FMO DATABASE

FMODB ID: P25RX

Calculation Name: 2HOG-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: (5-{3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-1h-indazol-6-yl}-2h-1,2,3-triazol-4-yl)methanol

ligand 3-letter code: 710

PDB ID: 2HOG

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	710=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3748278.916077
FMO2-HF: Nuclear repulsion	3640606.164139
FMO2-HF: Total energy	-107672.751938
FMO2-MP2: Total energy	-107985.453666

3D Structure

Snapshot

Ligand structure

710

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.
-280.595	-275.759	109.084	-37.126	-76.795	0.019

Interactive mode: IFIE and PIEDA for fragment #262(A:324:710)

Summations of interaction energy for fragment #262(A:324:710)

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.
-280.595	-275.759	109.084	-37.126	-76.795	-0.019

Interaction energy analysis for fragmet #262(A:324:710)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.998

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	0.767	0.863	11.014	17.224	17.224	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.817	-0.895	13.576	-16.513	-16.513	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.029	-0.022	10.170	-1.027	-1.027	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.004	0.004	6.932	0.465	0.465	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.031	0.011	2.333	-4.073	-2.785	2.341	-1.020	-2.609	-0.011
6	A	14	THR	0	0.039	0.033	4.435	1.104	1.364	-0.001	-0.041	-0.219	0.000
7	A	15	LEU	0	-0.134	-0.076	2.385	-16.879	-10.142	5.305	-2.982	-9.060	0.007
8	A	16	GLY	0	0.042	0.018	2.933	-13.376	-10.714	0.294	-1.168	-1.787	-0.013
9	A	17	GLU	-1	-0.934	-0.958	5.453	-23.673	-23.673	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.040	0.009	7.857	-0.660	-0.660	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.013	0.011	9.351	0.785	0.785	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.043	-0.025	6.297	1.323	1.323	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.025	-0.001	7.734	0.648	0.648	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.881	-0.935	7.681	-25.671	-25.671	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.034	-0.020	2.813	-0.364	2.640	1.278	-0.973	-3.310	0.012
16	A	24	GLN	0	0.029	0.018	6.045	-5.252	-5.252	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.003	0.011	5.539	1.899	1.899	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.032	-0.022	7.269	1.355	1.355	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.064	0.028	9.812	-0.345	-0.345	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.075	-0.024	12.478	1.677	1.677	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.997	0.986	14.846	13.045	13.045	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.053	-0.025	18.420	0.396	0.396	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.046	0.001	15.499	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.918	-0.945	14.976	-17.061	-17.061	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.983	-0.980	11.813	-17.608	-17.608	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.005	-0.003	7.752	-0.111	-0.111	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.047	-0.025	5.957	0.292	0.292	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.019	0.012	2.879	-2.560	-0.617	0.988	-0.790	-2.141	0.006
29	A	37	VAL	0	-0.032	-0.023	4.745	0.909	1.179	-0.001	-0.018	-0.251	0.000
30	A	38	LYS	1	0.900	0.964	1.549	27.267	13.214	25.137	-5.886	-5.197	0.018
31	A	39	ILE	0	0.011	0.007	6.158	1.428	1.428	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.004	0.002	6.834	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.818	-0.932	9.348	-13.823	-13.823	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.041	-0.024	11.702	0.943	0.943	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.819	0.895	13.198	12.044	12.044	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.910	0.935	15.753	11.118	11.118	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.038	-0.009	17.692	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.012	0.014	14.498	0.043	0.043	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.867	-0.917	14.204	-14.124	-14.124	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.047	-0.005	11.354	0.140	0.140	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.032	0.033	11.199	0.764	0.764	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-1.046	-1.028	13.406	-11.024	-11.024	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.039	-0.006	8.934	0.057	0.057	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.098	0.047	6.823	0.411	0.411	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.917	0.956	9.605	11.260	11.260	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.932	0.954	11.558	11.349	11.349	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.786	-0.887	3.772	-15.556	-14.743	0.014	-0.371	-0.456	-0.002
48	A	56	ILE	0	-0.039	-0.013	7.092	-0.387	-0.387	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.092	-0.050	8.887	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.049	0.016	7.169	0.170	0.170	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.026	-0.004	3.498	-3.624	-2.965	0.006	-0.296	-0.370	-0.002
52	A	60	LYS	1	0.835	0.929	6.502	12.298	12.298	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.067	-0.007	9.842	0.458	0.458	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.041	-0.005	5.317	0.437	0.437	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.041	-0.042	9.147	-1.086	-1.086	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.039	0.023	9.957	0.245	0.245	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.904	-0.949	10.176	-14.859	-14.859	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.014	-0.020	10.623	-0.156	-0.156	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.050	-0.017	5.756	0.188	0.188	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.024	0.002	2.187	-3.376	-1.568	2.368	-1.125	-3.051	0.002
61	A	69	LYS	1	0.913	0.961	4.545	17.820	17.971	-0.001	-0.009	-0.142	0.000
62	A	70	PHE	0	0.016	0.005	5.116	-2.323	-2.137	-0.001	-0.009	-0.176	0.000
63	A	71	TYR	0	-0.001	-0.007	6.409	1.031	1.031	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.001	0.003	8.561	1.369	1.369	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.044	-0.024	9.116	-0.416	-0.416	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.955	0.983	11.273	13.801	13.801	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.904	0.947	14.168	10.564	10.564	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.876	-0.942	15.887	-13.570	-13.570	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.037	0.027	18.134	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.071	-0.056	17.011	0.285	0.285	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.109	0.065	13.146	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.027	-0.007	10.356	0.126	0.126	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.046	0.035	10.281	-0.955	-0.955	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.036	-0.035	5.221	0.782	0.910	-0.001	-0.003	-0.124	0.000
75	A	83	PHE	0	-0.020	0.002	6.998	-1.028	-1.028	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.015	-0.011	2.167	-1.251	0.212	4.276	-1.280	-4.459	-0.001
77	A	85	GLU	-1	-0.730	-0.865	4.164	-23.923	-23.224	0.000	-0.327	-0.371	-0.001
78	A	86	TYR	0	0.001	0.010	1.816	-24.083	-20.721	11.524	-6.138	-8.748	-0.032
79	A	87	CYS	0	-0.018	-0.004	2.096	-3.099	-3.048	7.080	-2.336	-4.795	0.020
80	A	88	SER	0	0.028	-0.008	1.877	-16.350	-18.380	11.820	-4.593	-5.197	-0.053
81	A	89	GLY	0	0.014	0.019	2.926	-5.210	-3.697	0.347	-0.638	-1.222	-0.010
82	A	90	GLY	0	0.002	-0.006	2.766	-3.018	-0.794	3.652	-2.262	-3.614	0.002
83	A	91	GLU	-1	-0.890	-0.963	3.514	-34.705	-35.929	0.241	2.670	-1.687	0.001
84	A	92	LEU	0	-0.007	-0.009	6.272	0.314	0.314	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.044	-0.029	8.204	2.248	2.248	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.875	-0.934	4.596	-44.278	-44.020	-0.001	-0.011	-0.247	0.000
87	A	95	ARG	1	0.729	0.861	6.932	30.452	30.452	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.075	-0.026	10.394	2.285	2.285	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.887	-0.938	12.876	-20.577	-20.577	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.003	-0.010	13.746	1.245	1.245	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.967	-0.996	16.802	-12.542	-12.542	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.063	-0.027	18.450	0.801	0.801	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.025	-0.009	17.349	0.581	0.581	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.031	-0.006	14.127	-1.001	-1.001	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.004	0.003	17.224	0.926	0.926	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.798	-0.903	19.963	-11.626	-11.626	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.009	-0.002	21.915	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.856	-0.919	16.722	-16.427	-16.427	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.034	0.003	17.766	-0.464	-0.464	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.088	-0.061	19.115	-0.239	-0.239	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.904	0.963	13.804	17.604	17.604	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.018	-0.007	12.420	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.022	0.000	15.904	0.149	0.149	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.066	-0.043	17.771	0.051	0.051	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.036	0.028	14.005	-0.614	-0.614	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.036	0.022	12.262	0.136	0.136	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.034	-0.024	13.888	0.712	0.712	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.056	-0.012	15.319	0.520	0.520	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.064	0.026	11.522	0.294	0.294	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.008	-0.004	12.089	0.350	0.350	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.037	-0.019	13.499	0.538	0.538	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.001	0.015	10.200	0.313	0.313	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.005	0.001	8.289	0.363	0.363	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.027	-0.033	12.340	0.588	0.588	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.001	0.008	15.696	0.471	0.471	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.069	-0.027	11.186	0.401	0.401	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.038	-0.015	15.433	0.080	0.080	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.016	-0.015	9.580	0.125	0.125	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.052	-0.042	12.927	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.020	-0.011	6.023	0.085	0.085	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.794	0.864	10.274	11.645	11.645	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.814	-0.901	9.377	-16.292	-16.292	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.013	0.016	10.532	-0.959	-0.959	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.910	0.944	9.582	19.964	19.964	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.011	0.008	10.419	-0.388	-0.388	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.808	-0.907	7.645	-23.294	-23.294	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.080	-0.028	5.947	-3.450	-3.450	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.077	-0.031	6.888	2.503	2.503	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.021	0.006	2.790	-5.355	-2.904	3.906	-0.986	-5.371	0.003
130	A	138	LEU	0	0.003	0.015	5.687	3.479	3.479	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.810	-0.883	5.223	-26.168	-26.168	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.791	-0.910	7.010	-23.581	-23.581	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.756	0.875	8.447	20.166	20.166	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.789	-0.883	9.617	-22.825	-22.825	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.137	-0.070	10.523	2.277	2.277	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.024	0.012	9.539	-1.632	-1.632	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.787	0.883	6.629	22.691	22.691	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.011	0.002	6.163	-1.128	-1.128	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.009	-0.017	1.971	-1.739	-0.598	4.180	-1.821	-3.500	0.009
140	A	148	ASP	-1	-0.814	-0.910	1.706	-23.854	-33.684	24.052	-7.520	-6.701	0.021
141	A	149	PHE	0	-0.001	-0.025	2.648	-3.206	-4.304	0.281	2.807	-1.990	0.005
142	A	150	GLY	0	0.028	0.020	4.957	-0.306	-0.306	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.000	0.004	6.261	0.501	0.501	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.045	0.063	8.178	0.498	0.498	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.100	-0.067	10.044	0.288	0.288	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.009	0.020	13.043	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.033	-0.019	15.298	0.218	0.218	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.905	0.971	17.825	9.805	9.805	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.038	0.015	18.575	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.001	0.003	20.914	0.107	0.107	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.027	-0.020	22.947	0.043	0.043	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.951	0.981	24.046	7.433	7.433	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.849	-0.913	21.954	-8.956	-8.956	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.846	0.931	17.594	9.735	9.735	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.034	0.022	21.553	-0.258	-0.258	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.082	-0.043	18.198	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.039	0.006	21.417	0.042	0.042	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.867	0.930	14.592	11.491	11.491	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.031	0.022	18.891	-0.134	-0.134	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.078	-0.032	13.633	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.112	0.066	13.132	0.344	0.344	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.009	-0.001	12.626	-0.460	-0.460	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.006	-0.006	15.260	0.093	0.093	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.065	0.039	17.486	0.416	0.416	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.047	0.004	14.885	0.295	0.295	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.064	-0.012	18.290	0.290	0.290	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.054	0.018	19.250	0.203	0.203	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.041	0.018	22.127	0.101	0.101	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.783	-0.900	23.302	-9.574	-9.574	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.057	-0.006	18.441	0.226	0.226	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.022	0.002	22.314	0.057	0.057	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.878	0.956	25.128	8.921	8.921	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.881	0.941	27.071	8.338	8.338	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.967	0.997	26.440	7.673	7.673	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.952	-0.992	25.473	-8.111	-8.111	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.001	-0.008	20.048	0.085	0.085	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.007	-0.016	22.816	0.028	0.028	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.047	0.003	17.496	-0.167	-0.167	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.904	-0.951	18.116	-9.949	-9.949	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.015	0.000	19.008	-0.311	-0.311	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.031	0.026	17.165	-0.168	-0.168	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.704	-0.827	13.899	-12.687	-12.687	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.029	-0.006	16.213	-0.436	-0.436	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.021	0.004	18.959	0.032	0.032	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.008	0.008	15.404	-0.303	-0.303	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.030	-0.007	15.486	-0.723	-0.723	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.027	0.014	17.096	-0.232	-0.232	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.033	-0.005	18.718	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.043	0.012	14.484	-0.406	-0.406	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.045	-0.019	17.639	-0.442	-0.442	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.020	-0.022	20.505	0.202	0.202	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.005	0.011	17.076	0.079	0.079	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.032	-0.013	15.776	-0.538	-0.538	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.024	-0.020	17.755	0.065	0.065	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.000	0.016	20.770	0.438	0.438	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.047	0.032	17.538	0.147	0.147	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.880	-0.921	18.533	-12.830	-12.830	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.032	-0.021	17.542	0.285	0.285	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.014	-0.004	21.215	0.335	0.335	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.046	0.002	23.493	0.635	0.635	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.858	-0.913	22.788	-12.560	-12.560	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.054	-0.055	22.334	-0.456	-0.456	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.021	0.018	23.061	0.370	0.370	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.009	-0.004	26.037	0.386	0.386	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.810	-0.903	28.914	-8.456	-8.456	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.072	-0.042	30.576	0.040	0.040	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.045	-0.005	28.426	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.053	0.015	30.793	0.192	0.192	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.832	-0.922	28.034	-10.045	-10.045	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.060	-0.044	27.904	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.018	-0.016	30.126	0.228	0.228	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.827	-0.921	33.138	-8.617	-8.617	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.082	-0.035	29.004	0.135	0.135	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.774	0.872	31.610	8.682	8.682	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.974	-0.978	34.074	-7.615	-7.615	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.871	0.925	35.435	8.119	8.119	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.928	0.993	35.565	8.157	8.157	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.009	-0.020	32.756	-0.155	-0.155	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.032	0.024	32.798	-0.140	-0.140	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.008	-0.020	31.951	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.023	-0.056	27.092	-0.207	-0.207	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.121	0.072	25.759	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.036	-0.001	26.025	-0.157	-0.157	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.817	0.955	28.888	10.017	10.017	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.798	0.903	22.736	13.087	13.087	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.023	0.013	24.797	-0.233	-0.233	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.779	-0.894	27.340	-9.362	-9.362	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.010	-0.026	29.670	0.051	0.051	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.105	-0.052	30.690	0.144	0.144	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.056	0.030	26.431	0.144	0.144	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.038	0.027	27.828	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.018	-0.013	30.024	0.168	0.168	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.038	-0.009	23.927	0.210	0.210	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.039	0.013	23.812	0.108	0.108	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.045	-0.026	26.825	0.112	0.112	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.772	0.879	28.181	9.386	9.386	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.017	0.011	21.925	0.116	0.116	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.011	0.005	22.914	0.025	0.025	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.000	0.013	26.121	0.294	0.294	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.823	-0.923	27.369	-8.711	-8.711	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.003	-0.008	28.260	-0.176	-0.176	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.051	0.014	25.329	0.003	0.003	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.035	-0.022	26.744	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.073	-0.033	29.278	0.125	0.125	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.709	0.862	22.593	9.868	9.868	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.012	0.017	24.662	0.102	0.102	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.072	0.028	23.691	-0.316	-0.316	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.097	0.028	17.844	0.034	0.034	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.042	-0.036	22.156	-0.045	-0.045	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.860	-0.942	24.870	-8.433	-8.433	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.018	0.001	21.443	0.053	0.053	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.908	0.958	19.980	10.938	10.938	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.919	0.988	25.121	8.471	8.471	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.786	-0.872	27.096	-9.536	-9.536	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.964	0.974	29.074	8.669	8.669	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.020	-0.024	22.922	0.137	0.137	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.040	0.025	21.060	-0.412	-0.412	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.070	-0.052	26.028	-0.308	-0.308	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.909	0.973	28.628	10.132	10.132	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.031	-0.013	28.056	-0.311	-0.311	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.905	-0.940	24.821	-11.522	-11.522	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:324:710)