FMO DATABASE

FMODB ID: XR18P

Calculation Name: 2C6E-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: n-{5-[(7-{[(2s)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide

Ligand 3-letter code: HPM

Ligand of Interest (LOI): HPM

Structure Source: PDB

PDB ID: 2C6E

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	HPM
LigandFragmentNumber	261
LigandCharge	HPM=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3690422.464764
FMO2-HF: Nuclear repulsion	3584417.928519
FMO2-HF: Total energy	-106004.536245
FMO2-MP2: Total energy	-106318.22896

3D Structure Molmil

Snapshot

Ligand structure

HPM

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.
-127.283	-69.812	61.673	-35.202	-83.945	0.006

Interactive mode: IFIE and PIEDA for fragment #261(A:1389:HPM)

Summations of interaction energy for fragment #261(A:1389:HPM)

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.
-127.283	-69.812	61.673	-35.202	-83.945	-0.006

Interaction energy analysis for fragmet #261(A:1389:HPM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.993 / q_NPA : 1.025

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	ALA	1	0.840	0.916	16.643	12.175	12.175	0.000	0.000	0.000	0.000
2	A	129	LEU	0	0.075	0.032	15.224	-0.388	-0.388	0.000	0.000	0.000	0.000
3	A	130	GLU	-1	-0.932	-0.964	17.353	-11.259	-11.259	0.000	0.000	0.000	0.000
4	A	131	ASP	-1	-0.796	-0.900	16.886	-12.333	-12.333	0.000	0.000	0.000	0.000
5	A	132	PHE	0	-0.072	-0.042	12.732	-0.547	-0.547	0.000	0.000	0.000	0.000
6	A	133	GLU	-1	-0.962	-0.963	14.606	-15.596	-15.596	0.000	0.000	0.000	0.000
7	A	134	ILE	0	-0.033	-0.029	12.456	-1.041	-1.041	0.000	0.000	0.000	0.000
8	A	135	GLY	0	0.045	0.022	10.336	0.238	0.238	0.000	0.000	0.000	0.000
9	A	136	ARG	1	0.926	0.960	1.939	42.471	44.956	2.588	-1.875	-3.199	0.018
10	A	137	PRO	0	0.017	-0.008	7.665	-0.846	-0.846	0.000	0.000	0.000	0.000
11	A	138	LEU	0	-0.078	-0.023	2.965	-5.965	-2.090	1.359	-1.107	-4.127	0.013
12	A	139	GLY	0	0.031	0.017	3.556	-1.735	-0.843	0.066	-0.354	-0.603	0.000
13	A	140	LYS	1	0.870	0.923	4.663	17.840	17.987	-0.001	-0.010	-0.137	0.000
14	A	141	GLY	0	0.065	0.031	6.955	-0.634	-0.634	0.000	0.000	0.000	0.000
15	A	142	LYS	1	0.921	0.953	7.748	11.743	11.743	0.000	0.000	0.000	0.000
16	A	143	PHE	0	0.047	0.017	7.327	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	144	GLY	0	0.043	0.021	8.987	0.119	0.119	0.000	0.000	0.000	0.000
18	A	145	ASN	0	-0.037	-0.003	6.674	-0.605	-0.605	0.000	0.000	0.000	0.000
19	A	146	VAL	0	0.051	0.029	2.029	0.535	1.497	2.575	-0.736	-2.801	0.001
20	A	147	TYR	0	0.012	-0.005	5.268	-1.707	-1.585	-0.001	-0.007	-0.114	0.000
21	A	148	LEU	0	0.029	0.027	5.069	-0.277	-0.277	0.000	0.000	0.000	0.000
22	A	149	ALA	0	-0.022	-0.012	7.663	1.904	1.904	0.000	0.000	0.000	0.000
23	A	150	ARG	1	0.931	0.976	9.703	18.724	18.724	0.000	0.000	0.000	0.000
24	A	151	GLU	-1	-0.883	-0.935	12.207	-15.166	-15.166	0.000	0.000	0.000	0.000
25	A	152	LYS	1	0.881	0.932	14.579	12.708	12.708	0.000	0.000	0.000	0.000
26	A	153	GLN	0	0.028	0.026	17.954	-0.222	-0.222	0.000	0.000	0.000	0.000
27	A	154	SER	0	0.027	0.018	16.223	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	155	LYS	1	0.926	0.953	14.970	16.627	16.627	0.000	0.000	0.000	0.000
29	A	156	PHE	0	-0.001	0.001	9.675	-1.534	-1.534	0.000	0.000	0.000	0.000
30	A	157	ILE	0	-0.005	-0.006	7.575	0.106	0.106	0.000	0.000	0.000	0.000
31	A	158	LEU	0	-0.010	-0.002	6.143	-0.365	-0.365	0.000	0.000	0.000	0.000
32	A	159	ALA	0	-0.020	-0.014	3.230	-2.264	-1.267	0.201	-0.322	-0.876	0.002
33	A	160	LEU	0	0.003	0.012	5.063	1.523	1.674	-0.001	-0.007	-0.144	0.000
34	A	161	LYS	1	0.885	0.943	1.783	-41.322	-42.021	14.964	-6.252	-8.013	0.086
35	A	162	VAL	0	-0.017	-0.003	6.322	0.094	0.094	0.000	0.000	0.000	0.000
36	A	163	LEU	0	0.006	0.000	4.799	0.179	0.342	-0.001	-0.002	-0.161	0.000
37	A	164	PHE	0	0.018	0.001	9.242	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	165	LYS	1	0.916	0.951	12.034	9.816	9.816	0.000	0.000	0.000	0.000
39	A	166	ALA	0	0.044	0.029	13.261	0.048	0.048	0.000	0.000	0.000	0.000
40	A	167	GLN	0	-0.052	-0.021	11.897	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	168	LEU	0	0.017	-0.019	7.322	0.042	0.042	0.000	0.000	0.000	0.000
42	A	169	GLU	-1	-0.959	-0.975	11.325	-8.919	-8.919	0.000	0.000	0.000	0.000
43	A	170	LYS	1	0.949	0.984	14.195	9.682	9.682	0.000	0.000	0.000	0.000
44	A	171	ALA	0	-0.086	-0.033	12.104	0.077	0.077	0.000	0.000	0.000	0.000
45	A	172	GLY	0	0.054	0.026	13.552	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	173	VAL	0	0.024	0.022	13.217	0.078	0.078	0.000	0.000	0.000	0.000
47	A	174	GLU	-1	-0.823	-0.890	8.141	-10.536	-10.536	0.000	0.000	0.000	0.000
48	A	175	HIS	0	-0.074	-0.059	8.449	-0.571	-0.571	0.000	0.000	0.000	0.000
49	A	176	GLN	0	0.003	-0.003	6.009	0.283	0.283	0.000	0.000	0.000	0.000
50	A	177	LEU	0	-0.005	0.008	2.739	-1.693	-1.006	0.143	-0.153	-0.677	0.000
51	A	178	ARG	1	0.966	0.973	4.040	8.127	8.413	0.001	-0.071	-0.216	0.000
52	A	179	ARG	1	1.001	1.001	6.549	11.568	11.568	0.000	0.000	0.000	0.000
53	A	180	GLU	-1	-0.877	-0.933	2.716	-19.324	-17.833	0.737	-0.489	-1.740	-0.004
54	A	181	VAL	0	-0.054	-0.035	2.381	-5.783	-3.533	1.187	-1.238	-2.200	-0.005
55	A	182	GLU	-1	-0.990	-0.987	3.181	-11.267	-11.466	0.028	0.396	-0.224	0.000
56	A	183	ILE	0	-0.011	-0.015	5.624	0.566	0.566	0.000	0.000	0.000	0.000
57	A	184	GLN	0	0.049	0.018	1.946	0.917	0.542	3.339	-0.741	-2.223	-0.002
58	A	185	SER	0	-0.077	-0.031	4.520	0.815	0.891	-0.001	-0.009	-0.066	0.000
59	A	186	HIS	0	-0.053	-0.022	6.398	1.137	1.137	0.000	0.000	0.000	0.000
60	A	187	LEU	0	-0.017	0.014	6.771	0.918	0.918	0.000	0.000	0.000	0.000
61	A	188	ARG	1	0.847	0.909	8.943	13.263	13.263	0.000	0.000	0.000	0.000
62	A	189	HIS	0	0.094	0.047	11.376	0.171	0.171	0.000	0.000	0.000	0.000
63	A	190	PRO	0	0.011	0.011	12.226	-0.994	-0.994	0.000	0.000	0.000	0.000
64	A	191	ASN	0	0.038	0.021	11.598	0.077	0.077	0.000	0.000	0.000	0.000
65	A	192	ILE	0	-0.028	-0.004	7.640	-0.304	-0.304	0.000	0.000	0.000	0.000
66	A	193	LEU	0	-0.051	-0.013	2.297	-2.456	-0.911	2.005	-0.684	-2.866	-0.003
67	A	194	ARG	1	0.941	0.957	6.016	18.547	18.547	0.000	0.000	0.000	0.000
68	A	195	LEU	0	-0.013	0.002	2.839	-2.334	-0.976	0.298	-0.401	-1.255	0.002
69	A	196	TYR	0	-0.022	-0.025	5.384	0.430	0.523	-0.001	-0.002	-0.091	0.000
70	A	197	GLY	0	0.039	0.021	7.699	0.941	0.941	0.000	0.000	0.000	0.000
71	A	198	TYR	0	-0.021	-0.016	7.219	-0.254	-0.254	0.000	0.000	0.000	0.000
72	A	199	PHE	0	0.011	0.014	9.300	0.403	0.403	0.000	0.000	0.000	0.000
73	A	200	HIS	0	0.000	0.000	11.466	0.044	0.044	0.000	0.000	0.000	0.000
74	A	201	ASP	-1	-0.726	-0.835	13.647	-10.544	-10.544	0.000	0.000	0.000	0.000
75	A	202	ALA	0	0.027	0.014	16.579	0.128	0.128	0.000	0.000	0.000	0.000
76	A	203	THR	0	-0.004	-0.017	16.845	0.046	0.046	0.000	0.000	0.000	0.000
77	A	204	ARG	1	0.893	0.949	12.940	11.027	11.027	0.000	0.000	0.000	0.000
78	A	205	VAL	0	0.026	0.015	7.977	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	206	TYR	0	-0.066	-0.058	9.443	0.203	0.203	0.000	0.000	0.000	0.000
80	A	207	LEU	0	0.017	0.016	3.317	-2.169	-0.146	0.614	-0.663	-1.973	0.007
81	A	208	ILE	0	-0.006	-0.006	7.179	-0.209	-0.209	0.000	0.000	0.000	0.000
82	A	209	LEU	0	0.002	-0.015	2.751	-4.114	-0.727	2.368	-1.105	-4.649	0.008
83	A	210	GLU	-1	-0.772	-0.875	4.753	-25.930	-25.584	-0.001	-0.073	-0.273	0.000
84	A	211	TYR	0	-0.021	-0.025	2.319	-19.297	-12.289	3.476	-3.903	-6.581	-0.033
85	A	212	ALA	0	0.062	0.039	2.129	-3.807	-4.826	7.309	-2.325	-3.964	0.020
86	A	213	PRO	0	-0.039	-0.043	2.424	-22.606	-18.543	2.020	-2.140	-3.943	-0.031
87	A	214	LEU	0	0.041	0.008	2.296	-36.943	-31.032	2.918	-4.139	-4.691	-0.057
88	A	215	GLY	0	-0.102	-0.031	2.097	-8.276	-4.990	3.678	-3.275	-3.689	-0.013
89	A	216	THR	0	0.018	-0.001	2.379	7.052	4.937	1.990	2.218	-2.093	-0.003
90	A	217	VAL	0	0.123	0.063	4.904	-1.418	-1.308	-0.001	-0.016	-0.094	0.000
91	A	218	TYR	0	0.004	0.014	6.847	0.181	0.181	0.000	0.000	0.000	0.000
92	A	219	ARG	1	0.909	0.944	2.903	47.607	49.512	0.675	-0.555	-2.024	-0.004
93	A	220	GLU	-1	-0.837	-0.930	7.261	-28.784	-28.784	0.000	0.000	0.000	0.000
94	A	221	LEU	0	0.056	0.029	7.983	1.547	1.547	0.000	0.000	0.000	0.000
95	A	222	GLN	0	-0.052	-0.027	9.015	2.729	2.729	0.000	0.000	0.000	0.000
96	A	223	LYS	1	0.801	0.911	6.176	31.624	31.624	0.000	0.000	0.000	0.000
97	A	224	LEU	0	0.042	0.021	10.245	1.104	1.104	0.000	0.000	0.000	0.000
98	A	225	SER	0	-0.065	-0.011	12.715	1.472	1.472	0.000	0.000	0.000	0.000
99	A	226	LYS	1	0.942	0.970	15.356	14.845	14.845	0.000	0.000	0.000	0.000
100	A	227	PHE	0	-0.053	-0.015	11.866	-0.586	-0.586	0.000	0.000	0.000	0.000
101	A	228	ASP	-1	-0.852	-0.911	16.613	-15.787	-15.787	0.000	0.000	0.000	0.000
102	A	229	GLU	-1	-0.809	-0.942	19.376	-12.504	-12.504	0.000	0.000	0.000	0.000
103	A	230	GLN	0	0.035	0.044	19.987	-0.613	-0.613	0.000	0.000	0.000	0.000
104	A	231	ARG	1	0.917	0.964	11.609	22.952	22.952	0.000	0.000	0.000	0.000
105	A	232	THR	0	-0.015	-0.014	17.475	-0.644	-0.644	0.000	0.000	0.000	0.000
106	A	233	ALA	0	0.012	0.007	19.057	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	234	THR	0	0.040	0.034	17.511	0.414	0.414	0.000	0.000	0.000	0.000
108	A	235	TYR	0	-0.034	-0.037	11.429	-0.340	-0.340	0.000	0.000	0.000	0.000
109	A	236	ILE	0	-0.021	-0.024	17.142	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	237	THR	0	0.017	0.016	19.499	0.620	0.620	0.000	0.000	0.000	0.000
111	A	238	GLU	-1	-0.873	-0.949	14.915	-20.743	-20.743	0.000	0.000	0.000	0.000
112	A	239	LEU	0	-0.015	-0.011	12.967	0.033	0.033	0.000	0.000	0.000	0.000
113	A	240	ALA	0	0.029	0.032	15.910	0.387	0.387	0.000	0.000	0.000	0.000
114	A	241	ASN	0	0.009	0.003	18.020	0.978	0.978	0.000	0.000	0.000	0.000
115	A	242	ALA	0	-0.012	-0.010	13.373	0.365	0.365	0.000	0.000	0.000	0.000
116	A	243	LEU	0	0.014	-0.008	14.335	0.168	0.168	0.000	0.000	0.000	0.000
117	A	244	SER	0	0.019	0.022	15.913	0.581	0.581	0.000	0.000	0.000	0.000
118	A	245	TYR	0	0.020	0.004	11.462	0.342	0.342	0.000	0.000	0.000	0.000
119	A	246	CYS	0	-0.016	-0.002	11.639	0.021	0.021	0.000	0.000	0.000	0.000
120	A	247	HIS	0	-0.003	-0.007	13.675	0.566	0.566	0.000	0.000	0.000	0.000
121	A	248	SER	0	-0.109	-0.051	16.748	0.450	0.450	0.000	0.000	0.000	0.000
122	A	249	LYS	1	0.869	0.927	12.954	12.881	12.881	0.000	0.000	0.000	0.000
123	A	250	ARG	1	0.893	0.948	13.750	9.968	9.968	0.000	0.000	0.000	0.000
124	A	251	VAL	0	0.052	0.052	9.473	0.014	0.014	0.000	0.000	0.000	0.000
125	A	252	ILE	0	-0.065	-0.053	12.383	0.082	0.082	0.000	0.000	0.000	0.000
126	A	253	HIS	0	0.023	0.019	8.729	0.292	0.292	0.000	0.000	0.000	0.000
127	A	254	ARG	1	0.865	0.935	12.995	11.752	11.752	0.000	0.000	0.000	0.000
128	A	255	ASP	-1	-0.899	-0.976	10.327	-15.959	-15.959	0.000	0.000	0.000	0.000
129	A	256	ILE	0	0.000	0.004	11.254	-0.409	-0.409	0.000	0.000	0.000	0.000
130	A	257	LYS	1	0.903	0.972	10.925	15.859	15.859	0.000	0.000	0.000	0.000
131	A	258	PRO	0	0.117	0.060	9.746	-1.420	-1.420	0.000	0.000	0.000	0.000
132	A	259	GLU	-1	-0.929	-0.976	6.370	-23.517	-23.517	0.000	0.000	0.000	0.000
133	A	260	ASN	0	-0.129	-0.076	5.089	-3.874	-3.722	-0.001	-0.002	-0.148	0.000
134	A	261	LEU	0	0.019	0.031	6.973	0.050	0.050	0.000	0.000	0.000	0.000
135	A	262	LEU	0	-0.046	-0.040	2.598	-7.544	-4.016	1.918	-0.938	-4.507	0.001
136	A	263	LEU	0	0.036	0.029	5.625	2.739	2.739	0.000	0.000	0.000	0.000
137	A	264	GLY	0	-0.012	-0.021	5.799	-5.949	-5.949	0.000	0.000	0.000	0.000
138	A	265	SER	0	-0.072	-0.057	8.170	-2.961	-2.961	0.000	0.000	0.000	0.000
139	A	266	ALA	0	-0.025	-0.012	9.233	-0.287	-0.287	0.000	0.000	0.000	0.000
140	A	267	GLY	0	-0.009	0.005	9.478	1.168	1.168	0.000	0.000	0.000	0.000
141	A	268	GLU	-1	-0.790	-0.885	10.502	-26.433	-26.433	0.000	0.000	0.000	0.000
142	A	269	LEU	0	-0.023	0.004	10.320	-3.046	-3.046	0.000	0.000	0.000	0.000
143	A	270	LYS	1	0.790	0.892	6.638	26.206	26.206	0.000	0.000	0.000	0.000
144	A	271	ILE	0	0.027	0.013	7.147	-1.427	-1.427	0.000	0.000	0.000	0.000
145	A	272	ALA	0	-0.043	-0.025	3.029	-1.753	-0.763	0.441	-0.336	-1.095	0.002
146	A	273	ASP	-1	-0.848	-0.925	2.834	-21.596	-18.844	1.547	-1.095	-3.204	-0.002
147	A	274	PHE	0	-0.036	-0.026	2.820	-1.562	4.005	2.010	-1.788	-5.789	-0.008
148	A	275	GLY	0	-0.046	-0.025	5.023	1.844	2.042	-0.001	-0.006	-0.191	0.000
149	A	276	TRP	0	0.062	0.050	2.874	-5.646	-2.672	1.229	-0.995	-3.209	-0.001
150	A	277	SER	0	-0.074	-0.037	5.357	-0.115	-0.017	-0.001	-0.002	-0.095	0.000
151	A	278	VAL	0	0.067	0.021	7.363	-0.202	-0.202	0.000	0.000	0.000	0.000
152	A	279	HIS	0	-0.006	0.006	10.454	0.371	0.371	0.000	0.000	0.000	0.000
153	A	280	ALA	0	0.038	0.028	12.394	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	281	PRO	0	-0.022	0.018	15.825	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	282	SER	0	0.042	-0.013	17.785	0.249	0.249	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.031	-0.013	20.632	0.129	0.129	0.000	0.000	0.000	0.000
157	A	284	ARG	1	0.927	0.967	17.187	8.742	8.742	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.963	0.979	18.429	9.295	9.295	0.000	0.000	0.000	0.000
159	A	286	THR	0	0.023	0.003	13.783	0.011	0.011	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.110	-0.066	12.462	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	288	LEU	0	0.105	0.062	10.398	0.037	0.037	0.000	0.000	0.000	0.000
162	A	289	CYS	0	-0.059	-0.021	8.733	0.084	0.084	0.000	0.000	0.000	0.000
163	A	290	GLY	0	0.020	0.007	10.876	-0.847	-0.847	0.000	0.000	0.000	0.000
164	A	291	THR	0	-0.009	-0.028	14.461	0.020	0.020	0.000	0.000	0.000	0.000
165	A	292	LEU	0	0.006	-0.013	17.434	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	293	ASP	-1	-0.845	-0.921	17.954	-12.644	-12.644	0.000	0.000	0.000	0.000
167	A	294	TYR	0	-0.070	-0.035	14.442	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	295	LEU	0	-0.058	-0.019	17.804	0.072	0.072	0.000	0.000	0.000	0.000
169	A	296	PRO	0	-0.007	0.004	20.505	0.193	0.193	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.053	0.017	23.559	0.156	0.156	0.000	0.000	0.000	0.000
171	A	298	GLU	-1	-0.734	-0.862	23.745	-9.794	-9.794	0.000	0.000	0.000	0.000
172	A	299	MET	0	-0.067	-0.019	17.351	0.019	0.019	0.000	0.000	0.000	0.000
173	A	300	ILE	0	0.012	0.016	23.196	0.196	0.196	0.000	0.000	0.000	0.000
174	A	301	GLU	-1	-0.886	-0.937	24.885	-8.277	-8.277	0.000	0.000	0.000	0.000
175	A	302	GLY	0	-0.045	-0.021	25.111	0.251	0.251	0.000	0.000	0.000	0.000
176	A	303	ARG	1	0.928	0.971	26.102	8.197	8.197	0.000	0.000	0.000	0.000
177	A	304	MET	0	-0.046	-0.021	23.483	-0.256	-0.256	0.000	0.000	0.000	0.000
178	A	305	HIS	0	0.004	-0.009	18.456	-0.261	-0.261	0.000	0.000	0.000	0.000
179	A	306	ASP	-1	-0.806	-0.911	20.230	-9.669	-9.669	0.000	0.000	0.000	0.000
180	A	307	GLU	-1	-0.896	-0.975	18.901	-11.014	-11.014	0.000	0.000	0.000	0.000
181	A	308	LYS	1	0.925	0.969	19.905	9.476	9.476	0.000	0.000	0.000	0.000
182	A	309	VAL	0	-0.048	-0.018	17.926	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	310	ASP	-1	-0.769	-0.882	16.427	-13.565	-13.565	0.000	0.000	0.000	0.000
184	A	311	LEU	0	-0.025	-0.005	19.141	-0.431	-0.431	0.000	0.000	0.000	0.000
185	A	312	TRP	0	0.026	0.019	21.694	0.055	0.055	0.000	0.000	0.000	0.000
186	A	313	SER	0	-0.022	-0.026	17.492	-0.234	-0.234	0.000	0.000	0.000	0.000
187	A	314	LEU	0	0.004	0.001	18.201	-0.519	-0.519	0.000	0.000	0.000	0.000
188	A	315	GLY	0	0.013	-0.006	20.079	-0.220	-0.220	0.000	0.000	0.000	0.000
189	A	316	VAL	0	-0.032	-0.012	18.211	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	317	LEU	0	0.030	0.009	13.646	-0.231	-0.231	0.000	0.000	0.000	0.000
191	A	318	CYS	0	-0.029	0.006	17.669	-0.505	-0.505	0.000	0.000	0.000	0.000
192	A	319	TYR	0	-0.015	-0.021	20.210	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	320	GLU	-1	-0.870	-0.932	14.956	-17.082	-17.082	0.000	0.000	0.000	0.000
194	A	321	PHE	0	-0.039	-0.025	13.149	-0.748	-0.748	0.000	0.000	0.000	0.000
195	A	322	LEU	0	0.012	0.010	17.685	-0.226	-0.226	0.000	0.000	0.000	0.000
196	A	323	VAL	0	-0.052	-0.033	20.899	0.258	0.258	0.000	0.000	0.000	0.000
197	A	324	GLY	0	0.003	0.001	18.007	0.180	0.180	0.000	0.000	0.000	0.000
198	A	325	LYS	1	0.909	0.962	17.418	12.049	12.049	0.000	0.000	0.000	0.000
199	A	326	PRO	0	0.039	0.018	17.462	0.353	0.353	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.007	-0.002	19.876	0.368	0.368	0.000	0.000	0.000	0.000
201	A	328	PHE	0	-0.002	-0.004	22.844	0.449	0.449	0.000	0.000	0.000	0.000
202	A	329	GLU	-1	-0.892	-0.941	19.331	-12.841	-12.841	0.000	0.000	0.000	0.000
203	A	330	ALA	0	-0.041	-0.033	22.944	0.409	0.409	0.000	0.000	0.000	0.000
204	A	331	ASN	0	0.004	-0.001	24.112	-0.406	-0.406	0.000	0.000	0.000	0.000
205	A	332	THR	0	-0.016	-0.007	25.884	0.123	0.123	0.000	0.000	0.000	0.000
206	A	333	TYR	0	0.071	0.023	20.775	0.074	0.074	0.000	0.000	0.000	0.000
207	A	334	GLN	0	0.012	0.004	25.887	-0.138	-0.138	0.000	0.000	0.000	0.000
208	A	335	GLU	-1	-0.801	-0.885	28.712	-8.621	-8.621	0.000	0.000	0.000	0.000
209	A	336	THR	0	0.021	0.025	23.100	0.076	0.076	0.000	0.000	0.000	0.000
210	A	337	TYR	0	-0.024	-0.011	26.499	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	338	LYS	1	0.825	0.892	27.898	8.498	8.498	0.000	0.000	0.000	0.000
212	A	339	ARG	1	0.928	0.960	27.544	9.766	9.766	0.000	0.000	0.000	0.000
213	A	340	ILE	0	0.006	0.030	23.488	0.054	0.054	0.000	0.000	0.000	0.000
214	A	341	SER	0	-0.068	-0.042	27.735	0.153	0.153	0.000	0.000	0.000	0.000
215	A	342	ARG	1	0.886	0.945	30.712	7.954	7.954	0.000	0.000	0.000	0.000
216	A	343	VAL	0	-0.041	-0.013	29.415	0.071	0.071	0.000	0.000	0.000	0.000
217	A	344	GLU	-1	-0.950	-0.978	30.337	-8.285	-8.285	0.000	0.000	0.000	0.000
218	A	345	PHE	0	-0.011	-0.016	27.407	-0.269	-0.269	0.000	0.000	0.000	0.000
219	A	346	THR	0	-0.011	-0.002	28.923	0.240	0.240	0.000	0.000	0.000	0.000
220	A	347	PHE	0	0.028	0.014	26.962	-0.371	-0.371	0.000	0.000	0.000	0.000
221	A	348	PRO	0	-0.006	0.001	25.868	0.311	0.311	0.000	0.000	0.000	0.000
222	A	349	ASP	-1	-0.879	-0.946	29.055	-9.470	-9.470	0.000	0.000	0.000	0.000
223	A	350	PHE	0	-0.063	-0.034	23.570	0.073	0.073	0.000	0.000	0.000	0.000
224	A	351	VAL	0	-0.038	-0.004	25.715	-0.219	-0.219	0.000	0.000	0.000	0.000
225	A	352	THR	0	0.065	0.037	27.737	0.562	0.562	0.000	0.000	0.000	0.000
226	A	353	GLU	-1	-0.885	-0.960	29.716	-9.243	-9.243	0.000	0.000	0.000	0.000
227	A	354	GLY	0	0.006	0.010	31.222	0.053	0.053	0.000	0.000	0.000	0.000
228	A	355	ALA	0	0.032	0.013	26.462	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	356	ARG	1	0.917	0.951	27.808	9.605	9.605	0.000	0.000	0.000	0.000
230	A	357	ASP	-1	-0.841	-0.880	30.003	-9.397	-9.397	0.000	0.000	0.000	0.000
231	A	358	LEU	0	0.012	0.010	25.061	0.076	0.076	0.000	0.000	0.000	0.000
232	A	359	ILE	0	0.017	-0.010	24.225	0.006	0.006	0.000	0.000	0.000	0.000
233	A	360	SER	0	-0.022	-0.022	26.910	0.115	0.115	0.000	0.000	0.000	0.000
234	A	361	ARG	1	0.835	0.926	30.115	9.542	9.542	0.000	0.000	0.000	0.000
235	A	362	LEU	0	-0.011	-0.008	23.713	0.175	0.175	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.043	0.016	23.947	-0.081	-0.081	0.000	0.000	0.000	0.000
237	A	364	LYS	1	0.914	0.970	27.637	9.030	9.030	0.000	0.000	0.000	0.000
238	A	365	HIS	0	0.026	0.003	29.416	-0.070	-0.070	0.000	0.000	0.000	0.000
239	A	366	ASN	0	0.044	0.031	30.000	-0.216	-0.216	0.000	0.000	0.000	0.000
240	A	367	PRO	0	0.079	0.024	26.151	-0.055	-0.055	0.000	0.000	0.000	0.000
241	A	368	SER	0	-0.043	-0.023	27.950	-0.115	-0.115	0.000	0.000	0.000	0.000
242	A	369	GLN	0	-0.044	-0.028	30.035	0.239	0.239	0.000	0.000	0.000	0.000
243	A	370	ARG	1	0.722	0.857	24.603	10.072	10.072	0.000	0.000	0.000	0.000
244	A	371	PRO	0	0.019	0.008	27.538	0.174	0.174	0.000	0.000	0.000	0.000
245	A	372	MET	0	-0.019	-0.019	25.930	-0.225	-0.225	0.000	0.000	0.000	0.000
246	A	373	LEU	0	0.072	0.018	19.639	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	374	ARG	1	0.772	0.839	24.108	9.402	9.402	0.000	0.000	0.000	0.000
248	A	375	GLU	-1	-0.841	-0.918	26.662	-9.242	-9.242	0.000	0.000	0.000	0.000
249	A	376	VAL	0	-0.033	-0.006	23.331	0.045	0.045	0.000	0.000	0.000	0.000
250	A	377	LEU	0	-0.030	-0.026	22.031	-0.128	-0.128	0.000	0.000	0.000	0.000
251	A	378	GLU	-1	-0.790	-0.841	25.845	-9.625	-9.625	0.000	0.000	0.000	0.000
252	A	379	HIS	0	-0.058	-0.035	28.537	0.090	0.090	0.000	0.000	0.000	0.000
253	A	380	PRO	0	0.026	-0.003	29.888	-0.273	-0.273	0.000	0.000	0.000	0.000
254	A	381	TRP	0	-0.047	-0.042	23.238	-0.155	-0.155	0.000	0.000	0.000	0.000
255	A	382	ILE	0	-0.014	-0.010	23.926	-0.377	-0.377	0.000	0.000	0.000	0.000
256	A	383	THR	0	-0.008	-0.011	26.313	-0.465	-0.465	0.000	0.000	0.000	0.000
257	A	384	ALA	0	-0.054	-0.019	28.515	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	385	ASN	0	-0.030	-0.018	24.124	0.000	0.000	0.000	0.000	0.000	0.000
259	A	386	SER	0	-0.055	-0.015	22.660	-0.785	-0.785	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.953	-0.970	19.881	-14.304	-14.304	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1389:HPM)