FMO DATABASE

FMODB ID: XV21X

Calculation Name: 2X6E-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 6-bromo-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1h-imidazo[4,5-b]pyridine

ligand 3-letter code: YM4

PDB ID: 2X6E

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	YM4=2
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3818740.56043
FMO2-HF: Nuclear repulsion	3710127.71394
FMO2-HF: Total energy	-108612.84649
FMO2-MP2: Total energy	-108928.520668

3D Structure

Snapshot

Ligand structure

YM4

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.
88.885	78.344	122.009	-26.977	-84.491	0.060

Interactive mode: IFIE and PIEDA for fragment #261(A:1389:YM4)

Summations of interaction energy for fragment #261(A:1389:YM4)

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.
88.885	78.344	122.009	-26.977	-84.491	-0.06

Interaction energy analysis for fragmet #261(A:1389:YM4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.941 / q_NPA : 2.041

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	0.758	0.877	15.316	25.920	25.920	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.155	0.061	16.965	0.761	0.761	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.044	0.037	13.252	-0.561	-0.561	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.949	-0.972	15.307	-24.136	-24.136	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.821	-0.918	16.802	-25.056	-25.056	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.023	-0.023	13.049	-0.431	-0.431	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.880	-0.908	14.980	-29.606	-29.606	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.030	-0.036	10.521	-1.932	-1.932	0.000	0.000	0.000	0.000
9	A	136	GLY	0	-0.010	0.008	10.706	0.919	0.919	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.954	0.977	1.763	69.845	70.709	7.648	-3.495	-5.017	0.024
11	A	138	PRO	0	0.059	0.035	6.375	-0.980	-0.980	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.065	-0.042	2.002	-7.186	-7.024	10.131	-2.681	-7.612	0.004
13	A	140	GLY	0	-0.038	-0.030	1.888	-13.168	-12.191	4.944	-2.934	-2.987	0.001
14	A	141	LYS	1	0.976	0.965	2.776	53.159	52.444	1.045	2.191	-2.521	0.002
15	A	142	GLY	0	-0.016	-0.015	2.452	-4.627	-2.768	1.969	-0.876	-2.952	0.004
16	A	143	LYS	1	0.993	0.984	3.293	44.581	44.401	0.037	0.623	-0.480	0.001
17	A	144	PHE	0	0.041	0.006	3.887	2.068	2.401	0.003	-0.065	-0.270	0.000
18	A	145	GLY	0	0.075	0.021	3.143	2.113	2.730	0.065	-0.240	-0.442	-0.003
19	A	146	ASN	0	-0.074	-0.031	1.983	-1.695	-4.740	14.690	-6.007	-5.638	-0.005
20	A	147	VAL	0	0.023	0.040	2.305	-0.799	-3.715	3.550	7.433	-8.068	-0.006
21	A	148	TYR	0	0.018	0.026	4.099	-4.060	-3.433	0.004	-0.113	-0.517	0.000
22	A	149	LEU	0	-0.037	-0.032	6.115	-0.455	-0.455	0.000	0.000	0.000	0.000
23	A	150	ALA	0	0.005	0.012	7.459	2.115	2.115	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.907	0.946	9.500	30.585	30.585	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.815	-0.900	12.221	-26.615	-26.615	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.873	0.941	14.207	25.328	25.328	0.000	0.000	0.000	0.000
27	A	154	GLN	0	0.026	0.012	17.824	0.547	0.547	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.051	-0.019	15.948	0.280	0.280	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.826	0.896	15.922	25.118	25.118	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.021	0.023	8.764	-0.738	-0.738	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.006	-0.004	7.314	-0.808	-0.808	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.027	-0.022	5.738	0.109	0.109	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.009	0.001	2.942	-3.122	-1.826	1.655	-0.720	-2.231	0.001
34	A	161	LEU	0	0.024	0.017	4.739	1.964	2.218	0.000	-0.015	-0.239	0.000
35	A	162	LYS	1	0.917	0.958	2.708	69.119	71.083	0.444	-0.492	-1.916	0.002
36	A	163	VAL	0	0.037	0.028	3.718	5.174	5.424	0.000	-0.039	-0.212	0.000
37	A	164	LEU	0	-0.003	-0.006	3.480	-6.317	-5.563	0.021	-0.256	-0.520	-0.002
38	A	165	PHE	0	0.052	0.045	5.690	2.542	2.542	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.858	0.903	9.092	26.119	26.119	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.009	0.002	12.040	0.478	0.478	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.023	-0.027	7.499	2.097	2.097	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.013	0.000	7.262	-0.266	-0.266	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.837	-0.912	10.585	-23.117	-23.117	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.910	0.954	13.526	26.264	26.264	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.018	-0.007	11.481	0.471	0.471	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.018	0.006	13.595	0.009	0.009	0.000	0.000	0.000	0.000
47	A	174	VAL	0	0.006	-0.032	9.446	0.186	0.186	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.840	-0.899	11.789	-30.165	-30.165	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.004	0.021	13.336	0.205	0.205	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.034	0.008	10.190	-1.031	-1.031	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.082	0.061	8.126	-1.507	-1.507	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.861	0.916	10.877	24.951	24.951	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.854	0.900	14.069	26.043	26.043	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.809	-0.860	7.442	-49.108	-49.108	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.006	-0.017	11.349	-0.794	-0.794	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.971	-0.974	13.287	-23.896	-23.896	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.061	-0.020	14.116	1.097	1.097	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.015	-0.004	6.322	0.815	0.868	-0.001	0.000	-0.053	0.000
59	A	186	SER	0	-0.053	-0.027	12.056	0.570	0.570	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.035	-0.002	13.756	0.769	0.769	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.072	-0.041	13.622	1.459	1.459	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.923	0.959	11.405	29.332	29.332	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.029	0.032	13.508	1.719	1.719	0.000	0.000	0.000	0.000
64	A	191	PRO	0	-0.007	-0.010	12.475	-1.526	-1.526	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.030	-0.009	11.032	0.130	0.130	0.000	0.000	0.000	0.000
66	A	193	ILE	0	0.008	0.036	10.337	-1.945	-1.945	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.036	0.000	3.084	-0.981	0.004	0.460	-0.229	-1.216	-0.003
68	A	195	ARG	1	0.960	0.985	7.221	31.517	31.517	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.003	-0.001	7.321	-2.443	-2.443	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.038	-0.034	7.518	2.444	2.444	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.014	0.005	10.785	2.336	2.336	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.001	0.001	11.290	-2.300	-2.300	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.004	-0.006	12.485	1.877	1.877	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.017	0.010	12.167	-1.805	-1.805	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.793	-0.892	13.291	-27.403	-27.403	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.004	0.014	15.405	0.105	0.105	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.016	0.003	13.055	-0.408	-0.408	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.874	0.914	8.925	29.965	29.965	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.006	0.002	8.767	1.775	1.775	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.017	-0.008	7.631	-3.326	-3.326	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.007	-0.003	6.887	1.385	1.385	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.005	0.000	7.498	-3.330	-3.330	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.004	-0.003	3.475	-0.216	0.745	0.271	-0.173	-1.058	-0.003
84	A	211	GLU	-1	-0.803	-0.916	4.537	-42.336	-42.117	-0.001	-0.055	-0.164	0.000
85	A	212	TYR	0	-0.053	-0.032	2.130	-15.290	-9.529	3.918	-3.578	-6.100	-0.020
86	A	213	ALA	0	0.037	-0.007	1.743	2.162	-13.205	26.973	-7.168	-4.438	0.009
87	A	214	PRO	0	-0.002	0.020	2.503	-4.401	-6.426	8.992	-1.585	-5.382	-0.019
88	A	215	LEU	0	-0.035	-0.007	2.580	-21.325	-17.909	1.679	-2.002	-3.093	-0.025
89	A	216	GLY	0	-0.050	-0.012	2.556	-6.159	-4.417	5.581	-3.228	-4.095	-0.001
90	A	217	THR	0	-0.035	-0.024	3.441	4.981	3.559	0.197	3.448	-2.222	0.000
91	A	218	VAL	0	0.110	0.043	5.858	-0.340	-0.340	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.037	0.039	7.750	0.204	0.204	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.885	0.944	1.969	92.177	80.420	25.168	-3.730	-9.680	-0.014
94	A	221	GLU	-1	-0.773	-0.869	6.717	-54.770	-54.770	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.019	-0.017	7.471	1.883	1.883	0.000	0.000	0.000	0.000
96	A	223	GLN	0	0.013	0.016	8.186	4.345	4.345	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.719	0.832	4.843	63.053	63.053	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.058	-0.027	8.388	1.385	1.385	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.073	-0.022	11.583	3.181	3.181	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.958	0.989	14.442	27.562	27.562	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.062	-0.036	11.372	-1.504	-1.504	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.848	-0.917	16.556	-28.620	-28.620	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.809	-0.918	19.234	-23.838	-23.838	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.137	0.071	20.358	-1.523	-1.523	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.905	1.022	10.973	38.661	38.661	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.067	-0.065	17.526	-1.646	-1.646	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.012	-0.005	18.808	-0.470	-0.470	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.039	0.004	17.938	0.146	0.146	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.019	-0.056	12.033	-1.569	-1.569	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.025	-0.006	16.490	-0.417	-0.417	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.049	0.011	18.568	0.137	0.137	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.854	-0.914	15.414	-34.630	-34.630	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.048	-0.028	13.558	-0.265	-0.265	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.035	0.012	15.825	0.420	0.420	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.004	-0.010	18.479	0.135	0.135	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.030	0.002	14.157	0.547	0.547	0.000	0.000	0.000	0.000
117	A	244	LEU	0	-0.005	0.010	15.634	0.426	0.426	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.025	-0.021	17.702	1.062	1.062	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.019	-0.003	17.794	0.896	0.896	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.095	-0.044	15.873	0.182	0.182	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.066	0.010	18.505	1.257	1.257	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.089	-0.026	21.601	1.259	1.259	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.892	0.944	18.693	25.826	25.826	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.804	0.854	22.664	20.307	20.307	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.069	-0.017	17.078	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.029	0.031	18.001	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.040	-0.018	9.038	2.374	2.374	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.846	0.893	14.124	28.094	28.094	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.871	-0.937	9.034	-45.454	-45.454	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.012	0.009	9.841	-3.703	-3.703	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.949	0.981	7.702	49.094	49.094	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.105	0.070	8.823	-3.964	-3.964	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.954	-0.992	5.769	-55.072	-55.072	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.089	-0.056	4.721	-17.414	-17.072	-0.001	-0.018	-0.323	0.000
135	A	262	LEU	0	-0.030	-0.003	5.928	3.557	3.557	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.097	-0.061	2.311	-9.403	-6.396	2.567	-0.938	-4.636	-0.007
137	A	264	LEU	0	0.072	0.045	5.839	4.552	4.552	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.019	-0.028	6.078	-2.857	-2.857	0.000	0.000	0.000	0.000
139	A	266	SER	0	0.038	-0.032	7.881	-1.139	-1.139	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.062	-0.019	8.866	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	268	GLY	0	0.006	-0.004	9.996	0.994	0.994	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.882	-0.908	9.992	-39.454	-39.454	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.061	0.052	10.298	-3.851	-3.851	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.829	0.897	6.395	42.535	42.535	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.007	0.025	7.780	-4.312	-4.312	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.032	-0.048	4.475	0.258	0.506	0.001	-0.021	-0.229	0.000
147	A	274	ASP	-1	-0.973	-0.993	4.543	-61.305	-61.110	-0.001	-0.014	-0.180	0.000
148	A	275	PHE	0	0.033	0.016	6.469	3.396	3.396	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.108	0.071	8.551	2.585	2.585	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.016	-0.036	9.551	4.660	4.660	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.067	0.071	13.028	0.534	0.534	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.030	-0.018	14.571	0.859	0.859	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.034	-0.003	17.921	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.057	0.037	21.647	-0.269	-0.269	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.026	0.005	22.739	0.054	0.054	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.028	-0.068	24.268	0.759	0.759	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.082	0.049	26.665	-0.408	-0.408	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.956	0.975	27.292	17.347	17.347	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.875	0.949	23.270	20.299	20.299	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.022	0.015	20.535	0.328	0.328	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.002	-0.001	19.525	-0.991	-0.991	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.001	-0.004	14.186	0.599	0.599	0.000	0.000	0.000	0.000
163	A	290	CYS	0	0.002	0.033	17.005	-0.653	-0.653	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.016	0.005	14.052	-0.349	-0.349	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.043	-0.036	11.912	1.924	1.924	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.049	0.010	14.801	-0.382	-0.382	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.882	-0.926	15.376	-30.831	-30.831	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.026	-0.074	12.977	0.005	0.005	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.060	-0.028	14.842	0.499	0.499	0.000	0.000	0.000	0.000
170	A	297	PRO	0	-0.008	0.023	18.359	0.683	0.683	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.049	0.003	22.013	-0.219	-0.219	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.783	-0.881	23.289	-22.058	-22.058	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.022	0.005	16.658	0.206	0.206	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.022	-0.024	20.048	0.024	0.024	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.816	-0.883	22.640	-18.672	-18.672	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.016	-0.001	25.249	-0.387	-0.387	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.763	0.861	26.197	19.890	19.890	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.029	-0.003	25.751	-0.554	-0.554	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.006	-0.012	20.574	0.633	0.633	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.831	-0.919	24.666	-20.845	-20.845	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.742	-0.881	21.680	-22.306	-22.306	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.810	0.935	21.763	19.537	19.537	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.016	-0.013	19.453	-0.524	-0.524	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.796	-0.908	17.448	-29.828	-29.828	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.034	-0.002	18.715	-0.521	-0.521	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.056	0.032	19.524	0.259	0.259	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.021	0.018	16.012	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.040	-0.005	17.415	-0.938	-0.938	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.024	-0.012	18.379	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.050	-0.025	17.039	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.040	-0.046	13.244	-0.715	-0.715	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.012	0.012	16.845	-0.695	-0.695	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.032	0.004	19.580	0.078	0.078	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.794	-0.852	15.040	-37.157	-37.157	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.016	-0.011	13.266	-0.864	-0.864	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.048	0.041	17.620	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.107	-0.055	20.304	0.912	0.912	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.053	-0.043	17.094	0.259	0.259	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.950	0.980	17.339	24.705	24.705	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.071	0.036	16.536	1.050	1.050	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.034	-0.011	19.293	0.838	0.838	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.003	-0.031	21.252	1.158	1.158	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.861	-0.900	18.026	-30.102	-30.102	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.056	-0.012	20.871	1.418	1.418	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.018	0.008	21.060	-1.831	-1.831	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.041	0.003	22.208	-0.298	-0.298	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.038	0.009	18.498	0.696	0.696	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.022	-0.022	21.843	0.261	0.261	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.836	-0.916	24.951	-21.839	-21.839	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.071	0.025	20.314	0.469	0.469	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.017	-0.004	23.445	0.580	0.580	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.871	0.946	24.470	20.122	20.122	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.908	0.936	24.470	23.210	23.210	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.002	0.007	20.400	0.468	0.468	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.083	-0.051	25.000	0.325	0.325	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.887	0.949	27.751	18.330	18.330	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.033	0.000	27.511	0.329	0.329	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.922	-0.964	28.033	-18.451	-18.451	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.011	-0.006	26.147	-0.723	-0.723	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.001	-0.021	27.934	0.531	0.531	0.000	0.000	0.000	0.000
221	A	348	PHE	0	-0.030	-0.004	26.491	-0.441	-0.441	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.049	0.027	25.483	0.748	0.748	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.847	-0.939	28.740	-18.549	-18.549	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.058	-0.030	22.991	0.230	0.230	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.066	-0.006	25.614	-0.569	-0.569	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.034	-0.004	27.332	0.753	0.753	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.804	-0.899	28.773	-20.224	-20.224	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.045	-0.048	31.452	0.015	0.015	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.094	0.045	26.246	-0.351	-0.351	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.890	0.946	27.631	19.478	19.478	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.871	-0.895	29.417	-19.252	-19.252	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.017	0.038	24.464	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.016	0.000	23.694	-0.157	-0.157	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.012	-0.026	25.908	0.022	0.022	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.822	0.909	27.861	20.156	20.156	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.034	-0.020	22.726	0.321	0.321	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.017	0.010	22.330	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.888	0.957	25.863	19.283	19.283	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.026	0.005	27.044	-0.482	-0.482	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.050	0.014	28.905	-0.264	-0.264	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.047	0.027	26.796	0.099	0.099	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.005	-0.016	28.191	-0.450	-0.450	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.058	-0.033	30.601	0.338	0.338	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.723	0.860	24.596	21.885	21.885	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.016	0.026	26.275	0.323	0.323	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.007	-0.019	26.114	-0.229	-0.229	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.084	0.039	20.920	0.087	0.087	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.817	0.874	24.386	20.026	20.026	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.852	-0.941	27.466	-18.666	-18.666	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.061	-0.015	23.457	0.216	0.216	0.000	0.000	0.000	0.000
251	A	378	LEU	0	0.004	-0.011	22.440	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.800	-0.846	25.620	-18.981	-18.981	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.050	-0.013	28.047	0.097	0.097	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.014	0.015	28.934	-0.469	-0.469	0.000	0.000	0.000	0.000
255	A	382	TRP	0	0.046	0.015	22.986	-0.682	-0.682	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.002	0.026	22.946	-0.718	-0.718	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.030	-0.026	26.141	-0.395	-0.395	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.116	-0.047	28.469	0.118	0.118	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.114	-0.089	23.991	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.906	-0.940	22.740	-25.955	-25.955	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1389:YM4)