FMO DATABASE

FMODB ID: P74KX

Calculation Name: 2E9V-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 18-chloro-2-oxo-17-[(pyridin-4-ylmethyl)amino]-2,3,11,12,13,14-hexahydro-1h,10h-4,8-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile

ligand 3-letter code: 85A

PDB ID: 2E9V

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	-3769911.863982
FMO2-HF: Nuclear repulsion	3661671.55869
FMO2-HF: Total energy	-108240.305292
FMO2-MP2: Total energy	-108553.603188

3D Structure

Snapshot

Ligand structure

85A

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.
-133.402	-104.986	67.618	-24.297	-71.740	-0.026

Interactive mode: IFIE and PIEDA for fragment #262(A:1001:85A)

Summations of interaction energy for fragment #262(A:1001:85A)

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.
-133.402	-104.986	67.618	-24.297	-71.74	0.026

Interaction energy analysis for fragmet #262(A:1001:85A)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.028

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	0.757	0.853	10.643	-0.999	-0.999	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.818	-0.885	14.414	0.693	0.693	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.025	-0.033	11.865	0.167	0.167	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.006	0.004	9.327	-0.171	-0.171	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.007	-0.007	3.827	-1.310	-0.748	0.005	-0.085	-0.482	0.000
6	A	14	THR	0	0.054	-0.003	5.638	0.545	0.545	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.074	-0.027	2.637	-6.150	-1.168	5.535	-2.245	-8.272	0.020
8	A	16	GLY	0	0.084	0.022	1.941	-10.797	-8.294	3.983	-2.880	-3.606	-0.005
9	A	17	GLU	-1	-0.980	-0.971	2.935	2.302	1.245	0.006	1.620	-0.570	-0.003
10	A	18	GLY	0	0.039	0.011	6.090	-1.024	-1.024	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.038	-0.014	7.749	0.520	0.520	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.062	-0.056	3.451	0.999	1.463	0.007	-0.108	-0.364	0.000
13	A	21	GLY	0	0.023	-0.006	9.398	0.524	0.524	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.859	-0.896	5.745	-0.584	-0.584	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.000	0.018	2.568	-3.499	0.207	1.779	-1.200	-4.284	0.014
16	A	24	GLN	0	-0.053	-0.008	5.289	-1.058	-0.775	-0.001	-0.011	-0.271	0.000
17	A	25	LEU	0	0.032	0.035	5.491	-0.018	0.312	-0.001	-0.012	-0.316	0.000
18	A	26	ALA	0	-0.042	-0.034	6.744	-0.760	-0.760	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.075	0.033	9.395	0.134	0.134	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.069	-0.030	12.001	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.969	0.983	14.873	-0.542	-0.542	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.041	-0.048	17.863	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.008	0.011	16.182	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.916	-0.943	15.401	0.671	0.671	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.959	-0.980	12.043	0.862	0.862	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.019	0.007	8.122	0.012	0.012	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.070	-0.045	6.075	-0.154	-0.154	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.048	0.036	2.472	-1.122	0.531	2.128	-1.294	-2.488	0.009
29	A	37	VAL	0	-0.040	-0.019	4.401	-0.697	-0.379	0.000	-0.027	-0.290	0.000
30	A	38	LYS	1	0.905	0.962	2.822	-20.533	-18.907	1.018	-0.825	-1.818	0.012
31	A	39	ILE	0	-0.025	-0.026	6.576	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.044	0.017	8.824	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.798	-0.892	10.939	0.761	0.761	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.070	-0.087	13.864	0.035	0.035	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.932	0.973	14.812	-0.768	-0.768	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.804	0.883	18.321	-0.384	-0.384	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.048	-0.015	19.533	0.077	0.077	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.016	-0.008	18.699	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.882	-0.917	15.620	0.693	0.693	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.023	0.048	13.618	0.225	0.225	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.006	0.035	14.254	0.250	0.250	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.911	-0.945	15.889	0.941	0.941	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.088	-0.056	11.473	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.115	0.054	7.576	0.304	0.304	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.949	0.970	9.951	-1.387	-1.387	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.917	0.962	11.955	-1.468	-1.468	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.762	-0.872	3.982	12.881	13.241	0.012	-0.095	-0.278	0.000
48	A	56	ILE	0	-0.031	-0.008	8.359	0.162	0.162	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.117	-0.068	9.973	-0.397	-0.397	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.056	0.027	9.827	-0.338	-0.338	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.020	0.000	5.339	-0.891	-0.818	-0.001	0.000	-0.073	0.000
52	A	60	LYS	1	0.862	0.941	9.476	-1.852	-1.852	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.071	-0.023	12.978	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.024	0.002	8.899	-0.247	-0.247	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.030	-0.025	12.116	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.034	0.042	11.744	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.853	-0.925	11.199	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.046	-0.028	11.180	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.049	-0.017	8.468	-0.148	-0.148	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.000	0.015	2.356	-1.655	-0.631	2.119	-0.745	-2.399	0.005
61	A	69	LYS	1	0.935	0.964	5.369	0.848	0.953	-0.001	-0.001	-0.103	0.000
62	A	70	PHE	0	0.012	0.013	5.292	-0.379	-0.379	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.004	-0.010	7.109	-0.219	-0.219	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.001	0.007	9.567	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.001	-0.016	10.120	0.303	0.303	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.903	0.954	12.261	-1.289	-1.289	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.971	0.985	14.444	-0.989	-0.989	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.993	-0.991	16.345	0.778	0.778	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.061	0.043	19.460	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.040	-0.045	18.291	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.007	0.031	14.091	0.050	0.050	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.056	-0.032	10.932	-0.303	-0.303	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.047	0.026	10.441	0.230	0.230	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.038	-0.035	5.902	-0.557	-0.557	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.024	-0.014	6.586	0.343	0.343	0.000	0.000	0.000	0.000
76	A	84	LEU	0	-0.005	-0.012	2.382	-1.785	-0.636	4.636	-1.229	-4.555	0.011
77	A	85	GLU	-1	-0.833	-0.922	3.689	-3.156	-2.127	0.017	-0.305	-0.740	-0.001
78	A	86	TYR	0	-0.005	-0.003	2.169	-25.912	-18.822	6.096	-5.588	-7.598	-0.030
79	A	87	CYS	0	-0.009	-0.006	1.784	-6.677	-12.248	13.593	-3.933	-4.089	0.032
80	A	88	SER	0	0.004	-0.007	2.661	-3.397	-0.998	1.591	-1.281	-2.708	-0.011
81	A	89	GLY	0	0.066	0.035	4.045	-1.216	-0.961	0.083	0.148	-0.487	-0.001
82	A	90	GLY	0	-0.011	-0.016	2.646	-2.985	-1.452	3.646	-2.249	-2.930	0.001
83	A	91	GLU	-1	-0.886	-0.959	2.255	-28.369	-27.805	7.436	-1.437	-6.563	-0.040
84	A	92	LEU	0	-0.035	-0.035	4.875	1.184	1.342	-0.001	-0.010	-0.148	0.000
85	A	93	PHE	0	-0.065	-0.040	6.541	1.072	1.072	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.846	-0.921	4.276	-8.198	-7.871	0.000	-0.022	-0.305	0.000
87	A	95	ARG	1	0.756	0.886	7.383	1.772	1.772	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.099	-0.037	10.850	0.478	0.478	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.873	-0.924	12.410	-1.720	-1.720	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.004	-0.012	12.180	0.120	0.120	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.944	-0.992	15.269	-0.894	-0.894	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.065	-0.025	17.310	0.181	0.181	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.011	0.000	17.023	0.080	0.080	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.038	-0.013	13.923	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.001	0.007	17.724	0.064	0.064	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.786	-0.890	20.118	-0.608	-0.608	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.009	-0.004	22.042	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.852	-0.922	16.798	-0.652	-0.652	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.024	0.001	17.369	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.074	-0.062	18.355	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.857	0.935	14.061	0.596	0.596	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.012	-0.008	12.724	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.009	-0.004	15.578	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.033	-0.010	17.690	0.079	0.079	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.038	0.017	14.522	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.024	0.027	12.138	0.088	0.088	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.043	-0.036	14.774	0.199	0.199	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.012	0.005	16.788	0.127	0.127	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.059	0.029	13.682	0.122	0.122	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.001	-0.014	14.134	0.206	0.206	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.035	-0.028	15.864	0.125	0.125	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.008	0.000	13.556	0.127	0.127	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.015	-0.009	11.368	0.126	0.126	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.051	-0.044	15.390	0.054	0.054	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.016	0.009	18.395	0.012	0.012	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.083	-0.033	14.667	0.007	0.007	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.039	-0.016	18.051	0.098	0.098	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.014	-0.002	12.209	0.079	0.079	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.076	-0.055	14.523	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	128	HIS	0	-0.002	-0.032	6.494	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.782	0.869	10.543	-0.503	-0.503	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.818	-0.911	8.430	-1.373	-1.373	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.029	0.034	8.618	-0.469	-0.469	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.909	0.956	5.922	4.463	4.463	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.026	0.009	7.819	-0.406	-0.406	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.772	-0.897	4.165	-6.123	-5.878	0.000	-0.015	-0.230	0.000
127	A	135	ASN	0	-0.093	-0.038	3.099	-9.173	-7.614	0.092	-0.575	-1.076	-0.005
128	A	136	LEU	0	-0.096	-0.037	4.757	1.816	1.979	-0.001	-0.006	-0.157	0.000
129	A	137	LEU	0	0.051	0.033	2.332	-5.003	-2.668	5.948	-1.404	-6.880	0.003
130	A	138	LEU	0	-0.029	-0.003	6.170	0.845	0.845	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.817	-0.896	5.831	0.969	0.969	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.831	-0.930	7.437	1.380	1.380	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.792	0.894	9.071	-0.360	-0.360	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.795	-0.900	9.364	-0.220	-0.220	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.096	-0.047	10.797	-0.290	-0.290	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.032	0.033	10.125	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.818	0.903	7.090	1.011	1.011	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.012	-0.007	7.688	-0.911	-0.911	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.021	-0.017	3.061	-2.604	-0.350	0.678	-0.827	-2.105	0.002
140	A	148	ASP	-1	-0.777	-0.885	2.332	6.764	8.051	6.874	-3.471	-4.689	0.012
141	A	149	PHE	0	0.004	-0.011	3.033	-1.093	-6.452	0.343	5.817	-0.801	0.001
142	A	150	GLY	0	0.013	0.014	5.203	-1.438	-1.371	-0.001	-0.002	-0.065	0.000
143	A	151	LEU	0	-0.036	-0.023	6.838	-1.217	-1.217	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.043	0.057	8.999	-0.681	-0.681	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.091	-0.077	10.746	0.072	0.072	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.035	0.038	14.048	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.063	-0.042	17.055	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.824	0.932	20.010	-0.272	-0.272	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.079	0.020	21.079	0.067	0.067	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.036	0.014	23.520	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.008	-0.005	26.056	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.902	0.938	26.364	-0.226	-0.226	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.869	-0.942	23.863	0.179	0.179	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.864	0.939	21.169	-0.524	-0.524	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.025	0.017	23.426	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.060	-0.041	17.926	0.068	0.068	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.060	0.015	21.515	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.912	0.966	15.419	-0.749	-0.749	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.000	0.008	19.573	0.009	0.009	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.097	-0.038	14.078	0.082	0.082	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.104	0.054	12.593	0.013	0.013	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.015	-0.013	10.255	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.022	-0.001	12.691	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.037	0.042	14.091	0.110	0.110	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.045	0.000	11.480	0.110	0.110	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.039	-0.017	15.073	0.154	0.154	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.024	0.017	17.275	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.091	0.040	20.614	0.050	0.050	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.835	-0.902	22.864	-0.256	-0.256	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.027	-0.021	18.366	0.063	0.063	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.015	-0.001	20.712	0.025	0.025	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.920	0.972	24.464	0.268	0.268	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.894	0.945	26.766	0.189	0.189	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.918	0.971	26.606	0.048	0.048	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.902	-0.961	25.716	0.126	0.126	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.022	-0.029	20.176	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.023	0.022	23.460	0.031	0.031	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.036	0.004	18.263	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.762	-0.870	19.118	0.050	0.050	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.001	-0.018	20.076	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.029	0.026	16.973	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.714	-0.834	14.432	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.024	0.008	16.534	-0.167	-0.167	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.034	0.009	18.176	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.004	-0.015	14.049	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.051	-0.016	15.222	-0.219	-0.219	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.026	0.008	16.192	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.005	0.008	15.503	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.030	0.009	12.045	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.058	-0.010	14.661	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	199	THR	0	0.002	-0.016	17.983	0.067	0.067	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.017	0.019	14.771	0.043	0.043	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.036	-0.003	14.266	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.016	-0.017	16.507	0.106	0.106	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.021	-0.007	19.670	0.091	0.091	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.035	0.014	16.891	0.046	0.046	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.898	-0.960	17.658	-1.172	-1.172	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.024	-0.016	13.926	0.077	0.077	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.017	-0.001	18.154	0.087	0.087	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.045	0.003	20.193	0.119	0.119	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.867	-0.925	19.301	-1.222	-1.222	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.059	-0.061	18.964	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.029	0.004	20.145	0.045	0.045	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.023	0.022	23.195	0.087	0.087	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.845	-0.941	26.379	-0.394	-0.394	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.080	-0.039	27.615	0.013	0.013	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.032	-0.003	24.797	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.022	0.002	27.297	0.033	0.033	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.779	-0.887	24.703	-0.708	-0.708	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.067	-0.033	24.467	0.013	0.013	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.034	-0.031	26.503	0.051	0.051	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.798	-0.917	29.436	-0.489	-0.489	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.062	-0.022	26.409	0.014	0.014	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.803	0.911	28.896	0.416	0.416	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.987	-0.985	31.048	-0.346	-0.346	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.891	0.935	32.191	0.353	0.353	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.885	0.977	31.962	0.436	0.436	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.002	-0.022	29.671	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.001	0.009	30.999	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.015	-0.023	29.395	0.003	0.003	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.039	0.005	25.525	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.105	0.041	22.117	0.033	0.033	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.034	0.002	22.862	0.016	0.016	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.876	0.955	26.852	0.626	0.626	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.795	0.906	21.963	1.095	1.095	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.027	0.006	22.774	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.780	-0.883	26.311	-0.403	-0.403	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.010	-0.026	28.510	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.071	-0.034	29.431	0.015	0.015	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.057	0.022	24.538	0.018	0.018	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.061	0.050	25.949	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.007	0.015	27.474	0.013	0.013	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.048	-0.030	23.484	0.038	0.038	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.042	0.018	21.347	0.022	0.022	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.082	-0.071	24.952	0.019	0.019	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.724	0.873	27.536	0.388	0.388	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.009	0.000	21.098	0.040	0.040	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.008	0.008	20.667	0.021	0.021	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.018	0.022	24.446	0.020	0.020	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.867	-0.937	26.349	-0.337	-0.337	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.013	-0.019	27.393	0.035	0.035	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.046	0.016	25.425	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.025	-0.014	27.033	0.024	0.024	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.032	30.109	0.012	0.012	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.753	0.874	22.940	0.331	0.331	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.014	0.014	24.887	0.034	0.034	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.054	0.031	24.988	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.129	0.049	19.582	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.088	-0.076	23.731	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.858	-0.933	26.952	-0.165	-0.165	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.004	0.019	22.215	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.891	0.960	23.233	0.153	0.153	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.947	1.006	26.465	0.140	0.140	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.789	-0.870	27.274	-0.389	-0.389	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.926	0.943	29.212	0.297	0.297	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.014	-0.013	21.477	0.019	0.019	0.000	0.000	0.000	0.000
257	A	265	TYR	0	-0.004	0.002	21.546	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.083	-0.074	26.164	0.015	0.015	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.926	0.980	28.462	0.413	0.413	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.044	-0.022	27.891	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.917	-0.938	25.173	-0.333	-0.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1001:85A)