FMO DATABASE

FMODB ID: PZYNX

Calculation Name: 3H0Z-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-n-(2-chlorophenyl)benzamide

ligand 3-letter code: 45B

PDB ID: 3H0Z

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3819252.871251
FMO2-HF: Nuclear repulsion	3712366.693955
FMO2-HF: Total energy	-106886.177296
FMO2-MP2: Total energy	-107201.628003

3D Structure

Snapshot

Ligand structure

45B

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.
-150.380	-102.177	75.067	-32.724	-90.549	0.039

Interactive mode: IFIE and PIEDA for fragment #261(A:1:45B)

Summations of interaction energy for fragment #261(A:1:45B)

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.
-150.38	-102.177	75.067	-32.724	-90.549	-0.039

Interaction energy analysis for fragmet #261(A:1:45B)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : 0.000

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	A	128	TRP	1	0.826	0.910	15.530	0.005	0.005	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.101	0.039	16.956	-0.017	-0.017	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.017	0.006	14.335	0.013	0.013	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.930	-0.959	16.347	0.409	0.409	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.847	-0.925	16.344	0.193	0.193	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.080	-0.050	11.729	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.975	-0.980	14.183	0.811	0.811	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.036	-0.022	11.311	0.056	0.056	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.014	0.010	10.691	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.956	0.976	2.565	-5.358	-3.463	0.257	-0.550	-1.601	0.005
11	A	138	PRO	0	0.014	-0.004	6.887	0.104	0.104	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.056	-0.037	2.841	-6.343	-0.937	2.135	-1.642	-5.899	0.021
13	A	140	GLY	0	0.036	0.024	2.552	-3.101	0.709	1.279	-1.974	-3.115	0.001
14	A	141	LYS	1	0.964	0.990	2.681	-10.840	-6.847	0.864	-1.100	-3.757	0.017
15	A	142	GLY	0	0.039	0.004	3.991	-1.541	-1.091	0.010	-0.113	-0.347	0.001
16	A	143	LYS	1	0.774	0.917	6.244	-0.311	-0.311	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.027	0.004	8.004	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.073	0.011	8.330	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.083	-0.025	6.273	-0.641	-0.641	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.016	0.006	2.359	-3.904	-3.659	8.732	-2.115	-6.862	0.014
21	A	148	TYR	0	0.002	-0.007	4.567	1.193	1.489	-0.001	-0.015	-0.280	0.000
22	A	149	LEU	0	0.015	0.008	5.588	-0.204	-0.204	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.003	0.006	7.523	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.940	0.988	9.259	-0.815	-0.815	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.825	-0.912	11.890	0.099	0.099	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.917	0.953	13.832	-0.560	-0.560	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.018	0.020	17.402	0.024	0.024	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.016	-0.019	15.379	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.936	0.956	15.505	-0.353	-0.353	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.028	0.026	9.762	0.021	0.021	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.034	-0.026	7.257	0.136	0.136	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.008	-0.008	5.864	-0.374	-0.374	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.005	0.003	2.370	-0.070	0.261	2.334	-0.992	-1.672	0.004
34	A	161	LEU	0	0.020	0.020	4.234	-0.895	-0.734	0.000	-0.029	-0.132	0.000
35	A	162	LYS	1	0.872	0.955	4.515	3.038	3.350	-0.001	-0.009	-0.302	0.000
36	A	163	VAL	0	0.020	0.009	6.845	-0.461	-0.461	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.037	0.000	9.444	0.181	0.181	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.052	0.017	12.116	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.953	0.986	15.768	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.116	0.063	18.371	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.021	-0.030	12.781	-0.085	-0.085	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.014	-0.021	13.334	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.888	-0.935	16.620	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.883	0.950	18.050	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.107	-0.049	15.115	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.057	0.047	17.153	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.045	-0.032	14.144	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.892	-0.948	16.365	-0.315	-0.315	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.040	0.003	17.647	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.022	-0.037	14.831	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.004	0.017	11.588	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.972	0.973	13.853	0.434	0.434	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.978	0.993	15.971	1.080	1.080	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.829	-0.915	9.474	-2.383	-2.383	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.014	-0.011	12.781	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.924	-0.958	13.985	-0.609	-0.609	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.032	-0.013	13.219	0.029	0.029	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.017	0.001	9.220	0.187	0.187	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.086	-0.030	13.348	0.054	0.054	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.062	-0.026	16.549	0.102	0.102	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.054	-0.032	14.504	0.036	0.036	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.868	0.934	13.821	0.957	0.957	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.068	0.022	13.379	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.044	0.027	12.520	-0.188	-0.188	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.002	0.012	11.748	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.019	-0.008	9.895	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.039	-0.006	2.983	-1.519	-0.086	0.905	-0.516	-1.822	0.001
68	A	195	ARG	1	0.937	0.981	7.051	1.665	1.665	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.005	0.002	6.829	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.044	-0.032	7.385	0.103	0.103	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.029	0.010	10.393	0.111	0.111	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.039	-0.023	10.949	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.022	0.020	12.589	0.016	0.016	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.028	0.009	14.601	0.023	0.023	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.768	-0.851	17.140	0.482	0.482	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.024	0.000	19.700	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.041	-0.031	20.100	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.897	0.950	14.860	-0.748	-0.748	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.003	-0.010	12.497	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.035	-0.038	10.886	0.165	0.165	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.004	-0.009	7.195	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.033	0.013	7.167	0.244	0.244	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.021	-0.013	3.377	-1.227	-0.169	0.054	-0.319	-0.794	0.001
84	A	211	GLU	-1	-0.769	-0.884	4.603	-2.626	-2.294	-0.001	-0.066	-0.267	0.000
85	A	212	TYR	0	-0.035	-0.022	2.371	-12.323	-6.604	2.952	-3.187	-5.485	-0.017
86	A	213	ALA	0	0.052	0.029	2.527	-5.361	-2.752	1.696	-1.183	-3.122	0.014
87	A	214	PRO	0	-0.028	-0.029	2.190	-13.883	-10.561	2.989	-2.973	-3.338	-0.041
88	A	215	LEU	0	-0.004	0.006	3.495	-1.458	-0.346	0.017	-0.200	-0.928	-0.001
89	A	216	GLY	0	-0.048	-0.017	2.438	-7.627	-3.989	10.206	-6.474	-7.370	-0.004
90	A	217	THR	0	0.002	-0.013	2.320	-5.587	-7.816	7.938	2.807	-8.516	0.010
91	A	218	VAL	0	0.094	0.033	4.444	-0.566	-0.084	0.000	-0.049	-0.433	0.000
92	A	219	TYR	0	-0.007	-0.005	2.820	-4.760	-2.275	4.774	-1.738	-5.522	-0.020
93	A	220	ARG	1	0.954	0.977	2.326	-9.730	-7.850	3.852	-1.046	-4.687	0.000
94	A	221	GLU	-1	-0.892	-0.964	3.634	-9.135	-8.131	0.011	-0.364	-0.651	-0.002
95	A	222	LEU	0	0.030	0.023	5.609	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.038	-0.013	5.390	1.044	1.044	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.799	0.911	1.718	-0.509	-4.395	10.149	-2.081	-4.182	0.008
98	A	225	LEU	0	0.026	0.005	6.907	0.110	0.110	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.058	0.008	9.715	0.042	0.042	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.912	0.941	12.587	0.346	0.346	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.055	-0.018	9.074	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.824	-0.921	13.837	-0.750	-0.750	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.788	-0.902	16.756	-0.663	-0.663	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.078	0.051	17.347	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.915	0.981	8.132	1.799	1.799	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.021	-0.027	15.345	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.013	0.008	16.687	-0.087	-0.087	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.031	0.035	16.021	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	236	TYR	0	0.000	0.002	9.423	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.001	-0.012	15.783	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.013	0.007	18.122	0.015	0.015	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.819	-0.921	14.722	-1.809	-1.809	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.018	-0.017	11.951	-0.089	-0.089	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.014	0.014	15.544	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.022	-0.024	18.833	0.047	0.047	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.014	0.010	14.157	0.045	0.045	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.004	-0.016	14.143	0.041	0.041	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.005	-0.001	17.042	0.118	0.118	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.036	-0.013	16.843	0.082	0.082	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.036	-0.015	15.312	0.017	0.017	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.003	-0.001	17.864	0.172	0.172	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.092	-0.038	20.894	0.089	0.089	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.925	0.964	20.276	0.928	0.928	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.913	0.952	21.454	0.711	0.711	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.041	-0.015	15.947	0.012	0.012	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.006	0.011	17.474	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.026	-0.007	8.652	0.259	0.259	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.903	0.962	12.911	1.427	1.427	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.862	-0.971	8.898	-3.303	-3.303	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.051	0.052	9.239	-0.683	-0.683	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.885	0.943	6.599	3.748	3.748	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.094	0.055	6.332	-0.920	-0.920	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.921	-0.973	2.498	-6.755	-3.959	3.990	-1.512	-5.274	0.000
134	A	261	ASN	0	-0.096	-0.055	2.329	-22.877	-17.548	2.924	-3.713	-4.540	-0.056
135	A	262	LEU	0	-0.011	0.008	4.531	0.528	0.738	-0.001	-0.010	-0.199	0.000
136	A	263	LEU	0	-0.039	-0.033	2.648	-3.159	0.030	6.991	-1.427	-8.753	0.006
137	A	264	LEU	0	0.016	0.020	5.445	-0.210	-0.210	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.010	-0.003	5.515	-1.199	-1.199	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.054	-0.047	7.761	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.002	0.011	9.439	0.141	0.141	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.020	-0.004	8.912	0.151	0.151	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.829	-0.911	9.983	-2.216	-2.216	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.019	-0.008	9.804	-0.393	-0.393	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.809	0.890	7.297	2.684	2.684	0.000	0.000	0.000	0.000
145	A	272	ILE	0	-0.001	0.013	7.381	-0.538	-0.538	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.013	-0.001	3.524	-0.550	-0.018	0.013	-0.110	-0.435	-0.001
147	A	274	ASP	-1	-0.958	-0.993	4.466	-7.532	-7.243	-0.001	-0.024	-0.264	0.000
148	A	275	PHE	0	0.102	0.039	7.163	0.345	0.345	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.010	-0.026	10.545	0.057	0.057	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.030	0.008	7.826	0.165	0.165	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.102	0.070	9.870	-0.109	-0.109	0.000	0.000	0.000	0.000
152	A	279	VAL	0	0.032	0.026	10.554	0.175	0.175	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.009	0.007	12.307	0.156	0.156	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.005	0.007	8.788	0.236	0.236	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.042	0.030	9.868	0.241	0.241	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.013	-0.008	12.415	0.098	0.098	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.031	0.014	15.925	0.058	0.058	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.799	0.893	13.303	0.538	0.538	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.015	1.016	13.697	0.450	0.450	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.043	0.027	13.755	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.009	-0.021	8.685	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.017	-0.006	9.879	-0.220	-0.220	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.023	-0.021	12.156	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.013	0.032	8.055	0.004	0.004	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.059	-0.047	7.582	-0.532	-0.532	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.037	0.018	9.760	0.041	0.041	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.892	-0.944	10.897	-1.327	-1.327	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.055	-0.075	8.801	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.086	-0.036	13.653	0.004	0.004	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.044	0.033	15.873	0.075	0.075	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.028	0.000	19.597	0.009	0.009	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.802	-0.907	22.417	-0.833	-0.833	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.026	0.004	16.048	0.007	0.007	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.037	-0.011	17.558	0.029	0.029	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.860	-0.938	20.153	-0.529	-0.529	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.038	-0.011	22.797	0.049	0.049	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.821	0.915	24.259	0.575	0.575	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.008	-0.003	24.990	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.013	-0.012	20.483	0.034	0.034	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.817	-0.907	23.386	-0.737	-0.737	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.922	-0.986	20.612	-0.918	-0.918	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.851	0.918	20.643	0.680	0.680	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.017	-0.004	17.697	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.747	-0.887	15.526	-1.735	-1.735	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.047	-0.023	17.575	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.028	0.018	17.579	0.068	0.068	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.020	-0.023	14.138	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.003	0.013	15.589	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.050	0.018	17.068	0.039	0.039	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.039	-0.019	14.192	0.063	0.063	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.030	-0.022	10.746	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.024	0.005	14.537	0.058	0.058	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.012	-0.028	16.596	0.072	0.072	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.816	-0.877	9.615	-1.467	-1.467	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.022	-0.009	10.733	0.038	0.038	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.013	0.021	14.698	0.075	0.075	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.066	-0.044	16.605	0.090	0.090	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.008	0.004	13.818	0.088	0.088	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.885	0.957	12.352	0.473	0.473	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.060	0.023	11.431	0.049	0.049	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.023	0.010	14.200	0.082	0.082	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.021	-0.028	16.522	0.092	0.092	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.887	-0.936	13.297	-0.662	-0.662	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.006	-0.007	15.443	0.108	0.108	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.015	0.007	15.409	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.008	0.008	16.689	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.051	0.002	15.524	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	335	GLN	0	-0.005	-0.016	17.397	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.843	-0.919	19.859	-0.377	-0.377	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.023	0.018	15.053	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.005	0.003	18.183	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.921	0.964	20.180	0.359	0.359	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.838	0.911	18.793	0.601	0.601	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.016	0.016	16.225	0.014	0.014	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.070	-0.029	20.817	0.023	0.023	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.808	0.873	23.939	0.416	0.416	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.018	-0.005	23.237	0.017	0.017	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.863	-0.908	23.766	-0.398	-0.398	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.032	-0.013	21.497	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.006	0.013	23.007	0.030	0.030	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.047	0.018	22.706	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.020	0.011	21.188	0.036	0.036	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.898	-0.951	24.414	-0.296	-0.296	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.054	-0.030	20.395	0.002	0.002	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.040	0.000	22.418	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.033	-0.003	25.074	0.028	0.028	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.911	-0.967	27.413	-0.402	-0.402	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.027	0.013	28.704	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.055	0.028	23.406	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.911	0.958	24.766	0.384	0.384	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.856	-0.905	26.502	-0.551	-0.551	0.000	0.000	0.000	0.000
232	A	359	LEU	0	-0.018	-0.001	22.970	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.008	-0.009	21.014	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.033	-0.040	23.589	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.894	0.952	26.309	0.575	0.575	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.017	-0.003	20.680	0.002	0.002	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.054	-0.014	19.804	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.957	0.992	23.730	0.563	0.563	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.009	0.005	25.995	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.015	-0.017	26.959	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.096	0.037	25.653	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.002	-0.010	27.104	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.064	-0.028	29.967	0.009	0.009	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.780	0.917	22.926	0.836	0.836	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.083	0.066	25.369	0.014	0.014	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.070	-0.045	25.621	-0.053	-0.053	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.035	0.013	20.123	0.013	0.013	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.934	0.962	23.789	0.800	0.800	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.797	-0.899	26.951	-0.602	-0.602	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.066	-0.035	21.855	0.012	0.012	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.040	-0.028	21.836	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.934	-0.953	25.369	-0.580	-0.580	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.079	-0.030	27.155	0.030	0.030	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.034	0.004	28.722	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	382	TRP	0	0.023	0.000	20.637	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.037	-0.004	22.716	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.017	-0.010	24.802	0.003	0.003	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.041	0.000	27.087	0.033	0.033	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.122	-0.070	21.824	0.040	0.040	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.956	-0.971	22.257	-0.742	-0.742	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:45B)