FMO DATABASE

FMODB ID: P52ZX

Calculation Name: 3UOH-A-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: 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	0C4=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3763311.199647
FMO2-HF: Nuclear repulsion	3655192.165522
FMO2-HF: Total energy	-108119.034125
FMO2-MP2: Total energy	-108432.4554

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.
-291.522	-258.472	77.088	-36.049	-74.090	-0.048

Interactive mode: IFIE and PIEDA for fragment #261(A:2:0C4)

Summations of interaction energy for fragment #261(A:2:0C4)

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.
-291.522	-258.472	77.088	-36.049	-74.09	0.048

Interaction energy analysis for fragmet #261(A:2:0C4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.992

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	0.802	0.892	14.764	-12.510	-12.510	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.084	0.035	17.635	-0.324	-0.324	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.023	0.009	14.491	0.337	0.337	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.888	-0.942	16.631	14.148	14.148	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.856	-0.933	16.531	12.695	12.695	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.058	-0.035	11.915	0.425	0.425	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.968	-0.974	14.560	16.863	16.863	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.014	-0.016	11.743	1.195	1.195	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.000	-0.004	10.198	-0.633	-0.633	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.926	0.959	2.407	-89.785	-84.076	1.787	-3.917	-3.579	0.053
11	A	138	PRO	0	-0.010	-0.012	6.915	0.262	0.262	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.069	-0.031	2.684	-4.489	1.408	3.431	-2.212	-7.116	0.034
13	A	140	GLY	0	0.075	0.011	2.386	5.719	8.882	1.972	-2.112	-3.024	-0.003
14	A	141	LYS	1	0.864	0.940	3.138	-29.722	-30.424	0.054	1.063	-0.415	0.001
15	A	142	GLY	0	0.097	0.032	6.499	0.126	0.126	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.913	0.963	8.429	-15.491	-15.491	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.021	0.000	11.239	-0.886	-0.886	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.023	0.028	10.747	-0.914	-0.914	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.026	-0.019	7.012	1.206	1.206	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.037	0.030	2.781	-5.940	-3.035	0.738	-0.920	-2.723	0.010
21	A	148	TYR	0	0.009	0.014	4.905	4.263	4.455	-0.001	-0.005	-0.187	0.000
22	A	149	LEU	0	0.026	0.018	5.176	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	150	ALA	0	0.006	0.008	7.572	-2.443	-2.443	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.928	0.979	9.503	-19.255	-19.255	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.783	-0.883	11.897	13.416	13.416	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.922	0.962	14.193	-14.685	-14.685	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.004	0.022	17.627	0.004	0.004	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.061	-0.049	15.848	0.252	0.252	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.945	0.973	16.087	-13.567	-13.567	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.007	0.012	9.419	1.006	1.006	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.030	-0.021	7.359	0.068	0.068	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.026	-0.013	6.255	-0.718	-0.718	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.010	-0.004	2.852	1.865	2.960	0.551	-0.590	-1.056	0.005
34	A	161	LEU	0	0.013	0.004	4.844	-3.333	-3.191	-0.001	-0.007	-0.134	0.000
35	A	162	LYS	1	0.921	0.983	4.230	-20.621	-20.294	0.000	-0.021	-0.306	0.000
36	A	163	VAL	0	-0.025	-0.009	7.031	-1.965	-1.965	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.004	-0.008	9.524	0.531	0.531	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.029	-0.011	12.092	-0.732	-0.732	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.936	0.966	15.387	-12.773	-12.773	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.053	0.025	17.239	-0.426	-0.426	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.059	-0.041	16.048	-0.724	-0.724	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.053	-0.011	13.726	0.175	0.175	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.846	-0.901	17.616	10.572	10.572	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.904	0.963	20.813	-11.597	-11.597	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.081	-0.042	17.623	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.027	0.026	19.543	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.015	0.000	15.894	-0.236	-0.236	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.833	-0.966	17.689	11.500	11.500	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.013	-0.005	18.410	0.444	0.444	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.010	0.027	17.316	-0.325	-0.325	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.034	0.020	12.535	0.267	0.267	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.858	0.927	15.764	-11.648	-11.648	0.000	0.000	0.000	0.000
53	A	180	ARG	1	1.023	1.018	17.876	-9.947	-9.947	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.851	-0.950	13.767	12.707	12.707	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.019	-0.002	12.461	0.194	0.194	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.945	-0.983	13.791	10.686	10.686	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.022	0.008	14.270	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.027	-0.036	9.455	0.106	0.106	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.047	0.005	12.988	0.267	0.267	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.030	-0.023	14.162	0.129	0.129	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.075	-0.018	13.037	-0.325	-0.325	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.863	0.927	12.838	-11.605	-11.605	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.078	0.042	12.637	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.014	0.023	11.716	0.628	0.628	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.026	-0.013	11.042	0.256	0.256	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.038	0.004	9.732	0.598	0.598	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.053	-0.015	2.185	-0.974	-0.502	2.054	-0.596	-1.931	-0.001
68	A	195	ARG	1	0.981	0.998	6.606	-14.865	-14.865	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.018	-0.009	6.714	0.728	0.728	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.068	-0.033	7.172	-0.654	-0.654	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.043	0.008	10.461	-0.868	-0.868	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.007	0.000	11.312	0.937	0.937	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.002	0.007	13.064	-0.707	-0.707	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.013	-0.006	15.073	0.899	0.899	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.751	-0.846	17.566	13.124	13.124	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.063	-0.040	20.146	-0.530	-0.530	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.003	-0.025	19.556	0.117	0.117	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.946	0.986	14.860	-15.043	-15.043	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.024	-0.015	13.585	-0.649	-0.649	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.032	-0.032	11.234	1.296	1.296	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.020	-0.007	7.441	-0.781	-0.781	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.039	-0.009	7.872	1.288	1.288	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.004	-0.008	2.870	-1.645	-0.857	0.097	-0.140	-0.746	-0.001
84	A	211	GLU	-1	-0.746	-0.876	4.560	20.582	20.934	-0.001	-0.083	-0.268	0.000
85	A	212	TYR	0	-0.053	-0.025	2.192	-14.402	-8.619	6.986	-4.255	-8.514	-0.010
86	A	213	ALA	0	0.053	0.027	2.058	-9.239	-10.800	9.590	-3.195	-4.833	0.029
87	A	214	PRO	0	0.001	-0.003	1.655	-8.873	-18.385	23.385	-8.264	-5.609	-0.074
88	A	215	LEU	0	-0.007	0.009	3.229	6.468	7.992	0.136	-0.592	-1.067	-0.005
89	A	216	GLY	0	-0.041	0.002	2.729	5.166	6.956	3.553	-2.273	-3.071	0.009
90	A	217	THR	0	0.044	0.009	2.711	-7.651	-7.257	1.180	1.561	-3.135	0.004
91	A	218	VAL	0	0.103	0.044	5.526	1.240	1.240	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.024	0.024	5.891	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.884	0.949	3.163	-82.548	-80.019	0.468	-1.182	-1.815	0.009
94	A	221	GLU	-1	-0.831	-0.918	7.755	23.873	23.873	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.045	0.028	10.247	-1.637	-1.637	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.073	-0.034	9.394	-3.097	-3.097	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.815	0.904	7.182	-40.795	-40.795	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.014	0.009	12.481	-1.271	-1.271	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.049	-0.014	15.233	-1.749	-1.749	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.936	0.967	17.137	-14.622	-14.622	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.059	-0.026	12.812	0.591	0.591	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.798	-0.898	18.756	14.063	14.063	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.823	-0.929	20.863	11.959	11.959	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.086	0.062	22.569	-0.420	-0.420	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.854	0.987	14.117	-20.360	-20.360	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.031	-0.046	17.729	0.465	0.465	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.023	0.024	18.512	0.269	0.269	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.054	0.018	17.538	-0.420	-0.420	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.062	-0.040	13.227	0.043	0.043	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.034	-0.021	15.560	0.009	0.009	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.007	-0.016	17.608	-0.570	-0.570	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.863	-0.955	14.564	17.435	17.435	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.026	-0.026	11.130	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.030	0.017	14.650	-0.346	-0.346	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.005	-0.007	17.670	-0.914	-0.914	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.006	0.013	13.276	-0.377	-0.377	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.040	0.020	13.847	-0.407	-0.407	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.073	0.047	16.481	-0.591	-0.591	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.043	-0.016	15.636	-0.434	-0.434	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.056	-0.017	14.614	-0.178	-0.178	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.058	0.028	17.416	-0.606	-0.606	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.093	-0.052	20.522	-0.368	-0.368	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.856	0.922	18.884	-10.532	-10.532	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.879	0.936	21.200	-8.957	-8.957	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.026	-0.013	14.989	0.038	0.038	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.004	-0.003	17.420	0.142	0.142	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.029	-0.017	15.202	0.267	0.267	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.792	0.890	10.506	-14.125	-14.125	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.875	-0.945	8.682	15.799	15.799	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.088	-0.056	8.195	1.128	1.128	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.923	0.973	7.415	-19.380	-19.380	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.065	0.020	7.354	1.052	1.052	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.893	-0.951	4.317	23.816	24.034	-0.001	-0.057	-0.160	0.000
134	A	261	ASN	0	-0.078	-0.044	2.398	-6.354	-3.638	1.875	-1.705	-2.886	-0.024
135	A	262	LEU	0	0.015	0.027	4.216	-0.982	-0.400	0.069	-0.133	-0.518	-0.004
136	A	263	LEU	0	-0.020	-0.042	2.706	-0.252	0.712	10.711	-2.012	-9.663	0.005
137	A	264	LEU	0	0.000	0.010	5.586	-3.219	-3.219	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.046	-0.046	5.503	2.263	2.263	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.092	-0.068	7.360	0.252	0.252	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.031	-0.023	9.490	0.507	0.507	0.000	0.000	0.000	0.000
141	A	268	GLY	0	0.011	-0.007	11.896	0.895	0.895	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.770	-0.832	10.164	21.517	21.517	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.046	0.038	9.742	2.192	2.192	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.816	0.891	6.783	-21.206	-21.206	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.009	0.001	6.834	1.767	1.807	-0.001	-0.003	-0.037	0.000
146	A	273	ALA	0	-0.027	-0.005	3.025	-1.071	-1.292	2.785	-0.930	-1.634	-0.004
147	A	274	ASP	-1	-0.735	-0.843	4.882	14.853	15.157	0.000	-0.057	-0.246	0.000
148	A	275	PHE	0	-0.017	-0.022	5.803	0.871	0.993	-0.001	-0.001	-0.120	0.000
149	A	276	GLY	0	-0.054	-0.035	7.562	-0.220	-0.220	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.057	0.009	7.195	0.887	0.945	-0.001	0.000	-0.056	0.000
151	A	278	SER	0	-0.001	-0.010	6.202	0.892	0.892	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.014	0.012	2.748	-3.360	-1.268	3.008	-1.154	-3.946	0.012
153	A	280	HIS	0	0.028	0.015	2.498	-3.734	-1.859	1.453	-1.085	-2.244	-0.004
154	A	281	ALA	0	0.064	0.047	2.598	-3.196	-0.398	1.208	-1.143	-2.862	0.007
155	A	282	PRO	0	-0.075	-0.021	3.900	-4.891	-4.676	0.004	-0.029	-0.189	0.000
156	A	283	SER	0	0.013	-0.011	6.508	2.111	2.111	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.001	-0.015	8.593	-3.236	-3.236	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.963	0.994	10.711	-22.620	-22.620	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.937	0.966	11.895	-20.258	-20.258	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.107	0.058	13.012	-0.642	-0.642	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.035	-0.014	10.368	1.026	1.026	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.037	-0.014	10.372	0.566	0.566	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.051	-0.021	12.835	-0.392	-0.392	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.053	0.051	12.002	0.014	0.014	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.047	-0.035	12.499	0.273	0.273	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.044	-0.002	14.056	0.134	0.134	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.875	-0.917	14.862	13.794	13.794	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.032	-0.080	11.877	-0.230	-0.230	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.057	-0.019	15.237	-0.173	-0.173	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.061	0.031	17.506	-0.218	-0.218	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.037	0.011	20.762	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.786	-0.880	23.194	9.837	9.837	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.015	-0.005	18.720	0.034	0.034	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.074	-0.035	20.429	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.893	-0.948	22.528	8.829	8.829	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.037	0.006	24.916	-0.292	-0.292	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.820	0.903	25.724	-9.160	-9.160	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.017	-0.004	24.885	0.278	0.278	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.003	-0.013	19.508	0.006	0.006	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.853	-0.924	23.672	9.326	9.326	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.902	-0.986	21.167	9.793	9.793	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.806	0.907	20.817	-8.801	-8.801	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.013	0.024	17.596	0.097	0.097	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.763	-0.898	15.701	12.902	12.902	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.024	-0.017	17.549	0.464	0.464	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.014	0.029	18.498	-0.186	-0.186	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.029	0.003	14.699	0.078	0.078	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.005	0.007	16.043	0.444	0.444	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.023	0.011	17.497	0.220	0.220	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.048	-0.027	15.491	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.006	-0.006	11.282	0.423	0.423	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.020	0.012	15.189	0.406	0.406	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.004	-0.002	18.264	0.162	0.162	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.799	-0.869	13.126	18.295	18.295	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.033	-0.016	12.267	0.655	0.655	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.022	0.017	16.688	0.236	0.236	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.089	-0.048	19.830	-0.223	-0.223	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.008	-0.007	16.955	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.921	0.958	16.355	-12.375	-12.375	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.046	0.022	15.430	-0.522	-0.522	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.002	-0.001	17.595	-0.290	-0.290	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.029	-0.036	19.768	-0.495	-0.495	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.926	-0.938	18.032	14.359	14.359	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.003	-0.014	20.163	-0.596	-0.596	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.034	-0.014	21.243	0.070	0.070	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.011	0.007	22.876	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.066	0.027	16.932	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.018	0.008	22.618	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.882	-0.958	25.781	9.495	9.495	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.029	0.007	19.532	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.018	0.006	22.982	0.005	0.005	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.885	0.956	24.328	-9.226	-9.226	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.938	0.983	24.576	-10.728	-10.728	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.036	0.046	20.170	-0.153	-0.153	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.030	-0.006	24.085	-0.275	-0.275	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.813	0.903	26.941	-8.704	-8.704	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.043	-0.032	26.247	-0.153	-0.153	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.890	-0.944	27.190	8.793	8.793	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.039	-0.027	24.200	0.364	0.364	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.004	0.007	26.471	-0.172	-0.172	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.058	0.008	24.871	0.392	0.392	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.006	0.013	24.578	-0.325	-0.325	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.871	-0.954	27.796	9.377	9.377	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.078	-0.035	23.546	-0.173	-0.173	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.037	-0.004	24.825	0.210	0.210	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.013	0.034	27.395	-0.594	-0.594	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.843	-0.956	28.254	8.911	8.911	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.038	0.023	29.733	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.065	0.022	24.695	0.091	0.091	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.880	0.962	25.950	-9.729	-9.729	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.817	-0.883	27.862	9.012	9.012	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.026	0.015	22.840	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.002	-0.014	22.229	0.038	0.038	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.027	-0.034	24.334	-0.074	-0.074	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.806	0.903	27.431	-9.085	-9.085	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.020	-0.004	21.203	-0.136	-0.136	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.055	-0.011	20.620	0.043	0.043	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.902	0.968	24.514	-9.144	-9.144	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.010	-0.003	26.457	0.038	0.038	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.033	-0.024	28.013	0.060	0.060	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.075	0.038	25.874	0.039	0.039	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.005	-0.009	27.167	0.118	0.118	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.035	-0.025	30.132	0.062	0.062	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.775	0.885	23.284	-10.023	-10.023	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.053	0.043	25.349	-0.160	-0.160	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.009	0.003	25.237	0.164	0.164	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.035	-0.005	19.594	0.026	0.026	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.943	0.980	23.370	-9.056	-9.056	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.794	-0.908	26.349	8.980	8.980	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.055	-0.017	21.382	0.044	0.044	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.030	-0.023	21.016	0.156	0.156	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.994	-0.995	24.570	8.851	8.851	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.083	-0.033	26.503	0.003	0.003	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.025	-0.007	28.271	0.185	0.185	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.038	-0.020	22.572	0.188	0.188	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.014	0.005	22.388	0.310	0.310	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.049	-0.030	25.561	0.061	0.061	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.057	-0.015	27.911	0.003	0.003	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.087	-0.061	25.413	-0.195	-0.195	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.927	-0.942	22.711	12.826	12.826	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:2:0C4)