FMO DATABASE

FMODB ID: XYY2X

Calculation Name: 3UOD-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid

ligand 3-letter code: 0C3

PDB ID: 3UOD

Chain ID: A

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName	0C3
LigandFragmentNumber	261
LigandCharge	0C3=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3801670.606329
FMO2-HF: Nuclear repulsion	3695784.988728
FMO2-HF: Total energy	-105885.617601
FMO2-MP2: Total energy	-106199.545123

3D Structure

Snapshot

Ligand structure

0C3

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.
-287.592	-261.902	83.648	-35.833	-73.501	-0.178

Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C3)

Summations of interaction energy for fragment #261(A:1:0C3)

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.
-287.592	-261.902	83.648	-35.833	-73.501	0.178

Interaction energy analysis for fragmet #261(A:1:0C3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.824 / q_NPA : -0.920

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].
1	A	128	TRP	1	0.809	0.902	14.967	-12.582	-12.582	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.115	0.051	17.385	-0.319	-0.319	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.016	0.011	14.628	0.451	0.451	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.922	-0.945	16.837	12.368	12.368	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.782	-0.909	16.465	12.837	12.837	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.052	-0.024	11.888	0.449	0.449	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.864	-0.900	14.727	16.382	16.382	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.017	-0.003	10.743	1.277	1.277	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.011	-0.003	10.928	-1.025	-1.025	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.859	0.908	1.768	-117.698	-115.486	13.165	-8.234	-7.143	0.112
11	A	138	PRO	0	-0.026	-0.023	6.876	1.148	1.148	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.031	-0.009	2.330	-2.744	3.334	3.534	-2.348	-7.264	0.027
13	A	140	GLY	0	0.055	0.023	2.104	2.535	4.519	5.778	-3.845	-3.916	-0.001
14	A	141	LYS	1	0.884	0.946	2.772	-29.805	-33.116	0.115	3.718	-0.522	0.001
15	A	142	GLY	0	0.109	0.048	5.879	0.363	0.363	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.921	0.968	8.595	-16.210	-16.210	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.025	0.001	10.208	-0.502	-0.502	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.051	0.009	10.182	-1.004	-1.004	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.045	-0.008	6.668	1.139	1.139	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.033	0.025	2.353	-6.809	-4.846	5.450	-1.651	-5.762	0.016
21	A	148	TYR	0	-0.017	-0.001	4.642	3.167	3.446	-0.001	-0.011	-0.268	0.000
22	A	149	LEU	0	0.057	0.044	5.217	-0.783	-0.783	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.024	-0.018	7.558	-2.234	-2.234	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.844	0.908	9.597	-17.120	-17.120	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.791	-0.867	12.316	13.544	13.544	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.864	0.919	14.092	-14.599	-14.599	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.047	-0.027	17.715	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.040	-0.039	15.696	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.905	0.944	16.097	-13.731	-13.731	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.025	0.024	8.933	0.827	0.827	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.011	-0.010	8.091	0.446	0.446	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.032	-0.019	6.093	-0.399	-0.399	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.009	0.006	2.780	1.946	2.952	0.645	-0.562	-1.088	0.004
34	A	161	LEU	0	-0.008	0.002	4.789	-3.515	-3.345	-0.001	-0.007	-0.162	0.000
35	A	162	LYS	1	0.926	0.977	4.215	-19.419	-19.094	-0.001	-0.016	-0.309	0.000
36	A	163	VAL	0	-0.028	-0.018	6.509	-2.064	-2.064	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.019	0.009	8.762	0.514	0.514	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.012	0.005	11.702	-0.837	-0.837	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.831	0.923	15.331	-12.714	-12.714	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.042	0.020	17.908	-0.266	-0.266	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.041	-0.017	15.409	-0.748	-0.748	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.030	-0.017	13.732	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.734	-0.867	16.299	11.376	11.376	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.785	0.898	19.446	-12.491	-12.491	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.061	-0.024	16.413	-0.172	-0.172	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.030	0.026	18.342	-0.161	-0.161	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.044	-0.023	14.257	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.845	-0.913	15.691	11.233	11.233	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.000	-0.009	17.281	0.112	0.112	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.056	-0.034	13.235	-0.651	-0.651	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.031	0.017	11.326	0.311	0.311	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.979	0.973	13.580	-10.266	-10.266	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.879	0.966	15.645	-11.345	-11.345	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.876	-0.933	8.037	16.913	16.913	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.010	-0.016	11.189	0.326	0.326	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.948	-0.968	12.707	10.937	10.937	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.011	0.005	13.192	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.039	-0.044	6.181	-0.246	-0.246	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.070	-0.039	11.746	0.022	0.022	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.070	-0.037	12.912	-0.537	-0.537	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.046	-0.004	12.473	-0.440	-0.440	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.858	0.921	12.887	-12.147	-12.147	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.074	0.023	12.733	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.033	0.032	11.878	0.760	0.760	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.036	0.021	11.351	0.219	0.219	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.045	-0.013	9.995	0.384	0.384	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.029	0.005	2.561	-1.282	-0.068	0.612	-0.375	-1.451	-0.001
68	A	195	ARG	1	0.928	0.978	6.792	-15.956	-15.956	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.024	0.021	6.222	0.698	0.698	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.047	-0.041	7.258	-0.648	-0.648	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.025	0.010	10.384	-0.871	-0.871	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.028	-0.006	10.760	0.802	0.802	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.005	-0.004	12.793	-0.596	-0.596	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.031	0.024	14.593	0.964	0.964	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.793	-0.899	17.158	13.163	13.163	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.068	0.037	19.829	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.028	0.008	18.941	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.820	0.886	14.878	-15.587	-15.587	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.026	0.013	12.863	-0.678	-0.678	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.005	-0.006	10.767	1.381	1.381	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.028	0.017	7.171	-0.882	-0.882	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.007	-0.008	7.179	1.468	1.468	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.002	-0.005	2.542	-1.995	-0.955	0.283	-0.199	-1.123	-0.002
84	A	211	GLU	-1	-0.793	-0.905	4.578	21.122	21.559	-0.001	-0.115	-0.321	0.000
85	A	212	TYR	0	-0.035	-0.020	2.234	-9.068	-4.390	4.898	-3.576	-6.000	-0.014
86	A	213	ALA	0	0.024	0.013	2.086	-9.780	-10.557	8.177	-2.831	-4.569	0.028
87	A	214	PRO	0	0.019	0.003	1.674	-10.872	-18.183	19.649	-7.126	-5.211	-0.074
88	A	215	LEU	0	-0.022	-0.003	3.483	4.371	5.467	0.050	-0.344	-0.802	-0.002
89	A	216	GLY	0	-0.014	0.003	2.561	4.602	5.739	7.231	-3.931	-4.437	0.011
90	A	217	THR	0	0.016	-0.008	2.763	-9.546	-11.265	1.508	4.215	-4.004	0.005
91	A	218	VAL	0	0.051	0.018	5.417	1.049	1.049	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.017	0.013	5.990	-1.160	-1.160	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.907	0.958	2.448	-94.223	-89.694	2.074	-2.858	-3.745	0.035
94	A	221	GLU	-1	-0.832	-0.911	7.005	27.571	27.571	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.004	0.014	9.574	-2.066	-2.066	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.031	-0.018	9.511	-2.355	-2.355	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.838	0.938	9.509	-32.358	-32.358	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.037	-0.025	11.704	-1.572	-1.572	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.054	-0.001	14.168	-1.705	-1.705	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.922	0.943	16.057	-14.687	-14.687	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.040	-0.016	12.431	0.371	0.371	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.847	-0.916	18.222	14.420	14.420	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.755	-0.877	20.677	11.840	11.840	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.055	0.042	22.063	0.348	0.348	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.884	0.968	13.148	-21.023	-21.023	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.042	-0.032	17.196	0.750	0.750	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.009	-0.001	17.742	0.195	0.195	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.062	0.018	17.198	-0.284	-0.284	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.018	-0.004	12.411	0.621	0.621	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.014	-0.016	14.704	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.023	0.000	16.840	-0.431	-0.431	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.846	-0.924	14.001	18.085	18.085	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.017	-0.022	11.164	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.024	0.014	14.079	-0.403	-0.403	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.006	-0.008	17.304	-0.860	-0.860	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.002	0.001	13.114	-0.411	-0.411	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.011	-0.015	13.369	-0.322	-0.322	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.014	0.014	16.216	-0.662	-0.662	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.017	0.018	16.122	-0.379	-0.379	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.021	0.000	14.534	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.007	-0.002	17.361	-0.648	-0.648	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.061	-0.027	20.278	-0.462	-0.462	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.903	0.952	19.325	-11.028	-11.028	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.853	0.926	21.369	-9.259	-9.259	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.028	-0.011	15.113	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.016	-0.006	16.856	0.023	0.023	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.012	-0.018	8.100	-0.483	-0.483	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.771	0.836	12.726	-12.105	-12.105	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.806	-0.907	8.174	17.062	17.062	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.018	0.013	9.274	1.032	1.032	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.987	0.986	6.899	-19.635	-19.635	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.070	0.046	7.115	1.201	1.201	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.961	-0.991	4.167	26.017	26.222	0.000	-0.033	-0.171	0.000
134	A	261	ASN	0	-0.126	-0.062	2.647	-4.358	-1.417	0.510	-1.335	-2.116	-0.013
135	A	262	LEU	0	-0.023	-0.007	4.109	-0.859	-0.589	0.001	-0.026	-0.244	0.000
136	A	263	LEU	0	-0.038	-0.025	2.371	-2.784	1.398	8.419	-2.673	-9.928	0.030
137	A	264	LEU	0	0.022	0.030	5.235	-4.009	-4.009	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.011	-0.004	5.266	2.342	2.342	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.012	-0.036	7.299	1.386	1.386	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.043	-0.006	9.266	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.010	0.008	10.174	-0.730	-0.730	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.845	-0.920	10.545	21.132	21.132	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.008	-0.010	9.386	2.105	2.105	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.762	0.867	6.979	-21.985	-21.985	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.010	0.010	6.429	1.933	1.933	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.012	-0.006	2.670	-2.204	-0.828	1.129	-0.991	-1.515	0.009
147	A	274	ASP	-1	-0.889	-0.944	2.646	18.371	19.947	0.425	-0.670	-1.330	0.007
148	A	275	PHE	0	0.024	-0.009	4.659	-1.163	-1.053	-0.001	-0.009	-0.100	0.000
149	A	276	GLY	0	0.046	0.051	7.176	-1.110	-1.110	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.043	-0.014	8.967	-0.846	-0.846	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.021	0.024	11.208	-0.819	-0.819	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.081	-0.050	13.084	-0.362	-0.362	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.020	0.010	16.787	0.175	0.175	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.002	0.027	20.125	-0.114	-0.114	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.014	-0.014	22.486	-0.153	-0.153	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.029	0.005	20.848	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.026	-0.031	23.068	0.057	0.057	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.819	0.914	18.738	-10.177	-10.177	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.031	1.037	21.928	-8.543	-8.543	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.009	-0.018	17.088	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.029	0.007	19.153	0.111	0.111	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.016	0.002	12.880	0.164	0.164	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.054	-0.030	14.179	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.065	0.027	11.673	0.352	0.352	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.030	-0.034	12.265	-0.603	-0.603	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.020	-0.003	14.131	0.165	0.165	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.853	-0.909	14.668	13.849	13.849	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.060	-0.089	11.716	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.038	-0.002	15.228	-0.348	-0.348	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.007	0.013	17.743	-0.242	-0.242	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.039	-0.001	21.065	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.766	-0.872	22.802	9.844	9.844	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.024	-0.010	16.445	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.001	0.010	20.260	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.862	-0.898	22.347	8.638	8.638	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.048	-0.022	24.122	-0.304	-0.304	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.801	0.874	25.108	-8.917	-8.917	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.036	0.013	24.623	0.207	0.207	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.014	0.013	20.198	0.320	0.320	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.835	-0.934	22.775	9.410	9.410	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.806	-0.929	20.197	10.109	10.109	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.838	0.931	20.294	-9.145	-9.145	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.005	0.004	16.983	0.136	0.136	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.692	-0.850	15.432	13.253	13.253	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.037	-0.012	17.089	0.333	0.333	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.031	0.026	18.506	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.020	-0.023	14.392	0.099	0.099	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.004	0.010	15.381	0.604	0.604	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.032	0.014	16.615	0.255	0.255	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.023	-0.017	15.982	0.032	0.032	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.008	0.000	11.035	0.389	0.389	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.056	-0.009	15.128	0.449	0.449	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.009	-0.015	17.965	0.098	0.098	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.814	-0.870	12.983	18.300	18.300	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.017	-0.016	11.545	0.776	0.776	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.024	0.026	16.591	0.199	0.199	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.051	-0.043	19.917	-0.261	-0.261	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.030	0.022	16.895	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.864	0.934	15.571	-16.369	-16.369	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.030	0.028	15.145	-0.572	-0.572	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.007	-0.007	17.322	-0.324	-0.324	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.044	-0.041	19.896	-0.571	-0.571	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.873	-0.929	17.225	14.641	14.641	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.038	-0.032	19.995	-0.591	-0.591	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.037	-0.005	20.732	0.663	0.663	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.027	0.004	22.199	0.022	0.022	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.096	0.036	19.457	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.017	-0.008	21.905	0.158	0.158	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.855	-0.935	25.366	10.310	10.310	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.062	0.041	19.448	-0.213	-0.213	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.005	-0.011	22.824	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.906	0.956	24.066	-9.001	-9.001	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.916	0.958	23.953	-10.321	-10.321	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.059	0.044	19.882	-0.230	-0.230	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.056	-0.018	24.154	-0.282	-0.282	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.878	0.934	27.190	-8.603	-8.603	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.043	-0.020	25.792	-0.140	-0.140	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.965	-0.984	26.948	8.839	8.839	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.009	0.007	24.520	0.321	0.321	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.003	-0.001	26.288	-0.297	-0.297	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.030	0.015	24.781	0.410	0.410	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.029	0.024	24.597	-0.363	-0.363	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.878	-0.950	27.884	9.435	9.435	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.064	-0.035	23.484	-0.122	-0.122	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.032	0.001	24.908	0.241	0.241	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.031	-0.008	27.257	-0.560	-0.560	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.897	-0.968	28.650	8.776	8.776	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.029	0.028	29.233	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.040	0.019	24.445	0.045	0.045	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.852	0.914	25.406	-9.671	-9.671	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.791	-0.861	27.594	9.076	9.076	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.010	0.009	22.045	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.009	-0.002	21.719	0.022	0.022	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.025	-0.020	24.085	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.780	0.879	26.607	-9.081	-9.081	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.027	-0.004	20.479	-0.161	-0.161	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.012	-0.001	20.648	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.940	0.984	24.276	-9.187	-9.187	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.028	0.005	26.200	0.033	0.033	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.000	0.015	27.787	0.141	0.141	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.094	0.037	25.465	0.010	0.010	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.062	-0.045	26.868	0.057	0.057	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.029	-0.024	29.481	0.014	0.014	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.707	0.841	22.526	-10.019	-10.019	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.077	0.050	24.857	-0.177	-0.177	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.086	-0.051	25.000	0.154	0.154	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.058	0.012	19.178	0.057	0.057	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.886	0.961	22.795	-8.584	-8.584	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.793	-0.904	25.789	8.873	8.873	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.031	-0.012	20.638	0.036	0.036	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.006	-0.017	20.450	0.079	0.079	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.923	-0.955	23.923	8.967	8.967	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.037	-0.014	25.708	-0.146	-0.146	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.023	0.004	27.387	0.222	0.222	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.016	-0.017	21.637	0.175	0.175	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.028	0.023	21.231	0.342	0.342	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.026	-0.014	24.625	0.167	0.167	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.021	27.072	0.013	0.013	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.127	-0.081	24.262	0.076	0.076	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.908	-0.932	21.575	13.116	13.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C3)