FMO DATABASE

FMODB ID: P4GNX

Calculation Name: 4HYI-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(1h-indazol-1-yl)-n-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide | glycerol

Ligand 3-letter code: 1AO | GOL

Ligand of Interest (LOI): 1AO

Structure Source: PDB

PDB ID: 4HYI

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName	1AO
LigandFragmentNumber	262
LigandCharge	1AO=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3751673.863598
FMO2-HF: Nuclear repulsion	3643773.755198
FMO2-HF: Total energy	-107900.108401
FMO2-MP2: Total energy	-108212.375352

3D Structure Molmil

Snapshot

Ligand structure

1AO

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.
-398.398	-351.220	74.915	-39.784	-82.301	0.176

Interactive mode: IFIE and PIEDA for fragment #262(A:304:1AO)

Summations of interaction energy for fragment #262(A:304:1AO)

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.
-398.398	-351.22	74.915	-39.784	-82.301	-0.176

Interaction energy analysis for fragmet #262(A:304:1AO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.910

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	9	TRP	1	0.726	0.849	11.521	14.304	14.304	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.829	-0.900	15.079	-13.217	-13.217	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.035	-0.016	11.427	-0.490	-0.490	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.005	-0.021	10.292	0.581	0.581	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.004	0.005	7.123	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.046	0.034	7.209	0.314	0.314	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.069	-0.031	2.867	-5.010	-0.465	2.725	-1.530	-5.740	0.013
8	A	16	GLY	0	0.024	0.009	3.022	-11.142	-9.210	0.606	-0.765	-1.772	-0.004
9	A	17	GLU	-1	-0.906	-0.955	4.148	-23.546	-23.315	0.001	-0.011	-0.220	0.000
10	A	18	GLY	0	-0.012	-0.015	5.732	-3.575	-3.575	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.028	-0.013	6.517	3.094	3.094	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.014	0.001	2.597	-4.900	-0.383	3.765	-1.806	-6.476	-0.012
13	A	21	GLY	0	-0.018	-0.013	4.878	3.375	3.467	-0.001	-0.005	-0.086	0.000
14	A	22	GLU	-1	-0.871	-0.935	5.539	-26.957	-26.957	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.030	-0.019	2.547	-1.920	3.181	2.299	-1.573	-5.827	0.014
16	A	24	GLN	0	0.020	0.015	5.515	-1.028	-1.028	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.016	0.015	6.117	0.815	0.815	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.024	-0.023	7.393	1.109	1.109	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.056	0.028	9.986	-0.171	-0.171	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.087	-0.023	12.681	1.081	1.081	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.006	0.989	15.218	10.946	10.946	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.060	-0.032	18.708	0.331	0.331	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.029	-0.007	15.902	0.069	0.069	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.916	-0.945	15.564	-12.733	-12.733	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.964	-0.975	11.309	-15.609	-15.609	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.019	0.006	8.237	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.030	-0.025	6.559	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.035	0.022	2.979	-1.361	-1.213	3.514	-1.050	-2.613	0.004
29	A	37	VAL	0	-0.042	-0.029	5.003	1.331	1.685	0.000	-0.063	-0.291	0.000
30	A	38	LYS	1	0.851	0.937	2.262	20.483	23.154	2.212	-1.473	-3.409	0.020
31	A	39	ILE	0	0.004	-0.008	5.717	2.326	2.326	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.000	-0.006	6.449	-1.468	-1.468	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.772	-0.842	9.384	-14.031	-14.031	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.019	-0.020	11.905	0.116	0.116	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.839	0.874	13.816	15.477	15.477	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.744	0.823	14.788	12.763	12.763	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.001	0.002	15.864	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.018	0.017	9.726	-0.463	-0.463	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.696	-0.837	10.768	-16.947	-16.947	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.107	-0.032	12.661	1.429	1.429	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.029	0.009	12.813	-0.302	-0.302	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.886	-0.917	13.499	-12.486	-12.486	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.072	-0.050	8.916	-0.713	-0.713	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.117	0.060	6.987	-0.397	-0.397	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.970	0.993	8.932	12.194	12.194	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.892	0.939	10.576	16.100	16.100	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.764	-0.869	2.543	-27.626	-25.962	0.735	-0.803	-1.596	-0.015
48	A	56	ILE	0	0.008	0.013	7.423	0.251	0.251	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.135	-0.085	9.057	0.729	0.729	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.048	0.011	9.414	0.546	0.546	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.037	0.006	4.966	0.455	0.455	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.883	0.950	9.194	12.986	12.986	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.089	-0.030	12.533	0.441	0.441	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.052	-0.018	8.311	0.308	0.308	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.030	-0.023	11.521	-0.422	-0.422	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.044	0.028	11.554	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.902	-0.946	10.900	-15.657	-15.657	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.001	-0.007	10.831	0.357	0.357	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.059	-0.026	8.294	-1.572	-1.572	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.026	0.002	2.294	-1.653	0.262	1.529	-0.959	-2.484	0.009
61	A	69	LYS	1	0.915	0.961	5.226	17.513	17.622	-0.001	-0.001	-0.106	0.000
62	A	70	PHE	0	0.011	0.006	5.573	-0.322	-0.322	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.010	-0.009	6.980	0.380	0.380	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.022	-0.008	9.800	0.851	0.851	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.037	-0.025	9.914	-0.766	-0.766	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.961	0.983	11.549	14.053	14.053	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.946	0.981	13.057	11.830	11.830	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.892	-0.936	15.223	-11.740	-11.740	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.011	0.005	17.533	-0.208	-0.208	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.062	-0.047	16.758	0.124	0.124	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.019	0.029	12.793	-0.555	-0.555	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.038	-0.031	9.542	0.556	0.556	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.031	0.023	9.613	-1.093	-1.093	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.015	-0.010	4.358	1.036	1.184	-0.001	-0.008	-0.139	0.000
75	A	83	PHE	0	-0.018	-0.006	6.602	-0.678	-0.678	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.005	-0.011	2.279	-2.651	-1.170	3.828	-1.415	-3.894	0.016
77	A	85	GLU	-1	-0.742	-0.859	4.072	-22.472	-21.700	0.003	-0.227	-0.547	-0.001
78	A	86	TYR	0	0.021	-0.002	2.654	-13.527	-10.367	8.042	-4.406	-6.796	-0.034
79	A	87	CYS	0	-0.031	-0.009	2.620	-2.678	-1.301	3.966	-0.483	-4.860	0.006
80	A	88	SER	0	0.007	-0.015	2.452	-9.518	-8.059	2.074	-1.234	-2.299	-0.019
81	A	89	GLY	0	0.032	0.035	4.240	-0.431	-0.212	-0.001	-0.012	-0.206	0.000
82	A	90	GLY	0	-0.007	-0.006	2.856	-1.234	-0.446	0.691	-0.651	-0.828	0.003
83	A	91	GLU	-1	-0.814	-0.896	1.608	-135.760	-136.186	21.757	-12.398	-8.934	-0.129
84	A	92	LEU	0	0.016	-0.004	5.691	5.266	5.266	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.051	-0.034	6.545	4.467	4.467	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.859	-0.928	5.687	-39.377	-39.377	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.686	0.829	7.926	29.980	29.980	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.070	-0.023	11.414	2.466	2.466	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.902	-0.948	13.832	-17.263	-17.263	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.006	-0.016	14.972	0.778	0.778	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.912	-0.954	17.520	-13.488	-13.488	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.054	-0.014	19.524	1.008	1.008	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.029	-0.010	17.252	0.372	0.372	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.018	-0.001	13.609	-0.694	-0.694	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.019	0.006	18.634	0.771	0.771	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.803	-0.906	20.338	-13.148	-13.148	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.014	-0.002	21.337	-0.357	-0.357	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.880	-0.929	17.057	-16.793	-16.793	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.033	0.004	16.625	-0.912	-0.912	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.072	-0.052	17.312	-0.581	-0.581	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.983	1.010	16.370	15.858	15.858	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.037	0.003	12.482	-0.434	-0.434	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.006	-0.009	14.364	-0.416	-0.416	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.058	-0.040	16.391	-0.183	-0.183	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.015	0.008	14.344	-0.782	-0.782	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.026	0.021	10.888	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.038	-0.025	13.622	0.688	0.688	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.030	0.000	16.456	0.595	0.595	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.056	0.024	13.438	0.508	0.508	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.004	-0.012	13.645	0.388	0.388	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.034	-0.020	15.478	0.917	0.917	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.000	0.017	13.284	0.898	0.898	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.004	0.001	11.301	0.585	0.585	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.035	-0.039	15.421	1.261	1.261	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.010	0.009	18.814	0.738	0.738	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.062	-0.025	14.480	0.657	0.657	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.045	-0.016	18.453	0.158	0.158	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.010	-0.012	12.131	0.077	0.077	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.052	-0.043	14.724	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.028	-0.008	6.332	3.088	3.088	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.782	0.850	10.348	17.371	17.371	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.809	-0.890	8.005	-32.275	-32.275	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.009	0.013	7.855	-4.393	-4.393	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.905	0.939	5.788	43.328	43.328	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.026	0.013	6.786	-3.492	-3.492	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.811	-0.903	3.301	-44.440	-43.963	0.006	-0.099	-0.385	0.000
127	A	135	ASN	0	-0.063	-0.035	2.365	-46.645	-42.765	3.438	-3.324	-3.994	-0.042
128	A	136	LEU	0	-0.074	-0.014	3.494	8.620	8.829	-0.002	0.138	-0.344	0.000
129	A	137	LEU	0	0.024	0.005	2.162	-6.521	-5.114	8.419	-1.937	-7.888	-0.005
130	A	138	LEU	0	0.008	0.021	5.800	5.393	5.393	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.805	-0.896	5.547	-22.400	-22.400	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.863	-0.943	7.622	-19.183	-19.183	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.823	0.911	9.323	15.828	15.828	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.794	-0.871	9.999	-21.988	-21.988	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.130	-0.066	11.010	0.970	0.970	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.025	0.009	9.231	-1.664	-1.664	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.769	0.866	6.345	23.614	23.614	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.020	-0.002	6.920	-4.251	-4.251	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.016	-0.020	2.487	-6.405	-3.288	1.769	-1.475	-3.410	-0.002
140	A	148	ASP	-1	-0.819	-0.906	2.586	-52.761	-47.075	3.507	-2.799	-6.393	0.000
141	A	149	PHE	0	0.011	-0.017	3.888	0.002	0.031	0.036	0.597	-0.662	0.002
142	A	150	GLY	0	0.010	0.014	4.603	2.317	2.433	-0.001	-0.012	-0.102	0.000
143	A	151	LEU	0	-0.010	-0.018	5.600	2.853	2.853	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.031	0.066	8.526	1.702	1.702	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.064	-0.045	10.427	1.067	1.067	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.001	0.016	13.648	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.008	-0.016	16.777	0.240	0.240	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.884	0.950	19.599	12.492	12.492	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.014	0.002	20.545	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.001	-0.002	23.057	0.207	0.207	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.003	-0.007	25.602	0.020	0.020	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.943	0.983	26.251	9.247	9.247	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.839	-0.901	23.730	-11.635	-11.635	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.833	0.929	20.266	11.739	11.739	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.029	0.019	22.548	-0.445	-0.445	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.049	-0.021	17.276	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.036	0.006	20.262	0.086	0.086	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.889	0.963	11.875	18.618	18.618	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.041	0.044	17.431	-0.650	-0.650	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.122	-0.069	12.458	-0.416	-0.416	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.112	0.071	11.818	0.878	0.878	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.001	-0.016	10.087	-1.110	-1.110	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.012	-0.002	12.564	0.487	0.487	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.062	0.039	13.726	0.677	0.677	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.037	-0.001	10.661	0.641	0.641	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.058	-0.016	14.655	0.473	0.473	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.051	0.020	16.807	0.676	0.676	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.016	0.010	19.947	0.125	0.125	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.784	-0.892	22.428	-13.144	-13.144	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.050	-0.002	17.279	0.350	0.350	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.022	-0.016	20.293	0.070	0.070	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.821	0.914	23.544	12.246	12.246	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.879	0.944	25.685	10.950	10.950	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.976	0.992	25.009	9.784	9.784	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.959	-0.991	24.247	-10.627	-10.627	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.001	-0.003	19.008	0.193	0.193	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.016	-0.030	22.800	0.035	0.035	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.024	-0.004	18.361	-0.375	-0.375	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.883	-0.947	18.826	-13.269	-13.269	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.014	-0.002	19.481	-0.607	-0.607	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.037	0.032	16.268	-0.242	-0.242	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.704	-0.831	14.038	-20.051	-20.051	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.035	-0.013	15.952	-0.724	-0.724	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.031	0.006	17.642	0.270	0.270	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.009	0.010	13.198	-0.556	-0.556	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.039	-0.011	14.104	-1.217	-1.217	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.025	0.013	15.119	0.028	0.028	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.027	-0.001	14.758	0.281	0.281	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.035	0.004	11.098	-0.390	-0.390	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.045	-0.011	13.742	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.003	-0.018	16.764	0.814	0.814	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.005	0.007	14.084	0.473	0.473	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.045	-0.021	13.696	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.018	-0.013	16.072	0.662	0.662	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.016	0.002	19.127	0.819	0.819	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.056	0.039	16.788	0.409	0.409	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.868	-0.924	17.324	-15.005	-15.005	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.024	-0.019	13.045	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.010	-0.001	17.408	0.658	0.658	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.048	0.006	19.468	1.168	1.168	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.865	-0.923	18.647	-16.907	-16.907	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.030	-0.037	18.351	-0.520	-0.520	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.018	0.024	19.734	0.768	0.768	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.012	-0.034	22.819	0.439	0.439	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.931	-0.986	25.656	-10.735	-10.735	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.045	-0.019	27.170	0.121	0.121	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.025	0.016	24.266	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.031	0.002	26.650	0.266	0.266	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.795	-0.903	24.435	-12.413	-12.413	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.051	-0.030	24.413	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.049	-0.032	26.048	0.373	0.373	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.790	-0.893	28.817	-10.302	-10.302	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.080	-0.033	25.957	0.267	0.267	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.914	0.968	28.411	11.240	11.240	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.955	-0.981	30.454	-9.110	-9.110	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.869	0.931	31.594	9.925	9.925	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.873	0.970	31.564	9.844	9.844	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.045	-0.045	29.135	-0.211	-0.211	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.002	0.011	30.720	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.012	-0.010	29.424	0.151	0.151	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.007	0.025	25.258	-0.079	-0.079	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.089	0.025	21.743	0.301	0.301	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.021	-0.013	22.346	0.005	0.005	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.918	0.973	26.418	10.589	10.589	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.733	0.845	22.337	15.057	15.057	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.039	0.002	22.191	-0.191	-0.191	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.782	-0.897	25.759	-10.348	-10.348	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.018	-0.028	27.660	-0.099	-0.099	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.109	-0.053	28.439	0.087	0.087	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.071	0.044	23.554	0.052	0.052	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.028	0.021	24.776	-0.236	-0.236	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.023	-0.015	26.535	0.062	0.062	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.027	-0.005	22.108	0.150	0.150	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.039	0.011	20.262	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.019	-0.016	23.999	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.766	0.876	26.617	11.270	11.270	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.013	0.004	20.072	0.085	0.085	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.016	0.008	19.899	-0.154	-0.154	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.002	0.013	23.751	0.498	0.498	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.803	-0.904	25.784	-11.461	-11.461	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.010	-0.011	26.683	-0.334	-0.334	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.051	0.013	24.549	0.059	0.059	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.031	-0.023	26.279	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.032	29.269	0.233	0.233	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.700	0.850	21.765	13.438	13.438	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.014	0.016	24.092	0.173	0.173	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.083	0.032	24.376	-0.567	-0.567	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.087	0.023	19.046	0.186	0.186	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.042	-0.034	23.139	0.085	0.085	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.825	-0.909	26.372	-9.966	-9.966	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.010	0.003	21.062	0.164	0.164	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.930	0.967	22.321	12.782	12.782	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.859	0.945	25.432	10.153	10.153	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.791	-0.872	26.027	-11.280	-11.280	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.972	0.980	28.113	9.876	9.876	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.020	-0.017	20.309	0.138	0.138	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.033	0.013	20.381	-0.494	-0.494	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.079	-0.054	24.783	-0.178	-0.178	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.906	0.975	27.163	11.180	11.180	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.017	-0.012	26.968	-0.359	-0.359	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.914	-0.942	23.899	-11.847	-11.847	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:304:1AO)