FMO DATABASE

FMODB ID: X14ZP

Calculation Name: 3UO5-A-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0BX

PDB ID: 3UO5

Chain ID: A

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
LigandCharge	0BX=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3781804.552434
FMO2-HF: Nuclear repulsion	3676254.927677
FMO2-HF: Total energy	-105549.624757
FMO2-MP2: Total energy	-105862.694559

3D Structure

Snapshot

Ligand structure

0BX

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.
-274.874	-247.913	68.836	-32.087	-63.708	-0.145

Interactive mode: IFIE and PIEDA for fragment #261(A:501:0BX)

Summations of interaction energy for fragment #261(A:501:0BX)

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.
-274.874	-247.913	68.836	-32.087	-63.708	0.145

Interaction energy analysis for fragmet #261(A:501:0BX)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.930

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	0.801	0.892	15.143	-12.674	-12.674	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.085	0.030	17.353	-0.306	-0.306	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.037	0.023	14.633	0.440	0.440	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.930	-0.958	16.848	12.391	12.391	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.762	-0.866	16.375	12.911	12.911	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.047	-0.031	11.939	0.430	0.430	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.889	-0.920	14.657	16.323	16.323	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.011	-0.009	10.709	1.277	1.277	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.007	-0.005	10.556	-0.864	-0.864	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.853	0.909	1.829	-115.183	-112.009	11.819	-8.328	-6.665	0.110
11	A	138	PRO	0	-0.043	-0.030	6.759	1.443	1.443	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.026	-0.009	2.233	-4.092	1.900	4.094	-2.510	-7.576	0.030
13	A	140	GLY	0	0.062	0.027	2.164	1.841	3.919	4.661	-2.974	-3.765	-0.001
14	A	141	LYS	1	0.880	0.941	2.783	-29.514	-32.357	0.130	3.154	-0.440	0.001
15	A	142	GLY	0	0.074	0.044	6.293	-0.467	-0.467	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.945	0.968	7.863	-16.948	-16.948	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.027	-0.008	11.085	-0.657	-0.657	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.016	0.002	10.168	-1.002	-1.002	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.037	-0.005	6.534	1.378	1.378	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.022	0.029	2.453	-7.169	-4.298	3.252	-1.384	-4.739	0.015
21	A	148	TYR	0	-0.002	0.002	4.561	2.892	3.166	-0.001	-0.012	-0.262	0.000
22	A	149	LEU	0	0.056	0.042	4.979	-0.416	-0.416	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.008	-0.007	7.603	-2.287	-2.287	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.852	0.936	9.569	-17.288	-17.288	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.789	-0.846	12.285	13.689	13.689	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.869	0.918	14.264	-14.587	-14.587	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.006	-0.015	17.832	-0.361	-0.361	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.082	-0.075	15.678	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.908	0.936	16.212	-13.784	-13.784	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.024	0.021	8.851	0.835	0.835	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.003	0.000	7.989	0.487	0.487	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.041	-0.029	5.968	-0.539	-0.539	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.013	0.009	2.868	1.859	2.923	0.557	-0.531	-1.089	0.004
34	A	161	LEU	0	-0.011	-0.001	4.859	-3.675	-3.497	-0.001	-0.007	-0.170	0.000
35	A	162	LYS	1	0.912	0.964	4.117	-17.787	-17.500	-0.001	-0.010	-0.276	0.000
36	A	163	VAL	0	-0.018	-0.006	6.779	-2.182	-2.182	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.014	0.012	8.533	0.767	0.767	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.036	-0.004	11.621	-0.587	-0.587	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.927	0.989	15.271	-12.000	-12.000	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.043	0.031	18.078	-0.353	-0.353	0.000	0.000	0.000	0.000
41	A	168	GLN	0	0.026	-0.007	15.724	-0.849	-0.849	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.048	-0.031	12.842	-0.134	-0.134	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.903	-0.955	16.780	10.653	10.653	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.862	0.940	20.532	-11.130	-11.130	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.046	-0.020	17.689	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.031	0.027	19.823	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.038	-0.016	14.904	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.791	-0.877	16.660	11.554	11.554	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.009	-0.017	17.533	0.167	0.167	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.010	0.001	14.844	-0.529	-0.529	0.000	0.000	0.000	0.000
51	A	178	LEU	0	-0.003	0.004	11.718	0.284	0.284	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.903	0.951	13.940	-10.319	-10.319	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.873	0.945	15.835	-11.031	-11.031	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.890	-0.941	8.122	16.176	16.176	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.021	0.001	11.458	0.255	0.255	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.856	-0.865	12.695	11.729	11.729	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.008	-0.001	14.225	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.026	-0.031	5.916	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.111	-0.123	11.662	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.105	-0.048	12.839	-0.342	-0.342	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.040	0.001	12.859	-0.446	-0.446	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.858	0.913	12.713	-11.936	-11.936	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.073	0.031	12.862	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.030	0.035	12.043	0.682	0.682	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.001	-0.014	11.219	0.232	0.232	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.017	-0.002	9.890	0.301	0.301	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.044	0.002	2.317	-0.871	-0.129	1.576	-0.518	-1.799	-0.001
68	A	195	ARG	1	0.988	0.994	6.619	-15.737	-15.737	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.012	0.017	6.249	0.832	0.832	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.061	-0.043	7.336	-0.565	-0.565	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.033	0.009	10.457	-0.849	-0.849	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.015	-0.004	10.859	0.716	0.716	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.003	-0.004	12.906	-0.573	-0.573	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.016	0.007	14.824	0.719	0.719	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.718	-0.836	17.368	13.246	13.246	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.003	-0.012	20.034	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.036	-0.008	18.935	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.896	0.938	14.288	-16.204	-16.204	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.038	-0.021	12.703	-0.680	-0.680	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.035	-0.030	10.913	1.373	1.373	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.023	0.014	7.376	-0.864	-0.864	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.029	-0.008	7.420	1.494	1.494	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.006	-0.002	2.574	-2.065	-1.124	0.267	-0.185	-1.022	-0.001
84	A	211	GLU	-1	-0.796	-0.911	4.497	21.157	21.604	0.000	-0.125	-0.322	0.000
85	A	212	TYR	0	-0.036	-0.024	2.241	-9.500	-4.770	5.371	-3.881	-6.220	-0.015
86	A	213	ALA	0	0.024	0.006	1.995	-9.605	-12.761	11.518	-3.440	-4.923	0.031
87	A	214	PRO	0	-0.004	-0.013	1.789	-9.362	-12.652	13.694	-5.324	-5.080	-0.066
88	A	215	LEU	0	0.008	0.010	3.709	5.023	5.776	0.021	-0.145	-0.630	-0.001
89	A	216	GLY	0	-0.026	0.015	2.924	2.731	4.750	2.413	-1.680	-2.753	0.006
90	A	217	THR	0	0.037	0.014	2.513	-9.889	-9.054	1.819	0.508	-3.162	0.005
91	A	218	VAL	0	0.052	0.015	5.425	1.300	1.300	0.000	0.000	0.000	0.000
92	A	219	TYR	0	-0.017	0.007	5.768	-1.022	-1.022	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.908	0.953	2.595	-90.338	-86.119	1.346	-2.329	-3.236	0.025
94	A	221	GLU	-1	-0.857	-0.934	7.007	27.491	27.491	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.017	0.017	9.518	-2.038	-2.038	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.034	-0.014	8.327	1.626	1.626	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.855	0.941	9.653	-31.542	-31.542	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.008	-0.001	11.451	-1.662	-1.662	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.105	-0.048	14.001	-2.177	-2.177	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.932	0.950	15.887	-14.960	-14.960	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.052	-0.014	12.575	0.792	0.792	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.822	-0.902	18.418	14.492	14.492	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.755	-0.850	20.970	11.758	11.758	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.053	0.046	22.054	0.428	0.428	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.944	0.999	13.463	-20.940	-20.940	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.059	-0.048	17.688	0.779	0.779	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.024	0.019	18.670	0.075	0.075	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.048	0.029	16.917	-0.293	-0.293	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.036	-0.015	12.261	0.505	0.505	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.018	-0.020	16.007	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.019	0.010	18.123	-0.672	-0.672	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.851	-0.934	14.246	17.709	17.709	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.009	-0.006	12.870	-0.292	-0.292	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.022	0.011	15.501	-0.424	-0.424	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.023	0.000	18.098	-0.879	-0.879	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.026	-0.011	14.248	-0.410	-0.410	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.012	-0.006	15.089	-0.389	-0.389	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.010	0.020	17.373	-0.588	-0.588	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.015	-0.007	15.772	-0.382	-0.382	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.040	-0.013	15.723	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.018	-0.012	18.336	-0.612	-0.612	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.092	-0.024	21.452	-0.457	-0.457	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.906	0.941	18.900	-10.884	-10.884	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.848	0.916	22.271	-9.107	-9.107	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.008	0.004	16.255	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.016	0.015	18.114	0.086	0.086	0.000	0.000	0.000	0.000
127	A	254	HIS	0	0.011	-0.012	9.189	-0.444	-0.444	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.744	0.837	13.964	-11.589	-11.589	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.834	-0.932	10.204	16.043	16.043	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.013	0.007	10.284	0.891	0.891	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.926	0.980	7.543	-17.819	-17.819	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.071	0.038	7.960	0.714	0.714	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.872	-0.962	4.417	24.079	24.203	-0.001	-0.013	-0.110	0.000
134	A	261	ASN	0	-0.107	-0.043	2.984	-1.800	-0.129	0.107	-0.754	-1.024	-0.009
135	A	262	LEU	0	-0.039	-0.006	5.304	-1.030	-0.951	-0.001	-0.003	-0.074	0.000
136	A	263	LEU	0	-0.021	-0.021	2.446	-1.495	1.856	6.197	-1.551	-7.997	0.012
137	A	264	LEU	0	0.010	0.016	5.178	-3.735	-3.735	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.001	-0.011	5.076	2.203	2.212	-0.001	-0.005	-0.003	0.000
139	A	266	SER	0	-0.065	-0.041	7.291	0.816	0.816	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.004	0.001	9.135	0.069	0.069	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.032	-0.006	10.003	-0.809	-0.809	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.820	-0.904	10.576	20.975	20.975	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.009	-0.004	9.528	1.955	1.955	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.804	0.896	7.327	-21.893	-21.893	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.010	0.016	7.675	1.529	1.529	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.002	-0.005	4.069	-0.684	-0.456	0.001	-0.031	-0.197	0.000
147	A	274	ASP	-1	-0.928	-0.982	4.510	17.573	17.757	-0.001	-0.009	-0.174	0.000
148	A	275	PHE	0	0.038	0.018	6.402	-0.362	-0.362	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.056	0.045	9.176	-0.736	-0.736	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.039	-0.027	10.937	-1.184	-1.184	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.001	0.027	13.140	-0.708	-0.708	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.057	-0.056	14.940	-0.279	-0.279	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.035	0.028	18.625	0.122	0.122	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.004	0.042	21.762	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.015	-0.027	24.070	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.037	0.030	22.084	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.011	-0.015	24.670	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.855	0.935	20.305	-10.191	-10.191	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.116	1.076	23.691	-9.258	-9.258	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.080	-0.059	18.473	-0.223	-0.223	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.003	-0.002	20.759	0.006	0.006	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.029	0.020	18.401	0.404	0.404	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.060	-0.027	14.793	0.006	0.006	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.007	0.005	13.256	0.112	0.112	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.015	-0.006	12.399	-0.909	-0.909	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.011	-0.015	14.963	0.051	0.051	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.826	-0.908	14.776	13.876	13.876	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.072	-0.094	11.864	-0.167	-0.167	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.038	-0.023	15.600	-0.306	-0.306	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.009	0.016	18.298	-0.204	-0.204	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.045	0.006	21.728	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.786	-0.877	23.981	9.718	9.718	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.006	-0.002	18.029	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.010	0.007	20.731	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.900	-0.941	22.954	8.568	8.568	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.063	-0.024	25.207	-0.284	-0.284	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.857	0.933	26.484	-8.811	-8.811	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.029	-0.004	26.089	0.222	0.222	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.016	0.003	21.489	0.252	0.252	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.830	-0.933	24.077	9.227	9.227	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.759	-0.945	21.194	9.924	9.924	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.801	0.905	21.214	-8.898	-8.898	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.021	-0.004	18.093	0.168	0.168	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.715	-0.853	16.535	12.792	12.792	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.020	-0.006	18.326	0.361	0.361	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.033	0.030	19.092	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.010	-0.018	15.299	0.197	0.197	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.022	0.002	16.489	0.541	0.541	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.026	0.010	17.783	0.222	0.222	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.036	-0.019	16.237	0.090	0.090	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.004	-0.006	11.399	0.317	0.317	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.040	0.000	15.382	0.377	0.377	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.016	-0.018	18.367	0.227	0.227	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.808	-0.866	12.718	18.168	18.168	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.029	-0.017	11.905	0.865	0.865	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.006	0.010	16.445	0.199	0.199	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.034	-0.034	19.699	-0.197	-0.197	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.010	0.016	16.888	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.877	0.933	15.903	-16.007	-16.007	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.042	0.035	15.264	-0.523	-0.523	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.002	-0.013	17.509	-0.273	-0.273	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.037	-0.036	20.044	-0.569	-0.569	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.885	-0.926	17.063	14.696	14.696	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.013	-0.015	20.177	-0.565	-0.565	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.044	-0.011	20.959	0.706	0.706	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.006	0.005	22.636	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.065	0.034	19.923	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.046	-0.002	22.155	0.187	0.187	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.869	-0.951	25.437	10.267	10.267	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.060	0.032	19.658	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.006	0.000	23.046	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.908	0.955	24.279	-8.966	-8.966	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.916	0.968	24.067	-10.357	-10.357	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.051	0.036	20.024	-0.216	-0.216	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.059	-0.024	24.307	-0.278	-0.278	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.851	0.926	27.433	-8.551	-8.551	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.039	-0.017	26.177	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.966	-0.982	27.119	8.785	8.785	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.006	-0.004	24.772	0.354	0.354	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.011	-0.007	26.318	-0.323	-0.323	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.030	0.022	24.790	0.381	0.381	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.029	0.026	24.389	-0.337	-0.337	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.872	-0.950	27.689	9.321	9.321	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.069	-0.033	23.487	-0.190	-0.190	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.042	-0.001	24.927	0.253	0.253	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.034	-0.013	27.284	-0.557	-0.557	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.901	-0.969	29.004	8.753	8.753	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.048	0.023	29.874	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.033	0.027	24.845	0.057	0.057	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.863	0.929	25.906	-9.617	-9.617	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.852	-0.922	27.986	8.957	8.957	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.003	0.005	23.338	-0.086	-0.086	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.001	-0.016	21.986	0.003	0.003	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.024	-0.018	24.617	-0.103	-0.103	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.826	0.926	27.753	-8.990	-8.990	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.016	-0.007	21.390	-0.171	-0.171	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.035	0.002	21.024	0.062	0.062	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.947	0.990	24.914	-8.960	-8.960	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.043	0.010	26.952	0.029	0.029	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.010	-0.001	28.416	0.119	0.119	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.096	0.043	26.582	0.055	0.055	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.053	-0.030	27.877	0.054	0.054	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.029	-0.021	30.523	0.027	0.027	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.723	0.852	23.630	-9.883	-9.883	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.068	0.066	26.052	-0.145	-0.145	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.007	-0.021	25.912	0.164	0.164	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.055	0.021	20.538	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.911	0.966	24.091	-8.480	-8.480	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.899	-0.959	27.189	8.792	8.792	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.040	-0.017	22.176	0.003	0.003	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.009	-0.012	21.878	0.118	0.118	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.898	-0.950	25.392	9.019	9.019	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.066	-0.020	27.092	-0.184	-0.184	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.030	0.009	28.745	0.226	0.226	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.008	-0.033	21.862	0.175	0.175	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.024	0.027	22.701	0.301	0.301	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.030	-0.017	25.890	0.147	0.147	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.078	-0.028	28.257	0.008	0.008	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.143	-0.101	25.013	0.151	0.151	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.918	-0.960	21.980	13.055	13.055	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #261(A:501:0BX)