FMO DATABASE

FMODB ID: P9G2P

Calculation Name: 3M11-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

ligand 3-letter code: AKI

PDB ID: 3M11

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	-3827924.61649
FMO2-HF: Nuclear repulsion	3721706.80867
FMO2-HF: Total energy	-106217.80782
FMO2-MP2: Total energy	-106533.041135

3D Structure

Snapshot

Ligand structure

AKI

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.
-204.798	-144.870	78.346	-39.669	-98.607	0.050

Interactive mode: IFIE and PIEDA for fragment #261(A:1:AKI)

Summations of interaction energy for fragment #261(A:1:AKI)

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.
-204.798	-144.87	78.346	-39.669	-98.607	-0.05

Interaction energy analysis for fragmet #261(A:1:AKI)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.023

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	0.767	0.873	13.958	-0.093	-0.093	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.074	0.036	16.638	-0.073	-0.073	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.045	0.021	14.311	0.082	0.082	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.891	-0.954	16.694	0.833	0.833	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.812	-0.905	16.105	0.479	0.479	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.066	-0.024	12.042	0.045	0.045	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.931	-0.955	14.806	1.072	1.072	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.031	-0.020	10.781	0.246	0.246	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.033	0.011	10.835	-0.205	-0.205	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.928	0.965	2.862	-7.351	-5.364	0.436	-1.008	-1.414	0.014
11	A	138	PRO	0	0.032	0.006	6.928	0.641	0.641	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.065	-0.038	2.316	-6.721	-0.992	4.248	-2.021	-7.956	0.021
13	A	140	GLY	0	0.045	0.018	2.580	-6.399	-2.684	3.750	-2.339	-5.125	-0.012
14	A	141	LYS	1	0.887	0.941	2.779	-4.196	-4.097	0.759	0.725	-1.582	-0.011
15	A	142	GLY	0	0.079	0.044	3.468	-2.149	-1.264	0.026	-0.295	-0.617	-0.002
16	A	143	LYS	1	0.846	0.899	5.091	-2.602	-2.437	-0.001	-0.004	-0.160	0.000
17	A	144	PHE	0	0.009	-0.012	2.380	-4.375	-2.751	2.862	-1.202	-3.284	0.007
18	A	145	GLY	0	0.043	0.027	4.113	-0.889	-0.604	0.000	-0.065	-0.221	0.000
19	A	146	ASN	0	-0.023	0.001	4.982	0.206	0.206	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.008	0.006	2.129	-2.688	-0.397	4.775	-1.351	-5.716	0.006
21	A	148	TYR	0	0.002	0.005	4.290	-0.966	-0.637	-0.001	-0.012	-0.317	0.000
22	A	149	LEU	0	0.024	0.022	5.756	0.581	0.581	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.001	0.009	7.510	-0.656	-0.656	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.930	0.963	9.713	-0.978	-0.978	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.773	-0.864	12.347	0.531	0.531	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.899	0.943	14.246	-0.898	-0.898	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.017	-0.001	17.842	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.065	-0.046	15.765	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.896	0.939	16.044	-0.668	-0.668	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.008	0.021	9.185	0.069	0.069	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.001	-0.010	8.078	0.118	0.118	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.042	-0.029	6.111	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.008	0.011	2.520	-0.293	0.755	1.740	-0.845	-1.943	0.006
34	A	161	LEU	0	0.033	0.024	4.645	-1.824	-1.591	0.000	-0.022	-0.211	0.000
35	A	162	LYS	1	0.839	0.937	1.990	-48.324	-41.116	5.116	-5.294	-7.030	0.077
36	A	163	VAL	0	0.004	0.003	5.895	-0.784	-0.784	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.008	-0.007	2.308	-0.127	0.325	2.658	-0.530	-2.581	0.004
38	A	165	PHE	0	-0.008	-0.016	5.728	-1.014	-1.014	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.898	0.920	7.259	-0.426	-0.426	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.025	0.018	9.133	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.036	-0.036	6.131	0.308	0.308	0.000	0.000	0.000	0.000
42	A	169	LEU	0	0.005	0.004	2.764	-0.874	-0.051	0.596	-0.259	-1.160	0.001
43	A	170	GLU	-1	-0.756	-0.855	5.626	0.082	0.082	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.914	0.979	8.822	-1.314	-1.314	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.027	-0.020	5.989	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	173	GLY	0	-0.002	0.007	7.903	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.037	-0.022	2.836	-1.281	-0.428	0.155	-0.176	-0.832	0.000
48	A	175	GLU	-1	-0.849	-0.932	4.048	-0.341	-0.094	0.001	-0.049	-0.200	0.000
49	A	176	HIS	0	-0.021	-0.024	6.351	-0.327	-0.327	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.014	-0.016	3.140	-2.153	-1.188	0.048	-0.300	-0.713	-0.002
51	A	178	LEU	0	0.033	0.030	2.921	-4.159	-1.722	2.086	-0.958	-3.566	0.008
52	A	179	ARG	1	0.931	0.958	4.596	-0.758	-0.648	0.003	-0.047	-0.066	0.000
53	A	180	ARG	1	0.962	0.990	6.769	2.881	2.881	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.752	-0.836	1.814	-60.308	-57.951	15.214	-9.462	-8.109	-0.130
55	A	182	VAL	0	-0.018	-0.005	5.678	1.124	1.124	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.942	-0.978	7.340	-1.667	-1.667	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.023	0.007	8.290	0.429	0.429	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.034	-0.025	5.849	-1.079	-1.079	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.070	-0.040	8.652	0.940	0.940	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.022	0.009	11.669	0.560	0.560	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.062	-0.024	9.685	0.394	0.394	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.903	0.939	11.258	0.741	0.741	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.048	0.019	12.937	0.080	0.080	0.000	0.000	0.000	0.000
64	A	191	PRO	0	-0.026	0.001	12.258	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.007	-0.007	11.640	0.134	0.134	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.025	-0.006	9.290	-0.202	-0.202	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.026	0.003	2.242	-1.061	0.330	1.135	-0.540	-1.985	-0.002
68	A	195	ARG	1	0.936	0.961	6.722	0.188	0.188	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.037	0.020	4.068	-0.282	-0.056	0.000	-0.021	-0.205	0.000
70	A	197	TYR	0	-0.075	-0.049	6.945	0.284	0.284	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.035	0.015	8.833	0.113	0.113	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.022	-0.008	8.476	-0.137	-0.137	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.009	-0.016	10.092	0.091	0.091	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.020	0.013	11.380	0.354	0.354	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.759	-0.876	12.840	1.084	1.084	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.017	-0.014	14.200	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.008	-0.004	13.233	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.866	0.939	9.582	-1.408	-1.408	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.026	0.039	6.572	-0.396	-0.396	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.037	-0.020	7.821	1.000	1.000	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.000	0.000	2.628	-1.180	0.102	0.272	-0.285	-1.270	0.001
82	A	209	ILE	0	0.008	0.017	6.526	1.169	1.169	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.015	-0.022	2.340	-4.636	-2.037	3.246	-1.162	-4.683	0.003
84	A	211	GLU	-1	-0.788	-0.879	4.396	1.038	1.476	0.000	-0.084	-0.353	0.000
85	A	212	TYR	0	-0.021	-0.023	2.290	-10.616	-5.682	3.897	-3.301	-5.530	-0.007
86	A	213	ALA	0	0.030	0.006	2.260	-7.575	-7.286	4.250	-1.102	-3.437	0.017
87	A	214	PRO	0	-0.021	-0.011	2.569	-6.129	-3.436	0.846	-1.397	-2.142	-0.018
88	A	215	LEU	0	-0.026	-0.015	2.935	-4.911	-2.780	0.189	-1.063	-1.256	-0.011
89	A	216	GLY	0	-0.008	0.015	2.691	-1.489	0.478	3.601	-2.250	-3.317	0.002
90	A	217	THR	0	0.018	0.004	2.362	-0.333	-1.642	2.328	2.288	-3.307	-0.003
91	A	218	VAL	0	0.098	0.049	4.594	0.234	0.402	0.000	-0.027	-0.141	0.000
92	A	219	TYR	0	0.027	0.010	5.530	0.108	0.108	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.847	0.920	4.972	0.613	0.613	0.000	0.000	0.000	0.000
94	A	221	GLU	-1	-0.786	-0.879	7.261	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.049	0.034	10.003	0.084	0.084	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.031	-0.004	9.495	0.091	0.091	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.852	0.918	5.971	0.068	0.068	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.014	-0.001	11.840	0.049	0.049	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.047	-0.004	14.822	0.028	0.028	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.926	0.956	16.524	0.141	0.141	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.063	-0.032	12.097	0.032	0.032	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.837	-0.913	18.217	-0.195	-0.195	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.811	-0.925	20.618	-0.273	-0.273	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.042	0.032	21.935	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.887	0.966	13.078	0.210	0.210	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.047	-0.037	17.662	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.018	0.006	18.872	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.045	0.030	17.613	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.050	-0.054	12.366	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.040	-0.009	16.443	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.038	0.007	18.794	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.881	-0.954	15.178	-0.483	-0.483	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.002	-0.027	12.407	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.008	0.024	15.425	-0.156	-0.156	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.031	0.007	17.970	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.010	0.007	13.350	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.030	0.000	13.628	-0.237	-0.237	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.035	-0.020	16.042	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.054	-0.031	14.587	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.044	-0.015	12.957	-0.157	-0.157	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.035	-0.035	15.332	0.082	0.082	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.091	-0.045	18.038	0.054	0.054	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.909	0.960	16.152	1.264	1.264	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.886	0.928	16.873	1.131	1.131	0.000	0.000	0.000	0.000
125	A	252	VAL	0	0.008	0.012	11.415	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.016	0.006	13.130	0.149	0.149	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.056	-0.010	6.513	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.832	0.921	9.303	2.580	2.580	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.824	-0.933	8.794	-0.623	-0.623	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.028	0.034	7.950	-0.316	-0.316	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.924	0.971	7.170	0.807	0.807	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.081	0.046	8.260	-0.247	-0.247	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.941	-0.981	5.539	-0.966	-0.966	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.129	-0.055	3.910	-1.170	-0.493	0.003	-0.103	-0.577	0.000
135	A	262	LEU	0	0.008	0.013	5.266	-0.132	-0.023	-0.001	-0.003	-0.105	0.000
136	A	263	LEU	0	-0.024	-0.023	2.300	-4.707	-0.670	2.268	-1.016	-5.289	0.003
137	A	264	LEU	0	0.040	0.028	5.927	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.021	-0.020	5.940	0.706	0.706	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.012	-0.032	8.325	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.089	-0.039	9.523	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.002	0.004	10.188	-0.090	-0.090	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.798	-0.896	11.178	0.316	0.316	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.027	0.042	10.290	0.136	0.136	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.791	0.872	7.278	-0.310	-0.310	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.023	0.027	6.960	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.012	-0.018	2.894	-1.517	-0.278	0.516	-0.369	-1.386	0.002
147	A	274	ASP	-1	-0.859	-0.943	2.151	-15.960	-12.508	9.600	-4.939	-8.114	-0.022
148	A	275	PHE	0	0.111	0.047	3.251	2.917	1.921	0.125	1.835	-0.964	0.001
149	A	276	GLY	0	-0.061	-0.030	2.113	0.507	1.209	1.606	-1.214	-1.095	-0.003
150	A	277	TRP	0	-0.038	-0.037	3.167	3.557	3.614	-0.006	0.598	-0.648	0.000
151	A	278	SER	0	-0.022	-0.039	5.712	1.169	1.169	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.068	-0.051	8.552	0.151	0.151	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.066	0.046	11.617	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.071	0.060	13.617	0.174	0.174	0.000	0.000	0.000	0.000
155	A	282	PRO	0	-0.031	-0.012	10.759	0.175	0.175	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.026	-0.035	13.902	0.188	0.188	0.000	0.000	0.000	0.000
157	A	284	SER	0	-0.047	-0.012	11.609	0.270	0.270	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.947	0.972	14.394	0.926	0.926	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.912	0.938	14.513	0.726	0.726	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.030	0.012	11.118	-0.230	-0.230	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.002	-0.004	11.470	0.161	0.161	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.031	0.038	9.050	0.036	0.036	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.007	0.015	8.823	0.210	0.210	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.013	-0.031	11.109	0.498	0.498	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.021	0.016	12.928	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.008	-0.010	13.539	-0.083	-0.083	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.823	-0.918	15.187	-0.380	-0.380	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.065	-0.064	12.522	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.053	-0.015	12.430	-0.128	-0.128	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.029	0.024	15.877	0.087	0.087	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.089	0.029	18.831	0.001	0.001	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.804	-0.873	19.008	-0.779	-0.779	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.080	-0.033	12.212	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.028	0.017	16.957	0.025	0.025	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.869	-0.912	18.651	-0.388	-0.388	0.000	0.000	0.000	0.000
176	A	303	GLY	0	0.016	0.016	18.544	0.028	0.028	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.814	0.904	19.631	0.526	0.526	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.033	-0.016	19.101	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.013	0.001	14.834	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.848	-0.926	18.076	-1.011	-1.011	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.876	-0.966	17.506	-1.109	-1.109	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.818	0.921	18.582	0.733	0.733	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.004	0.001	14.521	0.081	0.081	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.759	-0.879	14.334	-1.876	-1.876	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.020	-0.012	16.532	0.055	0.055	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.029	0.021	17.590	0.088	0.088	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.013	-0.006	14.222	0.036	0.036	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.006	0.003	16.251	0.041	0.041	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.018	0.024	17.932	0.070	0.070	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.003	-0.009	16.480	0.065	0.065	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.016	-0.011	12.392	0.035	0.035	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.038	-0.012	16.565	0.071	0.071	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.018	-0.011	19.634	0.055	0.055	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.813	-0.890	13.402	-0.582	-0.582	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.006	-0.002	12.884	0.021	0.021	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.020	0.033	16.948	0.048	0.048	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.083	-0.051	20.178	0.047	0.047	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.012	0.002	16.745	0.035	0.035	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.899	0.961	16.363	0.227	0.227	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.058	0.040	15.560	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.016	-0.007	18.138	0.046	0.046	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.026	-0.039	20.420	0.022	0.022	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.942	-0.950	17.087	-0.185	-0.185	0.000	0.000	0.000	0.000
204	A	331	ALA	0	0.023	0.008	20.647	0.015	0.015	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.021	-0.007	20.917	0.012	0.012	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.005	0.005	22.270	0.031	0.031	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.067	0.028	16.503	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.030	-0.013	21.604	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.894	-0.955	24.343	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.041	0.018	19.502	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.039	-0.008	20.856	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.919	0.955	23.217	0.111	0.111	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.914	0.978	24.138	0.204	0.204	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.034	0.032	19.120	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.063	-0.027	23.421	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.846	0.910	25.734	0.201	0.201	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.032	-0.003	25.607	0.002	0.002	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.924	-0.961	26.879	-0.195	-0.195	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.015	-0.016	25.591	0.004	0.004	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.002	-0.001	27.352	0.010	0.010	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.024	0.009	25.874	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.012	0.014	24.620	0.018	0.018	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.835	-0.944	27.917	-0.163	-0.163	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.117	-0.039	23.345	0.006	0.006	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.013	0.007	25.385	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.048	0.022	27.753	0.001	0.001	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.893	-0.954	29.641	-0.231	-0.231	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.036	0.018	30.562	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.039	0.023	25.591	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.843	0.898	27.065	0.190	0.190	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.883	-0.930	29.017	-0.348	-0.348	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.015	0.018	24.086	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.032	-0.022	23.333	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.044	-0.037	25.391	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.765	0.869	28.020	0.443	0.443	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.017	-0.016	21.542	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.022	0.001	20.996	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.970	0.995	24.354	0.452	0.452	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.002	0.004	25.155	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.013	0.006	25.519	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.069	0.026	22.764	0.011	0.011	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.044	-0.026	24.638	0.003	0.003	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.019	-0.008	27.448	0.014	0.014	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.691	0.809	21.150	0.755	0.755	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.042	0.037	25.514	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.012	-0.012	25.215	-0.078	-0.078	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.041	0.010	18.945	0.036	0.036	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.876	0.935	23.372	0.531	0.531	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.735	-0.818	26.375	-0.477	-0.477	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.017	-0.014	22.260	0.033	0.033	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.023	-0.015	21.684	0.026	0.026	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.861	-0.938	25.303	-0.422	-0.422	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.012	0.014	27.506	0.034	0.034	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.015	0.012	29.058	0.005	0.005	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.004	-0.014	22.770	0.004	0.004	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.025	0.029	23.191	0.007	0.007	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.033	-0.026	26.139	0.026	0.026	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.049	-0.007	28.565	0.017	0.017	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.130	-0.098	25.096	0.040	0.040	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.913	-0.930	22.883	-0.302	-0.302	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:AKI)