FMO DATABASE

FMODB ID: 2G8JR

Calculation Name: 2OU2-A-Xray547

Preferred Name: Histone acetyltransferase KAT5

Target Type: SINGLE PROTEIN

Ligand Name: acetyl coenzyme *a | n(6)-acetyllysine

Ligand 3-letter code: ACO | ALY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OU2

Chain ID: A

ChEMBL ID: CHEMBL5750

UniProt ID: Q92993

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3615740.44337
FMO2-HF: Nuclear repulsion	3509484.963131
FMO2-HF: Total energy	-106255.480239
FMO2-MP2: Total energy	-106563.338545

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:178:LYS)

Summations of interaction energy for fragment #1(A:178:LYS)

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.
-104.473	-90.806	19.111	-14.436	-18.344	-0.163

Interaction energy analysis for fragmet #1(A:178:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.719 / q_NPA : 1.851

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	180	ILE	0	0.078	0.061	3.523	5.960	9.404	-0.003	-1.608	-1.834	-0.008
4	A	181	GLU	-1	-0.938	-0.973	2.254	-105.659	-104.323	4.040	-1.947	-3.429	-0.025
5	A	182	CYS	-1	-0.803	-0.826	3.365	-65.738	-64.769	0.008	-0.489	-0.488	-0.005
14	A	191	LYS	1	0.911	0.891	3.113	67.290	67.703	0.011	-0.086	-0.339	-0.001
15	A	192	PRO	0	-0.028	-0.001	2.293	1.070	2.683	0.732	-0.704	-1.640	-0.003
16	A	193	TRP	0	-0.005	0.003	1.792	-43.061	-43.957	10.544	-5.350	-4.298	-0.071
17	A	194	TYR	0	0.020	0.015	2.757	-18.265	-14.652	0.643	-1.957	-2.299	-0.022
18	A	195	PHE	0	-0.029	-0.025	2.351	-20.744	-16.501	2.741	-3.235	-3.750	-0.027
19	A	196	SER	0	-0.013	-0.017	2.805	13.885	12.817	0.395	0.940	-0.267	-0.001
6	A	183	ILE	0	0.025	0.026	6.211	2.950	2.950	0.000	0.000	0.000	0.000
7	A	184	GLU	-1	-0.812	-0.898	8.809	-35.115	-35.115	0.000	0.000	0.000	0.000
8	A	185	LEU	0	0.011	0.006	12.326	0.943	0.943	0.000	0.000	0.000	0.000
9	A	186	GLY	0	0.030	0.018	14.539	0.854	0.854	0.000	0.000	0.000	0.000
10	A	187	ARG	1	0.910	0.952	17.274	28.279	28.279	0.000	0.000	0.000	0.000
11	A	188	HIS	0	-0.016	-0.009	13.164	-0.474	-0.474	0.000	0.000	0.000	0.000
12	A	189	ARG	1	0.819	0.860	9.360	43.371	43.371	0.000	0.000	0.000	0.000
13	A	190	LEU	0	-0.018	-0.015	8.266	0.841	0.841	0.000	0.000	0.000	0.000
20	A	197	PRO	0	0.010	0.025	6.321	-2.741	-2.741	0.000	0.000	0.000	0.000
21	A	198	TYR	0	0.035	0.002	8.430	6.696	6.696	0.000	0.000	0.000	0.000
22	A	199	PRO	0	0.027	0.009	10.551	-1.622	-1.622	0.000	0.000	0.000	0.000
23	A	200	GLN	0	0.103	0.065	10.304	-4.627	-4.627	0.000	0.000	0.000	0.000
24	A	201	GLU	-1	-0.873	-0.944	12.053	-39.220	-39.220	0.000	0.000	0.000	0.000
25	A	202	LEU	0	-0.059	-0.047	12.566	1.980	1.980	0.000	0.000	0.000	0.000
26	A	203	THR	0	-0.090	-0.053	7.568	-3.745	-3.745	0.000	0.000	0.000	0.000
27	A	204	THR	0	0.004	0.010	7.606	-4.428	-4.428	0.000	0.000	0.000	0.000
28	A	205	LEU	0	-0.042	-0.004	9.887	4.503	4.503	0.000	0.000	0.000	0.000
29	A	206	PRO	0	0.015	0.002	8.780	-4.674	-4.674	0.000	0.000	0.000	0.000
30	A	207	VAL	0	-0.017	-0.013	8.986	-2.529	-2.529	0.000	0.000	0.000	0.000
31	A	208	LEU	0	-0.035	0.008	9.060	3.476	3.476	0.000	0.000	0.000	0.000
32	A	209	TYR	0	0.010	-0.002	10.791	-0.479	-0.479	0.000	0.000	0.000	0.000
33	A	210	LEU	0	0.023	0.001	11.679	1.112	1.112	0.000	0.000	0.000	0.000
34	A	211	CYS	0	-0.068	-0.014	15.040	1.472	1.472	0.000	0.000	0.000	0.000
35	A	212	GLU	-1	-0.835	-0.916	17.763	-28.672	-28.672	0.000	0.000	0.000	0.000
36	A	213	PHE	0	0.019	0.013	18.698	0.159	0.159	0.000	0.000	0.000	0.000
37	A	214	CYS	0	-0.006	0.002	21.019	0.162	0.162	0.000	0.000	0.000	0.000
38	A	215	LEU	0	0.027	0.012	15.934	-0.301	-0.301	0.000	0.000	0.000	0.000
39	A	216	LYS	1	0.959	0.989	16.405	26.587	26.587	0.000	0.000	0.000	0.000
40	A	217	TYR	0	0.050	0.025	13.833	-0.318	-0.318	0.000	0.000	0.000	0.000
41	A	218	GLY	0	-0.030	-0.023	15.202	2.140	2.140	0.000	0.000	0.000	0.000
42	A	219	ARG	1	0.946	0.956	14.921	33.518	33.518	0.000	0.000	0.000	0.000
43	A	220	SER	0	-0.001	-0.018	16.197	0.085	0.085	0.000	0.000	0.000	0.000
44	A	221	LEU	0	0.086	0.049	17.901	0.644	0.644	0.000	0.000	0.000	0.000
45	A	222	LYS	1	0.968	0.991	19.093	23.760	23.760	0.000	0.000	0.000	0.000
46	A	223	CYS	-1	-0.786	-0.828	20.370	-26.014	-26.014	0.000	0.000	0.000	0.000
47	A	224	LEU	0	0.002	0.016	17.288	0.767	0.767	0.000	0.000	0.000	0.000
48	A	225	GLN	0	0.017	0.001	20.619	1.224	1.224	0.000	0.000	0.000	0.000
49	A	226	ARG	1	0.824	0.851	23.861	24.637	24.637	0.000	0.000	0.000	0.000
50	A	227	HIS	0	-0.025	-0.023	22.111	0.849	0.849	0.000	0.000	0.000	0.000
51	A	228	LEU	0	0.018	-0.017	21.788	0.512	0.512	0.000	0.000	0.000	0.000
52	A	229	THR	0	-0.049	-0.010	25.242	0.860	0.860	0.000	0.000	0.000	0.000
53	A	230	LYS	1	0.881	0.929	27.619	19.777	19.777	0.000	0.000	0.000	0.000
54	A	231	CYS	0	-0.067	-0.011	23.623	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	232	ASP	-1	-0.850	-0.925	26.964	-20.806	-20.806	0.000	0.000	0.000	0.000
56	A	233	LEU	0	-0.028	-0.006	24.616	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	234	ARG	1	0.913	0.939	26.112	21.232	21.232	0.000	0.000	0.000	0.000
58	A	235	HIS	1	0.875	0.943	25.465	21.099	21.099	0.000	0.000	0.000	0.000
59	A	236	PRO	0	0.039	0.027	22.789	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	237	PRO	0	-0.009	0.021	24.255	0.986	0.986	0.000	0.000	0.000	0.000
61	A	238	GLY	0	-0.019	-0.011	27.375	-0.319	-0.319	0.000	0.000	0.000	0.000
62	A	239	ASN	0	0.009	0.003	29.703	0.486	0.486	0.000	0.000	0.000	0.000
63	A	240	GLU	-1	-0.838	-0.898	30.717	-19.847	-19.847	0.000	0.000	0.000	0.000
64	A	241	ILE	0	0.006	0.007	30.740	0.449	0.449	0.000	0.000	0.000	0.000
65	A	242	TYR	0	0.031	0.015	30.398	0.499	0.499	0.000	0.000	0.000	0.000
66	A	243	ARG	1	0.945	0.982	31.257	17.081	17.081	0.000	0.000	0.000	0.000
67	A	244	LYS	1	0.846	0.901	31.881	17.476	17.476	0.000	0.000	0.000	0.000
68	A	245	GLY	0	-0.007	0.004	31.722	-0.440	-0.440	0.000	0.000	0.000	0.000
69	A	246	THR	0	-0.059	-0.056	28.136	0.480	0.480	0.000	0.000	0.000	0.000
70	A	247	ILE	0	-0.008	0.018	26.390	-0.739	-0.739	0.000	0.000	0.000	0.000
71	A	248	SER	0	-0.020	-0.046	27.351	0.855	0.855	0.000	0.000	0.000	0.000
72	A	249	PHE	0	-0.009	-0.014	25.491	-1.271	-1.271	0.000	0.000	0.000	0.000
73	A	250	PHE	0	0.009	-0.006	26.012	0.737	0.737	0.000	0.000	0.000	0.000
74	A	251	GLU	-1	-0.793	-0.878	26.538	-20.846	-20.846	0.000	0.000	0.000	0.000
75	A	252	ILE	0	-0.051	-0.040	23.678	0.489	0.489	0.000	0.000	0.000	0.000
76	A	253	ASP	-1	-0.763	-0.877	26.496	-21.318	-21.318	0.000	0.000	0.000	0.000
77	A	254	GLY	0	0.047	0.011	24.393	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	255	ARG	1	0.946	1.000	24.849	18.962	18.962	0.000	0.000	0.000	0.000
79	A	256	LYS	1	0.891	0.947	27.490	18.852	18.852	0.000	0.000	0.000	0.000
80	A	257	ASN	0	-0.036	-0.013	25.605	0.350	0.350	0.000	0.000	0.000	0.000
81	A	258	LYS	1	0.930	0.991	23.635	21.604	21.604	0.000	0.000	0.000	0.000
82	A	259	SER	0	0.024	0.018	21.378	-1.153	-1.153	0.000	0.000	0.000	0.000
83	A	260	TYR	0	0.029	0.015	20.102	-1.553	-1.553	0.000	0.000	0.000	0.000
84	A	261	SER	0	0.040	0.008	19.460	-1.395	-1.395	0.000	0.000	0.000	0.000
85	A	262	GLN	0	0.029	0.016	17.637	-0.530	-0.530	0.000	0.000	0.000	0.000
86	A	263	ASN	0	-0.040	-0.023	15.719	-2.942	-2.942	0.000	0.000	0.000	0.000
87	A	264	LEU	0	-0.004	0.003	14.590	-2.853	-2.853	0.000	0.000	0.000	0.000
88	A	265	CYS	0	-0.055	-0.022	14.571	-1.971	-1.971	0.000	0.000	0.000	0.000
89	A	266	LEU	0	0.004	0.010	11.019	-2.827	-2.827	0.000	0.000	0.000	0.000
90	A	267	LEU	0	-0.005	0.005	9.963	-5.559	-5.559	0.000	0.000	0.000	0.000
91	A	268	ALA	0	0.008	-0.004	10.138	-3.838	-3.838	0.000	0.000	0.000	0.000
92	A	269	LYS	1	0.849	0.933	6.509	64.589	64.589	0.000	0.000	0.000	0.000
93	A	270	CYS	0	-0.049	-0.017	5.717	-6.692	-6.692	0.000	0.000	0.000	0.000
94	A	271	PHE	0	-0.044	-0.032	5.959	-10.061	-10.061	0.000	0.000	0.000	0.000
95	A	272	LEU	0	0.008	0.021	8.489	2.908	2.908	0.000	0.000	0.000	0.000
96	A	273	ASP	-1	-0.886	-0.940	8.355	-58.701	-58.701	0.000	0.000	0.000	0.000
97	A	274	HIS	0	0.057	0.021	8.592	-4.792	-4.792	0.000	0.000	0.000	0.000
98	A	275	LYS	1	0.912	0.923	11.278	35.948	35.948	0.000	0.000	0.000	0.000
99	A	276	THR	0	0.043	0.024	13.152	-0.538	-0.538	0.000	0.000	0.000	0.000
100	A	277	LEU	0	-0.004	0.004	16.013	0.184	0.184	0.000	0.000	0.000	0.000
101	A	278	TYR	0	-0.018	-0.010	13.022	0.127	0.127	0.000	0.000	0.000	0.000
102	A	279	TYR	0	-0.011	-0.012	15.375	-0.545	-0.545	0.000	0.000	0.000	0.000
103	A	280	ASP	-1	-0.865	-0.938	17.185	-24.170	-24.170	0.000	0.000	0.000	0.000
104	A	281	THR	0	-0.003	-0.032	19.769	-0.666	-0.666	0.000	0.000	0.000	0.000
105	A	282	ASP	-1	-0.828	-0.923	22.163	-21.800	-21.800	0.000	0.000	0.000	0.000
106	A	283	PRO	0	0.020	0.008	23.504	0.839	0.839	0.000	0.000	0.000	0.000
107	A	284	PHE	0	-0.012	0.006	20.842	0.117	0.117	0.000	0.000	0.000	0.000
108	A	285	LEU	0	0.009	0.015	24.845	0.452	0.452	0.000	0.000	0.000	0.000
109	A	286	PHE	0	-0.043	-0.043	19.048	-1.420	-1.420	0.000	0.000	0.000	0.000
110	A	287	TYR	0	0.009	-0.013	23.557	0.671	0.671	0.000	0.000	0.000	0.000
111	A	288	VAL	0	-0.034	-0.025	20.823	-1.243	-1.243	0.000	0.000	0.000	0.000
112	A	289	MET	0	-0.004	0.025	21.705	1.323	1.323	0.000	0.000	0.000	0.000
113	A	290	THR	0	-0.018	-0.039	21.803	-1.283	-1.283	0.000	0.000	0.000	0.000
114	A	291	GLU	-1	-0.750	-0.831	23.305	-22.003	-22.003	0.000	0.000	0.000	0.000
115	A	292	TYR	0	-0.056	-0.024	24.914	-0.390	-0.390	0.000	0.000	0.000	0.000
116	A	293	ASP	-1	-0.786	-0.887	25.222	-22.906	-22.906	0.000	0.000	0.000	0.000
117	A	294	CYS	0	-0.008	-0.013	28.425	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	295	LYS	1	0.924	0.959	24.444	23.228	23.228	0.000	0.000	0.000	0.000
119	A	296	GLY	0	-0.027	-0.012	26.631	-0.181	-0.181	0.000	0.000	0.000	0.000
120	A	297	PHE	0	0.014	0.008	25.942	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	298	HIS	1	0.757	0.847	20.829	24.788	24.788	0.000	0.000	0.000	0.000
122	A	299	ILE	0	0.019	0.012	17.281	0.349	0.349	0.000	0.000	0.000	0.000
123	A	300	VAL	0	-0.015	-0.009	18.366	-1.271	-1.271	0.000	0.000	0.000	0.000
124	A	301	GLY	0	0.002	-0.021	17.323	-2.108	-2.108	0.000	0.000	0.000	0.000
125	A	302	TYR	0	-0.026	-0.003	15.386	1.350	1.350	0.000	0.000	0.000	0.000
126	A	303	PHE	0	0.065	0.038	19.555	-1.280	-1.280	0.000	0.000	0.000	0.000
127	A	304	SER	0	-0.007	-0.006	20.070	0.097	0.097	0.000	0.000	0.000	0.000
128	A	305	LYS	1	0.863	0.919	22.042	20.188	20.188	0.000	0.000	0.000	0.000
129	A	306	GLU	-1	-0.814	-0.891	24.431	-23.955	-23.955	0.000	0.000	0.000	0.000
130	A	307	LYS	1	0.770	0.868	26.208	22.202	22.202	0.000	0.000	0.000	0.000
131	A	308	GLU	-1	-0.935	-0.959	29.089	-17.966	-17.966	0.000	0.000	0.000	0.000
132	A	309	SER	0	-0.033	-0.046	27.414	-0.521	-0.521	0.000	0.000	0.000	0.000
133	A	310	THR	0	-0.042	-0.037	29.776	0.489	0.489	0.000	0.000	0.000	0.000
134	A	311	GLU	-1	-0.877	-0.922	28.147	-20.274	-20.274	0.000	0.000	0.000	0.000
135	A	312	ASP	-1	-0.871	-0.909	30.128	-18.453	-18.453	0.000	0.000	0.000	0.000
136	A	313	TYR	0	0.019	0.003	24.750	-0.242	-0.242	0.000	0.000	0.000	0.000
137	A	314	ASN	0	-0.029	-0.019	27.413	-0.611	-0.611	0.000	0.000	0.000	0.000
138	A	315	VAL	0	-0.061	-0.032	21.754	-0.393	-0.393	0.000	0.000	0.000	0.000
139	A	316	ALA	0	0.063	0.043	20.863	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	317	CYS	0	-0.083	-0.031	16.600	-2.608	-2.608	0.000	0.000	0.000	0.000
141	A	318	ILE	0	0.043	0.025	17.468	1.268	1.268	0.000	0.000	0.000	0.000
142	A	319	LEU	0	-0.025	-0.003	11.937	-2.450	-2.450	0.000	0.000	0.000	0.000
143	A	320	THR	0	-0.002	0.007	15.383	2.554	2.554	0.000	0.000	0.000	0.000
144	A	321	LEU	0	0.028	0.006	12.489	-2.933	-2.933	0.000	0.000	0.000	0.000
145	A	322	PRO	0	0.040	0.006	8.569	2.752	2.752	0.000	0.000	0.000	0.000
146	A	323	PRO	0	-0.008	0.000	11.610	1.842	1.842	0.000	0.000	0.000	0.000
147	A	324	TYR	0	0.015	0.018	14.222	2.495	2.495	0.000	0.000	0.000	0.000
148	A	325	GLN	0	-0.046	-0.019	11.299	1.553	1.553	0.000	0.000	0.000	0.000
149	A	326	ARG	1	0.933	0.945	15.927	32.683	32.683	0.000	0.000	0.000	0.000
150	A	327	ARG	1	0.940	0.986	16.876	31.222	31.222	0.000	0.000	0.000	0.000
151	A	328	GLY	0	0.028	0.022	21.418	0.847	0.847	0.000	0.000	0.000	0.000
152	A	329	TYR	0	-0.007	-0.041	20.268	-0.164	-0.164	0.000	0.000	0.000	0.000
153	A	330	GLY	0	0.015	0.008	20.010	0.189	0.189	0.000	0.000	0.000	0.000
154	A	331	LYS	1	0.873	0.920	20.703	23.331	23.331	0.000	0.000	0.000	0.000
155	A	332	LEU	0	0.032	0.031	24.333	0.501	0.501	0.000	0.000	0.000	0.000
156	A	333	LEU	0	-0.042	-0.023	19.876	0.456	0.456	0.000	0.000	0.000	0.000
157	A	334	ILE	0	0.008	0.017	22.342	0.394	0.394	0.000	0.000	0.000	0.000
158	A	335	GLU	-1	-0.793	-0.882	25.623	-19.346	-19.346	0.000	0.000	0.000	0.000
159	A	336	PHE	0	0.021	0.004	27.379	0.632	0.632	0.000	0.000	0.000	0.000
160	A	337	SER	0	-0.038	-0.029	26.382	0.442	0.442	0.000	0.000	0.000	0.000
161	A	338	TYR	0	-0.001	0.006	28.213	0.068	0.068	0.000	0.000	0.000	0.000
162	A	339	GLU	-1	-0.834	-0.913	31.545	-17.031	-17.031	0.000	0.000	0.000	0.000
163	A	340	LEU	0	-0.032	-0.017	29.273	0.429	0.429	0.000	0.000	0.000	0.000
164	A	341	SER	0	-0.002	-0.013	31.434	0.256	0.256	0.000	0.000	0.000	0.000
165	A	342	LYS	1	0.867	0.932	33.980	17.934	17.934	0.000	0.000	0.000	0.000
166	A	343	VAL	0	-0.044	-0.011	36.632	0.496	0.496	0.000	0.000	0.000	0.000
167	A	344	GLU	-1	-0.861	-0.915	33.298	-18.943	-18.943	0.000	0.000	0.000	0.000
168	A	345	GLY	0	-0.006	0.012	37.697	0.259	0.259	0.000	0.000	0.000	0.000
169	A	346	LYS	1	0.858	0.937	34.351	18.207	18.207	0.000	0.000	0.000	0.000
170	A	347	THR	0	0.020	0.018	35.147	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	348	GLY	0	0.004	-0.005	31.442	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	349	THR	0	-0.071	-0.068	27.705	-0.251	-0.251	0.000	0.000	0.000	0.000
173	A	350	PRO	0	0.001	0.006	22.649	-0.210	-0.210	0.000	0.000	0.000	0.000
174	A	351	GLU	-1	-0.872	-0.941	19.670	-29.186	-29.186	0.000	0.000	0.000	0.000
175	A	352	LYS	1	0.782	0.903	21.749	23.129	23.129	0.000	0.000	0.000	0.000
176	A	353	PRO	0	0.022	-0.001	18.119	0.272	0.272	0.000	0.000	0.000	0.000
177	A	354	LEU	0	0.016	0.012	18.732	-1.024	-1.024	0.000	0.000	0.000	0.000
178	A	355	SER	0	0.012	0.007	14.441	0.137	0.137	0.000	0.000	0.000	0.000
179	A	356	ASP	-1	-0.834	-0.921	16.147	-33.343	-33.343	0.000	0.000	0.000	0.000
180	A	357	LEU	0	-0.022	-0.020	12.259	1.591	1.591	0.000	0.000	0.000	0.000
181	A	358	GLY	0	0.025	0.029	16.606	1.290	1.290	0.000	0.000	0.000	0.000
182	A	359	LEU	0	0.040	0.017	18.660	1.666	1.666	0.000	0.000	0.000	0.000
183	A	360	LEU	0	-0.017	-0.013	18.450	1.440	1.440	0.000	0.000	0.000	0.000
184	A	361	SER	0	-0.072	-0.041	19.096	1.229	1.229	0.000	0.000	0.000	0.000
185	A	362	TYR	0	0.067	0.015	21.858	0.587	0.587	0.000	0.000	0.000	0.000
186	A	363	ARG	1	0.887	0.960	24.433	23.088	23.088	0.000	0.000	0.000	0.000
187	A	364	SER	0	-0.031	0.004	24.664	0.963	0.963	0.000	0.000	0.000	0.000
188	A	365	TYR	0	0.030	0.003	26.062	0.697	0.697	0.000	0.000	0.000	0.000
189	A	366	TRP	0	0.029	0.010	26.462	0.544	0.544	0.000	0.000	0.000	0.000
190	A	367	SER	0	-0.001	-0.022	29.496	0.823	0.823	0.000	0.000	0.000	0.000
191	A	368	GLN	0	0.038	0.034	28.513	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	369	THR	0	-0.009	-0.010	31.432	0.616	0.616	0.000	0.000	0.000	0.000
193	A	370	ILE	0	-0.010	-0.012	33.760	0.525	0.525	0.000	0.000	0.000	0.000
194	A	371	LEU	0	0.020	0.011	33.895	0.474	0.474	0.000	0.000	0.000	0.000
195	A	372	GLU	-1	-0.895	-0.946	34.789	-17.159	-17.159	0.000	0.000	0.000	0.000
196	A	373	ILE	0	-0.039	-0.015	37.539	0.402	0.402	0.000	0.000	0.000	0.000
197	A	374	LEU	0	-0.016	-0.001	39.855	0.415	0.415	0.000	0.000	0.000	0.000
198	A	375	MET	0	-0.011	-0.001	39.534	0.319	0.319	0.000	0.000	0.000	0.000
199	A	376	GLY	0	0.024	0.025	41.165	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	377	LEU	0	-0.090	-0.051	33.366	-0.222	-0.222	0.000	0.000	0.000	0.000
201	A	378	LYS	1	0.856	0.923	35.665	16.352	16.352	0.000	0.000	0.000	0.000
202	A	379	SER	0	0.061	0.033	38.902	0.345	0.345	0.000	0.000	0.000	0.000
203	A	380	GLU	-1	-0.883	-0.948	37.065	-16.320	-16.320	0.000	0.000	0.000	0.000
204	A	381	SER	0	-0.113	-0.071	41.278	0.060	0.060	0.000	0.000	0.000	0.000
205	A	382	GLY	0	-0.001	0.007	43.048	0.364	0.364	0.000	0.000	0.000	0.000
206	A	383	GLU	-1	-0.776	-0.834	43.451	-14.752	-14.752	0.000	0.000	0.000	0.000
207	A	384	ARG	1	0.826	0.877	42.221	14.794	14.794	0.000	0.000	0.000	0.000
208	A	385	PRO	0	-0.031	-0.015	45.340	0.285	0.285	0.000	0.000	0.000	0.000
209	A	386	GLN	0	-0.041	-0.026	46.751	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	387	ILE	0	-0.013	0.009	43.964	0.211	0.211	0.000	0.000	0.000	0.000
211	A	388	THR	0	-0.045	-0.032	44.790	-0.348	-0.348	0.000	0.000	0.000	0.000
212	A	389	ILE	0	0.021	-0.014	39.168	-0.246	-0.246	0.000	0.000	0.000	0.000
213	A	390	ASN	0	-0.016	-0.009	40.420	-0.711	-0.711	0.000	0.000	0.000	0.000
214	A	391	GLU	-1	-0.726	-0.850	41.919	-13.839	-13.839	0.000	0.000	0.000	0.000
215	A	392	ILE	0	0.012	0.016	37.506	-0.266	-0.266	0.000	0.000	0.000	0.000
216	A	393	SER	0	-0.084	-0.040	36.924	-0.294	-0.294	0.000	0.000	0.000	0.000
217	A	394	GLU	-1	-0.942	-0.968	37.963	-14.613	-14.613	0.000	0.000	0.000	0.000
218	A	395	ILE	0	-0.008	-0.002	39.599	-0.174	-0.174	0.000	0.000	0.000	0.000
219	A	396	THR	0	-0.067	-0.066	34.918	-0.435	-0.435	0.000	0.000	0.000	0.000
220	A	397	SER	0	0.023	0.008	34.589	-0.510	-0.510	0.000	0.000	0.000	0.000
221	A	398	ILE	0	-0.059	-0.020	31.335	-0.602	-0.602	0.000	0.000	0.000	0.000
222	A	399	LYS	1	0.847	0.934	31.500	19.199	19.199	0.000	0.000	0.000	0.000
223	A	400	LYS	1	0.963	0.973	33.720	15.687	15.687	0.000	0.000	0.000	0.000
224	A	401	GLU	-1	-0.829	-0.919	31.276	-18.782	-18.782	0.000	0.000	0.000	0.000
225	A	402	ASP	-1	-0.777	-0.844	28.826	-22.100	-22.100	0.000	0.000	0.000	0.000
226	A	403	VAL	0	0.003	0.013	31.136	-0.189	-0.189	0.000	0.000	0.000	0.000
227	A	404	ILE	0	0.032	0.017	34.268	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	405	SER	0	-0.015	-0.026	30.174	-0.238	-0.238	0.000	0.000	0.000	0.000
229	A	406	THR	0	-0.046	-0.036	30.737	-0.784	-0.784	0.000	0.000	0.000	0.000
230	A	407	LEU	0	0.015	0.005	31.965	0.036	0.036	0.000	0.000	0.000	0.000
231	A	408	GLN	0	-0.026	-0.014	33.356	0.499	0.499	0.000	0.000	0.000	0.000
232	A	409	TYR	0	-0.061	-0.029	27.565	-0.081	-0.081	0.000	0.000	0.000	0.000
233	A	410	LEU	0	-0.024	-0.018	31.909	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	411	ASN	0	-0.040	-0.009	34.412	0.410	0.410	0.000	0.000	0.000	0.000
235	A	412	LEU	0	-0.008	-0.011	37.244	0.472	0.472	0.000	0.000	0.000	0.000
236	A	413	ILE	0	-0.053	-0.017	37.058	0.284	0.284	0.000	0.000	0.000	0.000
237	A	414	ASN	0	0.041	0.029	40.384	0.378	0.378	0.000	0.000	0.000	0.000
238	A	415	TYR	0	-0.024	-0.009	43.362	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	416	TYR	0	0.046	0.011	45.346	0.397	0.397	0.000	0.000	0.000	0.000
240	A	417	LYS	1	0.897	0.941	48.934	11.569	11.569	0.000	0.000	0.000	0.000
241	A	418	GLY	0	0.046	0.036	47.709	0.111	0.111	0.000	0.000	0.000	0.000
242	A	419	GLN	0	-0.010	-0.003	45.377	-0.391	-0.391	0.000	0.000	0.000	0.000
243	A	420	TYR	0	0.017	-0.002	39.713	0.066	0.066	0.000	0.000	0.000	0.000
244	A	421	ILE	0	-0.077	-0.036	43.370	0.067	0.067	0.000	0.000	0.000	0.000
245	A	422	LEU	-1	-0.803	-0.899	39.271	-14.292	-14.292	0.000	0.000	0.000	0.000
246	A	441	LEU	0	-0.072	-0.050	25.046	0.155	0.155	0.000	0.000	0.000	0.000
247	A	442	ARG	1	0.860	0.928	29.237	17.493	17.493	0.000	0.000	0.000	0.000
248	A	443	ILE	0	-0.058	-0.033	28.813	-0.078	-0.078	0.000	0.000	0.000	0.000
249	A	444	ASP	-1	-0.813	-0.889	32.575	-15.646	-15.646	0.000	0.000	0.000	0.000
250	A	445	SER	0	0.059	0.018	36.121	0.072	0.072	0.000	0.000	0.000	0.000
251	A	446	LYS	1	0.919	0.960	37.505	14.605	14.605	0.000	0.000	0.000	0.000
252	A	447	CYS	0	-0.095	-0.037	36.055	0.294	0.294	0.000	0.000	0.000	0.000
253	A	448	LEU	0	-0.038	-0.011	33.293	-0.508	-0.508	0.000	0.000	0.000	0.000
254	A	449	HIS	0	-0.010	-0.004	36.021	0.518	0.518	0.000	0.000	0.000	0.000
255	A	450	PHE	0	0.006	-0.007	33.014	-0.205	-0.205	0.000	0.000	0.000	0.000
256	A	451	THR	0	-0.082	-0.051	36.027	0.696	0.696	0.000	0.000	0.000	0.000
257	A	452	PRO	-1	-0.911	-0.927	35.619	-17.139	-17.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:178:LYS)