FMO DATABASE

FMODB ID: XM3ZX

Calculation Name: 3K5U-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol

ligand 3-letter code: PFQ

PDB ID: 3K5U

Chain ID: A

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	-3773502.33378
FMO2-HF: Nuclear repulsion	3667891.001999
FMO2-HF: Total energy	-105611.331782
FMO2-MP2: Total energy	-105924.697032

3D Structure

Snapshot

Ligand structure

PFQ

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.
-103.510	-63.450	48.638	-22.948	-65.751	0.009

Interactive mode: IFIE and PIEDA for fragment #261(A:1001:PFQ)

Summations of interaction energy for fragment #261(A:1001:PFQ)

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.
-103.51	-63.45	48.638	-22.948	-65.751	-0.009

Interaction energy analysis for fragmet #261(A:1001:PFQ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : 0.017

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	0.788	0.885	14.645	-0.695	-0.695	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.077	0.028	17.245	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.033	0.016	13.637	0.051	0.051	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.914	-0.958	16.241	0.671	0.671	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.790	-0.890	16.175	0.669	0.669	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.054	-0.035	11.816	0.056	0.056	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.903	-0.934	14.596	0.727	0.727	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.033	-0.017	10.603	0.208	0.208	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.043	0.023	10.965	-0.223	-0.223	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.921	0.966	2.711	-7.338	-4.483	0.586	-1.638	-1.802	0.024
11	A	138	PRO	0	0.022	-0.013	6.779	0.584	0.584	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.055	-0.026	2.697	-7.397	-1.163	3.914	-2.169	-7.980	0.023
13	A	140	GLY	0	0.019	0.004	2.343	-6.933	-4.793	8.596	-4.326	-6.409	0.001
14	A	141	LYS	1	0.921	0.955	3.006	0.239	-2.273	0.434	3.820	-1.742	-0.004
15	A	142	GLY	0	0.079	0.051	3.430	-1.710	-0.910	0.029	-0.303	-0.527	-0.002
16	A	143	LYS	1	0.923	0.958	5.398	-0.194	-0.157	-0.001	-0.001	-0.036	0.000
17	A	144	PHE	0	0.033	0.005	8.889	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.040	0.005	7.771	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.087	0.001	5.280	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.068	0.041	2.162	-3.445	-1.399	5.651	-1.375	-6.322	0.005
21	A	148	TYR	0	-0.047	-0.055	4.264	-0.495	-0.148	-0.001	-0.014	-0.332	0.000
22	A	149	LEU	0	0.040	0.025	5.901	0.469	0.469	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.031	-0.009	7.541	-0.512	-0.512	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.905	0.944	9.522	-0.734	-0.734	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.797	-0.877	12.078	0.630	0.630	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.904	0.962	14.063	-0.818	-0.818	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.010	0.002	17.643	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.047	-0.038	15.388	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.912	0.941	15.782	-0.479	-0.479	0.000	0.000	0.000	0.000
30	A	157	PHE	0	-0.002	0.006	8.974	0.019	0.019	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.009	-0.006	7.919	0.143	0.143	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.036	-0.015	6.030	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.004	-0.005	2.607	-0.482	0.608	1.110	-0.703	-1.497	0.005
34	A	161	LEU	0	0.021	0.012	4.653	-0.779	-0.582	-0.001	-0.013	-0.183	0.000
35	A	162	LYS	1	0.927	0.973	2.470	-14.307	-10.651	0.468	-1.789	-2.336	0.019
36	A	163	VAL	0	0.004	0.000	5.329	-0.724	-0.668	-0.001	-0.002	-0.054	0.000
37	A	164	LEU	0	-0.013	0.014	6.671	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	165	PHE	0	-0.016	-0.023	10.238	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	166	LYS	1	1.010	0.996	13.829	-0.707	-0.707	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.076	0.057	16.333	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.023	-0.020	12.900	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.024	0.013	11.381	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.864	-0.927	15.435	0.370	0.370	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.927	0.978	16.591	-0.328	-0.328	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.118	-0.075	16.153	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.030	0.032	18.281	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.037	-0.031	13.062	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.918	-0.949	14.527	0.627	0.627	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.020	-0.010	15.080	0.059	0.059	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.019	-0.030	12.913	0.006	0.006	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.035	0.028	8.553	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.933	0.976	11.178	-0.469	-0.469	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.882	0.945	13.602	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.890	-0.946	9.095	0.031	0.031	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.017	-0.022	8.589	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.894	-0.948	10.304	0.058	0.058	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.006	0.004	11.845	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	185	GLN	0	0.036	0.028	6.706	0.057	0.057	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.072	-0.031	10.068	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.038	-0.013	12.200	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.057	-0.018	10.446	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.832	0.896	12.154	0.169	0.169	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.075	0.043	13.135	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.040	0.029	12.182	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.013	-0.003	11.811	0.065	0.065	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.051	-0.027	8.653	-0.247	-0.247	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.028	0.014	2.616	-1.299	0.199	0.581	-0.395	-1.684	-0.002
68	A	195	ARG	1	0.942	0.966	6.892	0.080	0.080	0.000	0.000	0.000	0.000
69	A	196	LEU	0	-0.009	-0.011	6.321	0.095	0.095	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.055	-0.027	7.032	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.033	0.008	9.996	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.017	-0.010	10.443	0.288	0.288	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.002	0.001	12.277	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	201	HIS	0	-0.058	-0.033	13.566	0.129	0.129	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.699	-0.835	15.913	0.829	0.829	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.001	-0.010	18.556	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.022	0.013	17.800	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.841	0.906	13.294	-0.950	-0.950	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.008	0.023	11.641	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.023	-0.024	9.575	0.251	0.251	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.004	-0.007	5.349	-0.182	-0.182	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.005	0.017	6.593	0.688	0.688	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.010	-0.015	2.508	-2.333	-0.292	1.402	-0.853	-2.589	0.003
84	A	211	GLU	-1	-0.725	-0.846	4.367	-0.475	-0.051	0.000	-0.096	-0.328	0.000
85	A	212	TYR	0	-0.035	-0.020	2.269	-10.771	-5.948	2.956	-2.911	-4.868	-0.013
86	A	213	ALA	0	0.031	0.018	2.220	-7.777	-7.107	4.801	-1.952	-3.520	0.022
87	A	214	PRO	0	-0.009	-0.023	2.180	-7.764	-5.799	3.677	-2.151	-3.491	-0.032
88	A	215	LEU	0	-0.013	-0.008	2.481	-7.567	-4.695	1.221	-1.828	-2.266	-0.028
89	A	216	GLY	0	-0.033	0.002	2.745	-1.211	1.119	3.382	-2.116	-3.595	0.002
90	A	217	THR	0	-0.003	-0.020	2.265	-0.741	-1.830	3.077	1.681	-3.668	-0.006
91	A	218	VAL	0	0.110	0.044	4.955	0.390	0.530	-0.001	-0.015	-0.123	0.000
92	A	219	TYR	0	0.013	0.019	5.650	0.244	0.244	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.800	0.869	4.874	2.031	2.031	0.000	0.000	0.000	0.000
94	A	221	GLU	-1	-0.795	-0.863	7.749	-0.957	-0.957	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.067	0.035	9.847	0.167	0.167	0.000	0.000	0.000	0.000
96	A	223	GLN	0	0.006	0.020	9.532	0.051	0.051	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.854	0.930	6.919	1.277	1.277	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.008	0.003	12.289	0.092	0.092	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.084	-0.015	14.832	0.076	0.076	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.949	0.959	16.897	0.464	0.464	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.047	-0.020	12.381	0.004	0.004	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.850	-0.913	18.533	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.769	-0.882	20.967	-0.436	-0.436	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.024	0.026	21.576	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.897	0.991	13.778	0.807	0.807	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.043	-0.029	18.126	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	234	ALA	0	-0.010	0.002	19.112	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.025	-0.016	17.766	0.010	0.010	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.058	-0.073	12.361	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.040	-0.025	16.635	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.017	-0.009	18.934	0.008	0.008	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.867	-0.954	15.152	-0.855	-0.855	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.014	-0.015	12.427	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.034	0.027	15.508	0.022	0.022	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.010	0.001	18.092	0.075	0.075	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.019	-0.007	13.093	0.049	0.049	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.029	0.002	13.640	0.038	0.038	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.019	-0.003	16.373	0.083	0.083	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.010	0.020	14.578	0.073	0.073	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.032	-0.015	12.918	0.034	0.034	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.015	0.005	16.441	0.098	0.098	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.123	-0.051	19.612	0.061	0.061	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.858	0.928	17.362	0.290	0.290	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.897	0.942	19.326	0.200	0.200	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.035	-0.009	13.540	0.029	0.029	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.002	0.001	16.297	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.059	-0.043	7.978	0.259	0.259	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.822	0.908	12.107	0.530	0.530	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.868	-0.967	13.040	-0.834	-0.834	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.050	0.035	10.473	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.924	0.971	9.529	1.168	1.168	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.083	0.051	9.046	-0.448	-0.448	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.925	-0.996	5.130	-2.376	-2.376	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.109	-0.049	4.406	-1.951	-1.728	-0.001	-0.024	-0.197	0.000
135	A	262	LEU	0	0.013	0.027	5.759	-0.173	-0.173	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.028	-0.017	2.173	-5.303	-1.956	5.699	-1.414	-7.632	0.002
137	A	264	LEU	0	0.031	0.039	5.630	0.461	0.461	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.013	0.002	5.649	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.009	-0.018	7.895	-0.205	-0.205	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.061	-0.026	9.153	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.020	-0.003	9.784	0.007	0.007	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.811	-0.906	10.798	-0.673	-0.673	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.026	0.004	10.248	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.806	0.866	6.971	0.818	0.818	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.021	0.014	7.237	-0.689	-0.689	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.007	-0.023	2.536	-0.638	-0.111	0.614	-0.281	-0.860	-0.002
147	A	274	ASP	-1	-0.872	-0.932	2.505	-11.946	-8.790	0.446	-2.052	-1.551	-0.026
148	A	275	PHE	0	-0.017	-0.018	4.202	0.921	1.108	0.000	-0.028	-0.159	0.000
149	A	276	GLY	0	0.067	0.064	6.721	0.399	0.399	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.016	-0.006	8.133	0.011	0.011	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.095	-0.074	11.994	0.133	0.133	0.000	0.000	0.000	0.000
152	A	279	VAL	0	0.026	0.035	15.475	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.087	0.038	18.318	0.014	0.014	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.036	0.033	20.951	0.027	0.027	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.008	0.012	23.079	0.020	0.020	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.016	-0.008	19.032	0.020	0.020	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.087	-0.066	19.136	0.021	0.021	0.000	0.000	0.000	0.000
158	A	285	ARG	1	1.025	1.040	21.280	0.048	0.048	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.883	0.921	14.743	0.158	0.158	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.031	0.016	19.373	0.003	0.003	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.036	0.039	18.073	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.028	0.016	16.498	0.038	0.038	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.042	-0.005	16.328	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.032	-0.016	14.605	0.060	0.060	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.024	-0.016	14.341	0.067	0.067	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.002	-0.013	16.174	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.829	-0.909	15.848	-0.614	-0.614	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.079	-0.081	12.995	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.059	-0.024	16.132	0.011	0.011	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.023	0.026	18.893	0.023	0.023	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.086	0.020	21.900	0.024	0.024	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.780	-0.864	23.224	-0.315	-0.315	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.040	-0.016	17.346	0.009	0.009	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.037	-0.005	22.119	0.019	0.019	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.913	-0.955	24.028	-0.202	-0.202	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.040	-0.006	25.750	0.019	0.019	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.904	0.983	26.137	0.234	0.234	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.024	-0.022	25.610	0.001	0.001	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.008	-0.008	19.429	0.008	0.008	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.830	-0.927	22.067	-0.276	-0.276	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.859	-0.942	19.975	-0.337	-0.337	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.856	0.927	20.458	0.259	0.259	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.013	-0.010	17.426	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.749	-0.888	15.833	-0.715	-0.715	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.053	-0.028	17.993	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.023	0.019	19.605	0.012	0.012	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.008	-0.001	15.743	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.012	0.013	16.853	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.037	0.028	18.800	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.042	-0.020	16.845	0.012	0.012	0.000	0.000	0.000	0.000
191	A	318	LEU	0	0.013	0.002	13.120	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.048	-0.004	16.769	0.004	0.004	0.000	0.000	0.000	0.000
193	A	320	TYR	0	-0.006	-0.022	19.700	0.026	0.026	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.812	-0.880	13.813	-1.063	-1.063	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.003	-0.006	12.744	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.023	0.033	16.950	0.029	0.029	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.073	-0.045	19.946	0.052	0.052	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.012	0.000	16.720	0.032	0.032	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.881	0.952	16.464	0.461	0.461	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.060	0.035	15.570	0.037	0.037	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.006	0.007	18.220	0.048	0.048	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.028	-0.041	20.983	0.050	0.050	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.896	-0.937	16.905	-0.581	-0.581	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.022	-0.015	20.707	0.043	0.043	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.026	0.007	21.220	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.029	-0.002	22.732	0.025	0.025	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.049	0.030	20.399	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.042	0.004	22.643	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.893	-0.942	25.250	-0.258	-0.258	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.035	0.021	20.467	0.011	0.011	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.032	-0.019	23.797	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.939	0.960	25.564	0.198	0.198	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.825	0.909	23.759	0.370	0.370	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.023	0.023	21.294	0.007	0.007	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.071	-0.040	25.625	0.007	0.007	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.891	0.941	28.642	0.219	0.219	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.038	-0.013	27.383	0.004	0.004	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.937	-0.963	28.321	-0.241	-0.241	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.017	-0.012	25.697	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	347	THR	0	0.008	0.000	27.205	0.020	0.020	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.032	0.011	25.690	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.018	0.016	24.845	0.023	0.023	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.871	-0.937	28.146	-0.266	-0.266	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.071	-0.035	23.584	0.008	0.008	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.032	-0.001	25.007	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.039	-0.003	27.632	0.028	0.028	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.890	-0.957	29.590	-0.256	-0.256	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.029	0.016	30.710	0.001	0.001	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.051	0.031	25.568	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.870	0.928	27.103	0.293	0.293	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.788	-0.841	28.954	-0.290	-0.290	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.014	0.013	24.272	0.002	0.002	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.010	-0.016	23.371	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.021	-0.026	26.000	0.004	0.004	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.736	0.835	28.841	0.291	0.291	0.000	0.000	0.000	0.000
236	A	363	LEU	0	0.005	0.012	22.528	0.014	0.014	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.031	-0.003	22.401	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.950	0.978	25.986	0.305	0.305	0.000	0.000	0.000	0.000
239	A	366	HIS	0	-0.016	-0.013	27.386	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.005	0.007	28.445	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.102	0.037	25.592	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.017	-0.014	27.246	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.052	-0.026	29.851	0.008	0.008	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.685	0.796	23.224	0.359	0.359	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.051	0.049	26.002	0.015	0.015	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.020	-0.027	25.595	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.048	0.017	19.600	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.927	0.968	23.530	0.256	0.256	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.828	-0.926	26.309	-0.273	-0.273	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.049	-0.014	22.442	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.027	-0.022	21.763	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.963	-0.967	25.381	-0.253	-0.253	0.000	0.000	0.000	0.000
253	A	380	HIS	0	0.011	0.013	27.773	0.013	0.013	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.020	0.003	29.348	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.017	-0.047	22.688	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.015	0.026	23.291	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.042	-0.027	26.460	0.001	0.001	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.033	-0.004	28.857	0.009	0.009	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.101	-0.069	25.244	0.011	0.011	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.888	-0.913	22.426	-0.481	-0.481	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1001:PFQ)