FMO DATABASE

FMODB ID: P5QZP

Calculation Name: 2E9U-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 18-chloro-11,12,13,14-tetrahydro-1h,10h-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one

ligand 3-letter code: A25

PDB ID: 2E9U

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	-3729689.063368
FMO2-HF: Nuclear repulsion	3621879.247203
FMO2-HF: Total energy	-107809.816165
FMO2-MP2: Total energy	-108121.519827

3D Structure

Snapshot

Ligand structure

A25

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.
-120.884	-81.239	48.379	-25.893	-62.125	-0.020

Interactive mode: IFIE and PIEDA for fragment #262(A:1001:A25)

Summations of interaction energy for fragment #262(A:1001:A25)

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.
-120.884	-81.239	48.379	-25.893	-62.125	0.02

Interaction energy analysis for fragmet #262(A:1001:A25)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.014

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	0.759	0.856	11.050	-1.812	-1.812	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.823	-0.896	14.308	1.363	1.363	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.002	-0.013	11.691	0.387	0.387	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.020	0.000	9.978	-0.322	-0.322	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.019	0.001	5.928	-1.562	-1.562	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.036	0.022	7.898	1.526	1.526	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.070	-0.033	2.694	-6.076	-1.308	4.315	-1.956	-7.128	0.025
8	A	16	GLY	0	0.078	0.035	2.562	-8.335	-5.936	1.217	-1.180	-2.437	-0.002
9	A	17	GLU	-1	-0.954	-0.971	3.602	0.716	0.876	0.004	0.291	-0.455	0.000
10	A	18	GLY	0	-0.005	-0.006	4.913	-1.892	-1.771	-0.001	-0.006	-0.114	0.000
11	A	19	ALA	0	-0.054	-0.023	7.314	0.611	0.611	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.049	-0.015	3.433	0.677	1.462	0.019	-0.205	-0.599	0.000
13	A	21	GLY	0	0.030	-0.002	7.925	0.470	0.470	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.877	-0.915	6.781	0.293	0.293	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.023	-0.021	2.625	-4.444	-0.958	1.181	-1.194	-3.472	0.013
16	A	24	GLN	0	0.002	0.004	5.513	0.364	0.364	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.005	0.011	5.227	0.840	0.840	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.044	-0.036	7.028	-1.421	-1.421	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.067	0.040	9.158	0.371	0.371	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.094	-0.015	11.675	-0.556	-0.556	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.001	0.992	14.672	-0.982	-0.982	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.051	-0.026	18.034	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.015	-0.032	15.977	0.027	0.027	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.919	-0.954	14.912	1.687	1.687	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.974	-0.976	10.825	2.136	2.136	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.006	0.003	7.565	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.032	-0.030	5.836	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.048	0.031	2.600	-1.287	0.556	1.921	-1.316	-2.447	0.010
29	A	37	VAL	0	-0.045	-0.024	4.428	-2.004	-1.717	0.000	-0.030	-0.256	0.000
30	A	38	LYS	1	0.876	0.920	3.973	1.355	1.818	0.001	-0.052	-0.411	0.000
31	A	39	ILE	0	-0.009	-0.005	6.779	-0.499	-0.499	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.007	-0.003	9.337	-0.384	-0.384	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.797	-0.914	10.779	0.050	0.050	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.101	-0.082	14.213	-0.130	-0.130	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.948	0.972	14.874	0.608	0.608	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.891	0.942	18.117	0.422	0.422	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.017	0.007	19.664	0.000	0.000	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.043	-0.033	20.559	0.015	0.015	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.933	-0.969	16.955	-0.656	-0.656	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.073	0.080	15.536	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.041	-0.021	15.818	0.047	0.047	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.853	-0.937	17.350	-0.258	-0.258	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.049	-0.023	12.947	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.098	0.049	9.792	0.012	0.012	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.933	0.963	11.709	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.893	0.951	13.418	0.686	0.686	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.798	-0.870	5.485	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.025	-0.007	9.590	0.233	0.233	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.117	-0.059	11.114	0.085	0.085	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.056	0.010	10.781	0.024	0.024	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.041	0.007	6.237	0.335	0.335	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.846	0.939	9.989	-0.402	-0.402	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.057	-0.014	12.896	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.054	-0.018	8.296	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.036	-0.024	11.308	0.184	0.184	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.032	0.030	11.232	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.865	-0.929	10.740	0.314	0.314	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.035	-0.025	10.731	0.111	0.111	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.054	-0.026	8.104	-0.318	-0.318	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.012	0.008	2.172	-1.854	-1.050	3.159	-1.035	-2.928	0.008
61	A	69	LYS	1	0.934	0.976	5.021	-0.751	-0.656	-0.001	-0.002	-0.093	0.000
62	A	70	PHE	0	0.026	0.003	5.371	0.031	0.031	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.009	0.010	6.477	-0.182	-0.182	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.001	0.004	9.575	-0.139	-0.139	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.026	-0.013	10.355	0.067	0.067	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.871	0.942	12.546	-0.897	-0.897	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.907	0.967	14.902	-0.430	-0.430	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.887	-0.963	17.367	0.735	0.735	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.018	0.024	19.240	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	78	ASN	0	0.022	0.008	18.983	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.011	0.012	14.719	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.052	-0.024	12.022	0.118	0.118	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.038	0.021	11.166	0.083	0.083	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.026	-0.025	6.974	-0.239	-0.239	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.015	0.004	7.233	0.471	0.471	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.005	-0.019	2.529	-3.222	-1.522	3.157	-1.115	-3.742	0.012
77	A	85	GLU	-1	-0.783	-0.915	3.760	0.131	1.160	0.013	-0.365	-0.677	-0.002
78	A	86	TYR	0	0.010	0.014	1.959	-25.105	-19.837	8.105	-5.853	-7.519	-0.030
79	A	87	CYS	0	-0.041	-0.020	1.887	-10.705	-12.512	8.700	-2.834	-4.059	0.031
80	A	88	SER	0	0.019	-0.007	2.712	-1.507	0.611	1.725	-1.268	-2.574	-0.011
81	A	89	GLY	0	0.011	0.014	3.704	-1.495	-0.873	0.247	-0.165	-0.704	-0.004
82	A	90	GLY	0	0.039	0.008	2.681	-2.826	-1.857	3.966	-2.367	-2.567	0.003
83	A	91	GLU	-1	-0.881	-0.960	2.701	-23.642	-20.917	2.013	-0.321	-4.417	-0.026
84	A	92	LEU	0	0.002	-0.006	5.249	0.874	1.010	-0.001	-0.004	-0.131	0.000
85	A	93	PHE	0	-0.039	-0.032	7.124	0.791	0.791	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.857	-0.919	5.686	-4.249	-4.249	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.707	0.844	7.509	0.010	0.010	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.088	-0.032	11.445	0.266	0.266	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.885	-0.935	13.889	-1.004	-1.004	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.018	0.004	15.141	0.025	0.025	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.960	-0.986	18.056	-0.607	-0.607	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.061	-0.031	19.868	0.115	0.115	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.022	-0.006	17.750	0.035	0.035	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.031	-0.007	13.960	0.046	0.046	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.001	0.000	18.422	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.822	-0.919	20.573	-0.376	-0.376	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.018	0.000	22.094	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.887	-0.932	16.897	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.052	0.009	17.418	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.074	-0.048	18.451	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.893	0.954	14.268	-0.361	-0.361	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.023	-0.003	12.719	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.013	0.000	15.438	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.071	-0.045	17.443	0.009	0.009	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.002	0.008	14.324	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.031	0.023	11.533	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.038	-0.025	14.326	0.015	0.015	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.064	-0.020	16.032	0.028	0.028	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.071	0.030	13.169	0.055	0.055	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.002	-0.005	13.755	0.025	0.025	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.029	-0.012	15.534	0.049	0.049	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.000	0.014	13.058	0.054	0.054	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.010	0.000	11.036	0.032	0.032	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.037	-0.036	15.346	0.100	0.100	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.006	0.008	18.617	0.033	0.033	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.079	-0.028	14.515	0.038	0.038	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.045	-0.020	18.734	0.014	0.014	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.017	-0.020	12.662	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.057	-0.060	15.244	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.018	-0.024	6.464	0.579	0.579	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.789	0.865	11.041	1.016	1.016	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.810	-0.901	8.058	-3.811	-3.811	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.018	0.025	8.010	-0.758	-0.758	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.889	0.938	6.634	5.376	5.376	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.013	0.006	7.483	-0.534	-0.534	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.793	-0.896	4.055	-5.117	-4.927	0.000	-0.021	-0.168	0.000
127	A	135	ASN	0	-0.090	-0.040	2.721	-10.416	-7.748	0.554	-1.072	-2.151	-0.012
128	A	136	LEU	0	-0.102	-0.035	3.923	1.700	1.850	-0.001	0.015	-0.164	0.000
129	A	137	LEU	0	0.048	0.023	2.450	-5.163	-1.536	5.356	-1.600	-7.382	0.006
130	A	138	LEU	0	-0.010	0.013	5.843	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.785	-0.875	5.578	3.849	3.849	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.874	-0.950	7.581	2.892	2.892	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.826	0.906	9.369	-1.764	-1.764	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.770	-0.878	10.221	0.645	0.645	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.134	-0.056	11.024	-0.705	-0.705	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.038	0.013	9.391	0.232	0.232	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.824	0.910	6.660	-0.937	-0.937	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.017	0.000	7.237	-0.631	-0.631	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.013	-0.018	2.739	-2.847	-0.536	1.652	-1.150	-2.813	0.003
140	A	148	ASP	-1	-0.825	-0.912	2.261	-11.433	-9.028	1.063	-1.060	-2.408	-0.004
141	A	149	PHE	0	0.030	-0.001	3.781	-0.151	0.172	0.015	-0.028	-0.309	0.000
142	A	150	GLY	0	0.013	0.012	6.527	0.472	0.472	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.006	-0.007	8.328	0.336	0.336	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.033	0.068	10.093	0.181	0.181	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.082	-0.058	11.740	0.167	0.167	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.038	0.037	15.179	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.023	0.023	17.934	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.917	0.974	20.621	0.313	0.313	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.035	0.017	21.847	0.019	0.019	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.007	0.010	24.109	0.007	0.007	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.010	-0.014	26.307	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.926	0.964	27.251	0.207	0.207	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.863	-0.928	24.742	-0.415	-0.415	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.769	0.874	19.268	0.498	0.498	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.008	0.016	23.612	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.067	-0.032	18.604	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.037	0.004	22.194	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.926	0.970	15.646	0.996	0.996	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.039	0.025	19.311	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.095	-0.058	13.885	0.035	0.035	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.087	0.064	12.019	0.126	0.126	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.005	-0.008	10.520	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.005	-0.012	13.200	0.078	0.078	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.060	0.033	14.472	0.092	0.092	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.067	0.013	11.552	0.109	0.109	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.081	-0.022	15.155	0.100	0.100	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.060	0.021	16.948	0.078	0.078	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.057	0.026	20.150	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.807	-0.888	22.686	-0.729	-0.729	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.046	-0.002	17.664	0.051	0.051	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.039	0.010	21.191	0.005	0.005	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.938	0.977	23.953	0.564	0.564	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.858	0.929	26.284	0.557	0.557	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.903	0.935	26.225	0.382	0.382	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.877	-0.935	25.854	-0.428	-0.428	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.000	-0.001	19.997	0.016	0.016	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.003	-0.010	23.827	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.022	-0.004	18.845	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.873	-0.943	19.053	-0.520	-0.520	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.027	0.006	19.592	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.017	0.024	16.380	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.703	-0.811	14.217	-1.303	-1.303	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.018	0.000	15.910	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.017	0.008	17.743	0.059	0.059	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.002	0.010	13.246	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.043	-0.016	14.577	-0.141	-0.141	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.030	0.016	15.531	0.042	0.042	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.027	-0.003	15.415	0.042	0.042	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.035	0.002	11.745	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.049	-0.022	14.567	0.044	0.044	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.003	-0.011	17.745	0.111	0.111	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.005	0.014	14.613	0.063	0.063	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.034	-0.009	14.464	0.066	0.066	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.020	-0.021	16.791	0.127	0.127	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.003	0.016	19.724	0.083	0.083	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.048	0.023	17.296	0.031	0.031	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.894	-0.934	17.976	-0.947	-0.947	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.043	-0.029	14.148	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.010	0.008	18.194	0.065	0.065	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.033	0.001	20.261	0.119	0.119	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.875	-0.929	19.550	-1.223	-1.223	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.058	-0.056	19.275	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.036	0.013	20.298	0.089	0.089	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.018	0.009	23.335	0.067	0.067	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.801	-0.902	26.584	-0.567	-0.567	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.089	-0.036	28.171	0.026	0.026	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.034	-0.017	25.076	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.089	0.039	26.816	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.813	-0.931	25.276	-0.708	-0.708	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.037	-0.036	24.858	0.003	0.003	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.038	-0.032	26.947	0.025	0.025	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.796	-0.904	29.869	-0.499	-0.499	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.065	-0.023	26.317	0.034	0.034	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.731	0.834	29.078	0.596	0.596	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.991	-0.993	31.195	-0.396	-0.396	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.852	0.918	32.297	0.432	0.432	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.903	0.980	32.337	0.464	0.464	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.026	-0.007	29.842	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.021	0.011	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.015	-0.057	31.707	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.027	0.002	28.645	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.057	0.055	23.458	0.043	0.043	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.001	-0.007	22.772	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.856	0.959	26.830	0.469	0.469	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.734	0.867	22.738	0.834	0.834	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.016	0.009	22.699	0.004	0.004	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.824	-0.909	26.446	-0.280	-0.280	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.019	-0.033	28.526	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.063	-0.032	29.609	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.059	0.032	24.524	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.048	0.030	25.743	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.010	-0.006	27.387	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.042	-0.014	22.622	0.005	0.005	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.048	0.015	21.170	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.041	-0.018	24.725	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.778	0.879	27.147	0.392	0.392	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.006	0.011	20.459	0.007	0.007	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.015	0.011	20.399	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.002	0.018	24.054	0.039	0.039	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.811	-0.883	25.938	-0.611	-0.611	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.017	-0.011	26.916	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.057	0.019	24.944	0.012	0.012	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.051	-0.037	26.430	0.017	0.017	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.072	-0.033	29.415	0.028	0.028	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.705	0.843	21.633	0.750	0.750	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.015	0.020	24.352	0.026	0.026	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.050	0.022	24.301	-0.037	-0.037	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.081	0.019	18.873	0.020	0.020	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.042	-0.034	23.135	0.024	0.024	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.859	-0.933	26.325	-0.263	-0.263	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.014	0.000	21.422	0.015	0.015	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.916	0.959	21.195	0.296	0.296	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.931	0.980	25.945	0.195	0.195	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.795	-0.879	26.820	-0.353	-0.353	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.951	0.968	28.898	0.222	0.222	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.006	-0.009	21.408	0.021	0.021	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.049	0.034	21.197	0.002	0.002	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.076	-0.049	25.749	0.050	0.050	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.912	0.967	28.274	0.254	0.254	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.048	-0.023	28.219	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.870	-0.923	25.358	-0.171	-0.171	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #262(A:1001:A25)