FMO DATABASE

FMODB ID: PG71P

Calculation Name: 2HXL-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1h-indol-2-yl)-1h-indazole-6-carbonitrile

ligand 3-letter code: 422

PDB ID: 2HXL

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	422=2
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3752149.411568
FMO2-HF: Nuclear repulsion	3644643.69189
FMO2-HF: Total energy	-107505.719678
FMO2-MP2: Total energy	-107817.804261

3D Structure

Snapshot

Ligand structure

422

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.
-534.185	-488.626	42.777	-27.481	-60.856	0.084

Interactive mode: IFIE and PIEDA for fragment #262(A:324:422)

Summations of interaction energy for fragment #262(A:324:422)

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.
-534.185	-488.626	42.777	-27.481	-60.856	-0.084

Interaction energy analysis for fragmet #262(A:324:422)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.917 / q_NPA : 1.957

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	0.785	0.872	11.319	35.868	35.868	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.833	-0.894	13.817	-34.516	-34.516	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.004	-0.014	10.098	-1.284	-1.284	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.002	0.016	6.933	-0.388	-0.388	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.002	-0.008	2.806	-31.434	-28.182	0.421	-1.541	-2.131	-0.017
6	A	14	THR	0	0.069	0.038	3.395	6.418	7.137	0.011	-0.169	-0.562	-0.001
7	A	15	LEU	0	-0.104	-0.060	2.138	-51.199	-42.857	11.371	-6.845	-12.868	-0.031
8	A	16	GLY	0	0.047	0.019	2.726	-20.081	-16.770	0.868	-1.598	-2.581	-0.018
9	A	17	GLU	-1	-0.950	-0.965	5.009	-57.801	-57.586	-0.001	-0.012	-0.202	0.000
10	A	18	GLY	0	0.043	0.015	7.559	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.005	0.003	8.392	1.709	1.709	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.020	-0.029	5.606	0.229	0.336	-0.001	-0.002	-0.103	0.000
13	A	21	GLY	0	-0.057	-0.040	9.378	2.198	2.198	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.878	-0.912	7.207	-58.687	-58.687	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.001	0.011	2.536	2.476	5.242	2.151	-1.278	-3.639	0.016
16	A	24	GLN	0	-0.026	-0.015	5.813	-12.608	-12.608	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.007	0.007	5.600	4.344	4.344	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.014	-0.012	7.655	1.828	1.828	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.042	0.020	9.830	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.090	-0.033	12.434	2.813	2.813	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.018	0.992	14.848	26.624	26.624	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.047	-0.022	18.396	0.668	0.668	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.030	-0.007	15.445	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.912	-0.945	14.682	-34.052	-34.052	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.979	-0.977	10.575	-35.475	-35.475	0.000	0.000	0.000	0.000
26	A	34	ALA	0	-0.006	-0.006	7.605	-0.688	-0.688	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.017	-0.012	5.908	1.077	1.077	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.012	0.010	2.868	-4.189	-2.274	1.219	-0.868	-2.266	0.007
29	A	37	VAL	0	-0.033	-0.021	4.758	4.205	4.454	-0.001	-0.019	-0.229	0.000
30	A	38	LYS	1	0.869	0.942	2.905	23.870	25.557	0.430	-0.668	-1.449	0.009
31	A	39	ILE	0	0.001	-0.005	6.263	4.070	4.070	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.006	0.005	7.609	-1.421	-1.421	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.861	-0.945	10.322	-27.702	-27.702	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.014	0.015	14.022	1.076	1.076	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.882	0.951	15.302	23.553	23.553	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.896	0.939	12.715	35.951	35.951	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.032	0.009	15.760	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.010	-0.012	14.171	0.345	0.345	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.827	-0.914	10.725	-29.748	-29.748	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.028	0.000	12.608	1.219	1.219	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.003	-0.022	13.997	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.972	-0.988	16.151	-20.179	-20.179	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.031	-0.009	9.353	0.667	0.667	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.074	0.038	8.501	0.354	0.354	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.895	0.938	10.896	21.509	21.509	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.925	0.965	12.670	21.672	21.672	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.794	-0.884	4.713	-26.117	-25.989	-0.001	-0.005	-0.123	0.000
48	A	56	ILE	0	-0.021	-0.004	8.902	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.112	-0.054	10.399	0.227	0.227	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.051	0.016	10.220	0.400	0.400	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.019	0.002	5.551	-1.222	-1.222	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.866	0.947	9.693	22.625	22.625	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.069	-0.022	13.006	0.599	0.599	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.029	0.001	9.267	0.491	0.491	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.040	-0.043	12.274	-1.554	-1.554	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.043	0.019	12.138	0.280	0.280	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.911	-0.949	11.576	-26.948	-26.948	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.017	-0.010	11.242	-0.340	-0.340	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.046	-0.017	8.710	-0.268	-0.268	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.016	0.003	2.536	-1.247	-0.171	0.317	-0.294	-1.100	-0.001
61	A	69	LYS	1	0.929	0.971	5.889	33.709	33.709	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.023	0.008	6.059	-2.281	-2.281	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.006	-0.003	6.613	0.866	0.866	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.004	0.005	9.818	1.778	1.778	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.030	-0.020	10.275	-0.391	-0.391	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.918	0.964	12.364	29.185	29.185	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.889	0.933	14.425	21.589	21.589	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.854	-0.932	16.640	-27.546	-27.546	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.023	0.025	18.478	-0.566	-0.566	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.035	-0.033	18.484	0.605	0.605	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.028	0.017	13.788	-0.403	-0.403	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.033	-0.004	10.854	0.382	0.382	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.038	0.028	10.337	-1.981	-1.981	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.005	-0.020	5.773	1.774	1.774	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.028	-0.005	6.856	-2.375	-2.375	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.017	-0.005	2.609	1.475	2.998	1.286	-0.595	-2.214	0.004
77	A	85	GLU	-1	-0.744	-0.883	4.232	-42.990	-42.369	-0.001	-0.248	-0.372	-0.001
78	A	86	TYR	0	-0.015	0.001	1.878	-27.072	-21.721	8.366	-5.676	-8.041	-0.034
79	A	87	CYS	0	-0.033	-0.009	2.241	-0.346	1.569	4.339	-1.991	-4.263	0.020
80	A	88	SER	0	0.008	-0.022	2.203	-20.251	-17.143	3.272	-2.757	-3.622	-0.037
81	A	89	GLY	0	0.035	0.023	2.854	-8.994	-6.821	0.339	-1.123	-1.390	-0.014
82	A	90	GLY	0	-0.018	0.001	2.747	-4.118	-1.865	3.576	-2.260	-3.569	0.002
83	A	91	GLU	-1	-0.902	-0.970	3.568	-65.951	-66.714	0.209	2.347	-1.793	0.002
84	A	92	LEU	0	0.001	-0.008	6.188	0.540	0.540	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.043	-0.030	7.604	3.611	3.611	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.883	-0.943	3.913	-81.544	-81.128	0.001	-0.110	-0.306	-0.001
87	A	95	ARG	1	0.813	0.914	7.382	46.462	46.462	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.041	-0.004	10.274	3.954	3.954	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.903	-0.949	12.537	-39.704	-39.704	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.025	-0.025	13.119	2.228	2.228	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.957	-0.989	16.074	-24.740	-24.740	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.061	-0.022	18.119	1.580	1.580	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.013	-0.003	17.034	1.167	1.167	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.002	0.010	13.961	-1.640	-1.640	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.007	-0.003	17.508	1.750	1.750	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.797	-0.905	19.938	-22.293	-22.293	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.012	-0.007	21.888	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.870	-0.928	16.570	-30.614	-30.614	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.038	0.005	17.763	-0.818	-0.818	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.088	-0.059	19.081	-0.355	-0.355	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.891	0.958	14.038	32.201	32.201	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.011	-0.013	12.506	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.022	0.003	16.381	0.191	0.191	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.057	-0.036	19.113	0.025	0.025	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.007	0.005	14.363	-0.974	-0.974	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.038	0.022	13.845	0.121	0.121	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.034	-0.025	15.738	1.143	1.143	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.021	0.006	16.773	0.861	0.861	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.046	0.017	13.801	0.560	0.560	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.007	-0.007	14.695	0.619	0.619	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.020	-0.006	16.129	1.004	1.004	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.006	0.015	13.702	0.669	0.669	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.003	-0.010	11.262	0.725	0.725	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.024	-0.031	15.583	1.201	1.201	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.003	0.000	18.695	0.873	0.873	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.072	-0.021	16.104	0.780	0.780	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.030	-0.014	18.814	0.194	0.194	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.045	-0.013	11.879	0.217	0.217	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.033	-0.048	15.200	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.036	-0.013	7.138	1.346	1.346	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.792	0.866	11.357	22.661	22.661	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.801	-0.886	9.965	-31.731	-31.731	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.017	0.017	10.721	-1.980	-1.980	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.898	0.941	9.319	38.884	38.884	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.005	0.005	10.420	-0.870	-0.870	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.816	-0.910	7.595	-44.393	-44.393	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.070	-0.019	5.895	-5.887	-5.887	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.073	-0.030	6.983	3.185	3.185	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.023	0.007	2.806	-6.293	-3.942	3.926	-1.002	-5.275	0.002
130	A	138	LEU	0	-0.007	0.009	5.811	5.696	5.696	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.816	-0.900	5.429	-45.971	-45.971	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.915	-0.974	7.206	-42.777	-42.777	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.867	0.947	8.627	32.552	32.552	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.827	-0.922	9.807	-40.427	-40.427	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.124	-0.064	10.731	2.500	2.500	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.044	0.021	9.743	-2.407	-2.407	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.795	0.895	6.797	40.888	40.888	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.006	0.004	7.935	-2.383	-2.383	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.030	-0.016	3.370	-1.789	-0.717	0.161	-0.290	-0.943	0.002
140	A	148	ASP	-1	-0.766	-0.875	3.030	-32.823	-31.148	0.470	-0.647	-1.498	0.006
141	A	149	PHE	0	0.005	-0.016	3.756	-1.554	-1.457	0.049	0.170	-0.317	0.001
142	A	150	GLY	0	0.019	0.011	6.153	0.791	0.791	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.000	0.002	7.821	0.986	0.986	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.033	0.057	9.827	0.973	0.973	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.096	-0.073	11.540	0.775	0.775	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.016	0.023	14.883	-0.121	-0.121	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.023	-0.018	17.672	0.421	0.421	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.909	0.976	20.423	18.708	18.708	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.034	0.013	21.604	-0.399	-0.399	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.000	0.000	23.946	0.203	0.203	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.027	-0.018	26.219	0.076	0.076	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.949	0.980	26.983	14.377	14.377	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.856	-0.918	24.438	-17.290	-17.290	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.842	0.932	19.290	18.846	18.846	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.021	0.018	23.561	-0.494	-0.494	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.070	-0.037	18.787	-0.121	-0.121	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.027	-0.001	22.423	0.168	0.168	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.902	0.965	16.288	22.325	22.325	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.045	0.020	20.048	-0.193	-0.193	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.089	-0.050	14.751	-0.301	-0.301	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.092	0.061	14.058	0.639	0.639	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.006	-0.014	13.127	-0.829	-0.829	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.006	-0.008	15.754	0.313	0.313	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.054	0.030	17.344	0.806	0.806	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.047	0.000	14.762	0.613	0.613	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.046	-0.009	18.139	0.629	0.629	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.049	0.017	19.737	0.409	0.409	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.025	0.012	22.659	0.191	0.191	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.773	-0.893	24.379	-18.715	-18.715	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.051	0.004	20.359	0.452	0.452	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.033	0.004	23.283	0.146	0.146	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.902	0.966	26.083	17.831	17.831	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.883	0.937	27.952	16.368	16.368	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.947	0.986	27.422	14.711	14.711	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.927	-0.976	26.458	-15.786	-15.786	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.003	-0.007	20.905	0.167	0.167	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.017	-0.021	24.259	0.057	0.057	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.020	-0.003	19.099	-0.363	-0.363	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.870	-0.946	20.016	-19.186	-19.186	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.016	0.002	20.825	-0.611	-0.611	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.022	0.019	18.190	-0.349	-0.349	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.693	-0.821	15.373	-24.849	-24.849	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.031	-0.005	17.760	-0.798	-0.798	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.009	-0.001	20.637	0.105	0.105	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.001	-0.005	16.172	-0.578	-0.578	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.017	-0.004	17.206	-1.330	-1.330	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.016	0.009	18.361	-0.366	-0.366	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.058	0.012	18.084	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.056	0.014	14.730	-0.796	-0.796	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.038	-0.020	17.562	-0.722	-0.722	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.019	-0.015	20.458	0.439	0.439	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.007	0.007	16.298	0.139	0.139	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.029	-0.013	15.437	-0.958	-0.958	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.015	-0.013	17.362	0.096	0.096	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.009	0.011	20.230	0.799	0.799	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.044	0.029	16.904	0.198	0.198	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.877	-0.939	17.859	-25.068	-25.068	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.023	-0.016	17.290	0.499	0.499	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.014	-0.005	20.543	0.554	0.554	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.039	0.000	23.386	1.248	1.248	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.838	-0.907	22.612	-25.000	-25.000	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.067	-0.058	22.116	-0.989	-0.989	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.024	0.016	23.139	0.706	0.706	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.033	-0.030	26.192	0.741	0.741	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.882	-0.968	29.294	-16.661	-16.661	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.075	-0.031	30.590	0.040	0.040	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.009	0.015	27.806	-0.252	-0.252	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.068	0.028	30.506	0.312	0.312	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.862	-0.926	27.273	-20.120	-20.120	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.047	-0.032	27.943	0.117	0.117	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.044	-0.032	29.988	0.398	0.398	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.796	-0.911	32.642	-16.956	-16.956	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.086	-0.040	29.428	0.256	0.256	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.874	0.956	31.691	17.166	17.166	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.964	-0.977	34.170	-14.936	-14.936	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.860	0.931	35.392	16.413	16.413	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.927	0.990	34.717	15.961	15.961	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.027	-0.027	32.081	-0.296	-0.296	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.030	0.016	32.156	-0.319	-0.319	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.016	-0.020	31.182	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.089	-0.079	25.168	0.538	0.538	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.126	0.078	24.465	-0.085	-0.085	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.024	-0.002	25.769	-0.136	-0.136	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.862	0.965	28.209	19.686	19.686	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.817	0.917	22.360	25.392	25.392	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.025	0.009	24.420	-0.304	-0.304	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.744	-0.869	26.589	-19.087	-19.087	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.034	-0.041	29.619	0.029	0.029	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.092	-0.037	30.529	0.288	0.288	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.090	0.049	26.089	0.332	0.332	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.030	0.010	28.111	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.054	-0.022	29.547	0.307	0.307	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.020	0.002	25.506	0.419	0.419	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.057	0.016	24.099	0.202	0.202	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.064	-0.040	27.709	0.385	0.385	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.784	0.898	29.727	18.059	18.059	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.017	0.014	23.207	0.257	0.257	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.008	0.003	23.428	0.032	0.032	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.006	0.019	27.046	0.509	0.509	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.898	-0.976	28.426	-16.652	-16.652	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.009	-0.004	29.182	-0.252	-0.252	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.037	0.007	26.514	0.032	0.032	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.045	-0.029	28.180	0.027	0.027	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.055	-0.024	30.895	0.235	0.235	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.702	0.858	23.883	19.226	19.226	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.015	0.013	26.465	0.213	0.213	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.065	0.027	25.851	-0.580	-0.580	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.111	0.037	20.216	0.107	0.107	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.043	-0.032	24.505	0.019	0.019	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.853	-0.947	27.436	-16.222	-16.222	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.006	0.014	23.539	0.156	0.156	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.907	0.963	25.753	17.729	17.729	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.876	0.951	27.146	16.542	16.542	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.791	-0.882	28.964	-18.335	-18.335	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.959	0.970	30.656	16.828	16.828	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.012	-0.008	22.957	0.279	0.279	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.038	0.024	22.751	-0.742	-0.742	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.066	-0.043	26.746	-0.514	-0.514	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.912	0.971	29.066	18.897	18.897	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.039	-0.017	28.150	-0.549	-0.549	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.902	-0.938	25.047	-21.699	-21.699	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:324:422)