FMO DATABASE

FMODB ID: P49NX

Calculation Name: 3UOH-B-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0C4

PDB ID: 3UOH

Chain ID: B

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

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	0C4
LigandFragmentNumber	261
LigandCharge	0C4=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3763399.665214
FMO2-HF: Nuclear repulsion	3655280.733084
FMO2-HF: Total energy	-108118.93213
FMO2-MP2: Total energy	-108432.35694

3D Structure

Snapshot

Ligand structure

0C4

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.
-286.177	-253.407	77.315	-36.108	-73.978	-0.037

Interactive mode: IFIE and PIEDA for fragment #261(B:1:0C4)

Summations of interaction energy for fragment #261(B:1:0C4)

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.
-286.177	-253.407	77.315	-36.108	-73.978	0.037

Interaction energy analysis for fragmet #261(B:1:0C4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.964 / q_NPA : -1.000

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	B	128	TRP	1	0.807	0.897	14.758	-12.522	-12.522	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.085	0.032	17.650	-0.335	-0.335	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.017	0.005	14.409	0.319	0.319	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.886	-0.939	16.571	14.153	14.153	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.853	-0.930	16.483	12.671	12.671	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.070	-0.040	11.869	0.444	0.444	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.962	-0.972	14.497	16.829	16.829	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.016	-0.018	11.711	1.181	1.181	0.000	0.000	0.000	0.000
9	B	136	GLY	0	-0.001	-0.002	10.330	-0.625	-0.625	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.933	0.963	2.434	-87.849	-82.372	1.338	-3.514	-3.301	0.045
11	B	138	PRO	0	-0.014	-0.013	6.870	0.200	0.200	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.058	-0.026	2.665	-4.331	1.727	3.064	-2.204	-6.917	0.032
13	B	140	GLY	0	0.071	0.010	2.298	6.568	9.677	2.604	-2.471	-3.242	-0.002
14	B	141	LYS	1	0.866	0.938	3.046	-29.685	-30.783	0.065	1.485	-0.452	0.001
15	B	142	GLY	0	0.091	0.031	6.405	0.116	0.116	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.907	0.960	8.349	-15.573	-15.573	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.017	-0.002	11.216	-0.892	-0.892	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.026	0.031	10.689	-0.927	-0.927	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.022	-0.018	6.935	1.241	1.241	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.042	0.030	2.747	-5.978	-3.007	0.823	-0.963	-2.831	0.010
21	B	148	TYR	0	0.002	0.011	4.834	4.326	4.536	-0.001	-0.006	-0.203	0.000
22	B	149	LEU	0	0.031	0.022	5.296	-0.219	-0.219	0.000	0.000	0.000	0.000
23	B	150	ALA	0	0.006	0.007	7.695	-2.355	-2.355	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.928	0.978	9.452	-19.150	-19.150	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.787	-0.884	11.839	13.425	13.425	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.925	0.964	14.145	-14.681	-14.681	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.004	0.020	17.572	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.057	-0.048	15.817	0.243	0.243	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.945	0.976	16.040	-13.520	-13.520	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.006	0.010	9.402	1.018	1.018	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.027	-0.020	7.463	0.083	0.083	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.030	-0.013	6.226	-0.719	-0.719	0.000	0.000	0.000	0.000
33	B	160	ALA	0	-0.007	-0.003	2.787	1.923	2.981	0.635	-0.620	-1.073	0.005
34	B	161	LEU	0	0.018	0.005	4.771	-3.227	-3.084	-0.001	-0.007	-0.135	0.000
35	B	162	LYS	1	0.912	0.980	4.189	-20.734	-20.410	0.000	-0.019	-0.304	0.000
36	B	163	VAL	0	-0.025	-0.008	6.964	-1.945	-1.945	0.000	0.000	0.000	0.000
37	B	164	LEU	0	-0.009	-0.011	9.513	0.556	0.556	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.029	-0.009	12.073	-0.729	-0.729	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.959	0.977	15.368	-12.769	-12.769	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.057	0.028	17.228	-0.419	-0.419	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.061	-0.043	16.023	-0.733	-0.733	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.044	-0.001	13.723	0.155	0.155	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.878	-0.925	17.600	10.552	10.552	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.950	0.983	20.801	-11.626	-11.626	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.066	-0.031	17.655	-0.196	-0.196	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.026	0.023	19.539	-0.063	-0.063	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.026	-0.013	15.891	-0.291	-0.291	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.914	-0.994	17.687	11.424	11.424	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.003	0.004	18.417	0.458	0.458	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.034	0.039	17.344	-0.323	-0.323	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.029	0.014	12.547	0.283	0.283	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.875	0.934	15.777	-11.665	-11.665	0.000	0.000	0.000	0.000
53	B	180	ARG	1	1.013	1.016	17.884	-9.969	-9.969	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.871	-0.961	13.927	12.786	12.786	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.002	0.008	12.465	0.178	0.178	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.936	-0.976	13.804	10.713	10.713	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.037	0.003	14.332	-0.152	-0.152	0.000	0.000	0.000	0.000
58	B	185	GLN	0	-0.024	-0.037	9.527	0.107	0.107	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.038	0.010	13.033	0.315	0.315	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.051	-0.034	14.202	0.127	0.127	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.067	-0.014	13.096	-0.336	-0.336	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.874	0.932	12.898	-11.645	-11.645	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.071	0.042	12.724	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.009	0.018	11.792	0.632	0.632	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.062	0.006	11.113	1.345	1.345	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.038	0.008	9.808	0.576	0.576	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.046	-0.012	2.228	-1.006	-0.433	1.792	-0.535	-1.830	-0.001
68	B	195	ARG	1	0.981	0.999	6.682	-14.944	-14.944	0.000	0.000	0.000	0.000
69	B	196	LEU	0	-0.019	-0.009	6.754	0.772	0.772	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.068	-0.033	7.167	-0.655	-0.655	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.043	0.008	10.478	-0.868	-0.868	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.004	0.001	11.308	0.948	0.948	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.003	0.008	13.025	-0.703	-0.703	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.007	-0.010	15.036	0.921	0.921	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.759	-0.851	17.530	13.159	13.159	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.050	-0.034	20.087	-0.518	-0.518	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.003	-0.022	19.538	0.120	0.120	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.940	0.981	14.843	-15.063	-15.063	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.021	-0.012	13.578	-0.628	-0.628	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.032	-0.030	11.178	1.324	1.324	0.000	0.000	0.000	0.000
81	B	208	LEU	0	-0.019	-0.008	7.418	-0.777	-0.777	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.041	-0.011	7.827	1.298	1.298	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.009	-0.009	2.882	-1.639	-0.866	0.093	-0.133	-0.733	-0.001
84	B	211	GLU	-1	-0.753	-0.876	4.623	20.641	21.004	-0.001	-0.078	-0.285	0.000
85	B	212	TYR	0	-0.050	-0.025	2.281	-14.093	-7.735	5.632	-4.074	-7.916	-0.010
86	B	213	ALA	0	0.059	0.029	2.085	-9.300	-10.271	8.794	-3.004	-4.820	0.029
87	B	214	PRO	0	0.002	-0.002	1.630	-9.325	-20.311	25.760	-9.005	-5.768	-0.078
88	B	215	LEU	0	-0.008	0.012	3.179	5.982	7.619	0.151	-0.658	-1.130	-0.006
89	B	216	GLY	0	-0.034	0.002	2.748	5.232	7.179	3.575	-2.352	-3.170	0.009
90	B	217	THR	0	0.037	0.007	2.785	-7.641	-7.270	1.065	1.647	-3.084	0.004
91	B	218	VAL	0	0.106	0.046	5.613	1.047	1.047	0.000	0.000	0.000	0.000
92	B	219	TYR	0	0.034	0.027	5.918	-0.649	-0.649	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.893	0.954	3.065	-82.946	-80.348	0.714	-1.286	-2.027	0.011
94	B	221	GLU	-1	-0.839	-0.918	7.979	23.798	23.798	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.035	0.021	10.095	-1.666	-1.666	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.071	-0.034	10.041	1.550	1.550	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.824	0.910	7.091	-40.589	-40.589	0.000	0.000	0.000	0.000
98	B	225	LEU	0	0.011	0.006	12.342	-1.298	-1.298	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.043	-0.011	15.079	-1.773	-1.773	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.925	0.962	17.075	-14.625	-14.625	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.056	-0.024	12.813	0.566	0.566	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.801	-0.897	18.762	14.031	14.031	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.823	-0.929	20.878	11.947	11.947	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.091	0.063	22.529	-0.416	-0.416	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.859	0.993	13.992	-20.337	-20.337	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.033	-0.049	17.764	0.481	0.481	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.018	0.021	18.514	0.265	0.265	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.058	0.012	17.498	-0.415	-0.415	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.059	-0.035	13.160	0.037	0.037	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.041	-0.026	15.542	0.007	0.007	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.012	-0.012	17.593	-0.587	-0.587	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.872	-0.959	14.460	17.390	17.390	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.029	-0.028	11.126	-0.108	-0.108	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.022	0.015	14.653	-0.330	-0.330	0.000	0.000	0.000	0.000
115	B	242	ASN	0	0.000	-0.006	17.667	-0.905	-0.905	0.000	0.000	0.000	0.000
116	B	243	ALA	0	-0.009	0.015	13.294	-0.370	-0.370	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.039	0.019	13.863	-0.415	-0.415	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.063	0.042	16.500	-0.597	-0.597	0.000	0.000	0.000	0.000
119	B	246	TYR	0	-0.041	-0.018	15.599	-0.408	-0.408	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.056	-0.018	14.644	-0.171	-0.171	0.000	0.000	0.000	0.000
121	B	248	HIS	0	0.061	0.029	17.450	-0.587	-0.587	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.084	-0.043	20.555	-0.365	-0.365	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.859	0.923	18.935	-10.575	-10.575	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.881	0.937	21.245	-8.982	-8.982	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.029	-0.014	15.047	0.054	0.054	0.000	0.000	0.000	0.000
126	B	253	ILE	0	-0.002	-0.004	17.452	0.130	0.130	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.025	-0.017	15.250	0.268	0.268	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.789	0.897	10.582	-14.210	-14.210	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.877	-0.945	8.689	15.874	15.874	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.088	-0.056	8.195	1.182	1.182	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.926	0.977	7.414	-19.475	-19.475	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.073	0.025	7.392	1.122	1.122	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.897	-0.954	4.285	23.891	24.101	-0.001	-0.054	-0.156	0.000
134	B	261	ASN	0	-0.085	-0.049	2.420	-6.197	-3.443	1.804	-1.684	-2.873	-0.023
135	B	262	LEU	0	0.019	0.028	4.206	-1.064	-0.430	0.070	-0.136	-0.569	-0.004
136	B	263	LEU	0	-0.032	-0.045	2.700	-0.154	0.716	10.713	-1.987	-9.596	0.004
137	B	264	LEU	0	0.009	0.014	5.523	-3.200	-3.200	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.053	-0.051	5.470	2.205	2.205	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.095	-0.071	7.339	0.196	0.196	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.033	-0.023	9.486	0.460	0.460	0.000	0.000	0.000	0.000
141	B	268	GLY	0	0.013	-0.007	11.865	0.871	0.871	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.771	-0.832	10.131	21.554	21.554	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.053	0.038	9.705	2.242	2.242	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.812	0.887	6.851	-21.118	-21.118	0.000	0.000	0.000	0.000
145	B	272	ILE	0	-0.009	-0.008	6.835	1.788	1.816	-0.001	-0.003	-0.024	0.000
146	B	273	ALA	0	-0.025	-0.005	3.054	-1.103	-1.176	2.480	-0.848	-1.560	-0.004
147	B	274	ASP	-1	-0.741	-0.852	4.913	15.026	15.275	0.000	-0.053	-0.196	0.000
148	B	275	PHE	0	-0.013	-0.021	5.859	0.878	1.012	-0.001	-0.001	-0.131	0.000
149	B	276	GLY	0	-0.052	-0.033	7.598	-0.234	-0.234	0.000	0.000	0.000	0.000
150	B	277	TRP	0	0.060	0.010	7.257	0.846	0.908	-0.001	0.000	-0.061	0.000
151	B	278	SER	0	-0.029	-0.015	6.231	0.430	0.430	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.014	0.004	2.734	-3.721	-1.594	3.177	-1.238	-4.066	0.014
153	B	280	HIS	0	0.048	0.024	2.435	-2.372	-0.520	1.628	-1.133	-2.346	-0.004
154	B	281	ALA	0	0.067	0.048	2.605	-3.271	-0.495	1.340	-1.143	-2.973	0.006
155	B	282	PRO	0	-0.111	-0.041	3.877	-5.879	-5.647	0.005	-0.031	-0.206	0.000
156	B	283	SER	0	0.013	-0.010	6.527	1.817	1.817	0.000	0.000	0.000	0.000
157	B	284	SER	0	0.047	-0.005	8.619	-3.223	-3.223	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.930	0.988	10.414	-26.664	-26.664	0.000	0.000	0.000	0.000
159	B	286	ARG	1	1.000	1.012	11.800	-17.025	-17.025	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.042	0.021	13.025	-0.752	-0.752	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.019	-0.009	10.333	1.024	1.024	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.035	-0.015	10.361	0.511	0.511	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.058	-0.022	12.819	-0.378	-0.378	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.055	0.050	12.011	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.048	-0.036	12.516	0.293	0.293	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.049	0.001	14.066	0.149	0.149	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.878	-0.917	14.871	13.808	13.808	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.034	-0.082	11.881	-0.258	-0.258	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.058	-0.021	15.266	-0.170	-0.170	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.066	0.032	17.533	-0.210	-0.210	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.038	0.012	20.799	-0.044	-0.044	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.778	-0.880	23.218	9.863	9.863	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.012	-0.002	18.758	0.043	0.043	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.082	-0.044	20.453	-0.040	-0.040	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.889	-0.944	22.567	8.849	8.849	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.044	0.004	24.949	-0.298	-0.298	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.819	0.901	25.759	-9.190	-9.190	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.035	-0.008	24.921	0.264	0.264	0.000	0.000	0.000	0.000
179	B	306	HIS	0	0.035	0.002	19.587	-0.138	-0.138	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.852	-0.926	23.713	9.358	9.358	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.907	-0.989	21.204	9.843	9.843	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.807	0.909	20.830	-8.806	-8.806	0.000	0.000	0.000	0.000
183	B	310	VAL	0	0.007	0.018	17.605	0.090	0.090	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.767	-0.899	15.710	12.959	12.959	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.020	-0.017	17.556	0.461	0.461	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.014	0.030	18.534	-0.191	-0.191	0.000	0.000	0.000	0.000
187	B	314	SER	0	0.027	0.001	14.736	0.076	0.076	0.000	0.000	0.000	0.000
188	B	315	LEU	0	-0.005	0.008	16.043	0.429	0.429	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.019	0.009	17.490	0.210	0.210	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.037	-0.022	15.529	0.002	0.002	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.018	-0.013	11.317	0.395	0.395	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.016	0.013	15.228	0.391	0.391	0.000	0.000	0.000	0.000
193	B	320	TYR	0	0.010	0.001	18.294	0.139	0.139	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.805	-0.871	13.122	18.328	18.328	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.030	-0.013	12.285	0.628	0.628	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.019	0.015	16.710	0.206	0.206	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.081	-0.045	19.840	-0.234	-0.234	0.000	0.000	0.000	0.000
198	B	325	GLY	0	-0.006	-0.004	16.946	-0.069	-0.069	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.921	0.958	16.340	-12.374	-12.374	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.042	0.021	15.428	-0.522	-0.522	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.001	0.001	17.606	-0.285	-0.285	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.029	-0.036	19.793	-0.488	-0.488	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.930	-0.941	18.021	14.356	14.356	0.000	0.000	0.000	0.000
204	B	331	ALA	0	0.000	-0.012	20.161	-0.598	-0.598	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.044	-0.020	21.246	0.071	0.071	0.000	0.000	0.000	0.000
206	B	333	THR	0	0.011	0.007	22.854	-0.053	-0.053	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.065	0.027	16.929	-0.041	-0.041	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.018	0.010	22.610	-0.119	-0.119	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.875	-0.954	25.779	9.509	9.509	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.019	0.003	19.534	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.016	0.003	22.983	0.012	0.012	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.885	0.958	24.344	-9.237	-9.237	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.946	0.984	24.596	-10.743	-10.743	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.040	0.049	20.191	-0.152	-0.152	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.031	-0.009	24.107	-0.277	-0.277	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.814	0.905	26.975	-8.710	-8.710	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.045	-0.029	26.271	-0.149	-0.149	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.897	-0.949	27.201	8.805	8.805	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.031	-0.025	24.218	0.361	0.361	0.000	0.000	0.000	0.000
220	B	347	THR	0	0.007	0.009	26.495	-0.171	-0.171	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.052	0.006	24.891	0.396	0.396	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.004	0.011	24.573	-0.320	-0.320	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.872	-0.956	27.796	9.384	9.384	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.075	-0.034	23.550	-0.162	-0.162	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.039	-0.003	24.840	0.209	0.209	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.030	0.041	27.473	-0.572	-0.572	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.883	-0.980	28.282	8.957	8.957	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.042	0.027	29.759	-0.134	-0.134	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.062	0.029	24.741	0.104	0.104	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.880	0.961	25.985	-9.731	-9.731	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.840	-0.906	27.886	9.030	9.030	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.031	0.013	22.825	-0.062	-0.062	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.004	-0.009	22.255	0.038	0.038	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.021	-0.030	24.366	-0.075	-0.075	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.794	0.896	27.465	-9.090	-9.090	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.020	-0.006	21.228	-0.138	-0.138	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.056	-0.010	20.660	0.046	0.046	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.902	0.968	24.556	-9.164	-9.164	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.009	-0.002	26.494	0.041	0.041	0.000	0.000	0.000	0.000
240	B	367	ASN	0	-0.039	-0.028	28.063	0.058	0.058	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.087	0.048	25.833	0.034	0.034	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.017	-0.019	27.181	0.123	0.123	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.030	-0.027	30.159	0.057	0.057	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.771	0.888	23.306	-10.049	-10.049	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.056	0.046	25.350	-0.154	-0.154	0.000	0.000	0.000	0.000
246	B	373	MET	0	0.009	0.002	25.239	0.166	0.166	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.032	-0.005	19.595	0.018	0.018	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.945	0.981	23.375	-9.073	-9.073	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.788	-0.906	26.358	8.989	8.989	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.060	-0.019	21.380	0.049	0.049	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.031	-0.024	21.022	0.159	0.159	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.988	-0.993	24.563	8.870	8.870	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.047	0.003	26.524	-0.179	-0.179	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.040	0.003	28.257	0.186	0.186	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.045	-0.032	22.611	0.188	0.188	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.033	-0.007	22.372	0.296	0.296	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.042	-0.027	25.540	0.066	0.066	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.057	-0.014	27.896	0.009	0.009	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.078	-0.057	25.435	-0.188	-0.188	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.931	-0.946	22.663	12.824	12.824	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:1:0C4)