FMO DATABASE

FMODB ID: G8JK1

Calculation Name: 1Q1A-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2'-o-acetyl adenosine-5-diphosphoribose | n(6)-acetyllysine

Ligand 3-letter code: OAD | ALY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q1A

Chain ID: A

ChEMBL ID:

UniProt ID: P02309

Base Structure: X-ray

Registration Date: 2025-10-03

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	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4129653.051692
FMO2-HF: Nuclear repulsion	4015544.513065
FMO2-HF: Total energy	-114108.538627
FMO2-MP2: Total energy	-114442.277756

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-77.262	-74.483	0.291	-1.683	-1.387	-0.016

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.914

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	7	SER	0	0.044	0.020	2.706	-18.730	-15.951	0.291	-1.683	-1.387	-0.016
4	A	8	THR	0	0.003	-0.020	5.451	0.688	0.688	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.824	-0.906	7.093	-23.125	-23.125	0.000	0.000	0.000	0.000
6	A	10	MET	0	-0.027	-0.016	7.271	3.624	3.624	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.045	-0.025	8.914	2.043	2.043	0.000	0.000	0.000	0.000
8	A	12	VAL	0	0.059	0.029	11.001	2.088	2.088	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.866	0.907	13.085	23.643	23.643	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.892	0.945	11.901	24.794	24.794	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.002	0.013	14.450	1.113	1.113	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.070	0.038	17.327	1.049	1.049	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.024	-0.012	18.677	0.922	0.922	0.000	0.000	0.000	0.000
14	A	18	HIS	0	-0.017	0.007	19.911	0.819	0.819	0.000	0.000	0.000	0.000
15	A	19	MET	0	0.002	0.005	21.590	0.438	0.438	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.875	0.942	21.370	14.971	14.971	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.072	-0.046	23.764	0.476	0.476	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.053	-0.025	24.699	0.772	0.772	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.061	0.042	27.560	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.037	-0.020	29.063	0.015	0.015	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.038	-0.036	29.047	0.300	0.300	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.774	0.906	28.528	8.987	8.987	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.003	-0.012	23.001	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	28	ILE	0	-0.014	0.005	25.889	0.292	0.292	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.025	0.004	20.670	-0.705	-0.705	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.039	-0.007	23.027	0.393	0.393	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.010	0.000	21.916	-0.775	-0.775	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.019	0.014	22.103	0.652	0.652	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.085	0.041	22.327	-0.493	-0.493	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.006	0.015	18.915	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.061	-0.020	19.182	-0.594	-0.594	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.005	-0.027	20.674	0.077	0.077	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.054	-0.028	18.702	0.062	0.062	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.078	-0.057	18.832	0.440	0.440	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.085	-0.015	20.689	0.243	0.243	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.004	0.000	23.383	0.586	0.586	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.032	-0.005	24.634	0.397	0.397	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.020	-0.011	22.931	-0.560	-0.560	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.765	-0.840	19.703	-15.035	-15.035	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.047	0.017	22.988	0.248	0.248	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.804	0.874	22.645	12.179	12.179	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.010	-0.022	18.212	-0.398	-0.398	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.015	-0.016	17.512	0.654	0.654	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.005	0.018	19.737	-0.491	-0.491	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.008	-0.016	18.653	0.572	0.572	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.027	0.035	21.660	0.254	0.254	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.014	-0.008	23.215	0.413	0.413	0.000	0.000	0.000	0.000
48	A	52	TYR	0	0.010	-0.018	26.755	0.427	0.427	0.000	0.000	0.000	0.000
49	A	53	HIS	0	-0.074	-0.032	22.939	0.510	0.510	0.000	0.000	0.000	0.000
50	A	54	ASN	0	-0.080	-0.048	25.131	0.361	0.361	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.014	0.016	28.965	0.343	0.343	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.008	0.006	31.940	0.347	0.347	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.906	0.936	33.818	9.575	9.575	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.023	0.012	35.457	0.263	0.263	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.871	0.941	37.419	7.855	7.855	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.035	0.039	34.951	0.177	0.177	0.000	0.000	0.000	0.000
57	A	61	PRO	0	-0.017	-0.003	37.483	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	62	TYR	0	0.013	0.001	33.718	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	63	PRO	0	-0.020	-0.011	30.270	0.123	0.123	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.778	-0.892	29.287	-10.622	-10.622	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.001	0.010	32.915	0.116	0.116	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.032	-0.014	33.736	0.211	0.211	0.000	0.000	0.000	0.000
63	A	67	PHE	0	-0.012	-0.013	31.808	0.016	0.016	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.828	-0.900	36.200	-8.200	-8.200	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.012	0.004	38.451	0.139	0.139	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.890	-0.933	41.843	-7.118	-7.118	0.000	0.000	0.000	0.000
67	A	71	PHE	0	-0.034	-0.031	40.481	0.140	0.140	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.007	0.001	41.441	0.154	0.154	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.058	-0.040	43.213	0.077	0.077	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.119	-0.058	44.857	0.156	0.156	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.850	-0.949	44.478	-6.986	-6.986	0.000	0.000	0.000	0.000
72	A	76	PRO	0	0.016	0.023	43.641	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.026	-0.008	43.043	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.015	0.006	39.145	-0.176	-0.176	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.026	0.027	36.779	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	80	TYR	0	0.000	-0.016	39.150	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.079	-0.043	38.307	0.036	0.036	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.000	-0.003	32.231	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.005	-0.013	35.339	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.845	0.937	37.382	7.504	7.504	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.943	-0.966	32.962	-9.032	-9.032	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.024	-0.009	31.632	-0.219	-0.219	0.000	0.000	0.000	0.000
83	A	87	TYR	0	0.013	0.006	32.991	0.025	0.025	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.000	-0.001	33.875	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.023	-0.021	34.258	0.326	0.326	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.055	-0.021	32.197	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.039	0.034	28.742	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.961	0.969	28.466	10.169	10.169	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.024	0.019	26.745	-0.373	-0.373	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.020	0.002	21.178	0.019	0.019	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.885	0.921	19.149	15.630	15.630	0.000	0.000	0.000	0.000
92	A	96	PHE	0	0.007	-0.012	18.334	0.053	0.053	0.000	0.000	0.000	0.000
93	A	97	HIS	0	0.044	0.023	20.923	0.265	0.265	0.000	0.000	0.000	0.000
94	A	98	TYR	0	0.064	0.019	24.412	0.547	0.547	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.025	0.007	19.251	0.156	0.156	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.042	-0.013	23.234	0.341	0.341	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.829	0.914	25.763	10.244	10.244	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.030	0.012	23.745	0.307	0.307	0.000	0.000	0.000	0.000
99	A	103	PHE	0	-0.008	-0.039	21.507	0.132	0.132	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.001	0.001	27.111	0.367	0.367	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.805	-0.885	30.388	-9.627	-9.627	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.819	0.907	27.671	11.094	11.094	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.848	-0.900	30.740	-9.081	-9.081	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.013	0.004	26.405	0.045	0.045	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.039	-0.001	27.142	-0.328	-0.328	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.845	0.936	28.877	9.632	9.632	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.842	0.885	29.231	9.538	9.538	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.024	-0.004	25.954	-0.556	-0.556	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.016	-0.021	27.654	0.345	0.345	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.017	-0.045	26.679	-0.663	-0.663	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.036	-0.031	24.272	0.369	0.369	0.000	0.000	0.000	0.000
112	A	116	ASN	0	-0.038	-0.014	24.539	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.027	0.018	28.607	0.223	0.223	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.827	-0.901	27.510	-11.134	-11.134	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.028	-0.015	31.160	0.330	0.330	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.000	-0.013	27.006	0.178	0.178	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.766	-0.885	26.934	-11.537	-11.537	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.780	0.868	29.115	8.929	8.929	0.000	0.000	0.000	0.000
119	A	123	GLN	0	-0.057	-0.023	31.417	0.220	0.220	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.017	0.000	28.374	0.073	0.073	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.008	0.006	30.392	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.048	-0.019	28.934	0.104	0.104	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.883	0.929	32.344	8.957	8.957	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.803	-0.892	34.656	-8.442	-8.442	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.862	-0.934	36.111	-8.606	-8.606	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.067	-0.027	31.984	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	131	ILE	0	-0.010	-0.002	30.860	-0.456	-0.456	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.002	0.006	31.542	0.287	0.287	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.773	-0.885	31.422	-9.460	-9.460	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.023	-0.001	30.832	0.298	0.298	0.000	0.000	0.000	0.000
131	A	135	HIS	0	0.003	-0.009	29.043	0.021	0.021	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.059	0.043	33.337	0.163	0.163	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.014	-0.028	34.205	-0.203	-0.203	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.009	-0.014	34.779	0.260	0.260	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.007	0.013	38.767	0.220	0.220	0.000	0.000	0.000	0.000
136	A	140	HIS	0	-0.051	-0.043	40.739	0.141	0.141	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.038	0.010	42.610	-0.161	-0.161	0.000	0.000	0.000	0.000
138	A	142	HIS	0	0.034	0.027	43.358	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	143	CYS	0	-0.076	0.003	46.676	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.045	0.013	44.872	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.039	0.022	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	CYS	0	-0.023	-0.015	50.817	0.033	0.033	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.057	0.038	48.375	0.047	0.047	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.832	0.891	49.244	5.794	5.794	0.000	0.000	0.000	0.000
145	A	149	VAL	0	0.019	0.012	47.306	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	150	TYR	0	0.006	-0.007	48.185	0.193	0.193	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.021	0.008	47.472	-0.151	-0.151	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.070	0.041	43.286	0.065	0.065	0.000	0.000	0.000	0.000
149	A	153	GLN	0	0.009	-0.015	45.045	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.027	-0.008	47.226	0.039	0.039	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.070	0.027	40.563	0.048	0.048	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.937	0.974	41.022	7.700	7.700	0.000	0.000	0.000	0.000
153	A	157	SER	0	-0.032	-0.014	44.271	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.838	0.896	46.939	6.268	6.268	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.029	0.002	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.018	-0.010	43.669	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.868	-0.907	45.583	-6.201	-6.201	0.000	0.000	0.000	0.000
158	A	162	HIS	0	-0.028	-0.012	44.517	-0.243	-0.243	0.000	0.000	0.000	0.000
159	A	163	PRO	0	-0.014	-0.027	47.802	0.070	0.070	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.016	0.019	44.943	0.078	0.078	0.000	0.000	0.000	0.000
161	A	165	LYS	1	0.800	0.907	49.324	5.720	5.720	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.828	-0.908	52.733	-5.763	-5.763	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.047	0.015	46.315	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.005	-0.003	48.321	0.152	0.152	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.951	0.979	49.995	5.888	5.888	0.000	0.000	0.000	0.000
166	A	170	CYS	0	-0.049	-0.013	52.512	0.061	0.061	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.826	-0.906	54.110	-5.636	-5.636	0.000	0.000	0.000	0.000
168	A	172	VAL	0	-0.010	-0.016	56.407	0.095	0.095	0.000	0.000	0.000	0.000
169	A	173	CYS	0	-0.054	-0.034	54.675	0.015	0.015	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.002	0.017	56.245	0.019	0.019	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.845	-0.930	51.170	-6.213	-6.213	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.007	0.001	47.306	0.036	0.036	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.046	-0.021	47.369	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.792	0.886	40.335	7.834	7.834	0.000	0.000	0.000	0.000
175	A	179	PRO	0	0.003	-0.035	39.635	0.122	0.122	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.008	0.018	40.726	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.025	-0.014	34.985	-0.173	-0.173	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.005	-0.004	35.484	0.168	0.168	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.017	-0.025	35.648	-0.263	-0.263	0.000	0.000	0.000	0.000
180	A	184	PHE	0	-0.027	-0.025	31.007	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.050	0.017	36.875	0.171	0.171	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.836	-0.896	39.273	-7.585	-7.585	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.913	-0.946	38.843	-7.875	-7.875	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.062	-0.043	33.252	-0.115	-0.115	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.015	0.013	36.891	0.195	0.195	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.852	-0.929	38.745	-7.562	-7.562	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.028	0.012	38.843	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.011	0.017	31.148	-0.269	-0.269	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.037	0.000	35.440	-0.290	-0.290	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.937	-0.958	37.547	-7.535	-7.535	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.051	-0.056	35.609	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	196	TRP	0	0.026	0.007	29.095	-0.292	-0.292	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.005	0.014	34.416	-0.109	-0.109	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.026	-0.016	37.358	-0.123	-0.123	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.756	-0.845	32.031	-9.594	-9.594	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.031	-0.025	33.096	-0.261	-0.261	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.897	-0.942	34.100	-8.133	-8.133	0.000	0.000	0.000	0.000
198	A	202	TRP	0	-0.014	-0.024	30.000	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.004	-0.009	28.729	-0.148	-0.148	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.877	0.930	32.433	8.459	8.459	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.881	-0.940	34.967	-7.993	-7.993	0.000	0.000	0.000	0.000
202	A	206	LYS	0	0.042	0.023	32.210	0.081	0.081	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.041	-0.001	30.346	-0.125	-0.125	0.000	0.000	0.000	0.000
204	A	208	THR	0	-0.014	0.011	33.529	0.095	0.095	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.007	-0.009	37.312	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.009	-0.031	38.278	0.305	0.305	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.018	0.043	35.572	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	212	LYS	1	0.795	0.882	36.238	7.713	7.713	0.000	0.000	0.000	0.000
209	A	213	HIS	0	0.018	0.015	31.910	0.125	0.125	0.000	0.000	0.000	0.000
210	A	214	PRO	0	-0.026	-0.005	33.205	-0.126	-0.126	0.000	0.000	0.000	0.000
211	A	215	GLN	0	0.010	0.008	29.322	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.068	-0.039	23.841	-0.267	-0.267	0.000	0.000	0.000	0.000
213	A	217	PRO	0	0.008	0.001	26.462	-0.329	-0.329	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.019	-0.010	20.133	-0.447	-0.447	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.031	0.015	22.941	0.378	0.378	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.036	-0.020	17.946	-0.838	-0.838	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.025	0.010	19.340	0.520	0.520	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.021	-0.023	16.846	-1.193	-1.193	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.040	0.028	17.070	0.812	0.812	0.000	0.000	0.000	0.000
220	A	224	THR	0	0.010	0.000	18.386	0.841	0.841	0.000	0.000	0.000	0.000
221	A	225	SER	0	0.006	-0.008	19.190	-0.573	-0.573	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.061	-0.034	20.577	0.080	0.080	0.000	0.000	0.000	0.000
223	A	227	ALA	0	0.014	0.003	23.142	0.184	0.184	0.000	0.000	0.000	0.000
224	A	228	VAL	0	0.033	0.026	25.450	0.311	0.311	0.000	0.000	0.000	0.000
225	A	229	TYR	0	-0.068	-0.035	27.978	-0.133	-0.133	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.086	0.040	31.118	0.099	0.099	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.013	0.019	25.087	-0.187	-0.187	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.038	-0.031	25.967	-0.304	-0.304	0.000	0.000	0.000	0.000
229	A	233	SER	0	0.018	-0.006	26.513	-0.199	-0.199	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.016	0.027	27.177	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.001	-0.034	22.973	-0.117	-0.117	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.904	-0.913	25.160	-11.414	-11.414	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.873	-0.927	27.337	-9.559	-9.559	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.029	0.015	24.524	0.198	0.198	0.000	0.000	0.000	0.000
235	A	239	PRO	0	0.021	0.014	28.284	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.956	0.960	27.243	10.623	10.623	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.870	0.933	26.961	9.312	9.312	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.027	0.030	25.514	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.863	0.945	17.859	16.127	16.127	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.757	0.812	20.363	14.319	14.319	0.000	0.000	0.000	0.000
241	A	245	VAL	0	-0.021	-0.025	15.194	-0.820	-0.820	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.010	0.016	14.959	0.724	0.724	0.000	0.000	0.000	0.000
243	A	247	CYS	0	-0.047	-0.011	13.181	-2.231	-2.231	0.000	0.000	0.000	0.000
244	A	248	ASN	0	0.039	-0.015	12.816	1.845	1.845	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.019	0.018	10.491	-1.770	-1.770	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.888	-0.929	10.801	-24.109	-24.109	0.000	0.000	0.000	0.000
247	A	251	THR	0	0.002	0.006	12.792	0.412	0.412	0.000	0.000	0.000	0.000
248	A	252	VAL	0	-0.021	-0.010	14.703	0.781	0.781	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.127	0.055	18.494	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.717	-0.841	21.573	-13.052	-13.052	0.000	0.000	0.000	0.000
251	A	255	PHE	0	-0.010	0.002	17.089	-0.128	-0.128	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.839	0.906	16.943	16.166	16.166	0.000	0.000	0.000	0.000
253	A	257	ALA	0	-0.025	0.004	19.005	0.087	0.087	0.000	0.000	0.000	0.000
254	A	258	ASN	0	-0.041	-0.031	22.568	0.287	0.287	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.897	0.971	15.089	19.256	19.256	0.000	0.000	0.000	0.000
256	A	260	ARG	1	0.829	0.902	20.179	12.961	12.961	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.006	-0.020	19.336	-0.843	-0.843	0.000	0.000	0.000	0.000
258	A	262	THR	0	0.013	0.006	18.852	-0.744	-0.744	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.775	-0.822	17.373	-15.788	-15.788	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.079	-0.046	12.173	-0.877	-0.877	0.000	0.000	0.000	0.000
261	A	265	ILE	0	0.001	-0.002	11.004	1.010	1.010	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.042	-0.030	9.149	-2.425	-2.425	0.000	0.000	0.000	0.000
263	A	267	HIS	0	-0.009	-0.006	6.843	-1.050	-1.050	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.049	-0.028	7.245	-3.759	-3.759	0.000	0.000	0.000	0.000
265	A	269	TYR	0	0.053	0.025	9.424	2.722	2.722	0.000	0.000	0.000	0.000
266	A	270	SER	0	0.051	0.006	12.660	-0.281	-0.281	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.758	-0.852	15.742	-15.419	-15.419	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.820	-0.921	11.750	-21.049	-21.049	0.000	0.000	0.000	0.000
269	A	273	PHE	0	-0.033	-0.030	12.421	-0.364	-0.364	0.000	0.000	0.000	0.000
270	A	274	ALA	0	0.024	0.008	13.684	0.545	0.545	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.845	-0.905	15.744	-17.062	-17.062	0.000	0.000	0.000	0.000
272	A	276	GLN	0	0.037	0.032	9.055	-0.215	-0.215	0.000	0.000	0.000	0.000
273	A	277	LEU	0	-0.028	-0.021	14.747	0.547	0.547	0.000	0.000	0.000	0.000
274	A	278	VAL	0	0.012	0.006	17.232	0.818	0.818	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.865	-0.909	16.941	-15.474	-15.474	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.805	-0.883	14.862	-19.339	-19.339	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.073	-0.054	18.213	0.616	0.616	0.000	0.000	0.000	0.000
278	A	282	GLY	0	-0.063	-0.004	21.468	0.622	0.622	0.000	0.000	0.000	0.000
279	A	283	TRP	0	-0.034	-0.039	23.128	0.633	0.633	0.000	0.000	0.000	0.000
280	A	284	GLN	0	0.044	-0.006	21.435	0.881	0.881	0.000	0.000	0.000	0.000
281	A	285	GLU	-1	-0.875	-0.922	24.894	-9.731	-9.731	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.810	-0.904	28.394	-10.075	-10.075	0.000	0.000	0.000	0.000
283	A	287	PHE	0	0.007	-0.002	21.432	0.031	0.031	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.897	-0.947	26.451	-11.765	-11.765	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.772	0.881	28.072	9.974	9.974	0.000	0.000	0.000	0.000
286	A	290	ILE	0	-0.049	-0.007	27.915	0.233	0.233	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.058	-0.035	23.608	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	292	THR	0	-0.116	-0.066	28.219	0.163	0.163	0.000	0.000	0.000	0.000
289	A	293	ALA	-1	-0.971	-0.958	31.642	-8.939	-8.939	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)