FMO DATABASE

FMODB ID: P2GRX

Calculation Name: 2YEX-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-methyl-8-(1h-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one

ligand 3-letter code: YEX

PDB ID: 2YEX

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

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	262
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3725424.755125
FMO2-HF: Nuclear repulsion	3618263.097469
FMO2-HF: Total energy	-107161.657656
FMO2-MP2: Total energy	-107472.484352

3D Structure

Snapshot

Ligand structure

YEX

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.
-101.668	-80.697	55.797	-23.328	-53.435	-0.017

Interactive mode: IFIE and PIEDA for fragment #262(A:1278:YEX)

Summations of interaction energy for fragment #262(A:1278:YEX)

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.
-101.668	-80.697	55.797	-23.328	-53.435	0.017

Interaction energy analysis for fragmet #262(A:1278:YEX)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.006

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	9	TRP	1	0.786	0.878	10.988	-1.341	-1.341	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.896	-0.954	14.628	0.771	0.771	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.017	-0.002	11.441	0.317	0.317	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.034	0.030	10.100	-0.235	-0.235	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.020	0.005	5.448	-0.753	-0.753	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.028	-0.034	6.713	0.903	0.903	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.094	-0.038	2.701	-6.280	-1.119	5.063	-2.119	-8.106	0.026
8	A	16	GLY	0	0.075	0.031	2.476	-8.920	-6.348	1.311	-1.189	-2.694	-0.006
9	A	17	GLU	-1	-0.943	-0.963	3.356	-0.012	0.357	0.047	0.230	-0.646	-0.001
10	A	18	GLY	0	0.007	-0.006	3.885	-1.879	-1.373	0.021	-0.189	-0.338	-0.001
11	A	19	ALA	0	-0.053	-0.039	4.452	0.513	0.577	0.000	-0.011	-0.053	0.000
12	A	20	TYR	0	-0.077	-0.053	8.070	0.096	0.096	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.050	-0.035	7.142	0.368	0.368	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.850	-0.893	5.430	-1.207	-1.207	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.026	-0.019	2.355	-1.845	0.670	2.791	-1.036	-4.269	0.011
16	A	24	GLN	0	0.004	0.022	4.761	-0.963	-0.833	-0.001	-0.010	-0.119	0.000
17	A	25	LEU	0	0.039	0.032	5.929	1.564	1.564	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.033	-0.020	7.388	-1.157	-1.157	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.060	0.030	9.534	0.367	0.367	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.059	-0.017	11.984	-0.431	-0.431	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.975	0.966	15.065	-0.794	-0.794	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.022	0.005	18.058	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.010	-0.023	15.648	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.925	-0.957	13.924	0.824	0.824	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.960	-0.973	10.775	2.013	2.013	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.000	-0.002	7.356	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.028	-0.019	6.139	0.071	0.071	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.041	0.027	2.688	-1.739	-0.095	1.532	-0.974	-2.202	0.008
29	A	37	VAL	0	-0.035	-0.025	4.657	-1.234	-0.999	0.000	-0.026	-0.208	0.000
30	A	38	LYS	1	0.849	0.923	4.790	-1.904	-1.686	-0.001	-0.007	-0.209	0.000
31	A	39	ILE	0	-0.017	-0.014	6.825	-0.214	-0.214	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.005	-0.006	9.427	-0.388	-0.388	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.844	-0.935	11.425	0.051	0.051	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.026	-0.035	14.558	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.926	0.959	16.849	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.936	0.981	10.324	0.523	0.523	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.038	0.021	17.330	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.002	0.003	19.194	0.054	0.054	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.881	-0.938	19.211	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.010	0.016	14.371	0.068	0.068	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.014	-0.004	16.439	0.091	0.091	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.797	-0.877	17.911	0.338	0.338	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.026	-0.007	14.964	0.094	0.094	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.026	0.008	10.206	0.072	0.072	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.790	0.876	13.811	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.901	0.949	16.049	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.760	-0.858	7.745	1.447	1.447	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.016	-0.008	12.271	0.211	0.211	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.105	-0.057	13.493	0.035	0.035	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.046	0.008	13.441	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.024	-0.003	8.887	0.281	0.281	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.828	0.924	12.192	-0.923	-0.923	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.074	-0.020	14.794	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.057	-0.011	10.802	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.073	-0.053	13.183	0.186	0.186	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.051	0.029	12.584	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.911	-0.940	11.837	0.814	0.814	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.003	-0.009	11.565	0.017	0.017	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.056	-0.019	9.453	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.014	0.020	3.319	-0.985	-0.171	0.033	-0.189	-0.657	0.001
61	A	69	LYS	1	0.913	0.968	6.085	-1.692	-1.692	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.016	0.007	5.901	0.267	0.267	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.019	-0.021	6.464	-0.344	-0.344	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.001	-0.004	10.057	-0.332	-0.332	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.003	0.007	10.836	0.234	0.234	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.872	0.942	13.246	-0.953	-0.953	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.909	0.950	15.444	-0.389	-0.389	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.843	-0.911	17.758	0.671	0.671	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.007	-0.003	19.385	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.014	-0.017	19.634	0.030	0.030	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.052	0.046	14.035	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.022	-0.023	12.986	0.172	0.172	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.040	0.027	11.333	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.011	-0.017	8.191	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.025	-0.004	7.471	0.513	0.513	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.024	-0.001	3.316	-2.290	-1.019	0.081	-0.378	-0.973	0.002
77	A	85	GLU	-1	-0.807	-0.914	3.996	2.271	2.911	0.001	-0.320	-0.320	-0.001
78	A	86	TYR	0	0.002	0.011	1.764	-22.075	-19.899	15.380	-7.699	-9.857	-0.017
79	A	87	CYS	0	-0.039	-0.014	1.744	-10.324	-17.027	15.033	-4.133	-4.198	0.036
80	A	88	SER	0	0.010	-0.009	2.142	-11.401	-9.499	3.413	-2.154	-3.161	-0.028
81	A	89	GLY	0	0.038	0.030	2.902	-3.638	-1.967	0.297	-0.836	-1.131	-0.011
82	A	90	GLY	0	0.017	-0.003	2.498	-1.352	-0.107	5.869	-3.380	-3.733	0.004
83	A	91	GLU	-1	-0.899	-0.969	2.914	-14.670	-14.443	0.662	2.714	-3.603	-0.011
84	A	92	LEU	0	-0.001	-0.012	5.515	0.185	0.185	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.044	-0.027	7.443	0.304	0.304	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.868	-0.932	5.413	-4.128	-4.128	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.709	0.833	6.845	0.893	0.893	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.075	-0.024	11.094	0.236	0.236	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.896	-0.942	13.481	-0.878	-0.878	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.004	-0.009	14.408	0.080	0.080	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.962	-0.981	17.219	-0.692	-0.692	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.089	-0.047	19.328	0.098	0.098	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.028	-0.005	17.704	0.054	0.054	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.015	0.002	14.249	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.004	-0.001	17.673	0.046	0.046	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.808	-0.911	19.998	-0.233	-0.233	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.024	-0.003	21.462	0.011	0.011	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.874	-0.922	16.477	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.035	0.005	17.644	0.021	0.021	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.095	-0.063	19.161	0.036	0.036	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.898	0.960	13.834	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.043	0.003	12.162	0.076	0.076	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.014	-0.002	16.325	0.062	0.062	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.054	-0.039	19.153	0.070	0.070	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.006	0.014	14.323	0.072	0.072	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.027	0.017	13.660	0.104	0.104	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.043	-0.024	16.389	0.051	0.051	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.039	-0.002	17.317	0.026	0.026	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.049	0.019	14.605	0.053	0.053	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.019	-0.003	15.489	0.039	0.039	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.034	-0.017	17.485	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.008	0.018	14.812	0.004	0.004	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.012	-0.008	13.200	0.004	0.004	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.026	-0.032	17.478	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.013	-0.002	20.877	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.043	-0.017	16.689	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.052	-0.015	21.301	0.006	0.006	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.008	-0.013	15.244	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.052	-0.049	17.510	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.016	-0.011	8.615	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.812	0.881	13.088	0.075	0.075	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.809	-0.886	9.779	-1.501	-1.501	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.023	0.014	10.025	-0.220	-0.220	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.908	0.941	7.672	2.532	2.532	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.014	0.008	9.238	0.019	0.019	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.803	-0.902	5.685	-2.582	-2.582	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.121	-0.051	4.555	-2.510	-2.240	-0.001	-0.012	-0.258	0.000
128	A	136	LEU	0	-0.072	-0.040	6.120	1.245	1.245	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.036	0.026	2.709	-4.604	-1.419	4.244	-1.463	-5.966	0.005
130	A	138	LEU	0	-0.003	0.006	5.489	0.012	0.012	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.802	-0.896	5.341	1.345	1.345	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.822	-0.921	7.511	0.825	0.825	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.805	0.902	8.363	-1.028	-1.028	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.784	-0.865	9.241	-0.205	-0.205	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.132	-0.072	10.622	-0.248	-0.248	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.016	0.008	9.905	0.255	0.255	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.850	0.913	6.955	-1.706	-1.706	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.015	-0.006	8.096	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.034	0.016	3.627	2.213	2.852	0.023	-0.138	-0.524	0.000
140	A	148	ASP	-1	-0.785	-0.874	4.692	-2.370	-2.150	-0.001	-0.009	-0.210	0.000
141	A	149	PHE	0	0.024	-0.011	6.109	-0.623	-0.623	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.022	0.022	8.675	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.004	-0.005	10.404	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.027	0.052	12.514	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.079	-0.062	14.192	0.023	0.023	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.039	0.038	17.758	0.012	0.012	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.025	-0.020	20.674	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.882	0.959	23.228	-0.210	-0.210	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.032	0.015	24.529	0.038	0.038	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.014	0.001	26.893	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.014	0.002	28.009	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.896	0.940	29.753	-0.134	-0.134	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.819	-0.878	27.019	0.043	0.043	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.793	0.907	22.287	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.048	0.034	26.679	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.082	-0.043	20.762	0.013	0.013	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.101	0.041	24.139	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.826	0.914	20.153	0.088	0.088	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.053	0.034	20.699	0.007	0.007	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.074	-0.032	15.604	0.009	0.009	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.110	0.060	13.548	0.067	0.067	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.036	-0.028	11.540	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.011	0.001	14.119	0.055	0.055	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.067	0.032	15.794	0.076	0.076	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.030	0.000	13.016	0.089	0.089	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.062	-0.014	16.820	0.095	0.095	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.042	0.011	18.897	0.015	0.015	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.039	0.024	22.120	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.781	-0.887	24.705	-0.218	-0.218	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.015	0.001	19.822	0.026	0.026	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.005	0.008	22.725	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.891	0.949	26.280	0.269	0.269	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.878	0.944	28.339	0.154	0.154	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.955	0.981	28.088	0.080	0.080	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.945	-0.988	27.640	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.014	-0.007	22.130	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.004	-0.030	26.107	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.028	0.003	21.139	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.883	-0.942	21.336	0.044	0.044	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.020	-0.003	21.830	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.027	0.025	18.639	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.708	-0.835	16.435	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.025	-0.008	18.216	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.013	0.009	19.692	0.005	0.005	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.005	0.011	15.253	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.042	-0.018	16.577	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.037	0.021	17.559	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.015	0.002	16.979	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.020	0.002	13.524	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.027	-0.005	16.185	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.020	-0.027	19.332	0.024	0.024	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.004	0.012	16.123	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.037	-0.018	15.313	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.012	-0.011	17.526	0.031	0.031	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.004	0.005	20.624	0.034	0.034	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.033	0.026	17.615	0.004	0.004	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.830	-0.908	18.587	-0.688	-0.688	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.041	-0.030	15.341	0.053	0.053	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.019	-0.007	19.717	0.029	0.029	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.044	0.005	21.876	0.067	0.067	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.858	-0.919	21.164	-0.746	-0.746	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.038	-0.045	20.775	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.025	0.018	21.989	0.035	0.035	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.003	-0.024	25.058	0.029	0.029	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.864	-0.934	28.038	-0.264	-0.264	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.033	-0.009	30.148	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.034	0.016	26.607	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.029	0.003	29.026	0.019	0.019	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.799	-0.903	26.805	-0.447	-0.447	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.030	-0.026	26.601	0.021	0.021	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.012	-0.022	28.307	0.026	0.026	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.832	-0.913	30.843	-0.314	-0.314	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.074	-0.026	28.140	0.013	0.013	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.800	0.890	30.527	0.303	0.303	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.985	-0.995	32.608	-0.222	-0.222	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.866	0.931	33.749	0.219	0.219	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.936	0.993	33.583	0.268	0.268	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.023	-0.027	30.790	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.026	0.012	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.008	-0.003	31.331	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.001	0.014	26.542	0.022	0.022	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.081	0.035	23.665	0.015	0.015	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.039	-0.004	24.299	0.017	0.017	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.885	0.953	28.194	0.401	0.401	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.750	0.879	22.906	0.621	0.621	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.040	0.002	24.127	0.004	0.004	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.790	-0.896	27.391	-0.181	-0.181	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.026	-0.020	29.739	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.108	-0.037	30.805	0.010	0.010	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.056	0.030	25.988	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.030	0.019	27.349	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.037	-0.022	28.989	0.003	0.003	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.029	-0.007	24.733	0.014	0.014	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.028	0.004	22.678	0.009	0.009	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.010	-0.009	26.417	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.767	0.880	29.114	0.126	0.126	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.023	0.008	22.428	0.017	0.017	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.025	0.003	22.040	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.011	0.007	25.920	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.906	-0.964	27.852	-0.234	-0.234	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.014	-0.016	28.853	0.004	0.004	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.046	0.014	26.891	0.009	0.009	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.040	-0.025	28.647	0.019	0.019	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.057	-0.025	31.703	0.012	0.012	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.709	0.848	24.039	0.216	0.216	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.021	0.013	26.482	0.020	0.020	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.075	0.029	26.631	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.076	0.018	21.260	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.034	-0.029	25.482	0.002	0.002	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.868	-0.942	28.744	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.006	-0.002	23.536	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.890	0.957	23.486	-0.122	-0.122	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.931	0.991	28.220	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.787	-0.868	28.736	-0.129	-0.129	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.954	0.968	30.815	0.093	0.093	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.004	-0.008	22.784	0.018	0.018	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.047	0.014	23.069	0.007	0.007	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.070	-0.054	26.701	0.032	0.032	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.904	0.978	29.000	0.148	0.148	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.024	-0.006	28.143	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.917	-0.945	24.623	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1278:YEX)