FMO DATABASE

FMODB ID: 7NN5K

Calculation Name: 4BKX-B-Xray547

Preferred Name: Histone deacetylase 1

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion | acetate ion | zinc ion | potassium ion

Ligand 3-letter code: SO4 | ACT | ZN | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BKX

Chain ID: B

ChEMBL ID: CHEMBL325

UniProt ID: Q13547

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	369
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6689818.560542
FMO2-HF: Nuclear repulsion	6538280.687087
FMO2-HF: Total energy	-151537.873456
FMO2-MP2: Total energy	-151971.155342

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-297.403	-294.783	25.269	-13.297	-14.592	-0.144

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.696 / q_NPA : 1.835

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	10	LYS	1	0.879	0.953	3.428	47.774	49.595	0.012	-0.880	-0.954	-0.004
282	A	289	LYS	1	0.802	0.891	4.697	87.627	87.685	-0.001	-0.001	-0.056	0.000
313	A	320	LEU	0	-0.004	-0.009	3.764	-8.798	-7.998	0.000	-0.418	-0.382	-0.002
314	A	321	ASP	-1	-0.842	-0.903	1.752	-199.378	-198.682	15.967	-8.259	-8.403	-0.101
315	A	322	THR	0	-0.091	-0.051	1.952	-22.826	-23.708	9.286	-3.677	-4.727	-0.037
316	A	323	GLU	-1	-0.882	-0.931	4.018	-44.511	-44.384	0.005	-0.062	-0.070	0.000
4	A	11	VAL	0	0.032	0.016	5.632	5.320	5.320	0.000	0.000	0.000	0.000
5	A	12	CYS	0	-0.063	-0.013	8.223	2.186	2.186	0.000	0.000	0.000	0.000
6	A	13	TYR	0	0.039	0.015	11.691	1.101	1.101	0.000	0.000	0.000	0.000
7	A	14	TYR	0	0.008	-0.001	14.155	0.750	0.750	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.013	0.000	17.963	0.519	0.519	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.825	-0.938	20.339	-23.207	-23.207	0.000	0.000	0.000	0.000
10	A	17	GLY	0	-0.008	-0.002	23.822	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.884	-0.935	25.593	-19.998	-19.998	0.000	0.000	0.000	0.000
12	A	19	VAL	0	-0.039	-0.026	23.668	0.483	0.483	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.050	-0.032	26.442	0.243	0.243	0.000	0.000	0.000	0.000
14	A	21	ASN	0	-0.016	-0.017	27.080	0.193	0.193	0.000	0.000	0.000	0.000
15	A	22	TYR	0	-0.027	-0.003	29.983	0.378	0.378	0.000	0.000	0.000	0.000
16	A	23	TYR	0	-0.021	-0.029	31.748	-0.308	-0.308	0.000	0.000	0.000	0.000
17	A	24	TYR	0	0.017	-0.013	31.212	0.193	0.193	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.057	0.025	35.767	0.448	0.448	0.000	0.000	0.000	0.000
19	A	26	GLN	0	-0.007	-0.002	37.813	-0.262	-0.262	0.000	0.000	0.000	0.000
20	A	27	GLY	0	-0.023	-0.013	38.920	0.173	0.173	0.000	0.000	0.000	0.000
21	A	28	HIS	0	0.006	0.032	34.429	0.159	0.159	0.000	0.000	0.000	0.000
22	A	29	PRO	0	-0.008	-0.003	33.089	-0.390	-0.390	0.000	0.000	0.000	0.000
23	A	30	MET	0	-0.018	0.006	28.090	-0.813	-0.813	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.919	0.944	29.552	18.334	18.334	0.000	0.000	0.000	0.000
25	A	32	PRO	0	0.050	0.024	27.106	-0.791	-0.791	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.034	0.033	25.742	-0.913	-0.913	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.860	0.924	23.664	22.838	22.838	0.000	0.000	0.000	0.000
28	A	35	ILE	0	0.007	0.021	20.965	-1.281	-1.281	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.942	0.974	20.596	21.141	21.141	0.000	0.000	0.000	0.000
30	A	37	MET	0	-0.040	-0.008	21.609	-0.361	-0.361	0.000	0.000	0.000	0.000
31	A	38	THR	0	0.011	-0.008	16.295	-0.967	-0.967	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.051	-0.020	16.926	-1.317	-1.317	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.030	0.008	17.480	-1.460	-1.460	0.000	0.000	0.000	0.000
34	A	41	LEU	0	0.024	0.024	16.461	-0.750	-0.750	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.005	-0.005	11.597	-2.019	-2.019	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.014	-0.001	13.312	-2.753	-2.753	0.000	0.000	0.000	0.000
37	A	44	ASN	0	-0.005	-0.008	15.399	-0.850	-0.850	0.000	0.000	0.000	0.000
38	A	45	TYR	0	0.009	-0.003	11.879	0.136	0.136	0.000	0.000	0.000	0.000
39	A	46	GLY	0	-0.067	-0.026	11.651	-2.765	-2.765	0.000	0.000	0.000	0.000
40	A	47	LEU	0	-0.019	-0.023	7.257	-4.059	-4.059	0.000	0.000	0.000	0.000
41	A	48	TYR	0	0.024	0.005	9.529	-3.585	-3.585	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.935	0.959	10.562	40.107	40.107	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.875	0.950	5.471	66.774	66.774	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.032	0.003	6.507	-7.402	-7.402	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.863	-0.939	8.981	-45.609	-45.609	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.035	-0.011	11.545	1.218	1.218	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.019	-0.002	13.650	2.511	2.511	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.932	0.972	17.714	23.673	23.673	0.000	0.000	0.000	0.000
49	A	56	PRO	0	-0.065	-0.015	20.878	0.174	0.174	0.000	0.000	0.000	0.000
50	A	57	HIS	0	-0.006	-0.011	22.806	1.465	1.465	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.868	0.922	26.263	19.189	19.189	0.000	0.000	0.000	0.000
52	A	59	ALA	0	0.055	0.045	27.683	0.280	0.280	0.000	0.000	0.000	0.000
53	A	60	ASN	0	0.001	-0.005	29.382	0.516	0.516	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.042	-0.004	32.991	-0.158	-0.158	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.929	-0.946	33.889	-17.296	-17.296	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.899	-0.957	28.142	-21.730	-21.730	0.000	0.000	0.000	0.000
57	A	64	MET	0	-0.025	-0.015	31.216	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	65	THR	0	0.015	-0.008	33.040	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.906	0.972	29.861	20.577	20.577	0.000	0.000	0.000	0.000
60	A	67	TYR	0	-0.019	-0.004	32.480	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	68	HIS	0	-0.007	0.007	33.402	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.016	0.007	36.750	0.233	0.233	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.854	-0.933	40.256	-15.481	-15.481	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.918	-0.972	41.673	-14.226	-14.226	0.000	0.000	0.000	0.000
65	A	72	TYR	0	-0.013	-0.007	37.038	0.304	0.304	0.000	0.000	0.000	0.000
66	A	73	ILE	0	0.013	0.004	35.701	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.842	0.918	39.259	13.648	13.648	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.012	0.014	41.909	0.146	0.146	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.013	0.005	36.444	0.055	0.055	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.911	0.965	38.775	15.196	15.196	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.040	-0.027	40.266	0.288	0.288	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.044	-0.008	41.379	0.329	0.329	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.837	0.894	42.178	13.420	13.420	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.038	0.002	42.525	0.283	0.283	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.802	-0.879	45.515	-13.343	-13.343	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.008	0.014	46.509	0.304	0.304	0.000	0.000	0.000	0.000
77	A	84	MET	0	0.000	0.000	45.192	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	85	SER	0	0.017	-0.004	48.480	0.004	0.004	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.946	-0.965	51.709	-12.133	-12.133	0.000	0.000	0.000	0.000
80	A	87	TYR	0	0.001	-0.015	47.362	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.013	0.011	49.477	-0.111	-0.111	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.957	0.971	50.374	11.185	11.185	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.005	-0.005	47.468	-0.304	-0.304	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.016	0.008	45.423	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	92	GLN	0	0.000	0.011	45.620	-0.155	-0.155	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.910	0.957	44.672	13.917	13.917	0.000	0.000	0.000	0.000
87	A	94	PHE	0	-0.014	-0.015	42.510	-0.145	-0.145	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.016	-0.004	40.318	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.043	-0.011	39.796	-0.297	-0.297	0.000	0.000	0.000	0.000
90	A	97	GLY	0	-0.029	-0.042	41.977	0.392	0.392	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.955	-0.962	43.092	-13.822	-13.822	0.000	0.000	0.000	0.000
92	A	99	ASP	-1	-0.812	-0.908	38.868	-16.536	-16.536	0.000	0.000	0.000	0.000
93	A	100	CYS	0	-0.062	-0.003	37.174	-0.757	-0.757	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.015	0.030	37.321	0.275	0.275	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.034	0.010	39.159	-0.360	-0.360	0.000	0.000	0.000	0.000
96	A	103	PHE	0	-0.024	-0.006	33.755	0.126	0.126	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.858	-0.942	39.436	-15.494	-15.494	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.009	0.001	36.262	-0.448	-0.448	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.035	0.001	35.073	-0.548	-0.548	0.000	0.000	0.000	0.000
100	A	107	PHE	0	0.052	0.015	34.546	-0.545	-0.545	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.802	-0.884	32.485	-18.801	-18.801	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.012	0.011	27.650	-0.835	-0.835	0.000	0.000	0.000	0.000
103	A	110	CYS	0	-0.002	0.000	29.282	-0.808	-0.808	0.000	0.000	0.000	0.000
104	A	111	GLN	0	-0.039	-0.030	29.559	-0.436	-0.436	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.006	0.000	26.219	-0.760	-0.760	0.000	0.000	0.000	0.000
106	A	113	SER	0	-0.036	-0.023	25.111	-1.045	-1.045	0.000	0.000	0.000	0.000
107	A	114	THR	0	0.011	-0.022	24.656	-0.911	-0.911	0.000	0.000	0.000	0.000
108	A	115	GLY	0	0.021	0.017	24.903	-0.659	-0.659	0.000	0.000	0.000	0.000
109	A	116	GLY	0	-0.016	-0.012	21.099	-0.885	-0.885	0.000	0.000	0.000	0.000
110	A	117	SER	0	0.008	0.000	20.040	-2.118	-2.118	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.003	0.015	21.342	-0.842	-0.842	0.000	0.000	0.000	0.000
112	A	119	ALA	0	-0.013	-0.004	20.817	-0.556	-0.556	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.020	-0.039	16.794	-1.168	-1.168	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.035	0.023	17.421	-1.558	-1.558	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.008	-0.007	19.651	-0.466	-0.466	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.818	0.916	14.261	35.124	35.124	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.011	0.000	13.363	-1.532	-1.532	0.000	0.000	0.000	0.000
118	A	125	ASN	0	-0.050	-0.040	16.197	-1.054	-1.054	0.000	0.000	0.000	0.000
119	A	126	LYS	1	0.876	0.937	18.035	27.181	27.181	0.000	0.000	0.000	0.000
120	A	127	GLN	0	-0.016	-0.003	13.601	-1.023	-1.023	0.000	0.000	0.000	0.000
121	A	128	GLN	0	0.043	0.034	13.017	-1.272	-1.272	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.029	-0.039	9.861	-3.348	-3.348	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.838	-0.890	6.415	-73.673	-73.673	0.000	0.000	0.000	0.000
124	A	131	ILE	0	0.004	-0.002	7.412	3.542	3.542	0.000	0.000	0.000	0.000
125	A	132	ALA	0	-0.034	-0.008	10.553	-0.725	-0.725	0.000	0.000	0.000	0.000
126	A	133	VAL	0	0.016	0.013	11.784	0.457	0.457	0.000	0.000	0.000	0.000
127	A	134	ASN	0	0.009	-0.019	14.887	0.685	0.685	0.000	0.000	0.000	0.000
128	A	135	TRP	0	-0.005	-0.018	13.335	1.307	1.307	0.000	0.000	0.000	0.000
129	A	136	ALA	0	0.008	0.003	19.264	1.152	1.152	0.000	0.000	0.000	0.000
130	A	137	GLY	0	0.031	0.043	21.810	1.337	1.337	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.012	-0.025	23.064	-0.424	-0.424	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.025	-0.024	23.994	0.575	0.575	0.000	0.000	0.000	0.000
133	A	140	HIS	1	0.787	0.856	26.911	22.656	22.656	0.000	0.000	0.000	0.000
134	A	141	HIS	0	0.005	-0.018	28.758	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.011	0.017	31.978	0.594	0.594	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.914	0.963	33.833	16.758	16.758	0.000	0.000	0.000	0.000
137	A	144	LYS	1	0.951	0.986	36.649	16.341	16.341	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.041	-0.052	37.778	0.092	0.092	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.949	-0.971	39.408	-14.710	-14.710	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.008	0.008	37.175	-0.548	-0.548	0.000	0.000	0.000	0.000
141	A	148	SER	0	0.076	0.021	36.187	0.380	0.380	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.066	0.040	34.499	-0.596	-0.596	0.000	0.000	0.000	0.000
143	A	150	PHE	0	-0.012	-0.028	31.834	-0.713	-0.713	0.000	0.000	0.000	0.000
144	A	151	CYS	0	-0.072	-0.002	30.852	-0.781	-0.781	0.000	0.000	0.000	0.000
145	A	152	TYR	0	0.023	-0.016	32.840	0.243	0.243	0.000	0.000	0.000	0.000
146	A	153	VAL	0	0.020	0.003	30.657	0.402	0.402	0.000	0.000	0.000	0.000
147	A	154	ASN	0	-0.012	-0.018	29.125	-1.303	-1.303	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.720	-0.837	24.325	-25.328	-25.328	0.000	0.000	0.000	0.000
149	A	156	ILE	0	0.009	0.024	23.737	-0.803	-0.803	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.001	0.012	25.565	-0.529	-0.529	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.018	-0.004	27.645	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.007	-0.002	22.120	-0.273	-0.273	0.000	0.000	0.000	0.000
153	A	160	ILE	0	0.005	-0.007	23.327	-0.681	-0.681	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.004	0.000	24.719	0.021	0.021	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.787	-0.880	23.798	-23.242	-23.242	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.041	0.003	19.070	-0.264	-0.264	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.010	0.000	22.704	-0.222	-0.222	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.771	0.888	25.478	23.607	23.607	0.000	0.000	0.000	0.000
159	A	166	TYR	0	-0.033	-0.015	20.987	0.422	0.422	0.000	0.000	0.000	0.000
160	A	167	HIS	1	0.822	0.931	16.974	30.895	30.895	0.000	0.000	0.000	0.000
161	A	168	GLN	0	0.017	0.012	22.122	0.988	0.988	0.000	0.000	0.000	0.000
162	A	169	ARG	1	0.907	0.962	23.266	25.119	25.119	0.000	0.000	0.000	0.000
163	A	170	VAL	0	-0.005	0.002	20.815	-1.564	-1.564	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.006	0.004	19.214	1.012	1.012	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.029	-0.060	20.731	-1.540	-1.540	0.000	0.000	0.000	0.000
166	A	173	ILE	0	0.005	-0.004	18.323	0.528	0.528	0.000	0.000	0.000	0.000
167	A	174	ASP	-1	-0.746	-0.838	22.101	-24.649	-24.649	0.000	0.000	0.000	0.000
168	A	175	ILE	0	0.018	0.005	18.372	0.386	0.386	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.773	-0.864	23.016	-22.223	-22.223	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.044	0.000	25.536	0.400	0.400	0.000	0.000	0.000	0.000
171	A	178	HIS	1	0.791	0.913	28.555	20.395	20.395	0.000	0.000	0.000	0.000
172	A	179	HIS	0	0.053	0.048	29.496	-0.360	-0.360	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.060	0.028	29.052	0.164	0.164	0.000	0.000	0.000	0.000
174	A	181	ASP	-1	-0.818	-0.919	29.843	-18.434	-18.434	0.000	0.000	0.000	0.000
175	A	182	GLY	0	0.020	0.015	32.740	0.351	0.351	0.000	0.000	0.000	0.000
176	A	183	VAL	0	-0.048	-0.035	26.716	0.065	0.065	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.799	-0.887	30.175	-19.533	-19.533	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.883	-0.947	31.815	-16.443	-16.443	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.053	-0.018	31.675	0.369	0.369	0.000	0.000	0.000	0.000
180	A	187	PHE	0	-0.030	-0.034	27.927	-0.101	-0.101	0.000	0.000	0.000	0.000
181	A	188	TYR	0	0.004	-0.008	32.254	0.215	0.215	0.000	0.000	0.000	0.000
182	A	189	THR	0	-0.062	-0.027	34.837	0.183	0.183	0.000	0.000	0.000	0.000
183	A	190	THR	0	-0.041	-0.024	30.759	0.218	0.218	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.741	-0.852	31.205	-19.014	-19.014	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.766	0.866	26.232	21.398	21.398	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.030	-0.020	25.691	-1.093	-1.093	0.000	0.000	0.000	0.000
187	A	194	MET	0	0.001	0.036	25.147	0.374	0.374	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.034	-0.027	25.266	-1.032	-1.032	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.002	-0.004	24.104	0.500	0.500	0.000	0.000	0.000	0.000
190	A	197	SER	0	-0.018	-0.017	25.310	-1.055	-1.055	0.000	0.000	0.000	0.000
191	A	198	PHE	0	-0.030	-0.018	23.784	0.542	0.542	0.000	0.000	0.000	0.000
192	A	199	HIS	0	0.023	0.041	27.440	-1.006	-1.006	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.827	0.919	30.169	17.135	17.135	0.000	0.000	0.000	0.000
194	A	201	TYR	0	-0.033	-0.031	33.077	0.291	0.291	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.020	0.023	36.568	0.146	0.146	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.928	-0.977	39.368	-14.723	-14.723	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.062	-0.051	32.529	-0.354	-0.354	0.000	0.000	0.000	0.000
198	A	205	PHE	0	0.020	0.040	34.399	0.147	0.147	0.000	0.000	0.000	0.000
199	A	206	PRO	0	0.006	-0.012	33.897	-0.596	-0.596	0.000	0.000	0.000	0.000
200	A	207	GLY	0	0.036	0.019	37.068	0.449	0.449	0.000	0.000	0.000	0.000
201	A	208	THR	0	-0.069	-0.050	35.831	0.422	0.422	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.037	0.024	34.482	-0.294	-0.294	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.841	-0.934	35.199	-16.225	-16.225	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.048	-0.031	36.026	-0.329	-0.329	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.876	0.917	36.997	14.627	14.627	0.000	0.000	0.000	0.000
206	A	213	ASP	-1	-0.797	-0.850	35.830	-17.059	-17.059	0.000	0.000	0.000	0.000
207	A	214	ILE	0	0.011	0.016	34.899	-0.499	-0.499	0.000	0.000	0.000	0.000
208	A	215	GLY	0	0.086	0.053	34.943	-0.391	-0.391	0.000	0.000	0.000	0.000
209	A	216	ALA	0	-0.036	-0.028	36.129	0.540	0.540	0.000	0.000	0.000	0.000
210	A	217	GLY	0	-0.002	-0.014	37.885	-0.245	-0.245	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.814	0.882	34.012	17.838	17.838	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.062	0.049	33.676	-0.428	-0.428	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.901	0.962	34.096	15.077	15.077	0.000	0.000	0.000	0.000
214	A	221	TYR	0	-0.036	-0.035	33.234	0.222	0.222	0.000	0.000	0.000	0.000
215	A	222	TYR	0	0.004	0.003	28.750	-0.516	-0.516	0.000	0.000	0.000	0.000
216	A	223	ALA	0	0.008	0.023	29.538	-0.726	-0.726	0.000	0.000	0.000	0.000
217	A	224	VAL	0	-0.030	-0.021	27.864	0.479	0.479	0.000	0.000	0.000	0.000
218	A	225	ASN	0	0.013	-0.025	29.366	-1.012	-1.012	0.000	0.000	0.000	0.000
219	A	226	TYR	0	-0.005	-0.014	28.665	0.245	0.245	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.013	0.027	31.229	-0.295	-0.295	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.029	-0.007	28.920	0.173	0.173	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.882	0.927	33.427	16.791	16.791	0.000	0.000	0.000	0.000
223	A	230	ASP	-1	-0.750	-0.884	33.235	-17.745	-17.745	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.001	-0.018	32.004	0.055	0.055	0.000	0.000	0.000	0.000
225	A	232	ILE	0	-0.068	-0.018	27.576	-0.179	-0.179	0.000	0.000	0.000	0.000
226	A	233	ASP	-1	-0.740	-0.845	27.203	-20.736	-20.736	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.756	-0.855	21.616	-27.098	-27.098	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.916	-0.959	23.196	-24.171	-24.171	0.000	0.000	0.000	0.000
229	A	236	SER	0	-0.052	-0.052	24.684	0.060	0.060	0.000	0.000	0.000	0.000
230	A	237	TYR	0	0.050	0.017	22.094	0.423	0.423	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.830	-0.933	18.734	-31.404	-31.404	0.000	0.000	0.000	0.000
232	A	239	ALA	0	-0.011	-0.007	22.588	-0.455	-0.455	0.000	0.000	0.000	0.000
233	A	240	ILE	0	-0.044	-0.023	25.562	0.578	0.578	0.000	0.000	0.000	0.000
234	A	241	PHE	0	0.037	0.018	18.426	-0.279	-0.279	0.000	0.000	0.000	0.000
235	A	242	LYS	1	0.848	0.931	17.817	31.624	31.624	0.000	0.000	0.000	0.000
236	A	243	PRO	0	-0.030	0.000	21.535	-0.371	-0.371	0.000	0.000	0.000	0.000
237	A	244	VAL	0	0.050	0.025	24.332	0.176	0.176	0.000	0.000	0.000	0.000
238	A	245	MET	0	0.014	0.014	19.782	0.420	0.420	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.036	-0.032	20.224	-1.063	-1.063	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.829	0.915	21.221	21.718	21.718	0.000	0.000	0.000	0.000
241	A	248	VAL	0	0.028	0.010	21.980	0.493	0.493	0.000	0.000	0.000	0.000
242	A	249	MET	0	-0.068	-0.029	16.348	0.300	0.300	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.850	-0.917	20.847	-22.981	-22.981	0.000	0.000	0.000	0.000
244	A	251	MET	0	-0.018	0.009	23.158	0.395	0.395	0.000	0.000	0.000	0.000
245	A	252	PHE	0	0.010	-0.001	22.797	0.309	0.309	0.000	0.000	0.000	0.000
246	A	253	GLN	0	-0.044	-0.017	21.532	-0.524	-0.524	0.000	0.000	0.000	0.000
247	A	254	PRO	0	-0.013	0.000	18.694	0.288	0.288	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.011	-0.025	17.957	-0.824	-0.824	0.000	0.000	0.000	0.000
249	A	256	ALA	0	-0.021	-0.016	16.392	-1.187	-1.187	0.000	0.000	0.000	0.000
250	A	257	VAL	0	0.024	0.014	15.586	1.685	1.685	0.000	0.000	0.000	0.000
251	A	258	VAL	0	-0.016	-0.006	16.846	-1.593	-1.593	0.000	0.000	0.000	0.000
252	A	259	LEU	0	0.000	0.001	15.533	0.859	0.859	0.000	0.000	0.000	0.000
253	A	260	GLN	0	-0.006	0.014	18.623	-1.724	-1.724	0.000	0.000	0.000	0.000
254	A	261	CYS	0	-0.032	-0.010	17.187	-0.650	-0.650	0.000	0.000	0.000	0.000
255	A	262	GLY	0	0.049	0.020	19.696	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	263	SER	0	-0.029	-0.026	21.191	-0.615	-0.615	0.000	0.000	0.000	0.000
257	A	264	ASP	-1	-0.793	-0.919	22.854	-21.685	-21.685	0.000	0.000	0.000	0.000
258	A	265	SER	0	-0.047	-0.028	23.843	0.511	0.511	0.000	0.000	0.000	0.000
259	A	266	LEU	0	-0.049	-0.028	20.610	-0.346	-0.346	0.000	0.000	0.000	0.000
260	A	267	SER	0	0.020	0.001	24.732	1.140	1.140	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.013	-0.007	26.578	-0.433	-0.433	0.000	0.000	0.000	0.000
262	A	269	ASP	-1	-0.739	-0.861	27.532	-20.931	-20.931	0.000	0.000	0.000	0.000
263	A	270	ARG	1	0.923	0.953	29.146	18.608	18.608	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.008	-0.002	31.448	0.550	0.550	0.000	0.000	0.000	0.000
265	A	272	GLY	0	-0.002	0.023	29.900	0.244	0.244	0.000	0.000	0.000	0.000
266	A	273	CYS	0	-0.055	-0.028	30.961	0.210	0.210	0.000	0.000	0.000	0.000
267	A	274	PHE	0	0.026	0.012	26.806	0.197	0.197	0.000	0.000	0.000	0.000
268	A	275	ASN	0	0.023	0.026	28.101	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.009	0.030	22.613	-0.325	-0.325	0.000	0.000	0.000	0.000
270	A	277	THR	0	-0.032	-0.059	20.439	-0.244	-0.244	0.000	0.000	0.000	0.000
271	A	278	ILE	0	-0.019	-0.016	15.932	-0.739	-0.739	0.000	0.000	0.000	0.000
272	A	279	LYS	1	0.961	0.986	12.714	36.150	36.150	0.000	0.000	0.000	0.000
273	A	280	GLY	0	0.004	0.012	16.153	-1.694	-1.694	0.000	0.000	0.000	0.000
274	A	281	HIS	1	0.835	0.892	17.838	29.078	29.078	0.000	0.000	0.000	0.000
275	A	282	ALA	0	0.042	0.013	13.025	-0.885	-0.885	0.000	0.000	0.000	0.000
276	A	283	LYS	1	0.815	0.912	13.622	36.234	36.234	0.000	0.000	0.000	0.000
277	A	284	CYS	0	-0.041	-0.008	15.341	-0.356	-0.356	0.000	0.000	0.000	0.000
278	A	285	VAL	0	0.061	0.022	11.597	-0.729	-0.729	0.000	0.000	0.000	0.000
279	A	286	GLU	-1	-0.912	-0.949	9.986	-51.017	-51.017	0.000	0.000	0.000	0.000
280	A	287	PHE	0	-0.032	-0.013	11.846	-2.102	-2.102	0.000	0.000	0.000	0.000
281	A	288	VAL	0	0.033	0.024	13.890	-0.368	-0.368	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.096	-0.053	9.383	-2.949	-2.949	0.000	0.000	0.000	0.000
284	A	291	PHE	0	0.026	0.004	10.676	-0.480	-0.480	0.000	0.000	0.000	0.000
285	A	292	ASN	0	-0.060	-0.024	6.974	-6.968	-6.968	0.000	0.000	0.000	0.000
286	A	293	LEU	0	0.056	0.044	9.690	0.388	0.388	0.000	0.000	0.000	0.000
287	A	294	PRO	0	-0.040	-0.025	11.878	-1.810	-1.810	0.000	0.000	0.000	0.000
288	A	295	MET	0	0.000	0.013	10.992	3.549	3.549	0.000	0.000	0.000	0.000
289	A	296	LEU	0	-0.004	-0.008	13.644	-1.817	-1.817	0.000	0.000	0.000	0.000
290	A	297	MET	0	-0.032	-0.003	11.560	-0.135	-0.135	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.011	-0.005	16.131	0.312	0.312	0.000	0.000	0.000	0.000
292	A	299	GLY	0	0.065	0.033	19.177	-0.507	-0.507	0.000	0.000	0.000	0.000
293	A	300	GLY	0	0.068	0.016	20.840	0.004	0.004	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.028	0.023	24.259	0.312	0.312	0.000	0.000	0.000	0.000
295	A	302	GLY	0	-0.032	-0.008	24.556	-1.182	-1.182	0.000	0.000	0.000	0.000
296	A	303	TYR	0	-0.003	-0.035	26.087	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	304	THR	0	-0.077	-0.054	26.898	0.828	0.828	0.000	0.000	0.000	0.000
298	A	305	ILE	0	0.011	-0.010	25.390	-0.843	-0.843	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.953	0.988	23.776	19.534	19.534	0.000	0.000	0.000	0.000
300	A	307	ASN	0	0.042	0.011	22.231	-1.084	-1.084	0.000	0.000	0.000	0.000
301	A	308	VAL	0	0.015	0.025	20.813	-1.034	-1.034	0.000	0.000	0.000	0.000
302	A	309	ALA	0	0.012	0.017	19.447	-1.342	-1.342	0.000	0.000	0.000	0.000
303	A	310	ARG	1	0.813	0.915	17.670	23.333	23.333	0.000	0.000	0.000	0.000
304	A	311	CYS	0	-0.041	-0.005	16.179	-2.432	-2.432	0.000	0.000	0.000	0.000
305	A	312	TRP	0	0.050	0.016	15.162	-1.860	-1.860	0.000	0.000	0.000	0.000
306	A	313	THR	0	-0.021	-0.008	13.198	-2.868	-2.868	0.000	0.000	0.000	0.000
307	A	314	TYR	0	0.046	0.008	11.154	-3.182	-3.182	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.779	-0.889	10.468	-38.999	-38.999	0.000	0.000	0.000	0.000
309	A	316	THR	0	0.013	-0.019	9.456	-3.005	-3.005	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.002	0.005	6.952	-6.221	-6.221	0.000	0.000	0.000	0.000
311	A	318	VAL	0	0.017	0.019	5.678	-10.754	-10.754	0.000	0.000	0.000	0.000
312	A	319	ALA	0	0.008	0.008	6.579	-7.661	-7.661	0.000	0.000	0.000	0.000
317	A	324	ILE	0	-0.026	-0.015	7.410	-0.381	-0.381	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.006	0.013	10.589	1.327	1.327	0.000	0.000	0.000	0.000
319	A	326	ASN	0	0.066	0.010	14.072	-0.174	-0.174	0.000	0.000	0.000	0.000
320	A	327	GLU	-1	-0.818	-0.886	16.969	-24.557	-24.557	0.000	0.000	0.000	0.000
321	A	328	LEU	0	-0.027	-0.002	17.477	-1.685	-1.685	0.000	0.000	0.000	0.000
322	A	329	PRO	0	-0.017	0.002	16.090	1.134	1.134	0.000	0.000	0.000	0.000
323	A	330	TYR	0	-0.043	-0.044	19.140	0.113	0.113	0.000	0.000	0.000	0.000
324	A	331	ASN	0	-0.025	-0.036	20.842	-0.426	-0.426	0.000	0.000	0.000	0.000
325	A	332	ASP	-1	-0.871	-0.938	22.959	-22.474	-22.474	0.000	0.000	0.000	0.000
326	A	333	TYR	0	0.007	0.002	23.566	0.590	0.590	0.000	0.000	0.000	0.000
327	A	334	PHE	0	-0.017	0.006	22.790	-0.112	-0.112	0.000	0.000	0.000	0.000
328	A	335	GLU	-1	-0.779	-0.891	25.089	-20.604	-20.604	0.000	0.000	0.000	0.000
329	A	336	TYR	0	-0.047	-0.024	26.179	0.638	0.638	0.000	0.000	0.000	0.000
330	A	337	PHE	0	-0.115	-0.061	21.931	0.097	0.097	0.000	0.000	0.000	0.000
331	A	338	GLY	0	-0.001	0.003	25.879	-0.218	-0.218	0.000	0.000	0.000	0.000
332	A	339	PRO	0	0.000	0.001	28.913	0.127	0.127	0.000	0.000	0.000	0.000
333	A	340	ASP	-1	-0.856	-0.931	24.782	-22.656	-22.656	0.000	0.000	0.000	0.000
334	A	341	PHE	0	0.009	0.006	23.934	-0.437	-0.437	0.000	0.000	0.000	0.000
335	A	342	LYS	1	0.831	0.910	20.915	23.396	23.396	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.012	0.006	13.936	0.321	0.321	0.000	0.000	0.000	0.000
337	A	344	HIS	0	-0.013	-0.026	14.266	1.276	1.276	0.000	0.000	0.000	0.000
338	A	345	ILE	0	-0.034	-0.004	19.405	0.948	0.948	0.000	0.000	0.000	0.000
339	A	346	SER	0	0.011	0.004	22.170	-0.776	-0.776	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.012	0.011	24.348	0.188	0.188	0.000	0.000	0.000	0.000
341	A	348	SER	0	-0.016	-0.023	26.774	0.710	0.710	0.000	0.000	0.000	0.000
342	A	349	ASN	0	-0.022	-0.027	30.424	0.065	0.065	0.000	0.000	0.000	0.000
343	A	350	MET	0	-0.024	0.016	32.373	0.265	0.265	0.000	0.000	0.000	0.000
344	A	351	THR	0	0.000	-0.002	33.254	-0.467	-0.467	0.000	0.000	0.000	0.000
345	A	352	ASN	0	0.058	0.023	31.091	0.291	0.291	0.000	0.000	0.000	0.000
346	A	353	GLN	0	0.014	0.007	33.973	0.346	0.346	0.000	0.000	0.000	0.000
347	A	354	ASN	0	-0.082	-0.042	32.604	0.558	0.558	0.000	0.000	0.000	0.000
348	A	355	THR	0	0.032	0.003	33.806	-0.435	-0.435	0.000	0.000	0.000	0.000
349	A	356	ASN	0	0.063	0.024	33.189	-0.542	-0.542	0.000	0.000	0.000	0.000
350	A	357	GLU	-1	-0.839	-0.918	35.278	-16.332	-16.332	0.000	0.000	0.000	0.000
351	A	358	TYR	0	-0.115	-0.071	34.733	0.471	0.471	0.000	0.000	0.000	0.000
352	A	359	LEU	0	0.028	0.016	30.571	-0.118	-0.118	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.763	-0.874	32.527	-19.635	-19.635	0.000	0.000	0.000	0.000
354	A	361	LYS	1	0.915	0.963	34.803	15.031	15.031	0.000	0.000	0.000	0.000
355	A	362	ILE	0	0.014	0.031	32.768	0.334	0.334	0.000	0.000	0.000	0.000
356	A	363	LYS	1	0.859	0.923	28.540	20.444	20.444	0.000	0.000	0.000	0.000
357	A	364	GLN	0	-0.041	-0.040	32.063	-0.206	-0.206	0.000	0.000	0.000	0.000
358	A	365	ARG	1	0.941	0.963	34.496	15.987	15.987	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.012	0.011	29.902	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	367	PHE	0	-0.008	-0.014	26.720	-0.371	-0.371	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.990	-0.986	31.510	-16.257	-16.257	0.000	0.000	0.000	0.000
362	A	369	ASN	0	0.010	-0.017	33.342	0.340	0.340	0.000	0.000	0.000	0.000
363	A	370	LEU	0	0.032	0.005	26.990	-0.040	-0.040	0.000	0.000	0.000	0.000
364	A	371	ARG	1	0.905	0.948	30.614	18.474	18.474	0.000	0.000	0.000	0.000
365	A	372	MET	0	-0.038	-0.003	32.508	0.386	0.386	0.000	0.000	0.000	0.000
366	A	373	LEU	0	-0.011	0.013	28.181	0.201	0.201	0.000	0.000	0.000	0.000
367	A	374	PRO	0	-0.050	-0.015	30.940	0.126	0.126	0.000	0.000	0.000	0.000
368	A	375	HIS	0	-0.088	-0.058	29.246	-0.571	-0.571	0.000	0.000	0.000	0.000
369	A	376	ALA	-1	-0.917	-0.944	29.721	-19.405	-19.405	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)