FMO DATABASE

FMODB ID: XQ1YX

Calculation Name: 3COH-B-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1h)-one

ligand 3-letter code: 83H

PDB ID: 3COH

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	-3709007.819191
FMO2-HF: Nuclear repulsion	3603374.673859
FMO2-HF: Total energy	-105633.145332
FMO2-MP2: Total energy	-105946.024449

3D Structure

Snapshot

Ligand structure

83H

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.
-68.870	-38.044	53.902	-22.761	-61.974	0.109

Interactive mode: IFIE and PIEDA for fragment #261(B:2:83H)

Summations of interaction energy for fragment #261(B:2:83H)

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.
-68.87	-38.044	53.902	-22.761	-61.974	-0.109

Interaction energy analysis for fragmet #261(B:2:83H)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.109 / q_NPA : -0.033

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	0.847	0.901	13.258	-0.036	-0.036	0.000	0.000	0.000	0.000
2	B	129	ALA	0	0.067	0.035	16.982	0.003	0.003	0.000	0.000	0.000	0.000
3	B	130	LEU	0	0.063	0.029	14.032	0.009	0.009	0.000	0.000	0.000	0.000
4	B	131	GLU	-1	-0.910	-0.955	16.252	0.177	0.177	0.000	0.000	0.000	0.000
5	B	132	ASP	-1	-0.893	-0.940	16.481	0.034	0.034	0.000	0.000	0.000	0.000
6	B	133	PHE	0	-0.030	-0.033	11.751	-0.015	-0.015	0.000	0.000	0.000	0.000
7	B	134	GLU	-1	-0.920	-0.961	14.759	0.017	0.017	0.000	0.000	0.000	0.000
8	B	135	ILE	0	-0.021	-0.013	10.506	0.003	0.003	0.000	0.000	0.000	0.000
9	B	136	GLY	0	0.032	0.015	9.677	-0.074	-0.074	0.000	0.000	0.000	0.000
10	B	137	ARG	1	0.951	0.964	6.136	-1.245	-1.245	0.000	0.000	0.000	0.000
11	B	138	PRO	0	-0.017	-0.012	6.456	0.177	0.177	0.000	0.000	0.000	0.000
12	B	139	LEU	0	-0.012	-0.003	2.405	-8.901	-2.668	7.319	-2.781	-10.772	0.025
13	B	140	GLY	0	0.046	0.020	2.458	-8.067	-5.038	3.539	-2.131	-4.437	-0.032
14	B	141	LYS	1	0.939	0.974	3.740	0.060	0.215	0.004	0.056	-0.215	0.000
15	B	142	GLY	0	0.034	0.026	6.763	-0.164	-0.164	0.000	0.000	0.000	0.000
16	B	143	LYS	1	0.928	0.949	7.919	0.092	0.092	0.000	0.000	0.000	0.000
17	B	144	PHE	0	0.053	0.027	10.979	0.032	0.032	0.000	0.000	0.000	0.000
18	B	145	GLY	0	0.020	0.004	9.661	0.023	0.023	0.000	0.000	0.000	0.000
19	B	146	ASN	0	-0.048	-0.020	6.544	-0.065	-0.065	0.000	0.000	0.000	0.000
20	B	147	VAL	0	0.038	0.030	2.255	-1.747	-1.437	4.536	-0.873	-3.973	0.005
21	B	148	TYR	0	-0.009	0.003	4.647	-0.013	0.242	-0.001	-0.016	-0.239	0.000
22	B	149	LEU	0	0.044	0.028	3.970	-0.005	0.472	0.001	-0.036	-0.442	0.000
23	B	150	ALA	0	-0.032	-0.020	6.919	-0.018	-0.018	0.000	0.000	0.000	0.000
24	B	151	ARG	1	0.925	0.992	9.272	0.041	0.041	0.000	0.000	0.000	0.000
25	B	152	GLU	-1	-0.769	-0.851	12.036	0.004	0.004	0.000	0.000	0.000	0.000
26	B	153	LYS	1	0.882	0.950	14.454	-0.184	-0.184	0.000	0.000	0.000	0.000
27	B	154	GLN	0	-0.023	-0.011	17.823	-0.045	-0.045	0.000	0.000	0.000	0.000
28	B	155	SER	0	-0.016	-0.032	15.968	-0.046	-0.046	0.000	0.000	0.000	0.000
29	B	156	LYS	1	0.839	0.911	15.167	0.092	0.092	0.000	0.000	0.000	0.000
30	B	157	PHE	0	0.003	0.019	9.411	-0.198	-0.198	0.000	0.000	0.000	0.000
31	B	158	ILE	0	0.004	-0.015	6.831	0.223	0.223	0.000	0.000	0.000	0.000
32	B	159	LEU	0	-0.038	-0.016	6.342	-0.209	-0.209	0.000	0.000	0.000	0.000
33	B	160	ALA	0	0.012	0.006	3.102	-1.964	-0.095	0.613	-0.758	-1.725	0.006
34	B	161	LEU	0	0.021	0.010	4.901	-0.781	-0.543	-0.001	-0.013	-0.224	0.000
35	B	162	LYS	1	0.966	0.980	3.871	0.118	0.443	0.001	-0.032	-0.294	0.000
36	B	163	VAL	0	-0.014	0.004	6.129	-0.222	-0.222	0.000	0.000	0.000	0.000
37	B	164	LEU	0	-0.017	-0.015	8.515	-0.028	-0.028	0.000	0.000	0.000	0.000
38	B	165	PHE	0	0.022	0.005	11.450	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	166	LYS	1	0.920	0.970	15.137	-0.136	-0.136	0.000	0.000	0.000	0.000
40	B	167	ALA	0	0.072	0.040	17.452	-0.015	-0.015	0.000	0.000	0.000	0.000
41	B	168	GLN	0	-0.039	-0.028	14.810	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	169	LEU	0	-0.027	-0.016	12.921	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	170	GLU	-1	-0.878	-0.946	16.894	0.065	0.065	0.000	0.000	0.000	0.000
44	B	171	LYS	1	0.896	0.954	20.343	-0.090	-0.090	0.000	0.000	0.000	0.000
45	B	172	ALA	0	-0.065	-0.028	18.054	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	173	GLY	0	0.043	0.048	20.190	-0.011	-0.011	0.000	0.000	0.000	0.000
47	B	174	VAL	0	-0.020	-0.019	15.420	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	175	GLU	-1	-0.861	-0.940	16.414	0.012	0.012	0.000	0.000	0.000	0.000
49	B	176	HIS	0	-0.017	-0.013	17.264	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	177	GLN	0	-0.004	0.000	14.526	0.006	0.006	0.000	0.000	0.000	0.000
51	B	178	LEU	0	-0.008	-0.002	10.816	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	179	ARG	1	0.976	0.967	13.222	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	180	ARG	1	0.974	1.005	15.716	0.100	0.100	0.000	0.000	0.000	0.000
54	B	181	GLU	-1	-0.917	-0.956	7.784	-0.268	-0.268	0.000	0.000	0.000	0.000
55	B	182	VAL	0	0.011	0.003	10.149	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	183	GLU	-1	-0.924	-0.967	11.876	-0.065	-0.065	0.000	0.000	0.000	0.000
57	B	184	ILE	0	-0.043	-0.010	13.009	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	185	GLN	0	0.002	-0.024	5.602	0.054	0.054	0.000	0.000	0.000	0.000
59	B	186	SER	0	-0.092	-0.029	10.932	0.002	0.002	0.000	0.000	0.000	0.000
60	B	187	HIS	0	-0.020	-0.004	12.448	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	188	LEU	0	-0.054	-0.027	11.596	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	189	ARG	1	0.882	0.919	12.366	0.252	0.252	0.000	0.000	0.000	0.000
63	B	190	HIS	0	0.080	0.038	12.748	-0.030	-0.030	0.000	0.000	0.000	0.000
64	B	191	PRO	0	0.025	0.016	12.153	0.005	0.005	0.000	0.000	0.000	0.000
65	B	192	ASN	0	0.017	0.011	11.467	-0.053	-0.053	0.000	0.000	0.000	0.000
66	B	193	ILE	0	-0.060	-0.019	9.040	0.021	0.021	0.000	0.000	0.000	0.000
67	B	194	LEU	0	-0.030	-0.003	2.273	-0.745	-2.518	6.095	-1.235	-3.086	-0.002
68	B	195	ARG	1	0.938	0.983	6.324	0.110	0.110	0.000	0.000	0.000	0.000
69	B	196	LEU	0	0.015	0.004	6.013	0.340	0.340	0.000	0.000	0.000	0.000
70	B	197	TYR	0	-0.049	-0.041	7.674	-0.135	-0.135	0.000	0.000	0.000	0.000
71	B	198	GLY	0	0.015	0.002	9.222	-0.071	-0.071	0.000	0.000	0.000	0.000
72	B	199	TYR	0	-0.008	0.002	9.578	0.071	0.071	0.000	0.000	0.000	0.000
73	B	200	PHE	0	0.005	0.010	11.820	-0.042	-0.042	0.000	0.000	0.000	0.000
74	B	201	HIS	0	0.006	-0.001	13.890	0.040	0.040	0.000	0.000	0.000	0.000
75	B	202	ASP	-1	-0.734	-0.826	16.484	0.210	0.210	0.000	0.000	0.000	0.000
76	B	203	ALA	0	-0.001	-0.013	19.190	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	204	THR	0	-0.027	-0.021	19.222	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	205	ARG	1	0.900	0.949	14.266	-0.308	-0.308	0.000	0.000	0.000	0.000
79	B	206	VAL	0	0.012	0.006	11.966	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	207	TYR	0	-0.052	-0.057	10.365	0.070	0.070	0.000	0.000	0.000	0.000
81	B	208	LEU	0	-0.005	-0.012	6.286	-0.085	-0.085	0.000	0.000	0.000	0.000
82	B	209	ILE	0	-0.020	-0.003	6.401	0.239	0.239	0.000	0.000	0.000	0.000
83	B	210	LEU	0	-0.002	-0.018	2.305	-1.103	-0.790	1.829	-0.417	-1.724	-0.001
84	B	211	GLU	-1	-0.756	-0.854	4.504	-0.967	-0.748	-0.001	-0.046	-0.173	0.000
85	B	212	TYR	0	0.020	0.014	2.175	-4.503	2.351	7.910	-4.358	-10.407	-0.008
86	B	213	ALA	0	0.047	0.018	1.527	-1.687	-3.079	9.874	-3.657	-4.825	-0.025
87	B	214	PRO	0	0.006	-0.018	2.200	-17.236	-13.319	3.010	-3.042	-3.885	-0.046
88	B	215	LEU	0	0.015	0.000	2.472	-10.281	-5.745	1.740	-2.630	-3.647	-0.036
89	B	216	GLY	0	-0.011	0.014	2.335	0.306	2.683	5.009	-2.749	-4.637	0.001
90	B	217	THR	0	-0.004	-0.012	3.112	0.472	-0.686	0.309	2.999	-2.151	0.001
91	B	218	VAL	0	0.089	0.037	5.719	0.043	0.043	0.000	0.000	0.000	0.000
92	B	219	TYR	0	-0.004	0.010	7.303	0.202	0.202	0.000	0.000	0.000	0.000
93	B	220	ARG	1	0.912	0.941	3.598	-1.101	-0.675	0.005	-0.041	-0.391	0.000
94	B	221	GLU	-1	-0.865	-0.926	6.987	-0.040	-0.040	0.000	0.000	0.000	0.000
95	B	222	LEU	0	0.015	0.004	8.365	0.074	0.074	0.000	0.000	0.000	0.000
96	B	223	GLN	0	-0.069	-0.038	9.498	0.161	0.161	0.000	0.000	0.000	0.000
97	B	224	LYS	1	0.880	0.964	7.504	-0.699	-0.699	0.000	0.000	0.000	0.000
98	B	225	LEU	0	0.002	-0.015	11.055	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	226	SER	0	-0.050	-0.003	13.795	-0.035	-0.035	0.000	0.000	0.000	0.000
100	B	227	LYS	1	0.917	0.956	16.040	-0.016	-0.016	0.000	0.000	0.000	0.000
101	B	228	PHE	0	-0.054	-0.031	11.296	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	229	ASP	-1	-0.818	-0.895	16.868	-0.281	-0.281	0.000	0.000	0.000	0.000
103	B	230	GLU	-1	-0.799	-0.940	19.420	-0.206	-0.206	0.000	0.000	0.000	0.000
104	B	231	GLN	0	0.019	0.023	20.376	-0.013	-0.013	0.000	0.000	0.000	0.000
105	B	232	ARG	1	0.899	0.977	10.345	0.582	0.582	0.000	0.000	0.000	0.000
106	B	233	THR	0	-0.034	-0.027	16.784	-0.060	-0.060	0.000	0.000	0.000	0.000
107	B	234	ALA	0	0.012	0.007	18.508	-0.033	-0.033	0.000	0.000	0.000	0.000
108	B	235	THR	0	0.041	0.019	17.071	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	236	TYR	0	-0.024	-0.015	10.955	0.013	0.013	0.000	0.000	0.000	0.000
110	B	237	ILE	0	-0.022	-0.032	16.742	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	238	THR	0	0.016	0.009	19.169	0.028	0.028	0.000	0.000	0.000	0.000
112	B	239	GLU	-1	-0.854	-0.945	14.707	-0.989	-0.989	0.000	0.000	0.000	0.000
113	B	240	LEU	0	0.002	-0.003	12.840	0.009	0.009	0.000	0.000	0.000	0.000
114	B	241	ALA	0	0.025	0.020	15.893	0.040	0.040	0.000	0.000	0.000	0.000
115	B	242	ASN	0	0.017	0.000	17.739	0.079	0.079	0.000	0.000	0.000	0.000
116	B	243	ALA	0	-0.013	0.004	13.159	0.034	0.034	0.000	0.000	0.000	0.000
117	B	244	LEU	0	0.033	-0.009	15.101	0.037	0.037	0.000	0.000	0.000	0.000
118	B	245	SER	0	0.008	0.012	16.982	0.042	0.042	0.000	0.000	0.000	0.000
119	B	246	TYR	0	-0.016	-0.002	14.970	0.033	0.033	0.000	0.000	0.000	0.000
120	B	247	CYS	0	-0.044	-0.024	14.353	0.025	0.025	0.000	0.000	0.000	0.000
121	B	248	HIS	0	-0.033	-0.041	16.940	0.031	0.031	0.000	0.000	0.000	0.000
122	B	249	SER	0	-0.027	-0.010	20.351	0.022	0.022	0.000	0.000	0.000	0.000
123	B	250	LYS	1	0.824	0.929	17.479	0.223	0.223	0.000	0.000	0.000	0.000
124	B	251	ARG	1	0.900	0.951	19.977	0.170	0.170	0.000	0.000	0.000	0.000
125	B	252	VAL	0	-0.040	-0.013	14.369	0.011	0.011	0.000	0.000	0.000	0.000
126	B	253	ILE	0	0.016	-0.005	17.720	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	254	HIS	0	-0.055	-0.029	16.618	0.003	0.003	0.000	0.000	0.000	0.000
128	B	255	ARG	1	0.857	0.938	10.654	0.288	0.288	0.000	0.000	0.000	0.000
129	B	256	ASP	-1	-0.830	-0.936	11.290	-0.358	-0.358	0.000	0.000	0.000	0.000
130	B	257	ILE	0	-0.018	-0.016	10.884	-0.071	-0.071	0.000	0.000	0.000	0.000
131	B	258	LYS	1	0.913	0.982	10.890	0.338	0.338	0.000	0.000	0.000	0.000
132	B	259	PRO	0	0.083	0.030	10.296	-0.100	-0.100	0.000	0.000	0.000	0.000
133	B	260	GLU	-1	-0.964	-0.994	7.192	-0.432	-0.432	0.000	0.000	0.000	0.000
134	B	261	ASN	0	-0.076	-0.029	5.927	-0.353	-0.353	0.000	0.000	0.000	0.000
135	B	262	LEU	0	-0.009	0.010	7.041	0.014	0.014	0.000	0.000	0.000	0.000
136	B	263	LEU	0	-0.049	-0.028	2.333	-3.786	-0.396	2.102	-0.936	-4.557	0.003
137	B	264	LEU	0	0.031	0.019	5.545	0.380	0.380	0.000	0.000	0.000	0.000
138	B	265	GLY	0	-0.017	-0.020	5.651	-2.530	-2.530	0.000	0.000	0.000	0.000
139	B	266	SER	0	-0.015	-0.037	7.533	-0.391	-0.391	0.000	0.000	0.000	0.000
140	B	267	ALA	0	-0.050	-0.010	9.443	0.204	0.204	0.000	0.000	0.000	0.000
141	B	268	GLY	0	-0.016	0.002	9.262	0.315	0.315	0.000	0.000	0.000	0.000
142	B	269	GLU	-1	-0.788	-0.882	10.287	-2.007	-2.007	0.000	0.000	0.000	0.000
143	B	270	LEU	0	-0.007	0.001	9.911	-0.462	-0.462	0.000	0.000	0.000	0.000
144	B	271	LYS	1	0.742	0.841	6.853	1.797	1.797	0.000	0.000	0.000	0.000
145	B	272	ILE	0	0.030	0.013	7.463	0.022	0.022	0.000	0.000	0.000	0.000
146	B	273	ALA	0	-0.004	-0.011	3.467	-0.177	0.049	0.009	-0.065	-0.170	0.000
147	B	274	ASP	-1	-0.845	-0.911	5.550	-0.405	-0.405	0.000	0.000	0.000	0.000
148	B	275	PHE	0	-0.051	-0.019	6.779	0.082	0.082	0.000	0.000	0.000	0.000
149	B	276	GLY	0	0.120	0.065	9.664	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	277	TRP	0	-0.109	-0.060	13.389	0.031	0.031	0.000	0.000	0.000	0.000
151	B	278	SER	0	0.041	0.023	16.622	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	279	VAL	0	-0.021	-0.014	19.743	0.014	0.014	0.000	0.000	0.000	0.000
153	B	280	HIS	0	0.022	0.009	20.907	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	281	ALA	0	0.050	0.013	25.113	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	282	PRO	0	-0.050	0.000	28.436	0.006	0.006	0.000	0.000	0.000	0.000
156	B	283	SER	0	0.014	-0.012	30.425	0.000	0.000	0.000	0.000	0.000	0.000
157	B	284	SER	0	-0.020	-0.005	33.083	0.001	0.001	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.950	0.977	32.060	0.043	0.043	0.000	0.000	0.000	0.000
159	B	286	ARG	1	0.992	1.004	28.433	0.023	0.023	0.000	0.000	0.000	0.000
160	B	287	THR	0	-0.001	-0.015	25.285	0.009	0.009	0.000	0.000	0.000	0.000
161	B	288	THR	0	-0.025	0.000	25.294	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	289	LEU	0	0.044	0.010	18.949	0.004	0.004	0.000	0.000	0.000	0.000
163	B	290	CYS	0	-0.049	-0.044	18.905	0.021	0.021	0.000	0.000	0.000	0.000
164	B	291	GLY	0	-0.014	0.020	17.156	0.002	0.002	0.000	0.000	0.000	0.000
165	B	292	THR	0	0.059	0.039	16.930	0.011	0.011	0.000	0.000	0.000	0.000
166	B	293	LEU	0	-0.013	-0.026	18.590	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	294	ASP	-1	-0.794	-0.892	19.998	-0.098	-0.098	0.000	0.000	0.000	0.000
168	B	295	TYR	0	-0.017	-0.091	16.063	-0.018	-0.018	0.000	0.000	0.000	0.000
169	B	296	LEU	0	-0.049	-0.020	19.278	-0.010	-0.010	0.000	0.000	0.000	0.000
170	B	297	PRO	0	0.019	0.023	21.498	0.010	0.010	0.000	0.000	0.000	0.000
171	B	298	PRO	0	0.025	-0.001	24.593	0.008	0.008	0.000	0.000	0.000	0.000
172	B	299	GLU	-1	-0.757	-0.889	26.131	-0.116	-0.116	0.000	0.000	0.000	0.000
173	B	300	MET	0	-0.015	0.000	20.955	0.000	0.000	0.000	0.000	0.000	0.000
174	B	301	ILE	0	-0.021	-0.002	24.666	0.010	0.010	0.000	0.000	0.000	0.000
175	B	302	GLU	-1	-1.029	-1.023	26.771	-0.055	-0.055	0.000	0.000	0.000	0.000
176	B	303	GLY	0	-0.024	-0.002	28.620	0.006	0.006	0.000	0.000	0.000	0.000
177	B	304	ARG	1	0.897	0.963	29.615	0.073	0.073	0.000	0.000	0.000	0.000
178	B	305	MET	0	-0.004	-0.012	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	306	HIS	0	-0.028	-0.029	21.466	0.002	0.002	0.000	0.000	0.000	0.000
180	B	307	ASP	-1	-0.839	-0.921	25.414	-0.134	-0.134	0.000	0.000	0.000	0.000
181	B	308	GLU	-1	-0.890	-0.963	21.947	-0.180	-0.180	0.000	0.000	0.000	0.000
182	B	309	LYS	1	0.860	0.940	22.118	0.148	0.148	0.000	0.000	0.000	0.000
183	B	310	VAL	0	-0.033	-0.012	19.922	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	311	ASP	-1	-0.767	-0.866	17.566	-0.263	-0.263	0.000	0.000	0.000	0.000
185	B	312	LEU	0	-0.016	-0.008	19.660	-0.018	-0.018	0.000	0.000	0.000	0.000
186	B	313	TRP	0	0.013	0.012	21.778	0.002	0.002	0.000	0.000	0.000	0.000
187	B	314	SER	0	-0.006	-0.011	17.505	0.002	0.002	0.000	0.000	0.000	0.000
188	B	315	LEU	0	0.008	0.009	18.066	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	316	GLY	0	0.015	0.003	19.767	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	317	VAL	0	-0.013	-0.006	19.097	0.013	0.013	0.000	0.000	0.000	0.000
191	B	318	LEU	0	-0.019	-0.003	14.113	0.012	0.012	0.000	0.000	0.000	0.000
192	B	319	CYS	0	-0.037	0.001	18.111	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	320	TYR	0	-0.022	-0.019	20.713	0.014	0.014	0.000	0.000	0.000	0.000
194	B	321	GLU	-1	-0.816	-0.865	16.234	-0.149	-0.149	0.000	0.000	0.000	0.000
195	B	322	PHE	0	-0.027	-0.018	13.659	0.009	0.009	0.000	0.000	0.000	0.000
196	B	323	LEU	0	0.019	0.026	17.856	0.024	0.024	0.000	0.000	0.000	0.000
197	B	324	VAL	0	-0.052	-0.035	20.766	0.032	0.032	0.000	0.000	0.000	0.000
198	B	325	GLY	0	-0.017	-0.009	17.708	0.033	0.033	0.000	0.000	0.000	0.000
199	B	326	LYS	1	0.892	0.957	17.632	0.006	0.006	0.000	0.000	0.000	0.000
200	B	327	PRO	0	0.029	0.019	18.468	-0.016	-0.016	0.000	0.000	0.000	0.000
201	B	328	PRO	0	-0.014	-0.008	20.777	0.019	0.019	0.000	0.000	0.000	0.000
202	B	329	PHE	0	-0.039	-0.033	23.750	0.011	0.011	0.000	0.000	0.000	0.000
203	B	330	GLU	-1	-0.918	-0.950	19.655	-0.020	-0.020	0.000	0.000	0.000	0.000
204	B	331	ALA	0	-0.023	-0.009	24.035	0.009	0.009	0.000	0.000	0.000	0.000
205	B	332	ASN	0	-0.036	-0.021	25.768	0.011	0.011	0.000	0.000	0.000	0.000
206	B	333	THR	0	0.020	0.014	27.758	0.003	0.003	0.000	0.000	0.000	0.000
207	B	334	TYR	0	0.065	0.034	24.569	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	335	GLN	0	-0.020	-0.020	27.600	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	336	GLU	-1	-0.842	-0.915	30.008	-0.017	-0.017	0.000	0.000	0.000	0.000
210	B	337	THR	0	0.082	0.035	24.131	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	338	TYR	0	0.002	0.001	27.569	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	339	LYS	1	0.804	0.898	28.737	0.009	0.009	0.000	0.000	0.000	0.000
213	B	340	ARG	1	0.883	0.936	28.546	0.023	0.023	0.000	0.000	0.000	0.000
214	B	341	ILE	0	0.059	0.047	24.219	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	342	SER	0	-0.063	-0.025	28.183	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	343	ARG	1	0.858	0.915	31.146	0.034	0.034	0.000	0.000	0.000	0.000
217	B	344	VAL	0	-0.005	0.000	29.145	0.000	0.000	0.000	0.000	0.000	0.000
218	B	345	GLU	-1	-0.885	-0.927	30.966	-0.031	-0.031	0.000	0.000	0.000	0.000
219	B	346	PHE	0	-0.017	-0.016	28.237	0.001	0.001	0.000	0.000	0.000	0.000
220	B	347	THR	0	-0.007	-0.001	29.803	0.003	0.003	0.000	0.000	0.000	0.000
221	B	348	PHE	0	0.038	0.027	27.644	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	349	PRO	0	-0.009	0.004	25.992	0.009	0.009	0.000	0.000	0.000	0.000
223	B	350	ASP	-1	-0.935	-0.981	29.243	-0.042	-0.042	0.000	0.000	0.000	0.000
224	B	351	PHE	0	0.006	-0.012	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	352	VAL	0	-0.042	0.006	25.588	-0.012	-0.012	0.000	0.000	0.000	0.000
226	B	353	THR	0	0.037	0.021	27.751	0.009	0.009	0.000	0.000	0.000	0.000
227	B	354	GLU	-1	-0.865	-0.957	29.911	-0.094	-0.094	0.000	0.000	0.000	0.000
228	B	355	GLY	0	-0.010	-0.004	30.441	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	356	ALA	0	0.057	0.031	26.154	-0.008	-0.008	0.000	0.000	0.000	0.000
230	B	357	ARG	1	0.895	0.951	27.753	0.075	0.075	0.000	0.000	0.000	0.000
231	B	358	ASP	-1	-0.822	-0.880	30.255	-0.137	-0.137	0.000	0.000	0.000	0.000
232	B	359	LEU	0	0.016	0.006	24.883	0.002	0.002	0.000	0.000	0.000	0.000
233	B	360	ILE	0	0.012	-0.001	24.602	0.000	0.000	0.000	0.000	0.000	0.000
234	B	361	SER	0	-0.039	-0.048	26.940	0.008	0.008	0.000	0.000	0.000	0.000
235	B	362	ARG	1	0.787	0.894	29.689	0.143	0.143	0.000	0.000	0.000	0.000
236	B	363	LEU	0	0.005	0.005	23.377	0.004	0.004	0.000	0.000	0.000	0.000
237	B	364	LEU	0	-0.044	-0.006	23.864	0.000	0.000	0.000	0.000	0.000	0.000
238	B	365	LYS	1	0.946	0.986	27.515	0.119	0.119	0.000	0.000	0.000	0.000
239	B	366	HIS	0	0.033	0.015	29.608	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	367	ASN	0	0.003	-0.002	30.841	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	368	PRO	0	0.082	0.026	27.940	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	369	SER	0	-0.007	-0.012	29.380	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	370	GLN	0	-0.066	-0.032	32.045	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	371	ARG	1	0.720	0.875	25.443	0.137	0.137	0.000	0.000	0.000	0.000
245	B	372	PRO	0	0.075	0.056	26.867	0.003	0.003	0.000	0.000	0.000	0.000
246	B	373	MET	0	-0.040	-0.026	26.601	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	374	LEU	0	0.040	0.015	20.480	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	375	ARG	1	0.957	0.972	24.072	0.256	0.256	0.000	0.000	0.000	0.000
249	B	376	GLU	-1	-0.826	-0.924	26.599	-0.171	-0.171	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.050	-0.017	23.059	0.003	0.003	0.000	0.000	0.000	0.000
251	B	378	LEU	0	-0.044	-0.023	21.760	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	379	GLU	-1	-0.975	-0.984	25.545	-0.213	-0.213	0.000	0.000	0.000	0.000
253	B	380	HIS	0	-0.014	0.004	28.192	0.008	0.008	0.000	0.000	0.000	0.000
254	B	381	PRO	0	0.029	0.013	29.567	-0.014	-0.014	0.000	0.000	0.000	0.000
255	B	382	TRP	0	0.035	0.011	22.532	-0.017	-0.017	0.000	0.000	0.000	0.000
256	B	383	ILE	0	0.002	0.017	23.646	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	384	THR	0	-0.055	-0.034	25.635	-0.016	-0.016	0.000	0.000	0.000	0.000
258	B	385	ALA	0	-0.060	-0.028	28.011	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	386	ASN	0	-0.081	-0.057	23.672	0.008	0.008	0.000	0.000	0.000	0.000
260	B	387	SER	-1	-0.906	-0.932	22.001	-0.467	-0.467	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(B:2:83H)