0.019	19.223	-0.896	-0.896	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.872	-0.917	19.632	-13.692	-13.692	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.699	0.830	16.534	16.659	16.659	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.001	-0.004	14.384	-0.880	-0.880	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.023	0.000	15.229	-1.185	-1.185	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.942	-0.977	16.826	-15.442	-15.442	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.021	-0.021	12.164	-0.393	-0.393	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.007	0.010	11.372	-1.238	-1.238	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.903	0.956	13.039	14.759	14.759	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.772	0.872	15.731	15.812	15.812	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.040	-0.019	11.107	0.598	0.598	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.006	0.025	11.206	-1.301	-1.301	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.928	-0.974	9.019	-27.147	-27.147	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.022	-0.009	6.043	-4.410	-4.410	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.025	0.023	5.838	2.957	2.957	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.006	-0.003	6.614	-0.805	-0.805	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.026	-0.019	10.209	2.313	2.313	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.003	-0.015	13.875	-0.719	-0.719	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.879	-0.948	16.120	-14.690	-14.690	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.746	-0.834	18.768	-17.075	-17.075	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.036	-0.028	19.766	0.283	0.283	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.018	-0.009	19.035	0.605	0.605	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.057	0.034	14.699	-0.636	-0.636	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.025	0.033	16.166	-0.694	-0.694	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.017	-0.019	17.947	-0.333	-0.333	0.000	0.000	0.000	0.000
194	A	194	MET	0	0.009	0.007	14.567	-0.683	-0.683	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.028	-0.004	10.994	-0.507	-0.507	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.048	-0.012	14.206	-0.324	-0.324	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.060	-0.022	16.177	0.537	0.537	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.018	0.016	12.391	-0.190	-0.190	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.057	-0.022	10.226	-2.635	-2.635	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.861	0.908	4.815	47.846	47.846	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.040	0.008	8.012	-2.396	-2.396	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.061	-0.021	9.936	1.551	1.551	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.009	0.003	9.818	-0.839	-0.839	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.070	-0.056	13.520	1.619	1.619	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.003	0.000	16.933	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.041	-0.002	20.244	0.412	0.412	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.020	-0.026	14.661	1.190	1.190	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.067	-0.054	18.708	0.188	0.188	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.003	0.001	20.831	0.459	0.459	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.047	-0.002	22.146	0.599	0.599	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.073	0.038	17.715	-0.413	-0.413	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.909	0.967	17.804	12.758	12.758	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.843	-0.933	19.385	-14.102	-14.102	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.016	0.007	16.295	-0.220	-0.220	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.853	0.911	11.065	24.348	24.348	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.928	-0.959	16.096	-14.721	-14.721	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.055	-0.014	17.194	-0.243	-0.243	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.009	-0.012	12.142	-0.408	-0.408	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.909	0.960	14.083	17.388	17.388	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.040	0.022	15.328	-0.116	-0.116	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.035	-0.022	14.820	0.291	0.291	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.068	-0.039	9.504	-0.549	-0.549	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.972	-0.973	13.249	-17.088	-17.088	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.004	0.009	16.304	0.845	0.845	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.812	-0.895	17.989	-12.511	-12.511	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.040	-0.015	16.201	0.378	0.378	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.841	0.931	21.659	11.574	11.574	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.873	0.929	22.330	13.239	13.239	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.043	0.019	19.648	0.084	0.084	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.937	0.957	21.398	12.692	12.692	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.927	-0.951	24.511	-11.402	-11.402	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.023	0.013	21.431	0.351	0.351	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.006	-0.004	22.243	-0.309	-0.309	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.054	-0.049	23.854	0.188	0.188	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.004	0.020	26.432	0.323	0.323	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.036	0.034	22.244	0.321	0.321	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.023	0.014	26.080	-0.420	-0.420	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.918	-0.963	27.342	-9.851	-9.851	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.008	-0.004	24.237	0.164	0.164	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.002	-0.014	20.969	-0.105	-0.105	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.883	0.948	25.420	11.532	11.532	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.001	0.006	28.607	0.154	0.154	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	-0.005	24.030	0.189	0.189	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.057	-0.027	22.150	-0.237	-0.237	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.037	-0.004	28.416	0.201	0.201	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.751	-0.846	31.288	-8.703	-8.703	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.015	-0.024	28.443	-0.403	-0.403	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.030	0.031	22.502	0.168	0.168	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.021	0.005	24.594	-0.127	-0.127	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.030	0.024	26.343	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.011	-0.006	28.637	0.140	0.140	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.019	0.008	23.287	0.139	0.139	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.837	0.912	26.677	11.070	11.070	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.011	0.001	27.701	0.284	0.284	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.004	-0.013	27.817	0.237	0.237	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.016	-0.008	25.177	-0.083	-0.083	0.000	0.000	0.000	0.000
257	A	257	TRP	0	0.043	0.040	27.750	0.142	0.142	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.022	0.006	31.232	0.186	0.186	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.011	-0.003	26.718	0.214	0.214	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.038	-0.008	30.173	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.071	-0.033	23.349	0.028	0.028	0.000	0.000	0.000	0.000
262	A	262	CYS	0	-0.054	-0.038	27.132	-0.435	-0.435	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.836	-0.913	29.258	-8.785	-8.785	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.741	0.868	31.421	8.226	8.226	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.794	-0.895	32.300	-8.934	-8.934	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.023	-0.010	29.462	-0.467	-0.467	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.787	0.861	29.487	10.611	10.611	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.017	0.013	32.156	-0.122	-0.122	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.039	-0.032	31.739	-0.112	-0.112	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.052	-0.019	28.030	0.068	0.068	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.006	-0.018	32.731	0.257	0.257	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.834	-0.914	34.221	-8.624	-8.624	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.045	0.005	33.615	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.005	-0.006	36.425	0.296	0.296	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.043	0.006	38.997	-0.141	-0.141	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.951	-0.970	41.020	-7.477	-7.477	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.017	-0.037	36.012	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.816	-0.898	35.886	-8.861	-8.861	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.020	-0.027	36.703	-0.117	-0.117	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.913	0.968	35.271	9.005	9.005	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.003	-0.008	30.258	-0.169	-0.169	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.862	0.890	33.721	8.301	8.301	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.850	-0.910	35.600	-8.146	-8.146	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.061	-0.021	31.103	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.029	0.008	29.258	-0.191	-0.191	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.855	0.902	32.179	8.015	8.015	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.916	0.970	33.814	9.060	9.060	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.055	-0.060	28.902	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.094	-0.043	31.005	0.074	0.074	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.037	0.024	27.649	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.006	0.001	29.638	0.321	0.321	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.030	-0.017	31.934	-0.183	-0.183	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.772	0.864	30.085	10.179	10.179	0.000	0.000	0.000	0.000
294	A	294	ASN	-1	-0.818	-0.855	34.046	-8.197	-8.197	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)