FMO DATABASE

FMODB ID: 876LY

Calculation Name: 4Y4M-C-Xray547

Preferred Name:

Target Type:

Ligand Name: [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate | 2-[n-cyclohexylamino]ethane sulfonic acid

Ligand 3-letter code: 48F | NHE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Y4M

Chain ID: C

ChEMBL ID:

UniProt ID: Q58018

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3039263.624564
FMO2-HF: Nuclear repulsion	2943224.920442
FMO2-HF: Total energy	-96038.704122
FMO2-MP2: Total energy	-96316.281968

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:10:ILE)

Summations of interaction energy for fragment #1(A:10:ILE)

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.
-46.258	-43.696	0.687	-0.861	-2.388	-0.004

Interaction energy analysis for fragmet #1(A:10:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.903 / q_NPA : 0.939

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	12	LEU	0	0.067	0.036	2.691	0.748	3.250	0.687	-0.842	-2.347	-0.004
4	A	13	ASN	0	-0.017	-0.016	4.138	1.681	1.741	0.000	-0.019	-0.041	0.000
5	A	14	ALA	0	0.041	0.030	7.645	1.258	1.258	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.789	-0.912	10.034	-17.181	-17.181	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.822	-0.886	13.745	-17.606	-17.606	0.000	0.000	0.000	0.000
8	A	17	THR	0	-0.020	0.008	16.868	1.056	1.056	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.905	0.935	13.860	17.985	17.985	0.000	0.000	0.000	0.000
10	A	19	THR	0	-0.026	-0.019	14.483	0.066	0.066	0.000	0.000	0.000	0.000
11	A	20	THR	0	0.003	-0.012	16.474	0.564	0.564	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.940	0.962	20.140	12.774	12.774	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.004	0.006	17.738	0.496	0.496	0.000	0.000	0.000	0.000
14	A	23	ILE	0	0.031	0.018	18.125	0.409	0.409	0.000	0.000	0.000	0.000
15	A	24	LEU	0	0.004	0.013	21.202	0.502	0.502	0.000	0.000	0.000	0.000
16	A	25	LYS	1	0.787	0.874	23.252	11.209	11.209	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.035	0.015	21.910	0.363	0.363	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.027	-0.024	24.007	0.338	0.338	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.021	-0.016	26.445	0.355	0.355	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.796	-0.875	26.616	-10.377	-10.377	0.000	0.000	0.000	0.000
21	A	30	MET	0	-0.038	0.008	27.064	0.307	0.307	0.000	0.000	0.000	0.000
22	A	31	TRP	0	0.024	-0.014	29.101	0.334	0.334	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.028	-0.022	31.988	0.291	0.291	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.844	-0.898	32.145	-8.520	-8.520	0.000	0.000	0.000	0.000
25	A	34	ILE	0	-0.023	-0.020	32.521	0.232	0.232	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.012	-0.003	34.602	0.150	0.150	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.966	-0.969	37.804	-6.873	-6.873	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.016	-0.015	38.035	-0.201	-0.201	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.795	-0.872	39.669	-7.041	-7.041	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.013	-0.004	40.431	0.184	0.184	0.000	0.000	0.000	0.000
31	A	40	VAL	0	0.005	0.008	39.104	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	41	ILE	0	-0.012	-0.003	38.332	0.203	0.203	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.010	0.003	38.595	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.037	0.022	38.519	0.185	0.185	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.003	-0.008	33.688	0.025	0.025	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.010	0.004	35.128	-0.173	-0.173	0.000	0.000	0.000	0.000
37	A	46	PRO	0	0.009	0.002	37.096	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	47	SER	0	0.003	0.015	38.108	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.081	0.027	39.205	0.025	0.025	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.006	-0.010	32.781	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	50	THR	0	-0.018	-0.017	35.975	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	51	CYS	0	-0.022	0.001	38.197	0.051	0.051	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.010	-0.004	35.485	0.020	0.020	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.783	0.881	34.191	8.091	8.091	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.038	-0.050	35.766	0.077	0.077	0.000	0.000	0.000	0.000
46	A	55	LEU	0	0.021	0.011	39.117	0.038	0.038	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.016	0.002	34.504	0.060	0.060	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.856	0.923	35.725	7.415	7.415	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.908	-0.941	36.689	-7.019	-7.019	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.027	-0.006	37.677	0.139	0.139	0.000	0.000	0.000	0.000
51	A	60	PHE	0	-0.042	-0.009	38.718	0.008	0.008	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.821	0.904	34.707	8.098	8.098	0.000	0.000	0.000	0.000
53	A	62	VAL	0	-0.002	-0.002	36.130	0.157	0.157	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.001	-0.005	34.053	-0.307	-0.307	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.016	-0.008	33.830	0.235	0.235	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.003	0.005	33.905	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.812	-0.918	33.256	-8.165	-8.165	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.904	0.946	34.264	7.404	7.404	0.000	0.000	0.000	0.000
59	A	68	HIS	0	-0.019	-0.009	33.055	-0.331	-0.331	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.045	-0.002	28.008	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	70	ALA	0	-0.033	-0.006	28.258	-0.378	-0.378	0.000	0.000	0.000	0.000
62	A	71	PHE	0	0.083	0.036	26.442	0.353	0.353	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.050	0.024	31.571	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.026	0.029	33.655	0.260	0.260	0.000	0.000	0.000	0.000
65	A	74	GLY	0	-0.028	-0.013	36.153	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.025	-0.039	35.045	0.070	0.070	0.000	0.000	0.000	0.000
67	A	76	TRP	0	0.024	0.004	27.988	0.017	0.017	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.019	0.003	34.097	-0.093	-0.093	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.028	0.020	36.790	0.102	0.102	0.000	0.000	0.000	0.000
70	A	79	GLY	0	-0.005	0.002	38.483	0.173	0.173	0.000	0.000	0.000	0.000
71	A	80	MET	0	-0.075	-0.046	41.847	0.063	0.063	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.035	0.024	38.345	0.042	0.042	0.000	0.000	0.000	0.000
73	A	82	PHE	0	-0.027	-0.009	37.553	-0.191	-0.191	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.010	0.015	33.636	0.107	0.107	0.000	0.000	0.000	0.000
75	A	84	TYR	0	-0.007	-0.015	34.353	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.051	-0.019	37.219	0.160	0.160	0.000	0.000	0.000	0.000
77	A	86	VAL	0	0.019	0.006	39.483	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	87	VAL	0	-0.040	-0.022	40.219	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	88	GLU	0	0.014	-0.021	43.013	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.879	-0.921	45.776	-6.314	-6.314	0.000	0.000	0.000	0.000
81	A	90	PRO	0	-0.056	-0.033	46.659	0.112	0.112	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.015	-0.012	44.244	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.780	-0.889	41.191	-7.166	-7.166	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.859	-0.936	39.871	-7.619	-7.619	0.000	0.000	0.000	0.000
85	A	94	LEU	0	-0.044	-0.007	39.126	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.005	-0.006	35.968	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.849	0.923	35.137	7.080	7.080	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.803	-0.864	35.068	-7.915	-7.915	0.000	0.000	0.000	0.000
89	A	98	VAL	0	-0.031	-0.012	31.379	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	99	GLY	0	-0.001	-0.002	30.890	-0.337	-0.337	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.068	-0.025	30.926	-0.312	-0.312	0.000	0.000	0.000	0.000
92	A	101	LYS	1	0.891	0.946	28.709	10.048	10.048	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.013	-0.003	33.638	0.042	0.042	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.037	-0.014	36.323	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.854	-0.936	39.295	-6.657	-6.657	0.000	0.000	0.000	0.000
96	A	105	MET	0	-0.061	-0.036	42.942	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	106	GLY	0	0.034	0.035	45.433	0.128	0.128	0.000	0.000	0.000	0.000
98	A	107	ASP	-1	-0.954	-0.997	48.590	-5.879	-5.879	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.077	0.057	48.432	0.053	0.053	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.110	-0.057	46.218	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	110	TYR	0	0.016	-0.001	40.905	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.047	-0.026	39.020	0.028	0.028	0.000	0.000	0.000	0.000
103	A	112	ALA	0	0.034	0.014	35.274	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	113	ASP	-1	-0.804	-0.894	31.015	-9.493	-9.493	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.037	-0.046	33.230	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.036	-0.024	27.342	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.818	-0.902	28.572	-9.935	-9.935	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.029	0.010	29.634	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	118	PRO	0	0.000	0.009	30.745	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	119	ALA	0	-0.024	-0.010	26.206	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.803	0.876	27.315	9.971	9.971	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.007	0.002	29.194	0.087	0.087	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.001	0.002	28.703	0.122	0.122	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.010	-0.007	24.725	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.042	0.020	27.386	0.009	0.009	0.000	0.000	0.000	0.000
116	A	125	ALA	0	-0.025	-0.010	30.341	0.188	0.188	0.000	0.000	0.000	0.000
117	A	126	MET	0	-0.064	-0.030	25.591	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.925	-0.961	25.495	-11.191	-11.191	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.069	-0.027	28.196	0.120	0.120	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.008	0.007	30.364	0.228	0.228	0.000	0.000	0.000	0.000
121	A	130	ALA	0	-0.033	-0.010	31.348	0.121	0.121	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.908	0.951	26.705	10.255	10.255	0.000	0.000	0.000	0.000
123	A	132	ILE	0	0.008	0.001	29.126	0.275	0.275	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.057	-0.031	29.213	-0.380	-0.380	0.000	0.000	0.000	0.000
125	A	134	THR	0	-0.041	-0.017	28.170	0.242	0.242	0.000	0.000	0.000	0.000
126	A	135	GLY	0	-0.010	-0.005	30.790	-0.151	-0.151	0.000	0.000	0.000	0.000
127	A	136	ILE	0	-0.045	-0.023	32.172	0.100	0.100	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.019	-0.004	35.244	0.058	0.058	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.005	0.005	38.988	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.876	-0.950	41.782	-6.923	-6.923	0.000	0.000	0.000	0.000
131	A	140	ASP	-1	-0.816	-0.900	44.751	-6.023	-6.023	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.025	-0.009	45.740	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.047	-0.012	44.380	0.090	0.090	0.000	0.000	0.000	0.000
134	A	143	LEU	0	0.020	0.012	48.552	0.006	0.006	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.825	0.910	50.372	5.944	5.944	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.875	-0.947	54.279	-5.450	-5.450	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.953	-0.960	53.356	-5.705	-5.705	0.000	0.000	0.000	0.000
138	A	147	GLY	0	0.069	0.021	54.150	0.048	0.048	0.000	0.000	0.000	0.000
139	A	148	VAL	0	-0.053	-0.030	48.070	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.008	0.008	48.425	0.006	0.006	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.046	0.035	44.410	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	151	VAL	0	-0.035	-0.012	40.681	0.129	0.129	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.027	0.013	42.913	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.017	-0.016	36.805	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	154	ASN	0	0.046	0.017	38.838	-0.233	-0.233	0.000	0.000	0.000	0.000
146	A	155	SER	0	0.008	0.006	33.987	-0.176	-0.176	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.010	-0.002	33.692	0.240	0.240	0.000	0.000	0.000	0.000
148	A	157	ALA	0	-0.035	-0.025	33.145	0.082	0.082	0.000	0.000	0.000	0.000
149	A	158	ILE	0	0.013	0.009	35.305	0.048	0.048	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.802	-0.889	38.343	-7.412	-7.412	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.902	0.942	35.543	8.576	8.576	0.000	0.000	0.000	0.000
152	A	161	ALA	0	-0.063	-0.017	37.780	0.060	0.060	0.000	0.000	0.000	0.000
153	A	162	GLY	0	-0.009	0.003	39.787	0.119	0.119	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.075	-0.037	38.482	0.133	0.133	0.000	0.000	0.000	0.000
155	A	164	HIS	0	0.009	0.003	42.556	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.033	-0.025	39.282	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.907	-0.946	42.933	-6.736	-6.736	0.000	0.000	0.000	0.000
158	A	167	PRO	0	-0.043	-0.001	41.274	-0.203	-0.203	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.022	-0.010	36.550	0.023	0.023	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.028	-0.033	40.289	0.146	0.146	0.000	0.000	0.000	0.000
161	A	170	ILE	0	-0.010	0.006	36.307	-0.190	-0.190	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.870	0.931	40.498	6.766	6.766	0.000	0.000	0.000	0.000
163	A	172	SER	0	-0.048	-0.049	41.805	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.883	0.931	43.813	6.944	6.944	0.000	0.000	0.000	0.000
165	A	174	VAL	0	0.024	0.016	45.055	0.154	0.154	0.000	0.000	0.000	0.000
166	A	175	VAL	0	-0.034	0.012	43.844	-0.195	-0.195	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.033	0.001	42.834	0.151	0.151	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.758	-0.852	43.301	-6.867	-6.867	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.012	-0.005	41.035	0.104	0.104	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.081	-0.058	41.828	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	180	GLY	0	-0.007	0.002	43.142	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	181	HIS	0	-0.039	-0.038	44.777	0.078	0.078	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.920	-0.955	44.750	-6.583	-6.583	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.008	0.008	47.818	0.112	0.112	0.000	0.000	0.000	0.000
175	A	184	SER	0	0.008	-0.003	45.154	0.067	0.067	0.000	0.000	0.000	0.000
176	A	185	ILE	0	0.026	0.004	43.922	0.070	0.070	0.000	0.000	0.000	0.000
177	A	186	VAL	0	0.016	0.010	47.764	0.107	0.107	0.000	0.000	0.000	0.000
178	A	187	ASN	0	-0.019	-0.023	50.673	0.216	0.216	0.000	0.000	0.000	0.000
179	A	188	ILE	0	-0.058	-0.016	46.803	0.116	0.116	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.013	0.006	51.061	0.098	0.098	0.000	0.000	0.000	0.000
181	A	190	VAL	0	0.038	0.022	52.955	0.088	0.088	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.982	0.997	52.781	5.931	5.931	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.823	0.894	49.941	6.249	6.249	0.000	0.000	0.000	0.000
184	A	193	ASN	0	-0.028	-0.032	53.406	0.100	0.100	0.000	0.000	0.000	0.000
185	A	194	LYS	1	0.804	0.910	57.385	5.434	5.434	0.000	0.000	0.000	0.000
186	A	195	LEU	0	0.031	0.026	57.083	0.084	0.084	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.942	-0.967	60.915	-4.677	-4.677	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.060	-0.034	59.570	0.026	0.026	0.000	0.000	0.000	0.000
189	A	198	ASP	-1	-0.880	-0.941	59.787	-5.261	-5.261	0.000	0.000	0.000	0.000
190	A	199	VAL	0	-0.050	-0.032	53.293	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.028	0.000	56.350	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	201	GLY	0	0.034	0.028	53.777	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.872	-0.939	50.106	-6.157	-6.157	0.000	0.000	0.000	0.000
194	A	203	LYS	1	0.872	0.936	53.965	5.279	5.279	0.000	0.000	0.000	0.000
195	A	204	SER	0	0.024	-0.008	54.671	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	205	MET	0	-0.060	-0.024	49.321	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	206	TRP	0	0.035	0.004	54.375	0.114	0.114	0.000	0.000	0.000	0.000
198	A	207	ALA	0	0.038	0.021	51.172	0.019	0.019	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.852	-0.909	52.757	-5.368	-5.368	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.903	0.953	54.939	5.168	5.168	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.005	0.004	52.895	0.013	0.013	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.744	-0.861	47.737	-6.490	-6.490	0.000	0.000	0.000	0.000
203	A	212	ASN	0	-0.037	-0.032	51.341	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	213	ALA	0	-0.091	-0.037	54.333	0.058	0.058	0.000	0.000	0.000	0.000
205	A	214	LEU	0	0.002	0.008	47.243	0.014	0.014	0.000	0.000	0.000	0.000
206	A	215	LEU	0	0.021	0.026	49.291	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	216	ARG	1	0.946	0.978	52.017	5.340	5.340	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.039	-0.040	53.236	0.137	0.137	0.000	0.000	0.000	0.000
209	A	218	THR	0	-0.050	-0.005	48.126	-0.094	-0.094	0.000	0.000	0.000	0.000
210	A	219	ARG	1	0.896	0.947	50.917	5.553	5.553	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.730	-0.839	51.414	-5.909	-5.909	0.000	0.000	0.000	0.000
212	A	221	VAL	0	-0.083	-0.057	51.936	0.132	0.132	0.000	0.000	0.000	0.000
213	A	222	TYR	0	-0.001	-0.002	53.438	0.112	0.112	0.000	0.000	0.000	0.000
214	A	223	PRO	0	0.037	0.027	53.417	-0.109	-0.109	0.000	0.000	0.000	0.000
215	A	224	ASN	0	0.006	-0.004	49.713	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.025	-0.004	47.895	-0.161	-0.161	0.000	0.000	0.000	0.000
217	A	226	PHE	0	0.051	0.013	47.301	0.122	0.122	0.000	0.000	0.000	0.000
218	A	227	VAL	0	-0.046	-0.003	47.733	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	228	CYS	0	-0.006	-0.001	43.801	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	229	GLY	0	0.073	0.005	44.680	-0.105	-0.105	0.000	0.000	0.000	0.000
221	A	230	MET	0	-0.040	-0.032	45.641	0.152	0.152	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.022	0.051	46.539	0.142	0.142	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.034	0.026	48.349	0.141	0.141	0.000	0.000	0.000	0.000
224	A	233	ASN	0	0.002	-0.014	50.688	0.164	0.164	0.000	0.000	0.000	0.000
225	A	234	ALA	0	-0.002	0.011	50.799	0.131	0.131	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.013	-0.007	51.681	0.087	0.087	0.000	0.000	0.000	0.000
227	A	236	HIS	0	-0.034	-0.010	54.152	0.174	0.174	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.027	0.041	56.431	0.102	0.102	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.036	-0.027	55.322	0.094	0.094	0.000	0.000	0.000	0.000
230	A	239	TYR	0	0.000	-0.009	55.104	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	240	ARG	1	0.907	0.948	48.642	6.095	6.095	0.000	0.000	0.000	0.000
232	A	241	MET	0	-0.005	-0.011	47.471	0.110	0.110	0.000	0.000	0.000	0.000
233	A	242	GLY	0	0.023	0.016	47.050	0.014	0.014	0.000	0.000	0.000	0.000
234	A	243	ALA	0	0.012	0.009	42.279	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	244	ILE	0	-0.032	-0.015	43.043	-0.103	-0.103	0.000	0.000	0.000	0.000
236	A	245	PHE	0	0.023	0.000	40.667	0.044	0.044	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.041	0.026	43.097	-0.078	-0.078	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.043	0.005	44.782	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	248	MET	0	-0.054	-0.014	42.518	0.010	0.010	0.000	0.000	0.000	0.000
240	A	249	TYR	0	0.011	0.001	38.148	-0.128	-0.128	0.000	0.000	0.000	0.000
241	A	250	LEU	0	0.043	0.018	42.237	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	251	SER	0	-0.032	-0.015	45.513	0.011	0.011	0.000	0.000	0.000	0.000
243	A	252	GLY	0	0.027	-0.009	41.994	0.023	0.023	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.907	0.962	42.657	6.913	6.913	0.000	0.000	0.000	0.000
245	A	254	LEU	0	0.022	0.014	43.650	0.025	0.025	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.034	-0.015	44.593	0.089	0.089	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.028	0.008	42.080	0.023	0.023	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.932	-0.954	44.073	-6.441	-6.441	0.000	0.000	0.000	0.000
249	A	258	LEU	0	0.022	-0.001	46.932	0.077	0.077	0.000	0.000	0.000	0.000
250	A	259	ILE	0	-0.041	-0.019	44.613	0.061	0.061	0.000	0.000	0.000	0.000
251	A	260	THR	0	-0.009	-0.027	44.762	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-1.004	-0.997	46.659	-5.696	-5.696	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.780	0.880	49.849	5.961	5.961	0.000	0.000	0.000	0.000
254	A	263	LEU	0	-0.062	-0.032	45.192	0.043	0.043	0.000	0.000	0.000	0.000
255	A	264	LYS	0	-0.013	0.020	47.068	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ILE)