FMO DATABASE

FMODB ID: P82YP

Calculation Name: 3UNZ-B-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0BZ

PDB ID: 3UNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3757309.311631
FMO2-HF: Nuclear repulsion	3651662.481361
FMO2-HF: Total energy	-105646.83027
FMO2-MP2: Total energy	-105960.104595

3D Structure

Snapshot

Ligand structure

0BZ

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.
-291.129	-272.320	94.751	-41.233	-72.332	-0.115

Interactive mode: IFIE and PIEDA for fragment #261(B:1:0BZ)

Summations of interaction energy for fragment #261(B:1:0BZ)

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.
-291.129	-272.32	94.751	-41.233	-72.332	0.115

Interaction energy analysis for fragmet #261(B:1:0BZ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.887 / q_NPA : -0.967

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	0.798	0.895	14.860	-12.553	-12.553	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.118	0.046	17.582	-0.342	-0.342	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.040	0.015	14.361	0.382	0.382	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.921	-0.949	16.463	13.195	13.195	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.862	-0.934	16.808	12.638	12.638	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.060	-0.036	11.798	0.441	0.441	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.964	-0.971	14.682	16.884	16.884	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.024	-0.016	11.349	1.167	1.167	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.009	0.003	10.305	-0.680	-0.680	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.937	0.963	2.502	-92.347	-86.409	1.336	-3.675	-3.600	0.048
11	B	138	PRO	0	-0.015	-0.014	6.523	0.260	0.260	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.055	-0.022	2.324	-4.372	1.978	4.120	-2.699	-7.772	0.034
13	B	140	GLY	0	0.052	-0.006	2.206	7.556	11.014	3.866	-3.066	-4.258	-0.004
14	B	141	LYS	1	0.881	0.937	2.977	-29.889	-31.434	0.084	1.912	-0.452	0.001
15	B	142	GLY	0	0.080	0.029	6.434	0.065	0.065	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.931	0.963	8.408	-17.883	-17.883	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.041	0.011	11.212	-0.782	-0.782	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.017	0.022	10.617	-0.974	-0.974	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.036	-0.014	6.915	1.457	1.457	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.050	0.035	2.574	-6.621	-3.729	2.082	-1.201	-3.773	0.013
21	B	148	TYR	0	0.005	0.008	4.762	4.076	4.316	-0.001	-0.008	-0.231	0.000
22	B	149	LEU	0	0.030	0.025	5.343	-0.384	-0.384	0.000	0.000	0.000	0.000
23	B	150	ALA	0	-0.004	0.002	7.648	-2.243	-2.243	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.932	0.968	9.618	-19.432	-19.432	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.788	-0.881	12.012	13.384	13.384	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.909	0.948	14.279	-14.882	-14.882	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.032	-0.013	17.643	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.042	-0.015	15.857	0.210	0.210	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.937	0.968	15.931	-13.593	-13.593	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.017	0.021	9.641	0.994	0.994	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.017	-0.022	7.420	0.112	0.112	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.035	-0.014	6.163	-0.546	-0.546	0.000	0.000	0.000	0.000
33	B	160	ALA	0	-0.016	-0.011	2.891	1.711	2.891	0.884	-0.717	-1.347	0.006
34	B	161	LEU	0	0.011	0.003	4.877	-3.298	-3.127	-0.001	-0.011	-0.159	0.000
35	B	162	LYS	1	0.866	0.964	3.981	-19.882	-19.569	0.000	-0.015	-0.298	0.000
36	B	163	VAL	0	-0.005	0.006	6.771	-1.887	-1.887	0.000	0.000	0.000	0.000
37	B	164	LEU	0	-0.016	-0.017	9.399	0.727	0.727	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.010	-0.014	11.829	-0.622	-0.622	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.919	0.960	15.080	-12.708	-12.708	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.063	0.030	17.074	-0.388	-0.388	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.055	-0.050	15.976	-0.077	-0.077	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.013	0.015	13.678	0.106	0.106	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.786	-0.869	17.578	11.249	11.249	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.821	0.939	20.623	-11.903	-11.903	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.045	-0.035	17.783	-0.230	-0.230	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.005	0.009	19.772	-0.059	-0.059	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.065	-0.027	16.307	-0.160	-0.160	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.844	-0.935	17.964	11.344	11.344	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.029	-0.019	18.553	0.374	0.374	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.028	0.014	17.934	0.349	0.349	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.074	0.042	12.749	0.109	0.109	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.903	0.956	15.290	-11.164	-11.164	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.972	0.983	17.978	-9.898	-9.898	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.937	-0.956	12.548	13.819	13.819	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.046	-0.015	12.219	0.319	0.319	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.982	-0.976	13.901	10.191	10.191	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.004	-0.002	14.633	-0.061	-0.061	0.000	0.000	0.000	0.000
58	B	185	GLN	0	0.001	0.002	9.426	0.007	0.007	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.027	0.016	12.527	0.408	0.408	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.082	-0.061	14.195	0.139	0.139	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.045	-0.009	13.040	-0.296	-0.296	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.838	0.921	12.653	-11.618	-11.618	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.090	0.039	12.445	0.020	0.020	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.052	0.030	11.455	0.650	0.650	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.031	0.015	10.874	0.987	0.987	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.031	0.018	9.817	0.499	0.499	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.045	-0.005	2.292	-1.155	-0.314	1.427	-0.506	-1.761	-0.002
68	B	195	ARG	1	0.982	0.995	6.480	-14.985	-14.985	0.000	0.000	0.000	0.000
69	B	196	LEU	0	0.001	-0.001	6.703	0.723	0.723	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.083	-0.037	7.051	-0.641	-0.641	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.033	-0.002	10.431	-0.850	-0.850	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.001	0.003	11.157	0.765	0.765	0.000	0.000	0.000	0.000
73	B	200	PHE	0	-0.018	-0.007	13.070	-0.696	-0.696	0.000	0.000	0.000	0.000
74	B	201	HIS	0	-0.002	-0.013	14.870	0.697	0.697	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.720	-0.841	17.311	13.197	13.197	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.073	-0.034	20.069	-0.472	-0.472	0.000	0.000	0.000	0.000
77	B	204	THR	0	0.023	-0.003	19.194	0.178	0.178	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.930	0.953	14.492	-14.864	-14.864	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.031	-0.009	13.140	-0.651	-0.651	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.016	-0.019	11.071	1.306	1.306	0.000	0.000	0.000	0.000
81	B	208	LEU	0	-0.018	-0.009	7.327	-0.836	-0.836	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.035	0.003	7.442	1.376	1.376	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.020	0.004	3.110	-1.782	-1.126	0.040	-0.110	-0.586	-0.001
84	B	211	GLU	-1	-0.788	-0.901	4.517	20.420	20.862	-0.001	-0.135	-0.307	0.000
85	B	212	TYR	0	-0.029	-0.018	2.135	-14.718	-9.466	7.298	-4.443	-8.106	-0.017
86	B	213	ALA	0	0.047	0.014	1.856	-8.200	-16.970	19.775	-5.400	-5.605	0.032
87	B	214	PRO	0	0.001	0.001	1.588	-6.129	-23.767	34.399	-10.277	-6.484	-0.076
88	B	215	LEU	0	0.019	0.016	3.142	6.318	7.860	0.172	-0.619	-1.096	-0.005
89	B	216	GLY	0	-0.042	0.001	2.695	6.651	8.600	4.217	-2.716	-3.451	0.009
90	B	217	THR	0	0.000	-0.005	3.171	-8.811	-9.199	0.419	2.242	-2.272	0.003
91	B	218	VAL	0	0.087	0.042	5.622	1.354	1.354	0.000	0.000	0.000	0.000
92	B	219	TYR	0	0.025	0.016	6.213	-1.469	-1.469	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.863	0.929	1.993	-97.716	-96.152	5.973	-3.522	-4.015	0.050
94	B	221	GLU	-1	-0.851	-0.937	7.799	24.043	24.043	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.042	0.017	9.552	-2.065	-2.065	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.067	-0.031	10.491	-1.021	-1.021	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.834	0.923	7.015	-40.563	-40.563	0.000	0.000	0.000	0.000
98	B	225	LEU	0	0.018	0.007	12.002	-1.349	-1.349	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.077	-0.024	14.774	-1.388	-1.388	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.953	0.972	16.715	-14.827	-14.827	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.058	-0.012	12.690	0.528	0.528	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.832	-0.913	18.281	14.095	14.095	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.783	-0.899	20.977	11.852	11.852	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.058	0.034	22.836	0.108	0.108	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.895	0.969	14.331	-20.419	-20.419	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.033	-0.072	17.954	0.540	0.540	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.010	0.019	18.854	0.125	0.125	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.062	0.023	17.339	-0.375	-0.375	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.083	-0.036	13.126	0.070	0.070	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.023	-0.012	16.120	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	238	THR	0	-0.033	0.001	18.203	-0.322	-0.322	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.798	-0.927	14.634	17.447	17.447	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.013	-0.017	11.823	-0.211	-0.211	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.013	0.014	15.432	-0.363	-0.363	0.000	0.000	0.000	0.000
115	B	242	ASN	0	-0.032	-0.017	17.738	-0.942	-0.942	0.000	0.000	0.000	0.000
116	B	243	ALA	0	-0.019	0.001	13.918	-0.363	-0.363	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.045	0.008	14.613	-0.385	-0.385	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.013	0.024	17.314	-0.579	-0.579	0.000	0.000	0.000	0.000
119	B	246	TYR	0	0.033	0.019	15.762	-0.357	-0.357	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.041	-0.001	15.319	-0.187	-0.187	0.000	0.000	0.000	0.000
121	B	248	HIS	0	0.036	0.031	18.111	-0.567	-0.567	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.070	-0.042	21.250	-0.359	-0.359	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.856	0.918	18.535	-10.549	-10.549	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.872	0.925	21.191	-8.945	-8.945	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.031	-0.019	15.781	0.087	0.087	0.000	0.000	0.000	0.000
126	B	253	ILE	0	-0.015	-0.014	18.445	0.142	0.142	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.056	-0.031	15.746	0.248	0.248	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.869	0.946	11.760	-13.857	-13.857	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.905	-0.967	9.080	16.851	16.851	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.025	-0.036	9.240	1.008	1.008	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.938	1.003	7.925	-18.990	-18.990	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.070	0.025	7.677	1.099	1.099	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.940	-0.983	4.946	23.906	23.906	0.000	0.000	0.000	0.000
134	B	261	ASN	0	-0.062	-0.034	2.962	-2.090	-0.365	0.108	-0.767	-1.067	-0.009
135	B	262	LEU	0	-0.008	0.014	4.796	-0.090	0.002	-0.001	-0.006	-0.085	0.000
136	B	263	LEU	0	-0.026	-0.035	2.541	-1.968	2.510	5.179	-2.018	-7.639	0.014
137	B	264	LEU	0	0.003	0.010	5.596	-3.115	-3.115	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.046	-0.039	5.460	2.446	2.446	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.101	-0.084	7.222	0.627	0.627	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.025	-0.014	9.242	0.682	0.682	0.000	0.000	0.000	0.000
141	B	268	GLY	0	0.007	-0.012	11.237	1.195	1.195	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.771	-0.829	10.127	21.584	21.584	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.041	0.040	9.600	2.284	2.284	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.806	0.876	6.790	-21.341	-21.341	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.006	-0.007	7.404	1.643	1.643	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.034	-0.008	3.350	-1.042	-0.481	0.030	-0.160	-0.432	0.001
147	B	274	ASP	-1	-0.814	-0.895	5.327	14.699	14.846	-0.001	-0.004	-0.142	0.000
148	B	275	PHE	0	0.028	-0.002	6.160	1.022	1.022	0.000	0.000	0.000	0.000
149	B	276	GLY	0	-0.061	-0.036	7.277	-0.062	-0.062	0.000	0.000	0.000	0.000
150	B	277	TRP	0	0.084	0.017	6.915	1.484	1.484	0.000	0.000	0.000	0.000
151	B	278	SER	0	-0.034	-0.013	6.017	0.410	0.410	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.029	0.014	2.915	-2.507	-0.218	1.075	-0.997	-2.367	0.015
153	B	280	HIS	0	0.034	0.024	2.525	-4.408	-2.524	1.092	-1.010	-1.965	-0.003
154	B	281	ALA	0	0.059	0.037	2.749	-4.299	-1.387	1.175	-1.273	-2.815	0.006
155	B	282	PRO	0	-0.053	-0.012	3.821	-6.740	-6.466	0.005	-0.032	-0.247	0.000
156	B	283	SER	0	0.016	-0.017	6.697	3.460	3.460	0.000	0.000	0.000	0.000
157	B	284	SER	0	0.013	0.021	8.956	-3.457	-3.457	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.954	0.967	11.917	-19.109	-19.109	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.951	0.975	12.735	-18.847	-18.847	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.047	0.030	11.740	-0.551	-0.551	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.003	0.005	11.046	1.332	1.332	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.023	-0.041	10.319	0.742	0.742	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.057	-0.014	12.859	-0.358	-0.358	0.000	0.000	0.000	0.000
164	B	291	GLY	0	-0.007	0.039	12.470	-0.094	-0.094	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.025	-0.022	12.802	0.219	0.219	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.042	-0.002	14.332	0.085	0.085	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.865	-0.929	15.413	13.992	13.992	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.034	-0.086	12.469	-0.308	-0.308	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.077	-0.018	15.732	-0.205	-0.205	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.067	0.035	18.011	-0.210	-0.210	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.023	0.006	21.245	-0.078	-0.078	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.773	-0.853	23.566	9.827	9.827	0.000	0.000	0.000	0.000
173	B	300	MET	0	0.006	0.009	19.321	0.019	0.019	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.068	-0.034	20.814	-0.057	-0.057	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.863	-0.920	22.949	8.788	8.788	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.037	0.005	25.331	-0.298	-0.298	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.802	0.888	26.125	-9.095	-9.095	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.004	0.000	25.464	0.265	0.265	0.000	0.000	0.000	0.000
179	B	306	HIS	0	0.016	-0.015	20.365	0.051	0.051	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.835	-0.908	24.636	9.307	9.307	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.892	-0.975	21.925	9.702	9.702	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.817	0.909	21.484	-8.685	-8.685	0.000	0.000	0.000	0.000
183	B	310	VAL	0	0.006	0.014	18.504	0.138	0.138	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.762	-0.896	16.622	12.812	12.812	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.047	-0.026	18.318	0.438	0.438	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.009	0.018	18.881	-0.219	-0.219	0.000	0.000	0.000	0.000
187	B	314	SER	0	0.011	0.002	14.944	0.175	0.175	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.018	0.020	16.705	0.456	0.456	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.025	0.018	17.876	0.242	0.242	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.034	-0.019	15.850	0.168	0.168	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.007	-0.012	11.701	0.333	0.333	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.031	0.002	15.611	0.407	0.407	0.000	0.000	0.000	0.000
193	B	320	TYR	0	-0.011	-0.014	18.591	0.164	0.164	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.791	-0.863	13.515	18.198	18.198	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.014	0.005	12.511	0.462	0.462	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.009	0.012	16.978	0.179	0.179	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.084	-0.053	20.012	-0.242	-0.242	0.000	0.000	0.000	0.000
198	B	325	GLY	0	-0.010	-0.007	17.260	-0.069	-0.069	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.881	0.938	16.739	-12.234	-12.234	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.049	0.027	16.005	-0.541	-0.541	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.017	-0.012	18.100	-0.295	-0.295	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.007	-0.023	20.260	-0.436	-0.436	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.888	-0.924	18.372	14.579	14.579	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.005	-0.011	20.561	-0.534	-0.534	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.031	-0.010	21.691	0.330	0.330	0.000	0.000	0.000	0.000
206	B	333	THR	0	-0.012	-0.018	23.530	-0.214	-0.214	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.076	0.033	17.394	0.017	0.017	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.017	0.011	23.059	-0.143	-0.143	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.844	-0.911	26.174	9.461	9.461	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.052	0.028	19.971	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.014	0.004	23.409	0.007	0.007	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.855	0.932	24.744	-9.183	-9.183	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.779	0.831	25.253	-9.636	-9.636	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.054	0.054	20.430	-0.170	-0.170	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.056	-0.009	24.516	-0.283	-0.283	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.862	0.935	27.231	-8.690	-8.690	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.053	-0.035	26.685	-0.148	-0.148	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.817	-0.882	27.465	8.723	8.723	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.023	-0.018	24.644	0.337	0.337	0.000	0.000	0.000	0.000
220	B	347	THR	0	0.002	0.004	26.888	-0.237	-0.237	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.033	0.007	24.969	0.373	0.373	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.013	0.014	25.077	-0.320	-0.320	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.874	-0.940	28.294	9.489	9.489	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.057	-0.041	24.100	-0.141	-0.141	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.032	0.010	25.118	0.126	0.126	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.047	0.030	27.623	-0.585	-0.585	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.862	-0.956	28.629	8.786	8.786	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.014	0.028	30.085	-0.137	-0.137	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.049	0.025	25.061	0.088	0.088	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.823	0.908	26.195	-9.759	-9.759	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.866	-0.922	28.206	8.945	8.945	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.034	0.015	23.040	-0.059	-0.059	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.014	-0.007	22.431	0.019	0.019	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.026	-0.025	24.703	-0.055	-0.055	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.823	0.924	27.762	-9.048	-9.048	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.012	-0.008	21.570	-0.150	-0.150	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.066	-0.016	21.010	0.045	0.045	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.925	0.978	24.924	-9.148	-9.148	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.026	0.022	26.903	0.071	0.071	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.001	-0.010	28.341	0.071	0.071	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.089	0.038	26.641	0.017	0.017	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.019	-0.011	27.849	0.065	0.065	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.046	-0.026	30.456	-0.050	-0.050	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.701	0.820	24.187	-9.920	-9.920	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.053	0.037	25.922	-0.175	-0.175	0.000	0.000	0.000	0.000
246	B	373	MET	0	0.001	0.000	26.186	0.170	0.170	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.045	0.022	20.297	0.027	0.027	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.980	0.981	24.027	-8.442	-8.442	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.874	-0.930	26.449	8.831	8.831	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.047	-0.029	22.301	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.053	-0.034	21.772	0.095	0.095	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.940	-0.974	25.308	8.845	8.845	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.022	0.014	27.072	-0.074	-0.074	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.043	-0.002	28.705	0.213	0.213	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.055	-0.037	22.614	0.129	0.129	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.010	0.006	22.991	0.317	0.317	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.060	-0.030	25.995	0.081	0.081	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.058	-0.014	28.615	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.063	-0.044	25.340	-0.085	-0.085	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.901	-0.937	22.714	12.826	12.826	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:1:0BZ)