FMO DATABASE

FMODB ID: P9Y2P

Calculation Name: 2W1F-A-Xray8

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

Target Type: SINGLE PROTEIN

Ligand Name: n-[3-(1h-benzimidazol-2-yl)-1h-pyrazol-4-yl]benzamide

ligand 3-letter code: L0F

PDB ID: 2W1F

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	-3762777.139562
FMO2-HF: Nuclear repulsion	3657248.862992
FMO2-HF: Total energy	-105528.27657
FMO2-MP2: Total energy	-105841.256421

3D Structure

Snapshot

Ligand structure

L0F

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.
-95.384	-70.295	55.518	-21.454	-59.153	0.046

Interactive mode: IFIE and PIEDA for fragment #261(A:1390:L0F)

Summations of interaction energy for fragment #261(A:1390:L0F)

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.
-95.384	-70.295	55.518	-21.454	-59.153	-0.046

Interaction energy analysis for fragmet #261(A:1390:L0F)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.007

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	0.783	0.889	14.617	-0.207	-0.207	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.107	0.043	17.453	0.031	0.031	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.030	0.000	14.479	0.019	0.019	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.947	-0.967	16.965	0.459	0.459	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.763	-0.879	16.241	0.263	0.263	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.069	-0.026	11.570	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.919	-0.944	14.148	0.612	0.612	0.000	0.000	0.000	0.000
8	A	135	ILE	0	-0.029	-0.014	11.139	0.110	0.110	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.046	0.016	11.154	-0.294	-0.294	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.930	0.965	2.312	-8.230	-6.773	2.262	-1.224	-2.495	0.018
11	A	138	PRO	0	0.028	0.000	7.700	0.903	0.903	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.055	-0.024	2.712	-6.756	-1.883	3.223	-1.645	-6.451	0.021
13	A	140	GLY	0	0.015	0.010	2.854	-4.836	-1.473	1.605	-1.946	-3.021	0.004
14	A	141	LYS	1	0.878	0.942	2.872	-4.355	-3.324	0.232	0.198	-1.461	0.004
15	A	142	GLY	0	0.150	0.052	2.463	-5.069	-3.781	2.222	-1.261	-2.250	-0.019
16	A	143	LYS	1	0.911	0.975	4.463	-0.001	0.085	-0.001	-0.010	-0.075	0.000
17	A	144	PHE	0	0.008	0.006	7.160	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.061	0.033	6.606	0.042	0.042	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.075	-0.043	4.780	-0.722	-0.597	-0.001	-0.006	-0.118	0.000
20	A	147	VAL	0	0.009	0.015	2.030	-3.296	-5.962	11.778	-2.832	-6.281	0.026
21	A	148	TYR	0	-0.019	-0.015	4.621	-0.316	-0.054	0.000	-0.029	-0.232	0.000
22	A	149	LEU	0	0.031	0.028	5.909	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.020	-0.007	7.390	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.880	0.937	9.435	-0.739	-0.739	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.841	-0.905	12.130	0.128	0.128	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.917	0.936	14.064	-0.634	-0.634	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.022	-0.012	17.652	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.008	0.003	15.578	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.884	0.927	15.845	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.018	0.021	8.596	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	158	ILE	0	0.017	0.007	7.569	0.258	0.258	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.037	-0.018	5.581	-0.735	-0.735	0.000	0.000	0.000	0.000
33	A	160	ALA	0	-0.010	-0.013	2.745	0.558	1.910	0.911	-0.590	-1.673	0.004
34	A	161	LEU	0	0.034	0.017	4.665	-1.118	-0.931	-0.001	-0.010	-0.176	0.000
35	A	162	LYS	1	0.973	1.001	3.010	-6.740	-5.434	0.079	-0.310	-1.076	0.002
36	A	163	VAL	0	-0.028	-0.017	5.972	-1.423	-1.423	0.000	0.000	0.000	0.000
37	A	164	LEU	0	0.009	0.002	6.568	0.059	0.059	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.024	0.005	9.901	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.917	0.973	13.341	-0.639	-0.639	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.061	0.047	16.454	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.004	-0.029	11.215	0.068	0.068	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.026	-0.014	10.970	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.848	-0.917	14.569	0.451	0.451	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.913	0.968	17.185	-0.413	-0.413	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.124	-0.069	14.479	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.040	0.031	16.221	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	174	VAL	0	0.008	0.000	13.110	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.834	-0.913	15.947	0.405	0.405	0.000	0.000	0.000	0.000
49	A	176	HIS	0	-0.041	-0.029	16.862	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.052	-0.038	14.222	0.008	0.008	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.037	0.042	10.689	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.958	0.962	13.537	-0.272	-0.272	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.967	0.994	16.133	-0.163	-0.163	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.872	-0.923	8.268	1.166	1.166	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.049	-0.043	11.800	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.946	-0.968	13.086	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.003	0.007	14.189	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.035	-0.036	6.162	0.424	0.424	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.060	-0.011	11.570	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.038	-0.023	13.378	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.012	0.011	13.340	0.003	0.003	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.794	0.885	13.554	0.711	0.711	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.060	0.028	12.920	0.029	0.029	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.025	0.021	11.972	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.007	-0.008	11.087	-0.179	-0.179	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.020	-0.020	10.220	0.167	0.167	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.078	-0.007	2.594	-1.113	-0.046	0.816	-0.421	-1.462	-0.002
68	A	195	ARG	1	0.980	0.990	6.803	2.399	2.399	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.030	0.020	6.336	-0.950	-0.950	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.046	-0.037	7.074	0.062	0.062	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.017	0.004	10.333	0.162	0.162	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.030	-0.016	10.993	0.121	0.121	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.005	0.000	12.677	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.018	0.007	14.657	0.197	0.197	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.748	-0.864	16.796	0.832	0.832	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.001	0.007	19.384	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	204	THR	0	0.001	-0.011	17.127	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.866	0.911	13.256	-1.319	-1.319	0.000	0.000	0.000	0.000
79	A	206	VAL	0	0.008	0.009	11.853	-0.130	-0.130	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.047	-0.030	10.484	0.416	0.416	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.033	0.010	7.636	-0.374	-0.374	0.000	0.000	0.000	0.000
82	A	209	ILE	0	-0.019	0.004	7.468	0.776	0.776	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.029	0.004	2.738	-0.921	0.128	0.123	-0.199	-0.972	-0.001
84	A	211	GLU	-1	-0.762	-0.862	4.232	-4.405	-3.850	0.000	-0.275	-0.280	-0.001
85	A	212	TYR	0	-0.025	-0.012	1.984	-24.642	-18.966	7.118	-5.711	-7.082	-0.047
86	A	213	ALA	0	0.037	0.012	2.128	-2.886	-3.995	6.703	-1.707	-3.887	0.017
87	A	214	PRO	0	-0.005	-0.023	2.157	-13.960	-10.833	3.792	-3.066	-3.854	-0.044
88	A	215	LEU	0	0.004	0.006	2.529	-4.701	-2.041	1.216	-1.702	-2.174	-0.026
89	A	216	GLY	0	-0.012	0.002	2.393	1.543	2.490	8.406	-4.022	-5.331	-0.002
90	A	217	THR	0	0.017	-0.005	3.122	2.415	-2.189	0.573	6.450	-2.419	-0.002
91	A	218	VAL	0	0.078	0.026	5.845	0.350	0.350	0.000	0.000	0.000	0.000
92	A	219	TYR	0	0.012	0.006	6.140	0.173	0.173	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.876	0.933	5.092	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	221	GLU	-1	-0.845	-0.934	7.817	-0.672	-0.672	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.039	0.033	9.889	0.020	0.020	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.004	0.002	9.831	0.178	0.178	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.848	0.938	9.254	0.528	0.528	0.000	0.000	0.000	0.000
98	A	225	LEU	0	0.029	0.013	12.032	0.020	0.020	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.093	-0.024	14.874	0.031	0.031	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.905	0.938	16.907	0.228	0.228	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.016	-0.006	12.645	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.788	-0.889	18.295	-0.460	-0.460	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.758	-0.807	20.754	-0.356	-0.356	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.061	0.030	21.783	0.001	0.001	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.878	1.014	11.072	0.829	0.829	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.058	-0.053	17.689	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.027	0.015	19.667	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	235	THR	0	-0.007	-0.022	17.033	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	236	TYR	0	0.021	0.014	11.714	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.009	-0.003	16.819	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.022	-0.040	19.737	0.013	0.013	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.883	-0.961	14.292	-1.284	-1.284	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.022	-0.016	14.285	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.000	0.003	16.806	0.042	0.042	0.000	0.000	0.000	0.000
115	A	242	ASN	0	0.010	-0.015	18.711	0.096	0.096	0.000	0.000	0.000	0.000
116	A	243	ALA	0	-0.015	0.007	14.396	0.023	0.023	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.014	-0.004	16.303	0.043	0.043	0.000	0.000	0.000	0.000
118	A	245	SER	0	-0.026	-0.022	18.234	0.078	0.078	0.000	0.000	0.000	0.000
119	A	246	TYR	0	-0.001	0.005	16.982	0.043	0.043	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.063	-0.003	16.047	0.017	0.017	0.000	0.000	0.000	0.000
121	A	248	HIS	0	0.045	0.019	18.613	0.050	0.050	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.096	-0.064	21.395	0.052	0.052	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.906	0.956	19.304	0.468	0.468	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.876	0.926	22.043	0.234	0.234	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.033	-0.004	17.007	0.036	0.036	0.000	0.000	0.000	0.000
126	A	253	ILE	0	0.014	0.011	19.407	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.082	-0.047	10.905	0.029	0.029	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.823	0.894	15.839	0.145	0.145	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.885	-0.936	11.251	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.058	0.037	12.134	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.980	1.005	8.478	0.256	0.256	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.070	0.030	9.634	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-1.004	-1.008	5.369	-1.141	-1.141	0.000	0.000	0.000	0.000
134	A	261	ASN	0	-0.130	-0.055	4.962	-0.025	0.012	-0.001	-0.012	-0.024	0.000
135	A	262	LEU	0	-0.040	-0.005	7.454	-0.170	-0.170	0.000	0.000	0.000	0.000
136	A	263	LEU	0	-0.029	-0.017	2.502	-4.022	-1.226	4.465	-1.109	-6.151	0.002
137	A	264	LEU	0	0.015	0.012	5.321	0.497	0.497	0.000	0.000	0.000	0.000
138	A	265	GLY	0	0.012	-0.003	5.147	-1.972	-1.896	-0.001	-0.004	-0.071	0.000
139	A	266	SER	0	0.002	-0.018	7.400	0.187	0.187	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.041	-0.014	9.018	0.261	0.261	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.011	0.013	9.378	0.240	0.240	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.889	-0.945	10.394	-2.249	-2.249	0.000	0.000	0.000	0.000
143	A	270	LEU	0	-0.002	0.011	9.516	-0.536	-0.536	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.791	0.876	6.797	3.252	3.252	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.020	0.022	8.049	-0.229	-0.229	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.028	-0.022	4.723	-0.413	-0.265	-0.001	-0.011	-0.137	0.000
147	A	274	ASP	-1	-0.860	-0.941	6.362	1.464	1.464	0.000	0.000	0.000	0.000
148	A	275	PHE	0	0.032	0.026	8.031	-0.276	-0.276	0.000	0.000	0.000	0.000
149	A	276	GLY	0	0.049	0.032	10.258	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.063	-0.042	11.451	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	278	SER	0	0.013	0.024	14.261	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.085	-0.065	16.245	0.058	0.058	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.081	0.050	19.566	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	281	ALA	0	0.012	0.016	22.471	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.025	0.008	25.980	0.008	0.008	0.000	0.000	0.000	0.000
156	A	283	SER	0	-0.012	0.001	27.581	0.008	0.008	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.003	-0.012	26.865	0.004	0.004	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.925	0.958	28.287	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	286	ARG	1	0.905	0.950	24.863	0.093	0.093	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.002	0.009	21.313	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.034	0.023	22.761	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	289	LEU	0	0.026	0.026	18.572	0.018	0.018	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.059	-0.047	16.481	0.029	0.029	0.000	0.000	0.000	0.000
164	A	291	GLY	0	-0.005	0.005	13.991	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	292	THR	0	0.005	-0.001	12.198	0.010	0.010	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.022	0.000	14.888	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.852	-0.926	15.543	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.063	-0.089	13.095	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.032	-0.025	17.278	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.000	0.006	19.678	0.003	0.003	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.018	-0.002	23.316	0.019	0.019	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.767	-0.882	25.648	-0.151	-0.151	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.020	-0.022	19.277	0.008	0.008	0.000	0.000	0.000	0.000
174	A	301	ILE	0	-0.001	0.000	21.834	0.022	0.022	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.863	-0.903	23.969	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.042	0.004	26.409	0.011	0.011	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.826	0.900	27.425	0.095	0.095	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.032	-0.019	27.987	0.002	0.002	0.000	0.000	0.000	0.000
179	A	306	HIS	0	0.021	0.006	22.637	0.012	0.012	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.833	-0.939	26.435	-0.184	-0.184	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.834	-0.936	23.220	-0.239	-0.239	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.801	0.918	23.525	0.222	0.222	0.000	0.000	0.000	0.000
183	A	310	VAL	0	-0.036	-0.016	20.987	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.713	-0.871	18.995	-0.366	-0.366	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.015	-0.009	20.525	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.021	0.031	21.057	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	314	SER	0	0.005	0.003	17.345	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	315	LEU	0	0.016	0.025	18.244	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.033	0.019	19.907	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.048	-0.029	17.266	0.002	0.002	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.018	-0.027	13.242	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.056	-0.008	17.157	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.008	-0.038	20.084	0.009	0.009	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.803	-0.857	13.683	-0.452	-0.452	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.026	-0.016	13.309	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.030	0.016	17.585	0.022	0.022	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.070	-0.042	20.600	0.029	0.029	0.000	0.000	0.000	0.000
198	A	325	GLY	0	-0.021	-0.012	17.628	0.034	0.034	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.928	0.972	16.707	0.173	0.173	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.069	0.033	15.778	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	328	PRO	0	-0.011	-0.001	18.577	0.028	0.028	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.029	-0.040	21.118	0.021	0.021	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.896	-0.925	17.072	-0.180	-0.180	0.000	0.000	0.000	0.000
204	A	331	ALA	0	-0.018	-0.017	20.305	0.015	0.015	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.008	0.009	20.381	0.000	0.000	0.000	0.000	0.000	0.000
206	A	333	THR	0	0.010	0.001	21.406	0.015	0.015	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.031	0.022	19.096	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.037	-0.009	21.525	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.912	-0.957	24.935	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.050	0.020	19.794	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	338	TYR	0	0.019	0.017	23.064	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.906	0.953	24.675	0.025	0.025	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.913	0.966	24.121	0.125	0.125	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.005	0.016	20.708	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.092	-0.060	25.277	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.893	0.941	28.140	0.065	0.065	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.044	-0.023	27.693	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.923	-0.955	28.522	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.046	-0.014	25.893	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.011	-0.016	27.209	0.005	0.005	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.050	0.047	26.416	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.015	0.016	25.223	0.014	0.014	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.860	-0.949	28.497	-0.149	-0.149	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.083	-0.032	23.920	0.002	0.002	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.066	-0.013	25.658	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.010	-0.062	28.297	0.019	0.019	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.885	-0.960	30.224	-0.187	-0.187	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.022	-0.001	31.463	0.002	0.002	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.047	0.037	26.364	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.897	0.949	27.551	0.182	0.182	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.805	-0.857	29.483	-0.224	-0.224	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.032	0.015	25.010	0.006	0.006	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.006	-0.003	23.750	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.033	-0.033	26.319	0.015	0.015	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.758	0.858	29.504	0.239	0.239	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.014	-0.008	24.004	0.008	0.008	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.020	-0.006	23.019	0.006	0.006	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.940	0.980	26.843	0.195	0.195	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.028	0.006	29.177	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	367	ASN	0	-0.079	-0.064	30.225	0.012	0.012	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.063	0.031	29.254	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	369	SER	0	0.028	-0.001	30.418	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	370	GLN	0	0.022	0.041	33.003	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.730	0.858	26.302	0.197	0.197	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.083	0.045	28.371	0.001	0.001	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.012	0.003	27.658	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.041	0.026	21.843	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.962	0.983	25.465	0.321	0.321	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.797	-0.899	28.117	-0.263	-0.263	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.033	-0.014	23.736	0.004	0.004	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.050	-0.039	22.674	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.966	-0.990	26.455	-0.305	-0.305	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.061	-0.014	28.669	0.006	0.006	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.052	0.006	29.640	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.013	-0.031	23.374	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.027	0.040	23.986	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.011	0.008	26.261	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.075	-0.035	28.247	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.138	-0.103	24.893	0.018	0.018	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.872	-0.888	22.609	-0.632	-0.632	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1390:L0F)