FMO DATABASE

FMODB ID: XQYYX

Calculation Name: 3UOJ-B-Xray8

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

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0C5

PDB ID: 3UOJ

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	0C5=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3751861.060607
FMO2-HF: Nuclear repulsion	3646222.499855
FMO2-HF: Total energy	-105638.560752
FMO2-MP2: Total energy	-105952.252123

3D Structure

Snapshot

Ligand structure

0C5

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.
-226.964	-212.376	99.355	-37.165	-76.777	-0.051

Interactive mode: IFIE and PIEDA for fragment #261(B:2:0C5)

Summations of interaction energy for fragment #261(B:2:0C5)

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.
-226.964	-212.376	99.355	-37.165	-76.777	0.051

Interaction energy analysis for fragmet #261(B:2:0C5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.988

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	0.794	0.895	14.517	-12.590	-12.590	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.099	0.048	17.234	-0.288	-0.288	0.000	0.000	0.000	0.000
3	B	130	LEU	0	-0.015	-0.001	13.888	0.442	0.442	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.837	-0.929	16.243	13.962	13.962	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.868	-0.939	15.890	12.672	12.672	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.056	-0.036	11.470	0.471	0.471	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.930	-0.950	14.079	16.590	16.590	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.035	-0.030	11.264	1.105	1.105	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.013	0.010	10.772	-0.687	-0.687	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.937	0.959	2.479	-89.574	-83.734	1.348	-3.907	-3.280	0.054
11	B	138	PRO	0	-0.028	-0.017	6.944	0.228	0.228	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.062	-0.032	2.569	-5.570	0.774	3.096	-2.485	-6.956	0.032
13	B	140	GLY	0	0.061	0.013	2.334	7.253	10.278	2.293	-2.286	-3.032	-0.003
14	B	141	LYS	1	0.860	0.912	3.040	-28.154	-29.209	0.057	1.451	-0.454	0.001
15	B	142	GLY	0	0.084	0.037	6.538	-0.309	-0.309	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.927	0.955	8.337	-16.946	-16.946	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.010	0.008	11.545	-0.735	-0.735	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.009	0.016	10.812	-0.869	-0.869	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.017	-0.009	7.016	1.478	1.478	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.073	0.056	2.604	-6.867	-3.462	1.599	-1.306	-3.698	0.019
21	B	148	TYR	0	-0.025	0.003	5.003	3.054	3.287	-0.001	-0.005	-0.227	0.000
22	B	149	LEU	0	0.013	0.015	5.847	-0.503	-0.503	0.000	0.000	0.000	0.000
23	B	150	ALA	0	0.010	0.005	7.507	-2.213	-2.213	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.913	0.992	8.959	-17.425	-17.425	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.792	-0.900	11.392	13.209	13.209	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.886	0.936	13.758	-14.110	-14.110	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.020	0.013	17.122	-0.121	-0.121	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.024	-0.021	15.091	0.296	0.296	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.926	0.965	15.318	-13.682	-13.682	0.000	0.000	0.000	0.000
30	B	157	PHE	0	-0.001	-0.007	9.519	1.007	1.007	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.005	-0.013	7.366	0.089	0.089	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.056	-0.020	5.840	-0.514	-0.514	0.000	0.000	0.000	0.000
33	B	160	ALA	0	-0.002	-0.008	2.347	2.105	2.673	1.819	-0.947	-1.440	0.006
34	B	161	LEU	0	-0.002	0.002	4.373	-2.934	-2.771	0.000	-0.016	-0.147	0.000
35	B	162	LYS	1	0.898	0.984	3.430	-24.361	-23.916	0.001	-0.055	-0.391	0.000
36	B	163	VAL	0	-0.011	-0.009	6.642	-1.899	-1.899	0.000	0.000	0.000	0.000
37	B	164	LEU	0	-0.010	-0.008	9.216	0.568	0.568	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.028	0.002	12.386	-0.702	-0.702	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.948	0.979	15.769	-12.949	-12.949	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.023	0.008	17.646	-0.361	-0.361	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.082	-0.070	16.337	0.064	0.064	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.010	0.041	13.457	0.117	0.117	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.792	-0.886	17.295	11.337	11.337	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.914	0.966	20.696	-11.585	-11.585	0.000	0.000	0.000	0.000
45	B	172	ALA	0	0.000	0.001	17.678	-0.158	-0.158	0.000	0.000	0.000	0.000
46	B	173	GLY	0	-0.024	-0.012	19.564	-0.038	-0.038	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.063	-0.070	15.837	-0.250	-0.250	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.934	-0.975	18.109	11.246	11.246	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.027	0.000	18.734	0.385	0.385	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.028	0.070	17.243	0.270	0.270	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.054	0.019	12.206	0.393	0.393	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.905	0.942	15.635	-11.925	-11.925	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.986	0.985	17.851	-10.540	-10.540	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.881	-0.928	12.421	14.802	14.802	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.000	-0.015	12.549	0.712	0.712	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.907	-0.937	13.575	12.303	12.303	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.089	-0.010	13.456	-0.398	-0.398	0.000	0.000	0.000	0.000
58	B	185	GLN	0	-0.003	-0.025	8.855	0.111	0.111	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.070	-0.043	11.644	0.439	0.439	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.002	-0.001	13.556	0.167	0.167	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.065	-0.029	13.248	-0.295	-0.295	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.912	0.940	13.274	-12.179	-12.179	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.037	0.018	12.974	-0.129	-0.129	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.040	0.026	12.117	0.774	0.774	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.045	-0.007	11.706	0.019	0.019	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.036	0.007	9.995	0.768	0.768	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.063	-0.013	2.700	-1.569	-0.529	1.435	-0.464	-2.012	0.001
68	B	195	ARG	1	0.999	1.005	6.927	-15.844	-15.844	0.000	0.000	0.000	0.000
69	B	196	LEU	0	-0.021	-0.011	6.545	0.795	0.795	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.042	-0.008	6.828	-0.697	-0.697	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.037	0.006	10.186	-0.916	-0.916	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.017	-0.006	10.880	0.812	0.812	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.002	0.005	12.859	-0.700	-0.700	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.010	0.003	14.588	0.989	0.989	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.728	-0.855	17.083	13.226	13.226	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.096	-0.033	19.628	-0.482	-0.482	0.000	0.000	0.000	0.000
77	B	204	THR	0	0.043	-0.017	19.676	-0.038	-0.038	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.887	0.945	14.757	-15.846	-15.846	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.041	-0.026	13.367	-0.648	-0.648	0.000	0.000	0.000	0.000
80	B	207	TYR	0	0.004	-0.004	10.902	1.288	1.288	0.000	0.000	0.000	0.000
81	B	208	LEU	0	-0.015	-0.009	7.108	-0.773	-0.773	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.016	0.008	7.439	1.230	1.230	0.000	0.000	0.000	0.000
83	B	210	LEU	0	-0.010	-0.029	2.774	-1.814	-0.839	0.218	-0.216	-0.977	-0.002
84	B	211	GLU	-1	-0.782	-0.910	4.468	21.296	21.783	0.000	-0.111	-0.375	0.000
85	B	212	TYR	0	-0.037	-0.028	2.245	-13.083	-7.554	5.009	-3.878	-6.660	-0.014
86	B	213	ALA	0	0.059	0.020	1.997	-8.254	-11.840	12.531	-3.227	-5.718	0.025
87	B	214	PRO	0	0.012	0.002	1.595	-3.440	-26.478	42.003	-11.513	-7.452	-0.082
88	B	215	LEU	0	-0.007	0.008	2.823	4.377	6.736	0.597	-1.114	-1.842	-0.013
89	B	216	GLY	0	-0.014	0.010	2.577	4.929	6.717	6.433	-3.713	-4.507	0.009
90	B	217	THR	0	0.015	0.005	2.852	-10.262	-12.665	1.453	4.563	-3.614	0.003
91	B	218	VAL	0	0.087	0.039	5.949	0.780	0.780	0.000	0.000	0.000	0.000
92	B	219	TYR	0	0.014	0.020	5.824	-1.821	-1.821	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.926	0.977	5.663	-40.559	-40.559	0.000	0.000	0.000	0.000
94	B	221	GLU	-1	-0.832	-0.918	8.005	24.096	24.096	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.045	0.006	10.082	-1.963	-1.963	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.102	-0.040	10.488	-0.649	-0.649	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.846	0.912	7.467	-36.984	-36.984	0.000	0.000	0.000	0.000
98	B	225	LEU	0	0.010	-0.005	12.544	-1.322	-1.322	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.076	-0.012	15.295	-1.647	-1.647	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.936	0.966	17.308	-14.332	-14.332	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.040	-0.004	12.749	0.754	0.754	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.822	-0.909	18.823	14.341	14.341	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.782	-0.906	20.965	12.093	12.093	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.050	0.008	22.451	0.261	0.261	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.908	0.986	14.133	-20.208	-20.208	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.042	-0.036	17.881	0.458	0.458	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.016	0.027	18.439	0.232	0.232	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.060	0.087	17.407	-0.198	-0.198	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.053	-0.049	12.767	-0.048	-0.048	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.064	-0.039	15.399	0.118	0.118	0.000	0.000	0.000	0.000
111	B	238	THR	0	-0.020	-0.061	17.388	-0.459	-0.459	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.871	-0.969	14.293	18.105	18.105	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.036	-0.028	11.062	-0.082	-0.082	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.018	0.007	14.379	-0.258	-0.258	0.000	0.000	0.000	0.000
115	B	242	ASN	0	-0.030	-0.015	17.304	-0.984	-0.984	0.000	0.000	0.000	0.000
116	B	243	ALA	0	0.013	0.014	13.235	-0.455	-0.455	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.064	0.031	13.482	-0.454	-0.454	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.009	0.036	16.142	-0.662	-0.662	0.000	0.000	0.000	0.000
119	B	246	TYR	0	0.042	0.019	16.882	-0.452	-0.452	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.043	0.009	14.425	-0.165	-0.165	0.000	0.000	0.000	0.000
121	B	248	HIS	0	0.057	0.033	17.225	-0.545	-0.545	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.107	-0.084	20.067	-0.418	-0.418	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.882	0.931	18.790	-11.798	-11.798	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.865	0.928	20.842	-9.402	-9.402	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.054	-0.021	14.586	0.112	0.112	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.036	0.039	16.792	0.076	0.076	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.103	-0.049	14.455	-0.107	-0.107	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.802	0.892	10.176	-15.672	-15.672	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.901	-0.939	8.868	18.352	18.352	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.028	-0.019	7.972	1.777	1.777	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.990	1.003	7.108	-21.106	-21.106	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.084	0.017	7.568	1.746	1.746	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.955	-0.990	3.869	26.802	27.030	0.000	-0.035	-0.193	0.000
134	B	261	ASN	0	-0.089	-0.024	2.613	-2.993	-0.062	0.801	-1.360	-2.371	-0.013
135	B	262	LEU	0	-0.009	-0.002	4.017	1.084	1.460	0.011	-0.007	-0.380	0.000
136	B	263	LEU	0	-0.032	-0.034	2.737	-2.462	1.691	5.414	-1.601	-7.966	0.009
137	B	264	LEU	0	-0.011	0.006	5.605	-3.689	-3.689	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.037	-0.015	5.568	1.800	1.800	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.028	-0.026	7.027	0.998	0.998	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.040	-0.013	9.068	0.578	0.578	0.000	0.000	0.000	0.000
141	B	268	GLY	0	0.026	-0.010	10.943	0.949	0.949	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.859	-0.916	10.397	21.586	21.586	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.057	0.037	9.984	1.821	1.821	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.802	0.909	7.273	-21.864	-21.864	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.012	0.001	6.790	2.377	2.377	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.015	0.002	2.662	-0.640	-1.660	3.472	-0.879	-1.572	0.006
147	B	274	ASP	-1	-0.699	-0.835	4.413	15.437	15.662	0.000	-0.032	-0.193	0.000
148	B	275	PHE	0	-0.003	-0.034	5.362	1.061	1.148	-0.001	0.000	-0.086	0.000
149	B	276	GLY	0	-0.084	-0.034	6.949	-0.494	-0.494	0.000	0.000	0.000	0.000
150	B	277	TRP	0	0.049	-0.003	6.057	2.194	2.194	0.000	0.000	0.000	0.000
151	B	278	SER	0	0.002	0.015	4.976	0.561	0.725	-0.001	-0.012	-0.151	0.000
152	B	279	VAL	0	-0.030	-0.017	2.584	-3.815	-3.462	7.289	-1.775	-5.868	0.020
153	B	280	HIS	0	0.043	0.026	2.814	-5.114	-2.933	1.908	-1.208	-2.881	-0.009
154	B	281	ALA	0	0.081	0.049	2.544	-3.318	-0.687	0.570	-1.002	-2.199	0.002
155	B	282	PRO	0	-0.063	-0.013	4.269	-3.181	-3.021	0.001	-0.025	-0.135	0.000
156	B	283	SER	0	0.033	0.004	6.703	2.109	2.109	0.000	0.000	0.000	0.000
157	B	284	SER	0	0.006	0.018	9.004	-2.790	-2.790	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.925	0.935	11.685	-20.576	-20.576	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.936	0.972	13.210	-17.841	-17.841	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.062	0.025	11.557	-0.686	-0.686	0.000	0.000	0.000	0.000
161	B	288	THR	0	0.000	0.009	11.319	1.544	1.544	0.000	0.000	0.000	0.000
162	B	289	LEU	0	-0.002	-0.022	10.362	0.413	0.413	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.010	0.014	13.546	-0.148	-0.148	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.086	0.051	12.245	-0.073	-0.073	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.076	-0.056	12.882	0.243	0.243	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.048	0.006	13.844	0.084	0.084	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.847	-0.904	15.339	13.787	13.787	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.077	-0.100	12.144	-0.052	-0.052	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.061	-0.022	15.480	-0.154	-0.154	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.050	0.025	17.653	-0.219	-0.219	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.014	-0.008	20.691	-0.065	-0.065	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.785	-0.880	22.499	10.293	10.293	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.015	-0.004	17.909	0.068	0.068	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.028	-0.013	20.245	-0.077	-0.077	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.915	-0.956	22.442	9.088	9.088	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.052	-0.005	24.423	-0.313	-0.313	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.807	0.905	25.566	-9.317	-9.317	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.024	-0.005	24.558	0.154	0.154	0.000	0.000	0.000	0.000
179	B	306	HIS	0	0.026	-0.012	19.263	-0.037	-0.037	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.858	-0.936	22.665	9.741	9.741	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.902	-0.980	20.386	10.292	10.292	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.886	0.946	20.414	-9.186	-9.186	0.000	0.000	0.000	0.000
183	B	310	VAL	0	-0.009	0.009	17.018	0.071	0.071	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.750	-0.904	15.195	13.756	13.756	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.016	-0.015	17.148	0.385	0.385	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.005	0.020	18.305	-0.249	-0.249	0.000	0.000	0.000	0.000
187	B	314	SER	0	0.028	0.005	14.264	0.031	0.031	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.007	0.014	15.966	0.422	0.422	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.018	0.011	17.016	0.144	0.144	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.046	-0.034	15.843	-0.042	-0.042	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.009	-0.011	11.508	0.361	0.361	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.033	0.015	15.459	0.293	0.293	0.000	0.000	0.000	0.000
193	B	320	TYR	0	0.044	-0.015	18.527	0.106	0.106	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.797	-0.866	13.196	18.650	18.650	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.039	-0.009	12.387	0.496	0.496	0.000	0.000	0.000	0.000
196	B	323	LEU	0	-0.011	-0.004	16.750	0.046	0.046	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.075	-0.045	19.730	-0.350	-0.350	0.000	0.000	0.000	0.000
198	B	325	GLY	0	-0.036	-0.015	16.862	-0.160	-0.160	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.923	0.957	16.404	-12.188	-12.188	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.037	0.026	15.732	-0.351	-0.351	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.014	-0.018	17.679	-0.402	-0.402	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.039	-0.033	20.055	-0.509	-0.509	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.915	-0.934	18.197	14.327	14.327	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.003	-0.008	20.213	-0.547	-0.547	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.046	-0.023	21.387	0.050	0.050	0.000	0.000	0.000	0.000
206	B	333	THR	0	-0.005	0.003	23.211	-0.039	-0.039	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.092	0.035	16.787	0.135	0.135	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.009	0.013	22.559	0.143	0.143	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.932	-0.978	25.865	9.960	9.960	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.064	0.048	19.797	-0.113	-0.113	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.020	-0.008	23.067	-0.011	-0.011	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.873	0.934	24.367	-9.413	-9.413	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.880	0.938	24.630	-9.781	-9.781	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.056	0.041	19.941	-0.180	-0.180	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.021	-0.006	24.198	-0.277	-0.277	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.853	0.932	27.033	-8.791	-8.791	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.059	-0.031	26.378	-0.177	-0.177	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.864	-0.920	27.528	8.857	8.857	0.000	0.000	0.000	0.000
219	B	346	PHE	0	0.009	-0.002	24.879	0.308	0.308	0.000	0.000	0.000	0.000
220	B	347	THR	0	-0.031	-0.010	26.604	-0.262	-0.262	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.019	0.004	25.180	0.387	0.387	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.014	0.012	25.178	-0.336	-0.336	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.916	-0.965	28.197	9.666	9.666	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.041	-0.038	23.770	-0.119	-0.119	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.018	0.015	25.208	0.048	0.048	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.064	0.031	27.785	-0.488	-0.488	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.887	-0.953	29.199	8.743	8.743	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.028	0.024	30.085	-0.039	-0.039	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.050	0.029	25.376	0.168	0.168	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.867	0.926	26.069	-9.707	-9.707	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.907	-0.946	27.922	9.202	9.202	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.028	0.033	22.743	-0.042	-0.042	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.011	0.009	21.726	0.016	0.016	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.008	-0.004	24.159	-0.106	-0.106	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.854	0.934	26.787	-9.792	-9.792	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.014	-0.008	20.655	-0.115	-0.115	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.072	-0.021	20.663	0.061	0.061	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.929	0.980	24.396	-9.359	-9.359	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.020	-0.004	26.247	0.058	0.058	0.000	0.000	0.000	0.000
240	B	367	ASN	0	-0.032	-0.013	27.565	0.121	0.121	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.096	0.046	25.340	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	369	SER	0	0.004	-0.010	26.652	0.121	0.121	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.068	-0.038	29.408	0.022	0.022	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.762	0.881	22.257	-10.460	-10.460	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.035	0.017	24.796	-0.136	-0.136	0.000	0.000	0.000	0.000
246	B	373	MET	0	0.057	0.047	22.736	0.192	0.192	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.034	-0.011	19.000	-0.067	-0.067	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.923	0.968	22.887	-9.303	-9.303	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.856	-0.925	26.044	9.059	9.059	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.071	-0.036	20.891	0.000	0.000	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.001	-0.047	20.924	0.060	0.060	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.961	-0.968	24.372	8.887	8.887	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.077	-0.030	26.223	-0.021	-0.021	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.051	0.002	27.904	0.245	0.245	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.049	-0.039	22.398	0.109	0.109	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.049	0.021	22.941	0.310	0.310	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.014	-0.019	25.323	0.094	0.094	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.059	-0.004	27.734	0.005	0.005	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.095	-0.051	25.358	0.010	0.010	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.854	-0.903	22.777	13.187	13.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:2:0C5)