FMO DATABASE

FMODB ID: NLG2Q

Calculation Name: 4AF3-A-Xray547

Preferred Name: Serine/threonine-protein kinase Aurora-B

Target Type: SINGLE PROTEIN

Ligand Name: cyclopropanecarboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2h-pyrazol-3-ylamino)-pyrimidin-2-ylsulfanyl]-phenyl}-amide

Ligand 3-letter code: VX6

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AF3

Chain ID: A

ChEMBL ID: CHEMBL2185

UniProt ID: Q96GD4

Base Structure: X-ray

Registration Date: 2025-10-05

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3422774.968355
FMO2-HF: Nuclear repulsion	3320211.64396
FMO2-HF: Total energy	-102563.324396
FMO2-MP2: Total energy	-102864.638032

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:70:ARG)

Summations of interaction energy for fragment #1(A:70: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.
-8.669	-1.514	3.037	-5.357	-4.834	-0.07

Interaction energy analysis for fragmet #1(A:70:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.780 / q_NPA : 1.886

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	72	PHE	0	-0.003	-0.014	2.345	-46.908	-39.984	3.038	-5.318	-4.645	-0.070
4	A	73	THR	0	0.004	0.005	5.124	5.329	5.374	-0.001	-0.006	-0.037	0.000
73	A	142	ASN	0	-0.011	-0.010	4.012	0.089	0.275	0.000	-0.033	-0.152	0.000
5	A	74	ILE	0	0.010	-0.001	8.865	0.853	0.853	0.000	0.000	0.000	0.000
6	A	75	ASP	-1	-0.868	-0.925	11.889	-36.830	-36.830	0.000	0.000	0.000	0.000
7	A	76	ASP	-1	-0.859	-0.927	7.039	-65.316	-65.316	0.000	0.000	0.000	0.000
8	A	77	PHE	0	0.005	-0.004	7.388	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	78	GLU	-1	-0.833	-0.890	11.810	-30.190	-30.190	0.000	0.000	0.000	0.000
10	A	79	ILE	0	-0.031	-0.022	15.509	-0.362	-0.362	0.000	0.000	0.000	0.000
11	A	80	GLY	0	0.023	0.017	17.922	0.971	0.971	0.000	0.000	0.000	0.000
12	A	81	ARG	1	0.939	0.964	20.702	23.180	23.180	0.000	0.000	0.000	0.000
13	A	82	PRO	0	0.005	0.009	21.342	-1.126	-1.126	0.000	0.000	0.000	0.000
14	A	83	LEU	0	-0.024	-0.023	20.284	0.667	0.667	0.000	0.000	0.000	0.000
15	A	84	GLY	0	0.006	0.004	23.805	0.805	0.805	0.000	0.000	0.000	0.000
16	A	85	LYS	1	0.955	0.966	25.572	18.524	18.524	0.000	0.000	0.000	0.000
17	A	86	GLY	0	0.043	0.025	27.070	0.694	0.694	0.000	0.000	0.000	0.000
18	A	87	LYS	1	0.836	0.912	27.997	19.327	19.327	0.000	0.000	0.000	0.000
19	A	88	PHE	0	0.051	0.039	24.190	0.006	0.006	0.000	0.000	0.000	0.000
20	A	89	GLY	0	0.017	0.012	23.647	-1.204	-1.204	0.000	0.000	0.000	0.000
21	A	90	ASN	0	-0.082	-0.046	20.625	1.167	1.167	0.000	0.000	0.000	0.000
22	A	91	VAL	0	0.031	0.014	19.255	-1.617	-1.617	0.000	0.000	0.000	0.000
23	A	92	TYR	0	0.004	-0.006	17.679	1.522	1.522	0.000	0.000	0.000	0.000
24	A	93	LEU	0	0.014	0.026	17.752	-1.121	-1.121	0.000	0.000	0.000	0.000
25	A	94	ALA	0	-0.007	-0.011	14.305	0.623	0.623	0.000	0.000	0.000	0.000
26	A	95	ARG	1	0.872	0.924	13.464	31.340	31.340	0.000	0.000	0.000	0.000
27	A	96	GLU	-1	-0.764	-0.843	7.254	-54.268	-54.268	0.000	0.000	0.000	0.000
28	A	97	LYS	1	0.854	0.911	10.524	39.946	39.946	0.000	0.000	0.000	0.000
29	A	98	LYS	1	0.894	0.949	7.284	61.134	61.134	0.000	0.000	0.000	0.000
30	A	99	SER	0	-0.055	-0.062	9.908	2.592	2.592	0.000	0.000	0.000	0.000
31	A	100	HIS	0	-0.051	-0.019	12.051	3.520	3.520	0.000	0.000	0.000	0.000
32	A	101	PHE	0	0.007	0.016	11.227	2.077	2.077	0.000	0.000	0.000	0.000
33	A	102	ILE	0	-0.011	-0.014	12.784	-1.323	-1.323	0.000	0.000	0.000	0.000
34	A	103	VAL	0	-0.030	-0.012	10.845	-0.699	-0.699	0.000	0.000	0.000	0.000
35	A	104	ALA	0	-0.007	-0.001	14.299	2.067	2.067	0.000	0.000	0.000	0.000
36	A	105	LEU	0	-0.016	-0.004	11.678	-2.315	-2.315	0.000	0.000	0.000	0.000
37	A	106	LYS	1	0.930	0.965	14.845	29.580	29.580	0.000	0.000	0.000	0.000
38	A	107	VAL	0	-0.026	-0.009	15.557	-1.908	-1.908	0.000	0.000	0.000	0.000
39	A	108	LEU	0	0.042	0.018	17.217	2.196	2.196	0.000	0.000	0.000	0.000
40	A	109	PHE	0	0.020	-0.010	18.712	-1.356	-1.356	0.000	0.000	0.000	0.000
41	A	110	LYS	1	0.908	0.946	16.078	36.613	36.613	0.000	0.000	0.000	0.000
42	A	111	SER	0	0.010	0.011	21.568	0.081	0.081	0.000	0.000	0.000	0.000
43	A	112	GLN	0	-0.008	-0.009	24.425	1.300	1.300	0.000	0.000	0.000	0.000
44	A	113	ILE	0	-0.029	-0.007	19.677	0.144	0.144	0.000	0.000	0.000	0.000
45	A	114	GLU	-1	-0.928	-0.964	23.912	-23.583	-23.583	0.000	0.000	0.000	0.000
46	A	115	LYS	1	0.891	0.953	25.624	20.269	20.269	0.000	0.000	0.000	0.000
47	A	116	GLU	-1	-0.932	-0.969	27.486	-19.663	-19.663	0.000	0.000	0.000	0.000
48	A	117	GLY	0	-0.002	0.034	26.839	0.368	0.368	0.000	0.000	0.000	0.000
49	A	118	VAL	0	0.003	-0.006	23.549	-0.180	-0.180	0.000	0.000	0.000	0.000
50	A	119	GLU	-1	-0.878	-0.964	20.317	-27.061	-27.061	0.000	0.000	0.000	0.000
51	A	120	HIS	0	0.029	0.003	19.877	-2.369	-2.369	0.000	0.000	0.000	0.000
52	A	121	GLN	0	0.037	0.028	21.077	-0.206	-0.206	0.000	0.000	0.000	0.000
53	A	122	LEU	0	-0.010	-0.003	16.775	-1.135	-1.135	0.000	0.000	0.000	0.000
54	A	123	ARG	1	0.795	0.880	15.598	29.546	29.546	0.000	0.000	0.000	0.000
55	A	124	ARG	1	0.941	0.983	16.466	27.187	27.187	0.000	0.000	0.000	0.000
56	A	125	GLU	-1	-0.774	-0.866	18.558	-28.651	-28.651	0.000	0.000	0.000	0.000
57	A	126	ILE	0	-0.020	-0.024	12.143	-1.047	-1.047	0.000	0.000	0.000	0.000
58	A	127	GLU	-1	-0.950	-0.976	14.033	-37.366	-37.366	0.000	0.000	0.000	0.000
59	A	128	ILE	0	-0.044	-0.023	15.304	0.254	0.254	0.000	0.000	0.000	0.000
60	A	129	GLN	0	0.013	-0.008	15.101	-0.388	-0.388	0.000	0.000	0.000	0.000
61	A	130	ALA	0	-0.048	-0.009	11.688	-0.860	-0.860	0.000	0.000	0.000	0.000
62	A	131	HIS	0	-0.061	-0.028	12.474	-1.091	-1.091	0.000	0.000	0.000	0.000
63	A	132	LEU	0	0.018	0.013	15.236	2.366	2.366	0.000	0.000	0.000	0.000
64	A	133	HIS	0	-0.058	-0.024	12.799	0.777	0.777	0.000	0.000	0.000	0.000
65	A	134	HIS	0	0.077	0.033	17.591	0.420	0.420	0.000	0.000	0.000	0.000
66	A	135	PRO	0	0.050	0.032	20.654	-0.555	-0.555	0.000	0.000	0.000	0.000
67	A	136	ASN	0	-0.033	-0.036	22.218	0.256	0.256	0.000	0.000	0.000	0.000
68	A	137	ILE	0	-0.011	0.005	19.543	0.715	0.715	0.000	0.000	0.000	0.000
69	A	138	LEU	0	-0.066	-0.023	18.115	-0.698	-0.698	0.000	0.000	0.000	0.000
70	A	139	ARG	1	0.937	0.981	11.207	40.700	40.700	0.000	0.000	0.000	0.000
71	A	140	LEU	0	0.026	0.013	11.332	-0.618	-0.618	0.000	0.000	0.000	0.000
72	A	141	TYR	0	-0.029	-0.018	8.868	-0.948	-0.948	0.000	0.000	0.000	0.000
74	A	143	TYR	0	0.008	0.005	7.590	6.284	6.284	0.000	0.000	0.000	0.000
75	A	144	PHE	0	0.034	0.019	7.183	-7.721	-7.721	0.000	0.000	0.000	0.000
76	A	145	TYR	0	0.005	-0.001	9.124	6.170	6.170	0.000	0.000	0.000	0.000
77	A	146	ASP	-1	-0.728	-0.837	12.160	-36.693	-36.693	0.000	0.000	0.000	0.000
78	A	147	ARG	1	0.960	0.965	14.896	29.800	29.800	0.000	0.000	0.000	0.000
79	A	148	ARG	1	0.925	0.943	17.975	26.576	26.576	0.000	0.000	0.000	0.000
80	A	149	ARG	1	0.882	0.971	16.890	33.690	33.690	0.000	0.000	0.000	0.000
81	A	150	ILE	0	0.040	0.018	13.584	-2.319	-2.319	0.000	0.000	0.000	0.000
82	A	151	TYR	0	-0.061	-0.046	11.222	3.829	3.829	0.000	0.000	0.000	0.000
83	A	152	LEU	0	0.036	0.018	11.304	-4.013	-4.013	0.000	0.000	0.000	0.000
84	A	153	ILE	0	-0.025	-0.008	6.810	2.137	2.137	0.000	0.000	0.000	0.000
85	A	154	LEU	0	0.043	0.007	10.861	-1.427	-1.427	0.000	0.000	0.000	0.000
86	A	155	GLU	-1	-0.760	-0.881	13.839	-30.122	-30.122	0.000	0.000	0.000	0.000
87	A	156	TYR	0	-0.012	-0.014	15.917	1.217	1.217	0.000	0.000	0.000	0.000
88	A	157	ALA	0	0.040	0.023	18.519	0.275	0.275	0.000	0.000	0.000	0.000
89	A	158	PRO	0	-0.033	-0.030	21.967	0.752	0.752	0.000	0.000	0.000	0.000
90	A	159	ARG	1	0.849	0.926	24.035	20.286	20.286	0.000	0.000	0.000	0.000
91	A	160	GLY	0	-0.032	0.003	25.704	0.712	0.712	0.000	0.000	0.000	0.000
92	A	161	GLU	-1	-0.741	-0.864	26.740	-19.752	-19.752	0.000	0.000	0.000	0.000
93	A	162	LEU	0	0.066	0.023	28.714	0.594	0.594	0.000	0.000	0.000	0.000
94	A	163	TYR	0	0.055	0.031	31.277	0.478	0.478	0.000	0.000	0.000	0.000
95	A	164	LYS	1	0.865	0.913	31.200	18.877	18.877	0.000	0.000	0.000	0.000
96	A	165	GLU	-1	-0.850	-0.899	32.711	-16.698	-16.698	0.000	0.000	0.000	0.000
97	A	166	LEU	0	0.025	0.030	34.635	0.378	0.378	0.000	0.000	0.000	0.000
98	A	167	GLN	0	-0.016	-0.018	37.011	0.216	0.216	0.000	0.000	0.000	0.000
99	A	168	LYS	1	0.811	0.892	32.941	17.807	17.807	0.000	0.000	0.000	0.000
100	A	169	SER	0	-0.021	-0.002	38.036	0.252	0.252	0.000	0.000	0.000	0.000
101	A	170	CYS	0	-0.060	-0.005	40.598	0.451	0.451	0.000	0.000	0.000	0.000
102	A	171	THR	0	0.004	0.000	41.784	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	172	PHE	0	-0.058	-0.042	34.682	-0.301	-0.301	0.000	0.000	0.000	0.000
104	A	173	ASP	-1	-0.794	-0.894	40.685	-14.725	-14.725	0.000	0.000	0.000	0.000
105	A	174	GLU	-1	-0.769	-0.895	41.162	-13.655	-13.655	0.000	0.000	0.000	0.000
106	A	175	GLN	0	0.025	0.038	38.744	-0.349	-0.349	0.000	0.000	0.000	0.000
107	A	176	ARG	1	0.822	0.907	35.655	15.609	15.609	0.000	0.000	0.000	0.000
108	A	177	THR	0	0.005	-0.002	36.156	-0.538	-0.538	0.000	0.000	0.000	0.000
109	A	178	ALA	0	-0.021	-0.005	37.152	-0.375	-0.375	0.000	0.000	0.000	0.000
110	A	179	THR	0	0.020	-0.008	32.810	-0.277	-0.277	0.000	0.000	0.000	0.000
111	A	180	ILE	0	0.021	0.014	32.035	-0.543	-0.543	0.000	0.000	0.000	0.000
112	A	181	MET	0	-0.036	-0.009	32.945	-0.294	-0.294	0.000	0.000	0.000	0.000
113	A	182	GLU	-1	-0.861	-0.915	33.242	-18.035	-18.035	0.000	0.000	0.000	0.000
114	A	183	GLU	-1	-0.805	-0.905	29.026	-20.905	-20.905	0.000	0.000	0.000	0.000
115	A	184	LEU	0	0.002	-0.001	28.866	-0.776	-0.776	0.000	0.000	0.000	0.000
116	A	185	ALA	0	-0.012	-0.006	30.000	-0.416	-0.416	0.000	0.000	0.000	0.000
117	A	186	ASP	-1	-0.819	-0.907	28.205	-21.787	-21.787	0.000	0.000	0.000	0.000
118	A	187	ALA	0	0.030	0.024	25.359	-0.560	-0.560	0.000	0.000	0.000	0.000
119	A	188	LEU	0	0.022	0.008	25.770	-0.793	-0.793	0.000	0.000	0.000	0.000
120	A	189	MET	0	-0.029	-0.008	28.277	0.086	0.086	0.000	0.000	0.000	0.000
121	A	190	TYR	0	0.004	0.014	19.733	-0.759	-0.759	0.000	0.000	0.000	0.000
122	A	191	CYS	0	-0.040	-0.016	23.913	-1.026	-1.026	0.000	0.000	0.000	0.000
123	A	192	HIS	0	0.047	0.023	24.976	-0.891	-0.891	0.000	0.000	0.000	0.000
124	A	193	GLY	0	-0.009	-0.002	26.585	0.056	0.056	0.000	0.000	0.000	0.000
125	A	194	LYS	1	0.808	0.893	18.138	31.075	31.075	0.000	0.000	0.000	0.000
126	A	195	LYS	1	0.844	0.926	22.688	22.181	22.181	0.000	0.000	0.000	0.000
127	A	196	VAL	0	-0.016	0.003	21.364	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	197	ILE	0	-0.012	-0.010	24.643	0.390	0.390	0.000	0.000	0.000	0.000
129	A	198	HIS	1	0.885	0.926	27.056	21.647	21.647	0.000	0.000	0.000	0.000
130	A	199	ARG	1	0.745	0.856	21.559	25.370	25.370	0.000	0.000	0.000	0.000
131	A	200	ASP	-1	-0.836	-0.899	26.387	-19.510	-19.510	0.000	0.000	0.000	0.000
132	A	201	ILE	0	-0.002	-0.015	27.618	-0.359	-0.359	0.000	0.000	0.000	0.000
133	A	202	LYS	1	0.849	0.928	30.356	19.912	19.912	0.000	0.000	0.000	0.000
134	A	203	PRO	0	0.087	0.039	30.512	-0.754	-0.754	0.000	0.000	0.000	0.000
135	A	204	GLU	-1	-0.933	-0.972	29.390	-18.968	-18.968	0.000	0.000	0.000	0.000
136	A	205	ASN	0	-0.030	-0.018	26.199	-1.372	-1.372	0.000	0.000	0.000	0.000
137	A	206	LEU	0	-0.023	0.010	25.994	-0.751	-0.751	0.000	0.000	0.000	0.000
138	A	207	LEU	0	-0.005	-0.008	22.220	0.400	0.400	0.000	0.000	0.000	0.000
139	A	208	LEU	0	0.006	0.008	26.127	0.259	0.259	0.000	0.000	0.000	0.000
140	A	209	GLY	0	0.046	0.014	24.063	-0.641	-0.641	0.000	0.000	0.000	0.000
141	A	210	LEU	0	-0.001	-0.007	23.875	0.798	0.798	0.000	0.000	0.000	0.000
142	A	211	LYS	1	0.806	0.889	25.464	23.196	23.196	0.000	0.000	0.000	0.000
143	A	212	GLY	0	-0.015	0.006	28.305	0.690	0.690	0.000	0.000	0.000	0.000
144	A	213	GLU	-1	-0.791	-0.868	25.097	-22.358	-22.358	0.000	0.000	0.000	0.000
145	A	214	LEU	0	0.000	-0.007	26.980	-0.552	-0.552	0.000	0.000	0.000	0.000
146	A	215	LYS	1	0.776	0.878	20.109	26.687	26.687	0.000	0.000	0.000	0.000
147	A	216	ILE	0	0.012	0.010	24.261	0.297	0.297	0.000	0.000	0.000	0.000
148	A	217	ALA	0	-0.034	-0.029	21.658	-1.398	-1.398	0.000	0.000	0.000	0.000
149	A	218	ASP	-1	-0.786	-0.876	22.216	-23.881	-23.881	0.000	0.000	0.000	0.000
150	A	219	PHE	0	-0.031	-0.048	15.989	-2.171	-2.171	0.000	0.000	0.000	0.000
151	A	220	GLY	-1	-0.914	-0.922	22.198	-24.162	-24.162	0.000	0.000	0.000	0.000
152	A	237	LEU	0	0.000	-0.015	31.818	0.150	0.150	0.000	0.000	0.000	0.000
153	A	238	ASP	-1	-0.899	-0.956	33.040	-17.962	-17.962	0.000	0.000	0.000	0.000
154	A	239	TYR	0	-0.037	-0.020	33.733	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	240	LEU	0	-0.041	-0.010	31.455	0.135	0.135	0.000	0.000	0.000	0.000
156	A	241	PRO	0	0.023	0.026	30.461	-0.427	-0.427	0.000	0.000	0.000	0.000
157	A	242	PRO	0	0.033	0.000	24.911	-0.227	-0.227	0.000	0.000	0.000	0.000
158	A	243	GLU	-1	-0.842	-0.931	26.368	-21.023	-21.023	0.000	0.000	0.000	0.000
159	A	244	MET	0	-0.046	-0.032	27.838	0.140	0.140	0.000	0.000	0.000	0.000
160	A	245	ILE	0	-0.004	0.014	24.860	-0.286	-0.286	0.000	0.000	0.000	0.000
161	A	246	GLU	-1	-0.840	-0.919	21.395	-27.966	-27.966	0.000	0.000	0.000	0.000
162	A	247	GLY	0	0.027	0.025	24.617	-0.702	-0.702	0.000	0.000	0.000	0.000
163	A	248	ARG	1	0.713	0.841	22.728	26.027	26.027	0.000	0.000	0.000	0.000
164	A	249	MET	0	0.030	0.013	27.517	0.266	0.266	0.000	0.000	0.000	0.000
165	A	250	HIS	0	-0.023	-0.002	30.116	0.790	0.790	0.000	0.000	0.000	0.000
166	A	251	ASN	0	0.041	0.014	31.302	-0.341	-0.341	0.000	0.000	0.000	0.000
167	A	252	GLU	-1	-0.751	-0.868	32.450	-17.595	-17.595	0.000	0.000	0.000	0.000
168	A	253	LYS	1	0.804	0.889	33.406	16.847	16.847	0.000	0.000	0.000	0.000
169	A	254	VAL	0	-0.009	0.004	34.114	0.562	0.562	0.000	0.000	0.000	0.000
170	A	255	ASP	-1	-0.741	-0.865	30.518	-19.832	-19.832	0.000	0.000	0.000	0.000
171	A	256	LEU	0	-0.033	-0.018	33.788	0.112	0.112	0.000	0.000	0.000	0.000
172	A	257	TRP	0	0.039	0.020	36.838	0.295	0.295	0.000	0.000	0.000	0.000
173	A	258	CYS	0	-0.045	-0.027	34.222	0.211	0.211	0.000	0.000	0.000	0.000
174	A	259	ILE	0	0.017	0.010	33.389	0.056	0.056	0.000	0.000	0.000	0.000
175	A	260	GLY	0	0.021	0.008	36.276	0.234	0.234	0.000	0.000	0.000	0.000
176	A	261	VAL	0	-0.012	-0.009	38.384	0.333	0.333	0.000	0.000	0.000	0.000
177	A	262	LEU	0	0.018	0.015	33.504	0.194	0.194	0.000	0.000	0.000	0.000
178	A	263	CYS	0	-0.037	-0.020	37.612	0.233	0.233	0.000	0.000	0.000	0.000
179	A	264	TYR	0	0.005	-0.017	39.782	0.232	0.232	0.000	0.000	0.000	0.000
180	A	265	GLU	-1	-0.897	-0.957	38.583	-15.815	-15.815	0.000	0.000	0.000	0.000
181	A	266	LEU	0	-0.044	-0.024	35.521	0.043	0.043	0.000	0.000	0.000	0.000
182	A	267	LEU	0	-0.001	0.002	39.738	0.191	0.191	0.000	0.000	0.000	0.000
183	A	268	VAL	0	-0.051	-0.019	43.388	0.375	0.375	0.000	0.000	0.000	0.000
184	A	269	GLY	0	0.027	0.019	41.913	0.224	0.224	0.000	0.000	0.000	0.000
185	A	270	ASN	0	-0.048	-0.020	42.315	0.035	0.035	0.000	0.000	0.000	0.000
186	A	271	PRO	0	0.032	0.022	40.711	0.083	0.083	0.000	0.000	0.000	0.000
187	A	272	PRO	0	0.008	0.002	42.634	0.247	0.247	0.000	0.000	0.000	0.000
188	A	273	PHE	0	-0.024	-0.025	43.731	0.250	0.250	0.000	0.000	0.000	0.000
189	A	274	GLU	-1	-0.885	-0.931	43.869	-13.951	-13.951	0.000	0.000	0.000	0.000
190	A	275	SER	0	-0.027	-0.040	46.055	0.473	0.473	0.000	0.000	0.000	0.000
191	A	276	ALA	0	0.003	0.010	47.983	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	277	SER	0	0.004	0.003	49.044	0.017	0.017	0.000	0.000	0.000	0.000
193	A	278	HIS	0	0.068	0.041	44.029	0.033	0.033	0.000	0.000	0.000	0.000
194	A	279	ASN	0	0.008	0.004	47.293	-0.255	-0.255	0.000	0.000	0.000	0.000
195	A	280	GLU	-1	-0.837	-0.925	50.359	-11.811	-11.811	0.000	0.000	0.000	0.000
196	A	281	THR	0	0.003	-0.004	44.421	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	282	TYR	0	-0.024	-0.029	42.784	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	283	ARG	0	-0.035	0.000	47.345	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	284	ARG	1	0.831	0.901	49.287	12.573	12.573	0.000	0.000	0.000	0.000
200	A	285	ILE	0	-0.013	0.008	42.881	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	286	VAL	0	-0.038	-0.027	46.715	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	287	LYS	0	-0.020	-0.010	48.404	0.119	0.119	0.000	0.000	0.000	0.000
203	A	288	VAL	0	-0.040	-0.011	46.826	0.082	0.082	0.000	0.000	0.000	0.000
204	A	289	ASP	-1	-0.798	-0.871	49.112	-11.672	-11.672	0.000	0.000	0.000	0.000
205	A	290	LEU	0	-0.045	-0.025	46.749	-0.106	-0.106	0.000	0.000	0.000	0.000
206	A	291	LYS	1	0.877	0.935	49.854	11.815	11.815	0.000	0.000	0.000	0.000
207	A	292	PHE	0	0.043	0.021	46.829	-0.267	-0.267	0.000	0.000	0.000	0.000
208	A	293	PRO	0	0.018	0.026	49.237	0.296	0.296	0.000	0.000	0.000	0.000
209	A	294	ALA	0	0.006	-0.019	51.370	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	295	SER	0	-0.022	-0.004	47.349	0.117	0.117	0.000	0.000	0.000	0.000
211	A	296	VAL	0	-0.001	0.012	46.406	-0.296	-0.296	0.000	0.000	0.000	0.000
212	A	297	PRO	0	0.061	0.048	46.709	0.294	0.294	0.000	0.000	0.000	0.000
213	A	298	THR	0	0.043	-0.001	48.700	-0.195	-0.195	0.000	0.000	0.000	0.000
214	A	299	GLY	0	-0.019	-0.012	47.466	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	300	ALA	0	0.055	0.028	44.653	-0.244	-0.244	0.000	0.000	0.000	0.000
216	A	301	GLN	0	-0.018	-0.016	45.612	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	302	ASP	-1	-0.796	-0.863	47.645	-13.072	-13.072	0.000	0.000	0.000	0.000
218	A	303	LEU	0	-0.001	0.000	40.141	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	304	ILE	0	0.003	-0.005	42.733	-0.190	-0.190	0.000	0.000	0.000	0.000
220	A	305	SER	0	-0.005	-0.019	44.336	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	306	LYS	1	0.796	0.886	44.927	13.178	13.178	0.000	0.000	0.000	0.000
222	A	307	LEU	0	-0.024	0.008	38.801	-0.181	-0.181	0.000	0.000	0.000	0.000
223	A	308	LEU	0	-0.030	-0.011	41.571	-0.203	-0.203	0.000	0.000	0.000	0.000
224	A	309	ARG	1	0.822	0.913	43.846	13.407	13.407	0.000	0.000	0.000	0.000
225	A	310	HIS	0	0.035	0.014	44.562	-0.385	-0.385	0.000	0.000	0.000	0.000
226	A	311	ASN	0	0.045	0.016	45.307	-0.510	-0.510	0.000	0.000	0.000	0.000
227	A	312	PRO	0	0.026	-0.012	40.647	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	313	SER	0	-0.013	-0.010	41.576	-0.400	-0.400	0.000	0.000	0.000	0.000
229	A	314	GLU	-1	-0.893	-0.928	43.630	-12.882	-12.882	0.000	0.000	0.000	0.000
230	A	315	ARG	1	0.766	0.900	39.556	15.255	15.255	0.000	0.000	0.000	0.000
231	A	316	LEU	0	0.019	-0.001	41.144	-0.191	-0.191	0.000	0.000	0.000	0.000
232	A	317	PRO	0	0.041	0.016	37.968	-0.464	-0.464	0.000	0.000	0.000	0.000
233	A	318	LEU	0	0.051	0.031	31.496	0.262	0.262	0.000	0.000	0.000	0.000
234	A	319	ALA	0	0.038	0.010	35.503	0.029	0.029	0.000	0.000	0.000	0.000
235	A	320	GLN	0	-0.025	-0.021	36.751	0.394	0.394	0.000	0.000	0.000	0.000
236	A	321	VAL	0	-0.008	0.003	36.743	0.301	0.301	0.000	0.000	0.000	0.000
237	A	322	SER	0	0.024	-0.001	34.805	0.239	0.239	0.000	0.000	0.000	0.000
238	A	323	ALA	0	-0.057	-0.032	36.940	0.043	0.043	0.000	0.000	0.000	0.000
239	A	324	HIS	0	-0.011	0.005	40.314	0.250	0.250	0.000	0.000	0.000	0.000
240	A	325	PRO	0	0.008	-0.010	42.399	-0.160	-0.160	0.000	0.000	0.000	0.000
241	A	326	TRP	0	-0.025	-0.022	41.081	-0.090	-0.090	0.000	0.000	0.000	0.000
242	A	327	VAL	0	0.006	0.003	37.702	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	328	ARG	1	0.914	0.938	38.010	15.499	15.499	0.000	0.000	0.000	0.000
244	A	329	ALA	0	-0.033	0.006	41.238	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	330	ASN	0	-0.026	-0.015	42.027	0.165	0.165	0.000	0.000	0.000	0.000
246	A	331	SER	0	-0.074	-0.055	36.001	-0.247	-0.247	0.000	0.000	0.000	0.000
247	A	332	ARG	1	0.878	0.925	36.846	15.674	15.674	0.000	0.000	0.000	0.000
248	A	333	ARG	1	0.821	0.919	27.569	20.279	20.279	0.000	0.000	0.000	0.000
249	A	334	VAL	0	-0.019	-0.008	29.659	0.100	0.100	0.000	0.000	0.000	0.000
250	A	335	LEU	0	0.048	0.022	26.117	-0.454	-0.454	0.000	0.000	0.000	0.000
251	A	336	PRO	0	-0.072	-0.038	22.305	0.378	0.378	0.000	0.000	0.000	0.000
252	A	337	PRO	0	-0.026	-0.026	22.327	0.142	0.142	0.000	0.000	0.000	0.000
253	A	338	SER	-1	-0.928	-0.943	19.881	-29.680	-29.680	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:70:ARG)