FMO DATABASE

FMODB ID: 978J2

Calculation Name: 3L2B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: bis(adenosine)-5'-tetraphosphate

Ligand 3-letter code: B4P

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3L2B

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XIQ9

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2588768.155879
FMO2-HF: Nuclear repulsion	2498425.378577
FMO2-HF: Total energy	-90342.777302
FMO2-MP2: Total energy	-90604.091446

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:65:MET)

Summations of interaction energy for fragment #1(A:65:MET)

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.
-115.176	-111.487	0.568	-1.481	-2.775	-0.008

Interaction energy analysis for fragmet #1(A:65:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.909

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	67	LYS	1	0.886	0.950	2.932	41.608	45.223	0.569	-1.473	-2.710	-0.008
4	A	68	LEU	0	0.013	0.019	4.921	1.490	1.564	-0.001	-0.008	-0.065	0.000
5	A	69	LYS	1	0.818	0.913	8.546	29.068	29.068	0.000	0.000	0.000	0.000
6	A	70	VAL	0	0.042	0.019	11.456	0.776	0.776	0.000	0.000	0.000	0.000
7	A	71	GLU	-1	-0.889	-0.961	13.680	-21.092	-21.092	0.000	0.000	0.000	0.000
8	A	72	ASP	-1	-0.908	-0.935	10.942	-26.089	-26.089	0.000	0.000	0.000	0.000
9	A	73	LEU	0	-0.082	-0.040	13.437	0.167	0.167	0.000	0.000	0.000	0.000
10	A	74	GLU	-1	-0.949	-0.970	16.446	-13.677	-13.677	0.000	0.000	0.000	0.000
11	A	75	MET	0	-0.034	-0.015	19.010	0.192	0.192	0.000	0.000	0.000	0.000
12	A	76	ASP	-1	-0.885	-0.936	22.232	-11.296	-11.296	0.000	0.000	0.000	0.000
13	A	77	LYS	1	0.908	0.950	23.304	12.928	12.928	0.000	0.000	0.000	0.000
14	A	78	ILE	0	-0.027	-0.014	27.824	0.448	0.448	0.000	0.000	0.000	0.000
15	A	79	ALA	0	-0.012	-0.003	30.062	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	80	PRO	0	0.003	0.002	30.993	0.203	0.203	0.000	0.000	0.000	0.000
17	A	81	LEU	0	-0.039	-0.019	33.407	0.246	0.246	0.000	0.000	0.000	0.000
18	A	82	ALA	0	0.065	0.043	36.311	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	83	PRO	0	-0.012	-0.014	37.770	0.079	0.079	0.000	0.000	0.000	0.000
20	A	84	GLU	-1	-0.828	-0.932	39.616	-7.578	-7.578	0.000	0.000	0.000	0.000
21	A	85	VAL	0	-0.008	0.009	41.171	0.216	0.216	0.000	0.000	0.000	0.000
22	A	86	SER	0	0.058	0.031	43.475	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	87	LEU	0	0.031	0.009	42.670	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	88	LYS	1	0.819	0.911	44.303	6.203	6.203	0.000	0.000	0.000	0.000
25	A	89	MET	0	-0.048	-0.018	44.497	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	90	ALA	0	0.037	0.016	40.213	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	91	TRP	0	0.008	-0.006	40.136	-0.207	-0.207	0.000	0.000	0.000	0.000
28	A	92	ASN	0	-0.013	-0.002	41.866	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	93	ILE	0	0.046	0.031	37.798	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	94	MET	0	-0.040	-0.017	36.234	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	95	ARG	1	0.820	0.916	37.716	6.920	6.920	0.000	0.000	0.000	0.000
32	A	96	ASP	-1	-0.872	-0.934	39.813	-7.299	-7.299	0.000	0.000	0.000	0.000
33	A	97	LYS	1	0.889	0.947	35.170	8.451	8.451	0.000	0.000	0.000	0.000
34	A	98	ASN	0	-0.042	-0.017	34.364	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	99	LEU	0	-0.010	0.007	31.841	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	100	LYS	1	0.894	0.926	29.955	9.900	9.900	0.000	0.000	0.000	0.000
37	A	101	SER	0	-0.034	-0.045	30.551	0.149	0.149	0.000	0.000	0.000	0.000
38	A	102	ILE	0	0.018	0.014	32.362	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	103	PRO	0	0.021	0.019	29.472	0.145	0.145	0.000	0.000	0.000	0.000
40	A	104	VAL	0	-0.003	-0.001	31.837	0.242	0.242	0.000	0.000	0.000	0.000
41	A	105	ALA	0	0.032	0.008	31.805	-0.316	-0.316	0.000	0.000	0.000	0.000
42	A	106	ASP	-1	-0.776	-0.891	33.422	-9.281	-9.281	0.000	0.000	0.000	0.000
43	A	107	GLY	0	-0.002	-0.006	34.951	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	108	ASN	0	-0.078	-0.032	32.379	0.104	0.104	0.000	0.000	0.000	0.000
45	A	109	ASN	0	-0.039	-0.024	29.199	-0.185	-0.185	0.000	0.000	0.000	0.000
46	A	110	HIS	0	-0.004	-0.001	29.061	-0.569	-0.569	0.000	0.000	0.000	0.000
47	A	111	LEU	0	-0.017	-0.011	26.719	0.348	0.348	0.000	0.000	0.000	0.000
48	A	112	LEU	0	-0.036	-0.016	29.773	0.024	0.024	0.000	0.000	0.000	0.000
49	A	113	GLY	0	0.050	0.006	31.979	0.115	0.115	0.000	0.000	0.000	0.000
50	A	114	MET	0	-0.051	-0.009	28.206	-0.145	-0.145	0.000	0.000	0.000	0.000
51	A	115	LEU	0	0.019	0.028	32.883	0.208	0.208	0.000	0.000	0.000	0.000
52	A	116	SER	0	0.047	0.001	34.330	-0.174	-0.174	0.000	0.000	0.000	0.000
53	A	117	THR	0	0.042	0.011	36.220	0.142	0.142	0.000	0.000	0.000	0.000
54	A	118	SER	0	-0.035	0.001	36.377	0.224	0.224	0.000	0.000	0.000	0.000
55	A	119	ASN	0	0.061	0.042	36.469	0.040	0.040	0.000	0.000	0.000	0.000
56	A	120	ILE	0	0.038	0.024	39.755	0.196	0.196	0.000	0.000	0.000	0.000
57	A	121	THR	0	-0.042	-0.040	42.047	0.228	0.228	0.000	0.000	0.000	0.000
58	A	122	ALA	0	-0.029	-0.024	41.928	0.171	0.171	0.000	0.000	0.000	0.000
59	A	123	THR	0	-0.004	-0.010	43.292	0.115	0.115	0.000	0.000	0.000	0.000
60	A	124	TYR	0	-0.062	-0.026	45.760	0.179	0.179	0.000	0.000	0.000	0.000
61	A	125	MET	0	-0.053	-0.032	46.823	0.175	0.175	0.000	0.000	0.000	0.000
62	A	126	ASP	-1	-0.883	-0.933	48.051	-6.234	-6.234	0.000	0.000	0.000	0.000
63	A	127	ILE	0	-0.030	-0.018	49.749	0.045	0.045	0.000	0.000	0.000	0.000
64	A	128	TRP	0	-0.047	-0.019	51.608	0.203	0.203	0.000	0.000	0.000	0.000
65	A	129	ASP	-1	-0.799	-0.876	51.264	-6.058	-6.058	0.000	0.000	0.000	0.000
66	A	130	SER	0	0.025	-0.004	53.211	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	131	ASN	0	-0.053	-0.030	54.226	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	132	ILE	0	0.037	0.020	49.311	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	133	LEU	0	0.004	0.025	50.306	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	134	ALA	0	-0.005	0.014	51.682	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	135	LYS	1	0.785	0.868	48.301	6.094	6.094	0.000	0.000	0.000	0.000
72	A	136	SER	0	-0.025	-0.024	46.420	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	137	ALA	0	-0.014	-0.009	46.957	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	138	THR	0	-0.018	-0.015	48.861	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	139	SER	0	0.051	0.021	48.910	0.154	0.154	0.000	0.000	0.000	0.000
76	A	140	LEU	0	0.028	0.001	50.857	0.049	0.049	0.000	0.000	0.000	0.000
77	A	141	ASP	-1	-0.883	-0.942	50.559	-6.161	-6.161	0.000	0.000	0.000	0.000
78	A	142	ASN	0	-0.053	-0.026	46.514	0.024	0.024	0.000	0.000	0.000	0.000
79	A	143	ILE	0	-0.018	-0.005	50.668	0.032	0.032	0.000	0.000	0.000	0.000
80	A	144	LEU	0	0.002	0.012	54.093	0.088	0.088	0.000	0.000	0.000	0.000
81	A	145	ASP	-1	-0.778	-0.897	50.082	-6.325	-6.325	0.000	0.000	0.000	0.000
82	A	146	THR	0	-0.082	-0.050	50.980	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	147	LEU	0	-0.066	-0.029	52.825	0.070	0.070	0.000	0.000	0.000	0.000
84	A	148	SER	0	-0.040	-0.011	55.444	0.120	0.120	0.000	0.000	0.000	0.000
85	A	149	ALA	0	-0.029	-0.015	57.098	0.109	0.109	0.000	0.000	0.000	0.000
86	A	150	GLU	-1	-0.876	-0.925	58.781	-5.419	-5.419	0.000	0.000	0.000	0.000
87	A	151	ALA	0	0.017	0.009	60.203	0.048	0.048	0.000	0.000	0.000	0.000
88	A	152	GLN	0	-0.071	-0.040	62.183	0.078	0.078	0.000	0.000	0.000	0.000
89	A	153	ASN	0	-0.039	-0.037	64.591	0.075	0.075	0.000	0.000	0.000	0.000
90	A	154	ILE	0	0.028	0.021	58.654	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	155	ASN	0	-0.080	-0.035	61.042	0.011	0.011	0.000	0.000	0.000	0.000
92	A	156	GLU	-1	-0.845	-0.946	58.584	-5.567	-5.567	0.000	0.000	0.000	0.000
93	A	157	GLU	-1	-0.966	-0.967	57.330	-5.621	-5.621	0.000	0.000	0.000	0.000
94	A	158	ARG	1	0.797	0.912	57.202	5.374	5.374	0.000	0.000	0.000	0.000
95	A	159	LYS	0	0.047	0.024	50.479	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	160	VAL	0	0.021	0.021	51.464	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	161	PHE	0	0.044	0.003	54.139	0.165	0.165	0.000	0.000	0.000	0.000
98	A	162	PRO	0	-0.030	-0.022	55.673	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	163	GLY	0	0.041	0.035	56.878	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	164	LYS	1	0.785	0.868	57.430	4.944	4.944	0.000	0.000	0.000	0.000
101	A	165	VAL	0	0.026	0.018	56.664	0.068	0.068	0.000	0.000	0.000	0.000
102	A	166	VAL	0	-0.036	-0.020	59.660	0.034	0.034	0.000	0.000	0.000	0.000
103	A	167	VAL	0	0.006	0.008	63.187	0.004	0.004	0.000	0.000	0.000	0.000
104	A	168	ALA	0	0.000	-0.003	65.365	0.055	0.055	0.000	0.000	0.000	0.000
105	A	169	ALA	0	-0.041	-0.030	68.804	0.048	0.048	0.000	0.000	0.000	0.000
106	A	170	MET	0	-0.043	0.004	68.429	0.063	0.063	0.000	0.000	0.000	0.000
107	A	171	GLN	0	-0.061	-0.043	73.680	0.014	0.014	0.000	0.000	0.000	0.000
108	A	172	ALA	0	0.051	0.021	75.688	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.844	-0.936	76.250	-4.096	-4.096	0.000	0.000	0.000	0.000
110	A	174	SER	0	0.038	0.016	75.128	0.013	0.013	0.000	0.000	0.000	0.000
111	A	175	LEU	0	-0.048	-0.010	70.907	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	176	LYS	1	0.864	0.921	70.967	4.172	4.172	0.000	0.000	0.000	0.000
113	A	177	GLU	-1	-0.946	-0.961	72.165	-4.305	-4.305	0.000	0.000	0.000	0.000
114	A	178	PHE	0	-0.033	-0.018	68.048	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	179	ILE	0	-0.056	-0.027	65.995	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	180	SER	0	0.007	0.000	64.855	0.098	0.098	0.000	0.000	0.000	0.000
117	A	181	GLU	-1	-0.912	-0.952	64.937	-4.893	-4.893	0.000	0.000	0.000	0.000
118	A	182	GLY	0	-0.005	-0.016	61.783	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	183	ASP	-1	-0.785	-0.857	60.600	-5.235	-5.235	0.000	0.000	0.000	0.000
120	A	184	ILE	0	-0.015	-0.004	57.526	0.009	0.009	0.000	0.000	0.000	0.000
121	A	185	ALA	0	0.009	0.008	61.122	0.008	0.008	0.000	0.000	0.000	0.000
122	A	186	ILE	0	-0.001	0.005	59.803	0.018	0.018	0.000	0.000	0.000	0.000
123	A	187	ALA	0	0.045	0.014	64.238	0.070	0.070	0.000	0.000	0.000	0.000
124	A	188	GLY	0	0.030	0.025	67.678	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	189	ASP	-1	-0.872	-0.959	70.343	-4.398	-4.398	0.000	0.000	0.000	0.000
126	A	190	ARG	1	0.847	0.925	73.032	4.216	4.216	0.000	0.000	0.000	0.000
127	A	191	ALA	0	0.076	0.033	74.402	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	192	GLU	-1	-0.872	-0.926	75.528	-4.077	-4.077	0.000	0.000	0.000	0.000
129	A	193	ILE	0	-0.010	-0.006	71.384	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	194	GLN	0	0.006	-0.017	70.495	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	195	ALA	0	0.018	0.007	71.681	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	196	GLU	-1	-0.819	-0.897	73.423	-4.323	-4.323	0.000	0.000	0.000	0.000
133	A	197	LEU	0	-0.022	-0.020	68.005	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	198	ILE	0	-0.019	-0.007	69.067	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	199	GLU	-1	-0.976	-0.977	70.521	-4.255	-4.255	0.000	0.000	0.000	0.000
136	A	200	LEU	0	-0.049	-0.032	69.656	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	201	LYS	1	0.884	0.953	66.942	4.514	4.514	0.000	0.000	0.000	0.000
138	A	202	VAL	0	0.017	0.015	64.389	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	203	SER	0	-0.083	-0.054	59.901	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	204	LEU	0	-0.020	-0.015	57.855	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	205	LEU	0	-0.024	0.003	61.660	0.031	0.031	0.000	0.000	0.000	0.000
142	A	206	ILE	0	0.025	0.002	59.224	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	207	VAL	0	-0.002	0.003	63.438	0.048	0.048	0.000	0.000	0.000	0.000
144	A	208	THR	0	-0.020	-0.027	63.845	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	209	GLY	0	-0.012	-0.010	65.369	0.093	0.093	0.000	0.000	0.000	0.000
146	A	210	GLY	0	-0.009	-0.012	65.880	0.060	0.060	0.000	0.000	0.000	0.000
147	A	211	HIS	1	0.778	0.899	66.992	4.599	4.599	0.000	0.000	0.000	0.000
148	A	212	THR	0	0.037	0.016	68.182	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	213	PRO	0	0.024	0.030	68.517	0.082	0.082	0.000	0.000	0.000	0.000
150	A	214	SER	0	0.036	0.012	71.557	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	215	LYS	1	0.988	0.974	73.687	4.218	4.218	0.000	0.000	0.000	0.000
152	A	216	GLU	-1	-0.960	-0.969	74.775	-4.141	-4.141	0.000	0.000	0.000	0.000
153	A	217	ILE	0	0.027	0.017	71.132	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	218	ILE	0	0.012	0.012	69.182	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	219	GLU	-1	-0.924	-0.967	70.729	-4.468	-4.468	0.000	0.000	0.000	0.000
156	A	220	LEU	0	-0.044	-0.016	72.921	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	221	ALA	0	0.033	0.017	67.870	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	222	LYS	1	0.942	0.979	68.353	4.617	4.617	0.000	0.000	0.000	0.000
159	A	223	LYS	1	0.914	0.964	69.235	4.231	4.231	0.000	0.000	0.000	0.000
160	A	224	ASN	0	-0.082	-0.052	69.956	0.021	0.021	0.000	0.000	0.000	0.000
161	A	225	ASN	0	-0.028	0.002	64.855	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	226	ILE	0	0.002	0.018	64.632	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	227	THR	0	0.047	0.028	59.440	0.048	0.048	0.000	0.000	0.000	0.000
164	A	228	VAL	0	-0.035	-0.016	62.797	0.028	0.028	0.000	0.000	0.000	0.000
165	A	229	ILE	0	0.040	0.020	58.940	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	230	THR	0	0.007	-0.011	62.853	0.090	0.090	0.000	0.000	0.000	0.000
167	A	231	THR	0	-0.029	-0.024	59.867	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	232	PRO	0	0.002	0.001	60.686	0.110	0.110	0.000	0.000	0.000	0.000
169	A	233	HIS	0	-0.004	0.005	57.127	0.136	0.136	0.000	0.000	0.000	0.000
170	A	234	ASP	-1	-0.768	-0.887	62.183	-4.984	-4.984	0.000	0.000	0.000	0.000
171	A	235	SER	0	0.049	0.016	62.627	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	236	PHE	0	0.016	0.021	59.366	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	237	THR	0	-0.043	-0.039	57.972	-0.130	-0.130	0.000	0.000	0.000	0.000
174	A	238	ALA	0	0.020	0.002	57.855	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	239	SER	0	0.002	-0.025	57.608	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	240	ARG	1	0.872	0.953	54.642	5.553	5.553	0.000	0.000	0.000	0.000
177	A	241	LEU	0	-0.021	-0.005	53.295	-0.120	-0.120	0.000	0.000	0.000	0.000
178	A	242	ILE	0	0.040	0.027	52.646	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	243	VAL	0	0.048	0.037	50.348	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	244	GLN	0	-0.050	-0.034	48.209	-0.183	-0.183	0.000	0.000	0.000	0.000
181	A	245	SER	0	-0.034	-0.035	48.066	-0.115	-0.115	0.000	0.000	0.000	0.000
182	A	246	LEU	0	0.010	0.006	46.487	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	247	PRO	0	0.014	0.024	43.629	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	248	VAL	0	-0.020	-0.022	39.155	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	249	ASP	-1	-0.826	-0.927	38.899	-7.795	-7.795	0.000	0.000	0.000	0.000
186	A	250	TYR	0	0.027	0.019	39.815	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	251	VAL	0	-0.028	-0.017	40.776	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	252	MET	0	-0.101	-0.009	35.630	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	253	THR	0	0.005	0.006	32.359	0.207	0.207	0.000	0.000	0.000	0.000
190	A	254	LYS	1	0.847	0.919	33.490	8.032	8.032	0.000	0.000	0.000	0.000
191	A	255	ASP	-1	-0.862	-0.935	31.822	-9.287	-9.287	0.000	0.000	0.000	0.000
192	A	256	ASN	0	-0.091	-0.063	29.282	0.262	0.262	0.000	0.000	0.000	0.000
193	A	257	LEU	0	0.011	0.027	27.911	-0.174	-0.174	0.000	0.000	0.000	0.000
194	A	258	VAL	0	-0.030	-0.012	22.586	-0.235	-0.235	0.000	0.000	0.000	0.000
195	A	259	ALA	0	0.002	-0.006	23.587	0.117	0.117	0.000	0.000	0.000	0.000
196	A	260	VAL	0	-0.035	-0.011	18.211	-0.332	-0.332	0.000	0.000	0.000	0.000
197	A	261	SER	0	0.023	0.010	17.007	1.092	1.092	0.000	0.000	0.000	0.000
198	A	262	THR	0	-0.017	-0.010	16.912	-0.604	-0.604	0.000	0.000	0.000	0.000
199	A	263	ASP	-1	-0.891	-0.951	13.364	-20.906	-20.906	0.000	0.000	0.000	0.000
200	A	264	ASP	-1	-0.807	-0.882	12.225	-20.151	-20.151	0.000	0.000	0.000	0.000
201	A	265	LEU	0	-0.039	-0.039	7.318	-1.994	-1.994	0.000	0.000	0.000	0.000
202	A	266	VAL	0	0.001	-0.011	10.062	1.593	1.593	0.000	0.000	0.000	0.000
203	A	267	GLU	-1	-0.971	-0.997	6.032	-32.959	-32.959	0.000	0.000	0.000	0.000
204	A	268	ASP	-1	-0.820	-0.921	9.740	-23.682	-23.682	0.000	0.000	0.000	0.000
205	A	269	VAL	0	0.024	0.019	12.599	1.698	1.698	0.000	0.000	0.000	0.000
206	A	270	LYS	1	0.928	0.970	11.599	20.351	20.351	0.000	0.000	0.000	0.000
207	A	271	VAL	0	-0.034	-0.008	13.149	1.072	1.072	0.000	0.000	0.000	0.000
208	A	272	THR	0	0.059	0.021	15.871	1.098	1.098	0.000	0.000	0.000	0.000
209	A	273	MET	0	0.011	0.040	17.901	0.911	0.911	0.000	0.000	0.000	0.000
210	A	274	SER	0	-0.137	-0.062	18.166	1.082	1.082	0.000	0.000	0.000	0.000
211	A	275	GLU	-1	-0.949	-0.978	19.562	-13.537	-13.537	0.000	0.000	0.000	0.000
212	A	276	THR	0	0.001	-0.005	22.162	0.604	0.604	0.000	0.000	0.000	0.000
213	A	277	ARG	1	0.854	0.931	23.364	11.487	11.487	0.000	0.000	0.000	0.000
214	A	278	TYR	0	0.053	0.043	24.947	0.508	0.508	0.000	0.000	0.000	0.000
215	A	279	SER	0	0.011	-0.012	24.703	-0.151	-0.151	0.000	0.000	0.000	0.000
216	A	280	ASN	0	-0.034	-0.011	24.632	-0.321	-0.321	0.000	0.000	0.000	0.000
217	A	281	TYR	0	0.000	-0.003	21.976	0.292	0.292	0.000	0.000	0.000	0.000
218	A	282	PRO	0	-0.017	0.001	23.768	-0.159	-0.159	0.000	0.000	0.000	0.000
219	A	283	VAL	0	0.015	-0.001	20.283	-0.373	-0.373	0.000	0.000	0.000	0.000
220	A	284	ILE	0	0.003	-0.005	21.653	0.729	0.729	0.000	0.000	0.000	0.000
221	A	285	ASP	-1	-0.742	-0.889	20.544	-14.081	-14.081	0.000	0.000	0.000	0.000
222	A	286	GLU	-1	-0.822	-0.907	18.024	-15.390	-15.390	0.000	0.000	0.000	0.000
223	A	287	ASN	0	-0.169	-0.095	19.871	0.465	0.465	0.000	0.000	0.000	0.000
224	A	288	ASN	0	-0.014	-0.014	22.979	0.400	0.400	0.000	0.000	0.000	0.000
225	A	289	LYS	1	0.837	0.929	24.362	13.609	13.609	0.000	0.000	0.000	0.000
226	A	290	VAL	0	-0.031	-0.012	25.155	-0.530	-0.530	0.000	0.000	0.000	0.000
227	A	291	VAL	0	-0.011	-0.009	22.077	0.279	0.279	0.000	0.000	0.000	0.000
228	A	292	GLY	0	-0.030	-0.019	25.136	0.084	0.084	0.000	0.000	0.000	0.000
229	A	293	SER	0	-0.074	-0.019	24.882	0.109	0.109	0.000	0.000	0.000	0.000
230	A	294	ILE	0	0.036	0.017	17.852	-0.218	-0.218	0.000	0.000	0.000	0.000
231	A	295	ALA	0	0.031	0.017	22.182	0.235	0.235	0.000	0.000	0.000	0.000
232	A	296	ARG	1	0.867	0.917	20.717	12.049	12.049	0.000	0.000	0.000	0.000
233	A	297	PHE	-1	-0.932	-0.965	14.777	-13.709	-13.709	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:65:MET)