FMO DATABASE

FMODB ID: XVR1X

Calculation Name: 3UO6-B-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0BY

PDB ID: 3UO6

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3751779.879742
FMO2-HF: Nuclear repulsion	3645773.84479
FMO2-HF: Total energy	-106006.034952
FMO2-MP2: Total energy	-106319.329095

3D Structure

Snapshot

Ligand structure

0BY

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.
-236.007	-215.543	89.076	-38.604	-70.939	-0.060

Interactive mode: IFIE and PIEDA for fragment #261(B:2:0BY)

Summations of interaction energy for fragment #261(B:2:0BY)

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.
-236.007	-215.543	89.076	-38.604	-70.939	0.06

Interaction energy analysis for fragmet #261(B:2:0BY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.939 / q_NPA : -0.987

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	0.810	0.902	15.294	-12.729	-12.729	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.122	0.050	18.062	-0.300	-0.300	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.028	0.010	14.526	0.364	0.364	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.915	-0.956	16.775	13.096	13.096	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.867	-0.931	17.104	12.760	12.760	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.097	-0.059	12.045	0.419	0.419	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.960	-0.964	14.705	16.713	16.713	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.046	-0.034	11.274	1.253	1.253	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.019	0.009	10.391	-0.833	-0.833	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.920	0.957	2.314	-91.610	-85.459	1.448	-4.266	-3.333	0.060
11	B	138	PRO	0	-0.026	-0.020	6.791	0.120	0.120	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.074	-0.040	2.473	-4.438	2.071	3.804	-2.708	-7.605	0.036
13	B	140	GLY	0	0.076	0.012	2.348	9.408	12.926	1.728	-2.194	-3.052	0.002
14	B	141	LYS	1	0.862	0.928	3.165	-31.539	-32.059	0.040	0.866	-0.386	0.001
15	B	142	GLY	0	0.082	0.039	6.506	-0.125	-0.125	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.927	0.962	8.381	-15.759	-15.759	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.015	-0.002	11.285	-0.819	-0.819	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.010	0.027	10.660	-0.997	-0.997	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.018	-0.008	7.040	1.739	1.739	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.057	0.036	2.537	-6.712	-3.566	1.405	-1.163	-3.388	0.012
21	B	148	TYR	0	-0.002	0.016	4.813	4.977	5.197	-0.001	-0.007	-0.212	0.000
22	B	149	LEU	0	0.044	0.030	5.624	-0.512	-0.512	0.000	0.000	0.000	0.000
23	B	150	ALA	0	0.001	0.002	7.758	-2.307	-2.307	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.933	0.973	9.622	-19.116	-19.116	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.843	-0.919	12.018	13.427	13.427	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.978	0.983	14.343	-13.712	-13.712	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.020	0.009	17.773	0.028	0.028	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.038	-0.031	15.609	0.272	0.272	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.965	0.988	16.148	-13.573	-13.573	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.003	0.014	9.315	0.879	0.879	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.011	-0.009	7.539	0.119	0.119	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.042	-0.022	6.279	-0.756	-0.756	0.000	0.000	0.000	0.000
33	B	160	ALA	0	0.002	-0.003	3.200	1.837	2.853	0.283	-0.478	-0.820	0.004
34	B	161	LEU	0	0.015	0.005	5.141	-3.231	-3.089	-0.001	-0.004	-0.138	0.000
35	B	162	LYS	1	0.911	0.977	3.790	-22.530	-22.141	0.001	-0.054	-0.337	0.000
36	B	163	VAL	0	-0.017	-0.011	6.875	-2.120	-2.120	0.000	0.000	0.000	0.000
37	B	164	LEU	0	0.002	-0.008	9.526	0.671	0.671	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.029	-0.024	11.933	-0.751	-0.751	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.896	0.942	15.281	-13.114	-13.114	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.070	0.031	17.323	-0.415	-0.415	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.115	-0.068	16.010	-0.516	-0.516	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.035	0.004	13.663	0.200	0.200	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.833	-0.911	17.558	11.103	11.103	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.887	0.954	21.008	-12.311	-12.311	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.070	-0.039	17.939	-0.226	-0.226	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.029	0.035	19.968	-0.019	-0.019	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.052	-0.002	15.948	-0.175	-0.175	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.837	-0.951	17.946	11.765	11.765	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.025	0.003	18.490	0.384	0.384	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.003	0.011	17.206	-0.184	-0.184	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.051	0.020	12.732	0.339	0.339	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.847	0.919	15.546	-11.978	-11.978	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.931	0.965	17.988	-10.226	-10.226	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.791	-0.896	13.354	12.970	12.970	0.000	0.000	0.000	0.000
55	B	182	VAL	0	-0.045	-0.018	12.490	0.223	0.223	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.979	-0.972	14.103	10.371	10.371	0.000	0.000	0.000	0.000
57	B	184	ILE	0	0.059	0.025	14.333	0.025	0.025	0.000	0.000	0.000	0.000
58	B	185	GLN	0	-0.021	-0.036	9.696	0.212	0.212	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.095	-0.031	12.817	0.209	0.209	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.004	0.002	14.230	0.028	0.028	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.069	-0.018	13.487	-0.293	-0.293	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.869	0.907	13.173	-12.010	-12.010	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.058	0.039	12.522	-0.080	-0.080	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.031	0.022	11.624	0.656	0.656	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.018	-0.016	10.871	0.150	0.150	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.049	0.004	9.940	0.746	0.746	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.051	-0.012	2.399	-1.085	-0.145	1.295	-0.458	-1.777	-0.002
68	B	195	ARG	1	0.984	0.997	6.556	-15.442	-15.442	0.000	0.000	0.000	0.000
69	B	196	LEU	0	-0.016	-0.008	6.802	0.845	0.845	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.067	-0.027	7.381	-0.731	-0.731	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.043	0.007	10.612	-0.933	-0.933	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.004	-0.004	11.365	0.757	0.757	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.000	0.006	13.265	-0.732	-0.732	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.015	-0.006	15.270	0.966	0.966	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.753	-0.857	17.775	13.356	13.356	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.028	-0.025	20.315	-0.539	-0.539	0.000	0.000	0.000	0.000
77	B	204	THR	0	0.048	0.008	18.849	0.037	0.037	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.901	0.967	14.750	-15.376	-15.376	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.025	-0.012	13.493	-0.672	-0.672	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.032	-0.012	11.351	1.345	1.345	0.000	0.000	0.000	0.000
81	B	208	LEU	0	-0.020	-0.012	7.500	-0.860	-0.860	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.034	-0.004	7.883	1.439	1.439	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.011	-0.008	3.175	-1.620	-1.017	0.028	-0.090	-0.542	-0.001
84	B	211	GLU	-1	-0.743	-0.860	4.519	20.886	21.193	-0.001	-0.054	-0.253	0.000
85	B	212	TYR	0	-0.040	-0.022	2.448	-12.596	-5.722	3.137	-3.577	-6.434	-0.013
86	B	213	ALA	0	0.049	0.016	1.954	-8.930	-13.404	13.795	-4.152	-5.168	0.031
87	B	214	PRO	0	-0.003	-0.001	1.562	-5.674	-23.908	34.839	-10.603	-6.002	-0.075
88	B	215	LEU	0	-0.010	0.006	2.971	3.439	5.326	0.285	-0.870	-1.302	-0.009
89	B	216	GLY	0	-0.012	0.024	2.642	3.954	5.718	4.853	-2.970	-3.647	0.008
90	B	217	THR	0	0.018	0.002	2.669	-7.510	-7.964	1.387	2.349	-3.282	0.003
91	B	218	VAL	0	0.071	0.037	5.592	1.091	1.091	0.000	0.000	0.000	0.000
92	B	219	TYR	0	0.036	0.022	6.103	-1.666	-1.666	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.913	0.972	4.812	-41.654	-41.480	-0.001	-0.007	-0.166	0.000
94	B	221	GLU	-1	-0.870	-0.945	7.679	22.761	22.761	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.048	0.010	9.624	-1.824	-1.824	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.037	-0.013	10.139	-0.703	-0.703	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.798	0.897	9.250	-27.547	-27.547	0.000	0.000	0.000	0.000
98	B	225	LEU	0	-0.016	-0.004	12.051	-0.950	-0.950	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.047	-0.006	14.766	-1.603	-1.603	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.959	0.974	16.631	-14.100	-14.100	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.063	-0.021	12.833	0.658	0.658	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.782	-0.893	18.498	13.931	13.931	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.810	-0.897	20.840	11.834	11.834	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.025	0.025	21.884	0.377	0.377	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.886	0.971	14.460	-19.812	-19.812	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.015	-0.059	17.782	0.426	0.426	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.018	0.018	18.579	0.201	0.201	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.102	0.048	17.201	-0.404	-0.404	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.077	-0.034	13.083	0.065	0.065	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.037	-0.017	15.634	0.031	0.031	0.000	0.000	0.000	0.000
111	B	238	THR	0	-0.033	-0.021	17.890	-0.344	-0.344	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.870	-0.951	14.555	17.371	17.371	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.024	-0.026	11.401	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	241	ALA	0	-0.001	-0.003	14.927	-0.318	-0.318	0.000	0.000	0.000	0.000
115	B	242	ASN	0	-0.009	-0.011	17.769	-0.901	-0.901	0.000	0.000	0.000	0.000
116	B	243	ALA	0	0.005	0.024	13.520	-0.351	-0.351	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.074	0.029	14.020	-0.415	-0.415	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.014	0.023	16.750	-0.590	-0.590	0.000	0.000	0.000	0.000
119	B	246	TYR	0	-0.021	-0.006	16.084	-0.384	-0.384	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.066	-0.016	14.832	-0.115	-0.115	0.000	0.000	0.000	0.000
121	B	248	HIS	0	0.104	0.049	17.651	-0.305	-0.305	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.083	-0.041	20.795	-0.350	-0.350	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.882	0.928	18.698	-10.743	-10.743	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.861	0.921	21.184	-9.045	-9.045	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.037	-0.017	15.203	0.132	0.132	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.003	0.003	17.690	0.133	0.133	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.037	-0.018	14.701	0.210	0.210	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.857	0.940	10.739	-14.211	-14.211	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.913	-0.967	9.216	16.454	16.454	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.023	-0.035	8.603	1.157	1.157	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.917	0.990	7.132	-19.495	-19.495	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.066	0.023	7.363	1.177	1.177	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.912	-0.977	4.529	23.853	24.056	-0.001	-0.050	-0.153	0.000
134	B	261	ASN	0	-0.106	-0.049	2.400	-6.565	-4.102	1.283	-1.416	-2.331	-0.022
135	B	262	LEU	0	0.032	0.030	4.293	-0.209	0.124	0.005	-0.038	-0.299	0.000
136	B	263	LEU	0	-0.032	-0.044	2.562	0.070	-0.019	12.215	-2.128	-9.998	0.004
137	B	264	LEU	0	0.021	0.018	5.554	-3.631	-3.631	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.055	-0.043	5.498	2.183	2.183	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.106	-0.081	7.200	0.586	0.586	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.020	-0.012	9.208	0.644	0.644	0.000	0.000	0.000	0.000
141	B	268	GLY	0	0.016	-0.005	10.962	1.185	1.185	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.789	-0.842	9.746	20.860	20.860	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.068	0.042	9.667	2.195	2.195	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.816	0.872	6.433	-21.570	-21.570	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.013	0.018	6.911	1.908	1.908	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.038	-0.016	3.003	-0.846	-0.792	1.844	-0.618	-1.281	-0.002
147	B	274	ASP	-1	-0.783	-0.885	4.850	15.490	15.627	-0.001	-0.023	-0.114	0.000
148	B	275	PHE	0	-0.013	-0.022	5.901	0.977	1.088	-0.001	0.000	-0.109	0.000
149	B	276	GLY	0	-0.052	-0.024	7.812	-0.355	-0.355	0.000	0.000	0.000	0.000
150	B	277	TRP	0	0.031	-0.005	7.124	1.184	1.184	0.000	0.000	0.000	0.000
151	B	278	SER	0	-0.020	-0.014	6.138	1.037	1.037	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.018	0.019	2.725	-2.828	-1.036	3.506	-1.208	-4.090	0.018
153	B	280	HIS	0	0.057	0.030	2.998	-4.675	-2.908	0.501	-0.798	-1.470	-0.004
154	B	281	ALA	0	0.065	0.050	2.711	-5.383	-2.093	1.392	-1.775	-2.907	0.009
155	B	282	PRO	0	-0.072	-0.015	3.759	-9.342	-8.897	0.009	-0.110	-0.343	0.000
156	B	283	SER	0	0.023	-0.011	6.325	2.569	2.569	0.000	0.000	0.000	0.000
157	B	284	SER	0	-0.008	-0.001	8.812	-3.218	-3.218	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.982	0.984	11.538	-20.341	-20.341	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.910	0.957	12.399	-17.023	-17.023	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.081	0.054	11.757	-1.133	-1.133	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.019	-0.035	10.955	0.972	0.972	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.054	-0.001	10.127	0.643	0.643	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.117	-0.072	13.120	-0.417	-0.417	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.053	0.076	12.245	0.086	0.086	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.005	-0.008	12.887	0.075	0.075	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.041	-0.001	14.338	0.044	0.044	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.883	-0.920	15.021	14.003	14.003	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.026	-0.100	12.123	-0.240	-0.240	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.065	-0.024	15.301	-0.217	-0.217	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.060	0.028	17.571	-0.225	-0.225	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.016	0.008	20.845	-0.056	-0.056	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.760	-0.877	23.209	9.932	9.932	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.005	-0.004	18.182	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.050	-0.023	20.613	-0.062	-0.062	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.941	-0.966	22.560	8.910	8.910	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.029	0.009	24.692	-0.291	-0.291	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.835	0.895	25.577	-9.202	-9.202	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.035	-0.011	25.450	0.267	0.267	0.000	0.000	0.000	0.000
179	B	306	HIS	0	0.024	0.020	19.805	-0.254	-0.254	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.868	-0.946	23.787	9.453	9.453	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.875	-0.974	21.172	9.946	9.946	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.808	0.910	20.903	-8.775	-8.775	0.000	0.000	0.000	0.000
183	B	310	VAL	0	0.037	0.023	18.056	0.059	0.059	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.782	-0.891	15.987	13.181	13.181	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.034	-0.026	17.811	0.428	0.428	0.000	0.000	0.000	0.000
186	B	313	TRP	0	-0.010	0.011	18.595	-0.218	-0.218	0.000	0.000	0.000	0.000
187	B	314	SER	0	0.019	0.000	14.704	0.072	0.072	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.014	0.010	16.540	0.349	0.349	0.000	0.000	0.000	0.000
189	B	316	GLY	0	-0.002	0.008	17.496	0.173	0.173	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.039	-0.024	15.649	0.007	0.007	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.007	-0.006	11.392	0.325	0.325	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.034	0.005	15.273	0.334	0.334	0.000	0.000	0.000	0.000
193	B	320	TYR	0	0.007	-0.003	18.328	0.047	0.047	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.786	-0.848	13.099	18.299	18.299	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.028	-0.014	12.363	0.536	0.536	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.014	0.016	16.768	0.152	0.152	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.081	-0.043	19.945	-0.276	-0.276	0.000	0.000	0.000	0.000
198	B	325	GLY	0	-0.011	-0.006	17.069	-0.089	-0.089	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.918	0.959	16.310	-12.172	-12.172	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.048	0.022	15.521	-0.526	-0.526	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.017	-0.011	17.776	-0.289	-0.289	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.004	-0.021	20.043	-0.451	-0.451	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.928	-0.944	18.032	14.317	14.317	0.000	0.000	0.000	0.000
204	B	331	ALA	0	0.013	0.001	20.278	-0.554	-0.554	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.056	-0.029	21.322	0.056	0.056	0.000	0.000	0.000	0.000
206	B	333	THR	0	-0.009	-0.007	23.113	-0.104	-0.104	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.080	0.043	17.742	0.181	0.181	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.010	0.001	22.685	0.206	0.206	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.922	-0.965	25.824	9.533	9.533	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.048	0.032	19.757	-0.082	-0.082	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.017	0.004	23.119	-0.136	-0.136	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.901	0.945	24.431	-9.162	-9.162	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.861	0.914	24.538	-9.686	-9.686	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.050	0.046	20.117	-0.209	-0.209	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.023	-0.003	24.187	-0.301	-0.301	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.846	0.921	27.002	-8.725	-8.725	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.042	-0.030	26.161	-0.156	-0.156	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.841	-0.895	27.298	8.768	8.768	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.017	-0.013	24.625	0.339	0.339	0.000	0.000	0.000	0.000
220	B	347	THR	0	-0.006	-0.001	26.559	-0.222	-0.222	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.018	0.004	24.993	0.323	0.323	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.020	0.016	24.828	-0.342	-0.342	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.846	-0.921	28.001	10.199	10.199	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.029	-0.040	23.918	-0.066	-0.066	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.061	-0.007	25.081	0.115	0.115	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.070	0.047	27.604	-0.600	-0.600	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.824	-0.936	28.669	8.775	8.775	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.025	0.013	29.847	-0.027	-0.027	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.023	0.016	24.887	0.123	0.123	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.827	0.915	25.999	-9.736	-9.736	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.823	-0.901	27.816	8.913	8.913	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.013	0.014	22.992	-0.105	-0.105	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.030	0.009	22.359	0.024	0.024	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.025	-0.026	24.469	-0.095	-0.095	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.781	0.888	27.611	-9.142	-9.142	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.008	-0.011	21.153	-0.144	-0.144	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.060	-0.011	20.707	0.062	0.062	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.893	0.962	24.598	-9.145	-9.145	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.010	0.004	26.607	0.041	0.041	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.001	-0.013	27.929	0.128	0.128	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.092	0.045	26.198	0.039	0.039	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.010	-0.006	27.490	0.105	0.105	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.033	-0.023	30.225	-0.172	-0.172	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.726	0.862	23.639	-10.036	-10.036	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.037	0.031	25.708	-0.161	-0.161	0.000	0.000	0.000	0.000
246	B	373	MET	0	0.013	0.003	25.696	0.165	0.165	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.031	-0.001	19.765	0.025	0.025	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.986	0.984	23.514	-8.488	-8.488	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.844	-0.919	25.914	8.850	8.850	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.045	-0.018	21.514	-0.016	-0.016	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.034	-0.025	21.255	0.067	0.067	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.942	-0.971	24.837	8.853	8.853	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.051	0.003	26.839	-0.106	-0.106	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.030	0.003	28.655	0.165	0.165	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.060	-0.046	22.495	0.116	0.116	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.046	-0.013	22.566	0.335	0.335	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.005	-0.015	25.759	0.103	0.103	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.066	-0.009	28.008	0.009	0.009	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.085	-0.056	25.256	-0.069	-0.069	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.912	-0.938	22.676	12.746	12.746	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:2:0BY)