FMO DATABASE

FMODB ID: 7Y4NK

Calculation Name: 1EHY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: potassium ion

Ligand 3-letter code: K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EHY

Chain ID: A

ChEMBL ID:

UniProt ID: O31243

Base Structure: X-ray

Registration Date: 2025-09-02

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4427369.813895
FMO2-HF: Nuclear repulsion	4312670.064207
FMO2-HF: Total energy	-114699.749688
FMO2-MP2: Total energy	-115035.890455

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-203.333	-201.529	0.008	-0.903	-0.908	-0.003

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / 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	4	ARG	1	0.789	0.873	3.482	21.006	22.590	0.010	-0.879	-0.714	-0.003
46	A	47	LYS	1	0.814	0.910	4.247	42.686	42.817	-0.001	-0.019	-0.111	0.000
182	A	194	GLU	-1	-0.795	-0.895	4.821	-43.964	-43.875	-0.001	-0.005	-0.083	0.000
4	A	5	ARG	1	0.852	0.899	5.980	31.849	31.849	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.033	0.020	9.118	1.014	1.014	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.776	-0.888	12.469	-23.115	-23.115	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.943	-0.957	8.925	-29.754	-29.754	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.003	-0.011	9.387	-1.255	-1.255	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.901	0.957	13.714	17.116	17.116	0.000	0.000	0.000	0.000
10	A	11	HIS	1	0.827	0.891	15.460	18.998	18.998	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.023	-0.008	19.534	0.423	0.423	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.846	-0.919	23.119	-12.873	-12.873	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.015	-0.002	26.047	0.332	0.332	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.030	-0.015	29.242	-0.151	-0.151	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.001	0.012	29.248	0.156	0.156	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.032	-0.027	33.422	0.110	0.110	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.907	-0.959	34.955	-8.527	-8.527	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.039	-0.014	30.499	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.814	0.913	26.335	12.010	12.010	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.004	0.001	25.270	-0.279	-0.279	0.000	0.000	0.000	0.000
21	A	22	HIS	0	0.010	0.008	18.647	-0.195	-0.195	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.011	-0.007	20.898	0.055	0.055	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.010	0.010	14.776	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.826	0.876	18.274	13.650	13.650	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.854	-0.904	12.583	-24.841	-24.841	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.066	0.038	17.369	-0.181	-0.181	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.060	-0.031	18.293	0.823	0.823	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.003	0.015	21.547	-0.274	-0.274	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.032	-0.011	23.831	0.318	0.318	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.030	-0.011	23.222	-0.415	-0.415	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.048	-0.020	17.840	0.316	0.316	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.032	0.023	20.259	-0.665	-0.665	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.044	-0.016	14.804	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.031	0.008	18.798	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.018	-0.003	17.597	0.010	0.010	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.014	0.011	18.414	0.885	0.885	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.062	-0.006	19.907	-0.316	-0.316	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.012	-0.006	17.202	0.269	0.269	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.028	-0.013	16.329	-0.917	-0.917	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.019	-0.014	14.317	0.703	0.703	0.000	0.000	0.000	0.000
41	A	42	TRP	0	0.034	0.008	13.030	-1.616	-1.616	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.028	-0.017	8.254	-0.823	-0.823	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.791	-0.875	11.167	-21.462	-21.462	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.058	0.008	10.801	-2.081	-2.081	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.029	-0.008	8.553	-2.380	-2.380	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.027	-0.009	6.639	-0.238	-0.238	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.003	0.006	9.943	1.431	1.431	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.020	0.010	9.857	1.445	1.445	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.009	-0.007	8.881	1.832	1.832	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.020	0.009	11.813	1.884	1.884	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.017	0.008	14.198	1.658	1.658	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.955	-0.978	12.882	-21.643	-21.643	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.100	-0.057	16.892	0.466	0.466	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.030	-0.031	17.994	0.663	0.663	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.779	-0.831	19.404	-14.318	-14.318	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.004	0.011	15.602	0.396	0.396	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.016	-0.015	18.755	-0.264	-0.264	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.010	-0.002	15.493	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.021	0.006	18.720	-0.328	-0.328	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.765	-0.865	19.748	-16.929	-16.929	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.002	0.009	21.801	0.750	0.750	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.820	0.869	24.630	9.970	9.970	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.016	-0.011	27.229	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.021	-0.009	21.421	-0.163	-0.163	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.025	0.012	20.592	0.150	0.150	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.839	-0.913	20.360	-15.210	-15.210	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.028	-0.026	23.220	0.604	0.604	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.871	-0.924	25.634	-9.837	-9.837	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.833	0.925	25.019	12.362	12.362	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.012	0.013	30.261	0.284	0.284	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.842	-0.913	33.725	-8.368	-8.368	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.003	0.009	31.223	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.025	-0.013	35.016	0.006	0.006	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.804	-0.860	37.731	-7.968	-7.968	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.018	-0.006	35.437	-0.216	-0.216	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.066	-0.048	35.893	-0.160	-0.160	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.860	0.925	35.083	8.099	8.099	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.012	-0.015	29.537	-0.510	-0.510	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.023	0.020	31.914	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.018	-0.013	28.043	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.848	-0.908	31.497	-9.056	-9.056	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.819	0.913	33.652	8.833	8.833	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.032	0.027	27.987	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.028	0.013	28.856	-0.395	-0.395	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.754	-0.842	30.883	-8.934	-8.934	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.775	-0.860	28.899	-10.527	-10.527	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.022	-0.024	25.709	-0.501	-0.501	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.016	0.023	28.693	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.041	0.017	31.947	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.027	-0.018	24.562	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.003	-0.004	26.560	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.822	-0.886	29.687	-9.178	-9.178	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.066	-0.031	30.668	0.159	0.159	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.085	-0.042	25.794	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.031	-0.004	29.987	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.068	-0.032	26.608	0.049	0.049	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.889	-0.940	30.875	-8.870	-8.870	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.891	0.943	30.699	9.365	9.365	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.013	0.015	25.401	-0.246	-0.246	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.004	-0.001	23.154	0.444	0.444	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.008	0.001	23.078	-0.304	-0.304	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.022	0.007	18.495	0.251	0.251	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.026	0.016	20.963	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	106	HIS	1	0.764	0.856	16.368	17.391	17.391	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.738	-0.834	20.222	-13.577	-13.577	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.044	-0.005	22.073	0.513	0.513	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.010	0.004	22.189	0.585	0.585	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.032	-0.012	23.997	0.205	0.205	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.006	0.008	25.435	0.417	0.417	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.016	0.002	26.547	0.336	0.336	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.006	0.004	24.611	0.314	0.314	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.037	-0.012	28.003	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.823	0.895	30.964	9.438	9.438	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.023	-0.011	29.558	0.257	0.257	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.044	-0.032	29.705	0.220	0.220	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.791	0.894	32.423	9.328	9.328	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.803	0.887	35.267	8.886	8.886	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.017	-0.042	33.000	0.242	0.242	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.013	0.021	33.556	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.922	-0.964	34.698	-8.791	-8.791	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.768	0.846	32.048	9.354	9.354	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.011	-0.002	28.150	-0.427	-0.427	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.100	-0.032	27.072	0.375	0.375	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.840	0.911	26.378	11.436	11.436	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.041	0.021	25.530	-0.314	-0.314	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.003	0.002	21.695	0.039	0.039	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.001	0.005	23.162	-0.181	-0.181	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.034	0.000	15.635	-0.278	-0.278	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.812	-0.930	17.917	-16.005	-16.005	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.012	-0.012	21.012	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.007	0.009	24.144	0.360	0.360	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.023	0.011	22.435	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.015	0.005	21.532	0.426	0.426	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.882	-0.909	24.652	-11.230	-11.230	0.000	0.000	0.000	0.000
136	A	137	PHE	-1	-0.926	-0.970	27.130	-9.413	-9.413	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.876	-0.942	33.371	-8.342	-8.342	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.039	0.040	28.290	0.200	0.200	0.000	0.000	0.000	0.000
139	A	151	TRP	0	0.067	0.027	26.069	0.090	0.090	0.000	0.000	0.000	0.000
140	A	152	TYR	0	-0.041	-0.038	25.275	0.168	0.168	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.039	-0.021	29.001	0.014	0.014	0.000	0.000	0.000	0.000
142	A	154	GLN	0	-0.008	-0.015	30.550	0.059	0.059	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.016	-0.012	28.530	0.103	0.103	0.000	0.000	0.000	0.000
144	A	156	HIS	1	0.831	0.912	25.497	11.397	11.397	0.000	0.000	0.000	0.000
145	A	157	GLN	0	0.008	0.007	30.902	0.141	0.141	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.041	-0.007	34.027	0.243	0.243	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.791	-0.879	33.643	-8.927	-8.927	0.000	0.000	0.000	0.000
148	A	160	MET	0	0.025	0.023	34.011	-0.324	-0.324	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.013	0.007	30.550	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.014	-0.010	29.644	-0.430	-0.430	0.000	0.000	0.000	0.000
151	A	163	GLU	-1	-0.954	-0.978	29.930	-8.933	-8.933	0.000	0.000	0.000	0.000
152	A	164	VAL	0	-0.017	-0.014	29.346	-0.173	-0.173	0.000	0.000	0.000	0.000
153	A	165	VAL	0	-0.047	-0.008	24.572	-0.301	-0.301	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.035	0.012	25.802	-0.508	-0.508	0.000	0.000	0.000	0.000
155	A	167	SER	0	-0.056	-0.027	27.610	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	168	SER	0	-0.017	-0.019	26.095	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	169	ARG	1	0.862	0.884	17.011	16.638	16.638	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.869	-0.914	21.310	-12.354	-12.354	0.000	0.000	0.000	0.000
159	A	171	VAL	0	0.001	-0.002	22.622	-0.318	-0.318	0.000	0.000	0.000	0.000
160	A	172	CYS	0	0.001	0.022	21.489	-0.422	-0.422	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.818	0.878	15.406	17.875	17.875	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.822	0.899	18.740	12.233	12.233	0.000	0.000	0.000	0.000
163	A	175	TYR	0	0.017	0.020	20.866	-0.064	-0.064	0.000	0.000	0.000	0.000
164	A	176	PHE	0	0.029	-0.012	17.851	0.054	0.054	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.792	0.880	14.356	18.220	18.220	0.000	0.000	0.000	0.000
166	A	178	HIS	0	-0.007	0.010	16.965	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	179	PHE	0	-0.020	-0.017	19.337	0.200	0.200	0.000	0.000	0.000	0.000
168	A	180	PHE	0	0.007	-0.004	13.518	-0.244	-0.244	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.751	-0.856	13.795	-19.925	-19.925	0.000	0.000	0.000	0.000
170	A	182	HIS	1	0.796	0.881	15.857	12.988	12.988	0.000	0.000	0.000	0.000
171	A	183	TRP	0	-0.035	-0.014	18.091	0.323	0.323	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.017	-0.022	13.750	-0.424	-0.424	0.000	0.000	0.000	0.000
173	A	185	TYR	0	-0.058	-0.012	15.098	0.823	0.823	0.000	0.000	0.000	0.000
174	A	186	ARG	1	0.752	0.877	7.565	27.762	27.762	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.917	-0.961	14.560	-16.138	-16.138	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.902	-0.930	11.863	-19.701	-19.701	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.048	-0.010	10.040	-2.044	-2.044	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.051	-0.017	8.086	-3.130	-3.130	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.008	-0.031	4.893	1.488	1.488	0.000	0.000	0.000	0.000
180	A	192	GLU	-1	-0.795	-0.900	8.028	-19.032	-19.032	0.000	0.000	0.000	0.000
181	A	193	GLU	-1	-0.855	-0.916	7.106	-36.707	-36.707	0.000	0.000	0.000	0.000
183	A	195	LEU	0	0.005	0.013	8.847	2.162	2.162	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.796	-0.886	12.204	-16.332	-16.332	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.007	0.010	10.588	1.278	1.278	0.000	0.000	0.000	0.000
186	A	198	HIS	0	0.038	0.008	11.537	2.437	2.437	0.000	0.000	0.000	0.000
187	A	199	VAL	0	-0.025	-0.008	14.874	1.473	1.473	0.000	0.000	0.000	0.000
188	A	200	ASP	-1	-0.865	-0.921	15.579	-17.932	-17.932	0.000	0.000	0.000	0.000
189	A	201	ASN	0	-0.020	-0.006	17.126	1.201	1.201	0.000	0.000	0.000	0.000
190	A	202	CYS	0	-0.044	-0.023	18.809	0.813	0.813	0.000	0.000	0.000	0.000
191	A	203	MET	0	-0.033	-0.014	20.929	0.724	0.724	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.802	0.906	19.419	16.502	16.502	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.006	-0.016	24.113	0.192	0.192	0.000	0.000	0.000	0.000
194	A	206	ASP	-1	-0.858	-0.932	27.278	-10.535	-10.535	0.000	0.000	0.000	0.000
195	A	207	ASN	0	-0.024	-0.002	21.951	0.506	0.506	0.000	0.000	0.000	0.000
196	A	208	ILE	0	-0.015	0.001	23.745	-0.102	-0.102	0.000	0.000	0.000	0.000
197	A	209	HIS	0	0.018	0.002	26.134	0.274	0.274	0.000	0.000	0.000	0.000
198	A	210	GLY	0	0.022	0.013	28.086	0.267	0.267	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.041	0.018	24.884	0.060	0.060	0.000	0.000	0.000	0.000
200	A	212	PHE	0	-0.038	-0.042	25.318	0.087	0.087	0.000	0.000	0.000	0.000
201	A	213	ASN	0	-0.003	-0.017	28.450	0.315	0.315	0.000	0.000	0.000	0.000
202	A	214	TYR	0	-0.059	-0.017	27.052	0.251	0.251	0.000	0.000	0.000	0.000
203	A	215	TYR	0	0.018	-0.028	24.924	0.146	0.146	0.000	0.000	0.000	0.000
204	A	216	ARG	1	0.800	0.885	30.632	9.456	9.456	0.000	0.000	0.000	0.000
205	A	217	ALA	0	-0.004	0.001	33.100	0.337	0.337	0.000	0.000	0.000	0.000
206	A	218	ASN	0	-0.054	-0.034	31.235	0.354	0.354	0.000	0.000	0.000	0.000
207	A	219	ILE	0	-0.055	-0.017	29.800	0.008	0.008	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.859	0.914	33.294	8.212	8.212	0.000	0.000	0.000	0.000
209	A	221	PRO	0	-0.012	0.001	36.866	0.046	0.046	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.889	-0.933	40.089	-7.585	-7.585	0.000	0.000	0.000	0.000
211	A	223	ALA	0	-0.015	0.012	36.678	0.061	0.061	0.000	0.000	0.000	0.000
212	A	224	ALA	0	0.001	-0.002	38.563	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	225	LEU	0	-0.018	-0.003	31.919	-0.110	-0.110	0.000	0.000	0.000	0.000
214	A	226	TRP	0	-0.022	-0.013	31.462	-0.279	-0.279	0.000	0.000	0.000	0.000
215	A	227	THR	0	0.012	-0.010	37.441	0.274	0.274	0.000	0.000	0.000	0.000
216	A	228	ASP	-1	-0.886	-0.951	40.040	-7.174	-7.174	0.000	0.000	0.000	0.000
217	A	229	LEU	0	-0.016	-0.007	38.585	0.030	0.030	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.737	-0.843	35.368	-9.027	-9.027	0.000	0.000	0.000	0.000
219	A	231	HIS	0	-0.049	-0.019	37.326	-0.159	-0.159	0.000	0.000	0.000	0.000
220	A	232	THR	0	-0.070	-0.043	39.539	0.123	0.123	0.000	0.000	0.000	0.000
221	A	233	MET	0	-0.033	-0.001	38.504	-0.302	-0.302	0.000	0.000	0.000	0.000
222	A	234	SER	0	0.015	0.006	34.851	0.016	0.016	0.000	0.000	0.000	0.000
223	A	235	ASP	-1	-0.802	-0.902	36.101	-8.143	-8.143	0.000	0.000	0.000	0.000
224	A	236	LEU	0	-0.038	-0.006	29.772	-0.076	-0.076	0.000	0.000	0.000	0.000
225	A	237	PRO	0	-0.028	-0.011	29.730	-0.109	-0.109	0.000	0.000	0.000	0.000
226	A	238	VAL	0	0.005	-0.004	27.062	-0.392	-0.392	0.000	0.000	0.000	0.000
227	A	239	THR	0	-0.013	-0.012	22.860	0.155	0.155	0.000	0.000	0.000	0.000
228	A	240	MET	0	-0.059	-0.021	23.968	-0.424	-0.424	0.000	0.000	0.000	0.000
229	A	241	ILE	0	0.016	0.004	19.286	0.105	0.105	0.000	0.000	0.000	0.000
230	A	242	TRP	0	0.008	-0.005	19.994	-0.075	-0.075	0.000	0.000	0.000	0.000
231	A	243	GLY	0	0.004	0.020	18.345	0.073	0.073	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.052	-0.034	19.150	0.605	0.605	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.032	-0.017	19.940	0.550	0.550	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.834	-0.925	19.825	-13.377	-13.377	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.073	-0.040	20.894	0.621	0.621	0.000	0.000	0.000	0.000
236	A	248	CYS	0	0.005	0.009	23.979	-0.169	-0.169	0.000	0.000	0.000	0.000
237	A	249	VAL	0	0.020	-0.004	26.337	0.331	0.331	0.000	0.000	0.000	0.000
238	A	250	PRO	0	0.034	0.028	26.637	0.255	0.255	0.000	0.000	0.000	0.000
239	A	251	TYR	0	0.048	0.006	22.920	0.073	0.073	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.014	0.005	28.528	0.114	0.114	0.000	0.000	0.000	0.000
241	A	253	PRO	0	0.012	-0.004	31.839	0.145	0.145	0.000	0.000	0.000	0.000
242	A	254	LEU	0	0.008	0.008	27.342	0.152	0.152	0.000	0.000	0.000	0.000
243	A	255	ILE	0	-0.009	-0.012	29.691	0.055	0.055	0.000	0.000	0.000	0.000
244	A	256	GLU	-1	-0.913	-0.947	32.595	-8.193	-8.193	0.000	0.000	0.000	0.000
245	A	257	PHE	0	-0.069	-0.056	34.784	0.313	0.313	0.000	0.000	0.000	0.000
246	A	258	VAL	0	0.038	0.035	30.598	0.135	0.135	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.007	-0.010	34.019	0.098	0.098	0.000	0.000	0.000	0.000
248	A	260	LYS	1	0.849	0.938	36.908	8.023	8.023	0.000	0.000	0.000	0.000
249	A	261	TYR	0	-0.007	-0.002	35.654	0.223	0.223	0.000	0.000	0.000	0.000
250	A	262	TYR	0	-0.005	-0.014	30.924	-0.214	-0.214	0.000	0.000	0.000	0.000
251	A	263	SER	0	-0.032	-0.029	35.507	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.055	-0.027	33.330	-0.118	-0.118	0.000	0.000	0.000	0.000
253	A	265	TYR	0	0.021	-0.001	30.122	-0.259	-0.259	0.000	0.000	0.000	0.000
254	A	266	THR	0	-0.015	-0.002	26.479	0.130	0.130	0.000	0.000	0.000	0.000
255	A	267	MET	0	-0.011	-0.006	26.714	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	268	GLU	-1	-0.821	-0.861	21.682	-14.004	-14.004	0.000	0.000	0.000	0.000
257	A	269	THR	0	-0.007	0.002	22.768	-0.121	-0.121	0.000	0.000	0.000	0.000
258	A	270	ILE	0	-0.038	-0.026	16.360	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	271	GLU	-1	-0.870	-0.953	19.426	-12.688	-12.688	0.000	0.000	0.000	0.000
260	A	272	ASP	-1	-0.907	-0.960	16.056	-16.630	-16.630	0.000	0.000	0.000	0.000
261	A	273	CYS	0	-0.075	-0.048	14.859	-1.955	-1.955	0.000	0.000	0.000	0.000
262	A	274	GLY	0	0.019	0.029	15.386	1.173	1.173	0.000	0.000	0.000	0.000
263	A	275	HIS	1	0.853	0.924	16.591	14.179	14.179	0.000	0.000	0.000	0.000
264	A	276	PHE	0	0.034	0.013	12.764	0.217	0.217	0.000	0.000	0.000	0.000
265	A	277	LEU	0	0.093	0.058	12.262	-2.038	-2.038	0.000	0.000	0.000	0.000
266	A	278	MET	0	-0.038	-0.014	11.492	-1.233	-1.233	0.000	0.000	0.000	0.000
267	A	279	VAL	0	-0.025	-0.015	7.985	-3.240	-3.240	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.785	-0.907	7.537	-23.539	-23.539	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.907	0.967	9.439	19.982	19.982	0.000	0.000	0.000	0.000
270	A	282	PRO	0	0.025	0.009	6.197	0.942	0.942	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.841	-0.936	8.853	-26.042	-26.042	0.000	0.000	0.000	0.000
272	A	284	ILE	0	0.018	0.011	10.707	1.657	1.657	0.000	0.000	0.000	0.000
273	A	285	ALA	0	-0.007	0.004	11.965	1.300	1.300	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.009	-0.012	9.021	1.277	1.277	0.000	0.000	0.000	0.000
275	A	287	ASP	-1	-0.907	-0.936	13.456	-15.319	-15.319	0.000	0.000	0.000	0.000
276	A	288	ARG	1	0.795	0.841	16.101	16.564	16.564	0.000	0.000	0.000	0.000
277	A	289	ILE	0	-0.004	0.007	15.400	0.951	0.951	0.000	0.000	0.000	0.000
278	A	290	LYS	1	0.886	0.941	15.704	19.248	19.248	0.000	0.000	0.000	0.000
279	A	291	THR	0	-0.067	-0.032	19.071	0.888	0.888	0.000	0.000	0.000	0.000
280	A	292	ALA	0	0.005	0.008	21.631	0.705	0.705	0.000	0.000	0.000	0.000
281	A	293	PHE	0	-0.053	-0.039	21.027	0.653	0.653	0.000	0.000	0.000	0.000
282	A	294	ARG	0	0.070	0.078	22.886	1.297	1.297	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)