FMO DATABASE

FMODB ID: XR58P

Calculation Name: 3H0Y-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 2-chloro-n-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide

ligand 3-letter code: 48B

PDB ID: 3H0Y

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3768228.565859
FMO2-HF: Nuclear repulsion	3661835.93146
FMO2-HF: Total energy	-106392.634399
FMO2-MP2: Total energy	-106706.44286

3D Structure

Snapshot

Ligand structure

48B

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.
-94.610	-59.923	61.697	-26.470	-69.919	0.027

Interactive mode: IFIE and PIEDA for fragment #261(A:1:48B)

Summations of interaction energy for fragment #261(A:1:48B)

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.
-94.61	-59.923	61.697	-26.47	-69.919	-0.027

Interaction energy analysis for fragmet #261(A:1:48B)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.018

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	0.778	0.886	14.791	-0.421	-0.421	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.100	0.050	17.461	-0.018	-0.018	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.017	0.002	14.343	0.033	0.033	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.937	-0.965	16.495	0.465	0.465	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.755	-0.877	16.198	0.441	0.441	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.077	-0.032	11.774	0.008	0.008	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.879	-0.912	14.247	0.582	0.582	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.015	-0.012	11.061	0.113	0.113	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.028	0.013	10.652	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.939	0.967	2.479	-5.781	-4.159	0.329	-0.723	-1.228	0.007
11	A	138	PRO	0	-0.002	-0.025	7.042	0.370	0.370	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.051	-0.016	2.520	-6.068	-1.326	4.908	-2.082	-7.569	0.025
13	A	140	GLY	0	0.040	0.017	2.593	-5.054	-1.193	2.237	-2.288	-3.809	-0.006
14	A	141	LYS	1	0.912	0.964	3.291	-1.673	-1.938	0.048	0.807	-0.591	0.001
15	A	142	GLY	0	0.058	0.034	5.810	-0.301	-0.301	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.940	0.969	6.802	-0.740	-0.740	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.022	-0.005	9.308	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.027	0.021	10.149	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.044	-0.025	7.126	0.509	0.509	0.000	0.000	0.000	0.000
20	A	147	VAL	0	-0.011	0.010	2.459	-4.657	-1.764	4.553	-1.758	-5.688	0.017
21	A	148	TYR	0	0.011	0.005	4.792	0.444	0.688	-0.001	-0.008	-0.235	0.000
22	A	149	LEU	0	0.040	0.023	5.480	0.123	0.123	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.020	-0.001	7.446	-0.265	-0.265	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.845	0.918	9.274	-0.598	-0.598	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.816	-0.891	11.953	0.421	0.421	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.876	0.922	13.837	-0.604	-0.604	0.000	0.000	0.000	0.000
27	A	154	GLN	0	0.030	0.026	17.358	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.058	-0.047	15.448	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.921	0.953	15.632	-0.277	-0.277	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.011	0.019	8.790	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.007	-0.009	7.721	0.114	0.114	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.036	-0.021	5.896	-0.164	-0.164	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.005	-0.005	2.483	-0.348	0.265	2.080	-0.942	-1.751	0.004
34	A	161	LEU	0	0.031	0.018	4.379	-0.682	-0.503	0.000	-0.025	-0.154	0.000
35	A	162	LYS	1	0.963	0.986	4.208	-1.670	-1.279	-0.001	-0.025	-0.365	0.000
36	A	163	VAL	0	-0.025	-0.008	6.575	-0.518	-0.518	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.004	-0.006	8.841	0.144	0.144	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.034	0.013	11.783	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.985	1.000	15.460	-0.455	-0.455	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.060	0.037	17.866	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	168	GLN	0	0.006	-0.010	14.636	0.046	0.046	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.004	-0.001	12.807	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.893	-0.948	16.919	0.276	0.276	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.877	0.938	20.370	-0.243	-0.243	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.058	-0.029	16.883	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.024	0.031	18.851	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.040	-0.028	14.695	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.904	-0.957	16.233	0.419	0.419	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.009	-0.004	17.170	0.028	0.028	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.001	-0.004	13.908	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.037	0.026	10.508	0.005	0.005	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.956	0.973	14.169	-0.271	-0.271	0.000	0.000	0.000	0.000
53	A	180	ARG	1	1.005	1.013	16.418	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.891	-0.945	11.907	0.275	0.275	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.037	-0.024	11.057	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.970	-0.995	13.013	0.178	0.178	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.018	-0.009	15.143	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.048	0.006	9.337	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.082	-0.014	12.638	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.059	-0.041	13.954	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.058	-0.014	13.070	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.833	0.905	13.234	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.102	0.039	13.157	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.022	0.019	12.259	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.009	-0.006	11.613	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.030	-0.007	10.344	0.026	0.026	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.017	0.007	2.766	-1.424	-0.015	0.503	-0.490	-1.422	0.003
68	A	195	ARG	1	0.943	0.967	7.031	0.020	0.020	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.005	-0.003	6.685	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.049	-0.030	7.090	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.017	0.004	10.511	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.008	-0.003	10.690	0.093	0.093	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.004	-0.006	12.731	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.037	-0.019	14.500	0.053	0.053	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.740	-0.853	16.977	0.635	0.635	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.004	-0.008	19.726	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.014	-0.009	19.984	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.913	0.968	14.769	-0.762	-0.762	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.004	-0.007	12.823	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.047	-0.034	10.716	0.217	0.217	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.003	-0.004	7.014	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.007	0.015	7.089	0.340	0.340	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.004	-0.016	3.134	-1.411	-0.149	0.086	-0.421	-0.927	0.002
84	A	211	GLU	-1	-0.761	-0.868	4.716	-0.521	-0.218	-0.001	-0.076	-0.226	0.000
85	A	212	TYR	0	-0.039	-0.024	2.379	-11.033	-5.566	2.455	-2.998	-4.925	-0.013
86	A	213	ALA	0	0.050	0.033	2.233	-6.360	-5.050	4.902	-2.232	-3.981	0.022
87	A	214	PRO	0	-0.007	-0.008	1.719	-21.307	-24.421	14.353	-6.348	-4.891	-0.074
88	A	215	LEU	0	-0.006	-0.007	3.194	-2.471	-0.966	0.110	-0.664	-0.951	-0.006
89	A	216	GLY	0	-0.043	-0.004	2.665	-0.105	1.053	6.023	-3.222	-3.959	0.006
90	A	217	THR	0	0.016	-0.009	2.522	-2.288	-4.266	7.156	2.177	-7.356	0.000
91	A	218	VAL	0	0.097	0.041	5.278	-0.925	-0.664	0.000	-0.024	-0.237	0.000
92	A	219	TYR	0	0.012	0.018	2.401	-3.272	-1.420	3.427	-0.931	-4.347	-0.008
93	A	220	ARG	1	0.907	0.958	3.990	-1.323	-0.636	0.020	-0.091	-0.616	0.000
94	A	221	GLU	-1	-0.826	-0.903	5.359	-0.738	-0.599	-0.001	-0.005	-0.134	0.000
95	A	222	LEU	0	0.049	0.024	8.747	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.036	-0.018	4.845	0.015	0.015	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.813	0.910	6.274	0.560	0.560	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.019	0.006	10.633	0.016	0.016	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.077	-0.006	12.104	0.023	0.023	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.943	0.961	13.491	0.306	0.306	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.032	-0.015	11.443	0.015	0.015	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.859	-0.927	16.957	-0.240	-0.240	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.786	-0.896	20.296	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.064	0.042	22.606	0.000	0.000	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.908	0.988	14.642	0.266	0.266	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.038	-0.029	18.070	0.006	0.006	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.016	-0.007	19.105	0.013	0.013	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.059	0.027	17.137	0.013	0.013	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.075	-0.071	12.790	0.004	0.004	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.027	-0.013	16.547	0.019	0.019	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.022	0.001	18.488	0.014	0.014	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.878	-0.943	14.369	-0.157	-0.157	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.017	-0.016	12.404	0.014	0.014	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.003	0.005	16.043	0.009	0.009	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.026	0.002	18.916	0.017	0.017	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.025	-0.002	14.819	0.010	0.010	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.042	0.008	14.955	0.012	0.012	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.005	0.003	17.854	0.008	0.008	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.010	0.001	16.358	0.013	0.013	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.028	-0.008	15.343	0.011	0.011	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.051	0.028	18.978	0.009	0.009	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.108	-0.057	21.992	0.007	0.007	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.899	0.947	19.225	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.849	0.930	22.194	0.011	0.011	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.036	-0.006	16.363	0.011	0.011	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.014	0.004	17.979	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	254	HIS	0	0.016	0.000	11.323	0.019	0.019	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.879	0.949	13.774	0.024	0.024	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.824	-0.951	11.010	-0.275	-0.275	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.020	0.032	10.233	0.047	0.047	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.886	0.956	6.490	0.380	0.380	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.093	0.047	7.445	0.328	0.328	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.938	-0.988	2.799	-4.849	-2.608	1.615	-1.000	-2.856	0.003
134	A	261	ASN	0	-0.101	-0.047	2.548	-2.088	1.454	1.852	-1.613	-3.781	-0.017
135	A	262	LEU	0	0.037	0.037	4.327	-0.594	-0.424	-0.001	-0.017	-0.152	0.000
136	A	263	LEU	0	-0.029	-0.028	2.706	-4.343	-0.479	5.043	-1.432	-7.475	0.007
137	A	264	LEU	0	0.034	0.036	5.206	-0.347	-0.347	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.013	-0.010	5.249	-1.160	-1.160	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.085	-0.053	7.407	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	267	ALA	0	0.002	0.010	9.033	0.029	0.029	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.034	-0.015	10.016	0.066	0.066	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.849	-0.914	10.347	-0.375	-0.375	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.048	0.033	9.507	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.753	0.867	7.291	0.217	0.217	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.030	0.014	7.850	0.141	0.141	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.002	-0.004	3.915	-0.445	-0.116	0.002	-0.039	-0.293	0.000
147	A	274	ASP	-1	-0.950	-0.975	5.805	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	275	PHE	0	-0.017	-0.016	6.679	0.050	0.050	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.057	0.042	10.157	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.072	-0.056	13.769	0.017	0.017	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.015	-0.003	16.802	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.059	-0.010	20.359	0.010	0.010	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.013	0.018	23.346	0.001	0.001	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.009	-0.002	25.517	0.008	0.008	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.030	0.028	27.184	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.030	-0.028	28.324	0.005	0.005	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.029	0.012	30.442	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.911	0.941	26.724	0.074	0.074	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.999	1.024	19.164	0.089	0.089	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.028	0.016	22.007	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.030	0.000	18.612	0.026	0.026	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.014	0.023	18.087	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.090	-0.057	13.889	0.049	0.049	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.008	0.016	11.582	0.005	0.005	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.020	-0.005	8.239	0.092	0.092	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.027	-0.004	11.227	0.115	0.115	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.875	-0.930	11.150	-0.857	-0.857	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.099	-0.106	8.683	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.024	-0.006	13.682	0.086	0.086	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.004	0.006	16.393	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.063	0.007	19.978	0.005	0.005	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.762	-0.867	22.937	-0.122	-0.122	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.060	-0.013	17.874	0.013	0.013	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.016	-0.011	18.686	0.013	0.013	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.829	-0.895	21.393	-0.146	-0.146	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.101	-0.036	24.242	0.012	0.012	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.877	0.938	25.809	0.126	0.126	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.028	-0.008	26.236	0.006	0.006	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.014	-0.013	21.230	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.891	-0.956	23.502	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.834	-0.936	22.118	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.850	0.916	21.804	0.074	0.074	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.012	0.003	18.268	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.768	-0.893	17.328	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.049	-0.024	18.652	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.021	0.017	18.087	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.006	-0.007	14.974	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.029	0.013	16.301	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.018	0.007	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.031	-0.021	14.218	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.011	0.001	11.609	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.036	0.004	15.359	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.012	-0.037	16.993	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.800	-0.857	10.164	-0.941	-0.941	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.026	-0.022	12.144	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.028	0.028	15.531	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.092	-0.059	16.687	0.003	0.003	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.001	-0.002	13.376	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.901	0.962	12.135	0.494	0.494	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.040	0.028	11.406	0.156	0.156	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.025	0.005	14.305	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.053	-0.045	16.523	0.039	0.039	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.877	-0.932	11.504	-1.161	-1.161	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.035	-0.029	14.732	0.095	0.095	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.029	-0.009	14.747	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.006	-0.009	16.277	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.042	0.020	15.240	0.009	0.009	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.028	-0.002	17.060	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.852	-0.937	19.925	-0.284	-0.284	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.033	0.018	14.998	0.011	0.011	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.029	-0.012	18.167	0.031	0.031	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.899	0.954	20.285	0.272	0.272	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.940	0.991	18.964	0.437	0.437	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.029	0.026	16.623	0.020	0.020	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.099	-0.065	21.094	0.027	0.027	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.831	0.910	24.402	0.246	0.246	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.026	-0.008	23.598	0.010	0.010	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.927	-0.951	23.723	-0.261	-0.261	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.020	-0.019	21.405	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.002	0.003	22.862	0.024	0.024	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.029	0.032	22.674	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.015	0.010	20.802	0.013	0.013	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.874	-0.949	24.018	-0.217	-0.217	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.069	-0.032	19.853	0.011	0.011	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.030	0.004	22.336	0.004	0.004	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.040	0.009	25.005	0.011	0.011	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.909	-0.964	27.883	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.019	0.010	29.844	0.002	0.002	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.070	0.033	24.147	0.003	0.003	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.862	0.923	25.627	0.215	0.215	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.835	-0.898	27.167	-0.136	-0.136	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.005	0.009	23.428	0.005	0.005	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.007	-0.012	21.633	0.001	0.001	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.039	-0.037	24.147	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.873	0.942	26.782	0.128	0.128	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.015	0.013	21.405	0.010	0.010	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.030	-0.005	19.876	0.007	0.007	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.938	0.979	23.943	0.132	0.132	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.019	0.000	26.131	0.013	0.013	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.016	-0.020	27.352	0.008	0.008	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.109	0.042	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.002	-0.003	27.568	0.004	0.004	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.084	-0.043	30.497	0.000	0.000	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.732	0.880	23.317	0.132	0.132	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.090	0.064	26.234	0.009	0.009	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.063	-0.032	26.540	0.004	0.004	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.063	0.021	20.706	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.947	0.968	24.501	0.055	0.055	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.831	-0.924	27.430	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.030	-0.009	22.328	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.031	-0.021	22.553	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.947	-0.963	25.927	-0.076	-0.076	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.090	-0.042	27.442	0.000	0.000	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.025	0.009	29.071	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.017	-0.015	22.414	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.021	0.029	22.881	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.004	-0.011	26.366	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.054	-0.024	28.595	0.001	0.001	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.112	-0.078	25.495	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.896	-0.923	22.443	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:48B)