FMO DATABASE

FMODB ID: QL2QY

Calculation Name: 4X0Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: potassium ion

Ligand 3-letter code: K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X0Y

Chain ID: A

ChEMBL ID:

UniProt ID: P90498

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3337498.328027
FMO2-HF: Nuclear repulsion	3233188.839426
FMO2-HF: Total energy	-104309.488601
FMO2-MP2: Total energy	-104609.619998

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:24:VAL)

Summations of interaction energy for fragment #1(A:24:VAL)

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.
-112.203	-107.192	11.563	-7.732	-8.84	-0.073

Interaction energy analysis for fragmet #1(A:24:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.901

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	26	VAL	0	0.040	0.009	2.817	-1.265	1.299	0.455	-1.148	-1.871	-0.008
4	A	27	LEU	0	-0.024	0.001	4.605	4.464	4.533	-0.001	-0.010	-0.057	0.000
78	A	101	MET	0	-0.027	-0.014	5.463	-1.521	-1.436	-0.001	-0.007	-0.076	0.000
222	A	245	LEU	0	0.008	0.004	3.904	0.541	0.739	0.001	-0.026	-0.173	0.000
264	A	287	VAL	0	-0.023	-0.017	2.313	-2.591	-2.843	2.704	-0.793	-1.659	-0.001
265	A	288	LYS	0	0.012	0.008	2.070	-41.151	-38.804	8.405	-5.748	-5.004	-0.064
5	A	28	GLU	-1	-0.756	-0.841	7.596	-22.445	-22.445	0.000	0.000	0.000	0.000
6	A	29	VAL	0	-0.010	-0.002	10.089	-1.071	-1.071	0.000	0.000	0.000	0.000
7	A	30	LYS	1	0.871	0.933	11.876	21.454	21.454	0.000	0.000	0.000	0.000
8	A	31	THR	0	0.013	-0.003	14.590	0.306	0.306	0.000	0.000	0.000	0.000
9	A	32	GLY	0	0.051	0.022	18.278	0.071	0.071	0.000	0.000	0.000	0.000
10	A	33	VAL	0	-0.017	-0.010	20.864	-0.393	-0.393	0.000	0.000	0.000	0.000
11	A	34	ASP	-1	-0.795	-0.878	18.351	-14.857	-14.857	0.000	0.000	0.000	0.000
12	A	35	SER	0	-0.065	-0.030	16.528	-0.540	-0.540	0.000	0.000	0.000	0.000
13	A	36	ILE	0	0.003	-0.014	16.165	-0.987	-0.987	0.000	0.000	0.000	0.000
14	A	37	THR	0	0.022	0.017	16.748	0.668	0.668	0.000	0.000	0.000	0.000
15	A	38	GLU	-1	-0.841	-0.896	18.708	-11.903	-11.903	0.000	0.000	0.000	0.000
16	A	39	VAL	0	-0.004	0.005	18.398	0.093	0.093	0.000	0.000	0.000	0.000
17	A	40	GLU	-1	-0.821	-0.890	21.221	-10.330	-10.330	0.000	0.000	0.000	0.000
18	A	41	CYS	0	-0.042	-0.018	23.290	0.094	0.094	0.000	0.000	0.000	0.000
19	A	42	PHE	0	-0.008	-0.015	26.236	0.151	0.151	0.000	0.000	0.000	0.000
20	A	43	LEU	0	-0.009	0.020	23.126	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	44	THR	0	-0.016	-0.023	27.342	0.238	0.238	0.000	0.000	0.000	0.000
22	A	45	PRO	0	-0.004	0.024	29.676	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	46	GLU	-1	-0.731	-0.837	29.371	-9.101	-9.101	0.000	0.000	0.000	0.000
24	A	47	MET	0	-0.038	-0.015	31.976	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	48	GLY	0	0.040	0.024	35.044	0.108	0.108	0.000	0.000	0.000	0.000
26	A	49	ASP	-1	-0.822	-0.904	35.945	-8.412	-8.412	0.000	0.000	0.000	0.000
27	A	50	PRO	0	-0.041	-0.015	39.016	0.037	0.037	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.825	-0.919	42.243	-6.527	-6.527	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.934	-0.965	42.810	-6.542	-6.542	0.000	0.000	0.000	0.000
30	A	53	HIS	0	-0.076	-0.036	44.115	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	54	LEU	0	-0.063	-0.022	43.012	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	55	ARG	1	0.802	0.864	32.505	8.531	8.531	0.000	0.000	0.000	0.000
33	A	56	GLY	0	-0.024	-0.013	36.405	0.043	0.043	0.000	0.000	0.000	0.000
34	A	57	PHE	0	-0.003	-0.021	37.455	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	58	SER	0	0.021	0.014	38.698	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.980	0.977	40.040	6.920	6.920	0.000	0.000	0.000	0.000
37	A	60	SER	0	-0.048	-0.023	42.769	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	61	ILE	0	0.004	-0.011	41.319	0.000	0.000	0.000	0.000	0.000	0.000
39	A	62	SER	0	-0.045	-0.034	44.299	0.212	0.212	0.000	0.000	0.000	0.000
40	A	63	ILE	0	-0.012	-0.014	44.659	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	64	SER	0	0.008	0.013	45.304	0.088	0.088	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.923	-0.964	47.264	-6.095	-6.095	0.000	0.000	0.000	0.000
43	A	66	THR	0	-0.058	-0.033	48.015	0.021	0.021	0.000	0.000	0.000	0.000
44	A	67	PHE	0	0.004	-0.005	42.038	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	68	GLU	-1	-0.866	-0.915	43.149	-7.174	-7.174	0.000	0.000	0.000	0.000
46	A	69	SER	0	0.001	-0.003	44.808	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	70	ASP	-1	-0.785	-0.871	40.528	-7.610	-7.610	0.000	0.000	0.000	0.000
48	A	71	SER	0	0.005	-0.012	41.295	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	72	PRO	0	-0.016	0.025	38.032	0.145	0.145	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.050	0.001	39.357	-0.132	-0.132	0.000	0.000	0.000	0.000
51	A	74	LYS	1	1.000	0.998	33.808	8.550	8.550	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.888	-0.942	36.843	-7.787	-7.787	0.000	0.000	0.000	0.000
53	A	76	MET	0	-0.085	-0.015	39.057	0.181	0.181	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.005	0.006	34.426	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	78	PRO	0	0.005	0.005	33.221	-0.164	-0.164	0.000	0.000	0.000	0.000
56	A	79	CYS	0	-0.070	-0.020	29.314	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	80	TYR	0	-0.047	-0.043	24.362	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	81	SER	0	-0.052	-0.037	26.219	0.088	0.088	0.000	0.000	0.000	0.000
59	A	82	VAL	0	-0.035	-0.026	20.116	-0.329	-0.329	0.000	0.000	0.000	0.000
60	A	83	ALA	0	-0.013	-0.005	21.426	0.444	0.444	0.000	0.000	0.000	0.000
61	A	84	ARG	1	0.897	0.954	16.557	14.522	14.522	0.000	0.000	0.000	0.000
62	A	85	ILE	0	-0.028	-0.021	18.197	0.677	0.677	0.000	0.000	0.000	0.000
63	A	86	PRO	0	-0.001	0.007	16.983	-0.852	-0.852	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.026	-0.014	12.997	0.527	0.527	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.004	-0.005	16.724	0.136	0.136	0.000	0.000	0.000	0.000
66	A	89	ASN	0	-0.032	-0.016	15.127	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	90	LEU	0	-0.091	-0.047	11.420	0.399	0.399	0.000	0.000	0.000	0.000
68	A	91	ASN	0	-0.029	-0.022	9.340	-1.643	-1.643	0.000	0.000	0.000	0.000
69	A	92	GLU	-1	-0.888	-0.940	11.158	-18.158	-18.158	0.000	0.000	0.000	0.000
70	A	93	ASP	-1	-0.956	-0.959	14.357	-14.807	-14.807	0.000	0.000	0.000	0.000
71	A	94	LEU	0	-0.041	-0.005	11.627	0.148	0.148	0.000	0.000	0.000	0.000
72	A	95	THR	0	0.057	0.013	11.670	-1.006	-1.006	0.000	0.000	0.000	0.000
73	A	96	CYS	0	-0.016	-0.016	9.248	0.132	0.132	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.063	0.037	7.023	-1.254	-1.254	0.000	0.000	0.000	0.000
75	A	98	ASN	0	-0.102	-0.058	8.105	1.300	1.300	0.000	0.000	0.000	0.000
76	A	99	ILE	0	0.013	0.027	7.008	1.100	1.100	0.000	0.000	0.000	0.000
77	A	100	LEU	0	0.001	-0.008	7.385	-1.975	-1.975	0.000	0.000	0.000	0.000
79	A	102	TRP	0	0.018	0.001	8.207	0.368	0.368	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.696	-0.772	9.218	-25.588	-25.588	0.000	0.000	0.000	0.000
81	A	104	ALA	0	0.025	0.009	10.589	1.729	1.729	0.000	0.000	0.000	0.000
82	A	105	VAL	0	-0.029	-0.020	13.500	-0.530	-0.530	0.000	0.000	0.000	0.000
83	A	106	THR	0	-0.020	-0.024	15.969	0.334	0.334	0.000	0.000	0.000	0.000
84	A	107	LEU	0	0.028	0.023	19.265	-0.178	-0.178	0.000	0.000	0.000	0.000
85	A	108	LYS	1	0.868	0.936	21.313	10.789	10.789	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.021	-0.017	24.323	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	110	GLU	-1	-0.859	-0.931	26.308	-8.837	-8.837	0.000	0.000	0.000	0.000
88	A	111	VAL	0	0.015	0.010	29.918	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	112	ILE	0	0.017	-0.003	30.860	0.250	0.250	0.000	0.000	0.000	0.000
90	A	113	GLY	0	0.045	0.019	34.255	0.090	0.090	0.000	0.000	0.000	0.000
91	A	114	VAL	0	0.032	0.015	36.070	0.183	0.183	0.000	0.000	0.000	0.000
92	A	115	THR	0	0.024	0.007	38.615	0.082	0.082	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.039	-0.029	40.204	0.182	0.182	0.000	0.000	0.000	0.000
94	A	117	LEU	0	-0.008	-0.007	39.157	0.135	0.135	0.000	0.000	0.000	0.000
95	A	118	MET	0	-0.013	-0.005	43.389	0.072	0.072	0.000	0.000	0.000	0.000
96	A	119	ASN	0	-0.012	0.007	46.309	0.261	0.261	0.000	0.000	0.000	0.000
97	A	120	VAL	0	-0.001	0.000	48.250	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	121	HIS	0	-0.004	-0.006	50.614	0.076	0.076	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.011	0.000	49.574	0.119	0.119	0.000	0.000	0.000	0.000
100	A	123	ASN	0	0.023	-0.004	50.721	0.012	0.012	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.077	0.049	51.243	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	125	GLN	0	-0.063	-0.025	51.849	0.087	0.087	0.000	0.000	0.000	0.000
103	A	126	ALA	0	-0.015	-0.008	53.256	-0.080	-0.080	0.000	0.000	0.000	0.000
104	A	127	THR	0	-0.011	-0.014	52.891	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	128	HIS	0	-0.029	-0.017	55.369	-0.056	-0.056	0.000	0.000	0.000	0.000
106	A	129	ASP	-1	-0.871	-0.930	59.167	-4.964	-4.964	0.000	0.000	0.000	0.000
107	A	130	ASN	0	-0.073	-0.047	62.186	0.022	0.022	0.000	0.000	0.000	0.000
108	A	131	GLY	0	-0.006	0.022	58.096	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.005	-0.001	53.977	0.009	0.009	0.000	0.000	0.000	0.000
110	A	133	ALA	0	-0.017	-0.010	51.475	0.009	0.009	0.000	0.000	0.000	0.000
111	A	134	LYS	1	0.940	0.970	48.938	6.218	6.218	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.005	0.011	45.694	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	136	VAL	0	-0.040	-0.021	40.424	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLN	0	-0.024	-0.018	42.366	0.056	0.056	0.000	0.000	0.000	0.000
115	A	138	GLY	0	0.020	0.026	42.030	0.007	0.007	0.000	0.000	0.000	0.000
116	A	139	THR	0	-0.057	-0.037	36.544	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.010	-0.003	35.493	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	141	PHE	0	0.008	-0.005	26.455	-0.071	-0.071	0.000	0.000	0.000	0.000
119	A	142	HIS	1	0.842	0.897	29.792	9.206	9.206	0.000	0.000	0.000	0.000
120	A	143	PHE	0	0.039	0.008	20.692	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	144	PHE	0	0.010	-0.003	21.703	0.211	0.211	0.000	0.000	0.000	0.000
122	A	145	SER	0	-0.002	-0.002	17.648	-0.142	-0.142	0.000	0.000	0.000	0.000
123	A	146	VAL	0	0.034	0.014	14.950	0.450	0.450	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.043	0.023	12.675	-0.552	-0.552	0.000	0.000	0.000	0.000
125	A	148	GLY	0	0.012	0.018	9.291	0.821	0.821	0.000	0.000	0.000	0.000
126	A	149	GLU	-1	-0.809	-0.889	8.370	-29.678	-29.678	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.002	-0.006	11.841	0.821	0.821	0.000	0.000	0.000	0.000
128	A	151	LEU	0	-0.023	0.000	14.532	-0.654	-0.654	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.761	-0.881	12.644	-20.789	-20.789	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.025	-0.004	16.680	0.428	0.428	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.002	-0.006	20.388	-0.843	-0.843	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.000	-0.011	22.569	0.341	0.341	0.000	0.000	0.000	0.000
133	A	156	VAL	0	-0.040	-0.027	26.205	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	157	VAL	0	0.010	0.012	29.168	0.002	0.002	0.000	0.000	0.000	0.000
135	A	158	PHE	0	0.009	0.003	32.745	0.096	0.096	0.000	0.000	0.000	0.000
136	A	159	ASN	0	0.000	-0.014	35.912	0.174	0.174	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.058	-0.039	35.918	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	161	ARG	1	0.844	0.922	36.918	7.150	7.150	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.016	-0.010	36.972	0.131	0.131	0.000	0.000	0.000	0.000
140	A	163	THR	0	-0.046	-0.018	37.471	-0.233	-0.233	0.000	0.000	0.000	0.000
141	A	164	TYR	0	-0.051	-0.070	34.248	0.002	0.002	0.000	0.000	0.000	0.000
142	A	165	PRO	0	-0.015	0.016	35.394	0.021	0.021	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.835	-0.917	35.287	-8.648	-8.648	0.000	0.000	0.000	0.000
144	A	167	GLY	0	-0.055	-0.033	33.931	0.051	0.051	0.000	0.000	0.000	0.000
145	A	168	THR	0	-0.109	-0.067	31.345	-0.275	-0.275	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.047	-0.015	25.660	0.100	0.100	0.000	0.000	0.000	0.000
147	A	170	PHE	0	0.098	0.057	28.349	-0.247	-0.247	0.000	0.000	0.000	0.000
148	A	171	PRO	0	0.051	0.018	27.880	-0.116	-0.116	0.000	0.000	0.000	0.000
149	A	172	LYS	1	0.796	0.912	29.095	10.382	10.382	0.000	0.000	0.000	0.000
150	A	173	ASN	0	-0.041	-0.041	30.321	0.093	0.093	0.000	0.000	0.000	0.000
151	A	174	ALA	0	0.015	0.026	32.501	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	175	THR	0	0.013	-0.005	33.279	0.319	0.319	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.022	-0.005	34.929	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	177	GLN	0	0.030	0.011	32.483	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	178	SER	0	-0.020	-0.033	30.829	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	179	GLN	0	0.037	0.027	31.667	0.011	0.011	0.000	0.000	0.000	0.000
157	A	180	VAL	0	-0.077	-0.024	31.926	0.084	0.084	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.003	-0.016	24.171	-0.419	-0.419	0.000	0.000	0.000	0.000
159	A	182	ASN	0	-0.002	0.015	27.498	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	183	THR	0	0.013	0.000	23.257	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.852	-0.905	23.136	-11.252	-11.252	0.000	0.000	0.000	0.000
162	A	185	HIS	0	-0.020	0.033	24.430	0.109	0.109	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.825	0.895	19.015	14.849	14.849	0.000	0.000	0.000	0.000
164	A	187	ALA	0	0.011	0.009	20.628	0.301	0.301	0.000	0.000	0.000	0.000
165	A	188	TYR	0	0.035	0.017	13.832	-0.455	-0.455	0.000	0.000	0.000	0.000
166	A	189	LEU	0	-0.005	0.008	18.689	0.735	0.735	0.000	0.000	0.000	0.000
167	A	190	ASP	-1	-0.863	-0.925	19.022	-13.958	-13.958	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.924	0.971	20.432	10.659	10.659	0.000	0.000	0.000	0.000
169	A	192	ASN	0	0.064	0.019	24.165	0.076	0.076	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.778	0.880	26.099	9.226	9.226	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.009	0.010	27.327	0.316	0.316	0.000	0.000	0.000	0.000
172	A	195	TYR	0	0.037	-0.001	22.793	0.276	0.276	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.052	0.009	27.570	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	197	VAL	0	-0.016	-0.029	28.543	-0.262	-0.262	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.900	-0.926	29.406	-8.785	-8.785	0.000	0.000	0.000	0.000
176	A	199	CYS	0	-0.028	0.011	28.905	0.104	0.104	0.000	0.000	0.000	0.000
177	A	200	TRP	0	-0.041	-0.045	23.936	-0.338	-0.338	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.019	0.034	23.805	0.228	0.228	0.000	0.000	0.000	0.000
179	A	202	PRO	0	0.009	-0.003	19.602	-0.383	-0.383	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.741	-0.826	17.480	-15.421	-15.421	0.000	0.000	0.000	0.000
181	A	204	PRO	0	0.003	0.007	17.467	-0.776	-0.776	0.000	0.000	0.000	0.000
182	A	205	THR	0	-0.110	-0.084	17.057	-0.241	-0.241	0.000	0.000	0.000	0.000
183	A	206	ARG	1	0.760	0.875	13.232	17.098	17.098	0.000	0.000	0.000	0.000
184	A	207	ASN	0	-0.024	-0.021	12.651	0.573	0.573	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.832	-0.921	8.114	-24.447	-24.447	0.000	0.000	0.000	0.000
186	A	209	ASN	0	-0.098	-0.042	7.153	-1.018	-1.018	0.000	0.000	0.000	0.000
187	A	210	THR	0	-0.009	-0.018	8.855	0.809	0.809	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.806	0.912	10.104	22.455	22.455	0.000	0.000	0.000	0.000
189	A	212	TYR	0	0.032	-0.005	15.697	0.386	0.386	0.000	0.000	0.000	0.000
190	A	213	PHE	0	0.009	0.010	18.941	0.046	0.046	0.000	0.000	0.000	0.000
191	A	214	GLY	0	0.028	0.006	22.561	0.135	0.135	0.000	0.000	0.000	0.000
192	A	215	THR	0	-0.065	-0.029	25.989	0.059	0.059	0.000	0.000	0.000	0.000
193	A	216	LEU	0	0.003	0.020	29.548	0.084	0.084	0.000	0.000	0.000	0.000
194	A	217	THR	0	-0.018	-0.010	32.260	0.080	0.080	0.000	0.000	0.000	0.000
195	A	218	GLY	0	0.045	0.015	35.766	0.073	0.073	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.030	0.020	38.290	0.109	0.109	0.000	0.000	0.000	0.000
197	A	220	GLU	-1	-0.864	-0.950	41.686	-6.825	-6.825	0.000	0.000	0.000	0.000
198	A	221	ASN	0	-0.021	-0.021	44.344	0.078	0.078	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.028	0.012	39.820	0.088	0.088	0.000	0.000	0.000	0.000
200	A	223	PRO	0	0.040	0.008	42.353	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	224	PRO	0	0.013	0.013	38.591	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.030	-0.010	37.613	0.144	0.144	0.000	0.000	0.000	0.000
203	A	226	LEU	0	-0.046	-0.024	34.791	-0.272	-0.272	0.000	0.000	0.000	0.000
204	A	227	HIS	0	0.013	0.009	33.879	0.199	0.199	0.000	0.000	0.000	0.000
205	A	228	ILE	0	-0.014	-0.006	33.796	-0.189	-0.189	0.000	0.000	0.000	0.000
206	A	229	THR	0	-0.012	0.007	32.389	0.134	0.134	0.000	0.000	0.000	0.000
207	A	230	ASN	0	0.065	0.043	31.443	-0.241	-0.241	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.021	-0.029	31.045	-0.282	-0.282	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.010	0.020	28.880	-0.178	-0.178	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.023	-0.030	23.249	-0.105	-0.105	0.000	0.000	0.000	0.000
211	A	234	THR	0	-0.024	0.007	20.403	0.176	0.176	0.000	0.000	0.000	0.000
212	A	235	VAL	0	-0.003	-0.013	17.612	-0.176	-0.176	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.015	-0.013	14.954	0.124	0.124	0.000	0.000	0.000	0.000
214	A	237	LEU	0	-0.041	-0.024	12.828	-0.981	-0.981	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.789	-0.885	9.871	-24.133	-24.133	0.000	0.000	0.000	0.000
216	A	239	GLU	-1	-0.903	-0.963	13.430	-19.181	-19.181	0.000	0.000	0.000	0.000
217	A	240	PHE	0	-0.065	-0.025	10.130	0.243	0.243	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.032	-0.010	11.711	-0.493	-0.493	0.000	0.000	0.000	0.000
219	A	242	VAL	0	-0.059	-0.046	6.425	-0.311	-0.311	0.000	0.000	0.000	0.000
220	A	243	GLY	0	0.023	0.019	9.898	1.226	1.226	0.000	0.000	0.000	0.000
221	A	244	PRO	0	-0.055	-0.027	8.911	-2.224	-2.224	0.000	0.000	0.000	0.000
223	A	246	CYS	0	-0.019	-0.007	7.391	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.846	0.905	5.456	32.278	32.278	0.000	0.000	0.000	0.000
225	A	248	GLY	0	-0.018	-0.012	8.779	1.909	1.909	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.709	-0.865	10.291	-19.733	-19.733	0.000	0.000	0.000	0.000
227	A	250	ASN	0	-0.021	-0.009	11.968	2.812	2.812	0.000	0.000	0.000	0.000
228	A	251	LEU	0	0.034	0.027	12.573	-1.228	-1.228	0.000	0.000	0.000	0.000
229	A	252	TYR	0	-0.010	-0.005	13.906	0.906	0.906	0.000	0.000	0.000	0.000
230	A	253	LEU	0	0.005	0.009	16.266	-0.243	-0.243	0.000	0.000	0.000	0.000
231	A	254	SER	0	0.025	0.003	18.964	0.283	0.283	0.000	0.000	0.000	0.000
232	A	255	ALA	0	-0.014	-0.020	21.385	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	256	VAL	0	0.014	0.019	24.862	0.135	0.135	0.000	0.000	0.000	0.000
234	A	257	ASP	-1	-0.757	-0.830	28.070	-10.082	-10.082	0.000	0.000	0.000	0.000
235	A	258	VAL	0	0.044	0.032	31.164	0.294	0.294	0.000	0.000	0.000	0.000
236	A	259	CYS	0	-0.089	-0.060	34.073	-0.060	-0.060	0.000	0.000	0.000	0.000
237	A	260	GLY	0	0.034	0.024	36.605	0.093	0.093	0.000	0.000	0.000	0.000
238	A	261	MET	0	-0.029	-0.015	39.193	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	262	PHE	0	0.017	0.009	42.059	0.102	0.102	0.000	0.000	0.000	0.000
240	A	263	THR	0	0.011	0.008	44.720	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	264	ASN	0	0.072	0.070	48.221	0.230	0.230	0.000	0.000	0.000	0.000
242	A	265	ARG	1	0.953	0.960	50.548	5.478	5.478	0.000	0.000	0.000	0.000
243	A	266	SER	0	-0.046	-0.034	52.518	0.076	0.076	0.000	0.000	0.000	0.000
244	A	267	GLY	0	0.010	-0.002	52.274	0.062	0.062	0.000	0.000	0.000	0.000
245	A	268	SER	0	-0.033	-0.010	49.142	-0.135	-0.135	0.000	0.000	0.000	0.000
246	A	269	GLN	0	0.005	-0.014	45.061	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	270	GLN	0	-0.021	-0.008	42.803	0.104	0.104	0.000	0.000	0.000	0.000
248	A	271	TRP	0	0.044	0.027	37.533	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	272	ARG	1	0.865	0.935	38.372	7.646	7.646	0.000	0.000	0.000	0.000
250	A	273	GLY	0	0.055	0.021	34.750	-0.112	-0.112	0.000	0.000	0.000	0.000
251	A	274	LEU	0	-0.069	-0.023	33.967	0.227	0.227	0.000	0.000	0.000	0.000
252	A	275	SER	0	0.029	0.009	31.374	-0.201	-0.201	0.000	0.000	0.000	0.000
253	A	276	ARG	1	0.820	0.894	25.382	10.782	10.782	0.000	0.000	0.000	0.000
254	A	277	TYR	0	-0.036	-0.045	27.683	-0.252	-0.252	0.000	0.000	0.000	0.000
255	A	278	PHE	0	0.013	-0.002	21.478	-0.206	-0.206	0.000	0.000	0.000	0.000
256	A	279	LYS	1	0.847	0.923	23.641	10.988	10.988	0.000	0.000	0.000	0.000
257	A	280	VAL	0	0.006	-0.001	16.864	-0.072	-0.072	0.000	0.000	0.000	0.000
258	A	281	GLN	0	-0.037	-0.020	19.216	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	282	LEU	0	-0.003	-0.005	13.526	-0.808	-0.808	0.000	0.000	0.000	0.000
260	A	283	ARG	1	0.842	0.900	12.139	21.003	21.003	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.834	0.911	11.722	14.800	14.800	0.000	0.000	0.000	0.000
262	A	285	ARG	1	0.759	0.866	6.624	27.464	27.464	0.000	0.000	0.000	0.000
263	A	286	ARG	1	0.830	0.870	7.661	25.658	25.658	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:VAL)