FMO DATABASE

FMODB ID: PGN1X

Calculation Name: 3UO4-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid

ligand 3-letter code: 0C0

PDB ID: 3UO4

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	0C0=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3796361.5911
FMO2-HF: Nuclear repulsion	3690582.43829
FMO2-HF: Total energy	-105779.15281
FMO2-MP2: Total energy	-106092.937884

3D Structure

Snapshot

Ligand structure

0C0

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.
-312.176	-292.670	102.475	-41.067	-80.911	-0.140

Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C0)

Summations of interaction energy for fragment #261(A:1:0C0)

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.
-312.176	-292.67	102.475	-41.067	-80.911	0.14

Interaction energy analysis for fragmet #261(A:1:0C0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.861 / q_NPA : -0.933

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	0.818	0.897	14.850	-12.650	-12.650	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.110	0.050	17.317	-0.372	-0.372	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.032	0.019	14.402	0.454	0.454	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.932	-0.955	16.721	12.442	12.442	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.815	-0.904	16.413	12.898	12.898	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.067	-0.045	11.688	0.568	0.568	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.877	-0.919	14.506	16.470	16.470	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.042	-0.026	10.668	1.401	1.401	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.033	0.012	10.715	-0.816	-0.816	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.882	0.923	1.939	-117.264	-113.286	10.342	-7.355	-6.965	0.102
11	A	138	PRO	0	-0.001	-0.010	6.959	1.712	1.712	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.038	-0.012	2.199	-2.179	3.376	4.178	-2.457	-7.275	0.027
13	A	140	GLY	0	-0.009	-0.022	2.021	-0.042	-4.646	11.434	-2.382	-4.448	-0.021
14	A	141	LYS	1	0.970	0.963	4.227	-38.050	-37.452	0.006	-0.058	-0.547	0.000
15	A	142	GLY	0	0.018	-0.007	4.239	-0.068	0.409	0.004	-0.109	-0.372	0.001
16	A	143	LYS	1	0.994	1.025	3.827	-19.117	-18.528	0.005	-0.135	-0.459	-0.001
17	A	144	PHE	0	-0.033	-0.016	6.162	-1.013	-1.013	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.021	0.026	8.701	-0.481	-0.481	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.081	-0.016	6.619	1.650	1.650	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.071	0.050	2.514	-8.314	-4.958	4.545	-1.725	-6.176	0.019
21	A	148	TYR	0	-0.014	-0.001	4.518	3.359	3.703	-0.001	-0.022	-0.322	0.000
22	A	149	LEU	0	0.041	0.030	5.076	-0.809	-0.809	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.016	-0.005	7.667	-2.286	-2.286	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.862	0.932	9.685	-17.486	-17.486	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.791	-0.889	12.330	13.716	13.716	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.880	0.938	14.054	-14.536	-14.536	0.000	0.000	0.000	0.000
27	A	154	GLN	0	0.002	0.007	17.675	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.073	-0.044	15.444	0.023	0.023	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.920	0.946	15.946	-13.874	-13.874	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.012	0.014	8.828	0.878	0.878	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.005	-0.007	7.985	0.466	0.466	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.037	-0.019	6.057	-0.500	-0.500	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.010	0.002	2.644	1.847	2.852	0.993	-0.680	-1.318	0.005
34	A	161	LEU	0	0.001	0.002	4.670	-3.847	-3.655	-0.001	-0.011	-0.180	0.000
35	A	162	LYS	1	0.933	0.984	3.873	-15.909	-15.436	0.001	-0.036	-0.437	0.000
36	A	163	VAL	0	-0.012	-0.012	6.525	-2.350	-2.350	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.014	0.004	7.284	0.266	0.266	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.002	-0.038	10.996	-0.703	-0.703	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.934	0.935	13.877	-12.641	-12.641	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.120	0.081	15.709	-0.416	-0.416	0.000	0.000	0.000	0.000
41	A	168	GLN	0	0.022	-0.011	14.629	-0.960	-0.960	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.073	0.029	12.461	0.297	0.297	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.870	-0.954	14.448	10.734	10.734	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.891	0.955	17.940	-10.964	-10.964	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.053	-0.013	15.121	-0.240	-0.240	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.022	0.023	17.188	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.052	-0.044	11.122	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.856	-0.938	13.660	11.000	11.000	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.002	0.006	15.277	0.188	0.188	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.019	0.001	11.148	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.002	0.005	8.948	0.292	0.292	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.921	0.953	10.853	-12.215	-12.215	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.999	1.020	13.154	-10.764	-10.764	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.901	-0.951	5.508	15.011	15.011	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.062	-0.037	10.092	0.141	0.141	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.961	-0.978	11.403	10.530	10.530	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.048	0.020	11.292	0.013	0.013	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.056	-0.041	6.009	-0.372	-0.372	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.038	0.005	10.808	0.458	0.458	0.000	0.000	0.000	0.000
60	A	187	HIS	0	0.013	0.002	13.430	0.284	0.284	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.034	0.005	11.144	-0.340	-0.340	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.786	0.881	13.042	-11.803	-11.803	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.070	0.032	12.956	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.028	0.026	12.080	0.643	0.643	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.027	0.001	11.472	0.202	0.202	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.046	-0.001	8.863	0.196	0.196	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.035	0.001	2.640	-1.094	0.168	0.617	-0.375	-1.504	0.001
68	A	195	ARG	1	0.960	0.977	6.868	-15.825	-15.825	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.033	0.025	6.222	0.898	0.898	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.055	-0.035	7.127	-0.614	-0.614	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.027	0.008	10.329	-0.870	-0.870	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.034	-0.017	10.769	0.739	0.739	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.002	-0.001	12.571	-0.702	-0.702	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.006	-0.005	14.725	0.893	0.893	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.757	-0.878	17.206	13.320	13.320	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.002	-0.021	19.714	0.075	0.075	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.058	-0.021	18.634	0.124	0.124	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.927	0.981	14.394	-15.514	-15.514	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.030	-0.023	12.100	-0.501	-0.501	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.007	-0.007	10.852	1.313	1.313	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.004	-0.013	6.853	-0.993	-0.993	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.009	0.013	7.170	1.717	1.717	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.003	-0.010	2.770	-2.435	-1.364	0.235	-0.215	-1.090	-0.002
84	A	211	GLU	-1	-0.777	-0.893	4.565	20.926	21.359	0.000	-0.108	-0.324	0.000
85	A	212	TYR	0	-0.035	-0.014	2.261	-7.946	-3.257	4.660	-3.448	-5.901	-0.012
86	A	213	ALA	0	0.030	0.014	2.058	-9.904	-11.238	9.115	-3.007	-4.774	0.028
87	A	214	PRO	0	0.001	-0.002	1.674	-9.923	-18.983	22.202	-7.488	-5.654	-0.077
88	A	215	LEU	0	-0.014	-0.005	3.383	5.430	6.661	0.075	-0.427	-0.879	-0.003
89	A	216	GLY	0	-0.012	0.013	2.603	3.598	5.074	5.529	-3.171	-3.834	0.009
90	A	217	THR	0	0.007	-0.007	2.330	-8.969	-9.212	1.081	2.800	-3.638	0.005
91	A	218	VAL	0	0.071	0.028	4.912	1.324	1.546	-0.001	-0.020	-0.201	0.000
92	A	219	TYR	0	0.019	0.013	6.260	0.692	0.692	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.904	0.948	2.012	-108.468	-108.025	10.547	-4.962	-6.028	0.063
94	A	221	GLU	-1	-0.898	-0.950	7.428	31.008	31.008	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.016	0.009	9.646	-2.125	-2.125	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.050	-0.010	9.788	-2.741	-2.741	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.882	0.952	8.977	-34.462	-34.462	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.013	0.001	11.912	-1.428	-1.428	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.101	-0.044	14.388	-2.138	-2.138	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.948	0.958	16.247	-14.468	-14.468	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.066	-0.035	12.052	0.663	0.663	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.824	-0.902	18.055	14.541	14.541	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.783	-0.902	19.927	11.608	11.608	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.047	0.030	21.201	0.312	0.312	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.898	0.978	12.604	-21.712	-21.712	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.031	-0.023	16.239	0.603	0.603	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.004	0.005	16.729	0.044	0.044	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.046	0.025	16.450	-0.325	-0.325	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.030	-0.011	12.144	0.592	0.592	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.003	-0.009	13.592	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.005	0.002	15.672	-0.495	-0.495	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.843	-0.936	13.176	17.063	17.063	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.015	-0.016	9.795	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.027	0.008	13.057	-0.408	-0.408	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.007	0.001	16.227	-0.909	-0.909	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.018	0.004	12.066	-0.384	-0.384	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.016	0.011	12.097	-0.337	-0.337	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.010	-0.009	14.955	-0.588	-0.588	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.016	0.003	14.865	-0.365	-0.365	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.046	-0.013	12.647	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.013	-0.023	15.352	-0.464	-0.464	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.101	-0.048	18.261	-0.382	-0.382	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.879	0.940	17.090	-10.542	-10.542	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.903	0.949	19.242	-8.799	-8.799	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.008	0.006	12.551	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.017	-0.014	14.715	0.040	0.040	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.001	-0.007	5.885	-0.150	-0.150	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.760	0.850	10.941	-10.977	-10.977	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.845	-0.934	7.313	14.751	14.751	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.010	0.009	8.227	0.649	0.649	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.979	0.994	6.864	-16.942	-16.942	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.053	0.029	6.297	0.378	0.378	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.956	-0.989	4.940	23.904	23.904	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.112	-0.046	2.327	-0.938	1.076	2.755	-1.606	-3.163	-0.008
135	A	262	LEU	0	-0.041	-0.012	2.905	-2.378	-2.015	0.398	0.388	-1.148	-0.008
136	A	263	LEU	0	-0.031	-0.029	2.499	-2.917	2.579	4.907	-1.912	-8.492	0.016
137	A	264	LEU	0	0.028	0.025	5.149	-3.921	-3.636	-0.001	-0.014	-0.271	0.000
138	A	265	GLY	0	0.017	-0.006	5.068	2.519	2.546	-0.001	-0.005	-0.021	0.000
139	A	266	SER	0	-0.007	-0.020	7.138	0.803	0.803	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.058	-0.014	8.992	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.015	-0.002	9.988	-0.761	-0.761	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.843	-0.917	10.454	20.254	20.254	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.003	-0.003	8.365	1.917	1.917	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.781	0.872	6.964	-21.067	-21.067	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.006	0.010	5.528	0.811	0.811	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.008	0.000	2.225	0.009	-0.016	2.908	-0.891	-1.991	0.004
147	A	274	ASP	-1	-0.886	-0.950	1.792	13.965	13.157	5.916	-1.825	-3.283	-0.008
148	A	275	PHE	0	0.052	0.018	3.376	0.255	0.256	0.027	0.189	-0.216	0.000
149	A	276	GLY	0	-0.004	0.031	6.658	-0.413	-0.413	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.040	-0.035	8.494	-0.339	-0.339	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.039	-0.012	9.942	-0.517	-0.517	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.066	-0.049	11.581	-0.234	-0.234	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.058	0.021	15.325	0.061	0.061	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.029	0.032	18.482	-0.169	-0.169	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.018	-0.023	20.662	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.001	0.000	19.219	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.027	0.006	21.525	0.068	0.068	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.860	0.942	17.097	-9.943	-9.943	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.010	1.009	21.216	-8.608	-8.608	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.054	-0.036	15.350	0.164	0.164	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.079	0.039	17.978	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.020	0.020	16.101	0.402	0.402	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.061	-0.031	12.894	0.015	0.015	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.040	-0.010	11.956	0.022	0.022	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.045	0.024	13.010	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.008	0.000	15.750	-0.441	-0.441	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.837	-0.933	14.854	13.444	13.444	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.066	-0.079	12.024	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.031	-0.021	14.041	-0.284	-0.284	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.004	0.015	16.628	-0.142	-0.142	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.052	0.001	19.862	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.763	-0.872	21.232	9.338	9.338	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.042	-0.007	15.020	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.010	0.012	19.437	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.898	-0.933	21.506	8.316	8.316	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.041	-0.006	23.050	-0.251	-0.251	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.821	0.908	24.054	-8.581	-8.581	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.009	-0.019	23.418	0.226	0.226	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.008	0.011	18.710	0.253	0.253	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.857	-0.949	20.835	8.852	8.852	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.806	-0.927	18.301	9.469	9.469	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.820	0.933	18.420	-8.591	-8.591	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.005	0.004	15.268	0.127	0.127	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.719	-0.856	13.466	11.994	11.994	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.023	-0.013	15.574	0.382	0.382	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.033	0.028	17.248	-0.157	-0.157	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.013	-0.012	12.964	0.117	0.117	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.008	0.009	14.051	0.547	0.547	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.043	0.017	15.440	0.266	0.266	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.028	-0.017	15.187	0.125	0.125	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.004	-0.006	10.116	0.371	0.371	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.043	-0.007	14.031	0.527	0.527	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.007	-0.025	16.893	0.112	0.112	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.791	-0.865	13.167	17.337	17.337	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.028	-0.014	10.563	0.758	0.758	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.025	0.030	15.795	0.277	0.277	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.073	-0.040	19.356	-0.208	-0.208	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.023	0.008	17.116	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.875	0.933	16.715	-15.579	-15.579	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.042	0.038	15.479	-0.517	-0.517	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.006	0.003	17.352	-0.289	-0.289	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.032	-0.043	19.564	-0.525	-0.525	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.850	-0.902	17.875	14.178	14.178	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.008	-0.006	20.468	-0.552	-0.552	0.000	0.000	0.000	0.000
205	A	332	ASN	0	0.007	0.014	20.953	0.788	0.788	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.028	-0.010	22.495	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.063	0.020	19.267	-0.171	-0.171	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.036	-0.006	22.184	0.119	0.119	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.933	-0.966	24.849	9.953	9.953	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.056	0.035	19.706	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.006	0.005	23.115	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.901	0.959	24.041	-8.740	-8.740	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.892	0.927	24.101	-10.891	-10.891	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.023	0.041	19.644	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.008	-0.014	23.693	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.844	0.922	26.534	-8.276	-8.276	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.034	-0.013	24.755	-0.107	-0.107	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.946	-0.975	26.400	8.626	8.626	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.004	-0.007	23.982	0.337	0.337	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.011	0.004	25.886	-0.232	-0.232	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.025	0.019	23.756	0.401	0.401	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.032	0.025	24.594	-0.340	-0.340	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.868	-0.947	27.765	9.321	9.321	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.072	-0.033	23.355	-0.121	-0.121	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.031	0.000	24.277	0.238	0.238	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.051	0.010	26.506	-0.536	-0.536	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.879	-0.953	27.713	8.531	8.531	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.000	0.005	28.276	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.046	0.024	23.516	0.072	0.072	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.862	0.914	24.340	-9.562	-9.562	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.804	-0.863	26.423	8.766	8.766	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.015	0.009	20.821	-0.106	-0.106	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.014	-0.013	20.497	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.012	-0.035	22.869	-0.092	-0.092	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.788	0.891	25.538	-8.815	-8.815	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.028	-0.010	18.974	-0.177	-0.177	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.033	0.001	19.502	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.938	0.977	23.123	-8.850	-8.850	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.032	0.010	25.066	0.032	0.032	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.000	-0.007	26.267	0.099	0.099	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.085	0.037	23.791	0.034	0.034	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.043	-0.023	25.246	0.071	0.071	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.024	-0.019	28.019	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.704	0.848	21.228	-9.488	-9.488	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.057	0.042	23.363	-0.179	-0.179	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.035	-0.043	23.443	0.320	0.320	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.032	0.007	17.863	0.080	0.080	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.923	0.965	21.496	-9.508	-9.508	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.766	-0.878	24.490	8.581	8.581	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.049	-0.022	19.508	0.058	0.058	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.046	-0.034	19.413	0.117	0.117	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.943	-0.963	22.890	8.767	8.767	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.041	-0.004	24.666	-0.110	-0.110	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.017	-0.001	26.274	0.241	0.241	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.023	-0.037	20.544	0.151	0.151	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.018	-0.002	20.292	0.349	0.349	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.028	-0.025	23.662	0.188	0.188	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.046	-0.003	26.071	0.019	0.019	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.080	-0.056	23.506	0.076	0.076	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.889	-0.919	20.905	12.969	12.969	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C0)