FMO DATABASE

FMODB ID: XMVZP

Calculation Name: 3UP7-A-Xray8

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

Target Type: SINGLE PROTEIN

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

Ligand 3-letter code: 0C9

Ligand of Interest (LOI): 0C9

Structure Source: PDB

PDB ID: 3UP7

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	0C9
LigandFragmentNumber	261
LigandCharge	0C9=-2
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3796862.856336
FMO2-HF: Nuclear repulsion	3691127.402117
FMO2-HF: Total energy	-105735.454219
FMO2-MP2: Total energy	-106049.337296

3D Structure Molmil

Snapshot

Ligand structure

0C9

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.
-393.050	-376.239	91.221	-39.350	-68.681	-0.258

Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C9)

Summations of interaction energy for fragment #261(A:1:0C9)

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.
-393.05	-376.239	91.221	-39.35	-68.681	0.258

Interaction energy analysis for fragmet #261(A:1:0C9)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.741 / q_NPA : -1.844

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	0.803	0.897	14.328	-28.287	-28.287	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.104	0.051	17.413	-0.222	-0.222	0.000	0.000	0.000	0.000
3	A	130	LEU	0	-0.010	0.000	14.174	0.739	0.739	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.913	-0.953	16.313	25.471	25.471	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.775	-0.890	16.041	26.706	26.706	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.039	-0.029	11.648	0.887	0.887	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.939	-0.959	14.198	30.612	30.612	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.059	-0.035	10.672	2.100	2.100	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.025	0.008	10.362	-2.103	-2.103	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.810	0.873	1.521	-156.197	-170.300	37.479	-15.270	-8.106	0.138
11	A	138	PRO	0	0.023	-0.014	7.266	3.394	3.394	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.049	-0.014	2.462	-2.592	2.895	3.331	-2.135	-6.683	0.023
13	A	140	GLY	0	0.051	0.015	1.994	8.021	9.031	4.537	-2.948	-2.599	0.003
14	A	141	LYS	1	0.942	0.953	2.652	-84.932	-84.553	1.261	1.940	-3.579	0.019
15	A	142	GLY	0	0.042	0.009	3.883	-5.235	-4.895	0.027	-0.185	-0.182	0.002
16	A	143	LYS	1	0.824	0.944	5.540	-63.088	-63.088	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.115	0.052	8.485	-2.045	-2.045	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.040	0.013	8.813	-3.468	-3.468	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.104	-0.035	6.720	-1.518	-1.518	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.033	0.017	2.524	-11.709	-6.825	5.360	-2.837	-7.408	0.030
21	A	148	TYR	0	0.005	0.011	4.698	3.480	3.777	-0.001	-0.015	-0.280	0.000
22	A	149	LEU	0	0.045	0.036	4.874	0.285	0.285	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.026	-0.017	7.222	-3.708	-3.708	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.934	0.972	9.448	-31.965	-31.965	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.765	-0.872	12.169	27.945	27.945	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.856	0.922	13.777	-29.694	-29.694	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.017	0.009	17.363	-0.322	-0.322	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.053	-0.050	15.847	-0.405	-0.405	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.869	0.920	16.059	-26.257	-26.257	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.012	0.017	8.831	1.107	1.107	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.023	0.022	7.831	0.656	0.656	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.049	-0.032	5.831	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.015	0.012	2.467	2.369	2.389	2.789	-1.139	-1.670	0.007
34	A	161	LEU	0	0.013	0.016	4.242	-4.502	-4.241	0.000	-0.035	-0.227	0.000
35	A	162	LYS	1	0.918	0.968	2.482	-100.607	-96.287	0.467	-2.306	-2.481	0.031
36	A	163	VAL	0	-0.007	-0.003	6.340	-5.200	-5.200	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.022	0.014	7.669	2.267	2.267	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.015	-0.031	11.055	-2.588	-2.588	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.916	1.011	14.086	-30.076	-30.076	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.072	0.020	16.043	-0.345	-0.345	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.042	-0.042	13.439	0.875	0.875	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.037	-0.004	11.080	1.125	1.125	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.781	-0.906	14.924	25.891	25.891	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.939	0.981	18.541	-26.084	-26.084	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.065	-0.036	15.520	0.207	0.207	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.028	-0.008	17.266	0.305	0.305	0.000	0.000	0.000	0.000
47	A	174	VAL	0	0.028	0.022	12.632	-0.433	-0.433	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.870	-0.921	15.155	26.602	26.602	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.009	-0.026	16.764	0.600	0.600	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.069	-0.021	12.900	-0.288	-0.288	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.037	0.015	9.673	1.428	1.428	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.916	0.976	12.278	-26.323	-26.323	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.938	0.936	14.298	-29.692	-29.692	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.932	-0.960	6.764	59.205	59.205	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.020	-0.023	11.141	0.891	0.891	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.916	-0.944	12.374	27.772	27.772	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.066	0.062	13.872	-0.834	-0.834	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.016	-0.009	7.414	2.046	2.046	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.045	-0.029	11.599	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.015	0.004	13.436	-2.028	-2.028	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.025	0.005	13.916	-1.449	-1.449	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.765	0.844	13.450	-28.740	-28.740	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.057	0.024	13.391	-0.725	-0.725	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.026	0.017	12.591	1.919	1.919	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.044	0.020	12.045	-0.443	-0.443	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.052	-0.001	10.609	1.499	1.499	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.031	-0.006	3.045	-1.969	-0.971	0.142	-0.247	-0.893	0.001
68	A	195	ARG	1	0.939	0.963	7.315	-35.935	-35.935	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.021	0.002	6.654	3.038	3.038	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.034	-0.047	7.289	-2.808	-2.808	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.020	0.012	10.566	-2.617	-2.617	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.043	-0.029	10.887	2.613	2.613	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.012	0.012	12.024	-2.047	-2.047	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.012	0.007	14.357	2.901	2.901	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.863	-0.919	16.560	28.921	28.921	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.032	0.016	18.272	-0.797	-0.797	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.031	-0.037	19.457	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.882	0.941	14.362	-32.296	-32.296	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.031	0.019	12.434	-2.139	-2.139	0.000	0.000	0.000	0.000
80	A	207	TYR	0	0.013	0.005	10.311	3.627	3.627	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.003	0.000	6.925	-2.272	-2.272	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.007	0.005	6.961	3.434	3.434	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.004	-0.013	2.398	-2.681	-1.687	0.546	-0.240	-1.299	-0.001
84	A	211	GLU	-1	-0.783	-0.877	4.610	45.016	45.421	-0.001	-0.063	-0.341	0.000
85	A	212	TYR	0	-0.019	-0.018	2.383	-5.113	-0.821	2.837	-2.839	-4.290	-0.016
86	A	213	ALA	0	0.030	0.013	2.092	-11.661	-12.395	8.601	-2.915	-4.952	0.027
87	A	214	PRO	0	-0.027	-0.031	1.993	-8.232	-6.638	6.455	-3.679	-4.369	-0.054
88	A	215	LEU	0	-0.018	-0.011	4.284	4.210	4.729	0.003	-0.057	-0.466	0.000
89	A	216	GLY	0	-0.006	0.017	2.434	2.616	2.326	9.843	-4.892	-4.661	0.012
90	A	217	THR	0	0.030	-0.012	2.785	-8.768	-11.059	0.305	5.144	-3.157	0.001
91	A	218	VAL	0	0.038	0.008	4.732	-2.021	-1.831	0.000	-0.018	-0.172	0.000
92	A	219	TYR	0	0.014	0.020	6.635	-2.999	-2.999	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.859	0.926	2.201	-120.750	-119.181	5.245	-2.490	-4.323	0.032
94	A	221	GLU	-1	-0.804	-0.902	7.115	45.551	45.551	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.058	0.036	9.092	-3.456	-3.456	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.049	0.011	7.277	-4.347	-4.347	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.888	0.951	8.500	-51.271	-51.271	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.027	-0.011	11.137	-2.449	-2.449	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.085	-0.023	14.130	-2.727	-2.727	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.900	0.940	16.138	-27.612	-27.612	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.017	-0.009	12.187	1.265	1.265	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.855	-0.938	17.915	28.291	28.291	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.788	-0.899	20.829	23.310	23.310	0.000	0.000	0.000	0.000
104	A	231	GLN	0	-0.001	-0.005	22.266	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.852	0.930	12.354	-38.089	-38.089	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.016	-0.019	17.628	1.950	1.950	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.012	0.025	19.174	0.691	0.691	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.030	0.022	16.437	-0.612	-0.612	0.000	0.000	0.000	0.000
109	A	236	TYR	0	0.013	0.008	12.063	0.668	0.668	0.000	0.000	0.000	0.000
110	A	237	ILE	0	0.005	-0.009	16.262	0.740	0.740	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.021	0.010	18.224	-0.839	-0.839	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.819	-0.931	14.604	35.977	35.977	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.043	-0.013	12.560	0.546	0.546	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.041	0.023	15.605	-0.254	-0.254	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.030	-0.022	18.893	-0.304	-0.304	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.029	0.004	14.354	-0.767	-0.767	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.013	0.000	14.740	-0.215	-0.215	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.003	-0.017	17.072	-1.299	-1.299	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.018	0.008	17.950	-1.144	-1.144	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.031	0.007	15.409	-0.351	-0.351	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.012	-0.011	17.976	-1.714	-1.714	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.142	-0.076	20.847	-1.302	-1.302	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.870	0.923	20.038	-25.571	-25.571	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.861	0.944	21.478	-20.903	-20.903	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.023	0.007	15.795	0.149	0.149	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.034	-0.012	17.278	0.040	0.040	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.025	-0.033	8.522	-2.960	-2.960	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.783	0.866	13.370	-30.279	-30.279	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.871	-0.949	8.660	49.268	49.268	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.040	0.022	9.147	4.105	4.105	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.907	0.977	7.896	-48.905	-48.905	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.031	0.026	8.272	4.244	4.244	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.937	-1.008	5.062	58.324	58.324	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.076	-0.019	3.849	20.466	21.533	0.010	-0.142	-0.935	0.000
135	A	262	LEU	0	-0.028	-0.011	4.935	-6.060	-5.949	-0.001	-0.005	-0.106	0.000
136	A	263	LEU	0	-0.004	-0.008	3.209	-0.804	2.930	0.728	-1.009	-3.453	0.005
137	A	264	LEU	0	0.015	0.016	4.994	-6.701	-6.701	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.038	0.014	5.184	3.141	3.206	-0.001	-0.003	-0.062	0.000
139	A	266	SER	0	-0.016	-0.027	7.371	0.051	0.051	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.061	-0.012	8.995	-0.970	-0.970	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.035	-0.014	9.927	-1.575	-1.575	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.826	-0.901	10.435	40.574	40.574	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.001	0.009	9.578	4.003	4.003	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.794	0.889	7.316	-46.239	-46.239	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.000	-0.005	7.981	5.472	5.472	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.036	0.020	4.090	-2.683	-2.503	0.001	-0.041	-0.140	0.000
147	A	274	ASP	-1	-0.847	-0.918	3.015	106.357	107.870	1.258	-0.924	-1.847	-0.002
148	A	275	PHE	0	-0.019	-0.015	5.900	-6.075	-6.075	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.033	0.009	8.495	-3.846	-3.846	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.084	-0.057	9.931	-6.300	-6.300	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.058	0.036	12.206	-2.286	-2.286	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.146	-0.079	13.844	-1.002	-1.002	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.053	0.044	17.620	0.555	0.555	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.017	0.021	20.950	0.017	0.017	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.026	-0.031	22.948	-0.423	-0.423	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.010	0.015	21.547	-0.452	-0.452	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.007	0.006	23.999	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.889	1.010	19.709	-24.540	-24.540	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.988	0.991	22.414	-21.139	-21.139	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.081	-0.043	17.920	0.334	0.334	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.054	0.027	18.641	0.359	0.359	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.025	-0.008	15.867	-0.382	-0.382	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.006	0.021	13.210	0.294	0.294	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.016	-0.008	12.959	-0.683	-0.683	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.014	0.017	12.918	-2.374	-2.374	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.001	-0.016	14.952	0.943	0.943	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.844	-0.929	15.210	31.211	31.211	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.059	-0.068	12.801	0.456	0.456	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.031	-0.019	15.364	-0.226	-0.226	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.001	0.013	18.135	-0.817	-0.817	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.061	0.008	21.547	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.779	-0.864	22.912	22.497	22.497	0.000	0.000	0.000	0.000
173	A	300	MET	0	0.000	-0.012	16.466	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.049	0.024	20.550	0.228	0.228	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.961	-0.949	22.658	19.366	19.366	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.114	-0.107	24.216	-0.565	-0.565	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.914	0.968	25.182	-20.196	-20.196	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.022	-0.015	25.045	0.562	0.562	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.016	-0.027	20.877	0.851	0.851	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.833	-0.934	23.257	21.551	21.551	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.731	-0.894	20.731	24.016	24.016	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.834	0.936	20.718	-20.196	-20.196	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.034	-0.010	17.697	0.165	0.165	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.711	-0.840	15.607	33.041	33.041	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.027	-0.023	17.693	0.718	0.718	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.019	0.021	18.875	-0.841	-0.841	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.013	-0.007	14.805	0.110	0.110	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.009	0.015	16.547	0.959	0.959	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.029	0.011	17.564	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.004	-0.009	16.804	-0.263	-0.263	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.025	0.015	12.101	0.231	0.231	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.015	0.023	16.096	0.174	0.174	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.014	-0.013	19.283	-0.411	-0.411	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.787	-0.881	13.923	38.437	38.437	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.042	-0.032	12.719	0.927	0.927	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.001	0.007	17.801	-0.354	-0.354	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.078	-0.045	21.133	-1.043	-1.043	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.006	-0.009	17.854	-0.616	-0.616	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.900	0.975	17.429	-24.362	-24.362	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.042	0.023	16.327	-1.223	-1.223	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.041	-0.022	18.757	-0.961	-0.961	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.026	-0.045	20.884	-1.205	-1.205	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.871	-0.920	18.773	28.975	28.975	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.044	-0.027	20.504	-1.458	-1.458	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.008	0.013	20.968	1.594	1.594	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.023	0.005	22.256	0.224	0.224	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.048	0.013	18.942	-0.641	-0.641	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.035	-0.008	21.561	-0.390	-0.390	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.935	-0.959	24.647	21.556	21.556	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.072	0.037	19.866	-0.198	-0.198	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.008	-0.005	23.146	-0.262	-0.262	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.908	0.959	24.403	-19.233	-19.233	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.899	0.958	24.893	-22.964	-22.964	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.049	0.042	20.342	-0.422	-0.422	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.027	-0.009	24.742	-0.672	-0.672	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.870	0.933	27.446	-18.506	-18.506	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.043	-0.027	26.471	-0.388	-0.388	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.948	-0.973	27.829	18.595	18.595	0.000	0.000	0.000	0.000
219	A	346	PHE	0	0.000	-0.004	25.600	0.788	0.788	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.005	-0.002	27.455	-0.591	-0.591	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.027	0.014	25.911	0.800	0.800	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.005	0.018	26.037	-0.739	-0.739	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.887	-0.967	29.341	18.675	18.675	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.058	-0.024	23.721	-0.327	-0.327	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.031	0.005	25.866	0.116	0.116	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.066	0.028	28.151	-0.991	-0.991	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.901	-0.965	29.808	17.830	17.830	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.015	0.011	30.691	0.145	0.145	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.076	0.038	25.707	0.302	0.302	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.858	0.929	26.680	-19.577	-19.577	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.800	-0.872	28.524	19.213	19.213	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.032	0.026	23.497	0.040	0.040	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.010	-0.013	22.893	0.283	0.283	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.044	-0.046	25.107	0.030	0.030	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.834	0.928	27.586	-19.111	-19.111	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.008	-0.008	21.656	-0.282	-0.282	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.032	-0.009	21.434	0.111	0.111	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.937	0.985	25.037	-19.262	-19.262	0.000	0.000	0.000	0.000
239	A	366	HIS	0	-0.003	-0.015	26.770	0.421	0.421	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.009	-0.007	27.658	0.324	0.324	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.077	0.031	26.059	-0.073	-0.073	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.052	-0.044	27.286	0.189	0.189	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.013	-0.005	29.892	-0.109	-0.109	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.752	0.884	23.169	-22.882	-22.882	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.072	0.041	25.517	-0.341	-0.341	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.076	-0.030	25.798	0.603	0.603	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.045	0.020	20.558	0.131	0.131	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.964	0.986	24.095	-19.111	-19.111	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.799	-0.917	27.200	19.273	19.273	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.028	-0.004	21.812	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.060	-0.053	21.835	0.307	0.307	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.944	-0.962	25.321	18.819	18.819	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.087	-0.045	27.188	-0.288	-0.288	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.042	0.000	28.829	0.375	0.375	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.037	-0.049	22.958	0.415	0.415	0.000	0.000	0.000	0.000
256	A	383	ILE	0	-0.048	-0.024	23.095	0.702	0.702	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.035	0.009	25.458	0.512	0.512	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.015	-0.013	26.112	-0.792	-0.792	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.041	-0.022	21.634	0.081	0.081	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.941	-0.945	20.100	24.742	24.742	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C9)