FMO DATABASE

FMODB ID: XMZZP

Calculation Name: 2HXQ-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)quinolin-2(1h)-one

ligand 3-letter code: 373

PDB ID: 2HXQ

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	373=2
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3741844.352684
FMO2-HF: Nuclear repulsion	3634334.053638
FMO2-HF: Total energy	-107510.299046
FMO2-MP2: Total energy	-107822.177341

3D Structure

Snapshot

Ligand structure

373

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.
-454.115	-420.921	50.198	-26.631	-56.758	0.041

Interactive mode: IFIE and PIEDA for fragment #262(A:324:373)

Summations of interaction energy for fragment #262(A:324:373)

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.
-454.115	-420.921	50.198	-26.631	-56.758	-0.041

Interaction energy analysis for fragmet #262(A:324:373)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.959 / q_NPA : 1.989

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	0.742	0.857	11.194	33.719	33.719	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.815	-0.887	13.634	-33.760	-33.760	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.013	-0.016	10.795	-1.269	-1.269	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.005	0.018	6.443	-0.584	-0.584	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.005	-0.017	2.492	-26.468	-21.889	2.861	-3.183	-4.257	-0.042
6	A	14	THR	0	0.044	0.032	4.028	3.093	3.381	0.000	-0.043	-0.245	0.000
7	A	15	LEU	0	-0.051	-0.035	2.573	-24.907	-17.801	5.000	-3.070	-9.036	0.010
8	A	16	GLY	0	0.043	0.013	2.822	-18.693	-15.360	0.660	-1.547	-2.446	-0.014
9	A	17	GLU	-1	-0.942	-0.980	4.974	-48.479	-48.361	-0.001	-0.008	-0.109	0.000
10	A	18	GLY	0	0.026	0.027	6.702	1.724	1.724	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.049	0.021	7.590	1.713	1.713	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.076	-0.088	9.414	1.111	1.111	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.108	-0.055	9.867	2.156	2.156	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.869	-0.904	7.684	-50.730	-50.730	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.018	0.002	2.822	1.960	4.308	1.207	-0.859	-2.696	0.011
16	A	24	GLN	0	0.002	0.002	5.999	-8.531	-8.531	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.014	0.010	5.315	3.767	3.767	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.033	-0.036	7.124	0.966	0.966	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.059	0.028	9.473	0.232	0.232	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.086	-0.036	11.891	2.745	2.745	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.990	0.983	14.676	26.356	26.356	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.037	-0.014	18.074	0.587	0.587	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.033	-0.006	15.696	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.909	-0.939	14.812	-34.504	-34.504	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.964	-0.975	10.719	-34.545	-34.545	0.000	0.000	0.000	0.000
26	A	34	ALA	0	-0.009	-0.007	7.482	-0.776	-0.776	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.005	-0.013	5.859	1.265	1.265	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.017	0.019	2.768	-3.987	-2.081	1.359	-0.947	-2.317	0.007
29	A	37	VAL	0	-0.039	-0.025	4.616	3.289	3.563	0.000	-0.024	-0.249	0.000
30	A	38	LYS	1	0.945	0.980	3.452	36.688	37.269	0.011	-0.154	-0.438	0.001
31	A	39	ILE	0	-0.016	-0.014	6.390	3.586	3.586	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.002	-0.003	8.332	-0.904	-0.904	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.854	-0.941	10.966	-26.832	-26.832	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.024	-0.009	14.694	0.857	0.857	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.919	0.974	16.178	22.454	22.454	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.917	0.970	13.192	35.078	35.078	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.037	0.011	17.703	0.522	0.522	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.003	-0.008	16.570	-0.871	-0.871	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.827	-0.859	12.723	-29.485	-29.485	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.054	-0.044	15.409	1.615	1.615	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.037	-0.034	15.770	-0.652	-0.652	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.936	-0.970	17.644	-20.860	-20.860	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.006	0.009	11.526	-0.637	-0.637	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.125	0.049	9.906	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.899	0.942	12.066	23.582	23.582	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.920	0.972	14.029	23.129	23.129	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.842	-0.924	6.118	-35.180	-35.180	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.033	-0.011	9.484	-0.408	-0.408	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.095	-0.046	10.793	0.374	0.374	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.049	0.010	10.740	0.579	0.579	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.010	-0.004	5.959	-0.871	-0.871	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.865	0.943	9.268	23.809	23.809	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.073	-0.025	12.236	0.637	0.637	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.024	0.003	8.655	0.675	0.675	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.027	-0.027	11.554	-1.501	-1.501	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.051	0.021	11.719	0.300	0.300	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.919	-0.952	11.227	-27.206	-27.206	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.004	-0.007	11.375	-0.102	-0.102	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.044	-0.017	8.318	-0.448	-0.448	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.030	-0.002	2.358	-1.115	-0.101	1.227	-0.553	-1.688	0.003
61	A	69	LYS	1	0.920	0.968	5.558	32.624	32.624	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.012	0.001	5.414	-2.228	-2.228	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.007	0.005	6.610	1.285	1.285	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.006	0.001	9.316	2.008	2.008	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.022	-0.010	9.902	-0.620	-0.620	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.926	0.976	11.981	29.616	29.616	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.890	0.928	14.644	22.011	22.011	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.832	-0.911	16.664	-26.355	-26.355	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.014	0.011	18.941	-0.344	-0.344	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.086	-0.057	18.548	0.451	0.451	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.046	0.033	14.344	-0.386	-0.386	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.036	-0.015	11.721	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.042	0.038	10.775	-0.889	-0.889	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.019	-0.027	6.454	1.880	1.880	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.011	-0.001	6.894	-1.882	-1.882	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.008	-0.012	2.029	1.490	1.763	3.618	-0.945	-2.945	0.008
77	A	85	GLU	-1	-0.755	-0.894	3.926	-41.507	-40.633	0.005	-0.334	-0.546	-0.001
78	A	86	TYR	0	-0.022	-0.001	1.975	-25.934	-19.477	7.130	-5.907	-7.679	-0.026
79	A	87	CYS	0	-0.011	-0.006	1.753	-1.689	-8.428	15.541	-4.707	-4.095	0.036
80	A	88	SER	0	0.009	-0.014	2.253	-15.845	-12.569	2.949	-2.369	-3.855	-0.032
81	A	89	GLY	0	0.026	0.018	2.888	-9.469	-7.809	0.388	-0.789	-1.260	-0.010
82	A	90	GLY	0	-0.019	-0.010	2.617	-5.102	-2.800	4.518	-2.726	-4.094	0.001
83	A	91	GLU	-1	-0.899	-0.967	3.513	-61.546	-62.700	0.223	2.945	-2.014	0.001
84	A	92	LEU	0	0.015	-0.015	6.108	0.296	0.296	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.052	-0.025	8.047	3.235	3.235	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.884	-0.942	4.310	-73.809	-73.485	-0.001	-0.026	-0.298	0.000
87	A	95	ARG	1	0.745	0.854	7.702	48.695	48.695	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.067	-0.015	10.211	3.505	3.505	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.931	-0.961	12.850	-33.566	-33.566	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.013	-0.008	13.422	1.889	1.889	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.954	-0.987	16.324	-25.864	-25.864	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.092	-0.032	18.090	1.700	1.700	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.011	-0.002	17.359	1.069	1.069	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.018	0.001	14.221	-1.797	-1.797	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.012	0.005	17.260	1.676	1.676	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.806	-0.919	19.849	-22.175	-22.175	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.012	-0.005	21.693	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.852	-0.913	16.507	-30.841	-30.841	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.044	0.006	17.841	-0.677	-0.677	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.081	-0.049	19.260	-0.405	-0.405	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.878	0.942	13.856	32.187	32.187	0.000	0.000	0.000	0.000
102	A	110	PHE	0	-0.009	-0.027	12.439	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.016	0.000	16.536	0.091	0.091	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.062	-0.030	19.304	0.658	0.658	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.023	0.022	14.327	-0.997	-0.997	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.029	0.025	13.803	0.014	0.014	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.027	-0.017	15.805	0.959	0.959	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.014	0.006	16.900	0.719	0.719	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.053	0.019	13.627	0.399	0.399	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.010	-0.006	14.460	0.455	0.455	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.018	-0.007	15.940	0.942	0.942	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.006	0.016	13.148	0.647	0.647	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.004	-0.006	11.274	0.659	0.659	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.026	-0.034	15.336	1.214	1.214	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.009	0.002	18.712	0.890	0.890	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.072	-0.024	15.447	0.818	0.818	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.029	-0.011	18.818	0.204	0.204	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.032	-0.022	12.203	0.250	0.250	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.057	-0.064	15.906	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.027	-0.014	7.679	1.893	1.893	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.810	0.875	12.117	23.370	23.370	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.814	-0.899	10.272	-32.338	-32.338	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.002	0.008	10.716	-2.052	-2.052	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.901	0.945	9.659	38.425	38.425	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.015	0.005	10.482	-1.047	-1.047	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.810	-0.913	7.490	-43.292	-43.292	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.073	-0.014	5.891	-6.017	-6.017	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.079	-0.034	6.981	2.512	2.512	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.032	0.015	2.882	-5.685	-3.106	3.207	-0.877	-4.909	0.002
130	A	138	LEU	0	-0.018	0.010	5.904	5.002	5.002	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.816	-0.897	5.556	-43.537	-43.537	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.894	-0.962	7.311	-42.336	-42.336	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.858	0.941	8.490	31.814	31.814	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.791	-0.879	9.767	-40.469	-40.469	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.126	-0.062	10.819	2.359	2.359	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.043	0.009	9.905	-1.973	-1.973	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.818	0.910	6.808	39.239	39.239	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.004	0.010	7.821	-2.248	-2.248	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.032	-0.023	3.080	-2.143	-1.035	0.288	-0.387	-1.009	0.004
140	A	148	ASP	-1	-0.837	-0.913	3.538	-39.728	-39.194	0.008	-0.106	-0.435	0.000
141	A	149	PHE	0	0.020	-0.011	4.509	2.682	2.835	0.000	-0.015	-0.138	0.000
142	A	150	GLY	0	0.032	0.026	7.070	2.048	2.048	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.035	-0.022	8.824	2.188	2.188	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.044	0.058	10.952	1.489	1.489	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.102	-0.080	12.690	0.885	0.885	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.003	0.023	15.934	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.038	-0.019	18.403	0.431	0.431	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.918	0.973	21.113	19.239	19.239	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.036	0.015	21.984	-0.189	-0.189	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.004	0.003	24.308	0.214	0.214	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.019	-0.011	26.369	0.085	0.085	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.918	0.963	27.348	14.954	14.954	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.860	-0.926	24.871	-17.654	-17.654	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.880	0.951	20.566	19.428	19.428	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.027	0.021	24.640	-0.526	-0.526	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.073	-0.038	19.653	-0.179	-0.179	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.036	0.004	23.442	0.092	0.092	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.922	0.979	15.729	23.585	23.585	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.047	0.015	20.795	-0.349	-0.349	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.117	-0.059	15.407	-0.309	-0.309	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.117	0.073	14.101	0.625	0.625	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.010	-0.019	13.275	-0.821	-0.821	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.006	-0.006	15.964	0.250	0.250	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.054	0.029	17.611	0.685	0.685	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.043	-0.004	14.796	0.618	0.618	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.030	-0.007	18.210	0.487	0.487	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.031	0.014	19.784	0.450	0.450	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.052	0.022	22.747	0.216	0.216	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.783	-0.897	24.750	-18.865	-18.865	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.069	-0.001	19.680	0.464	0.464	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.035	0.007	23.344	0.071	0.071	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.844	0.941	26.323	17.892	17.892	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.877	0.938	28.410	16.368	16.368	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.923	0.965	27.957	14.758	14.758	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.912	-0.964	27.187	-15.994	-15.994	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.002	-0.004	21.550	0.204	0.204	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.021	-0.018	25.015	0.085	0.085	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.026	0.002	19.901	-0.360	-0.360	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.865	-0.942	20.640	-19.475	-19.475	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.009	-0.004	21.294	-0.592	-0.592	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.039	0.024	18.567	-0.276	-0.276	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.702	-0.809	15.825	-25.558	-25.558	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.016	0.004	18.082	-0.777	-0.777	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.007	0.001	20.597	0.151	0.151	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.010	-0.006	16.059	-0.539	-0.539	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.022	-0.019	17.306	-1.255	-1.255	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.025	0.016	18.236	-0.296	-0.296	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.048	0.021	18.005	0.021	0.021	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.046	0.007	14.814	-0.720	-0.720	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.042	-0.019	17.516	-0.662	-0.662	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.010	-0.016	20.474	0.424	0.424	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.005	0.008	16.752	0.108	0.108	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.034	-0.016	15.858	-0.901	-0.901	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.008	-0.009	17.795	0.090	0.090	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.007	0.013	20.655	0.782	0.782	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.043	0.025	17.255	0.187	0.187	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.887	-0.951	18.205	-24.594	-24.594	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.023	-0.015	17.441	0.411	0.411	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.018	-0.005	20.846	0.571	0.571	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.051	0.001	23.485	1.202	1.202	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.850	-0.915	22.623	-24.383	-24.383	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.058	-0.058	22.251	-0.951	-0.951	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.019	0.018	23.300	0.691	0.691	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.050	-0.037	26.350	0.568	0.568	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.848	-0.930	29.343	-16.523	-16.523	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.015	-0.011	30.947	0.157	0.157	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.067	-0.016	28.213	-0.225	-0.225	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.082	0.030	30.699	0.232	0.232	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.853	-0.923	27.425	-19.774	-19.774	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.075	-0.056	28.206	0.071	0.071	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.024	-0.018	30.059	0.399	0.399	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.780	-0.900	32.986	-16.774	-16.774	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.087	-0.032	29.536	0.254	0.254	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.843	0.929	31.898	17.104	17.104	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-1.000	-0.992	34.283	-14.903	-14.903	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.834	0.909	35.466	15.576	15.576	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.917	0.986	35.027	16.178	16.178	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.003	-0.017	32.586	-0.299	-0.299	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.016	0.013	32.487	-0.366	-0.366	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.022	-0.027	31.587	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.073	-0.057	25.450	0.269	0.269	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.122	0.073	24.937	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.020	-0.002	25.916	-0.180	-0.180	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.875	0.964	28.608	19.327	19.327	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.820	0.925	22.571	25.136	25.136	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.012	0.018	24.813	-0.377	-0.377	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.793	-0.902	26.872	-19.173	-19.173	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.021	-0.026	29.815	-0.068	-0.068	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.064	-0.034	30.722	0.169	0.169	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.078	0.044	26.569	0.312	0.312	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.036	0.012	28.408	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.048	-0.026	30.053	0.289	0.289	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.039	-0.005	25.454	0.392	0.392	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.057	0.015	23.949	0.180	0.180	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.049	-0.022	27.651	0.168	0.168	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.780	0.891	29.691	18.085	18.085	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.016	0.010	23.254	0.203	0.203	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.007	0.008	23.440	0.016	0.016	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.007	0.009	26.956	0.548	0.548	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.791	-0.912	28.481	-17.272	-17.272	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.001	0.028	29.383	-0.326	-0.326	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.056	0.018	26.956	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.082	-0.071	28.564	0.026	0.026	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.032	-0.021	31.268	0.228	0.228	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.710	0.862	24.168	19.342	19.342	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.013	0.012	26.706	0.185	0.185	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.057	0.024	26.124	-0.586	-0.586	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.111	0.037	20.180	0.102	0.102	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.047	-0.038	24.470	0.059	0.059	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.851	-0.944	27.235	-16.358	-16.358	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.015	0.018	23.593	0.148	0.148	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.886	0.959	25.491	17.698	17.698	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.892	0.950	27.035	16.323	16.323	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.787	-0.874	28.806	-18.385	-18.385	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.959	0.973	30.749	16.883	16.883	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.005	-0.004	22.963	0.269	0.269	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.023	0.011	22.794	-0.735	-0.735	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.066	-0.048	26.953	-0.419	-0.419	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.910	0.974	29.176	19.621	19.621	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.027	-0.014	28.119	-0.563	-0.563	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.917	-0.940	25.030	-21.693	-21.693	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #262(A:324:373)