FMO DATABASE

FMODB ID: XQ5YX

Calculation Name: 2BRG-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: (5,6-diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-acetic

ligand 3-letter code: DFY

PDB ID: 2BRG

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3722452.759528
FMO2-HF: Nuclear repulsion	3615041.659773
FMO2-HF: Total energy	-107411.099755
FMO2-MP2: Total energy	-107722.806021

3D Structure

Snapshot

Ligand structure

DFY

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.
-86.877	-85.533	82.791	-20.792	-63.344	0.024

Interactive mode: IFIE and PIEDA for fragment #262(A:1270:DFY)

Summations of interaction energy for fragment #262(A:1270:DFY)

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.
-86.877	-85.533	82.791	-20.792	-63.344	-0.024

Interaction energy analysis for fragmet #262(A:1270:DFY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.027

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	0.786	0.872	12.460	-1.719	-1.719	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.805	-0.896	14.861	0.852	0.852	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.033	-0.033	10.402	0.306	0.306	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.016	0.025	10.996	-0.279	-0.279	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.014	-0.002	6.576	0.055	0.055	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.050	0.046	5.669	0.855	0.855	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.047	-0.030	2.374	-5.484	-0.580	3.365	-1.951	-6.317	0.021
8	A	16	GLY	0	0.008	-0.017	1.865	-6.661	-7.845	15.237	-6.604	-7.448	-0.020
9	A	17	GLU	-1	-0.903	-0.955	2.621	6.561	-1.165	-0.077	8.492	-0.689	-0.004
10	A	18	GLY	0	-0.013	-0.011	4.538	-1.567	-1.348	-0.001	-0.020	-0.198	0.000
11	A	19	ALA	0	-0.042	-0.012	7.138	0.480	0.480	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.107	-0.081	6.647	0.199	0.199	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.066	0.023	8.628	0.357	0.357	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.879	-0.911	5.379	-1.550	-1.550	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.013	-0.017	2.289	-2.388	0.246	3.421	-0.991	-5.065	0.003
16	A	24	GLN	0	-0.019	-0.009	4.488	-0.528	-0.185	-0.001	-0.012	-0.331	0.000
17	A	25	LEU	0	0.028	0.005	6.457	1.370	1.370	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.036	-0.027	7.541	-1.013	-1.013	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.056	0.041	9.867	0.574	0.574	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.112	-0.062	12.023	-0.536	-0.536	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.980	0.986	15.093	-0.850	-0.850	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.070	-0.025	18.289	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.014	-0.033	15.893	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.942	-0.960	14.987	1.143	1.143	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.943	-0.961	12.106	2.458	2.458	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.023	0.003	7.960	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.035	-0.015	6.269	0.289	0.289	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.030	0.036	2.768	-2.043	-1.169	3.748	-1.576	-3.046	0.014
29	A	37	VAL	0	-0.037	-0.024	4.637	-0.969	-0.623	0.000	-0.066	-0.281	0.000
30	A	38	LYS	1	0.881	0.951	3.577	-2.735	-2.053	0.012	-0.096	-0.598	0.000
31	A	39	ILE	0	0.017	0.014	5.632	0.283	0.283	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.033	-0.027	8.170	-0.459	-0.459	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.797	-0.891	10.673	0.088	0.088	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.041	0.009	14.318	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.802	0.858	13.437	-0.181	-0.181	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.985	0.982	17.836	0.011	0.011	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.055	-0.020	21.243	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.024	0.018	17.379	0.006	0.006	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.926	-0.976	19.940	0.264	0.264	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.024	-0.029	21.911	0.023	0.023	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.039	0.008	18.918	0.042	0.042	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.722	-0.839	14.968	0.395	0.395	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.076	-0.048	10.814	0.267	0.267	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.078	0.042	9.487	0.194	0.194	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.965	0.968	11.916	-0.523	-0.523	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.891	0.948	13.543	-0.565	-0.565	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.794	-0.901	5.618	2.658	2.658	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.007	0.013	9.375	0.532	0.532	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.097	-0.050	11.166	0.067	0.067	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.050	0.006	10.314	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.018	0.005	5.943	0.628	0.628	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.846	0.930	9.961	-1.877	-1.877	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.071	-0.020	13.132	-0.183	-0.183	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.072	-0.016	8.867	-0.264	-0.264	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.033	-0.024	12.083	0.429	0.429	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.033	0.004	12.207	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.895	-0.941	11.343	1.855	1.855	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.025	-0.019	11.065	0.013	0.013	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.039	-0.012	8.312	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.012	0.000	2.510	-2.686	-1.169	1.133	-0.863	-1.788	0.011
61	A	69	LYS	1	0.949	0.975	5.890	-2.924	-2.924	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.022	0.023	6.121	0.819	0.819	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.035	-0.016	6.657	-0.702	-0.702	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.006	-0.016	10.144	-0.596	-0.596	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.010	-0.011	10.389	0.323	0.323	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.948	0.968	12.488	-1.570	-1.570	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.903	0.953	14.179	-0.861	-0.861	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.886	-0.933	16.136	0.804	0.804	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.008	0.002	18.013	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.064	-0.046	18.483	0.034	0.034	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.010	0.022	12.816	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.010	-0.013	11.776	0.289	0.289	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.023	0.022	9.700	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.061	-0.033	6.177	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.017	0.005	6.088	0.309	0.309	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.040	0.008	2.557	-4.585	-2.326	1.348	-1.111	-2.495	0.012
77	A	85	GLU	-1	-0.790	-0.904	3.993	3.704	4.899	0.004	-0.345	-0.854	-0.001
78	A	86	TYR	0	0.007	-0.016	1.887	-7.631	-12.625	19.669	-6.220	-8.456	-0.009
79	A	87	CYS	0	-0.031	-0.019	1.956	-9.647	-16.286	14.524	-1.544	-6.341	0.025
80	A	88	SER	0	0.011	-0.004	2.013	-5.657	-7.417	8.768	-2.511	-4.497	-0.030
81	A	89	GLY	0	0.036	0.022	3.173	-3.765	-2.411	0.082	-0.570	-0.865	-0.007
82	A	90	GLY	0	0.007	0.007	2.738	-2.755	-1.049	2.360	-1.616	-2.451	0.006
83	A	91	GLU	-1	-0.846	-0.952	2.095	-20.754	-21.204	6.794	-1.373	-4.970	-0.041
84	A	92	LEU	0	-0.021	-0.024	4.977	0.564	0.659	-0.001	-0.004	-0.090	0.000
85	A	93	PHE	0	-0.046	-0.037	6.771	0.580	0.580	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.864	-0.929	5.897	-6.197	-6.197	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.725	0.863	6.869	1.929	1.929	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.059	-0.021	11.665	0.422	0.422	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.904	-0.939	13.543	-1.352	-1.352	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.011	-0.015	14.609	0.144	0.144	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.977	-0.995	17.148	-0.807	-0.807	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.047	-0.009	19.370	0.130	0.130	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.037	-0.007	17.397	0.092	0.092	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.033	-0.016	13.919	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.018	0.004	17.962	0.080	0.080	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.835	-0.921	20.199	-0.265	-0.265	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.005	-0.012	21.916	0.025	0.025	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.850	-0.922	16.486	-0.353	-0.353	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.025	0.010	17.564	0.040	0.040	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.081	-0.067	18.595	0.084	0.084	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.859	0.933	13.480	-0.167	-0.167	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.037	0.000	12.455	0.156	0.156	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.023	-0.009	16.109	0.126	0.126	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.066	-0.027	18.371	0.141	0.141	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.040	0.017	14.387	0.138	0.138	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.009	0.013	12.716	0.194	0.194	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.030	-0.018	14.953	0.114	0.114	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.049	-0.016	16.973	0.047	0.047	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.064	0.022	13.446	0.090	0.090	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.024	-0.009	14.268	0.104	0.104	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.017	-0.020	15.874	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.020	0.025	13.566	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.019	0.007	11.504	0.012	0.012	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.053	-0.044	15.630	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.020	0.023	19.020	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.078	-0.022	14.772	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.047	-0.033	19.093	0.022	0.022	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.002	-0.012	13.318	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.021	-0.016	15.751	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.055	0.015	7.276	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.783	0.860	12.038	-0.360	-0.360	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.826	-0.904	10.477	-1.381	-1.381	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.026	0.031	10.436	-0.189	-0.189	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.890	0.922	9.437	2.307	2.307	0.000	0.000	0.000	0.000
125	A	133	PRO	0	-0.013	-0.001	9.869	0.110	0.110	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.784	-0.896	5.972	-3.001	-3.001	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.119	-0.049	5.482	-1.763	-1.763	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.083	-0.054	6.490	1.829	1.829	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.043	0.027	2.605	-4.340	-0.682	1.460	-0.859	-4.259	0.001
130	A	138	LEU	0	0.005	0.011	5.832	0.810	0.810	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.805	-0.899	5.373	2.676	2.676	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.869	-0.941	7.315	1.766	1.766	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.880	0.943	8.686	-1.400	-1.400	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.836	-0.894	9.614	-0.505	-0.505	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.119	-0.058	10.550	-0.431	-0.431	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.039	0.023	9.907	0.321	0.321	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.787	0.891	6.443	-3.231	-3.231	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.004	0.003	7.126	-0.281	-0.281	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.039	0.028	2.587	-0.857	0.727	0.936	-0.852	-1.669	-0.005
140	A	148	ASP	-1	-0.801	-0.899	3.557	-3.109	-2.507	0.010	-0.086	-0.525	0.000
141	A	149	PHE	0	0.034	-0.005	4.408	-1.521	-1.396	0.000	-0.014	-0.111	0.000
142	A	150	GLY	0	0.057	0.042	7.066	-0.301	-0.301	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.023	-0.011	8.911	-0.236	-0.236	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.045	0.071	10.529	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.087	-0.069	12.292	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.006	0.020	15.737	0.031	0.031	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.015	-0.006	18.590	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.872	0.945	21.195	-0.623	-0.623	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.004	-0.011	22.205	0.073	0.073	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.010	-0.009	24.674	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.010	-0.003	26.760	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.972	0.992	27.322	-0.302	-0.302	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.868	-0.927	25.018	0.301	0.301	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.870	0.930	23.879	-0.447	-0.447	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.011	0.017	24.290	0.018	0.018	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.023	-0.014	19.765	0.030	0.030	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.035	-0.003	23.145	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.890	0.944	16.295	0.074	0.074	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.042	0.036	20.707	0.011	0.011	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.092	-0.066	15.489	0.042	0.042	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.070	0.068	14.369	0.098	0.098	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.005	0.001	12.943	-0.200	-0.200	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.022	-0.006	15.578	0.054	0.054	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.067	0.042	16.218	0.102	0.102	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.039	0.008	12.923	0.106	0.106	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.056	-0.011	18.108	0.136	0.136	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.042	0.011	19.787	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.033	0.021	22.756	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.820	-0.921	24.909	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.043	-0.024	19.816	0.029	0.029	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.008	0.003	23.554	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.845	0.941	26.406	0.249	0.249	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.906	0.963	28.258	0.072	0.072	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.952	0.989	27.836	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.933	-0.987	27.012	0.099	0.099	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.024	-0.010	21.452	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.006	-0.015	24.843	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.014	-0.005	19.502	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.883	-0.940	20.362	0.357	0.357	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.018	-0.004	20.981	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.020	0.022	18.594	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.718	-0.868	15.851	0.292	0.292	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.042	-0.007	17.797	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.012	-0.006	20.452	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.005	0.011	15.674	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.019	-0.008	16.494	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.014	0.021	17.464	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.009	0.000	17.464	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.032	0.001	14.015	-0.113	-0.113	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.038	-0.014	16.539	-0.086	-0.086	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.013	-0.020	18.989	0.018	0.018	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.009	0.011	15.355	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.032	-0.015	14.935	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.020	-0.015	17.249	0.038	0.038	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.005	0.011	19.919	0.052	0.052	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.056	0.045	17.134	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.909	-0.969	18.046	-0.924	-0.924	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.003	0.003	14.954	0.076	0.076	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.006	-0.005	19.075	0.036	0.036	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.026	0.001	22.047	0.069	0.069	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.827	-0.909	20.868	-0.961	-0.961	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.061	-0.059	21.255	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	211	PRO	0	0.003	0.028	23.100	0.032	0.032	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.049	-0.045	26.147	0.055	0.055	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.892	-0.979	29.102	-0.279	-0.279	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.056	-0.006	30.215	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	CYS	0	0.032	0.028	26.764	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.005	0.008	29.409	0.022	0.022	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.795	-0.905	25.956	-0.569	-0.569	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.021	-0.019	27.092	0.040	0.040	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.085	-0.052	28.729	0.048	0.048	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.780	-0.910	30.917	-0.372	-0.372	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.062	-0.024	28.718	0.009	0.009	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.876	0.954	30.826	0.321	0.321	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.970	-0.990	33.298	-0.253	-0.253	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.879	0.933	33.866	0.194	0.194	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.877	0.979	33.617	0.337	0.337	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.058	-0.032	30.539	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.019	0.017	32.137	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.020	-0.014	30.473	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.011	0.016	25.811	0.041	0.041	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.067	0.021	23.085	0.021	0.021	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.005	-0.011	24.788	0.011	0.011	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.926	0.973	27.685	0.502	0.502	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.803	0.912	22.311	0.865	0.865	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.027	0.008	23.232	0.003	0.003	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.785	-0.906	26.975	-0.201	-0.201	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.020	-0.024	29.235	0.018	0.018	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.098	-0.050	30.152	0.018	0.018	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.072	0.031	25.439	0.031	0.031	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.023	0.023	26.894	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.029	-0.014	28.704	0.007	0.007	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.024	0.001	24.338	0.027	0.027	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.020	-0.003	22.913	0.023	0.023	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.007	-0.009	26.832	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.753	0.879	28.883	0.049	0.049	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.037	0.019	22.408	0.029	0.029	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.018	0.002	22.988	0.011	0.011	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.010	0.005	26.527	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.823	-0.932	28.338	-0.215	-0.215	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.019	-0.017	29.191	0.019	0.019	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.035	0.011	26.904	0.010	0.010	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.040	-0.035	28.486	0.026	0.026	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.051	-0.019	31.275	0.013	0.013	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.722	0.883	23.857	0.102	0.102	0.000	0.000	0.000	0.000
246	A	254	ILE	0	0.002	0.022	25.767	0.028	0.028	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.053	0.016	25.644	0.023	0.023	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.105	0.037	19.946	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.050	-0.045	24.088	0.001	0.001	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.869	-0.950	27.075	0.131	0.131	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.015	0.006	22.875	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.945	0.972	22.681	-0.470	-0.470	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.874	0.968	26.599	-0.180	-0.180	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.797	-0.889	28.047	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.959	0.987	29.834	0.092	0.092	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.012	0.004	21.809	0.034	0.034	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.046	0.037	21.967	0.010	0.010	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.061	-0.059	26.540	0.056	0.056	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.903	0.973	28.672	0.123	0.123	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.011	-0.011	28.076	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.922	-0.939	24.880	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1270:DFY)