FMO DATABASE

FMODB ID: P7ZKX

Calculation Name: 3U9N-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-n-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

ligand 3-letter code: 09H

PDB ID: 3U9N

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	09H=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3763971.79844
FMO2-HF: Nuclear repulsion	3656067.654069
FMO2-HF: Total energy	-107904.144372
FMO2-MP2: Total energy	-108216.302631

3D Structure

Snapshot

Ligand structure

09H

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.
-410.961	-361.392	70.007	-37.877	-81.705	0.226

Interactive mode: IFIE and PIEDA for fragment #262(A:301:09H)

Summations of interaction energy for fragment #262(A:301:09H)

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.
-410.961	-361.392	70.007	-37.877	-81.705	-0.226

Interaction energy analysis for fragmet #262(A:301:09H)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.774 / q_NPA : 0.904

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	0.799	0.876	11.632	14.393	14.393	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.897	-0.980	14.982	-14.529	-14.529	0.000	0.000	0.000	0.000
3	A	11	LEU	0	0.018	0.026	11.289	-0.459	-0.459	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.043	0.007	11.220	0.342	0.342	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.024	-0.012	6.896	-0.979	-0.979	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.042	0.037	6.565	0.425	0.425	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.050	-0.016	2.919	-3.313	0.365	1.480	-1.046	-4.112	0.012
8	A	16	GLY	0	0.022	-0.001	2.555	-14.123	-11.766	1.450	-1.359	-2.449	-0.017
9	A	17	GLU	-1	-0.897	-0.949	3.347	-26.659	-26.442	0.042	0.091	-0.350	0.000
10	A	18	GLY	0	0.006	-0.004	5.332	-1.873	-1.873	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.002	0.000	6.183	2.770	2.770	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.006	0.016	2.519	-8.783	-6.377	9.194	-2.468	-9.133	-0.024
13	A	21	GLY	0	-0.043	-0.018	4.509	3.775	3.987	-0.001	-0.020	-0.192	0.000
14	A	22	GLU	-1	-0.850	-0.928	5.620	-27.148	-27.148	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.045	-0.014	2.776	-0.757	3.709	1.024	-1.239	-4.250	0.009
16	A	24	GLN	0	-0.038	-0.027	5.544	-0.624	-0.624	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.014	0.021	5.854	0.624	0.624	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.024	-0.026	7.493	1.418	1.418	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.081	0.032	10.099	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.031	-0.009	12.688	0.992	0.992	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.879	0.970	15.480	13.644	13.644	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.054	-0.027	18.435	0.523	0.523	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.029	-0.027	17.180	0.355	0.355	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.923	-0.966	16.074	-13.700	-13.700	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.941	-0.946	11.430	-15.356	-15.356	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.013	0.001	8.563	0.019	0.019	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.032	-0.024	6.680	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.036	0.018	2.949	-1.217	-1.269	3.628	-1.089	-2.487	0.004
29	A	37	VAL	0	-0.056	-0.034	5.004	1.827	2.151	0.000	-0.064	-0.261	0.000
30	A	38	LYS	1	0.951	0.999	2.489	20.577	23.232	1.496	-1.173	-2.978	0.016
31	A	39	ILE	0	-0.056	-0.046	5.678	2.668	2.668	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.051	-0.025	8.496	-1.495	-1.495	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.801	-0.897	9.856	-21.181	-21.181	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.033	0.016	11.612	1.503	1.503	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.911	0.942	14.307	14.131	14.131	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.866	0.901	16.228	13.386	13.386	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.072	0.062	11.488	0.301	0.301	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.049	-0.026	12.197	1.081	1.081	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.781	-0.884	5.707	-30.780	-30.780	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.057	-0.049	8.726	2.017	2.017	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.046	-0.006	5.318	1.937	1.937	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.839	-0.920	8.121	-15.585	-15.585	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.064	-0.044	8.064	-0.364	-0.364	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.099	0.037	7.690	0.293	0.293	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.945	0.979	8.862	12.996	12.996	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.929	0.955	10.780	16.230	16.230	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.764	-0.878	2.664	-26.860	-25.144	0.484	-0.785	-1.415	-0.013
48	A	56	ILE	0	-0.003	-0.002	7.487	0.334	0.334	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.152	-0.093	9.004	0.701	0.701	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.039	0.018	9.323	0.624	0.624	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.037	0.004	4.867	0.591	0.591	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.874	0.946	9.100	13.170	13.170	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.075	-0.023	12.419	0.453	0.453	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.054	-0.019	8.343	0.265	0.265	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.032	-0.019	11.731	-0.308	-0.308	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.063	0.034	11.714	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.941	-0.965	11.010	-15.553	-15.553	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.006	-0.006	10.999	0.223	0.223	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.060	-0.022	8.222	-1.545	-1.545	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.015	0.006	2.575	-2.078	-0.064	1.311	-0.956	-2.369	0.012
61	A	69	LYS	1	0.962	0.981	5.442	18.578	18.578	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.006	0.008	5.683	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.019	-0.001	6.965	0.261	0.261	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.030	-0.016	9.813	0.837	0.837	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.029	-0.006	9.772	-0.712	-0.712	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.934	0.965	11.393	13.515	13.515	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.952	0.981	12.871	11.992	11.992	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.879	-0.933	15.107	-12.708	-12.708	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.020	-0.004	16.853	-0.383	-0.383	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.111	-0.066	16.621	0.304	0.304	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.014	0.015	12.434	-0.184	-0.184	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.040	-0.022	9.497	0.401	0.401	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.062	0.035	9.464	-1.099	-1.099	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.015	-0.016	5.272	1.246	1.246	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.016	-0.006	6.300	-0.600	-0.600	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.019	-0.009	2.174	-1.897	-1.112	4.523	-1.414	-3.894	0.011
77	A	85	GLU	-1	-0.755	-0.862	4.072	-22.713	-22.056	0.002	-0.118	-0.541	0.000
78	A	86	TYR	0	0.022	0.000	2.476	-12.528	-8.171	3.862	-3.064	-5.156	-0.027
79	A	87	CYS	0	-0.041	-0.014	2.445	0.851	1.806	4.455	-1.271	-4.139	-0.001
80	A	88	SER	0	0.015	-0.012	2.677	-7.444	-5.509	1.303	-1.070	-2.168	-0.017
81	A	89	GLY	0	0.027	0.026	4.349	0.502	0.652	0.000	-0.031	-0.119	0.000
82	A	90	GLY	0	0.022	0.010	2.792	-1.058	0.313	1.389	-1.064	-1.697	0.004
83	A	91	GLU	-1	-0.811	-0.906	1.730	-138.356	-132.252	13.819	-10.425	-9.499	-0.140
84	A	92	LEU	0	0.013	-0.001	4.764	5.461	5.598	-0.001	-0.006	-0.130	0.000
85	A	93	PHE	0	-0.037	-0.026	6.559	4.446	4.446	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.864	-0.931	4.420	-40.525	-40.347	-0.001	-0.012	-0.165	0.000
87	A	95	ARG	1	0.717	0.849	7.623	29.169	29.169	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.076	-0.031	10.531	2.494	2.494	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.895	-0.941	12.804	-17.080	-17.080	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.011	-0.019	13.779	0.754	0.754	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.933	-0.968	16.652	-13.477	-13.477	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.046	-0.013	18.666	0.999	0.999	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.024	-0.010	16.890	0.408	0.408	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.037	-0.012	13.354	-0.711	-0.711	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.025	0.013	17.658	0.770	0.770	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.803	-0.918	19.760	-13.101	-13.101	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.022	0.002	21.457	-0.320	-0.320	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.870	-0.923	16.557	-16.662	-16.662	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.024	0.000	16.693	-0.881	-0.881	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.089	-0.068	17.397	-0.599	-0.599	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.894	0.959	14.376	17.797	17.797	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.022	0.000	12.811	-0.408	-0.408	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.018	-0.003	14.445	-0.367	-0.367	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.061	-0.036	16.408	0.053	0.053	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.007	0.011	14.282	-0.853	-0.853	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.021	0.016	11.075	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.023	-0.016	13.790	0.661	0.661	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.031	-0.001	16.738	0.562	0.562	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.059	0.025	13.459	0.480	0.480	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.004	-0.011	13.706	0.370	0.370	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.034	-0.020	15.458	0.870	0.870	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.007	0.015	13.293	0.863	0.863	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.001	0.000	11.379	0.615	0.615	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.025	-0.034	15.487	1.198	1.198	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.001	0.010	18.817	0.749	0.749	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.068	-0.024	14.518	0.632	0.632	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.047	-0.021	18.441	0.170	0.170	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.017	-0.015	12.166	0.048	0.048	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.030	-0.026	14.676	-0.119	-0.119	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.015	-0.017	6.403	2.919	2.919	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.792	0.859	10.369	17.407	17.407	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.809	-0.898	7.846	-32.977	-32.977	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.002	0.010	7.821	-4.231	-4.231	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.909	0.942	5.729	43.982	43.982	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.022	0.012	6.814	-3.253	-3.253	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.800	-0.902	3.420	-44.878	-44.402	0.004	-0.099	-0.381	0.000
127	A	135	ASN	0	-0.056	-0.028	2.284	-44.435	-40.967	3.630	-3.187	-3.910	-0.041
128	A	136	LEU	0	-0.068	-0.009	3.526	8.568	8.757	-0.002	0.119	-0.306	0.000
129	A	137	LEU	0	0.028	0.002	2.058	-5.564	-5.486	10.069	-2.114	-8.034	-0.002
130	A	138	LEU	0	-0.008	0.011	5.916	5.454	5.454	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.788	-0.872	5.844	-22.299	-22.299	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.854	-0.935	7.585	-19.371	-19.371	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.871	0.938	9.553	15.872	15.872	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.797	-0.888	10.366	-21.207	-21.207	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.173	-0.094	11.015	1.034	1.034	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.038	0.015	9.310	-1.531	-1.531	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.762	0.860	6.508	23.515	23.515	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.025	-0.004	7.036	-4.035	-4.035	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.019	-0.024	2.449	-5.780	-3.100	1.870	-1.315	-3.235	-0.004
140	A	148	ASP	-1	-0.810	-0.901	2.534	-57.015	-50.951	4.940	-3.490	-7.514	-0.010
141	A	149	PHE	0	0.010	-0.017	3.832	0.231	0.113	0.038	0.804	-0.724	0.002
142	A	150	GLY	0	0.018	0.016	4.546	2.412	2.522	-0.001	-0.012	-0.097	0.000
143	A	151	LEU	0	0.007	0.008	5.574	2.515	2.515	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.019	0.058	8.466	1.708	1.708	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.079	-0.058	10.370	1.074	1.074	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.005	0.016	13.592	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.021	-0.016	16.624	0.221	0.221	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.888	0.951	19.507	12.478	12.478	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.008	-0.001	20.481	-0.227	-0.227	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.002	-0.002	23.021	0.220	0.220	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.005	-0.005	25.523	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.956	0.991	26.114	9.205	9.205	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.860	-0.924	23.632	-11.663	-11.663	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.866	0.926	20.843	11.596	11.596	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.000	0.019	22.639	-0.405	-0.405	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.038	-0.014	17.166	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.039	0.007	20.264	0.049	0.049	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.883	0.954	12.046	18.364	18.364	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.017	0.022	17.713	-0.387	-0.387	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.063	-0.049	12.282	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.070	0.059	11.635	0.839	0.839	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.006	-0.006	10.078	-1.133	-1.133	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.003	-0.006	12.543	0.551	0.551	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.078	0.045	13.626	0.746	0.746	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.039	-0.004	10.672	0.784	0.784	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.069	-0.019	14.675	0.461	0.461	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.033	0.011	16.763	0.649	0.649	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.050	0.028	19.964	0.024	0.024	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.785	-0.894	22.472	-13.149	-13.149	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.040	0.002	17.219	0.423	0.423	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.021	0.008	20.668	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.930	0.969	23.622	11.009	11.009	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.836	0.926	25.879	11.283	11.283	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.978	0.994	25.231	9.649	9.649	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.957	-0.994	24.410	-10.659	-10.659	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.016	-0.007	19.032	0.327	0.327	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.019	-0.029	22.819	0.056	0.056	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.030	0.001	18.304	-0.363	-0.363	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.881	-0.948	18.876	-13.207	-13.207	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.002	-0.004	19.540	-0.573	-0.573	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.036	0.026	16.285	-0.253	-0.253	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.693	-0.820	14.045	-20.007	-20.007	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.024	-0.008	15.912	-0.775	-0.775	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.019	0.003	17.619	0.376	0.376	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.009	0.009	13.178	-0.539	-0.539	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.033	-0.009	14.079	-1.191	-1.191	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.031	0.017	15.101	0.003	0.003	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.031	-0.006	14.802	0.283	0.283	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.030	0.009	11.040	-0.459	-0.459	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.044	-0.014	13.749	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.016	-0.029	16.776	0.814	0.814	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.005	0.010	13.957	0.462	0.462	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.031	-0.012	13.593	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.019	-0.017	15.961	0.691	0.691	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.000	0.014	19.061	0.773	0.773	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.060	0.041	16.658	0.393	0.393	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.875	-0.939	17.346	-15.101	-15.101	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.027	-0.019	13.173	0.100	0.100	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.003	0.005	17.479	0.689	0.689	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.036	0.000	19.562	1.198	1.198	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.857	-0.918	18.661	-17.026	-17.026	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.039	-0.018	18.404	-0.237	-0.237	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.022	0.021	19.718	0.758	0.758	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.017	-0.064	22.815	0.332	0.332	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.891	-0.963	25.559	-10.930	-10.930	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.043	-0.026	27.868	0.179	0.179	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.046	0.011	24.119	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.031	0.007	26.600	0.261	0.261	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.800	-0.904	24.293	-12.503	-12.503	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.027	-0.014	24.408	0.168	0.168	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.035	-0.032	25.992	0.358	0.358	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.808	-0.914	28.691	-10.384	-10.384	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.075	-0.028	25.847	0.268	0.268	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.901	0.962	28.263	11.360	11.360	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.988	-0.997	30.431	-9.208	-9.208	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.867	0.932	31.496	10.189	10.189	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.930	0.997	31.424	9.900	9.900	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.029	-0.036	29.034	-0.200	-0.200	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.007	0.010	30.533	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.014	-0.013	29.030	0.108	0.108	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.003	0.023	24.999	0.031	0.031	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.076	0.023	21.515	0.273	0.273	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.001	-0.023	22.274	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.890	0.961	26.300	11.206	11.206	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.757	0.877	22.042	15.216	15.216	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.034	0.003	22.011	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.775	-0.895	25.614	-10.340	-10.340	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.040	-0.033	27.604	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.075	-0.034	28.440	0.060	0.060	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.038	0.023	23.599	0.037	0.037	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.031	0.020	24.697	-0.261	-0.261	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.010	-0.009	26.487	0.067	0.067	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.056	-0.016	22.215	0.163	0.163	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.035	0.003	20.195	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.016	-0.006	23.973	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.786	0.900	26.673	11.188	11.188	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.010	0.000	20.132	0.087	0.087	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.019	0.012	19.938	-0.150	-0.150	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.004	0.004	23.773	0.500	0.500	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.899	-0.964	25.812	-11.204	-11.204	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.002	-0.010	26.716	-0.323	-0.323	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.046	0.010	24.655	0.147	0.147	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.076	-0.034	26.402	0.022	0.022	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.037	-0.022	29.453	0.216	0.216	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.707	0.855	21.789	13.446	13.446	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.008	0.018	24.243	0.201	0.201	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.052	0.021	24.499	-0.531	-0.531	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.097	0.026	19.108	0.157	0.157	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.038	-0.029	23.198	0.060	0.060	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.845	-0.944	26.461	-9.954	-9.954	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.012	0.005	21.026	0.164	0.164	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.951	0.977	22.445	12.765	12.765	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.879	0.974	25.449	10.080	10.080	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.799	-0.890	25.969	-11.260	-11.260	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.959	0.975	28.077	9.357	9.357	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.001	-0.005	20.290	0.125	0.125	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.036	0.013	20.445	-0.435	-0.435	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.075	-0.059	24.830	-0.205	-0.205	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.899	0.971	27.189	11.084	11.084	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.028	0.002	26.969	-0.362	-0.362	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.906	-0.945	24.399	-11.652	-11.652	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:09H)