FMO DATABASE

FMODB ID: PK93P

Calculation Name: 3UOJ-A-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0C5

PDB ID: 3UOJ

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	0C5=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3753218.863477
FMO2-HF: Nuclear repulsion	3647580.308359
FMO2-HF: Total energy	-105638.555119
FMO2-MP2: Total energy	-105952.244827

3D Structure

Snapshot

Ligand structure

0C5

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.
-228.799	-208.562	91.182	-35.917	-75.499	-0.053

Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C5)

Summations of interaction energy for fragment #261(A:1:0C5)

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.
-228.799	-208.562	91.182	-35.917	-75.499	0.053

Interaction energy analysis for fragmet #261(A:1:0C5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.992

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	0.792	0.896	14.505	-12.594	-12.594	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.102	0.049	17.223	-0.273	-0.273	0.000	0.000	0.000	0.000
3	A	130	LEU	0	-0.013	0.002	13.884	0.450	0.450	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.840	-0.931	16.234	13.974	13.974	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.874	-0.946	15.888	12.699	12.699	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.046	-0.032	11.465	0.458	0.458	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.933	-0.950	14.077	16.615	16.615	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.037	-0.029	11.197	1.129	1.129	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.014	0.008	10.803	-0.728	-0.728	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.940	0.960	2.469	-89.929	-84.201	1.319	-3.892	-3.156	0.054
11	A	138	PRO	0	-0.020	-0.013	6.892	0.223	0.223	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.071	-0.037	2.569	-5.556	0.817	3.155	-2.513	-7.015	0.032
13	A	140	GLY	0	0.061	0.012	2.290	7.050	10.091	2.389	-2.314	-3.115	-0.003
14	A	141	LYS	1	0.859	0.912	3.006	-27.892	-29.067	0.055	1.544	-0.425	0.000
15	A	142	GLY	0	0.090	0.039	6.496	-0.294	-0.294	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.924	0.954	8.353	-16.927	-16.927	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.013	0.010	11.525	-0.759	-0.759	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.011	0.016	10.774	-0.871	-0.871	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.021	-0.012	6.925	1.470	1.470	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.064	0.053	2.649	-6.988	-3.559	1.673	-1.299	-3.802	0.019
21	A	148	TYR	0	-0.018	0.007	4.945	2.928	3.159	-0.001	-0.005	-0.225	0.000
22	A	149	LEU	0	0.010	0.011	5.896	-0.472	-0.472	0.000	0.000	0.000	0.000
23	A	150	ALA	0	0.010	0.007	7.503	-2.284	-2.284	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.915	0.995	8.936	-17.455	-17.455	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.791	-0.899	11.369	13.227	13.227	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.882	0.935	13.733	-14.104	-14.104	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.019	0.015	17.110	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.030	-0.026	15.068	0.299	0.299	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.937	0.966	15.249	-13.719	-13.719	0.000	0.000	0.000	0.000
30	A	157	PHE	0	-0.004	-0.001	9.506	0.970	0.970	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.004	-0.016	7.373	0.088	0.088	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.054	-0.022	5.818	-0.522	-0.522	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.006	-0.009	2.343	2.020	2.577	1.885	-0.952	-1.490	0.006
34	A	161	LEU	0	-0.006	0.001	4.355	-3.002	-2.832	0.000	-0.018	-0.152	0.000
35	A	162	LYS	1	0.911	0.988	3.342	-24.140	-23.675	0.001	-0.059	-0.406	0.000
36	A	163	VAL	0	-0.012	-0.010	6.619	-1.930	-1.930	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.004	-0.005	9.168	0.579	0.579	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.029	0.001	12.358	-0.684	-0.684	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.939	0.976	15.739	-12.946	-12.946	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.039	0.015	17.614	-0.368	-0.368	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.083	-0.069	16.314	0.065	0.065	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.010	0.039	13.399	0.121	0.121	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.796	-0.886	17.260	11.338	11.338	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.914	0.966	20.650	-11.579	-11.579	0.000	0.000	0.000	0.000
45	A	172	ALA	0	0.002	0.003	17.768	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.028	-0.014	19.652	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.068	-0.071	15.917	-0.245	-0.245	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.932	-0.976	18.054	11.239	11.239	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.027	-0.001	18.666	0.377	0.377	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.029	0.072	17.311	0.272	0.272	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.055	0.019	12.135	0.386	0.386	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.905	0.943	15.590	-11.917	-11.917	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.989	0.988	17.795	-10.525	-10.525	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.907	-0.935	12.452	14.771	14.771	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.008	-0.020	12.488	0.720	0.720	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.905	-0.933	13.514	12.326	12.326	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.062	-0.001	13.465	-0.384	-0.384	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.004	-0.026	8.551	0.006	0.006	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.070	-0.049	11.579	0.459	0.459	0.000	0.000	0.000	0.000
60	A	187	HIS	0	0.002	0.003	13.503	0.167	0.167	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.063	-0.030	13.237	-0.249	-0.249	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.905	0.938	13.290	-12.155	-12.155	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.041	0.019	12.977	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.041	0.028	12.114	0.774	0.774	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.048	-0.007	11.702	0.010	0.010	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.030	0.014	9.925	0.762	0.762	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.060	-0.009	2.680	-1.652	-0.627	1.551	-0.501	-2.075	0.001
68	A	195	ARG	1	0.980	0.990	6.931	-15.834	-15.834	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.030	-0.016	6.543	0.807	0.807	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.037	-0.004	6.824	-0.702	-0.702	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.043	0.008	10.186	-0.912	-0.912	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.019	-0.007	10.881	0.832	0.832	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.002	0.004	12.830	-0.698	-0.698	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.014	0.006	14.534	0.984	0.984	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.713	-0.847	17.035	13.240	13.240	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.107	-0.039	19.589	-0.487	-0.487	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.042	-0.023	19.396	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.876	0.946	14.751	-15.878	-15.878	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.034	-0.023	13.324	-0.647	-0.647	0.000	0.000	0.000	0.000
80	A	207	TYR	0	0.003	-0.006	10.860	1.280	1.280	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.016	-0.010	7.054	-0.773	-0.773	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.006	0.011	7.367	1.247	1.247	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.024	-0.031	2.717	-1.879	-0.888	0.275	-0.231	-1.035	-0.002
84	A	211	GLU	-1	-0.782	-0.912	4.467	21.215	21.696	0.000	-0.116	-0.365	0.000
85	A	212	TYR	0	-0.038	-0.030	2.227	-12.931	-7.695	4.854	-3.705	-6.385	-0.014
86	A	213	ALA	0	0.054	0.023	2.032	-8.268	-10.754	10.993	-3.027	-5.479	0.025
87	A	214	PRO	0	0.019	0.007	1.609	-6.666	-24.494	35.131	-10.531	-6.771	-0.084
88	A	215	LEU	0	-0.004	0.007	2.888	4.603	6.867	0.458	-1.058	-1.664	-0.012
89	A	216	GLY	0	-0.015	0.011	2.583	4.900	6.627	6.250	-3.613	-4.362	0.008
90	A	217	THR	0	0.016	0.002	2.779	-10.269	-12.590	1.510	4.429	-3.619	0.004
91	A	218	VAL	0	0.088	0.044	5.864	0.864	0.864	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.022	0.022	5.872	-2.106	-2.106	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.935	0.973	5.646	-40.525	-40.525	0.000	0.000	0.000	0.000
94	A	221	GLU	-1	-0.823	-0.911	7.995	24.040	24.040	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.042	0.002	10.109	-1.927	-1.927	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.126	-0.053	10.102	-2.000	-2.000	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.852	0.928	7.505	-36.759	-36.759	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.003	-0.008	12.582	-1.304	-1.304	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.064	-0.007	15.332	-1.646	-1.646	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.934	0.965	17.292	-14.311	-14.311	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.046	-0.009	12.686	0.732	0.732	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.820	-0.908	18.766	14.319	14.319	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.776	-0.902	20.899	12.084	12.084	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.047	0.008	22.444	0.263	0.263	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.901	0.982	14.116	-20.211	-20.211	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.039	-0.037	17.816	0.455	0.455	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.017	0.028	18.367	0.239	0.239	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.056	0.087	17.353	-0.209	-0.209	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.052	-0.052	12.745	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.058	-0.036	15.311	0.119	0.119	0.000	0.000	0.000	0.000
111	A	238	THR	0	-0.026	-0.065	17.319	-0.465	-0.465	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.880	-0.973	14.211	18.050	18.050	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.032	-0.028	10.995	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.023	0.010	14.311	-0.260	-0.260	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.038	-0.018	17.216	-0.978	-0.978	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.009	0.012	13.169	-0.470	-0.470	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.071	0.035	13.414	-0.446	-0.446	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.016	0.042	16.094	-0.659	-0.659	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.039	0.017	16.827	-0.453	-0.453	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.054	0.002	14.395	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.063	0.035	17.187	-0.549	-0.549	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.107	-0.083	20.042	-0.423	-0.423	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.869	0.926	18.755	-11.777	-11.777	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.869	0.928	20.820	-9.395	-9.395	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.048	-0.021	14.579	0.088	0.088	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.022	0.032	16.769	0.055	0.055	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.089	-0.038	14.474	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.869	0.929	10.256	-16.033	-16.033	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.910	-0.940	8.903	18.359	18.359	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.026	-0.017	7.970	1.792	1.792	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.989	1.000	7.147	-21.127	-21.127	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.077	0.015	7.557	1.703	1.703	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.961	-0.994	3.907	26.923	27.136	0.000	-0.034	-0.179	0.000
134	A	261	ASN	0	-0.080	-0.020	2.611	-3.026	-0.148	0.808	-1.367	-2.319	-0.013
135	A	262	LEU	0	-0.009	-0.002	3.997	1.196	1.614	0.015	-0.018	-0.415	0.000
136	A	263	LEU	0	-0.020	-0.030	2.724	-2.745	1.492	5.525	-1.670	-8.092	0.010
137	A	264	LEU	0	-0.019	0.004	5.518	-3.674	-3.674	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.032	-0.014	5.536	1.770	1.770	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.034	-0.027	7.041	1.032	1.032	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.040	-0.016	9.123	0.602	0.602	0.000	0.000	0.000	0.000
141	A	268	GLY	0	0.023	-0.012	10.972	0.938	0.938	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.853	-0.910	10.425	21.513	21.513	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.056	0.037	9.904	1.829	1.829	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.800	0.908	7.287	-21.854	-21.854	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.022	0.004	6.684	2.406	2.406	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.029	-0.003	2.625	-0.454	-1.865	4.096	-1.028	-1.657	0.007
147	A	274	ASP	-1	-0.732	-0.852	4.405	15.482	15.751	0.000	-0.037	-0.233	0.000
148	A	275	PHE	0	-0.001	-0.031	5.397	1.037	1.119	-0.001	0.000	-0.081	0.000
149	A	276	GLY	0	-0.094	-0.042	6.868	-0.460	-0.460	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.055	0.000	6.137	2.159	2.159	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.004	0.016	5.068	0.610	0.771	-0.001	-0.011	-0.149	0.000
152	A	279	VAL	0	-0.031	-0.017	2.601	-3.666	-3.240	7.171	-1.745	-5.851	0.020
153	A	280	HIS	0	0.039	0.024	2.898	-4.871	-2.633	1.565	-1.112	-2.691	-0.008
154	A	281	ALA	0	0.070	0.043	2.645	-3.345	-0.694	0.506	-1.011	-2.146	0.003
155	A	282	PRO	0	-0.064	-0.014	4.351	-2.983	-2.816	0.000	-0.023	-0.145	0.000
156	A	283	SER	0	-0.010	-0.023	6.690	2.323	2.323	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.055	0.047	8.957	-1.996	-1.996	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.911	0.917	11.826	-19.591	-19.591	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.951	0.979	13.440	-17.598	-17.598	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.057	0.040	11.664	-0.582	-0.582	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.011	0.007	11.407	1.685	1.685	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.004	-0.023	10.450	0.443	0.443	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.007	0.006	13.626	-0.178	-0.178	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.060	0.047	12.302	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.059	-0.047	12.931	0.247	0.247	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.041	0.006	13.916	0.043	0.043	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.857	-0.914	15.436	14.266	14.266	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.069	-0.098	12.186	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.055	-0.019	15.512	-0.165	-0.165	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.040	0.021	17.675	-0.237	-0.237	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.021	-0.007	20.710	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.800	-0.889	22.510	10.250	10.250	0.000	0.000	0.000	0.000
173	A	300	MET	0	0.000	0.010	17.855	0.075	0.075	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.028	-0.013	20.265	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.955	-0.991	22.472	9.065	9.065	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.046	-0.005	24.468	-0.312	-0.312	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.836	0.934	25.608	-9.379	-9.379	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.026	-0.007	24.593	0.162	0.162	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.017	-0.014	19.283	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.853	-0.935	22.673	9.722	9.722	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.896	-0.979	20.367	10.261	10.261	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.888	0.948	20.393	-9.180	-9.180	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.013	0.006	17.016	0.070	0.070	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.747	-0.902	15.181	13.748	13.748	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.027	-0.020	17.123	0.393	0.393	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.006	0.019	18.306	-0.242	-0.242	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.030	0.006	14.248	0.035	0.035	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.003	0.016	15.917	0.435	0.435	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.020	0.010	16.981	0.169	0.169	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.044	-0.035	15.847	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.008	-0.012	11.461	0.386	0.386	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.039	0.013	15.418	0.303	0.303	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.039	-0.018	18.483	0.127	0.127	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.796	-0.863	13.177	18.640	18.640	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.036	-0.007	12.341	0.527	0.527	0.000	0.000	0.000	0.000
196	A	323	LEU	0	-0.007	0.001	16.711	0.071	0.071	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.084	-0.049	19.703	-0.350	-0.350	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.025	-0.010	16.845	-0.171	-0.171	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.920	0.956	16.394	-12.187	-12.187	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.045	0.025	15.765	-0.367	-0.367	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.010	-0.016	17.686	-0.401	-0.401	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.031	-0.029	20.068	-0.499	-0.499	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.917	-0.938	18.217	14.323	14.323	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.001	-0.006	20.238	-0.542	-0.542	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.045	-0.021	21.439	0.060	0.060	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.005	0.003	23.280	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.094	0.036	16.848	0.128	0.128	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.005	0.013	22.623	0.141	0.141	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.928	-0.980	25.907	9.961	9.961	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.058	0.043	19.838	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.037	0.000	23.111	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.871	0.933	24.411	-9.408	-9.408	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.876	0.935	24.665	-9.770	-9.770	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.049	0.036	19.999	-0.179	-0.179	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.014	-0.001	24.230	-0.274	-0.274	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.851	0.933	27.071	-8.789	-8.789	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.049	-0.029	26.383	-0.181	-0.181	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.868	-0.922	27.565	8.861	8.861	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.004	-0.004	24.893	0.312	0.312	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.029	-0.009	26.612	-0.253	-0.253	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.020	0.003	25.156	0.379	0.379	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.012	0.012	25.157	-0.338	-0.338	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.912	-0.962	28.178	9.660	9.660	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.042	-0.037	23.737	-0.125	-0.125	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.023	0.011	25.173	0.052	0.052	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.071	0.034	27.755	-0.490	-0.490	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.889	-0.952	29.159	8.731	8.731	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.025	0.021	30.025	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.045	0.027	25.352	0.154	0.154	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.866	0.925	26.024	-9.705	-9.705	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.896	-0.941	27.886	9.194	9.194	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.028	0.031	22.659	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.002	0.006	21.695	0.010	0.010	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.011	-0.002	24.119	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.858	0.936	26.702	-9.784	-9.784	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.012	-0.007	20.484	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.076	-0.023	20.644	0.056	0.056	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.932	0.979	24.367	-9.345	-9.345	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.024	-0.002	26.227	0.062	0.062	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.026	-0.011	27.580	0.126	0.126	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.094	0.046	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.008	-0.008	26.644	0.111	0.111	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.076	-0.038	29.395	0.022	0.022	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.768	0.880	22.262	-10.447	-10.447	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.034	0.016	24.757	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	373	MET	0	0.054	0.046	22.716	0.176	0.176	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.033	-0.012	18.949	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.919	0.966	22.840	-9.290	-9.290	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.850	-0.923	25.991	9.057	9.057	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.072	-0.034	20.846	0.002	0.002	0.000	0.000	0.000	0.000
251	A	378	LEU	0	0.006	-0.043	20.848	0.059	0.059	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.965	-0.969	24.304	8.879	8.879	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.080	-0.034	26.157	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.051	0.003	27.826	0.243	0.243	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.043	-0.036	22.334	0.110	0.110	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.045	0.024	22.887	0.322	0.322	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.019	-0.020	25.244	0.085	0.085	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.006	27.652	0.001	0.001	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.100	-0.054	25.282	0.005	0.005	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.851	-0.900	22.725	13.162	13.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C5)