FMO DATABASE

FMODB ID: P2JRP

Calculation Name: 3UOL-B-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: n~4~-(2-chlorophenyl)-n~2~-[4-(1h-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

ligand 3-letter code: 0C7

PDB ID: 3UOL

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3765699.80691
FMO2-HF: Nuclear repulsion	3659625.073254
FMO2-HF: Total energy	-106074.733656
FMO2-MP2: Total energy	-106388.418131

3D Structure

Snapshot

Ligand structure

0C7

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.
-109.065	-69.972	54.470	-26.158	-67.409	0.014

Interactive mode: IFIE and PIEDA for fragment #261(B:1:0C7)

Summations of interaction energy for fragment #261(B:1:0C7)

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.
-109.065	-69.972	54.47	-26.158	-67.409	-0.014

Interaction energy analysis for fragmet #261(B:1:0C7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.009

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	0.815	0.900	15.135	0.029	0.029	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.094	0.039	17.601	-0.031	-0.031	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.028	0.019	14.641	0.024	0.024	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.882	-0.943	16.649	0.566	0.566	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.863	-0.933	16.737	0.180	0.180	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.062	-0.036	11.896	-0.033	-0.033	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.968	-0.968	14.744	0.961	0.961	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.037	-0.025	11.400	0.101	0.101	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.036	0.020	10.657	-0.083	-0.083	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.943	0.959	2.240	-23.321	-21.334	3.164	-1.994	-3.158	0.031
11	B	138	PRO	0	-0.021	-0.021	6.897	0.096	0.096	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.033	-0.020	2.586	-5.046	0.475	2.712	-1.835	-6.397	0.022
13	B	140	GLY	0	0.037	0.002	2.590	-6.116	-2.695	1.708	-2.051	-3.079	-0.011
14	B	141	LYS	1	0.884	0.944	3.274	-1.780	-1.998	0.047	0.585	-0.413	0.001
15	B	142	GLY	0	0.065	0.037	6.636	-0.395	-0.395	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.922	0.966	8.487	0.137	0.137	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.037	0.017	10.913	0.071	0.071	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.013	0.034	10.752	-0.048	-0.048	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.044	-0.042	7.035	0.004	0.004	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.056	0.039	2.710	-4.035	-1.038	1.125	-0.936	-3.186	0.012
21	B	148	TYR	0	0.023	0.017	4.905	0.954	1.114	-0.001	-0.007	-0.153	0.000
22	B	149	LEU	0	-0.001	0.022	5.478	-0.223	-0.223	0.000	0.000	0.000	0.000
23	B	150	ALA	0	0.027	0.009	7.618	-0.275	-0.275	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.922	0.963	9.641	-0.990	-0.990	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.831	-0.907	12.030	0.194	0.194	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.907	0.939	14.284	-0.582	-0.582	0.000	0.000	0.000	0.000
27	B	154	GLN	0	0.019	0.029	17.841	0.040	0.040	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.079	-0.050	15.908	0.009	0.009	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.956	0.981	16.229	-0.343	-0.343	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.013	0.025	9.660	0.086	0.086	0.000	0.000	0.000	0.000
31	B	158	ILE	0	-0.008	-0.015	7.686	0.123	0.123	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.035	-0.018	6.395	-0.368	-0.368	0.000	0.000	0.000	0.000
33	B	160	ALA	0	-0.006	-0.011	2.917	0.040	1.170	0.442	-0.499	-1.073	0.004
34	B	161	LEU	0	0.010	0.003	4.960	-1.261	-1.128	-0.001	-0.006	-0.127	0.000
35	B	162	LYS	1	0.884	0.986	3.802	2.273	2.712	0.001	-0.051	-0.389	0.000
36	B	163	VAL	0	-0.018	-0.011	6.887	-0.228	-0.228	0.000	0.000	0.000	0.000
37	B	164	LEU	0	-0.009	-0.004	8.762	0.107	0.107	0.000	0.000	0.000	0.000
38	B	165	PHE	0	-0.004	-0.035	11.808	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.984	0.973	15.215	-0.057	-0.057	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.054	0.042	17.268	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.095	-0.066	15.465	-0.073	-0.073	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.048	0.006	13.189	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.822	-0.887	17.290	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.953	0.984	21.016	-0.117	-0.117	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.064	-0.024	17.583	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	173	GLY	0	-0.035	-0.018	19.506	-0.033	-0.033	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.025	-0.016	15.708	-0.032	-0.032	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.798	-0.933	18.002	-0.073	-0.073	0.000	0.000	0.000	0.000
49	B	176	HIS	0	0.007	-0.012	18.378	-0.070	-0.070	0.000	0.000	0.000	0.000
50	B	177	GLN	0	0.028	0.032	17.457	0.016	0.016	0.000	0.000	0.000	0.000
51	B	178	LEU	0	-0.016	-0.013	12.476	-0.020	-0.020	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.899	0.956	15.584	0.087	0.087	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.968	1.005	17.287	0.358	0.358	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.913	-0.968	13.458	-0.824	-0.824	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.045	0.009	12.379	-0.058	-0.058	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.894	-0.952	13.820	-0.527	-0.527	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.038	-0.026	14.142	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	185	GLN	0	0.002	-0.004	9.232	-0.135	-0.135	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.038	0.009	11.657	-0.146	-0.146	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.061	-0.038	13.554	0.004	0.004	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.073	-0.023	12.691	0.051	0.051	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.906	0.951	12.535	0.614	0.614	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.054	0.014	12.493	0.040	0.040	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.028	0.033	11.648	-0.141	-0.141	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.021	-0.022	11.054	-0.055	-0.055	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.066	-0.002	9.711	-0.039	-0.039	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.050	-0.007	2.127	-1.157	-0.821	2.296	-0.610	-2.022	-0.003
68	B	195	ARG	1	0.994	0.998	6.438	1.153	1.153	0.000	0.000	0.000	0.000
69	B	196	LEU	0	-0.022	-0.012	6.542	-0.529	-0.529	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.059	-0.021	7.408	0.247	0.247	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.051	0.011	10.307	0.170	0.170	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.032	-0.014	11.055	-0.091	-0.091	0.000	0.000	0.000	0.000
73	B	200	PHE	0	-0.013	0.006	13.167	0.041	0.041	0.000	0.000	0.000	0.000
74	B	201	HIS	0	-0.009	-0.019	14.799	0.006	0.006	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.733	-0.855	17.234	0.289	0.289	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.071	-0.045	19.993	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.029	-0.040	19.517	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.961	1.004	14.979	-0.647	-0.647	0.000	0.000	0.000	0.000
79	B	206	VAL	0	-0.047	-0.036	12.815	-0.050	-0.050	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.013	-0.002	11.139	0.138	0.138	0.000	0.000	0.000	0.000
81	B	208	LEU	0	0.009	0.004	7.301	-0.114	-0.114	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.043	0.002	7.738	0.110	0.110	0.000	0.000	0.000	0.000
83	B	210	LEU	0	0.024	-0.013	2.884	-0.984	-0.168	0.107	-0.160	-0.763	-0.001
84	B	211	GLU	-1	-0.806	-0.920	4.476	-1.495	-1.218	-0.001	-0.052	-0.224	0.000
85	B	212	TYR	0	-0.029	-0.015	2.508	-11.631	-5.803	1.815	-2.719	-4.924	-0.012
86	B	213	ALA	0	0.029	0.017	2.259	-6.049	-4.809	5.137	-2.245	-4.132	0.026
87	B	214	PRO	0	0.003	-0.011	1.829	-19.809	-21.754	13.595	-5.914	-5.736	-0.076
88	B	215	LEU	0	0.024	0.023	3.552	-1.101	0.110	0.045	-0.418	-0.838	-0.003
89	B	216	GLY	0	-0.075	-0.012	2.809	0.420	2.828	3.060	-1.962	-3.505	0.005
90	B	217	THR	0	0.046	0.009	2.641	-2.403	-2.245	1.934	1.488	-3.580	0.003
91	B	218	VAL	0	0.086	0.049	5.694	0.001	0.001	0.000	0.000	0.000	0.000
92	B	219	TYR	0	0.027	0.017	6.036	0.042	0.042	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.906	0.944	3.062	2.003	2.641	0.020	-0.110	-0.549	-0.001
94	B	221	GLU	-1	-0.814	-0.854	6.453	-0.889	-0.889	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.042	0.021	8.654	0.054	0.054	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.007	-0.011	7.642	-0.247	-0.247	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.801	0.905	5.353	1.944	1.944	0.000	0.000	0.000	0.000
98	B	225	LEU	0	0.023	0.012	10.300	0.115	0.115	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.058	0.003	13.170	0.083	0.083	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.927	0.953	15.071	0.355	0.355	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.034	-0.009	12.325	0.007	0.007	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.838	-0.906	17.699	-0.390	-0.390	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.758	-0.897	20.659	-0.375	-0.375	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.060	0.041	21.735	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.963	1.052	14.153	0.588	0.588	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.035	-0.018	17.676	-0.061	-0.061	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.070	0.056	18.541	-0.045	-0.045	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.015	0.006	17.976	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.120	-0.147	12.493	-0.050	-0.050	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.056	-0.039	15.807	-0.051	-0.051	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.000	-0.065	17.915	0.002	0.002	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.868	-0.922	14.707	-0.891	-0.891	0.000	0.000	0.000	0.000
113	B	240	LEU	0	-0.012	-0.005	11.544	-0.044	-0.044	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.039	0.021	14.986	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	242	ASN	0	0.007	0.010	17.843	0.057	0.057	0.000	0.000	0.000	0.000
116	B	243	ALA	0	-0.027	-0.011	13.452	0.008	0.008	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.039	0.000	14.111	0.016	0.016	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.014	0.006	16.763	0.058	0.058	0.000	0.000	0.000	0.000
119	B	246	TYR	0	0.005	0.017	15.765	0.027	0.027	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.019	0.013	14.801	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	248	HIS	0	0.032	0.017	17.596	0.059	0.059	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.104	-0.055	20.643	0.041	0.041	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.892	0.933	18.806	0.542	0.542	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.876	0.930	21.104	0.366	0.366	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.030	-0.006	15.255	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.007	0.004	17.755	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.035	-0.030	14.800	0.020	0.020	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.845	0.920	11.141	0.943	0.943	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.902	-0.962	8.835	-0.988	-0.988	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.058	-0.040	8.756	-0.177	-0.177	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.918	0.978	8.215	1.527	1.527	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.085	0.049	7.371	-0.322	-0.322	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.890	-0.976	4.285	-2.344	-2.152	0.000	-0.051	-0.141	0.000
134	B	261	ASN	0	-0.111	-0.048	2.399	-7.820	-5.504	1.237	-1.287	-2.266	-0.020
135	B	262	LEU	0	0.051	0.035	4.561	0.250	0.470	0.001	-0.002	-0.219	0.000
136	B	263	LEU	0	-0.040	-0.033	2.772	-4.473	-1.728	7.869	-1.677	-8.937	0.007
137	B	264	LEU	0	0.022	0.016	5.520	-0.100	-0.100	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.049	-0.033	5.538	-1.064	-1.064	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.062	-0.036	7.183	0.081	0.081	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.006	-0.004	9.217	0.031	0.031	0.000	0.000	0.000	0.000
141	B	268	GLY	0	0.019	-0.008	11.121	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.855	-0.901	9.826	-1.245	-1.245	0.000	0.000	0.000	0.000
143	B	270	LEU	0	0.054	0.042	9.669	-0.176	-0.176	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.840	0.906	6.823	1.615	1.615	0.000	0.000	0.000	0.000
145	B	272	ILE	0	-0.010	-0.008	7.089	-0.060	-0.060	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.046	-0.025	2.997	-0.939	-0.577	1.436	-0.503	-1.294	-0.003
147	B	274	ASP	-1	-0.750	-0.845	4.915	-1.533	-1.398	-0.001	-0.011	-0.124	0.000
148	B	275	PHE	0	-0.014	-0.027	5.638	-0.333	-0.200	-0.001	-0.001	-0.132	0.000
149	B	276	GLY	0	-0.017	-0.024	6.696	0.236	0.236	0.000	0.000	0.000	0.000
150	B	277	TRP	0	0.017	-0.023	7.682	0.283	0.283	0.000	0.000	0.000	0.000
151	B	278	SER	0	-0.057	-0.021	5.619	0.249	0.249	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.017	-0.007	2.670	-2.734	-1.225	4.599	-1.373	-4.735	0.012
153	B	280	HIS	0	0.034	0.021	3.077	-3.852	-1.875	0.978	-0.852	-2.103	-0.004
154	B	281	ALA	0	0.044	0.028	2.344	-1.481	1.077	1.130	-0.903	-2.786	-0.003
155	B	282	PRO	0	-0.052	-0.021	3.605	-1.222	-0.813	0.017	-0.002	-0.424	0.000
156	B	283	SER	0	-0.020	-0.024	5.696	-0.323	-0.323	0.000	0.000	0.000	0.000
157	B	284	SER	0	0.011	0.011	7.870	0.194	0.194	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.955	0.960	11.068	0.173	0.173	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.967	0.982	13.337	0.369	0.369	0.000	0.000	0.000	0.000
160	B	287	THR	0	0.096	0.043	12.272	0.025	0.025	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.095	-0.009	10.736	-0.082	-0.082	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.014	-0.020	11.351	-0.082	-0.082	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.015	0.002	14.123	0.030	0.030	0.000	0.000	0.000	0.000
164	B	291	GLY	0	0.095	0.055	12.372	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	292	THR	0	-0.079	-0.045	12.236	-0.047	-0.047	0.000	0.000	0.000	0.000
166	B	293	LEU	0	0.061	0.001	13.477	-0.034	-0.034	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.867	-0.919	15.012	-0.544	-0.544	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.088	-0.108	12.041	-0.033	-0.033	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.059	-0.017	15.348	0.000	0.000	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.028	0.017	17.854	0.028	0.028	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.030	-0.001	21.231	0.006	0.006	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.779	-0.879	23.274	-0.381	-0.381	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.019	-0.002	17.577	0.008	0.008	0.000	0.000	0.000	0.000
174	B	301	ILE	0	0.007	0.001	20.779	0.008	0.008	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-0.903	-0.924	22.599	-0.255	-0.255	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.024	0.004	24.944	0.021	0.021	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.796	0.908	26.298	0.306	0.306	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.048	-0.018	25.919	-0.013	-0.013	0.000	0.000	0.000	0.000
179	B	306	HIS	0	0.028	0.001	20.774	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.849	-0.936	23.759	-0.377	-0.377	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.934	-0.993	21.380	-0.448	-0.448	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.871	0.943	21.551	0.338	0.338	0.000	0.000	0.000	0.000
183	B	310	VAL	0	-0.005	0.004	17.729	-0.010	-0.010	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.751	-0.895	15.955	-0.732	-0.732	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.043	-0.019	17.867	-0.035	-0.035	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.015	0.022	18.586	0.032	0.032	0.000	0.000	0.000	0.000
187	B	314	SER	0	0.043	0.009	14.834	0.007	0.007	0.000	0.000	0.000	0.000
188	B	315	LEU	0	-0.010	0.018	16.255	-0.022	-0.022	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.051	0.017	17.628	0.005	0.005	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.035	-0.020	15.603	0.025	0.025	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.007	-0.007	11.532	-0.010	-0.010	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.062	0.009	15.283	0.016	0.016	0.000	0.000	0.000	0.000
193	B	320	TYR	0	0.032	-0.009	18.383	0.024	0.024	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.807	-0.847	12.921	-0.943	-0.943	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.025	-0.026	11.963	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.014	0.014	16.443	0.029	0.029	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.065	-0.042	19.507	0.041	0.041	0.000	0.000	0.000	0.000
198	B	325	GLY	0	-0.020	-0.018	16.586	0.029	0.029	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.892	0.934	16.805	0.372	0.372	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.028	0.032	15.532	0.023	0.023	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.017	-0.013	17.600	0.044	0.044	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.032	-0.035	20.025	0.038	0.038	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.882	-0.910	18.457	-0.458	-0.458	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.024	-0.024	20.197	0.042	0.042	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.041	-0.019	21.452	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	333	THR	0	-0.003	-0.003	23.080	0.012	0.012	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.078	0.022	17.687	-0.035	-0.035	0.000	0.000	0.000	0.000
208	B	335	GLN	0	0.025	0.010	22.748	-0.024	-0.024	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.868	-0.943	25.798	-0.230	-0.230	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.073	0.046	19.733	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.021	0.008	23.132	-0.010	-0.010	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.853	0.937	24.165	0.205	0.205	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.853	0.902	24.554	0.249	0.249	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.052	0.047	19.956	0.006	0.006	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.022	-0.002	24.229	0.009	0.009	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.781	0.853	27.172	0.220	0.220	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.035	-0.016	26.335	0.009	0.009	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.840	-0.866	27.266	-0.219	-0.219	0.000	0.000	0.000	0.000
219	B	346	PHE	0	0.007	-0.007	24.077	-0.014	-0.014	0.000	0.000	0.000	0.000
220	B	347	THR	0	-0.006	-0.002	26.487	0.015	0.015	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.031	0.012	24.734	-0.024	-0.024	0.000	0.000	0.000	0.000
222	B	349	PRO	0	0.011	0.020	24.674	0.021	0.021	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.872	-0.953	27.855	-0.228	-0.228	0.000	0.000	0.000	0.000
224	B	351	PHE	0	-0.049	-0.024	23.478	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.026	0.009	24.662	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.066	0.043	27.283	0.020	0.020	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.900	-0.978	28.546	-0.235	-0.235	0.000	0.000	0.000	0.000
228	B	355	GLY	0	0.005	0.014	29.891	0.002	0.002	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.066	0.028	24.794	-0.016	-0.016	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.841	0.906	25.734	0.253	0.253	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.823	-0.841	27.760	-0.298	-0.298	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.019	0.005	23.182	-0.006	-0.006	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.033	0.006	22.042	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.028	-0.016	24.315	0.000	0.000	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.788	0.867	27.448	0.306	0.306	0.000	0.000	0.000	0.000
236	B	363	LEU	0	-0.018	-0.001	21.639	0.002	0.002	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.059	-0.011	20.665	-0.011	-0.011	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.927	0.980	24.593	0.314	0.314	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.014	0.001	26.849	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.006	0.023	28.037	0.001	0.001	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.102	0.041	26.311	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.076	-0.059	27.632	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.010	-0.005	30.173	0.002	0.002	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.713	0.838	23.360	0.397	0.397	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.066	0.035	25.411	0.008	0.008	0.000	0.000	0.000	0.000
246	B	373	MET	0	-0.010	-0.008	25.702	-0.016	-0.016	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.052	0.008	19.901	0.001	0.001	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.953	0.962	23.551	0.345	0.345	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.844	-0.904	26.131	-0.310	-0.310	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.022	-0.004	21.338	0.006	0.006	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.037	-0.021	21.250	0.006	0.006	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.943	-0.979	24.747	-0.300	-0.300	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.050	-0.036	26.747	0.009	0.009	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.012	-0.017	28.110	-0.012	-0.012	0.000	0.000	0.000	0.000
255	B	382	TRP	0	-0.072	-0.050	22.064	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	383	ILE	0	-0.042	-0.015	22.250	-0.012	-0.012	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.035	-0.025	25.594	0.001	0.001	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.082	-0.021	28.031	0.005	0.005	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.062	-0.047	25.294	0.016	0.016	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.903	-0.928	21.740	-0.442	-0.442	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:1:0C7)