FMO DATABASE

FMODB ID: P43NX

Calculation Name: 2XRU-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-n-[(1r)-1-phenylpropyl]-1h-thieno[3,2-c]pyrazole-5-carboxamide

ligand 3-letter code: 400

PDB ID: 2XRU

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	400=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3837322.696456
FMO2-HF: Nuclear repulsion	3730880.687316
FMO2-HF: Total energy	-106442.00914
FMO2-MP2: Total energy	-106757.454222

3D Structure

Snapshot

Ligand structure

400

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.
-99.450	-70.999	111.757	-45.029	-95.175	0.115

Interactive mode: IFIE and PIEDA for fragment #261(A:1389:400)

Summations of interaction energy for fragment #261(A:1389:400)

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.
-99.45	-70.999	111.757	-45.029	-95.175	-0.115

Interaction energy analysis for fragmet #261(A:1389:400)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.979

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	0.818	0.904	15.076	10.968	10.968	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.113	0.053	17.333	0.244	0.244	0.000	0.000	0.000	0.000
3	A	130	LEU	0	-0.036	-0.006	13.890	-0.410	-0.410	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.880	-0.955	16.899	-10.181	-10.181	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.803	-0.876	16.159	-11.207	-11.207	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.038	-0.012	12.831	-0.635	-0.635	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.916	-0.948	15.039	-14.749	-14.749	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.029	-0.014	11.712	-0.966	-0.966	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.045	0.023	11.061	0.084	0.084	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.938	0.974	2.482	35.875	38.734	1.449	-1.547	-2.760	0.016
11	A	138	PRO	0	0.002	-0.005	7.558	0.431	0.431	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.106	-0.064	2.418	-9.682	-6.952	7.871	-2.420	-8.180	0.031
13	A	140	GLY	0	0.057	0.020	3.268	-2.162	-0.771	0.059	-0.340	-1.109	0.000
14	A	141	LYS	1	0.873	0.941	3.032	15.803	17.122	0.203	-0.639	-0.884	-0.008
15	A	142	GLY	0	0.074	0.037	2.492	-1.506	-0.160	0.907	-0.917	-1.337	0.005
16	A	143	LYS	1	0.957	0.982	3.444	10.816	10.675	0.013	0.387	-0.260	0.001
17	A	144	PHE	0	0.011	0.002	4.318	-0.025	0.165	-0.001	-0.016	-0.174	0.000
18	A	145	GLY	0	0.069	0.012	3.308	-0.061	0.252	0.007	-0.077	-0.243	0.000
19	A	146	ASN	0	-0.050	-0.007	2.885	-2.834	-1.539	0.249	-0.653	-0.891	-0.006
20	A	147	VAL	0	0.022	0.036	2.399	-2.147	1.493	2.505	-1.293	-4.851	0.011
21	A	148	TYR	0	0.007	0.009	4.368	-2.179	-1.927	0.000	-0.020	-0.232	0.000
22	A	149	LEU	0	0.034	0.023	5.016	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.021	-0.016	7.121	1.498	1.498	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.910	0.966	9.588	15.734	15.734	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.769	-0.871	12.289	-12.084	-12.084	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.844	0.879	14.181	12.003	12.003	0.000	0.000	0.000	0.000
27	A	154	GLN	0	0.028	0.024	17.765	0.105	0.105	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.097	-0.066	15.318	0.201	0.201	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.871	0.927	15.700	13.524	13.524	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.036	0.024	7.975	-0.862	-0.862	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.018	-0.009	7.167	0.194	0.194	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.021	-0.005	5.812	-0.597	-0.597	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.010	0.007	2.788	-1.988	-0.183	1.855	-1.030	-2.629	0.007
34	A	161	LEU	0	-0.010	-0.005	4.639	0.936	1.126	0.000	-0.025	-0.166	0.000
35	A	162	LYS	1	0.908	0.979	2.119	-14.152	-12.552	12.638	-5.540	-8.698	0.070
36	A	163	VAL	0	-0.030	-0.020	5.603	-0.920	-0.920	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.032	0.020	3.245	-0.465	0.097	0.034	-0.133	-0.463	0.000
38	A	165	PHE	0	0.000	-0.022	6.394	-0.200	-0.200	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.845	0.915	9.119	9.011	9.011	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.065	0.045	12.039	0.015	0.015	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.001	-0.022	9.240	0.299	0.299	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.023	0.008	6.929	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.866	-0.922	10.288	-9.101	-9.101	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.871	0.941	13.731	8.690	8.690	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.103	-0.035	10.807	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.055	0.029	12.789	0.031	0.031	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.003	-0.010	8.123	0.047	0.047	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.814	-0.910	10.832	-9.325	-9.325	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.028	0.008	12.199	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.062	-0.055	10.369	-0.238	-0.238	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.049	0.043	7.857	-0.533	-0.533	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.885	0.918	10.034	8.737	8.737	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.923	0.975	12.178	9.636	9.636	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.858	-0.925	5.707	-11.607	-11.607	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.012	0.013	10.088	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.873	-0.947	11.455	-10.318	-10.318	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.034	-0.011	12.397	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.007	0.003	7.438	0.349	0.349	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.024	-0.012	10.777	-0.185	-0.185	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.089	-0.060	12.319	0.147	0.147	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.045	-0.018	12.305	0.386	0.386	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.789	0.891	12.803	12.080	12.080	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.083	0.034	12.745	0.103	0.103	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.032	0.026	11.701	-0.738	-0.738	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.041	0.042	10.906	-0.370	-0.370	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.009	0.036	9.165	-0.469	-0.469	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.037	-0.007	2.129	-1.305	-1.201	3.781	-0.900	-2.984	-0.003
68	A	195	ARG	1	0.938	0.975	6.487	17.137	17.137	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.002	0.007	6.378	-1.295	-1.295	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.055	-0.042	6.834	0.126	0.126	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.012	-0.001	10.367	0.667	0.667	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.038	-0.018	10.834	-0.319	-0.319	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.023	0.016	12.920	0.215	0.215	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.028	-0.016	13.779	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.704	-0.840	14.556	-9.683	-9.683	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.090	0.029	16.695	0.162	0.162	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.047	-0.005	13.438	0.113	0.113	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.825	0.901	10.257	10.468	10.468	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.023	0.020	9.388	0.050	0.050	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.008	-0.010	9.341	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.006	-0.023	6.898	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.029	0.003	6.999	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.038	0.030	2.394	-1.277	0.639	0.737	-0.676	-1.977	0.002
84	A	211	GLU	-1	-0.842	-0.936	4.038	-26.600	-25.757	0.000	-0.452	-0.391	-0.002
85	A	212	TYR	0	-0.028	-0.008	1.727	-28.676	-28.950	19.729	-8.868	-10.586	-0.057
86	A	213	ALA	0	0.087	0.041	1.846	-2.449	-12.766	20.703	-4.921	-5.465	0.030
87	A	214	PRO	0	-0.029	-0.037	2.383	-18.893	-16.126	4.323	-2.389	-4.701	-0.036
88	A	215	LEU	0	0.000	0.010	2.330	-25.821	-22.760	6.207	-3.416	-5.852	-0.047
89	A	216	GLY	0	-0.087	-0.032	2.594	-6.305	-4.413	7.286	-3.438	-5.740	-0.013
90	A	217	THR	0	0.067	0.024	3.461	5.318	2.704	0.262	4.579	-2.227	-0.001
91	A	218	VAL	0	0.073	0.029	5.771	-2.483	-2.483	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.016	0.014	6.980	0.173	0.173	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.896	0.927	3.047	45.369	46.832	0.151	-0.360	-1.253	-0.003
94	A	221	GLU	-1	-0.841	-0.917	6.418	-37.471	-37.471	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.062	0.040	7.071	1.301	1.301	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.001	-0.010	9.292	2.975	2.975	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.820	0.919	2.151	61.088	60.883	1.645	-0.278	-1.162	-0.001
98	A	225	LEU	0	-0.016	-0.006	8.281	1.361	1.361	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.046	-0.002	11.106	2.211	2.211	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.888	0.947	14.068	16.551	16.551	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.023	-0.008	10.613	-1.204	-1.204	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.849	-0.911	15.719	-17.131	-17.131	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.742	-0.887	18.381	-13.494	-13.494	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.057	0.048	17.231	-0.825	-0.825	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.876	0.970	9.303	26.521	26.521	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.058	-0.046	16.224	-0.535	-0.535	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.019	-0.019	17.934	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.013	-0.008	16.344	0.382	0.382	0.000	0.000	0.000	0.000
109	A	236	TYR	0	0.004	-0.027	10.192	-0.284	-0.284	0.000	0.000	0.000	0.000
110	A	237	ILE	0	0.011	-0.004	15.138	0.188	0.188	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.065	0.023	16.971	0.524	0.524	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.874	-0.921	14.321	-20.891	-20.891	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.032	-0.021	11.186	0.093	0.093	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.046	0.030	14.155	0.626	0.626	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.044	-0.036	17.451	0.623	0.623	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.025	-0.003	13.147	0.504	0.504	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.058	0.011	12.936	0.392	0.392	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.001	-0.011	15.253	0.825	0.825	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.002	0.030	16.010	0.538	0.538	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.103	-0.053	13.728	0.288	0.288	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.071	0.009	16.245	0.321	0.321	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.083	-0.026	19.126	0.450	0.450	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.829	0.910	18.483	11.520	11.520	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.875	0.925	19.482	9.144	9.144	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.048	0.013	14.169	0.173	0.173	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.007	0.014	15.196	-0.250	-0.250	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.022	-0.028	6.322	0.920	0.920	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.900	0.950	10.706	11.604	11.604	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.833	-0.890	6.464	-18.571	-18.571	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.008	-0.025	7.014	-1.801	-1.801	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.892	0.940	5.579	19.485	19.485	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.033	0.014	6.141	-1.615	-1.615	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.985	-1.003	3.750	-23.677	-23.422	0.002	-0.078	-0.179	0.000
134	A	261	ASN	0	-0.078	-0.037	2.088	-9.149	-9.928	8.366	-3.486	-4.100	-0.021
135	A	262	LEU	0	-0.019	0.013	3.008	3.569	1.774	0.014	2.085	-0.303	-0.001
136	A	263	LEU	0	-0.045	-0.044	2.806	-6.034	-3.961	5.433	-1.227	-6.279	-0.004
137	A	264	LEU	0	0.013	0.019	5.856	2.316	2.316	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.044	0.015	6.281	-4.590	-4.590	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.028	-0.030	7.944	-1.957	-1.957	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.006	0.000	8.927	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.035	-0.023	8.563	0.379	0.379	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.871	-0.921	9.607	-25.011	-25.011	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.021	-0.002	9.909	-2.007	-2.007	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.807	0.866	6.234	24.828	24.828	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.000	-0.008	7.071	-1.276	-1.276	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.023	-0.019	3.067	-0.244	0.927	0.180	-0.429	-0.923	0.003
147	A	274	ASP	-1	-0.780	-0.887	2.486	-45.630	-36.206	5.149	-6.497	-8.076	-0.088
148	A	275	PHE	0	0.010	-0.010	4.367	0.029	0.144	0.000	-0.015	-0.100	0.000
149	A	276	GLY	0	0.002	-0.002	7.858	0.268	0.268	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.026	-0.001	8.586	0.628	0.628	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.023	0.020	9.995	-0.176	-0.176	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.044	-0.030	12.660	0.377	0.377	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.029	0.009	16.375	0.069	0.069	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.020	0.013	14.752	0.077	0.077	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.007	0.014	16.798	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.053	0.015	15.611	-0.170	-0.170	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.030	0.024	17.400	0.272	0.272	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.985	1.003	18.166	8.365	8.365	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.968	0.983	17.982	9.582	9.582	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.025	-0.001	14.098	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.002	0.001	13.978	-0.504	-0.504	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.008	0.024	15.139	-0.305	-0.305	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.125	-0.053	13.050	0.304	0.304	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.034	0.014	11.271	-0.497	-0.497	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.020	0.009	11.207	0.891	0.891	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.015	-0.025	12.302	-0.317	-0.317	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.820	-0.917	12.826	-14.066	-14.066	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.064	-0.089	10.343	-0.113	-0.113	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.079	-0.041	11.973	0.148	0.148	0.000	0.000	0.000	0.000
170	A	297	PRO	0	-0.004	0.020	15.127	0.284	0.284	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.030	0.009	18.644	0.109	0.109	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.763	-0.865	20.553	-9.862	-9.862	0.000	0.000	0.000	0.000
173	A	300	MET	0	0.062	0.019	14.558	0.135	0.135	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.020	0.048	17.310	0.307	0.307	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.936	-0.979	20.086	-8.461	-8.461	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.163	-0.107	22.281	0.374	0.374	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.865	0.933	23.530	8.571	8.571	0.000	0.000	0.000	0.000
178	A	305	MET	0	0.033	0.018	23.084	-0.217	-0.217	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.009	-0.001	18.018	0.014	0.014	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.805	-0.887	21.114	-9.710	-9.710	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.882	-1.002	18.189	-10.590	-10.590	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.853	0.934	18.758	9.815	9.815	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.028	-0.001	15.808	-0.231	-0.231	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.718	-0.883	14.261	-13.427	-13.427	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.062	-0.028	15.707	-0.483	-0.483	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.040	0.027	16.320	0.174	0.174	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.012	-0.010	12.444	-0.121	-0.121	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.021	0.009	14.497	-0.533	-0.533	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.051	0.012	15.670	-0.228	-0.228	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.015	-0.014	14.532	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.038	-0.027	10.259	-0.437	-0.437	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.039	0.003	13.921	-0.616	-0.616	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.002	-0.022	17.134	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.779	-0.856	12.095	-18.589	-18.589	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.020	0.012	11.668	-0.707	-0.707	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.019	0.023	16.332	-0.258	-0.258	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.084	-0.061	19.252	0.437	0.437	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.015	-0.008	16.892	0.157	0.157	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.913	0.981	16.199	12.424	12.424	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.080	0.031	14.523	0.246	0.246	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.039	-0.024	16.534	0.464	0.464	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.024	-0.030	17.962	0.591	0.591	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.874	-0.915	17.115	-14.150	-14.150	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.046	-0.014	19.230	0.672	0.672	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.063	0.032	20.019	-0.800	-0.800	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.072	-0.031	21.417	0.119	0.119	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.025	0.002	17.043	0.098	0.098	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.023	-0.004	20.431	0.139	0.139	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.888	-0.961	23.267	-10.122	-10.122	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.094	0.051	17.845	0.051	0.051	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.029	0.028	21.195	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.904	0.965	22.263	8.666	8.666	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.838	0.901	22.369	11.042	11.042	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.008	0.030	17.693	0.098	0.098	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.019	-0.029	22.137	0.206	0.206	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.842	0.914	24.988	8.585	8.585	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.032	-0.008	24.273	0.124	0.124	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.905	-0.959	25.320	-9.023	-9.023	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.011	0.017	23.144	-0.374	-0.374	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.001	-0.011	25.099	0.216	0.216	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.016	0.006	23.729	-0.354	-0.354	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.026	0.016	24.386	0.364	0.364	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.872	-0.926	27.456	-10.361	-10.361	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.045	-0.021	22.174	0.098	0.098	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.048	-0.010	24.703	-0.387	-0.387	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.076	0.048	26.461	0.583	0.583	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.824	-0.950	28.028	-9.865	-9.865	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.021	0.014	29.219	0.080	0.080	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.066	0.034	23.843	0.006	0.006	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.849	0.909	25.184	10.521	10.521	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.926	-0.956	26.699	-9.574	-9.574	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.035	0.017	22.019	0.111	0.111	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.007	-0.007	20.901	0.063	0.063	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.023	-0.031	23.085	0.103	0.103	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.846	0.932	25.741	9.951	9.951	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.015	0.013	19.335	0.142	0.142	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.041	-0.015	19.369	0.008	0.008	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.927	0.978	22.706	9.237	9.237	0.000	0.000	0.000	0.000
239	A	366	HIS	0	-0.013	-0.015	24.652	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.007	0.009	25.414	-0.074	-0.074	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.046	0.012	23.827	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.003	-0.004	25.190	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.087	-0.037	28.062	0.036	0.036	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.804	0.877	20.628	10.085	10.085	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.024	0.033	23.667	0.117	0.117	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.010	0.053	22.208	-0.514	-0.514	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.054	0.008	17.820	0.001	0.001	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.845	0.856	22.109	10.537	10.537	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.731	-0.840	25.274	-9.451	-9.451	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.086	-0.037	20.743	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.066	-0.058	20.939	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.906	-0.943	24.306	-9.612	-9.612	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.075	-0.028	25.774	0.218	0.218	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.066	0.038	27.318	-0.312	-0.312	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.057	-0.049	21.514	-0.199	-0.199	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.005	-0.012	21.143	-0.462	-0.462	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.056	-0.015	24.294	-0.247	-0.247	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.095	-0.049	26.393	-0.132	-0.132	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.050	-0.040	22.948	-0.213	-0.213	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.848	-0.897	21.242	-15.660	-15.660	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1389:400)