FMO DATABASE

FMODB ID: XN9QP

Calculation Name: 4DHF-B-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1h-pyrrol-3-yl}amino)-7h-pyrrolo[2,3-d]pyrimidine-6-carboxamide

ligand 3-letter code: 0K6

PDB ID: 4DHF

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	0K6=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3809063.905661
FMO2-HF: Nuclear repulsion	3703060.673443
FMO2-HF: Total energy	-106003.232217
FMO2-MP2: Total energy	-106317.904446

3D Structure

Snapshot

Ligand structure

0K6

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.
-48.048	-39.769	91.918	-27.430	-72.770	0.043

Interactive mode: IFIE and PIEDA for fragment #261(B:401:0K6)

Summations of interaction energy for fragment #261(B:401:0K6)

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.
-48.048	-39.769	91.918	-27.43	-72.77	-0.043

Interaction energy analysis for fragmet #261(B:401:0K6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.958 / q_NPA : 1.003

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	0.792	0.891	15.194	11.987	11.987	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.053	0.024	17.157	0.243	0.243	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.033	0.032	13.808	-0.474	-0.474	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.909	-0.970	16.281	-12.075	-12.075	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.774	-0.894	16.693	-11.951	-11.951	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.077	-0.048	12.470	-0.627	-0.627	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.923	-0.952	14.859	-14.482	-14.482	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.046	-0.025	11.075	-0.946	-0.946	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.042	0.023	10.666	0.207	0.207	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.909	0.955	2.103	17.791	20.880	4.875	-3.263	-4.701	0.043
11	B	138	PRO	0	0.018	-0.013	7.388	-0.358	-0.358	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.037	-0.037	2.586	-6.480	-1.435	3.767	-1.617	-7.195	0.017
13	B	140	GLY	0	-0.018	-0.027	1.838	-6.141	-9.248	17.620	-9.176	-5.337	-0.002
14	B	141	LYS	1	0.929	0.972	2.601	32.050	22.789	-0.156	10.191	-0.774	-0.004
15	B	142	GLY	0	0.030	0.038	4.232	-1.540	-1.389	0.000	-0.026	-0.125	0.000
16	B	143	LYS	1	0.903	0.954	4.025	23.218	23.554	0.000	-0.033	-0.303	0.000
17	B	144	PHE	0	0.058	0.015	7.853	0.699	0.699	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.059	0.030	8.948	0.585	0.585	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.028	-0.022	5.630	-1.488	-1.488	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.046	0.026	1.673	0.758	-4.808	15.135	-3.056	-6.512	0.010
21	B	148	TYR	0	-0.008	0.019	4.369	0.522	0.837	-0.001	-0.034	-0.281	0.000
22	B	149	LEU	0	0.016	0.021	5.460	-0.395	-0.395	0.000	0.000	0.000	0.000
23	B	150	ALA	0	-0.001	-0.007	7.585	1.077	1.077	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.957	0.988	9.604	15.620	15.620	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.804	-0.903	12.345	-13.029	-13.029	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.924	0.962	14.358	12.888	12.888	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.021	0.012	18.054	0.115	0.115	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.053	-0.038	15.814	-0.122	-0.122	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.892	0.937	15.946	13.840	13.840	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.017	0.029	8.841	-0.962	-0.962	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.025	-0.004	7.717	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.028	-0.016	6.145	-0.434	-0.434	0.000	0.000	0.000	0.000
33	B	160	ALA	0	0.001	-0.007	2.930	-1.298	-0.012	0.713	-0.634	-1.364	0.005
34	B	161	LEU	0	0.004	0.006	4.807	-0.218	0.036	-0.001	-0.014	-0.239	0.000
35	B	162	LYS	1	0.883	0.936	2.232	19.044	20.214	1.826	-0.759	-2.237	0.008
36	B	163	VAL	0	-0.018	-0.010	4.606	1.818	1.906	-0.001	-0.008	-0.079	0.000
37	B	164	LEU	0	-0.001	0.004	6.374	-0.219	-0.219	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.021	0.007	9.417	0.655	0.655	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.922	0.973	13.084	10.988	10.988	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.049	0.030	15.279	0.127	0.127	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.052	-0.041	13.158	-0.268	-0.268	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.005	0.006	10.168	0.012	0.012	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.789	-0.896	14.020	-10.176	-10.176	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.895	0.962	17.743	10.822	10.822	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.003	-0.020	15.051	0.141	0.141	0.000	0.000	0.000	0.000
46	B	173	GLY	0	-0.045	0.002	16.782	-0.065	-0.065	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.028	-0.018	11.789	0.024	0.024	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.883	-0.948	13.087	-10.878	-10.878	0.000	0.000	0.000	0.000
49	B	176	HIS	0	-0.045	-0.029	14.612	-0.125	-0.125	0.000	0.000	0.000	0.000
50	B	177	GLN	0	-0.008	-0.017	11.432	0.199	0.199	0.000	0.000	0.000	0.000
51	B	178	LEU	0	0.075	0.045	8.772	-0.371	-0.371	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.872	0.928	11.075	10.239	10.239	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.845	0.945	12.875	11.564	11.564	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.810	-0.887	5.631	-17.230	-17.230	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.042	0.009	10.412	-0.441	-0.441	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.784	-0.850	11.914	-12.890	-12.890	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.030	-0.034	12.402	0.047	0.047	0.000	0.000	0.000	0.000
58	B	185	GLN	0	0.023	0.001	5.777	-0.637	-0.637	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.050	-0.050	10.622	-0.343	-0.343	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.090	-0.053	12.640	0.537	0.537	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.045	0.000	12.436	0.552	0.552	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.799	0.874	13.245	12.885	12.885	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.081	0.031	13.293	0.113	0.113	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.031	0.023	12.351	-0.658	-0.658	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.010	0.017	11.693	-0.114	-0.114	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.049	-0.027	9.902	0.042	0.042	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.067	-0.015	2.633	-2.065	-0.795	0.844	-0.424	-1.690	-0.004
68	B	195	ARG	1	0.977	0.992	6.878	17.399	17.399	0.000	0.000	0.000	0.000
69	B	196	LEU	0	0.014	0.017	6.403	-1.867	-1.867	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.084	-0.045	7.416	0.923	0.923	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.036	0.004	10.486	1.004	1.004	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.035	-0.021	10.653	-0.715	-0.715	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.027	0.013	12.729	0.594	0.594	0.000	0.000	0.000	0.000
74	B	201	HIS	0	-0.006	-0.012	13.491	-0.305	-0.305	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.752	-0.858	15.806	-11.751	-11.751	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.006	-0.015	18.013	0.093	0.093	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.012	-0.007	17.259	-0.051	-0.051	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.885	0.927	12.472	12.587	12.587	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.003	-0.002	10.299	0.505	0.505	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.037	-0.015	9.241	-1.031	-1.031	0.000	0.000	0.000	0.000
81	B	208	LEU	0	0.014	-0.007	5.948	0.638	0.638	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.004	0.020	7.110	-1.472	-1.472	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.005	-0.005	2.068	-0.823	-0.184	2.467	-0.736	-2.371	-0.003
84	B	211	GLU	-1	-0.801	-0.913	4.826	-23.664	-23.296	-0.001	-0.070	-0.298	0.000
85	B	212	TYR	0	-0.013	-0.023	2.445	-17.581	-11.343	2.560	-3.178	-5.620	-0.016
86	B	213	ALA	0	0.049	0.027	1.991	-6.157	-9.185	12.033	-3.897	-5.108	0.030
87	B	214	PRO	0	-0.009	-0.004	1.765	-23.008	-26.117	13.050	-5.037	-4.904	-0.059
88	B	215	LEU	0	-0.018	-0.025	2.001	-30.563	-27.027	5.769	-3.869	-5.436	-0.046
89	B	216	GLY	0	-0.049	-0.005	2.226	-9.930	-6.334	6.680	-3.848	-6.429	-0.018
90	B	217	THR	0	0.041	0.024	2.627	6.876	5.030	1.653	3.803	-3.610	-0.002
91	B	218	VAL	0	0.100	0.032	5.144	-3.291	-3.132	-0.001	-0.015	-0.143	0.000
92	B	219	TYR	0	0.031	0.018	5.910	-0.206	-0.206	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.844	0.926	4.073	34.904	35.338	0.000	-0.038	-0.396	0.000
94	B	221	GLU	-1	-0.823	-0.931	6.275	-37.048	-37.048	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.045	0.040	7.067	1.744	1.744	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.024	0.002	9.102	-0.799	-0.799	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.837	0.928	5.223	43.768	43.768	0.000	0.000	0.000	0.000
98	B	225	LEU	0	0.021	0.001	9.243	0.941	0.941	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.080	-0.037	11.997	2.434	2.434	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.947	0.975	14.294	15.854	15.854	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.047	-0.024	10.640	-1.355	-1.355	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.852	-0.933	15.697	-16.620	-16.620	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.765	-0.908	18.131	-13.208	-13.208	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.068	0.052	18.629	0.411	0.411	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.854	0.978	9.776	25.743	25.743	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.011	-0.009	15.646	-0.715	-0.715	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.027	0.024	17.581	-0.094	-0.094	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.040	0.011	16.108	0.520	0.520	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.040	-0.018	10.001	-0.551	-0.551	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.047	-0.032	15.977	0.208	0.208	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.005	-0.019	18.379	0.764	0.764	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.871	-0.964	14.330	-20.400	-20.400	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.002	-0.011	12.484	0.296	0.296	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.021	0.034	15.968	0.599	0.599	0.000	0.000	0.000	0.000
115	B	242	ASN	0	0.046	0.010	18.447	1.118	1.118	0.000	0.000	0.000	0.000
116	B	243	ALA	0	0.005	-0.001	13.946	0.497	0.497	0.000	0.000	0.000	0.000
117	B	244	LEU	0	-0.005	-0.022	14.525	0.473	0.473	0.000	0.000	0.000	0.000
118	B	245	SER	0	-0.001	-0.002	16.968	0.741	0.741	0.000	0.000	0.000	0.000
119	B	246	TYR	0	-0.021	0.001	16.229	0.491	0.491	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.050	-0.021	14.546	0.325	0.325	0.000	0.000	0.000	0.000
121	B	248	HIS	0	-0.016	-0.014	17.285	0.665	0.665	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.066	-0.019	20.444	0.543	0.543	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.918	0.966	18.621	11.565	11.565	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.848	0.894	20.830	9.527	9.527	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.044	-0.006	15.195	0.183	0.183	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.035	0.021	16.758	-0.275	-0.275	0.000	0.000	0.000	0.000
127	B	254	HIS	0	0.006	-0.001	8.137	0.469	0.469	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.841	0.892	12.729	11.470	11.470	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.870	-0.929	9.408	-15.776	-15.776	0.000	0.000	0.000	0.000
130	B	257	ILE	0	0.002	0.006	10.084	-1.037	-1.037	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.959	0.995	8.670	17.734	17.734	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.048	0.022	8.375	-1.066	-1.066	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.951	-0.992	4.074	-24.228	-24.098	0.000	-0.020	-0.109	0.000
134	B	261	ASN	0	-0.080	-0.024	3.253	-5.293	-4.030	0.039	-0.470	-0.832	-0.004
135	B	262	LEU	0	-0.025	-0.001	5.242	1.329	1.457	-0.001	-0.003	-0.125	0.000
136	B	263	LEU	0	-0.014	-0.015	2.247	-8.074	-4.418	3.024	-0.994	-5.686	0.001
137	B	264	LEU	0	0.016	0.023	5.526	2.828	2.828	0.000	0.000	0.000	0.000
138	B	265	GLY	0	0.032	-0.005	5.443	-4.828	-4.828	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.058	-0.036	7.636	-2.254	-2.254	0.000	0.000	0.000	0.000
140	B	267	ALA	0	0.022	0.014	8.671	-1.023	-1.023	0.000	0.000	0.000	0.000
141	B	268	GLY	0	-0.026	-0.017	8.184	0.740	0.740	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.902	-0.928	9.214	-21.436	-21.436	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.016	0.017	9.789	-2.686	-2.686	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.791	0.883	7.100	24.765	24.765	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.012	0.013	8.137	-1.276	-1.276	0.000	0.000	0.000	0.000
146	B	273	ALA	0	0.020	0.012	3.586	-0.279	0.159	0.023	-0.126	-0.336	0.001
147	B	274	ASP	-1	-0.928	-0.961	3.776	-16.751	-16.168	0.003	-0.073	-0.512	0.000
148	B	275	PHE	0	-0.008	-0.014	4.780	-0.264	-0.240	-0.001	-0.006	-0.018	0.000
149	B	276	GLY	0	0.012	0.004	8.645	-0.027	-0.027	0.000	0.000	0.000	0.000
150	B	277	TRP	0	-0.059	-0.089	10.647	0.486	0.486	0.000	0.000	0.000	0.000
151	B	278	SER	0	0.040	0.059	10.719	-0.608	-0.608	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.061	-0.018	13.505	0.100	0.100	0.000	0.000	0.000	0.000
153	B	280	HIS	0	-0.004	0.010	17.003	-0.220	-0.220	0.000	0.000	0.000	0.000
154	B	281	ALA	0	-0.018	-0.012	19.973	0.164	0.164	0.000	0.000	0.000	0.000
155	B	282	PRO	0	0.053	0.013	22.144	-0.192	-0.192	0.000	0.000	0.000	0.000
156	B	283	SER	0	-0.055	-0.040	23.531	0.115	0.115	0.000	0.000	0.000	0.000
157	B	284	SER	0	-0.017	-0.011	21.690	-0.104	-0.104	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.974	0.996	15.398	10.966	10.966	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.882	0.966	22.766	8.412	8.412	0.000	0.000	0.000	0.000
160	B	287	THR	0	-0.012	-0.034	19.137	-0.088	-0.088	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.007	-0.016	19.117	0.268	0.268	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.076	0.056	20.328	-0.350	-0.350	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.050	-0.003	17.253	-0.147	-0.147	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.038	-0.013	16.484	0.123	0.123	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.082	-0.032	11.806	-0.374	-0.374	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.012	-0.012	15.140	0.251	0.251	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.818	-0.914	15.123	-13.596	-13.596	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.095	-0.133	12.423	-0.103	-0.103	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.033	-0.004	15.663	0.182	0.182	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.007	0.015	18.558	0.162	0.162	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.064	0.024	22.046	0.101	0.101	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.769	-0.891	23.795	-9.832	-9.832	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.044	-0.017	17.663	0.085	0.085	0.000	0.000	0.000	0.000
174	B	301	ILE	0	0.035	0.029	20.350	0.053	0.053	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.977	-0.986	23.622	-8.550	-8.550	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.029	-0.005	24.619	0.275	0.275	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.928	0.971	25.654	8.770	8.770	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.048	-0.020	25.666	-0.153	-0.153	0.000	0.000	0.000	0.000
179	B	306	HIS	0	0.012	0.015	20.544	-0.222	-0.222	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.817	-0.910	23.059	-9.526	-9.526	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.780	-0.901	20.575	-10.065	-10.065	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.812	0.916	20.986	9.399	9.399	0.000	0.000	0.000	0.000
183	B	310	VAL	0	0.003	0.007	17.772	-0.046	-0.046	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.713	-0.866	16.022	-13.216	-13.216	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.031	-0.014	18.080	-0.454	-0.454	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.029	0.030	19.405	0.092	0.092	0.000	0.000	0.000	0.000
187	B	314	SER	0	-0.016	-0.021	15.493	-0.174	-0.174	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.014	0.014	16.789	-0.548	-0.548	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.043	0.028	18.073	-0.350	-0.350	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.022	-0.010	16.810	-0.108	-0.108	0.000	0.000	0.000	0.000
191	B	318	LEU	0	0.003	-0.014	12.195	-0.473	-0.473	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.080	-0.021	16.179	-0.603	-0.603	0.000	0.000	0.000	0.000
193	B	320	TYR	0	-0.019	-0.037	19.080	-0.251	-0.251	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.764	-0.820	13.617	-18.312	-18.312	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.018	-0.008	12.680	-0.878	-0.878	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.032	0.029	16.838	-0.394	-0.394	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.074	-0.040	19.691	0.332	0.332	0.000	0.000	0.000	0.000
198	B	325	GLY	0	0.011	-0.004	16.687	0.089	0.089	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.779	0.892	16.662	14.210	14.210	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.068	0.040	15.179	0.469	0.469	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.004	0.009	18.001	0.382	0.382	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.022	-0.032	20.473	0.578	0.578	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.836	-0.906	17.461	-14.199	-14.199	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.021	-0.004	20.044	0.489	0.489	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.008	-0.012	20.499	-0.755	-0.755	0.000	0.000	0.000	0.000
206	B	333	THR	0	-0.027	-0.010	21.795	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.075	0.033	19.479	-0.023	-0.023	0.000	0.000	0.000	0.000
208	B	335	GLN	0	-0.004	-0.020	21.689	-0.093	-0.093	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.869	-0.956	24.858	-10.167	-10.167	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.096	0.047	19.690	0.226	0.226	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.001	0.019	23.025	0.063	0.063	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.948	0.986	24.682	8.688	8.688	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.874	0.950	24.062	10.960	10.960	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.007	0.020	20.480	0.107	0.107	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.025	-0.038	24.982	0.207	0.207	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.777	0.859	28.178	8.692	8.692	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.024	0.009	26.709	0.128	0.128	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.897	-0.929	27.957	-8.908	-8.908	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.003	-0.001	25.257	-0.309	-0.309	0.000	0.000	0.000	0.000
220	B	347	THR	0	0.009	0.002	27.155	0.226	0.226	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.027	0.024	25.567	-0.380	-0.380	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.038	0.029	24.863	0.357	0.357	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.881	-0.957	28.095	-9.962	-9.962	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.084	-0.039	22.433	0.113	0.113	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.038	0.001	24.571	-0.275	-0.275	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.046	0.013	26.422	0.585	0.585	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.892	-0.966	28.687	-9.484	-9.484	0.000	0.000	0.000	0.000
228	B	355	GLY	0	-0.003	0.002	29.610	0.150	0.150	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.075	0.041	25.143	0.002	0.002	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.881	0.938	26.816	10.295	10.295	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.852	-0.893	28.711	-9.449	-9.449	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.015	0.006	23.461	0.118	0.118	0.000	0.000	0.000	0.000
233	B	360	ILE	0	-0.014	-0.020	22.811	0.040	0.040	0.000	0.000	0.000	0.000
234	B	361	SER	0	0.016	-0.010	25.190	0.102	0.102	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.837	0.930	28.168	9.569	9.569	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.017	-0.018	22.026	0.251	0.251	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.035	0.007	21.632	-0.043	-0.043	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.933	0.979	25.414	9.329	9.329	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.064	0.023	27.475	-0.050	-0.050	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.032	0.037	28.790	-0.122	-0.122	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.072	0.033	26.688	-0.046	-0.046	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.042	-0.054	28.115	-0.107	-0.107	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.026	-0.025	30.395	-0.059	-0.059	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.708	0.857	23.956	10.107	10.107	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.089	0.059	26.179	0.153	0.153	0.000	0.000	0.000	0.000
246	B	373	MET	0	-0.033	-0.016	25.942	-0.172	-0.172	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.061	0.027	20.443	-0.031	-0.031	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.942	0.977	24.217	9.040	9.040	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.895	-0.955	27.156	-9.250	-9.250	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.035	-0.013	22.382	0.010	0.010	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.033	-0.034	22.596	-0.132	-0.132	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.935	-0.953	25.728	-9.634	-9.634	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.065	-0.053	27.429	-0.159	-0.159	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.035	0.024	28.727	-0.291	-0.291	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.032	-0.023	21.967	-0.308	-0.308	0.000	0.000	0.000	0.000
256	B	383	ILE	0	0.016	0.026	22.643	-0.419	-0.419	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.032	-0.028	24.605	-0.210	-0.210	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.072	-0.041	26.699	-0.028	-0.028	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.119	-0.077	22.473	-0.149	-0.149	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.898	-0.928	20.766	-15.332	-15.332	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:401:0K6)