FMO DATABASE

FMODB ID: XN1QP

Calculation Name: 3UNZ-A-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0BZ

PDB ID: 3UNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3756549.139896
FMO2-HF: Nuclear repulsion	3650902.401549
FMO2-HF: Total energy	-105646.738348
FMO2-MP2: Total energy	-105960.028099

3D Structure

Snapshot

Ligand structure

0BZ

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.
-280.693	-260.469	89.192	-37.882	-71.533	-0.085

Interactive mode: IFIE and PIEDA for fragment #261(A:2:0BZ)

Summations of interaction energy for fragment #261(A:2:0BZ)

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.
-280.693	-260.469	89.192	-37.882	-71.533	0.085

Interaction energy analysis for fragmet #261(A:2:0BZ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.981

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	0.791	0.890	14.728	-12.509	-12.509	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.131	0.054	17.413	-0.339	-0.339	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.026	0.008	14.286	0.391	0.391	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.908	-0.945	16.342	12.928	12.928	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.849	-0.922	16.643	12.563	12.563	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.074	-0.043	11.631	0.487	0.487	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.966	-0.973	14.504	16.779	16.779	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.021	-0.017	11.263	1.134	1.134	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.006	0.002	10.455	-0.637	-0.637	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.941	0.963	2.577	-87.857	-82.270	0.884	-3.466	-3.005	0.043
11	A	138	PRO	0	-0.018	-0.015	6.473	0.319	0.319	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.047	-0.019	2.246	-4.676	1.313	4.280	-2.691	-7.579	0.031
13	A	140	GLY	0	0.049	-0.008	2.118	7.097	9.294	5.783	-3.507	-4.473	-0.004
14	A	141	LYS	1	0.882	0.938	2.833	-27.997	-30.761	0.125	3.172	-0.532	0.001
15	A	142	GLY	0	0.076	0.028	6.357	0.171	0.171	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.932	0.963	8.379	-17.926	-17.926	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.040	0.012	11.242	-0.762	-0.762	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.016	0.022	10.700	-0.965	-0.965	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.033	-0.014	6.883	1.518	1.518	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.056	0.036	2.724	-6.546	-3.453	1.949	-1.210	-3.832	0.013
21	A	148	TYR	0	-0.002	0.005	4.675	3.581	3.831	-0.001	-0.011	-0.238	0.000
22	A	149	LEU	0	0.032	0.028	5.459	-0.278	-0.278	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.003	0.001	7.620	-2.198	-2.198	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.930	0.966	9.452	-19.298	-19.298	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.787	-0.879	11.845	13.343	13.343	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.904	0.946	14.115	-14.793	-14.793	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.032	-0.014	17.476	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.037	-0.014	15.721	0.207	0.207	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.934	0.970	15.784	-13.566	-13.566	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.017	0.019	9.562	1.029	1.029	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.015	-0.022	7.442	0.091	0.091	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.038	-0.013	6.034	-0.526	-0.526	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.013	-0.010	2.709	1.794	2.857	1.296	-0.847	-1.511	0.007
34	A	161	LEU	0	0.014	0.005	4.684	-3.204	-3.023	-0.001	-0.015	-0.166	0.000
35	A	162	LYS	1	0.860	0.962	4.000	-19.881	-19.560	0.000	-0.015	-0.306	0.000
36	A	163	VAL	0	-0.007	0.006	6.869	-1.864	-1.864	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.016	-0.016	9.415	0.740	0.740	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.005	-0.016	11.901	-0.626	-0.626	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.931	0.965	15.165	-12.630	-12.630	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.065	0.031	17.126	-0.369	-0.369	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.059	-0.052	16.014	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.012	0.018	13.704	0.115	0.115	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.794	-0.878	17.589	11.212	11.212	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.827	0.943	20.645	-11.838	-11.838	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.038	-0.031	17.778	-0.223	-0.223	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.006	0.009	19.764	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.056	-0.025	16.306	-0.164	-0.164	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.839	-0.932	17.947	11.292	11.292	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.016	-0.045	18.523	0.364	0.364	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.063	0.038	16.599	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.063	0.032	12.740	0.107	0.107	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.921	0.961	15.218	-10.205	-10.205	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.956	0.978	17.919	-9.949	-9.949	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.949	-0.960	12.536	13.865	13.865	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.059	-0.007	12.191	0.327	0.327	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.978	-0.973	13.872	10.187	10.187	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.004	-0.001	14.631	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.008	-0.002	9.448	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.029	0.012	12.515	0.423	0.423	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.079	-0.058	14.180	0.143	0.143	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.049	-0.012	13.117	-0.291	-0.291	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.844	0.922	12.725	-11.663	-11.663	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.089	0.041	12.554	0.008	0.008	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.054	0.034	11.580	0.670	0.670	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.017	0.008	11.031	0.787	0.787	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.020	0.022	9.936	0.519	0.519	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.044	-0.004	2.367	-1.152	-0.251	1.218	-0.451	-1.668	-0.002
68	A	195	ARG	1	0.981	0.995	6.612	-15.055	-15.055	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.000	-0.001	6.703	0.738	0.738	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.082	-0.038	6.965	-0.623	-0.623	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.034	-0.002	10.343	-0.843	-0.843	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.001	0.003	11.100	0.759	0.759	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.013	-0.006	13.002	-0.672	-0.672	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.007	-0.014	14.802	0.690	0.690	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.734	-0.848	17.240	13.111	13.111	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.059	-0.028	19.996	-0.462	-0.462	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.006	-0.024	18.179	-0.184	-0.184	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.946	0.967	14.581	-14.761	-14.761	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.015	0.002	13.084	-0.583	-0.583	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.022	-0.022	11.001	1.326	1.326	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.019	-0.010	7.266	-0.809	-0.809	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.037	0.002	7.367	1.378	1.378	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.026	0.005	3.069	-1.791	-1.100	0.049	-0.117	-0.623	-0.001
84	A	211	GLU	-1	-0.786	-0.900	4.495	20.498	21.007	-0.001	-0.159	-0.350	0.000
85	A	212	TYR	0	-0.027	-0.017	2.105	-14.897	-9.905	7.652	-4.570	-8.073	-0.019
86	A	213	ALA	0	0.047	0.014	1.883	-8.735	-16.004	17.621	-4.778	-5.574	0.030
87	A	214	PRO	0	0.003	0.001	1.605	-7.512	-22.935	31.708	-9.830	-6.453	-0.077
88	A	215	LEU	0	0.018	0.016	3.066	6.371	8.186	0.235	-0.753	-1.296	-0.007
89	A	216	GLY	0	-0.037	-0.001	2.704	6.235	8.113	4.512	-2.789	-3.601	0.009
90	A	217	THR	0	0.001	-0.002	3.198	-8.369	-9.235	0.376	2.791	-2.301	0.003
91	A	218	VAL	0	0.088	0.041	5.655	1.073	1.073	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.033	0.018	6.397	-1.439	-1.439	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.880	0.940	2.258	-92.533	-89.752	2.825	-2.348	-3.258	0.031
94	A	221	GLU	-1	-0.858	-0.940	8.099	24.089	24.089	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.043	0.016	9.976	-2.019	-2.019	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.045	-0.019	10.742	-0.868	-0.868	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.825	0.916	7.308	-40.689	-40.689	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.008	0.007	12.381	-1.369	-1.369	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.068	-0.021	15.216	-1.447	-1.447	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.947	0.971	17.167	-14.911	-14.911	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.058	-0.012	12.750	0.520	0.520	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.834	-0.913	18.686	14.144	14.144	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.790	-0.902	21.071	11.900	11.900	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.063	0.034	22.834	0.112	0.112	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.899	0.973	14.616	-20.491	-20.491	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.039	-0.075	18.083	0.556	0.556	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.009	0.017	19.011	0.121	0.121	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.068	0.025	17.345	-0.360	-0.360	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.084	-0.037	13.140	0.077	0.077	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.023	-0.012	16.136	0.017	0.017	0.000	0.000	0.000	0.000
111	A	238	THR	0	-0.008	0.010	18.360	-0.528	-0.528	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.833	-0.945	14.622	17.549	17.549	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.010	-0.015	11.837	-0.212	-0.212	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.004	0.012	15.466	-0.355	-0.355	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.016	-0.011	17.915	-0.940	-0.940	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.020	0.002	13.991	-0.355	-0.355	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.044	0.008	14.642	-0.394	-0.394	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.003	0.019	17.367	-0.586	-0.586	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.042	0.021	15.871	-0.353	-0.353	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.042	-0.002	15.389	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.033	0.033	18.195	-0.564	-0.564	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.072	-0.045	21.319	-0.361	-0.361	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.860	0.920	18.640	-10.590	-10.590	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.873	0.926	21.215	-8.974	-8.974	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.045	-0.027	15.766	0.061	0.061	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.013	-0.014	18.514	0.123	0.123	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.055	-0.032	15.891	0.235	0.235	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.868	0.940	11.367	-14.154	-14.154	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.908	-0.970	9.107	17.051	17.051	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.035	-0.041	9.218	1.080	1.080	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.946	1.007	7.979	-19.226	-19.226	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.074	0.026	7.815	1.216	1.216	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.938	-0.980	4.906	24.320	24.320	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.063	-0.035	3.057	-1.347	0.189	0.071	-0.667	-0.940	-0.007
135	A	262	LEU	0	-0.010	0.013	4.983	-0.181	-0.088	-0.001	-0.008	-0.084	0.000
136	A	263	LEU	0	-0.036	-0.037	2.645	-1.958	2.961	4.161	-1.919	-7.160	0.013
137	A	264	LEU	0	0.014	0.014	5.575	-3.237	-3.237	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.055	-0.043	5.456	2.340	2.340	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.098	-0.083	7.220	0.640	0.640	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.023	-0.011	9.259	0.695	0.695	0.000	0.000	0.000	0.000
141	A	268	GLY	0	0.012	-0.010	11.133	1.191	1.191	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.779	-0.834	10.112	21.694	21.694	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.045	0.040	9.595	2.233	2.233	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.803	0.875	6.975	-21.482	-21.482	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.001	-0.008	7.462	1.686	1.686	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.033	-0.008	3.447	-1.021	-0.512	0.020	-0.133	-0.396	0.000
147	A	274	ASP	-1	-0.794	-0.875	5.414	14.760	14.885	-0.001	-0.003	-0.122	0.000
148	A	275	PHE	0	0.024	-0.004	6.209	0.980	0.980	0.000	0.000	0.000	0.000
149	A	276	GLY	0	-0.055	-0.034	7.247	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.077	0.013	6.909	1.445	1.445	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.036	-0.013	5.973	0.328	0.328	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.032	0.011	2.884	-2.809	-0.503	1.272	-1.047	-2.532	0.016
153	A	280	HIS	0	0.032	0.024	2.459	-4.481	-2.572	1.246	-1.088	-2.068	-0.004
154	A	281	ALA	0	0.063	0.041	2.629	-5.485	-2.824	1.909	-1.383	-3.187	0.009
155	A	282	PRO	0	-0.058	-0.017	3.870	-6.521	-6.281	0.005	-0.040	-0.205	0.000
156	A	283	SER	0	0.011	-0.016	6.474	3.504	3.504	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.002	0.021	8.566	-3.513	-3.513	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.949	0.947	11.820	-19.275	-19.275	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.988	0.990	12.884	-15.775	-15.775	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.049	0.040	11.851	-0.612	-0.612	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.016	-0.001	11.056	1.083	1.083	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.026	-0.038	10.237	0.698	0.698	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.062	-0.018	12.949	-0.383	-0.383	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.007	0.040	12.423	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.032	-0.024	12.804	0.257	0.257	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.050	0.002	14.338	0.094	0.094	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.872	-0.929	15.443	14.060	14.060	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.030	-0.084	12.504	-0.344	-0.344	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.081	-0.022	15.821	-0.207	-0.207	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.074	0.037	18.107	-0.211	-0.211	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.022	0.007	21.361	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.769	-0.851	23.702	9.876	9.876	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.001	0.004	19.447	0.006	0.006	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.065	-0.033	20.884	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.864	-0.919	23.026	8.814	8.814	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.037	0.006	25.417	-0.305	-0.305	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.801	0.887	26.234	-9.134	-9.134	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.004	0.001	25.588	0.260	0.260	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.015	-0.016	20.364	0.056	0.056	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.833	-0.909	24.653	9.347	9.347	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.893	-0.974	21.948	9.766	9.766	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.816	0.910	21.495	-8.718	-8.718	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.004	0.012	18.627	0.132	0.132	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.763	-0.897	16.629	12.889	12.889	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.043	-0.025	18.502	0.441	0.441	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.012	0.020	19.007	-0.225	-0.225	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.005	-0.001	15.104	0.174	0.174	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.018	0.018	16.856	0.453	0.453	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.017	0.015	18.056	0.213	0.213	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.025	-0.017	15.933	0.172	0.172	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.013	-0.013	11.829	0.302	0.302	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.027	0.005	15.723	0.387	0.387	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.007	-0.014	18.713	0.145	0.145	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.793	-0.863	13.570	18.356	18.356	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.012	0.005	12.618	0.430	0.430	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.003	0.009	17.054	0.145	0.145	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.074	-0.050	20.072	-0.254	-0.254	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.015	-0.007	17.263	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.898	0.948	16.795	-12.323	-12.323	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.043	0.024	16.014	-0.558	-0.558	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.017	-0.011	18.133	-0.296	-0.296	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.007	-0.024	20.322	-0.441	-0.441	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.889	-0.923	18.414	14.626	14.626	0.000	0.000	0.000	0.000
204	A	331	ALA	0	0.003	-0.007	20.548	-0.541	-0.541	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.059	-0.026	21.745	0.355	0.355	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.009	-0.017	23.645	-0.210	-0.210	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.076	0.033	17.327	0.006	0.006	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.022	0.014	23.019	-0.141	-0.141	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.831	-0.915	26.135	9.490	9.490	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.032	0.022	19.979	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.017	0.004	23.412	0.014	0.014	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.858	0.934	24.773	-9.207	-9.207	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.779	0.855	25.216	-9.687	-9.687	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.067	0.056	20.476	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.059	-0.010	24.577	-0.286	-0.286	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.857	0.932	27.303	-8.710	-8.710	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.055	-0.037	26.791	-0.145	-0.145	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.823	-0.897	27.530	8.755	8.755	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.020	-0.016	24.715	0.336	0.336	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.005	0.005	26.931	-0.242	-0.242	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.030	0.007	25.068	0.381	0.381	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.015	0.014	25.105	-0.322	-0.322	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.878	-0.944	28.326	9.527	9.527	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.055	-0.041	24.122	-0.142	-0.142	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.031	0.013	25.184	0.132	0.132	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.055	0.035	27.694	-0.578	-0.578	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.854	-0.957	28.743	8.823	8.823	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.002	0.023	30.211	-0.147	-0.147	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.057	0.029	25.172	0.095	0.095	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.826	0.913	26.316	-9.794	-9.794	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.878	-0.927	28.316	8.987	8.987	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.032	0.011	23.209	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.028	0.000	22.558	0.022	0.022	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.025	-0.024	24.834	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.813	0.919	27.892	-9.107	-9.107	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.015	-0.011	21.737	-0.157	-0.157	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.065	-0.015	21.131	0.043	0.043	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.926	0.981	25.056	-9.194	-9.194	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.017	0.018	27.047	0.070	0.070	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.002	-0.011	28.480	0.069	0.069	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.091	0.040	26.801	0.017	0.017	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.018	-0.012	28.013	0.064	0.064	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.045	-0.026	30.620	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.703	0.821	24.350	-9.968	-9.968	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.053	0.038	26.097	-0.175	-0.175	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.003	0.000	26.197	0.167	0.167	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.045	0.022	20.317	0.018	0.018	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.987	0.986	24.059	-8.478	-8.478	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.881	-0.936	26.485	8.866	8.866	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.043	-0.027	22.353	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.053	-0.034	21.819	0.091	0.091	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.936	-0.972	25.340	8.884	8.884	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.022	0.014	27.253	-0.079	-0.079	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.039	-0.002	28.844	0.218	0.218	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.057	-0.039	22.742	0.124	0.124	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.013	0.003	23.161	0.308	0.308	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.056	-0.028	26.170	0.079	0.079	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.013	28.605	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.057	-0.042	25.477	-0.085	-0.085	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.902	-0.939	22.702	12.899	12.899	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:2:0BZ)