FMO DATABASE

FMODB ID: PK33P

Calculation Name: 3COH-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1h)-one

Ligand 3-letter code: 83H

Ligand of Interest (LOI): 83H

Structure Source: PDB

PDB ID: 3COH

Chain ID: A

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName	83H
LigandFragmentNumber	261
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3703460.134487
FMO2-HF: Nuclear repulsion	3597827.048934
FMO2-HF: Total energy	-105633.085552
FMO2-MP2: Total energy	-105946.002328

3D Structure Molmil

Snapshot

Ligand structure

83H

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.
-74.689	-48.076	61.533	-24.616	-63.529	0.130

Interactive mode: IFIE and PIEDA for fragment #261(A:1:83H)

Summations of interaction energy for fragment #261(A:1:83H)

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.
-74.689	-48.076	61.533	-24.616	-63.529	-0.13

Interaction energy analysis for fragmet #261(A:1:83H)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.131 / q_NPA : -0.049

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	0.849	0.902	13.374	-0.040	-0.040	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.070	0.037	16.835	0.003	0.003	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.058	0.027	13.694	0.009	0.009	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.911	-0.956	15.981	0.194	0.194	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.894	-0.942	16.261	0.039	0.039	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.027	-0.030	11.562	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.916	-0.961	14.551	0.022	0.022	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.021	-0.015	10.480	0.010	0.010	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.037	0.017	9.678	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.949	0.962	5.946	-1.319	-1.319	0.000	0.000	0.000	0.000
11	A	138	PRO	0	-0.025	-0.011	6.609	0.228	0.228	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.006	-0.004	2.262	-7.811	-2.800	8.391	-2.783	-10.620	0.023
13	A	140	GLY	0	0.043	0.020	2.637	-8.029	-4.187	1.927	-2.025	-3.744	-0.028
14	A	141	LYS	1	0.941	0.972	3.706	-0.150	-0.030	0.003	0.058	-0.180	0.000
15	A	142	GLY	0	0.031	0.025	6.854	-0.156	-0.156	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.886	0.936	8.142	0.005	0.005	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.043	0.021	11.270	0.027	0.027	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.025	0.005	9.936	0.011	0.011	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.050	-0.019	6.662	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.036	0.029	2.308	-2.030	-1.166	3.558	-0.759	-3.663	0.005
21	A	148	TYR	0	-0.014	0.000	4.680	0.104	0.353	-0.001	-0.014	-0.234	0.000
22	A	149	LEU	0	0.044	0.033	4.013	-0.042	0.461	0.001	-0.036	-0.467	0.000
23	A	150	ALA	0	-0.028	-0.017	6.784	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.926	0.992	9.318	0.067	0.067	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.765	-0.843	12.079	0.003	0.003	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.872	0.947	14.289	-0.203	-0.203	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.025	-0.012	17.860	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.019	-0.038	16.090	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.846	0.911	15.171	0.097	0.097	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.005	0.019	9.467	-0.216	-0.216	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.003	-0.019	6.776	0.251	0.251	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.034	-0.014	6.443	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.015	0.007	2.743	-1.877	-0.050	0.863	-0.802	-1.889	0.006
34	A	161	LEU	0	0.015	0.003	4.649	-0.943	-0.698	-0.001	-0.016	-0.228	0.000
35	A	162	LYS	1	0.968	0.983	4.070	0.061	0.333	0.000	-0.023	-0.249	0.000
36	A	163	VAL	0	-0.013	0.000	6.287	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.014	-0.013	8.708	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.017	0.006	11.636	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.924	0.972	15.323	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.070	0.040	17.653	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.038	-0.028	15.051	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.025	-0.014	13.113	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.880	-0.948	17.083	0.091	0.091	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.899	0.955	20.551	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.065	-0.029	18.220	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.038	0.048	20.340	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.019	-0.018	15.592	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.863	-0.943	16.592	0.040	0.040	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.019	-0.014	17.545	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.008	0.008	14.776	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	178	LEU	0	-0.003	-0.001	11.060	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.976	0.970	13.424	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.976	1.006	15.785	0.082	0.082	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.927	-0.964	8.009	-0.208	-0.208	0.000	0.000	0.000	0.000
55	A	182	VAL	0	0.013	0.004	10.465	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.925	-0.969	12.086	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.047	-0.011	13.141	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.011	-0.021	5.690	0.034	0.034	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.091	-0.029	10.920	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.021	-0.006	12.673	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.051	-0.020	11.687	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.882	0.917	12.298	0.273	0.273	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.081	0.035	12.639	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.018	0.018	12.022	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.020	0.011	11.442	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.057	-0.020	9.057	0.041	0.041	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.039	-0.004	1.994	-0.464	-2.780	6.326	-1.300	-2.710	-0.003
68	A	195	ARG	1	0.939	0.987	6.224	0.169	0.169	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.019	0.003	6.292	0.344	0.344	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.050	-0.040	7.972	-0.137	-0.137	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.014	0.001	9.392	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.004	0.006	9.677	0.076	0.076	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.002	0.007	11.871	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.007	-0.001	13.860	0.043	0.043	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.741	-0.841	16.416	0.231	0.231	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.000	-0.011	19.051	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.029	-0.026	19.403	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.900	0.948	14.431	-0.340	-0.340	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.010	0.005	12.046	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.045	-0.040	10.236	0.077	0.077	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.003	-0.010	6.322	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.019	-0.004	6.279	0.218	0.218	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.004	-0.019	2.493	-1.273	-0.609	1.118	-0.318	-1.463	-0.002
84	A	211	GLU	-1	-0.763	-0.857	4.592	-1.063	-0.864	-0.001	-0.039	-0.159	0.000
85	A	212	TYR	0	0.021	0.013	2.235	-5.970	1.346	8.370	-4.554	-11.132	-0.004
86	A	213	ALA	0	0.053	0.023	1.513	-3.108	-6.218	12.792	-4.256	-5.427	-0.028
87	A	214	PRO	0	0.007	-0.014	1.990	-19.728	-17.808	6.742	-3.909	-4.753	-0.058
88	A	215	LEU	0	0.036	0.006	2.247	-11.222	-7.641	4.001	-3.073	-4.508	-0.045
89	A	216	GLY	0	-0.017	0.016	2.522	0.554	3.263	4.943	-2.584	-5.068	-0.001
90	A	217	THR	0	-0.001	-0.012	3.187	0.035	-0.953	0.315	2.817	-2.144	0.002
91	A	218	VAL	0	0.096	0.043	5.604	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	219	TYR	0	-0.008	0.006	7.642	0.200	0.200	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.912	0.942	3.608	-1.002	-0.619	0.003	-0.037	-0.349	0.000
94	A	221	GLU	-1	-0.855	-0.919	6.970	-0.155	-0.155	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.017	0.003	8.561	0.099	0.099	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.067	-0.037	9.427	0.157	0.157	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.877	0.965	7.601	-0.654	-0.654	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.006	-0.022	11.157	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.048	-0.003	13.939	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.916	0.960	16.129	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.048	-0.032	11.445	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.830	-0.903	16.940	-0.319	-0.319	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.796	-0.940	19.389	-0.226	-0.226	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.028	0.028	20.227	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.908	0.981	10.242	0.660	0.660	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.035	-0.022	16.741	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.008	0.006	18.512	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.035	0.016	16.919	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.020	-0.016	10.766	0.016	0.016	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.018	-0.028	16.685	0.000	0.000	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.014	0.010	19.394	0.037	0.037	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.853	-0.942	14.566	-1.102	-1.102	0.000	0.000	0.000	0.000
113	A	240	LEU	0	0.003	-0.006	13.127	0.020	0.020	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.027	0.018	16.143	0.046	0.046	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.012	0.001	17.815	0.089	0.089	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.020	-0.001	13.320	0.035	0.035	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.046	0.001	15.381	0.041	0.041	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.005	0.009	17.196	0.045	0.045	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.016	0.003	14.920	0.036	0.036	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.047	-0.027	14.605	0.028	0.028	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.026	-0.039	17.145	0.026	0.026	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.051	-0.021	20.580	0.030	0.030	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.848	0.942	17.517	0.232	0.232	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.908	0.952	20.056	0.170	0.170	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.049	-0.017	14.592	0.014	0.014	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.025	-0.001	18.010	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.055	-0.029	17.034	0.012	0.012	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.893	0.965	10.858	0.248	0.248	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.831	-0.930	11.770	-0.276	-0.276	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.021	-0.016	11.345	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.911	0.982	11.137	0.209	0.209	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.095	0.036	10.488	-0.076	-0.076	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.967	-0.996	7.313	-0.321	-0.321	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.100	-0.039	6.062	-0.221	-0.221	0.000	0.000	0.000	0.000
135	A	262	LEU	0	-0.004	0.013	7.254	0.004	0.004	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.050	-0.030	2.319	-3.592	-0.416	2.181	-0.926	-4.431	0.003
137	A	264	LEU	0	0.027	0.017	5.476	0.392	0.392	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.019	-0.023	5.475	-2.903	-2.903	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.018	-0.037	7.422	-0.414	-0.414	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.046	-0.010	9.235	0.238	0.238	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.024	0.001	9.227	0.352	0.352	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.781	-0.880	10.233	-2.233	-2.233	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.013	-0.002	9.792	-0.514	-0.514	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.746	0.843	6.863	1.998	1.998	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.034	0.015	7.692	0.065	0.065	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.005	-0.013	3.809	-0.103	0.043	0.002	-0.037	-0.111	0.000
147	A	274	ASP	-1	-0.897	-0.953	5.869	-0.294	-0.294	0.000	0.000	0.000	0.000
148	A	275	PHE	0	-0.028	-0.006	8.316	0.055	0.055	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.132	0.076	9.972	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.061	-0.042	13.829	0.041	0.041	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.037	0.004	16.007	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.059	-0.027	19.651	0.012	0.012	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.069	0.030	22.083	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.010	0.022	25.250	0.009	0.009	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.010	-0.019	28.039	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.010	0.021	29.348	0.001	0.001	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.007	0.004	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.923	0.967	28.464	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.021	1.007	22.099	0.047	0.047	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.060	-0.032	25.551	0.004	0.004	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.008	0.008	24.940	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.003	-0.024	18.881	0.007	0.007	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.008	-0.020	18.889	0.020	0.020	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.040	0.001	17.338	0.003	0.003	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.060	0.042	17.069	0.009	0.009	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.010	-0.023	18.760	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.781	-0.882	20.214	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.037	-0.106	16.225	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.063	-0.029	19.476	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.030	0.027	21.725	0.008	0.008	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.022	-0.004	24.816	0.008	0.008	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.744	-0.875	26.614	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.033	-0.009	21.462	0.001	0.001	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.060	-0.026	24.901	0.010	0.010	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.955	-0.980	27.018	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.066	-0.015	28.942	0.004	0.004	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.924	0.974	30.100	0.063	0.063	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.024	-0.023	29.406	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.029	-0.028	21.867	0.003	0.003	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.839	-0.922	25.777	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.893	-0.964	22.303	-0.177	-0.177	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.863	0.941	22.473	0.148	0.148	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.039	-0.015	20.331	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.772	-0.867	18.019	-0.244	-0.244	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.015	-0.007	20.067	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.021	0.016	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.003	-0.010	17.720	0.004	0.004	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.007	0.006	18.366	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.017	0.006	19.912	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.011	-0.005	19.202	0.011	0.011	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.012	0.000	14.207	0.010	0.010	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.042	-0.002	18.216	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.021	-0.023	20.750	0.011	0.011	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.808	-0.853	16.235	-0.124	-0.124	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.033	-0.027	13.639	0.004	0.004	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.011	0.024	18.040	0.020	0.020	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.041	-0.029	20.914	0.031	0.031	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.022	-0.009	17.772	0.033	0.033	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.889	0.955	17.799	0.004	0.004	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.028	0.019	18.552	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.014	-0.009	20.863	0.019	0.019	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.031	-0.032	23.901	0.010	0.010	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.922	-0.951	19.802	0.010	0.010	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.023	-0.009	24.190	0.007	0.007	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.041	-0.025	26.008	0.011	0.011	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.015	0.012	28.052	0.004	0.004	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.094	0.033	24.768	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	335	GLN	0	-0.001	-0.010	27.862	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.834	-0.909	30.234	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.075	0.031	24.341	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.002	0.003	27.776	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.823	0.910	28.923	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.858	0.916	28.733	0.009	0.009	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.044	0.038	24.378	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.050	-0.015	28.350	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.855	0.912	31.319	0.025	0.025	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.009	-0.003	29.314	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.880	-0.917	31.118	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.018	-0.015	28.294	0.002	0.002	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.007	-0.001	29.892	0.002	0.002	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.036	0.027	27.683	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	349	PRO	0	-0.007	0.005	26.046	0.009	0.009	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.931	-0.979	29.332	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	351	PHE	0	0.000	-0.014	23.854	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.038	0.007	25.746	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.035	0.020	27.781	0.010	0.010	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.865	-0.957	29.962	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	355	GLY	0	-0.011	-0.004	30.448	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.051	0.028	26.250	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.897	0.949	27.838	0.081	0.081	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.824	-0.882	30.359	-0.143	-0.143	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.018	0.005	24.983	0.003	0.003	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.014	-0.001	24.652	0.001	0.001	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.039	-0.044	27.051	0.010	0.010	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.788	0.898	29.827	0.150	0.150	0.000	0.000	0.000	0.000
236	A	363	LEU	0	0.002	0.001	23.524	0.005	0.005	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.048	-0.007	24.019	0.003	0.003	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.946	0.986	27.686	0.119	0.119	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.041	0.018	29.742	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.005	-0.001	31.268	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.083	0.030	28.359	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.006	-0.013	29.771	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.074	-0.036	32.390	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.716	0.871	25.849	0.129	0.129	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.076	0.056	27.201	0.003	0.003	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.047	-0.030	26.903	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.046	0.017	20.720	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.954	0.968	24.321	0.276	0.276	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.815	-0.916	26.807	-0.179	-0.179	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.049	-0.015	23.305	0.004	0.004	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.048	-0.025	21.912	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.979	-0.989	25.729	-0.229	-0.229	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.010	0.007	28.395	0.009	0.009	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.028	0.014	29.422	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	382	TRP	0	0.036	0.010	22.568	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.007	0.021	23.601	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.063	-0.037	25.504	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.059	-0.029	27.799	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.078	-0.054	23.548	0.007	0.007	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.908	-0.935	21.810	-0.520	-0.520	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:83H)