FMO DATABASE

FMODB ID: PG61X

Calculation Name: 4JBO-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

ligand 3-letter code: WPH

PDB ID: 4JBO

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3855917.310236
FMO2-HF: Nuclear repulsion	3749641.500206
FMO2-HF: Total energy	-106275.81003
FMO2-MP2: Total energy	-106590.917173

3D Structure

Snapshot

Ligand structure

WPH

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.
-156.201	-103.740	104.542	-47.793	-109.213	0.086

Interactive mode: IFIE and PIEDA for fragment #261(A:501:WPH)

Summations of interaction energy for fragment #261(A:501:WPH)

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.
-156.201	-103.74	104.542	-47.793	-109.213	-0.086

Interaction energy analysis for fragmet #261(A:501:WPH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.960

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	0.813	0.897	14.187	11.933	11.933	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.087	0.039	16.757	0.189	0.189	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.032	0.017	14.383	-0.419	-0.419	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.897	-0.950	16.660	-11.369	-11.369	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.809	-0.888	16.202	-11.543	-11.543	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.057	-0.032	11.773	-0.462	-0.462	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.885	-0.914	14.675	-13.897	-13.897	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.008	-0.011	11.760	-0.902	-0.902	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.043	0.017	11.050	0.249	0.249	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.934	0.962	2.192	33.981	35.507	4.679	-1.915	-4.290	0.024
11	A	138	PRO	0	-0.010	-0.017	7.928	0.003	0.003	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.071	-0.028	2.830	-7.724	-2.940	1.999	-1.449	-5.334	0.017
13	A	140	GLY	0	0.010	0.000	2.910	-8.320	-6.599	0.310	-0.725	-1.306	-0.007
14	A	141	LYS	1	0.923	0.972	5.126	21.969	22.099	-0.001	-0.007	-0.122	0.000
15	A	142	GLY	0	0.053	0.028	5.940	-1.172	-1.172	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.949	0.974	5.266	13.447	13.447	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.033	0.005	2.279	-2.051	-3.995	9.241	-1.608	-5.689	0.006
18	A	145	GLY	0	0.038	0.024	4.464	0.165	0.312	-0.001	-0.033	-0.113	0.000
19	A	146	ASN	0	-0.055	-0.013	6.699	-0.880	-0.880	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.032	0.018	1.990	-0.440	0.253	4.441	-1.043	-4.091	0.006
21	A	148	TYR	0	0.001	0.001	5.304	-2.085	-1.898	-0.001	-0.005	-0.182	0.000
22	A	149	LEU	0	0.021	0.014	5.283	0.271	0.271	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.006	-0.001	7.368	0.991	0.991	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.863	0.939	9.606	14.827	14.827	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.782	-0.861	12.378	-12.358	-12.358	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.861	0.906	14.213	12.142	12.142	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.017	0.003	17.837	0.293	0.293	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.048	-0.055	15.658	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.911	0.940	15.981	13.068	13.068	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.012	0.017	8.861	-0.886	-0.886	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.007	-0.011	7.841	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.032	-0.018	6.267	-0.196	-0.196	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.006	-0.003	2.752	-1.396	-0.153	0.826	-0.594	-1.474	0.004
34	A	161	LEU	0	0.012	0.018	4.879	-0.141	0.025	-0.001	-0.010	-0.155	0.000
35	A	162	LYS	1	0.870	0.940	1.802	-29.915	-26.062	9.916	-6.648	-7.122	0.091
36	A	163	VAL	0	-0.014	-0.008	5.855	0.096	0.096	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.019	0.010	3.398	-1.133	0.704	0.298	-0.658	-1.477	0.006
38	A	165	PHE	0	0.037	0.007	7.300	-0.635	-0.635	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.907	0.965	8.138	10.310	10.310	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.026	0.018	9.029	0.041	0.041	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.005	-0.005	6.383	0.051	0.051	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.013	-0.015	3.134	-0.907	0.014	0.166	-0.314	-0.773	0.002
43	A	170	GLU	-1	-0.897	-0.950	5.740	-10.167	-10.167	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.903	0.957	8.473	9.260	9.260	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.052	-0.023	5.903	0.134	0.134	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.008	0.026	7.555	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.035	-0.012	2.207	-0.897	-1.263	3.716	-0.728	-2.622	0.003
48	A	175	GLU	-1	-0.824	-0.932	3.387	-14.164	-13.030	0.046	-0.515	-0.666	-0.004
49	A	176	HIS	0	-0.075	-0.054	5.194	-0.963	-0.846	-0.001	-0.008	-0.109	0.000
50	A	177	GLN	0	-0.038	-0.027	2.654	-0.397	0.535	0.277	-0.285	-0.924	0.001
51	A	178	LEU	0	0.053	0.034	2.454	-5.874	-3.286	3.672	-1.586	-4.674	0.006
52	A	179	ARG	1	0.924	0.954	3.071	11.620	10.803	0.148	0.961	-0.292	0.001
53	A	180	ARG	1	0.946	0.965	5.979	14.364	14.364	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.725	-0.825	1.719	-81.953	-80.982	18.720	-10.776	-8.915	-0.137
55	A	182	VAL	0	-0.034	-0.018	5.203	0.705	0.785	-0.001	-0.002	-0.077	0.000
56	A	183	GLU	-1	-0.937	-0.971	7.620	-12.142	-12.142	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.031	0.009	8.099	0.600	0.600	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.020	0.000	5.060	2.188	2.188	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.110	-0.042	9.445	0.696	0.696	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.055	-0.024	12.553	1.286	1.286	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.017	0.010	9.948	0.565	0.565	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.823	0.896	12.499	14.555	14.555	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.088	0.034	13.087	0.142	0.142	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.018	0.017	12.239	-0.824	-0.824	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.014	0.015	11.699	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.035	-0.010	9.074	-0.329	-0.329	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.058	-0.017	2.151	-1.180	0.039	1.780	-0.694	-2.305	-0.002
68	A	195	ARG	1	0.940	0.971	6.632	17.383	17.383	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.027	0.017	3.912	-1.652	-1.399	0.000	-0.024	-0.230	0.000
70	A	197	TYR	0	-0.052	-0.038	7.045	1.037	1.037	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.020	0.002	8.983	1.065	1.065	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.017	-0.006	8.559	-0.927	-0.927	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.008	0.009	10.418	0.618	0.618	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.005	-0.005	12.020	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.687	-0.825	14.005	-10.884	-10.884	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.034	-0.002	15.732	0.073	0.073	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.037	-0.022	13.759	0.183	0.183	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.827	0.930	11.243	11.265	11.265	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.018	0.012	8.025	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.039	-0.041	9.126	0.246	0.246	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.007	0.008	3.076	-1.040	0.204	0.155	-0.278	-1.120	0.001
82	A	209	ILE	0	-0.011	-0.001	6.495	0.122	0.122	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.017	-0.023	2.176	-2.874	-1.336	4.145	-1.131	-4.552	0.003
84	A	211	GLU	-1	-0.799	-0.909	4.260	-21.510	-21.036	0.000	-0.107	-0.368	0.000
85	A	212	TYR	0	-0.030	-0.017	2.162	-13.655	-9.165	7.295	-4.189	-7.596	-0.012
86	A	213	ALA	0	0.061	0.026	2.198	-5.555	-5.973	5.751	-1.182	-4.151	0.015
87	A	214	PRO	0	-0.014	-0.015	2.305	-13.189	-11.087	3.510	-2.071	-3.542	-0.026
88	A	215	LEU	0	-0.001	-0.007	2.435	-26.781	-21.350	2.252	-3.300	-4.383	-0.043
89	A	216	GLY	0	-0.070	-0.020	2.704	-14.340	-9.371	4.982	-4.478	-5.472	-0.021
90	A	217	THR	0	0.018	0.004	3.487	4.707	3.536	0.244	2.865	-1.938	0.001
91	A	218	VAL	0	0.109	0.049	5.654	-3.419	-3.419	0.000	0.000	0.000	0.000
92	A	219	TYR	0	-0.003	0.005	7.678	-0.397	-0.397	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.856	0.907	3.569	36.444	37.063	0.010	-0.108	-0.522	-0.001
94	A	221	GLU	-1	-0.822	-0.895	5.438	-33.318	-33.318	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.079	0.043	6.091	1.704	1.704	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.025	0.009	7.987	-0.964	-0.964	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.842	0.921	2.378	53.655	53.955	1.332	-0.260	-1.371	-0.001
98	A	225	LEU	0	0.020	0.005	7.886	1.576	1.576	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.074	-0.008	10.406	2.199	2.199	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.963	0.971	13.046	16.396	16.396	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.063	-0.042	9.531	-0.979	-0.979	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.841	-0.911	14.596	-17.057	-17.057	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.778	-0.888	17.363	-13.276	-13.276	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.031	0.030	18.550	-0.272	-0.272	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.926	0.983	10.079	25.369	25.369	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.042	-0.027	15.577	-0.660	-0.660	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.020	0.017	16.986	-0.164	-0.164	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.055	0.047	15.988	0.442	0.442	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.059	-0.065	9.326	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.033	-0.022	15.863	0.058	0.058	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.013	0.012	18.171	0.716	0.716	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.854	-0.947	14.789	-20.500	-20.500	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.013	-0.019	12.112	0.091	0.091	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.014	0.012	14.913	0.384	0.384	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.008	-0.009	17.632	1.087	1.087	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.012	0.009	12.950	0.466	0.466	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.028	-0.001	13.466	0.251	0.251	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.026	-0.002	16.130	0.678	0.678	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.001	-0.002	14.778	0.422	0.422	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.052	-0.013	13.070	0.096	0.096	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.011	-0.037	15.488	0.710	0.710	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.094	-0.043	18.213	0.571	0.571	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.909	0.950	16.543	12.451	12.451	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.906	0.949	17.311	9.945	9.945	0.000	0.000	0.000	0.000
125	A	252	VAL	0	0.011	0.032	11.442	0.023	0.023	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.019	0.016	13.357	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.012	0.016	6.816	1.016	1.016	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.762	0.847	9.387	12.967	12.967	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.867	-0.938	5.831	-16.643	-16.643	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.010	0.002	8.344	-0.801	-0.801	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.959	0.990	6.878	18.038	18.038	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.081	0.045	8.138	-1.498	-1.498	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.957	-0.990	5.166	-24.282	-24.282	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.107	-0.039	3.378	-6.754	-5.451	0.047	-0.361	-0.989	-0.002
135	A	262	LEU	0	-0.012	0.017	4.957	0.879	0.981	-0.001	-0.003	-0.099	0.000
136	A	263	LEU	0	-0.034	-0.037	2.115	-6.977	-4.517	4.621	-1.129	-5.952	0.001
137	A	264	LEU	0	0.041	0.036	5.339	2.758	2.758	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.004	-0.008	5.855	-3.618	-3.618	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.072	-0.050	8.006	-1.522	-1.522	0.000	0.000	0.000	0.000
140	A	267	ALA	0	0.001	0.011	8.943	-0.510	-0.510	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.029	-0.015	8.591	0.777	0.777	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.804	-0.892	9.637	-23.944	-23.944	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.008	0.015	10.463	-2.112	-2.112	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.795	0.886	7.310	24.179	24.179	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.017	0.020	6.967	-1.665	-1.665	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.006	-0.007	2.757	-1.332	-0.137	0.723	-0.424	-1.494	0.003
147	A	274	ASP	-1	-0.848	-0.931	2.408	-32.882	-26.528	5.735	-4.100	-7.988	-0.027
148	A	275	PHE	0	0.025	0.000	3.328	4.353	4.322	0.104	0.916	-0.989	0.001
149	A	276	GLY	0	-0.011	-0.003	2.440	-1.122	-0.221	3.403	-2.189	-2.115	0.005
150	A	277	TRP	0	0.025	0.036	3.029	5.995	5.219	0.005	2.402	-1.630	0.000
151	A	278	SER	0	-0.002	0.014	6.513	1.313	1.313	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.125	-0.076	8.608	0.438	0.438	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.042	0.013	11.351	-0.421	-0.421	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.027	0.013	13.788	0.195	0.195	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.060	0.020	16.298	-0.323	-0.323	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.053	-0.010	14.749	0.252	0.252	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.096	0.027	16.754	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.906	0.973	9.733	11.521	11.521	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.973	0.986	10.984	10.112	10.112	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.038	0.026	9.564	-0.358	-0.358	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.030	-0.047	7.000	0.454	0.454	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.032	0.029	9.488	-0.253	-0.253	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.011	0.010	10.251	0.265	0.265	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.056	-0.047	10.495	-0.320	-0.320	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.016	0.010	11.975	0.366	0.366	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.010	-0.001	13.481	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.855	-0.935	14.894	-14.009	-14.009	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.083	-0.109	12.286	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.043	-0.014	12.395	0.062	0.062	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.006	0.017	15.652	0.264	0.264	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.064	0.011	19.052	0.099	0.099	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.767	-0.884	19.936	-10.550	-10.550	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.050	-0.007	13.098	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.002	-0.006	17.214	0.121	0.121	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.868	-0.928	18.616	-8.934	-8.934	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.117	-0.047	18.266	0.256	0.256	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.876	0.952	19.307	9.227	9.227	0.000	0.000	0.000	0.000
178	A	305	MET	0	0.000	-0.014	19.465	-0.241	-0.241	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.028	-0.017	15.237	-0.299	-0.299	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.837	-0.932	18.627	-10.221	-10.221	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.840	-0.944	17.815	-11.024	-11.024	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.871	0.936	18.846	9.878	9.878	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.043	-0.018	15.434	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.741	-0.864	14.094	-15.068	-15.068	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.015	-0.006	16.352	-0.499	-0.499	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.025	0.024	17.434	0.138	0.138	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.009	-0.017	14.042	-0.258	-0.258	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.001	-0.002	16.023	-0.578	-0.578	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.029	0.022	17.484	-0.319	-0.319	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.021	-0.012	16.240	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.005	-0.003	12.240	-0.450	-0.450	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.042	-0.003	16.355	-0.503	-0.503	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.008	-0.026	19.454	-0.081	-0.081	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.779	-0.849	14.846	-18.969	-18.969	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.027	-0.018	13.074	-0.872	-0.872	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.035	0.038	15.817	-0.306	-0.306	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.067	-0.041	18.593	0.269	0.269	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.004	-0.004	15.442	0.140	0.140	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.915	0.968	16.004	12.713	12.713	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.028	0.015	16.384	0.477	0.477	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.006	-0.004	18.760	0.425	0.425	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.021	-0.024	20.142	0.556	0.556	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.906	-0.946	18.954	-14.480	-14.480	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.025	-0.022	21.010	0.560	0.560	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.034	-0.011	21.424	-0.126	-0.126	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.007	0.002	22.764	0.116	0.116	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.008	0.003	15.649	0.027	0.027	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.080	0.003	20.563	-0.261	-0.261	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.913	-0.949	23.542	-9.271	-9.271	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.027	0.009	19.078	0.124	0.124	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.031	-0.011	20.327	0.044	0.044	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.938	0.963	22.560	8.757	8.757	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.939	0.984	24.180	10.793	10.793	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.017	0.022	18.943	0.108	0.108	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.062	-0.025	23.163	0.189	0.189	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.860	0.926	25.682	8.894	8.894	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.036	-0.004	25.706	0.095	0.095	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.928	-0.967	26.646	-9.163	-9.163	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.005	-0.003	25.149	-0.327	-0.327	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.004	-0.006	27.144	0.272	0.272	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.031	0.019	25.837	-0.421	-0.421	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.015	0.013	23.547	0.392	0.392	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.873	-0.950	26.782	-10.084	-10.084	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.088	-0.038	21.107	0.158	0.158	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.025	0.002	23.155	-0.363	-0.363	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.038	-0.008	25.395	0.630	0.630	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.910	-0.962	27.560	-9.345	-9.345	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.026	0.010	28.954	0.062	0.062	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.063	0.030	24.216	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.852	0.921	26.111	10.479	10.479	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.790	-0.846	28.457	-9.788	-9.788	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.014	0.013	23.264	0.087	0.087	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.012	-0.014	22.960	0.023	0.023	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.011	-0.026	25.015	0.117	0.117	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.789	0.884	27.679	9.894	9.894	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.026	-0.001	21.401	0.154	0.154	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.042	-0.007	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.947	0.984	24.322	9.635	9.635	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.023	0.002	25.127	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.010	-0.017	25.813	-0.066	-0.066	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.082	0.032	23.547	-0.103	-0.103	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.008	-0.004	25.284	-0.184	-0.184	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.037	-0.018	28.082	-0.039	-0.039	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.737	0.866	21.211	10.805	10.805	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.072	0.061	25.203	0.157	0.157	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.026	-0.015	24.891	-0.319	-0.319	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.034	0.005	19.020	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.930	0.955	23.141	11.511	11.511	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.824	-0.908	25.960	-9.682	-9.682	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.040	-0.018	21.885	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.056	-0.041	21.124	-0.130	-0.130	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.943	-0.960	24.854	-9.842	-9.842	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.065	-0.033	26.971	0.100	0.100	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.059	0.019	28.449	-0.332	-0.332	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.011	-0.024	21.110	-0.230	-0.230	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.003	0.007	22.491	-0.449	-0.449	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.031	-0.014	24.558	-0.204	-0.204	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.063	-0.024	26.845	0.019	0.019	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.107	-0.065	22.266	-0.089	-0.089	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.923	-0.964	20.776	-15.365	-15.365	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:501:WPH)