FMO DATABASE

FMODB ID: 6735Z

Calculation Name: 2REO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-3'-5'-diphosphate

Ligand 3-letter code: A3P

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2REO

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IMI6

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2997795.217402
FMO2-HF: Nuclear repulsion	2903683.559934
FMO2-HF: Total energy	-94111.657468
FMO2-MP2: Total energy	-94381.388905

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:42:PHE)

Summations of interaction energy for fragment #1(A:42:PHE)

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.
-48.561	-40.837	5.088	-2.679	-10.134	-0.005

Interaction energy analysis for fragmet #1(A:42:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.919

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	44	ALA	0	0.083	0.058	2.238	0.328	3.751	2.110	-1.681	-3.852	0.002
4	A	45	LYS	1	0.802	0.900	3.435	35.656	35.382	0.125	0.641	-0.493	0.001
7	A	48	ASP	-1	-0.861	-0.897	3.671	-38.642	-38.057	0.005	-0.255	-0.336	-0.002
9	A	50	ILE	0	-0.041	-0.037	4.186	-1.565	-1.417	-0.001	-0.016	-0.132	0.000
31	A	112	GLN	0	-0.074	-0.062	4.590	0.148	0.282	-0.001	-0.012	-0.120	0.000
33	A	114	ILE	0	-0.031	-0.006	2.350	-1.834	-1.418	1.345	-0.403	-1.359	-0.003
43	A	124	PRO	0	-0.015	-0.003	2.546	-2.739	-1.475	1.070	-0.518	-1.815	-0.003
44	A	125	PRO	0	0.051	-0.004	4.803	-0.300	-0.170	-0.001	-0.008	-0.120	0.000
45	A	126	SER	0	-0.047	-0.016	3.373	2.060	2.491	0.014	-0.112	-0.333	0.000
46	A	127	ILE	0	0.022	0.016	2.675	0.230	1.545	0.424	-0.305	-1.435	0.000
47	A	128	TRP	0	0.006	0.012	5.351	2.665	2.754	-0.001	-0.003	-0.085	0.000
51	A	132	CYS	0	-0.017	0.014	5.741	-0.674	-0.611	-0.001	-0.007	-0.054	0.000
5	A	46	PRO	0	0.048	0.007	6.530	-1.078	-1.078	0.000	0.000	0.000	0.000
6	A	47	ASP	-1	-0.870	-0.928	9.058	-20.280	-20.280	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.040	0.028	6.890	0.524	0.524	0.000	0.000	0.000	0.000
10	A	51	LEU	0	0.017	0.020	8.068	1.487	1.487	0.000	0.000	0.000	0.000
11	A	52	ALA	0	-0.007	-0.007	10.389	-0.945	-0.945	0.000	0.000	0.000	0.000
12	A	53	THR	0	0.017	0.023	11.895	1.564	1.564	0.000	0.000	0.000	0.000
13	A	54	TYR	0	0.038	0.027	15.270	-0.616	-0.616	0.000	0.000	0.000	0.000
14	A	55	PRO	0	0.019	0.002	17.371	0.437	0.437	0.000	0.000	0.000	0.000
15	A	56	LYS	1	0.836	0.933	19.334	13.082	13.082	0.000	0.000	0.000	0.000
16	A	57	SER	0	-0.007	-0.009	19.265	0.875	0.875	0.000	0.000	0.000	0.000
17	A	58	GLY	0	0.044	0.019	20.747	0.124	0.124	0.000	0.000	0.000	0.000
18	A	59	THR	0	-0.018	-0.017	14.832	0.364	0.364	0.000	0.000	0.000	0.000
19	A	60	THR	0	-0.021	-0.026	16.644	-0.633	-0.633	0.000	0.000	0.000	0.000
20	A	61	TRP	0	-0.026	-0.012	18.672	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	62	MET	0	0.052	0.027	16.198	0.142	0.142	0.000	0.000	0.000	0.000
22	A	63	HIS	0	0.037	0.008	12.209	-0.766	-0.766	0.000	0.000	0.000	0.000
23	A	64	GLU	-1	-0.823	-0.925	15.752	-12.695	-12.695	0.000	0.000	0.000	0.000
24	A	65	ILE	0	-0.018	-0.020	18.806	0.176	0.176	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.002	-0.018	13.459	0.102	0.102	0.000	0.000	0.000	0.000
26	A	67	ASP	-1	-0.959	-0.967	15.418	-15.098	-15.098	0.000	0.000	0.000	0.000
27	A	68	MET	0	0.034	0.022	16.273	0.660	0.660	0.000	0.000	0.000	0.000
28	A	69	ILE	0	-0.024	-0.010	18.159	0.309	0.309	0.000	0.000	0.000	0.000
29	A	70	LEU	0	-0.059	-0.032	12.604	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	71	ASN	-1	-0.976	-0.955	16.980	-12.156	-12.156	0.000	0.000	0.000	0.000
32	A	113	LEU	0	0.048	0.040	7.487	-1.287	-1.287	0.000	0.000	0.000	0.000
34	A	115	LYS	1	0.920	0.968	6.649	19.563	19.563	0.000	0.000	0.000	0.000
35	A	116	THR	0	-0.024	-0.017	7.969	-0.863	-0.863	0.000	0.000	0.000	0.000
36	A	117	HIS	0	-0.018	-0.024	10.077	1.728	1.728	0.000	0.000	0.000	0.000
37	A	118	LEU	0	-0.014	0.014	7.373	0.969	0.969	0.000	0.000	0.000	0.000
38	A	119	PRO	0	0.037	0.033	11.459	0.637	0.637	0.000	0.000	0.000	0.000
39	A	120	SER	0	0.042	0.004	11.314	-1.728	-1.728	0.000	0.000	0.000	0.000
40	A	121	HIS	0	0.029	0.002	10.947	-1.687	-1.687	0.000	0.000	0.000	0.000
41	A	122	LEU	0	-0.034	-0.022	9.874	-0.282	-0.282	0.000	0.000	0.000	0.000
42	A	123	ILE	0	-0.014	0.017	5.778	-3.642	-3.642	0.000	0.000	0.000	0.000
48	A	129	LYS	1	0.928	0.960	8.541	27.730	27.730	0.000	0.000	0.000	0.000
49	A	130	GLU	0	-0.057	-0.064	6.037	2.136	2.136	0.000	0.000	0.000	0.000
50	A	131	ASN	0	-0.002	0.002	9.307	1.042	1.042	0.000	0.000	0.000	0.000
52	A	133	LYS	0	0.017	0.034	8.150	0.460	0.460	0.000	0.000	0.000	0.000
53	A	134	ILE	0	-0.037	-0.022	8.299	-1.185	-1.185	0.000	0.000	0.000	0.000
54	A	135	VAL	0	0.036	0.020	10.693	1.462	1.462	0.000	0.000	0.000	0.000
55	A	136	TYR	0	-0.063	-0.049	13.034	-0.452	-0.452	0.000	0.000	0.000	0.000
56	A	137	VAL	0	-0.004	-0.004	15.066	0.860	0.860	0.000	0.000	0.000	0.000
57	A	138	ALA	0	0.015	0.014	18.105	-0.294	-0.294	0.000	0.000	0.000	0.000
58	A	139	ARG	1	0.873	0.932	20.697	11.389	11.389	0.000	0.000	0.000	0.000
59	A	140	ASN	0	-0.037	-0.050	23.900	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	141	PRO	0	0.025	0.005	26.790	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	142	LYS	1	0.791	0.885	27.761	8.604	8.604	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.762	-0.876	28.827	-9.332	-9.332	0.000	0.000	0.000	0.000
63	A	144	CYS	0	-0.101	-0.018	23.490	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	145	LEU	0	0.055	0.033	26.433	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	146	VAL	0	0.030	0.013	28.621	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	147	SER	0	-0.083	-0.045	26.611	0.056	0.056	0.000	0.000	0.000	0.000
67	A	148	TYR	0	-0.038	-0.044	20.867	-0.204	-0.204	0.000	0.000	0.000	0.000
68	A	149	TYR	0	0.030	0.030	26.748	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	150	HIS	0	0.015	-0.007	30.154	0.003	0.003	0.000	0.000	0.000	0.000
70	A	151	PHE	0	0.002	-0.006	22.233	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	152	HIS	0	-0.043	-0.048	24.621	-0.336	-0.336	0.000	0.000	0.000	0.000
72	A	153	ARG	1	0.892	0.952	27.850	8.765	8.765	0.000	0.000	0.000	0.000
73	A	154	MET	0	-0.049	0.004	27.114	0.006	0.006	0.000	0.000	0.000	0.000
74	A	155	ALA	0	0.018	0.007	24.865	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	156	SER	0	-0.012	-0.027	26.967	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	157	PHE	0	-0.035	-0.013	20.737	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	158	MET	0	-0.087	-0.018	22.066	-0.811	-0.811	0.000	0.000	0.000	0.000
78	A	159	PRO	0	-0.035	-0.030	24.013	0.356	0.356	0.000	0.000	0.000	0.000
79	A	160	ASP	-1	-0.777	-0.892	27.264	-9.209	-9.209	0.000	0.000	0.000	0.000
80	A	161	PRO	0	-0.084	-0.043	30.143	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	162	GLN	0	-0.064	-0.036	31.499	0.152	0.152	0.000	0.000	0.000	0.000
82	A	163	ASN	0	0.014	0.022	35.286	0.235	0.235	0.000	0.000	0.000	0.000
83	A	164	LEU	0	-0.005	0.004	33.857	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	165	GLU	-1	-0.865	-0.950	35.057	-8.171	-8.171	0.000	0.000	0.000	0.000
85	A	166	GLU	-1	-0.860	-0.926	34.582	-8.592	-8.592	0.000	0.000	0.000	0.000
86	A	167	PHE	0	-0.031	-0.023	26.872	-0.340	-0.340	0.000	0.000	0.000	0.000
87	A	168	TYR	0	0.004	-0.005	30.721	-0.425	-0.425	0.000	0.000	0.000	0.000
88	A	169	GLU	-1	-0.827	-0.897	31.829	-9.813	-9.813	0.000	0.000	0.000	0.000
89	A	170	LYS	1	0.983	1.001	26.466	10.835	10.835	0.000	0.000	0.000	0.000
90	A	171	PHE	0	-0.010	-0.019	25.200	-0.469	-0.469	0.000	0.000	0.000	0.000
91	A	172	MET	0	-0.040	-0.014	27.148	-0.515	-0.515	0.000	0.000	0.000	0.000
92	A	173	SER	0	-0.026	-0.009	28.668	0.006	0.006	0.000	0.000	0.000	0.000
93	A	174	GLY	0	-0.020	-0.007	24.451	-0.284	-0.284	0.000	0.000	0.000	0.000
94	A	175	LYS	1	0.784	0.897	23.484	9.464	9.464	0.000	0.000	0.000	0.000
95	A	176	VAL	0	-0.013	-0.014	22.597	0.299	0.299	0.000	0.000	0.000	0.000
96	A	177	VAL	0	0.066	0.034	18.656	-0.632	-0.632	0.000	0.000	0.000	0.000
97	A	178	GLY	0	0.008	0.012	17.056	0.201	0.201	0.000	0.000	0.000	0.000
98	A	179	GLY	0	-0.008	0.015	18.142	-0.421	-0.421	0.000	0.000	0.000	0.000
99	A	180	SER	0	0.007	-0.025	20.413	0.630	0.630	0.000	0.000	0.000	0.000
100	A	181	TRP	0	0.042	0.018	20.698	-0.479	-0.479	0.000	0.000	0.000	0.000
101	A	182	PHE	0	0.046	0.011	21.661	-0.285	-0.285	0.000	0.000	0.000	0.000
102	A	183	ASP	-1	-0.843	-0.926	20.277	-13.270	-13.270	0.000	0.000	0.000	0.000
103	A	184	HIS	0	-0.026	0.002	14.590	0.087	0.087	0.000	0.000	0.000	0.000
104	A	185	VAL	0	0.018	0.012	17.784	-0.442	-0.442	0.000	0.000	0.000	0.000
105	A	186	LYS	1	0.878	0.952	20.187	12.112	12.112	0.000	0.000	0.000	0.000
106	A	187	GLY	0	0.027	0.023	17.544	0.026	0.026	0.000	0.000	0.000	0.000
107	A	188	TRP	0	-0.008	-0.029	9.346	-0.771	-0.771	0.000	0.000	0.000	0.000
108	A	189	TRP	0	-0.038	-0.017	16.292	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	190	ALA	0	-0.011	-0.014	19.115	0.156	0.156	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.012	-0.002	14.019	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	192	LYS	1	0.906	0.954	15.858	12.558	12.558	0.000	0.000	0.000	0.000
112	A	193	ASP	-1	-0.965	-0.963	17.217	-12.470	-12.470	0.000	0.000	0.000	0.000
113	A	194	MET	0	-0.056	-0.022	16.187	0.413	0.413	0.000	0.000	0.000	0.000
114	A	195	HIS	0	-0.010	-0.006	12.171	-0.883	-0.883	0.000	0.000	0.000	0.000
115	A	196	ARG	0	-0.056	-0.029	12.466	0.506	0.506	0.000	0.000	0.000	0.000
116	A	197	ILE	0	-0.039	-0.025	12.469	-0.953	-0.953	0.000	0.000	0.000	0.000
117	A	198	LEU	0	0.004	0.021	14.332	1.022	1.022	0.000	0.000	0.000	0.000
118	A	199	TYR	0	-0.049	-0.044	16.402	-0.260	-0.260	0.000	0.000	0.000	0.000
119	A	200	LEU	0	-0.012	0.001	18.493	0.700	0.700	0.000	0.000	0.000	0.000
120	A	201	PHE	0	0.029	0.009	20.680	-0.350	-0.350	0.000	0.000	0.000	0.000
121	A	202	TYR	0	0.014	0.001	23.282	0.375	0.375	0.000	0.000	0.000	0.000
122	A	203	GLU	-1	-0.777	-0.905	24.288	-10.570	-10.570	0.000	0.000	0.000	0.000
123	A	204	ASP	-1	-0.865	-0.915	25.589	-9.769	-9.769	0.000	0.000	0.000	0.000
124	A	205	ILE	0	0.007	-0.002	21.227	0.269	0.269	0.000	0.000	0.000	0.000
125	A	206	LYS	1	0.880	0.945	25.771	9.506	9.506	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.816	0.920	28.827	9.574	9.574	0.000	0.000	0.000	0.000
127	A	208	ASP	-1	-0.857	-0.943	29.456	-8.754	-8.754	0.000	0.000	0.000	0.000
128	A	209	PRO	0	0.030	0.014	26.885	-0.259	-0.259	0.000	0.000	0.000	0.000
129	A	210	LYS	1	0.849	0.924	26.585	8.719	8.719	0.000	0.000	0.000	0.000
130	A	211	ARG	1	0.941	0.977	27.082	8.987	8.987	0.000	0.000	0.000	0.000
131	A	212	GLU	-1	-0.819	-0.911	23.550	-11.226	-11.226	0.000	0.000	0.000	0.000
132	A	213	ILE	0	0.026	0.014	22.626	-0.535	-0.535	0.000	0.000	0.000	0.000
133	A	214	GLU	-1	-0.824	-0.908	23.028	-10.047	-10.047	0.000	0.000	0.000	0.000
134	A	215	LYS	1	0.710	0.839	21.928	10.949	10.949	0.000	0.000	0.000	0.000
135	A	216	ILE	0	-0.002	-0.007	17.554	-0.406	-0.406	0.000	0.000	0.000	0.000
136	A	217	LEU	0	0.023	0.021	19.144	-0.494	-0.494	0.000	0.000	0.000	0.000
137	A	218	LYS	1	0.961	0.978	21.001	10.380	10.380	0.000	0.000	0.000	0.000
138	A	219	PHE	0	-0.057	-0.032	13.702	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	220	LEU	0	-0.005	-0.008	14.322	-0.722	-0.722	0.000	0.000	0.000	0.000
140	A	221	GLU	-1	-0.889	-0.931	17.281	-13.962	-13.962	0.000	0.000	0.000	0.000
141	A	222	LYS	0	-0.045	-0.010	18.594	0.339	0.339	0.000	0.000	0.000	0.000
142	A	223	ASP	-1	-0.951	-0.975	21.367	-9.666	-9.666	0.000	0.000	0.000	0.000
143	A	224	ILE	0	0.016	-0.005	22.515	-0.155	-0.155	0.000	0.000	0.000	0.000
144	A	225	SER	0	0.030	0.025	26.133	0.190	0.190	0.000	0.000	0.000	0.000
145	A	226	GLU	-1	-0.788	-0.906	29.150	-8.853	-8.853	0.000	0.000	0.000	0.000
146	A	227	GLU	-1	-0.971	-0.978	31.528	-8.266	-8.266	0.000	0.000	0.000	0.000
147	A	228	ILE	0	0.042	0.019	25.434	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	229	LEU	0	0.019	0.012	26.079	-0.211	-0.211	0.000	0.000	0.000	0.000
149	A	230	ASN	0	-0.021	-0.021	27.743	-0.126	-0.126	0.000	0.000	0.000	0.000
150	A	231	LYS	1	0.841	0.915	25.254	10.286	10.286	0.000	0.000	0.000	0.000
151	A	232	ILE	0	0.029	0.018	22.290	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	233	ILE	0	-0.009	0.019	25.739	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	234	TYR	0	-0.008	-0.004	27.843	0.017	0.017	0.000	0.000	0.000	0.000
154	A	235	HIS	0	-0.045	-0.020	23.525	0.359	0.359	0.000	0.000	0.000	0.000
155	A	236	THR	0	-0.024	-0.031	22.282	-0.147	-0.147	0.000	0.000	0.000	0.000
156	A	237	SER	0	0.000	-0.003	25.078	0.001	0.001	0.000	0.000	0.000	0.000
157	A	238	PHE	0	-0.013	-0.021	27.518	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	239	ASP	-1	-0.882	-0.949	28.733	-8.680	-8.680	0.000	0.000	0.000	0.000
159	A	240	VAL	0	-0.004	0.010	27.976	0.073	0.073	0.000	0.000	0.000	0.000
160	A	241	MET	0	-0.010	0.000	21.290	-0.184	-0.184	0.000	0.000	0.000	0.000
161	A	242	LYS	1	0.859	0.939	26.544	8.893	8.893	0.000	0.000	0.000	0.000
162	A	243	GLN	0	-0.019	-0.013	29.006	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	244	ASN	0	0.065	0.055	23.728	0.147	0.147	0.000	0.000	0.000	0.000
164	A	245	PRO	0	0.012	-0.005	26.088	-0.313	-0.313	0.000	0.000	0.000	0.000
165	A	246	MET	0	-0.012	0.002	21.096	-0.143	-0.143	0.000	0.000	0.000	0.000
166	A	247	THR	0	-0.013	-0.011	20.333	-0.462	-0.462	0.000	0.000	0.000	0.000
167	A	248	ASN	0	0.010	0.017	22.430	-0.496	-0.496	0.000	0.000	0.000	0.000
168	A	249	TYR	0	-0.029	-0.028	18.585	-0.133	-0.133	0.000	0.000	0.000	0.000
169	A	250	THR	0	-0.040	-0.037	24.290	0.178	0.178	0.000	0.000	0.000	0.000
170	A	251	THR	0	-0.007	0.005	23.216	0.233	0.233	0.000	0.000	0.000	0.000
171	A	252	LEU	0	-0.012	-0.015	21.585	-0.478	-0.478	0.000	0.000	0.000	0.000
172	A	253	PRO	0	0.001	0.013	25.514	0.379	0.379	0.000	0.000	0.000	0.000
173	A	254	THR	0	0.045	0.012	28.216	-0.227	-0.227	0.000	0.000	0.000	0.000
174	A	255	SER	0	0.015	0.001	30.113	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	256	ILE	0	-0.039	-0.001	23.422	-0.189	-0.189	0.000	0.000	0.000	0.000
176	A	257	MET	0	0.002	-0.014	21.911	-0.339	-0.339	0.000	0.000	0.000	0.000
177	A	258	ASP	-1	-0.790	-0.882	27.543	-8.691	-8.691	0.000	0.000	0.000	0.000
178	A	259	HIS	0	-0.040	-0.043	26.881	0.279	0.279	0.000	0.000	0.000	0.000
179	A	260	SER	0	-0.049	-0.013	31.684	0.210	0.210	0.000	0.000	0.000	0.000
180	A	261	ILE	0	-0.040	-0.002	33.240	0.189	0.189	0.000	0.000	0.000	0.000
181	A	262	SER	0	0.025	-0.015	30.759	0.150	0.150	0.000	0.000	0.000	0.000
182	A	263	PRO	0	-0.015	0.006	30.572	-0.271	-0.271	0.000	0.000	0.000	0.000
183	A	264	PHE	0	0.019	0.006	20.863	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	265	MET	0	-0.035	0.002	23.409	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	266	ARG	1	0.817	0.904	27.967	9.761	9.761	0.000	0.000	0.000	0.000
186	A	267	LYS	1	0.917	0.918	30.584	8.586	8.586	0.000	0.000	0.000	0.000
187	A	268	GLY	0	0.012	0.025	28.648	0.124	0.124	0.000	0.000	0.000	0.000
188	A	269	MET	0	-0.024	-0.021	29.699	0.041	0.041	0.000	0.000	0.000	0.000
189	A	270	PRO	0	0.001	0.008	29.276	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	271	GLY	0	0.010	0.000	31.485	0.260	0.260	0.000	0.000	0.000	0.000
191	A	272	ASP	-1	-0.823	-0.874	32.728	-8.525	-8.525	0.000	0.000	0.000	0.000
192	A	273	TRP	0	0.007	-0.031	32.827	0.235	0.235	0.000	0.000	0.000	0.000
193	A	274	LYS	1	0.859	0.921	34.699	7.874	7.874	0.000	0.000	0.000	0.000
194	A	275	ASN	0	-0.085	-0.035	37.269	0.371	0.371	0.000	0.000	0.000	0.000
195	A	276	TYR	0	-0.038	-0.028	35.507	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	277	PHE	0	0.009	0.007	33.031	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	278	THR	0	0.038	0.028	38.543	0.190	0.190	0.000	0.000	0.000	0.000
198	A	279	VAL	0	0.022	-0.004	41.059	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	280	ALA	0	0.063	0.036	42.351	-0.096	-0.096	0.000	0.000	0.000	0.000
200	A	281	GLN	0	0.072	0.030	36.562	0.003	0.003	0.000	0.000	0.000	0.000
201	A	282	ASN	0	0.005	0.011	37.436	-0.433	-0.433	0.000	0.000	0.000	0.000
202	A	283	GLU	-1	-0.937	-0.965	38.382	-7.085	-7.085	0.000	0.000	0.000	0.000
203	A	284	GLU	-1	-0.952	-0.982	37.994	-8.159	-8.159	0.000	0.000	0.000	0.000
204	A	285	PHE	0	0.038	0.003	30.247	-0.242	-0.242	0.000	0.000	0.000	0.000
205	A	286	ASP	-1	-0.818	-0.896	34.757	-8.649	-8.649	0.000	0.000	0.000	0.000
206	A	287	LYS	1	0.829	0.922	36.160	8.132	8.132	0.000	0.000	0.000	0.000
207	A	288	ASP	-1	-0.797	-0.896	33.314	-8.741	-8.741	0.000	0.000	0.000	0.000
208	A	289	TYR	0	0.007	-0.008	28.693	-0.340	-0.340	0.000	0.000	0.000	0.000
209	A	290	GLN	0	0.014	-0.001	31.645	-0.155	-0.155	0.000	0.000	0.000	0.000
210	A	291	LYS	1	0.829	0.911	33.230	8.689	8.689	0.000	0.000	0.000	0.000
211	A	292	LYS	0	-0.003	0.010	28.466	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	293	MET	0	-0.019	-0.007	27.146	-0.674	-0.674	0.000	0.000	0.000	0.000
213	A	294	ALA	0	0.008	0.011	28.877	-0.155	-0.155	0.000	0.000	0.000	0.000
214	A	295	GLY	0	-0.002	0.017	27.952	0.119	0.119	0.000	0.000	0.000	0.000
215	A	296	SER	0	-0.025	-0.036	24.850	-0.716	-0.716	0.000	0.000	0.000	0.000
216	A	297	THR	0	0.007	0.017	26.445	0.185	0.185	0.000	0.000	0.000	0.000
217	A	298	LEU	0	-0.020	0.004	23.747	0.028	0.028	0.000	0.000	0.000	0.000
218	A	299	THR	0	-0.038	-0.017	27.165	0.369	0.369	0.000	0.000	0.000	0.000
219	A	300	PHE	0	0.074	0.016	23.971	-0.319	-0.319	0.000	0.000	0.000	0.000
220	A	301	ARG	1	0.818	0.910	29.269	8.582	8.582	0.000	0.000	0.000	0.000
221	A	302	THR	0	0.003	-0.006	30.310	-0.248	-0.248	0.000	0.000	0.000	0.000
222	A	303	GLU	-1	-0.750	-0.858	32.657	-7.639	-7.639	0.000	0.000	0.000	0.000
223	A	304	ILE	-1	-0.888	-0.927	31.467	-8.270	-8.270	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:PHE)