FMO DATABASE

FMODB ID: K8L53

Calculation Name: 5VPS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [(4~{s})-3-aminocarbonyl-1-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium | 1,2-ethanediol

Ligand 3-letter code: 9G1 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5VPS

Chain ID: A

ChEMBL ID:

UniProt ID: B1YU47

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3006917.755983
FMO2-HF: Nuclear repulsion	2912619.470427
FMO2-HF: Total energy	-94298.285557
FMO2-MP2: Total energy	-94571.702422

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-63.947	-62.29	-0.01	-0.61	-1.037	-0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / 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	2	ASP	-1	-0.783	-0.864	3.842	-33.925	-32.268	-0.010	-0.610	-1.037	-0.002
4	A	3	LEU	0	0.023	0.006	6.327	3.025	3.025	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.021	0.003	9.109	2.892	2.892	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.062	-0.038	11.577	2.166	2.166	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.055	0.037	11.236	1.345	1.345	0.000	0.000	0.000	0.000
8	A	7	GLY	0	-0.034	-0.019	13.229	0.690	0.690	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.829	0.930	16.509	17.307	17.307	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.012	-0.001	18.489	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.007	-0.006	19.063	0.151	0.151	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.022	0.012	21.167	0.256	0.256	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.033	-0.022	20.236	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	13	CYS	0	-0.005	0.002	23.444	0.483	0.483	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.003	-0.019	25.664	-0.243	-0.243	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.001	0.001	23.011	-0.147	-0.147	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.044	0.039	23.592	-0.379	-0.379	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.872	0.919	24.395	10.010	10.010	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.000	0.000	24.030	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.041	0.012	21.267	-0.486	-0.486	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.060	0.044	20.705	-0.577	-0.577	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.677	0.803	19.178	13.316	13.316	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.016	0.009	17.493	-0.585	-0.585	0.000	0.000	0.000	0.000
24	A	23	CYS	0	-0.050	-0.032	16.245	-1.078	-1.078	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.023	0.018	16.538	-0.708	-0.708	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.742	-0.856	14.863	-16.227	-16.227	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.013	0.000	12.149	-1.125	-1.125	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.001	-0.014	11.943	-1.384	-1.384	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.017	0.011	13.691	-0.526	-0.526	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.004	0.000	9.290	-0.435	-0.435	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.962	-0.981	7.316	-36.336	-36.336	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.023	0.005	10.256	0.392	0.392	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.067	-0.026	12.902	1.285	1.285	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.013	0.006	15.858	0.421	0.421	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.015	-0.012	17.642	0.311	0.311	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.012	0.008	21.323	0.474	0.474	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.004	0.008	22.098	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.046	0.017	25.111	0.444	0.444	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.043	-0.027	28.154	-0.179	-0.179	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.902	0.966	30.401	8.719	8.719	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.034	-0.018	32.250	0.188	0.188	0.000	0.000	0.000	0.000
42	A	41	ARG	1	1.012	1.001	31.633	8.004	8.004	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.801	-0.886	31.054	-9.017	-9.017	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.047	-0.034	27.940	-0.168	-0.168	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.055	-0.042	26.327	-0.437	-0.437	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.947	-0.972	26.426	-9.763	-9.763	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.879	-0.924	25.539	-11.402	-11.402	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.027	-0.033	21.786	-0.519	-0.519	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.030	-0.019	21.846	-0.658	-0.658	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.951	-0.971	22.256	-11.404	-11.404	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.787	-0.861	20.069	-13.582	-13.582	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.014	-0.020	16.940	-0.808	-0.808	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.846	0.938	17.354	11.286	11.286	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.000	0.005	18.501	-0.405	-0.405	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.050	-0.015	14.291	-0.492	-0.492	0.000	0.000	0.000	0.000
56	A	55	SER	0	-0.054	-0.036	13.201	-1.474	-1.474	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.017	-0.014	12.711	-0.474	-0.474	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.036	0.009	15.330	0.292	0.292	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.006	0.001	17.953	0.729	0.729	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.030	0.015	19.959	-0.284	-0.284	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.009	0.009	22.643	0.641	0.641	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.014	0.006	25.821	-0.264	-0.264	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.006	-0.009	28.002	0.345	0.345	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.031	0.007	30.989	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.062	-0.012	33.197	0.251	0.251	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.803	-0.895	33.879	-8.650	-8.650	0.000	0.000	0.000	0.000
67	A	66	ILE	0	0.048	0.028	30.574	0.196	0.196	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.045	-0.043	33.805	0.073	0.073	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.000	0.003	36.336	0.210	0.210	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.024	-0.005	37.677	-0.215	-0.215	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.848	-0.920	38.511	-7.548	-7.548	0.000	0.000	0.000	0.000
72	A	71	GLY	0	-0.017	-0.016	36.182	-0.157	-0.157	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.888	0.936	33.803	8.121	8.121	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.009	0.013	34.259	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.001	-0.005	35.125	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.013	-0.016	30.266	-0.226	-0.226	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.015	-0.010	30.428	-0.316	-0.316	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.025	-0.010	32.369	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.016	-0.002	29.723	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.058	-0.020	26.139	-0.533	-0.533	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.024	0.027	28.652	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.005	-0.006	28.321	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.014	0.020	23.929	-0.334	-0.334	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.810	-0.893	20.257	-14.309	-14.309	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.010	-0.017	16.773	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.019	-0.001	21.134	0.382	0.382	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.015	0.004	19.615	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	87	ASN	0	0.036	0.010	22.745	0.467	0.467	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.046	-0.042	25.096	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.035	0.018	27.207	0.208	0.208	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.031	-0.012	30.478	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.014	-0.005	32.422	0.058	0.058	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.000	0.011	33.820	0.099	0.099	0.000	0.000	0.000	0.000
94	A	93	PRO	0	-0.009	-0.008	37.481	-0.131	-0.131	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.010	-0.010	38.886	0.011	0.011	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.007	-0.014	40.884	0.135	0.135	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.791	-0.876	44.109	-6.542	-6.542	0.000	0.000	0.000	0.000
98	A	97	PHE	0	-0.021	-0.031	46.113	0.027	0.027	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.828	0.901	47.262	6.192	6.192	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.899	-0.938	48.496	-6.136	-6.136	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.098	-0.036	42.931	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.025	-0.012	47.675	0.077	0.077	0.000	0.000	0.000	0.000
103	A	102	HIS	0	-0.006	-0.032	47.730	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.817	-0.915	47.064	-6.480	-6.480	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.822	-0.865	44.387	-6.918	-6.918	0.000	0.000	0.000	0.000
106	A	105	TRP	0	0.002	-0.001	41.668	-0.332	-0.332	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.025	0.004	42.358	-0.196	-0.196	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.917	0.945	41.308	6.671	6.671	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.002	0.000	38.477	-0.246	-0.246	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.008	-0.007	37.446	-0.306	-0.306	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.902	-0.950	37.652	-7.604	-7.604	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.002	0.010	35.502	-0.258	-0.258	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.081	-0.069	33.067	-0.254	-0.254	0.000	0.000	0.000	0.000
114	A	113	MET	0	-0.011	0.008	33.366	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.027	-0.002	34.372	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.000	-0.005	32.364	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.026	-0.022	29.841	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.014	0.010	31.051	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.820	-0.867	33.514	-8.370	-8.370	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.007	-0.003	29.461	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.014	0.010	28.373	-0.225	-0.225	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.796	0.860	30.526	8.158	8.158	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.001	0.008	32.797	0.129	0.129	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.029	-0.029	28.070	-0.189	-0.189	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.003	-0.006	28.668	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.865	-0.940	29.689	-9.342	-9.342	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.023	-0.002	30.005	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.069	-0.022	24.280	-0.293	-0.293	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.013	-0.010	26.761	-0.267	-0.267	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.036	-0.012	29.222	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.825	0.896	24.954	11.711	11.711	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.016	0.014	25.271	-0.412	-0.412	0.000	0.000	0.000	0.000
133	A	132	PHE	0	-0.026	-0.026	17.153	-0.665	-0.665	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.029	0.005	22.556	0.403	0.403	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.778	0.913	17.058	16.083	16.083	0.000	0.000	0.000	0.000
136	A	135	ILE	0	0.037	0.020	21.056	0.090	0.090	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.016	0.003	18.788	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.002	-0.008	22.269	0.393	0.393	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.004	0.002	22.138	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.032	0.015	25.203	0.372	0.372	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.003	-0.022	28.116	0.182	0.182	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.032	0.010	28.323	0.190	0.190	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.001	0.008	29.543	0.159	0.159	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.038	-0.018	30.050	0.228	0.228	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.748	0.878	28.772	10.147	10.147	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.039	0.005	32.198	0.206	0.206	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.033	0.007	34.569	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	147	ILE	0	0.012	-0.005	32.463	0.070	0.070	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.852	-0.904	37.068	-7.620	-7.620	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.022	-0.012	39.282	0.115	0.115	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.013	-0.012	34.958	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	ALA	0	0.045	0.018	38.385	-0.150	-0.150	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.022	0.018	39.783	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.018	-0.019	33.823	-0.169	-0.169	0.000	0.000	0.000	0.000
155	A	154	ASN	0	0.020	-0.012	35.740	-0.360	-0.360	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.030	0.047	37.290	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.016	0.009	36.701	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.846	0.930	29.555	9.656	9.656	0.000	0.000	0.000	0.000
159	A	158	SER	0	0.029	0.008	32.683	-0.385	-0.385	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.018	0.010	34.926	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.034	-0.012	29.961	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	161	THR	0	-0.017	-0.026	30.268	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.002	0.002	31.761	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.004	-0.002	32.608	0.018	0.018	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.011	0.006	27.451	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.014	0.015	30.256	-0.231	-0.231	0.000	0.000	0.000	0.000
167	A	166	GLY	0	0.026	0.018	31.529	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.037	-0.018	31.112	0.061	0.061	0.000	0.000	0.000	0.000
169	A	168	SER	0	-0.004	-0.027	27.374	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.859	0.922	28.582	10.119	10.119	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.912	0.967	30.763	8.629	8.629	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.030	0.014	27.740	0.136	0.136	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.027	0.023	26.669	-0.259	-0.259	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.032	-0.008	26.689	-0.366	-0.366	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.025	-0.019	28.183	0.011	0.011	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.050	0.033	23.831	-0.136	-0.136	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.033	-0.008	22.725	-0.643	-0.643	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.037	-0.017	20.093	0.369	0.369	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.002	-0.004	23.253	0.047	0.047	0.000	0.000	0.000	0.000
180	A	179	ASN	0	-0.010	-0.022	21.092	0.583	0.583	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.011	-0.008	23.833	0.035	0.035	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.019	0.020	18.369	-0.243	-0.243	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.022	-0.015	22.515	0.383	0.383	0.000	0.000	0.000	0.000
184	A	183	PRO	0	-0.026	-0.011	24.090	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.067	0.042	24.861	0.553	0.553	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.041	-0.015	26.816	0.118	0.118	0.000	0.000	0.000	0.000
187	A	186	PHE	0	-0.012	0.006	19.961	-0.331	-0.331	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.851	-0.914	23.341	-10.951	-10.951	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.008	-0.012	23.817	-0.261	-0.261	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.736	-0.851	26.312	-10.216	-10.216	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.935	0.989	29.311	9.319	9.319	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.036	0.033	28.725	0.420	0.420	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.030	0.015	30.148	0.255	0.255	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.028	-0.031	31.842	0.343	0.343	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.034	-0.037	33.916	0.307	0.307	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.004	0.012	31.259	0.245	0.245	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.046	0.018	35.458	0.219	0.219	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.050	-0.022	37.718	0.238	0.238	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.005	-0.019	38.037	0.203	0.203	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.022	0.003	38.438	0.125	0.125	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.975	0.990	40.432	7.184	7.184	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.027	-0.015	43.203	0.166	0.166	0.000	0.000	0.000	0.000
203	A	202	GLN	0	-0.016	-0.011	39.695	0.070	0.070	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.002	0.019	44.551	0.061	0.061	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.043	-0.010	40.449	0.023	0.023	0.000	0.000	0.000	0.000
206	A	205	THR	0	-0.008	-0.039	39.136	-0.117	-0.117	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.004	-0.027	34.344	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.875	-0.933	33.501	-9.115	-9.115	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.818	-0.879	34.423	-7.716	-7.716	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.055	-0.014	35.860	-0.101	-0.101	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.858	0.910	27.371	10.195	10.195	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.014	0.006	31.406	-0.287	-0.287	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.851	0.929	32.534	7.767	7.767	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.931	0.952	32.204	8.990	8.990	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.016	-0.001	28.240	-0.216	-0.216	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.940	0.968	29.251	8.480	8.480	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.902	-0.965	31.627	-8.596	-8.596	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.049	0.002	26.332	0.007	0.007	0.000	0.000	0.000	0.000
219	A	218	PRO	0	0.017	0.012	27.703	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.029	-0.006	23.157	-0.125	-0.125	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.024	-0.006	24.389	-0.335	-0.335	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.753	0.834	18.136	15.128	15.128	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.015	0.014	24.881	0.056	0.056	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.020	0.021	21.121	-0.529	-0.529	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.012	-0.042	17.369	0.216	0.216	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.853	0.883	18.022	14.180	14.180	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.058	0.037	13.434	-0.200	-0.200	0.000	0.000	0.000	0.000
228	A	227	GLU	-1	-0.728	-0.803	13.932	-17.071	-17.071	0.000	0.000	0.000	0.000
229	A	228	PHE	0	0.033	-0.004	14.986	-0.286	-0.286	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.035	0.018	15.424	0.048	0.048	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.032	0.011	10.599	-0.406	-0.406	0.000	0.000	0.000	0.000
232	A	231	ALA	0	-0.010	0.001	12.144	-0.695	-0.695	0.000	0.000	0.000	0.000
233	A	232	CYS	0	-0.036	-0.014	14.529	0.402	0.402	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.056	0.026	11.614	0.367	0.367	0.000	0.000	0.000	0.000
235	A	234	PHE	0	0.024	0.006	9.826	-0.174	-0.174	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.034	-0.011	12.329	0.341	0.341	0.000	0.000	0.000	0.000
237	A	236	CYS	0	-0.039	-0.027	14.875	1.062	1.062	0.000	0.000	0.000	0.000
238	A	237	SER	0	-0.024	-0.009	11.479	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.007	-0.010	12.077	1.756	1.756	0.000	0.000	0.000	0.000
240	A	239	HIS	0	-0.034	-0.032	8.755	2.582	2.582	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.026	0.000	13.475	0.978	0.978	0.000	0.000	0.000	0.000
242	A	241	GLY	0	0.021	0.008	16.163	1.121	1.121	0.000	0.000	0.000	0.000
243	A	242	TYR	0	-0.034	-0.015	18.724	0.908	0.908	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.029	0.001	16.857	0.528	0.528	0.000	0.000	0.000	0.000
245	A	244	THR	0	0.084	0.037	20.867	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.012	0.013	23.937	0.256	0.256	0.000	0.000	0.000	0.000
247	A	246	GLN	0	-0.070	-0.039	22.740	0.485	0.485	0.000	0.000	0.000	0.000
248	A	247	ASN	0	0.033	0.007	24.790	0.078	0.078	0.000	0.000	0.000	0.000
249	A	248	TRP	0	0.041	0.018	15.473	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.001	0.012	22.276	0.054	0.054	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.003	0.005	17.691	-0.469	-0.469	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.809	-0.940	21.894	-11.459	-11.459	0.000	0.000	0.000	0.000
253	A	252	GLY	0	0.019	0.011	23.060	0.306	0.306	0.000	0.000	0.000	0.000
254	A	253	GLY	0	0.025	0.006	24.133	0.159	0.159	0.000	0.000	0.000	0.000
255	A	254	ALA	0	-0.023	-0.016	26.622	0.369	0.369	0.000	0.000	0.000	0.000
256	A	255	TYR	0	-0.069	-0.055	28.871	0.532	0.532	0.000	0.000	0.000	0.000
257	A	256	PRO	0	-0.006	-0.001	30.111	-0.200	-0.200	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.010	0.001	32.060	0.201	0.201	0.000	0.000	0.000	0.000
259	A	258	THR	0	-0.027	-0.030	30.558	-0.246	-0.246	0.000	0.000	0.000	0.000
260	A	259	PHE	-1	-0.794	-0.848	28.897	-10.457	-10.457	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)