FMO DATABASE

FMODB ID: PJL9P

Calculation Name: 4DHF-A-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: 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	0K6=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3818345.828694
FMO2-HF: Nuclear repulsion	3712342.787241
FMO2-HF: Total energy	-106003.041453
FMO2-MP2: Total energy	-106317.779272

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.
-52.535	-42.909	92.652	-27.629	-74.652	0.059

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

Summations of interaction energy for fragment #261(A: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.
-52.535	-42.909	92.652	-27.629	-74.652	-0.059

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 1.006

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	0.891	15.334	11.414	11.414	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.043	0.015	17.848	0.273	0.273	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.049	0.034	14.889	-0.441	-0.441	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.917	-0.967	17.031	-11.771	-11.771	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.755	-0.897	16.909	-11.523	-11.523	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.071	-0.035	12.572	-0.555	-0.555	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.955	-0.968	15.156	-14.592	-14.592	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.051	-0.027	10.857	-0.863	-0.863	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.026	0.009	10.692	0.243	0.243	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.912	0.951	2.079	16.627	17.811	7.884	-3.626	-5.441	0.048
11	A	138	PRO	0	0.032	-0.003	7.092	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.041	-0.025	2.658	-7.237	-1.292	3.431	-1.857	-7.519	0.019
13	A	140	GLY	0	0.006	-0.023	2.063	-8.373	-11.279	16.734	-7.763	-6.065	-0.013
14	A	141	LYS	1	0.926	0.952	2.674	34.765	25.214	0.022	10.148	-0.619	-0.004
15	A	142	GLY	0	0.014	-0.005	4.975	-1.105	-1.058	-0.001	-0.001	-0.045	0.000
16	A	143	LYS	1	0.975	0.998	2.982	21.085	21.669	0.034	-0.124	-0.494	0.000
17	A	144	PHE	0	0.051	0.023	7.095	0.989	0.989	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.012	0.008	7.996	1.092	1.092	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.048	-0.008	5.907	-0.212	-0.212	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.036	0.030	1.495	1.570	-5.368	17.155	-3.892	-6.326	0.003
21	A	148	TYR	0	-0.017	0.004	4.363	-1.148	-0.830	-0.001	-0.026	-0.291	0.000
22	A	149	LEU	0	0.015	0.023	5.527	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	150	ALA	0	0.005	0.000	7.675	1.089	1.089	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.959	1.004	9.786	15.488	15.488	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.789	-0.889	12.623	-12.641	-12.641	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.903	0.965	14.535	12.607	12.607	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.019	-0.001	18.293	0.354	0.354	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.047	-0.039	15.919	-0.179	-0.179	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.893	0.923	16.175	13.748	13.748	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.016	0.025	8.873	-0.994	-0.994	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.017	0.002	7.807	0.026	0.026	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.022	-0.008	6.211	-0.381	-0.381	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.003	-0.006	3.037	-1.467	-0.288	0.377	-0.495	-1.061	0.003
34	A	161	LEU	0	0.013	0.008	5.003	0.250	0.473	-0.001	-0.009	-0.213	0.000
35	A	162	LYS	1	0.873	0.933	2.688	11.975	13.806	0.158	-0.719	-1.270	0.006
36	A	163	VAL	0	-0.012	-0.016	5.955	1.101	1.150	-0.001	-0.001	-0.047	0.000
37	A	164	LEU	0	0.006	-0.003	6.885	-0.491	-0.491	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.008	0.003	9.731	0.523	0.523	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.907	0.954	13.368	10.352	10.352	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.051	0.040	15.577	0.115	0.115	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.037	-0.040	13.426	0.709	0.709	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.019	0.006	10.424	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.850	-0.926	14.213	-9.688	-9.688	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.900	0.957	17.697	10.925	10.925	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.035	-0.019	14.769	0.154	0.154	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.027	0.036	16.896	0.031	0.031	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.042	-0.029	11.748	0.020	0.020	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.854	-0.943	13.309	-10.358	-10.358	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.039	-0.032	14.867	-0.199	-0.199	0.000	0.000	0.000	0.000
50	A	177	GLN	0	0.012	0.010	11.482	-0.367	-0.367	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.096	0.050	9.849	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.866	0.941	11.475	9.788	9.788	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.824	0.904	12.725	11.054	11.054	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.799	-0.891	5.271	-13.330	-13.186	-0.001	-0.002	-0.141	0.000
55	A	182	VAL	0	0.004	-0.002	10.015	-0.268	-0.268	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.804	-0.918	11.696	-11.775	-11.775	0.000	0.000	0.000	0.000
57	A	184	ILE	0	-0.024	-0.001	12.247	0.106	0.106	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.010	-0.014	5.252	-1.074	-1.074	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.074	-0.025	10.728	-0.435	-0.435	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.084	-0.058	12.622	0.263	0.263	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.036	0.002	12.430	0.357	0.357	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.860	0.921	13.126	12.377	12.377	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.051	0.027	13.224	0.085	0.085	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.040	0.024	12.313	-0.615	-0.615	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.016	-0.012	11.437	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.032	-0.014	9.824	0.060	0.060	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.071	-0.023	2.563	-2.112	-0.846	0.957	-0.468	-1.755	-0.005
68	A	195	ARG	1	0.992	0.999	6.657	17.035	17.035	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.000	0.006	6.558	-1.478	-1.478	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.052	-0.037	7.362	0.600	0.600	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.015	0.008	10.307	0.824	0.824	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.039	-0.022	10.714	-0.495	-0.495	0.000	0.000	0.000	0.000
73	A	200	PHE	0	0.033	0.019	12.885	0.474	0.474	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.024	0.006	14.440	-0.426	-0.426	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.704	-0.831	16.596	-11.331	-11.331	0.000	0.000	0.000	0.000
76	A	203	ALA	0	0.005	-0.006	18.994	0.144	0.144	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.026	-0.013	17.671	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.876	0.930	13.166	12.178	12.178	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.006	0.000	11.292	0.383	0.383	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.039	-0.026	10.428	-0.863	-0.863	0.000	0.000	0.000	0.000
81	A	208	LEU	0	-0.002	-0.004	6.371	0.432	0.432	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.011	0.012	7.404	-0.999	-0.999	0.000	0.000	0.000	0.000
83	A	210	LEU	0	-0.005	-0.004	2.004	0.146	-0.556	4.530	-0.984	-2.844	-0.003
84	A	211	GLU	-1	-0.786	-0.902	4.825	-23.217	-23.217	0.000	0.000	0.000	0.000
85	A	212	TYR	0	-0.034	-0.029	2.431	-15.852	-9.442	2.929	-3.247	-6.091	-0.014
86	A	213	ALA	0	0.059	0.033	2.035	-5.231	-7.731	11.085	-3.563	-5.023	0.028
87	A	214	PRO	0	-0.004	0.005	1.823	-25.420	-26.095	9.849	-4.482	-4.692	-0.059
88	A	215	LEU	0	-0.010	-0.028	2.071	-30.633	-26.011	4.183	-3.774	-5.030	-0.044
89	A	216	GLY	0	-0.054	-0.007	2.327	-10.721	-6.606	6.522	-4.216	-6.420	-0.020
90	A	217	THR	0	0.036	0.019	2.581	6.705	5.149	1.888	3.422	-3.754	-0.003
91	A	218	VAL	0	0.087	0.038	5.227	-3.307	-3.121	-0.001	-0.015	-0.171	0.000
92	A	219	TYR	0	0.042	0.026	5.876	-0.273	-0.273	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.876	0.932	4.006	36.007	36.464	0.000	-0.038	-0.419	0.000
94	A	221	GLU	-1	-0.836	-0.927	6.286	-36.701	-36.701	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.050	0.041	7.194	1.758	1.758	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.021	-0.022	8.989	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.830	0.936	4.957	45.383	45.383	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.011	-0.004	9.019	1.079	1.079	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.074	-0.021	12.203	2.448	2.448	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.990	0.996	14.468	16.303	16.303	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.052	-0.033	10.724	-1.430	-1.430	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.831	-0.894	15.823	-16.691	-16.691	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.771	-0.890	18.234	-13.294	-13.294	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.079	0.062	18.840	0.221	0.221	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.815	0.939	9.716	26.248	26.248	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.037	-0.032	15.994	-0.704	-0.704	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.045	0.027	17.705	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.032	0.019	16.135	0.520	0.520	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.028	-0.011	10.060	-0.432	-0.432	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.042	-0.011	16.178	0.245	0.245	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.016	-0.033	18.294	0.754	0.754	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.891	-0.971	14.381	-20.777	-20.777	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.009	-0.020	12.604	0.367	0.367	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.017	0.020	15.877	0.607	0.607	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.027	-0.002	18.316	1.221	1.221	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.010	-0.001	13.863	0.559	0.559	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.004	-0.016	14.842	0.471	0.471	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.001	0.009	17.065	0.793	0.793	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.020	-0.002	16.190	0.527	0.527	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.036	0.005	14.549	0.432	0.432	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.028	-0.042	17.333	0.630	0.630	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.086	-0.045	20.391	0.541	0.541	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.902	0.952	19.340	11.123	11.123	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.850	0.894	20.592	9.381	9.381	0.000	0.000	0.000	0.000
125	A	252	VAL	0	0.016	-0.011	15.327	0.089	0.089	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.036	0.035	16.921	-0.235	-0.235	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.002	-0.011	8.163	0.393	0.393	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.839	0.886	12.970	11.293	11.293	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.839	-0.913	9.806	-15.959	-15.959	0.000	0.000	0.000	0.000
130	A	257	ILE	0	-0.018	-0.004	10.380	-0.959	-0.959	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.893	0.947	8.542	16.481	16.481	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.064	0.032	8.592	-1.024	-1.024	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.971	-0.999	4.047	-25.242	-25.103	0.000	-0.021	-0.119	0.000
134	A	261	ASN	0	-0.091	-0.036	3.369	-5.711	-4.714	0.025	-0.357	-0.665	-0.003
135	A	262	LEU	0	0.001	0.010	5.285	1.540	1.687	-0.001	-0.004	-0.143	0.000
136	A	263	LEU	0	-0.018	-0.026	2.165	-8.416	-5.050	4.840	-1.243	-6.963	0.001
137	A	264	LEU	0	0.010	0.024	5.543	3.179	3.179	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.021	-0.019	5.285	-4.606	-4.606	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.092	-0.053	7.426	-2.796	-2.796	0.000	0.000	0.000	0.000
140	A	267	ALA	0	0.012	0.002	8.722	-1.025	-1.025	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.034	-0.015	8.294	1.047	1.047	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.837	-0.889	9.286	-23.557	-23.557	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.035	0.016	9.758	-2.355	-2.355	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.785	0.875	6.912	24.991	24.991	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.011	0.019	7.945	-1.455	-1.455	0.000	0.000	0.000	0.000
146	A	273	ALA	0	0.029	0.021	3.359	0.124	0.745	0.054	-0.188	-0.488	0.001
147	A	274	ASP	-1	-0.904	-0.948	3.664	-16.369	-15.783	0.003	-0.080	-0.509	0.000
148	A	275	PHE	0	0.015	0.009	4.921	0.053	0.091	-0.001	-0.004	-0.034	0.000
149	A	276	GLY	0	-0.057	-0.006	8.372	0.236	0.236	0.000	0.000	0.000	0.000
150	A	277	TRP	0	0.030	0.001	9.590	-0.116	-0.116	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.013	-0.011	12.022	-0.327	-0.327	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.101	-0.012	14.137	0.354	0.354	0.000	0.000	0.000	0.000
153	A	280	HIS	0	-0.015	-0.005	16.839	0.258	0.258	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.008	0.019	20.356	0.111	0.111	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.017	0.004	22.590	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.046	0.026	21.349	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.061	0.008	21.912	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.886	0.952	18.483	10.197	10.197	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.946	0.987	22.122	8.709	8.709	0.000	0.000	0.000	0.000
160	A	287	THR	0	0.054	0.018	18.190	-0.397	-0.397	0.000	0.000	0.000	0.000
161	A	288	THR	0	-0.004	0.033	20.029	-0.160	-0.160	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.022	0.002	16.961	0.164	0.164	0.000	0.000	0.000	0.000
163	A	290	CYS	0	0.016	0.014	16.790	0.176	0.176	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.020	0.024	13.920	-0.552	-0.552	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.001	-0.050	12.136	-0.686	-0.686	0.000	0.000	0.000	0.000
166	A	293	LEU	0	-0.027	0.040	15.177	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.801	-0.919	14.998	-14.069	-14.069	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.111	-0.144	12.508	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.065	-0.028	15.779	0.226	0.226	0.000	0.000	0.000	0.000
170	A	297	PRO	0	-0.008	0.011	18.474	0.182	0.182	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.087	0.028	21.954	0.135	0.135	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.812	-0.902	24.142	-9.830	-9.830	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.029	-0.019	17.822	0.081	0.081	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.022	-0.010	20.335	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.865	-0.903	23.718	-8.607	-8.607	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.078	-0.046	24.878	0.193	0.193	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.812	0.895	25.923	8.844	8.844	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.040	-0.016	25.849	-0.108	-0.108	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.028	-0.012	20.616	-0.253	-0.253	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.831	-0.930	23.116	-9.310	-9.310	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.774	-0.896	20.715	-10.118	-10.118	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.831	0.928	20.949	9.239	9.239	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.005	0.009	17.940	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.683	-0.836	16.214	-13.060	-13.060	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.060	-0.023	18.284	-0.467	-0.467	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.042	0.025	19.485	0.053	0.053	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.023	-0.024	15.477	-0.187	-0.187	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.017	0.009	16.595	-0.596	-0.596	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.027	0.019	18.084	-0.334	-0.334	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.003	-0.002	16.777	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.032	-0.012	12.151	-0.408	-0.408	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.044	-0.008	16.140	-0.517	-0.517	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.008	-0.017	19.068	-0.278	-0.278	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.761	-0.802	13.447	-18.763	-18.763	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.036	-0.016	12.709	-0.843	-0.843	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.018	0.020	16.956	-0.316	-0.316	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.044	-0.029	19.863	0.265	0.265	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.011	-0.013	16.788	0.129	0.129	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.850	0.928	16.717	14.229	14.229	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.052	0.044	15.579	0.567	0.567	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.019	0.021	18.100	0.423	0.423	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.022	-0.036	20.637	0.587	0.587	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.873	-0.941	17.690	-14.441	-14.441	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.050	-0.017	20.068	0.513	0.513	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.002	-0.012	20.603	-0.739	-0.739	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.011	0.006	21.881	0.023	0.023	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.010	-0.022	19.335	0.173	0.173	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.010	-0.008	21.639	0.055	0.055	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.873	-0.946	24.683	-10.355	-10.355	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.089	0.041	19.584	0.234	0.234	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.029	0.000	22.933	0.041	0.041	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.935	0.970	24.533	8.731	8.731	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.917	0.980	23.985	11.037	11.037	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.015	0.023	20.351	0.126	0.126	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.051	-0.035	24.882	0.267	0.267	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.795	0.842	27.946	8.821	8.821	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.043	-0.006	26.525	0.139	0.139	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.890	-0.911	27.714	-9.000	-9.000	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.014	-0.003	25.173	-0.318	-0.318	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.017	-0.011	27.038	0.273	0.273	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.042	0.011	25.594	-0.362	-0.362	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.038	0.027	24.973	0.373	0.373	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.872	-0.948	28.165	-10.010	-10.010	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.094	-0.039	22.718	0.149	0.149	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.013	0.004	24.703	-0.338	-0.338	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.013	-0.004	26.576	0.625	0.625	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.895	-0.960	28.928	-9.257	-9.257	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.023	0.019	29.847	0.101	0.101	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.070	0.046	25.337	-0.054	-0.054	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.865	0.907	26.633	10.380	10.380	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.848	-0.895	28.651	-9.524	-9.524	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.009	-0.002	23.337	0.128	0.128	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.000	-0.013	22.753	0.092	0.092	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.009	-0.018	25.144	0.097	0.097	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.862	0.946	28.285	9.606	9.606	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.024	-0.022	21.956	0.253	0.253	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.044	-0.003	21.628	0.011	0.011	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.942	0.986	25.404	9.296	9.296	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.051	0.014	27.447	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.009	-0.009	28.852	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.061	0.024	26.676	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.015	0.003	28.260	-0.180	-0.180	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.051	-0.025	30.701	0.001	0.001	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.789	0.900	23.861	10.102	10.102	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.066	0.053	26.279	0.142	0.142	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.035	-0.029	26.047	-0.310	-0.310	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.051	0.004	20.586	0.063	0.063	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.929	0.977	24.269	10.044	10.044	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.825	-0.909	27.185	-9.175	-9.175	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.064	-0.024	22.386	0.006	0.006	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.049	-0.051	22.396	-0.081	-0.081	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.958	-0.961	25.615	-9.616	-9.616	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.068	-0.055	27.418	-0.239	-0.239	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.046	0.028	28.775	-0.288	-0.288	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.026	-0.026	21.944	-0.318	-0.318	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.021	0.013	22.725	-0.445	-0.445	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.013	-0.016	24.719	-0.263	-0.263	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.091	-0.045	26.964	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.101	-0.057	22.682	-0.196	-0.196	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.936	-0.944	20.936	-15.279	-15.279	0.000	0.000	0.000	0.000

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