FMO DATABASE

FMODB ID: 3GQQL

Calculation Name: 3BD9-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: 3BD9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IZT8

Base Structure: X-ray

Registration Date: 2025-10-06

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3816425.373178
FMO2-HF: Nuclear repulsion	3709168.470902
FMO2-HF: Total energy	-107256.902275
FMO2-MP2: Total energy	-107574.00273

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:85:SER)

Summations of interaction energy for fragment #1(A:85:SER)

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.
93.932	97.874	0.444	-1.637	-2.751	-0.005

Interaction energy analysis for fragmet #1(A:85:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / 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	87	MET	0	-0.028	-0.028	2.395	-8.924	-6.450	0.361	-1.124	-1.712	-0.006
4	A	88	GLN	0	-0.032	0.003	5.175	3.510	3.582	-0.001	-0.006	-0.065	0.000
63	A	147	TYR	0	0.057	0.019	3.458	-8.250	-7.520	0.023	-0.312	-0.441	0.002
64	A	148	PRO	0	-0.017	-0.015	3.231	3.328	3.994	0.061	-0.195	-0.533	-0.001
5	A	89	GLN	0	-0.038	-0.023	7.241	0.525	0.525	0.000	0.000	0.000	0.000
6	A	90	LEU	0	0.058	0.015	9.614	1.830	1.830	0.000	0.000	0.000	0.000
7	A	91	PRO	0	-0.031	-0.016	12.951	-1.050	-1.050	0.000	0.000	0.000	0.000
8	A	92	LYS	1	0.914	0.960	10.167	27.176	27.176	0.000	0.000	0.000	0.000
9	A	93	ALA	0	0.014	0.015	16.382	0.890	0.890	0.000	0.000	0.000	0.000
10	A	94	ILE	0	0.002	-0.001	19.268	-0.535	-0.535	0.000	0.000	0.000	0.000
11	A	95	ILE	0	-0.013	0.000	21.922	0.581	0.581	0.000	0.000	0.000	0.000
12	A	96	ILE	0	0.037	0.019	25.017	0.084	0.084	0.000	0.000	0.000	0.000
13	A	97	GLY	0	-0.017	0.000	27.180	0.385	0.385	0.000	0.000	0.000	0.000
14	A	98	VAL	0	0.019	0.031	30.103	-0.247	-0.247	0.000	0.000	0.000	0.000
15	A	99	ARG	1	0.914	0.926	33.190	8.623	8.623	0.000	0.000	0.000	0.000
16	A	100	LYS	1	0.768	0.861	34.225	9.266	9.266	0.000	0.000	0.000	0.000
17	A	101	GLY	0	0.039	0.031	34.411	0.210	0.210	0.000	0.000	0.000	0.000
18	A	102	GLY	0	0.065	0.029	32.728	0.043	0.043	0.000	0.000	0.000	0.000
19	A	103	THR	0	0.006	0.002	28.355	-0.282	-0.282	0.000	0.000	0.000	0.000
20	A	104	ARG	1	0.889	0.936	24.520	11.707	11.707	0.000	0.000	0.000	0.000
21	A	105	ALA	0	0.025	0.010	27.282	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	106	LEU	0	0.076	0.039	25.779	-0.298	-0.298	0.000	0.000	0.000	0.000
23	A	107	LEU	0	0.015	0.004	20.802	-0.309	-0.309	0.000	0.000	0.000	0.000
24	A	108	GLU	-1	-0.833	-0.908	22.390	-14.146	-14.146	0.000	0.000	0.000	0.000
25	A	109	MET	0	0.017	0.011	23.541	-0.227	-0.227	0.000	0.000	0.000	0.000
26	A	110	LEU	0	0.048	0.020	21.153	-0.197	-0.197	0.000	0.000	0.000	0.000
27	A	111	ASN	0	-0.038	-0.023	18.179	-1.097	-1.097	0.000	0.000	0.000	0.000
28	A	112	LEU	0	-0.011	0.003	19.615	-0.259	-0.259	0.000	0.000	0.000	0.000
29	A	113	HIS	0	-0.010	-0.005	17.014	-0.794	-0.794	0.000	0.000	0.000	0.000
30	A	114	PRO	0	0.021	0.011	14.213	-0.681	-0.681	0.000	0.000	0.000	0.000
31	A	115	ALA	0	0.002	-0.005	12.916	-1.820	-1.820	0.000	0.000	0.000	0.000
32	A	116	VAL	0	-0.033	-0.009	13.433	-0.986	-0.986	0.000	0.000	0.000	0.000
33	A	117	VAL	0	-0.015	0.001	11.431	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	118	LYS	1	0.834	0.916	14.774	14.979	14.979	0.000	0.000	0.000	0.000
35	A	119	ALA	0	0.036	0.009	16.978	-0.667	-0.667	0.000	0.000	0.000	0.000
36	A	120	SER	0	-0.076	-0.039	17.859	1.095	1.095	0.000	0.000	0.000	0.000
37	A	121	GLN	0	-0.030	-0.018	20.331	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	122	GLU	-1	-0.851	-0.936	22.747	-11.607	-11.607	0.000	0.000	0.000	0.000
39	A	123	ILE	0	-0.014	-0.018	19.691	0.109	0.109	0.000	0.000	0.000	0.000
40	A	124	HIS	0	-0.083	-0.048	23.174	0.193	0.193	0.000	0.000	0.000	0.000
41	A	125	PHE	0	0.024	0.018	20.930	0.011	0.011	0.000	0.000	0.000	0.000
42	A	126	PHE	0	0.032	-0.001	20.643	0.218	0.218	0.000	0.000	0.000	0.000
43	A	127	ASP	-1	-0.807	-0.905	26.152	-10.902	-10.902	0.000	0.000	0.000	0.000
44	A	128	ASN	0	0.019	0.010	28.228	0.503	0.503	0.000	0.000	0.000	0.000
45	A	129	ASP	-1	-0.770	-0.869	28.258	-10.351	-10.351	0.000	0.000	0.000	0.000
46	A	130	GLU	-1	-0.848	-0.901	28.855	-11.224	-11.224	0.000	0.000	0.000	0.000
47	A	131	ASN	0	-0.068	-0.041	24.661	-0.391	-0.391	0.000	0.000	0.000	0.000
48	A	132	TYR	0	0.023	-0.006	23.823	-0.441	-0.441	0.000	0.000	0.000	0.000
49	A	133	GLY	0	0.002	0.002	24.879	-0.341	-0.341	0.000	0.000	0.000	0.000
50	A	134	LYS	1	0.786	0.898	22.647	11.982	11.982	0.000	0.000	0.000	0.000
51	A	135	GLY	0	0.015	0.015	21.582	-0.633	-0.633	0.000	0.000	0.000	0.000
52	A	136	ILE	0	0.028	-0.012	16.161	-0.450	-0.450	0.000	0.000	0.000	0.000
53	A	137	GLU	-1	-0.781	-0.882	13.347	-24.177	-24.177	0.000	0.000	0.000	0.000
54	A	138	TRP	0	-0.012	0.007	15.849	-1.005	-1.005	0.000	0.000	0.000	0.000
55	A	139	TYR	0	-0.013	-0.041	17.515	-0.777	-0.777	0.000	0.000	0.000	0.000
56	A	140	ARG	1	0.849	0.912	8.228	29.045	29.045	0.000	0.000	0.000	0.000
57	A	141	LYS	1	0.877	0.936	13.074	20.168	20.168	0.000	0.000	0.000	0.000
58	A	142	LYS	1	0.922	0.977	14.376	16.550	16.550	0.000	0.000	0.000	0.000
59	A	143	MET	0	-0.026	0.006	12.701	0.778	0.778	0.000	0.000	0.000	0.000
60	A	144	PRO	0	-0.007	0.002	12.716	-0.972	-0.972	0.000	0.000	0.000	0.000
61	A	145	PHE	0	-0.006	-0.015	6.575	-1.285	-1.285	0.000	0.000	0.000	0.000
62	A	146	SER	0	-0.019	0.002	7.379	2.763	2.763	0.000	0.000	0.000	0.000
65	A	149	GLN	0	0.016	0.007	5.811	1.603	1.603	0.000	0.000	0.000	0.000
66	A	150	GLN	0	-0.016	0.011	8.579	0.289	0.289	0.000	0.000	0.000	0.000
67	A	151	ILE	0	-0.006	-0.008	10.544	-0.757	-0.757	0.000	0.000	0.000	0.000
68	A	152	THR	0	0.028	0.016	11.986	0.220	0.220	0.000	0.000	0.000	0.000
69	A	153	ILE	0	0.006	0.001	14.090	0.867	0.867	0.000	0.000	0.000	0.000
70	A	154	GLU	-1	-0.696	-0.795	17.896	-14.537	-14.537	0.000	0.000	0.000	0.000
71	A	155	LYS	1	0.806	0.912	20.198	12.537	12.537	0.000	0.000	0.000	0.000
72	A	156	SER	0	0.023	-0.001	23.876	0.126	0.126	0.000	0.000	0.000	0.000
73	A	157	PRO	0	-0.058	-0.033	26.298	0.239	0.239	0.000	0.000	0.000	0.000
74	A	158	ALA	0	0.031	0.026	29.777	0.366	0.366	0.000	0.000	0.000	0.000
75	A	159	TYR	0	-0.019	-0.017	23.289	0.415	0.415	0.000	0.000	0.000	0.000
76	A	160	PHE	0	0.005	0.014	29.418	0.281	0.281	0.000	0.000	0.000	0.000
77	A	161	ILE	0	-0.020	-0.023	31.661	0.274	0.274	0.000	0.000	0.000	0.000
78	A	162	THR	0	0.002	0.000	31.544	0.324	0.324	0.000	0.000	0.000	0.000
79	A	163	GLU	-1	-0.913	-0.968	32.669	-8.724	-8.724	0.000	0.000	0.000	0.000
80	A	164	GLU	-1	-0.823	-0.895	30.889	-9.703	-9.703	0.000	0.000	0.000	0.000
81	A	165	VAL	0	-0.017	-0.015	26.838	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	166	PRO	0	-0.033	-0.011	27.496	-0.456	-0.456	0.000	0.000	0.000	0.000
83	A	167	GLU	-1	-0.868	-0.936	27.637	-10.211	-10.211	0.000	0.000	0.000	0.000
84	A	168	ARG	1	0.739	0.858	26.031	10.072	10.072	0.000	0.000	0.000	0.000
85	A	169	ILE	0	-0.027	-0.012	22.293	-0.589	-0.589	0.000	0.000	0.000	0.000
86	A	170	TYR	0	-0.004	-0.001	22.783	-0.646	-0.646	0.000	0.000	0.000	0.000
87	A	171	LYS	1	0.942	0.967	23.981	11.111	11.111	0.000	0.000	0.000	0.000
88	A	172	MET	0	-0.066	-0.008	17.995	-0.554	-0.554	0.000	0.000	0.000	0.000
89	A	173	ASN	0	-0.005	-0.026	17.490	-0.521	-0.521	0.000	0.000	0.000	0.000
90	A	174	SER	0	0.072	0.051	20.243	0.055	0.055	0.000	0.000	0.000	0.000
91	A	175	SER	0	0.000	0.014	20.147	0.558	0.558	0.000	0.000	0.000	0.000
92	A	176	ILE	0	-0.072	-0.018	18.825	-0.513	-0.513	0.000	0.000	0.000	0.000
93	A	177	LYS	1	0.856	0.927	19.618	15.665	15.665	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.024	-0.012	22.366	-0.321	-0.321	0.000	0.000	0.000	0.000
95	A	179	LEU	0	-0.009	-0.009	22.630	0.358	0.358	0.000	0.000	0.000	0.000
96	A	180	ILE	0	0.004	-0.001	26.283	0.072	0.072	0.000	0.000	0.000	0.000
97	A	181	ILE	0	-0.066	-0.018	29.894	0.044	0.044	0.000	0.000	0.000	0.000
98	A	182	VAL	0	-0.014	-0.002	31.813	0.112	0.112	0.000	0.000	0.000	0.000
99	A	183	ARG	1	0.858	0.942	35.642	8.253	8.253	0.000	0.000	0.000	0.000
100	A	184	GLU	-1	-0.693	-0.805	38.590	-7.009	-7.009	0.000	0.000	0.000	0.000
101	A	185	PRO	0	0.012	0.011	42.182	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	186	THR	0	-0.013	-0.011	43.187	0.008	0.008	0.000	0.000	0.000	0.000
103	A	187	THR	0	-0.035	-0.039	42.706	0.016	0.016	0.000	0.000	0.000	0.000
104	A	188	ARG	1	0.721	0.826	37.713	8.117	8.117	0.000	0.000	0.000	0.000
105	A	189	ALA	0	0.013	0.004	41.334	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	190	ILE	0	0.022	0.015	43.733	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	191	SER	0	0.014	0.006	40.244	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	192	ASP	-1	-0.802	-0.884	39.443	-8.237	-8.237	0.000	0.000	0.000	0.000
109	A	193	TYR	0	-0.033	-0.044	41.067	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	194	THR	0	0.044	0.007	43.191	0.128	0.128	0.000	0.000	0.000	0.000
111	A	195	GLN	0	0.032	0.012	35.399	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	196	VAL	0	-0.081	-0.034	40.940	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	197	LEU	0	-0.016	0.004	43.056	0.069	0.069	0.000	0.000	0.000	0.000
114	A	198	GLU	-1	-0.887	-0.939	41.629	-7.700	-7.700	0.000	0.000	0.000	0.000
115	A	199	GLY	0	-0.037	-0.021	42.066	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	200	LYS	1	0.876	0.949	42.719	6.938	6.938	0.000	0.000	0.000	0.000
117	A	201	GLU	-1	-0.859	-0.934	46.266	-6.608	-6.608	0.000	0.000	0.000	0.000
118	A	202	ARG	1	0.922	0.958	37.798	8.232	8.232	0.000	0.000	0.000	0.000
119	A	203	LYS	0	-0.058	-0.031	44.228	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	204	ASN	0	-0.040	-0.018	46.596	0.112	0.112	0.000	0.000	0.000	0.000
121	A	205	LYS	0	0.015	0.025	46.264	0.114	0.114	0.000	0.000	0.000	0.000
122	A	206	THR	0	0.020	0.006	50.592	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	207	TYR	0	0.007	-0.018	46.327	-0.105	-0.105	0.000	0.000	0.000	0.000
124	A	208	TYR	0	-0.004	0.007	51.444	0.128	0.128	0.000	0.000	0.000	0.000
125	A	209	LYS	1	1.024	1.020	51.653	5.489	5.489	0.000	0.000	0.000	0.000
126	A	210	PHE	0	0.069	0.030	46.789	0.005	0.005	0.000	0.000	0.000	0.000
127	A	211	GLU	-1	-0.779	-0.905	51.075	-6.010	-6.010	0.000	0.000	0.000	0.000
128	A	212	LYS	1	0.903	0.953	54.167	5.562	5.562	0.000	0.000	0.000	0.000
129	A	213	LEU	0	-0.033	0.001	49.079	0.005	0.005	0.000	0.000	0.000	0.000
130	A	214	ALA	0	-0.012	-0.017	49.645	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	215	ILE	0	-0.022	0.006	51.049	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	216	ASP	-1	-0.823	-0.885	54.699	-5.558	-5.558	0.000	0.000	0.000	0.000
133	A	217	PRO	0	-0.035	-0.031	56.665	0.076	0.076	0.000	0.000	0.000	0.000
134	A	218	ASN	0	-0.025	0.002	59.936	0.057	0.057	0.000	0.000	0.000	0.000
135	A	219	THR	0	0.001	-0.032	58.894	0.044	0.044	0.000	0.000	0.000	0.000
136	A	220	CYS	0	-0.041	-0.007	59.468	0.046	0.046	0.000	0.000	0.000	0.000
137	A	221	GLU	-1	-0.896	-0.939	56.483	-5.609	-5.609	0.000	0.000	0.000	0.000
138	A	222	VAL	0	-0.004	-0.008	50.193	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	223	ASN	0	0.014	0.006	51.477	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	224	THR	0	-0.004	-0.012	47.618	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	225	LYS	1	0.946	0.972	47.463	5.979	5.979	0.000	0.000	0.000	0.000
142	A	226	TYR	0	0.042	0.034	46.099	-0.206	-0.206	0.000	0.000	0.000	0.000
143	A	227	LYS	1	0.972	0.986	38.663	8.055	8.055	0.000	0.000	0.000	0.000
144	A	228	ALA	0	0.006	0.025	41.968	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	229	VAL	0	0.072	0.040	42.993	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	230	ARG	1	0.908	0.934	41.747	7.067	7.067	0.000	0.000	0.000	0.000
147	A	231	THR	0	-0.047	-0.031	37.181	-0.171	-0.171	0.000	0.000	0.000	0.000
148	A	232	SER	0	0.001	0.001	38.908	-0.272	-0.272	0.000	0.000	0.000	0.000
149	A	233	ILE	0	-0.050	0.008	41.286	0.048	0.048	0.000	0.000	0.000	0.000
150	A	234	TYR	0	0.001	-0.040	37.422	-0.156	-0.156	0.000	0.000	0.000	0.000
151	A	235	THR	0	0.034	0.012	37.799	-0.226	-0.226	0.000	0.000	0.000	0.000
152	A	236	LYS	1	0.936	0.975	39.125	7.203	7.203	0.000	0.000	0.000	0.000
153	A	237	HIS	0	-0.032	-0.026	35.648	-0.123	-0.123	0.000	0.000	0.000	0.000
154	A	238	LEU	0	0.039	0.029	33.157	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	239	GLU	-1	-0.828	-0.927	35.165	-8.013	-8.013	0.000	0.000	0.000	0.000
156	A	240	ARG	1	0.733	0.855	33.705	9.066	9.066	0.000	0.000	0.000	0.000
157	A	241	TRP	0	-0.011	-0.011	26.640	-0.270	-0.270	0.000	0.000	0.000	0.000
158	A	242	LEU	0	0.024	0.007	31.597	-0.244	-0.244	0.000	0.000	0.000	0.000
159	A	243	LYS	1	0.882	0.962	33.800	8.481	8.481	0.000	0.000	0.000	0.000
160	A	244	TYR	0	-0.019	-0.001	29.174	0.023	0.023	0.000	0.000	0.000	0.000
161	A	245	PHE	0	-0.031	-0.016	24.456	-0.272	-0.272	0.000	0.000	0.000	0.000
162	A	246	PRO	0	0.073	0.038	27.904	0.371	0.371	0.000	0.000	0.000	0.000
163	A	247	ILE	0	0.036	0.013	29.654	-0.303	-0.303	0.000	0.000	0.000	0.000
164	A	248	GLU	-1	-0.862	-0.943	28.627	-10.098	-10.098	0.000	0.000	0.000	0.000
165	A	249	GLN	0	-0.095	-0.062	24.065	-0.233	-0.233	0.000	0.000	0.000	0.000
166	A	250	PHE	0	-0.054	-0.031	25.763	-0.458	-0.458	0.000	0.000	0.000	0.000
167	A	251	HIS	0	0.007	0.011	26.730	0.107	0.107	0.000	0.000	0.000	0.000
168	A	252	VAL	0	-0.003	0.002	28.571	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	253	VAL	0	-0.029	-0.020	28.175	0.083	0.083	0.000	0.000	0.000	0.000
170	A	254	ASP	-1	-0.772	-0.894	31.351	-8.340	-8.340	0.000	0.000	0.000	0.000
171	A	255	GLY	0	0.025	-0.018	34.195	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	256	ASP	-1	-0.816	-0.908	35.086	-7.920	-7.920	0.000	0.000	0.000	0.000
173	A	257	ARG	1	0.925	0.975	35.885	8.191	8.191	0.000	0.000	0.000	0.000
174	A	258	LEU	0	-0.031	-0.016	29.574	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	259	ILE	0	-0.049	-0.024	33.719	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	260	THR	0	-0.024	-0.028	36.423	0.077	0.077	0.000	0.000	0.000	0.000
177	A	261	GLU	-1	-0.945	-0.970	36.174	-8.427	-8.427	0.000	0.000	0.000	0.000
178	A	262	PRO	0	0.030	0.014	31.284	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	263	LEU	0	0.016	0.009	27.912	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	264	PRO	0	-0.008	-0.015	29.822	-0.325	-0.325	0.000	0.000	0.000	0.000
181	A	265	GLU	-1	-0.720	-0.819	30.589	-9.832	-9.832	0.000	0.000	0.000	0.000
182	A	266	LEU	0	-0.010	-0.008	25.712	-0.367	-0.367	0.000	0.000	0.000	0.000
183	A	267	GLN	0	0.033	0.015	25.599	-0.489	-0.489	0.000	0.000	0.000	0.000
184	A	268	LEU	0	-0.056	-0.024	26.641	-0.173	-0.173	0.000	0.000	0.000	0.000
185	A	269	VAL	0	0.004	0.005	22.798	-0.268	-0.268	0.000	0.000	0.000	0.000
186	A	270	GLU	-1	-0.760	-0.890	21.678	-13.601	-13.601	0.000	0.000	0.000	0.000
187	A	271	LYS	1	0.961	0.986	21.628	10.271	10.271	0.000	0.000	0.000	0.000
188	A	272	PHE	0	0.015	0.026	23.357	-0.407	-0.407	0.000	0.000	0.000	0.000
189	A	273	LEU	0	-0.029	-0.020	18.851	-0.390	-0.390	0.000	0.000	0.000	0.000
190	A	274	ASN	0	-0.042	-0.014	18.523	-1.163	-1.163	0.000	0.000	0.000	0.000
191	A	275	LEU	0	-0.004	0.008	15.872	-0.725	-0.725	0.000	0.000	0.000	0.000
192	A	276	PRO	0	-0.004	0.005	17.378	0.803	0.803	0.000	0.000	0.000	0.000
193	A	277	PRO	0	0.033	0.020	20.235	-0.423	-0.423	0.000	0.000	0.000	0.000
194	A	278	ARG	1	0.837	0.899	17.002	15.045	15.045	0.000	0.000	0.000	0.000
195	A	279	ILE	0	-0.015	0.011	21.814	0.174	0.174	0.000	0.000	0.000	0.000
196	A	280	SER	0	0.021	-0.003	24.022	0.515	0.515	0.000	0.000	0.000	0.000
197	A	281	GLN	0	0.030	-0.005	27.064	0.113	0.113	0.000	0.000	0.000	0.000
198	A	282	TYR	0	0.026	0.034	25.463	0.168	0.168	0.000	0.000	0.000	0.000
199	A	283	ASN	0	0.001	0.011	23.968	0.044	0.044	0.000	0.000	0.000	0.000
200	A	284	LEU	0	0.019	0.009	27.417	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	285	TYR	0	0.017	0.010	30.573	0.137	0.137	0.000	0.000	0.000	0.000
202	A	286	PHE	0	0.040	0.028	34.043	-0.100	-0.100	0.000	0.000	0.000	0.000
203	A	287	ASN	0	-0.015	-0.018	36.408	0.328	0.328	0.000	0.000	0.000	0.000
204	A	288	ALA	0	0.058	0.014	38.416	0.019	0.019	0.000	0.000	0.000	0.000
205	A	289	THR	0	-0.013	0.009	41.291	0.163	0.163	0.000	0.000	0.000	0.000
206	A	290	ARG	1	0.833	0.904	34.615	8.894	8.894	0.000	0.000	0.000	0.000
207	A	291	GLY	0	0.036	0.026	40.254	0.004	0.004	0.000	0.000	0.000	0.000
208	A	292	PHE	0	-0.034	-0.014	35.827	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	293	TYR	0	0.017	0.001	32.889	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	294	CYS	0	-0.116	-0.042	29.053	0.061	0.061	0.000	0.000	0.000	0.000
211	A	295	LEU	0	0.036	0.008	25.580	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	296	ARG	1	0.870	0.927	27.619	10.058	10.058	0.000	0.000	0.000	0.000
213	A	297	PHE	0	-0.029	-0.015	21.955	-0.188	-0.188	0.000	0.000	0.000	0.000
214	A	298	ASN	0	0.046	0.017	23.513	-0.166	-0.166	0.000	0.000	0.000	0.000
215	A	299	GLU	-1	-0.947	-0.969	25.324	-9.740	-9.740	0.000	0.000	0.000	0.000
216	A	300	ILE	0	0.027	0.020	27.742	0.311	0.311	0.000	0.000	0.000	0.000
217	A	301	PHE	0	-0.047	-0.025	22.318	-0.188	-0.188	0.000	0.000	0.000	0.000
218	A	302	ASN	0	0.066	0.026	27.099	-0.364	-0.364	0.000	0.000	0.000	0.000
219	A	303	LYS	1	0.891	0.938	24.218	12.669	12.669	0.000	0.000	0.000	0.000
220	A	305	LEU	0	-0.013	0.007	27.706	0.039	0.039	0.000	0.000	0.000	0.000
221	A	306	ALA	0	0.038	0.032	32.162	0.345	0.345	0.000	0.000	0.000	0.000
222	A	307	GLY	0	0.055	0.010	32.822	-0.337	-0.337	0.000	0.000	0.000	0.000
223	A	308	SER	-1	-0.770	-0.875	32.289	-9.534	-9.534	0.000	0.000	0.000	0.000
224	A	309	LYS	0	-0.074	-0.007	33.357	0.034	0.034	0.000	0.000	0.000	0.000
225	A	310	GLY	0	-0.047	-0.006	36.959	-0.068	-0.068	0.000	0.000	0.000	0.000
226	A	311	ARG	1	0.965	0.983	38.556	7.366	7.366	0.000	0.000	0.000	0.000
227	A	312	ILE	0	0.040	0.037	42.293	-0.104	-0.104	0.000	0.000	0.000	0.000
228	A	313	HIS	0	-0.003	-0.032	41.315	0.050	0.050	0.000	0.000	0.000	0.000
229	A	314	PRO	0	-0.029	-0.003	46.795	0.084	0.084	0.000	0.000	0.000	0.000
230	A	315	GLU	-1	-0.912	-0.950	50.175	-5.847	-5.847	0.000	0.000	0.000	0.000
231	A	316	VAL	0	-0.065	-0.042	50.326	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	317	ASP	-1	-0.814	-0.910	53.490	-5.487	-5.487	0.000	0.000	0.000	0.000
233	A	318	PRO	0	0.057	0.014	55.507	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	319	SER	0	-0.007	0.019	56.370	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	320	VAL	0	0.003	-0.009	52.844	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	321	ILE	0	-0.012	-0.010	50.779	-0.117	-0.117	0.000	0.000	0.000	0.000
237	A	322	THR	0	-0.022	-0.021	52.220	-0.100	-0.100	0.000	0.000	0.000	0.000
238	A	323	LYS	1	0.899	0.945	54.309	5.437	5.437	0.000	0.000	0.000	0.000
239	A	324	LEU	0	-0.014	-0.009	48.700	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	325	ARG	1	0.970	1.003	49.058	6.347	6.347	0.000	0.000	0.000	0.000
241	A	326	LYS	1	0.972	0.990	50.252	5.517	5.517	0.000	0.000	0.000	0.000
242	A	327	PHE	0	-0.004	-0.005	47.195	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	328	PHE	0	-0.003	-0.027	45.027	-0.099	-0.099	0.000	0.000	0.000	0.000
244	A	329	HIS	0	0.020	0.031	46.795	-0.097	-0.097	0.000	0.000	0.000	0.000
245	A	330	PRO	0	0.033	0.014	47.780	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	331	PHE	0	-0.019	-0.024	44.124	-0.134	-0.134	0.000	0.000	0.000	0.000
247	A	332	ASN	0	0.028	0.011	43.229	-0.326	-0.326	0.000	0.000	0.000	0.000
248	A	333	GLN	0	0.040	0.021	43.291	-0.207	-0.207	0.000	0.000	0.000	0.000
249	A	334	LYS	1	0.891	0.959	42.765	7.319	7.319	0.000	0.000	0.000	0.000
250	A	335	PHE	0	0.028	0.005	35.514	-0.171	-0.171	0.000	0.000	0.000	0.000
251	A	336	TYR	0	0.033	0.020	39.259	-0.149	-0.149	0.000	0.000	0.000	0.000
252	A	337	GLN	0	-0.040	-0.010	40.322	-0.125	-0.125	0.000	0.000	0.000	0.000
253	A	338	ILE	0	-0.044	-0.017	36.730	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	339	THR	0	-0.027	-0.040	35.078	-0.219	-0.219	0.000	0.000	0.000	0.000
255	A	340	GLY	0	0.015	0.031	35.483	-0.218	-0.218	0.000	0.000	0.000	0.000
256	A	341	ARG	1	0.746	0.825	32.594	9.372	9.372	0.000	0.000	0.000	0.000
257	A	342	THR	0	-0.005	-0.006	37.766	0.139	0.139	0.000	0.000	0.000	0.000
258	A	343	LEU	0	-0.034	-0.026	36.671	-0.124	-0.124	0.000	0.000	0.000	0.000
259	A	344	ASN	0	-0.066	-0.032	40.791	-0.082	-0.082	0.000	0.000	0.000	0.000
260	A	345	TRP	0	-0.003	-0.009	38.740	0.053	0.053	0.000	0.000	0.000	0.000
261	A	346	PRO	-1	-0.898	-0.945	45.334	-6.458	-6.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:SER)