FMO DATABASE

FMODB ID: X66ZX

Calculation Name: 3H0Z-B-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-n-(2-chlorophenyl)benzamide

ligand 3-letter code: 45B

PDB ID: 3H0Z

Chain ID: B

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	-3823741.732075
FMO2-HF: Nuclear repulsion	3716855.547888
FMO2-HF: Total energy	-106886.184187
FMO2-MP2: Total energy	-107201.674555

3D Structure

Snapshot

Ligand structure

45B

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.
-124.649	-80.625	69.722	-31.183	-82.561	0.017

Interactive mode: IFIE and PIEDA for fragment #261(B:1:45B)

Summations of interaction energy for fragment #261(B:1:45B)

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.
-124.649	-80.625	69.722	-31.183	-82.561	-0.017

Interaction energy analysis for fragmet #261(B:1:45B)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.010

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	B	128	TRP	1	0.851	0.912	14.240	0.159	0.159	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.094	0.050	17.185	-0.001	-0.001	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.019	-0.005	14.285	0.000	0.000	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.923	-0.951	16.264	0.201	0.201	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.803	-0.896	15.951	0.017	0.017	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.078	-0.048	11.555	-0.058	-0.058	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.969	-0.972	14.135	0.476	0.476	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.030	-0.022	11.411	0.027	0.027	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.026	0.017	11.115	-0.093	-0.093	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.950	0.972	3.133	-3.141	-2.193	0.018	-0.293	-0.672	0.003
11	B	138	PRO	0	0.032	-0.008	7.473	0.212	0.212	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.067	-0.013	2.822	-6.283	-1.177	2.119	-1.697	-5.528	0.024
13	B	140	GLY	0	0.053	0.022	2.489	-1.715	1.084	0.702	-1.143	-2.358	-0.004
14	B	141	LYS	1	0.844	0.919	3.348	-6.140	-5.429	0.008	0.111	-0.831	0.000
15	B	142	GLY	0	0.069	0.035	2.662	-4.551	-0.509	3.833	-3.399	-4.476	0.009
16	B	143	LYS	1	0.839	0.939	2.227	-3.274	-1.249	2.946	-0.459	-4.511	0.017
17	B	144	PHE	0	-0.001	-0.003	2.414	-1.768	-0.892	1.270	0.726	-2.872	-0.010
18	B	145	GLY	0	0.020	0.019	4.390	-0.071	0.078	0.000	-0.030	-0.119	0.000
19	B	146	ASN	0	-0.062	-0.046	6.726	1.297	1.297	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.011	0.022	2.267	-2.845	-1.742	4.044	-1.087	-4.059	0.007
21	B	148	TYR	0	0.034	0.028	5.182	0.767	0.960	-0.001	-0.004	-0.188	0.000
22	B	149	LEU	0	0.025	0.016	5.806	-0.023	-0.023	0.000	0.000	0.000	0.000
23	B	150	ALA	0	-0.002	-0.002	7.412	-0.196	-0.196	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.985	1.014	9.009	-0.424	-0.424	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.783	-0.849	11.711	-0.103	-0.103	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.859	0.915	13.649	-0.299	-0.299	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.044	-0.002	17.167	0.031	0.031	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.031	-0.054	14.920	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.905	0.946	15.420	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.019	0.014	11.085	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.024	-0.015	7.373	0.123	0.123	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.031	-0.020	5.911	-0.335	-0.335	0.000	0.000	0.000	0.000
33	B	160	ALA	0	-0.005	-0.010	2.456	0.049	0.354	2.055	-0.834	-1.526	0.003
34	B	161	LEU	0	0.022	0.020	4.247	-0.720	-0.561	0.000	-0.025	-0.134	0.000
35	B	162	LYS	1	0.938	0.967	4.609	2.017	2.403	-0.001	-0.011	-0.374	0.000
36	B	163	VAL	0	-0.010	-0.006	6.522	-0.457	-0.457	0.000	0.000	0.000	0.000
37	B	164	LEU	0	0.004	0.008	8.359	0.273	0.273	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.021	-0.005	11.561	-0.091	-0.091	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.949	0.985	14.550	-0.117	-0.117	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.057	0.036	17.441	-0.049	-0.049	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.025	-0.035	11.393	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	169	LEU	0	0.046	0.011	13.239	-0.075	-0.075	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.889	-0.910	15.304	-0.113	-0.113	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.889	0.931	16.760	-0.024	-0.024	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.047	-0.025	13.039	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.042	0.049	14.943	-0.062	-0.062	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.031	-0.008	12.730	0.009	0.009	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.915	-0.965	15.371	-0.211	-0.211	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.011	-0.025	17.658	-0.042	-0.042	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.002	0.012	14.038	0.057	0.057	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.052	0.035	11.012	-0.059	-0.059	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.945	0.963	14.127	0.267	0.267	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.997	1.015	16.608	0.669	0.669	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.878	-0.959	11.056	-1.587	-1.587	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.002	-0.008	11.056	-0.093	-0.093	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.912	-0.951	13.047	-0.553	-0.553	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.028	-0.005	15.150	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	185	GLN	0	-0.018	-0.038	7.931	0.152	0.152	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.072	-0.022	12.650	0.007	0.007	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.006	-0.010	13.673	0.001	0.001	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.088	-0.029	13.419	0.056	0.056	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.842	0.903	14.131	0.886	0.886	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.070	0.019	13.541	0.004	0.004	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.046	0.036	12.551	-0.176	-0.176	0.000	0.000	0.000	0.000
65	B	192	ASN	0	-0.008	0.016	11.843	-0.045	-0.045	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.032	-0.019	10.183	-0.078	-0.078	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.034	-0.006	2.837	-1.439	-0.097	0.821	-0.501	-1.661	0.001
68	B	195	ARG	1	0.963	0.992	7.200	1.618	1.618	0.000	0.000	0.000	0.000
69	B	196	LEU	0	-0.005	0.018	7.006	-0.236	-0.236	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.048	-0.045	7.394	0.166	0.166	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.015	0.001	10.738	0.130	0.130	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.009	0.002	10.925	-0.035	-0.035	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.013	0.005	12.721	0.025	0.025	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.008	-0.006	14.614	0.054	0.054	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.757	-0.872	17.120	0.338	0.338	0.000	0.000	0.000	0.000
76	B	203	ALA	0	0.013	-0.003	19.715	-0.033	-0.033	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.053	-0.049	19.991	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.898	0.951	14.866	-0.538	-0.538	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.008	-0.001	12.510	-0.078	-0.078	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.044	-0.017	10.693	0.185	0.185	0.000	0.000	0.000	0.000
81	B	208	LEU	0	0.003	-0.002	6.907	-0.110	-0.110	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.007	0.010	7.101	0.182	0.182	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.008	-0.017	2.637	-1.543	-0.156	0.420	-0.586	-1.221	0.006
84	B	211	GLU	-1	-0.834	-0.912	4.751	-2.800	-2.510	-0.001	-0.046	-0.244	0.000
85	B	212	TYR	0	-0.034	-0.020	2.560	-10.648	-4.987	1.940	-2.702	-4.898	-0.010
86	B	213	ALA	0	0.066	0.030	2.416	-4.481	-2.224	2.307	-1.442	-3.123	0.015
87	B	214	PRO	0	-0.011	-0.019	1.928	-18.306	-16.682	6.331	-4.032	-3.923	-0.055
88	B	215	LEU	0	-0.020	0.003	3.471	-2.578	-0.821	0.047	-0.601	-1.204	-0.004
89	B	216	GLY	0	-0.031	0.006	2.121	-6.150	-2.244	5.281	-3.887	-5.300	0.003
90	B	217	THR	0	0.007	-0.010	2.666	-5.251	-2.631	3.161	0.609	-6.390	0.007
91	B	218	VAL	0	0.082	0.039	4.555	-1.497	-1.064	-0.001	-0.035	-0.397	0.000
92	B	219	TYR	0	0.018	-0.004	2.853	-4.615	-1.709	2.378	-1.245	-4.039	-0.016
93	B	220	ARG	1	0.897	0.962	2.026	-7.243	-7.074	4.584	-1.016	-3.736	0.005
94	B	221	GLU	-1	-0.880	-0.953	3.135	-11.541	-9.010	0.198	-1.348	-1.380	-0.011
95	B	222	LEU	0	0.051	0.025	5.926	0.214	0.214	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.041	-0.030	5.998	0.762	0.762	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.843	0.933	1.706	3.668	-7.193	16.342	-2.378	-3.102	0.009
98	B	225	LEU	0	0.004	0.003	7.394	0.021	0.021	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.056	0.009	10.293	0.001	0.001	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.923	0.947	13.080	0.214	0.214	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.056	-0.021	8.863	-0.055	-0.055	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.850	-0.933	13.854	-0.698	-0.698	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.830	-0.930	16.423	-0.529	-0.529	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.054	0.035	16.611	-0.067	-0.067	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.936	0.994	7.158	1.817	1.817	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.049	-0.039	14.574	-0.110	-0.110	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.017	0.005	16.386	-0.064	-0.064	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.052	0.034	15.593	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.014	-0.007	9.336	-0.042	-0.042	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.045	-0.023	15.637	-0.072	-0.072	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.030	-0.007	18.150	0.012	0.012	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.826	-0.936	14.574	-1.811	-1.811	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.019	-0.024	11.946	-0.063	-0.063	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.013	0.016	15.405	0.022	0.022	0.000	0.000	0.000	0.000
115	B	242	ASN	0	-0.023	-0.016	18.528	0.024	0.024	0.000	0.000	0.000	0.000
116	B	243	ALA	0	0.032	0.016	14.093	0.050	0.050	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.014	-0.003	14.729	0.007	0.007	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.000	0.002	17.404	0.108	0.108	0.000	0.000	0.000	0.000
119	B	246	TYR	0	0.010	0.013	16.323	0.066	0.066	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.043	-0.001	15.576	0.016	0.016	0.000	0.000	0.000	0.000
121	B	248	HIS	0	-0.029	-0.029	18.356	0.102	0.102	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.089	-0.053	21.469	0.064	0.064	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.900	0.949	19.516	0.847	0.847	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.922	0.966	21.568	0.568	0.568	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.044	-0.009	15.834	0.010	0.010	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.028	0.003	18.299	-0.035	-0.035	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.050	-0.029	14.812	-0.092	-0.092	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.913	0.962	11.205	1.533	1.533	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.809	-0.910	8.662	-1.835	-1.835	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.024	-0.006	8.836	-0.443	-0.443	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.916	0.966	7.292	2.112	2.112	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.096	0.063	6.425	-0.518	-0.518	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.911	-0.976	2.936	-4.416	-1.703	0.855	-0.708	-2.861	0.002
134	B	261	ASN	0	-0.152	-0.092	2.513	-8.866	-5.972	1.009	-1.491	-2.412	-0.022
135	B	262	LEU	0	0.041	0.040	4.634	-0.217	0.000	-0.001	-0.012	-0.204	0.000
136	B	263	LEU	0	-0.035	-0.033	2.602	-3.442	-0.398	7.054	-1.552	-8.546	0.004
137	B	264	LEU	0	0.010	0.014	5.291	0.263	0.263	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.016	-0.020	5.383	-1.451	-1.451	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.040	-0.040	7.608	-0.382	-0.382	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.022	-0.007	9.311	0.207	0.207	0.000	0.000	0.000	0.000
141	B	268	GLY	0	-0.023	-0.002	8.632	0.159	0.159	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.812	-0.890	9.563	-2.274	-2.274	0.000	0.000	0.000	0.000
143	B	270	LEU	0	-0.001	0.018	9.618	-0.533	-0.533	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.819	0.887	7.322	2.815	2.815	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.010	0.007	7.281	-0.487	-0.487	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.024	-0.010	3.846	-0.545	-0.213	0.004	-0.065	-0.272	0.000
147	B	274	ASP	-1	-0.889	-0.935	5.333	-1.645	-1.645	0.000	0.000	0.000	0.000
148	B	275	PHE	0	0.014	0.006	6.885	-0.303	-0.303	0.000	0.000	0.000	0.000
149	B	276	GLY	0	-0.025	-0.017	7.199	-0.110	-0.110	0.000	0.000	0.000	0.000
150	B	277	TRP	0	0.012	0.011	6.525	0.376	0.376	0.000	0.000	0.000	0.000
151	B	278	SER	0	-0.008	-0.037	6.340	-0.357	-0.357	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.047	-0.010	7.275	0.083	0.083	0.000	0.000	0.000	0.000
153	B	280	HIS	0	0.052	0.005	7.607	0.153	0.153	0.000	0.000	0.000	0.000
154	B	281	ALA	0	0.008	0.009	9.989	-0.051	-0.051	0.000	0.000	0.000	0.000
155	B	282	PRO	0	-0.005	-0.003	11.973	-0.063	-0.063	0.000	0.000	0.000	0.000
156	B	283	SER	0	0.057	0.022	13.311	-0.065	-0.065	0.000	0.000	0.000	0.000
157	B	284	SER	0	0.050	0.038	14.786	-0.025	-0.025	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.974	0.991	8.378	0.125	0.125	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.823	0.925	8.836	-0.027	-0.027	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.059	0.018	9.658	-0.116	-0.116	0.000	0.000	0.000	0.000
161	B	288	THR	0	0.015	0.000	11.716	-0.073	-0.073	0.000	0.000	0.000	0.000
162	B	289	LEU	0	-0.006	-0.007	6.201	-0.088	-0.088	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.086	-0.015	7.361	-0.276	-0.276	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.036	0.007	9.856	-0.080	-0.080	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.051	-0.018	9.014	0.106	0.106	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.050	0.008	11.874	-0.034	-0.034	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.877	-0.922	11.689	-0.871	-0.871	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.079	-0.105	9.595	-0.055	-0.055	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.039	-0.014	14.930	-0.015	-0.015	0.000	0.000	0.000	0.000
170	B	297	PRO	0	-0.012	0.002	17.532	0.045	0.045	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.031	-0.002	21.043	0.017	0.017	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.809	-0.922	24.117	-0.578	-0.578	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.005	0.010	18.977	0.002	0.002	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.018	0.000	19.993	0.026	0.026	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.867	-0.908	22.600	-0.362	-0.362	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.034	0.006	25.532	0.030	0.030	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.895	0.947	27.013	0.392	0.392	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.019	-0.010	27.236	-0.017	-0.017	0.000	0.000	0.000	0.000
179	B	306	HIS	0	-0.006	-0.004	21.869	0.024	0.024	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.848	-0.932	23.802	-0.535	-0.535	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.898	-0.972	21.681	-0.664	-0.664	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.867	0.937	21.385	0.505	0.505	0.000	0.000	0.000	0.000
183	B	310	VAL	0	0.008	0.014	18.709	0.003	0.003	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.769	-0.885	16.584	-1.162	-1.162	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.044	-0.021	18.403	-0.045	-0.045	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.064	0.040	18.685	0.038	0.038	0.000	0.000	0.000	0.000
187	B	314	SER	0	-0.009	-0.007	15.016	-0.017	-0.017	0.000	0.000	0.000	0.000
188	B	315	LEU	0	-0.004	0.001	16.473	-0.030	-0.030	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.019	0.013	17.779	0.022	0.022	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.025	-0.017	14.699	0.030	0.030	0.000	0.000	0.000	0.000
191	B	318	LEU	0	0.000	-0.008	11.170	0.019	0.019	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.020	0.005	14.857	0.048	0.048	0.000	0.000	0.000	0.000
193	B	320	TYR	0	-0.001	-0.009	16.742	0.051	0.051	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.821	-0.881	9.779	-0.958	-0.958	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.037	-0.024	10.756	0.022	0.022	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.016	0.016	14.696	0.058	0.058	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.086	-0.048	16.670	0.073	0.073	0.000	0.000	0.000	0.000
198	B	325	GLY	0	0.013	0.007	13.496	0.071	0.071	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.924	0.968	12.178	0.378	0.378	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.080	0.036	11.567	0.034	0.034	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.002	0.005	14.534	0.059	0.059	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.021	-0.028	17.717	0.060	0.060	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.922	-0.944	11.959	-0.668	-0.668	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.034	-0.022	16.270	0.073	0.073	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.001	-0.001	16.078	-0.050	-0.050	0.000	0.000	0.000	0.000
206	B	333	THR	0	-0.021	-0.011	17.088	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.030	0.014	17.015	-0.015	-0.015	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.008	-0.012	18.710	-0.028	-0.028	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.848	-0.924	21.307	-0.272	-0.272	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.042	0.018	16.299	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.008	0.014	19.583	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.929	0.958	21.709	0.247	0.247	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.881	0.949	20.103	0.398	0.398	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.021	0.033	17.797	0.011	0.011	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.097	-0.084	22.256	0.009	0.009	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.841	0.911	25.476	0.289	0.289	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.015	-0.002	24.409	0.010	0.010	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.919	-0.961	24.648	-0.279	-0.279	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.054	-0.029	22.065	-0.016	-0.016	0.000	0.000	0.000	0.000
220	B	347	THR	0	-0.008	-0.002	23.491	0.021	0.021	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.025	0.004	23.185	-0.018	-0.018	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.017	0.008	21.294	0.027	0.027	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.902	-0.955	24.486	-0.203	-0.203	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.036	-0.032	19.985	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.022	0.010	22.081	-0.021	-0.021	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.059	0.022	24.762	0.024	0.024	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.910	-0.973	27.219	-0.297	-0.297	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.013	0.009	28.364	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.058	0.019	23.550	-0.024	-0.024	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.877	0.945	25.205	0.283	0.283	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.876	-0.918	26.989	-0.418	-0.418	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.011	0.013	23.369	-0.011	-0.011	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.007	-0.016	21.074	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	361	SER	0	0.008	-0.001	23.909	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.883	0.946	26.890	0.432	0.432	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.022	-0.014	21.591	0.003	0.003	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.046	-0.006	20.504	-0.026	-0.026	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.947	0.990	24.588	0.422	0.422	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.022	0.000	26.975	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	367	ASN	0	-0.007	-0.003	28.302	-0.024	-0.024	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.092	0.029	26.712	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	369	SER	0	0.000	-0.001	28.086	-0.018	-0.018	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.069	-0.031	30.787	0.002	0.002	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.788	0.915	24.002	0.587	0.587	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.064	0.049	25.925	0.013	0.013	0.000	0.000	0.000	0.000
246	B	373	MET	0	-0.076	-0.053	26.221	-0.040	-0.040	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.031	0.013	20.190	0.005	0.005	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.935	0.955	24.050	0.651	0.651	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.807	-0.897	26.996	-0.472	-0.472	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.057	-0.023	21.999	0.013	0.013	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.030	-0.031	21.767	0.003	0.003	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.932	-0.951	25.257	-0.492	-0.492	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.073	-0.020	27.204	0.019	0.019	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.039	0.011	28.344	-0.019	-0.019	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.018	-0.015	20.587	-0.022	-0.022	0.000	0.000	0.000	0.000
256	B	383	ILE	0	0.012	0.010	22.405	-0.016	-0.016	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.079	-0.040	24.137	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.048	-0.025	26.146	0.006	0.006	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.092	-0.053	21.091	0.030	0.030	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.878	-0.894	19.824	-0.867	-0.867	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:1:45B)