FMO DATABASE

FMODB ID: X6NZX

Calculation Name: 3UOL-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: n~4~-(2-chlorophenyl)-n~2~-[4-(1h-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

ligand 3-letter code: 0C7

PDB ID: 3UOL

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	-3765354.256987
FMO2-HF: Nuclear repulsion	3659279.562526
FMO2-HF: Total energy	-106074.694461
FMO2-MP2: Total energy	-106388.379041

3D Structure

Snapshot

Ligand structure

0C7

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.
-106.597	-66.088	51.892	-25.280	-67.125	0.012

Interactive mode: IFIE and PIEDA for fragment #261(A:2:0C7)

Summations of interaction energy for fragment #261(A:2:0C7)

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.
-106.597	-66.088	51.892	-25.28	-67.125	-0.012

Interaction energy analysis for fragmet #261(A:2:0C7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.009

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	0.814	0.900	15.106	0.049	0.049	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.096	0.041	17.576	-0.028	-0.028	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.026	0.018	14.606	0.020	0.020	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.880	-0.941	16.633	0.554	0.554	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.865	-0.935	16.726	0.155	0.155	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.061	-0.036	11.910	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.971	-0.968	14.759	0.913	0.913	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.033	-0.024	11.277	0.091	0.091	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.034	0.020	10.655	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.942	0.961	2.275	-22.022	-19.829	2.708	-1.857	-3.044	0.030
11	A	138	PRO	0	-0.018	-0.020	6.838	0.075	0.075	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.035	-0.021	2.516	-5.059	0.553	2.794	-1.895	-6.511	0.021
13	A	140	GLY	0	0.038	0.002	2.539	-6.087	-2.795	2.351	-2.227	-3.416	-0.013
14	A	141	LYS	1	0.882	0.944	3.199	-1.905	-2.298	0.062	0.777	-0.446	0.001
15	A	142	GLY	0	0.066	0.037	6.617	-0.363	-0.363	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.922	0.965	8.496	0.040	0.040	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.037	0.018	10.891	0.063	0.063	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.012	0.033	10.710	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.044	-0.042	7.002	0.053	0.053	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.057	0.041	2.704	-4.174	-1.118	1.242	-0.962	-3.336	0.012
21	A	148	TYR	0	0.022	0.015	4.832	0.959	1.129	-0.001	-0.008	-0.161	0.000
22	A	149	LEU	0	0.000	0.023	5.475	-0.263	-0.263	0.000	0.000	0.000	0.000
23	A	150	ALA	0	0.027	0.009	7.633	-0.236	-0.236	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.920	0.963	9.654	-0.919	-0.919	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.832	-0.909	12.037	0.162	0.162	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.907	0.938	14.288	-0.554	-0.554	0.000	0.000	0.000	0.000
27	A	154	GLN	0	0.014	0.028	17.846	0.038	0.038	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.072	-0.047	15.929	0.005	0.005	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.960	0.982	16.246	-0.296	-0.296	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.011	0.023	9.674	0.073	0.073	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.008	-0.015	7.702	0.128	0.128	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.038	-0.021	6.408	-0.371	-0.371	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.003	-0.009	2.908	0.023	1.154	0.447	-0.497	-1.081	0.003
34	A	161	LEU	0	0.010	0.004	4.949	-1.232	-1.097	-0.001	-0.006	-0.128	0.000
35	A	162	LYS	1	0.881	0.985	3.744	2.365	2.828	0.001	-0.057	-0.407	0.000
36	A	163	VAL	0	-0.017	-0.013	6.849	-0.239	-0.239	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.008	-0.002	8.722	0.124	0.124	0.000	0.000	0.000	0.000
38	A	165	PHE	0	-0.006	-0.037	11.779	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.987	0.975	15.198	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.053	0.041	17.233	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.094	-0.066	15.447	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.050	0.006	13.152	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.825	-0.888	17.253	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.958	0.987	20.978	-0.155	-0.155	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.068	-0.026	17.542	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.035	-0.019	19.460	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.020	-0.014	15.661	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.803	-0.935	17.939	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.011	-0.010	18.338	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.029	0.034	17.399	0.015	0.015	0.000	0.000	0.000	0.000
51	A	178	LEU	0	-0.023	-0.013	12.379	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.896	0.956	15.568	0.072	0.072	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.970	1.006	17.242	0.354	0.354	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.927	-0.976	13.426	-0.817	-0.817	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.055	0.011	12.382	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.898	-0.954	13.788	-0.542	-0.542	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.041	-0.028	14.119	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.015	-0.001	9.180	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.044	0.011	11.742	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.066	-0.041	13.516	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.073	-0.022	12.661	0.053	0.053	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.905	0.951	12.512	0.637	0.637	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.052	0.012	12.486	0.042	0.042	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.028	0.032	11.647	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.021	-0.020	11.092	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.066	0.001	9.702	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.053	-0.009	2.118	-1.147	-0.923	2.518	-0.637	-2.106	-0.003
68	A	195	ARG	1	0.999	1.002	6.425	1.211	1.211	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.019	-0.011	6.506	-0.549	-0.549	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.059	-0.022	7.404	0.250	0.250	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.051	0.011	10.266	0.177	0.177	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.030	-0.014	11.017	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.012	0.006	13.149	0.042	0.042	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.010	-0.020	14.764	0.010	0.010	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.732	-0.855	17.195	0.298	0.298	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.072	-0.043	19.952	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.029	-0.040	19.498	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.960	1.003	14.877	-0.669	-0.669	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.047	-0.035	12.764	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.014	-0.002	11.091	0.145	0.145	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.011	0.006	7.257	-0.116	-0.116	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.043	0.001	7.707	0.114	0.114	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.024	-0.012	2.867	-0.994	-0.164	0.115	-0.165	-0.780	-0.001
84	A	211	GLU	-1	-0.805	-0.920	4.515	-1.598	-1.321	-0.001	-0.051	-0.225	0.000
85	A	212	TYR	0	-0.029	-0.015	2.514	-11.480	-5.739	1.783	-2.669	-4.855	-0.013
86	A	213	ALA	0	0.030	0.019	2.305	-5.865	-4.191	4.465	-2.137	-4.002	0.025
87	A	214	PRO	0	0.000	-0.014	1.866	-19.364	-20.664	12.611	-5.617	-5.695	-0.075
88	A	215	LEU	0	0.021	0.021	3.579	-1.137	0.075	0.044	-0.420	-0.836	-0.003
89	A	216	GLY	0	-0.073	-0.011	2.820	0.417	2.907	3.018	-1.960	-3.548	0.006
90	A	217	THR	0	0.046	0.009	2.711	-2.570	-2.306	1.627	1.524	-3.415	0.003
91	A	218	VAL	0	0.087	0.048	5.705	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.031	0.020	6.036	0.023	0.023	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.906	0.945	3.099	1.676	2.273	0.017	-0.098	-0.516	0.000
94	A	221	GLU	-1	-0.818	-0.858	6.472	-0.929	-0.929	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.043	0.022	8.598	0.047	0.047	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.012	-0.013	7.755	-0.213	-0.213	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.810	0.911	5.363	2.123	2.123	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.018	0.008	10.274	0.114	0.114	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.063	0.001	13.170	0.084	0.084	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.934	0.955	15.092	0.348	0.348	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.036	-0.009	12.308	0.001	0.001	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.838	-0.907	17.656	-0.395	-0.395	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.758	-0.896	20.606	-0.367	-0.367	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.065	0.044	21.658	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.961	1.056	14.105	0.604	0.604	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.037	-0.021	17.768	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.070	0.062	18.650	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.029	0.001	18.060	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.113	-0.142	12.415	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.047	-0.036	15.831	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	238	THR	0	-0.017	-0.073	17.942	0.006	0.006	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.872	-0.926	14.758	-0.910	-0.910	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.010	-0.004	11.586	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.042	0.023	15.043	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.004	0.008	17.902	0.058	0.058	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.028	-0.010	13.517	0.007	0.007	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.046	0.005	14.169	0.014	0.014	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.017	0.006	16.812	0.057	0.057	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.003	0.016	15.732	0.026	0.026	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.020	0.010	14.885	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.033	0.018	17.660	0.056	0.056	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.102	-0.053	20.696	0.040	0.040	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.891	0.933	18.760	0.551	0.551	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.876	0.930	21.103	0.364	0.364	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.038	-0.010	15.315	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.006	0.002	17.795	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.039	-0.030	14.867	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.852	0.924	11.198	0.923	0.923	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.883	-0.951	8.832	-0.896	-0.896	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.060	-0.040	8.771	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.914	0.975	8.326	1.310	1.310	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.092	0.053	7.498	-0.287	-0.287	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.893	-0.980	4.277	-2.057	-1.895	-0.001	-0.036	-0.126	0.000
134	A	261	ASN	0	-0.129	-0.057	2.510	-6.487	-4.183	0.838	-1.124	-2.018	-0.017
135	A	262	LEU	0	0.054	0.039	4.690	0.082	0.287	0.001	0.003	-0.209	0.000
136	A	263	LEU	0	-0.043	-0.032	2.777	-4.627	-1.396	7.004	-1.590	-8.645	0.008
137	A	264	LEU	0	0.022	0.016	5.514	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.047	-0.035	5.546	-1.101	-1.101	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.064	-0.038	7.186	0.093	0.093	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.006	-0.002	9.230	0.025	0.025	0.000	0.000	0.000	0.000
141	A	268	GLY	0	0.029	-0.005	11.137	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.860	-0.900	9.966	-1.320	-1.320	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.050	0.038	9.659	-0.183	-0.183	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.841	0.907	6.830	1.681	1.681	0.000	0.000	0.000	0.000
145	A	272	ILE	0	-0.002	-0.005	7.170	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.050	-0.027	3.078	-1.008	-0.493	1.089	-0.419	-1.185	-0.002
147	A	274	ASP	-1	-0.747	-0.843	4.990	-1.524	-1.395	-0.001	-0.009	-0.119	0.000
148	A	275	PHE	0	-0.018	-0.030	5.652	-0.376	-0.244	-0.001	0.000	-0.132	0.000
149	A	276	GLY	0	-0.019	-0.027	6.669	0.253	0.253	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.015	-0.026	7.640	0.297	0.297	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.037	-0.010	5.622	0.251	0.251	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.024	-0.011	2.639	-2.598	-1.378	5.108	-1.415	-4.913	0.012
153	A	280	HIS	0	0.031	0.019	3.109	-3.796	-1.813	0.894	-0.833	-2.044	-0.004
154	A	281	ALA	0	0.049	0.030	2.378	-1.503	1.040	1.146	-0.888	-2.801	-0.002
155	A	282	PRO	0	-0.054	-0.022	3.664	-1.317	-0.900	0.015	-0.007	-0.425	0.000
156	A	283	SER	0	-0.021	-0.025	5.896	-0.238	-0.238	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.004	0.007	8.049	0.152	0.152	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.961	0.964	11.246	0.023	0.023	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.974	0.986	13.364	0.278	0.278	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.083	0.028	11.315	0.019	0.019	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.099	-0.004	10.809	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.017	-0.018	11.455	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.009	0.003	14.232	0.026	0.026	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.098	0.057	12.401	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.085	-0.046	12.283	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.062	0.002	13.536	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.865	-0.918	15.079	-0.472	-0.472	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.087	-0.106	12.100	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.057	-0.019	15.447	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.038	0.023	17.966	0.027	0.027	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.022	-0.003	21.331	0.008	0.008	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.780	-0.881	23.261	-0.354	-0.354	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.014	0.002	18.711	0.002	0.002	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.012	-0.011	20.879	0.011	0.011	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.873	-0.916	22.707	-0.229	-0.229	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.023	0.004	25.039	0.019	0.019	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.797	0.911	26.398	0.280	0.280	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.044	-0.017	25.898	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.004	-0.013	20.124	0.008	0.008	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.828	-0.921	23.756	-0.360	-0.360	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.941	-0.996	21.407	-0.433	-0.433	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.877	0.945	21.601	0.325	0.325	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.003	0.002	17.738	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.742	-0.891	15.971	-0.698	-0.698	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.045	-0.021	17.878	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.013	0.019	18.706	0.029	0.029	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.045	0.010	14.942	0.009	0.009	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.012	0.017	16.275	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.045	0.019	17.749	0.005	0.005	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.031	-0.022	15.747	0.024	0.024	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.005	-0.006	11.646	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.066	0.007	15.391	0.015	0.015	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.031	-0.011	18.482	0.022	0.022	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.803	-0.845	12.986	-0.839	-0.839	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.025	-0.026	12.031	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.014	0.013	16.498	0.024	0.024	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.067	-0.044	19.553	0.038	0.038	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.016	-0.016	16.610	0.027	0.027	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.896	0.936	16.811	0.333	0.333	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.026	0.030	15.566	0.017	0.017	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.012	-0.009	17.667	0.041	0.041	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.028	-0.031	20.123	0.034	0.034	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.890	-0.919	18.476	-0.390	-0.390	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.025	-0.026	20.238	0.035	0.035	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.036	-0.016	21.467	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.015	-0.009	23.200	0.014	0.014	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.088	0.029	17.692	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.016	0.006	22.772	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.874	-0.946	25.829	-0.199	-0.199	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.073	0.051	19.782	0.006	0.006	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.003	-0.004	23.177	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.865	0.943	24.231	0.174	0.174	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.839	0.896	24.608	0.217	0.217	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.057	0.048	20.074	0.003	0.003	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.025	-0.004	24.310	0.005	0.005	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.767	0.846	27.259	0.193	0.193	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.032	-0.012	26.434	0.008	0.008	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.838	-0.864	27.360	-0.195	-0.195	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.006	-0.007	24.163	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.007	-0.002	26.559	0.012	0.012	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.034	0.013	24.823	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.011	0.019	24.708	0.020	0.020	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.873	-0.952	27.900	-0.215	-0.215	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.048	-0.023	23.498	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.030	0.006	24.727	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.067	0.044	27.352	0.020	0.020	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.898	-0.976	28.643	-0.224	-0.224	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.007	0.013	29.988	0.002	0.002	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.069	0.032	24.893	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.837	0.904	25.828	0.242	0.242	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.824	-0.840	27.870	-0.287	-0.287	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.027	0.006	23.295	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.026	0.008	22.137	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.031	-0.018	24.429	0.001	0.001	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.786	0.865	27.568	0.295	0.295	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.016	0.004	21.617	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.057	-0.012	20.780	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.926	0.978	24.714	0.298	0.298	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.016	0.002	26.972	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.005	0.020	28.169	0.000	0.000	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.105	0.042	26.309	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.070	-0.054	27.623	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.018	-0.011	30.175	0.002	0.002	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.714	0.841	23.345	0.372	0.372	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.061	0.032	25.426	0.007	0.007	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.008	0.000	25.726	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.052	0.008	19.928	0.001	0.001	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.929	0.961	23.583	0.346	0.346	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.853	-0.918	26.165	-0.301	-0.301	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.018	0.000	21.371	0.006	0.006	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.042	-0.022	21.308	0.005	0.005	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.923	-0.974	24.793	-0.299	-0.299	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.048	-0.034	26.782	0.009	0.009	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.011	-0.018	28.141	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.070	-0.051	22.144	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.044	-0.015	22.293	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.039	-0.026	25.626	0.000	0.000	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.078	-0.021	28.082	0.004	0.004	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.072	-0.051	25.370	0.014	0.014	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.905	-0.925	22.384	-0.437	-0.437	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:2:0C7)