FMO DATABASE

FMODB ID: P7JKX

Calculation Name: 2NP8-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: n-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

ligand 3-letter code: CC3

PDB ID: 2NP8

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	-3827647.438259
FMO2-HF: Nuclear repulsion	3721665.120096
FMO2-HF: Total energy	-105982.318163
FMO2-MP2: Total energy	-106296.393719

3D Structure

Snapshot

Ligand structure

CC3

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.
-139.632	-127.456	87.605	-30.213	-69.574	-0.024

Interactive mode: IFIE and PIEDA for fragment #261(A:394:CC3)

Summations of interaction energy for fragment #261(A:394:CC3)

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.
-139.632	-127.456	87.605	-30.213	-69.574	0.024

Interaction energy analysis for fragmet #261(A:394:CC3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.016

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	0.789	0.886	15.259	0.463	0.463	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.097	0.045	17.663	0.050	0.050	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.036	-0.001	14.394	-0.058	-0.058	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.942	-0.957	16.834	0.038	0.038	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.770	-0.882	16.522	-0.315	-0.315	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.055	-0.029	11.860	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.883	-0.910	14.770	0.090	0.090	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.020	-0.011	11.924	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.033	0.012	11.331	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.923	0.959	2.334	-22.001	-17.588	1.221	-2.464	-3.170	0.036
11	A	138	PRO	0	0.021	-0.008	8.060	0.146	0.146	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.072	-0.022	2.469	-4.390	0.430	3.370	-1.745	-6.446	0.022
13	A	140	GLY	0	-0.007	-0.011	2.536	-2.798	-0.249	2.305	-2.184	-2.671	0.012
14	A	141	LYS	1	0.942	0.949	3.572	-6.494	-6.617	0.000	0.809	-0.686	0.001
15	A	142	GLY	0	-0.034	0.004	2.447	-0.530	-1.288	5.435	-2.363	-2.315	0.019
16	A	143	LYS	1	0.876	0.976	1.957	-11.706	-14.710	4.757	1.481	-3.234	0.040
17	A	144	PHE	0	0.092	0.035	5.912	-0.577	-0.577	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.055	0.025	5.808	-0.936	-0.936	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.067	-0.038	4.335	1.865	2.037	-0.001	-0.006	-0.166	0.000
20	A	147	VAL	0	0.008	0.013	2.153	-4.266	-2.645	5.521	-1.534	-5.609	0.016
21	A	148	TYR	0	0.018	0.017	5.115	1.543	1.803	-0.001	-0.009	-0.250	0.000
22	A	149	LEU	0	0.034	0.030	5.927	-0.749	-0.749	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.010	0.002	7.760	0.165	0.165	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.845	0.915	9.601	0.014	0.014	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.755	-0.842	12.316	-0.538	-0.538	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.881	0.932	14.117	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.038	-0.009	17.774	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.063	-0.065	15.575	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.916	0.948	15.703	0.635	0.635	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.015	0.020	8.620	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.010	-0.011	7.629	0.181	0.181	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.023	-0.009	5.876	-0.498	-0.498	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.013	-0.015	3.004	-0.080	1.194	0.944	-0.694	-1.524	0.005
34	A	161	LEU	0	0.017	0.006	4.863	-1.267	-1.083	-0.001	-0.013	-0.170	0.000
35	A	162	LYS	1	0.965	0.978	3.099	-1.624	-0.337	0.038	-0.359	-0.965	0.002
36	A	163	VAL	0	-0.001	0.010	6.320	-0.387	-0.387	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.032	-0.012	7.303	0.774	0.774	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.025	0.001	9.397	-0.417	-0.417	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.902	0.945	12.318	-0.362	-0.362	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.081	0.051	15.361	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.014	-0.018	11.107	0.157	0.157	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.016	-0.008	10.625	0.027	0.027	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.905	-0.945	14.192	0.546	0.546	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.875	0.943	16.906	-0.867	-0.867	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.055	-0.036	14.147	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.031	0.047	16.076	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.067	-0.037	11.972	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.855	-0.944	14.156	0.446	0.446	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.020	-0.012	16.025	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.044	0.009	12.898	-0.138	-0.138	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.022	0.026	10.079	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.942	0.978	12.650	-0.253	-0.253	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.889	0.940	15.495	0.236	0.236	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.853	-0.934	9.082	-1.940	-1.940	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.040	0.016	11.750	-0.319	-0.319	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.895	-0.924	12.863	-0.570	-0.570	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.027	-0.009	13.787	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.054	-0.062	6.056	0.283	0.283	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.066	-0.039	11.444	-0.201	-0.201	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.072	-0.045	12.996	0.027	0.027	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.033	-0.003	13.566	0.067	0.067	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.806	0.880	13.530	1.343	1.343	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.063	0.027	12.911	0.041	0.041	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.037	0.025	11.938	-0.289	-0.289	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.011	-0.014	11.312	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.044	-0.025	9.940	0.180	0.180	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.062	-0.003	2.497	-1.578	-0.545	1.443	-0.520	-1.956	-0.005
68	A	195	ARG	1	0.987	1.006	6.618	2.865	2.865	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.007	0.011	6.412	-1.085	-1.085	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.038	-0.037	7.011	0.405	0.405	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.022	0.006	10.465	0.361	0.361	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.029	-0.007	10.783	-0.187	-0.187	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.008	0.002	12.541	0.064	0.064	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.008	-0.001	14.828	0.126	0.126	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.729	-0.853	17.096	0.565	0.565	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.006	0.008	19.265	0.013	0.013	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.010	0.007	16.449	0.057	0.057	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.872	0.926	12.108	-0.878	-0.878	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.006	0.004	12.283	-0.187	-0.187	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.040	-0.025	10.812	0.380	0.380	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.035	0.000	7.100	-0.101	-0.101	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.023	0.000	7.494	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.016	-0.003	2.826	-1.079	-0.132	0.110	-0.188	-0.868	-0.001
84	A	211	GLU	-1	-0.778	-0.880	4.436	-4.623	-4.077	0.000	-0.251	-0.296	-0.001
85	A	212	TYR	0	-0.019	-0.019	2.029	-16.285	-13.370	8.057	-4.320	-6.653	-0.028
86	A	213	ALA	0	0.050	0.015	1.832	-3.651	-13.742	21.453	-6.028	-5.334	0.029
87	A	214	PRO	0	0.004	-0.005	1.696	-23.497	-29.197	18.598	-6.450	-6.449	-0.081
88	A	215	LEU	0	0.010	0.003	2.243	-19.648	-14.052	2.104	-3.553	-4.147	-0.047
89	A	216	GLY	0	-0.027	0.002	2.619	0.329	2.994	7.902	-4.635	-5.931	0.001
90	A	217	THR	0	0.003	-0.003	3.183	2.298	-1.599	0.424	6.229	-2.757	0.000
91	A	218	VAL	0	0.093	0.038	5.869	-0.147	-0.023	-0.001	-0.006	-0.117	0.000
92	A	219	TYR	0	0.008	0.014	6.809	0.387	0.387	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.934	0.951	3.211	-6.451	-5.414	0.051	-0.195	-0.893	-0.001
94	A	221	GLU	-1	-0.820	-0.895	7.094	-2.024	-2.024	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.027	0.015	8.209	0.000	0.000	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.050	-0.023	9.690	0.544	0.544	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.826	0.917	6.525	-2.544	-2.544	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.006	0.011	10.135	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.071	-0.013	12.840	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.923	0.955	15.395	0.025	0.025	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.048	-0.025	11.275	-0.135	-0.135	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.824	-0.900	16.518	-0.719	-0.719	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.769	-0.872	18.815	-0.414	-0.414	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.029	0.030	19.546	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.867	0.950	9.909	1.527	1.527	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.046	-0.029	16.400	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.008	0.006	18.193	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.040	0.003	16.870	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.023	-0.017	10.445	0.016	0.016	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.030	-0.029	16.532	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.022	-0.001	19.370	0.047	0.047	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.859	-0.940	14.729	-2.115	-2.115	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.012	-0.016	14.420	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.015	0.010	16.563	0.048	0.048	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.019	-0.001	18.193	0.133	0.133	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.001	0.003	14.328	0.040	0.040	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.021	-0.002	15.856	0.041	0.041	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.026	0.019	18.116	0.123	0.123	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.005	0.004	16.118	0.047	0.047	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.032	0.002	15.703	0.035	0.035	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.028	-0.037	18.389	0.075	0.075	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.107	-0.066	21.784	0.061	0.061	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.882	0.944	19.558	0.819	0.819	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.912	0.951	21.832	0.344	0.344	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.021	0.008	16.405	0.059	0.059	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.037	0.008	18.732	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	254	HIS	0	0.003	-0.001	10.375	0.221	0.221	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.723	0.835	14.517	0.181	0.181	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.814	-0.907	10.011	1.318	1.318	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.007	0.003	10.521	0.099	0.099	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.874	0.930	7.743	-1.637	-1.637	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.075	0.049	9.955	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.912	-0.972	5.052	1.532	1.662	-0.001	-0.005	-0.124	0.000
134	A	261	ASN	0	-0.104	-0.041	5.251	1.405	1.591	-0.001	-0.007	-0.178	0.000
135	A	262	LEU	0	-0.030	0.000	7.094	-0.982	-0.982	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.021	-0.023	2.416	-3.610	-0.143	3.879	-1.167	-6.179	0.005
137	A	264	LEU	0	0.023	0.026	5.540	0.590	0.590	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.003	-0.008	5.328	-2.719	-2.719	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.062	-0.042	7.322	0.005	0.005	0.000	0.000	0.000	0.000
140	A	267	ALA	0	0.003	0.010	8.979	0.086	0.086	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.026	-0.010	8.916	0.409	0.409	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.818	-0.907	9.945	-3.655	-3.655	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.006	0.013	9.675	-0.703	-0.703	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.782	0.892	6.805	4.211	4.211	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.021	0.017	8.418	-0.071	-0.071	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.020	-0.011	4.165	-0.931	-0.623	0.000	-0.029	-0.279	0.000
147	A	274	ASP	-1	-0.844	-0.919	5.216	-1.814	-1.599	-0.001	-0.007	-0.207	0.000
148	A	275	PHE	0	0.014	0.001	7.571	0.445	0.445	0.000	0.000	0.000	0.000
149	A	276	GLY	0	-0.002	0.035	7.892	0.234	0.234	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.047	-0.043	6.585	-0.190	-0.190	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.013	-0.048	11.212	0.058	0.058	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.048	-0.029	14.183	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.054	0.012	12.958	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.022	0.005	18.269	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.030	-0.009	22.087	0.031	0.031	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.056	0.025	24.409	0.018	0.018	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.031	-0.013	21.566	0.012	0.012	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.946	0.949	24.098	-0.143	-0.143	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.939	0.971	15.204	-0.562	-0.562	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.119	0.061	18.735	0.001	0.001	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.080	-0.033	14.628	0.004	0.004	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.031	0.027	13.981	0.135	0.135	0.000	0.000	0.000	0.000
163	A	290	CYS	0	0.014	0.005	9.343	0.161	0.161	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.032	-0.002	9.570	0.104	0.104	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.001	-0.017	10.487	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.024	-0.019	13.407	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.809	-0.911	15.111	0.706	0.706	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.074	-0.093	12.645	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.046	-0.020	15.218	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.019	0.019	18.356	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.049	0.008	21.992	0.041	0.041	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.777	-0.867	24.127	0.069	0.069	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.063	-0.015	17.043	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.017	-0.010	20.610	0.044	0.044	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.819	-0.876	23.075	0.195	0.195	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.011	0.010	25.135	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.835	0.915	26.257	-0.133	-0.133	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.028	-0.011	26.050	0.022	0.022	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.009	0.011	20.452	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.801	-0.908	24.068	-0.128	-0.128	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.848	-0.944	22.283	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.824	0.915	22.512	0.192	0.192	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.017	0.011	18.388	0.031	0.031	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.707	-0.860	17.511	-0.305	-0.305	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.018	-0.008	19.434	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.027	0.026	19.835	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.004	-0.014	16.387	0.052	0.052	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.012	0.005	18.054	0.007	0.007	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.027	0.008	19.870	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.033	-0.016	17.368	0.007	0.007	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.014	0.004	13.742	0.040	0.040	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.047	0.006	17.799	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.008	-0.030	20.741	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.793	-0.868	14.828	0.593	0.593	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.018	-0.015	13.789	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.035	0.034	17.776	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.057	-0.036	20.625	0.019	0.019	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.006	-0.001	17.905	0.029	0.029	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.925	0.968	17.896	-0.291	-0.291	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.037	0.021	16.262	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.017	-0.007	19.003	0.027	0.027	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.042	-0.044	21.090	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.915	-0.937	18.137	0.770	0.770	0.000	0.000	0.000	0.000
204	A	331	ALA	0	0.006	-0.008	20.383	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.051	-0.010	20.565	0.028	0.028	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.006	0.012	21.733	0.053	0.053	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.045	0.024	18.481	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.064	-0.002	21.179	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.897	-0.958	24.484	0.435	0.435	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.063	0.033	19.352	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.034	-0.015	22.691	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.922	0.952	23.883	-0.379	-0.379	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.881	0.952	24.494	-0.387	-0.387	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.029	0.023	20.128	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.073	-0.040	24.610	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.883	0.932	27.519	-0.264	-0.264	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.016	-0.001	27.036	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.983	-0.980	27.935	0.218	0.218	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.001	-0.004	26.021	0.041	0.041	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.014	0.011	27.884	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.030	0.027	27.065	0.019	0.019	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.019	0.018	26.136	0.005	0.005	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.867	-0.954	29.279	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.073	-0.032	23.600	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.060	-0.012	25.483	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.053	0.004	27.296	0.024	0.024	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.855	-0.954	29.501	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.011	0.000	30.245	0.003	0.003	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.060	0.029	25.984	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.894	0.932	27.614	0.070	0.070	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.816	-0.857	30.179	-0.196	-0.196	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.033	0.015	25.031	0.012	0.012	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.006	0.004	24.490	0.016	0.016	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.023	-0.029	26.863	0.041	0.041	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.765	0.870	29.744	0.230	0.230	0.000	0.000	0.000	0.000
236	A	363	LEU	0	0.002	-0.002	23.766	0.007	0.007	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.039	-0.010	22.555	0.021	0.021	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.942	0.986	26.357	0.105	0.105	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.038	0.011	28.008	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.001	-0.006	29.068	0.008	0.008	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.096	0.036	26.879	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.028	-0.018	28.567	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.059	-0.030	31.595	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.702	0.834	24.501	0.019	0.019	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.075	0.065	27.776	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.092	-0.042	27.805	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.036	-0.003	21.651	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.954	0.964	24.994	0.464	0.464	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.797	-0.891	27.865	-0.302	-0.302	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.049	-0.027	23.976	0.006	0.006	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.038	-0.029	22.248	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.922	-0.942	26.252	-0.468	-0.468	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.062	-0.028	28.590	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.022	-0.001	29.369	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.036	-0.043	22.395	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.003	0.015	23.802	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.014	-0.005	25.413	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.029	27.370	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.095	-0.063	23.154	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.884	-0.908	21.515	-1.055	-1.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:394:CC3)