FMO DATABASE

FMODB ID: X19ZX

Calculation Name: 2XEY-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 3-(1h-indol-3-yl)-6-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazine

ligand 3-letter code: YVQ

PDB ID: 2XEY

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	-3711412.090531
FMO2-HF: Nuclear repulsion	3604143.697812
FMO2-HF: Total energy	-107268.392719
FMO2-MP2: Total energy	-107579.310617

3D Structure

Snapshot

Ligand structure

YVQ

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.
-95.862	-61.512	24.664	-14.731	-44.286	-0.044

Interactive mode: IFIE and PIEDA for fragment #262(A:1270:YVQ)

Summations of interaction energy for fragment #262(A:1270:YVQ)

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.
-95.862	-61.512	24.664	-14.731	-44.286	0.044

Interaction energy analysis for fragmet #262(A:1270:YVQ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.026

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	0.786	0.864	12.116	-1.775	-1.775	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.833	-0.929	14.776	1.086	1.086	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.085	-0.019	11.761	-0.074	-0.074	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.023	0.018	10.096	-0.233	-0.233	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.050	0.023	5.837	0.071	0.071	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.028	0.010	8.515	1.118	1.118	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.085	-0.037	2.528	-6.495	-1.728	4.811	-1.838	-7.740	0.014
8	A	16	GLY	0	0.009	0.001	3.787	-5.367	-4.189	0.036	-0.287	-0.928	0.000
9	A	17	GLU	-1	-0.812	-0.906	4.526	-1.254	-0.924	0.000	-0.023	-0.307	0.000
10	A	18	GLY	0	0.021	0.001	6.364	-0.942	-0.942	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.045	-0.024	7.175	0.983	0.983	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.047	-0.045	9.131	0.155	0.155	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.014	-0.004	6.464	0.698	0.698	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.847	-0.911	6.079	-1.206	-1.206	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.027	-0.014	2.684	-0.598	1.700	3.180	-0.998	-4.480	0.008
16	A	24	GLN	0	-0.042	0.000	5.950	-1.598	-1.412	-0.001	-0.002	-0.183	0.000
17	A	25	LEU	0	-0.015	0.000	5.710	0.858	0.858	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.070	-0.037	7.366	-1.107	-1.107	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.065	0.049	9.784	0.398	0.398	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.097	-0.036	12.423	-0.402	-0.402	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.044	1.019	15.287	-0.919	-0.919	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.084	-0.038	18.833	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.019	-0.013	16.343	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.911	-0.955	15.616	0.958	0.958	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.987	-0.983	12.294	2.081	2.081	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.013	-0.005	8.295	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.081	-0.047	6.595	0.313	0.313	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.084	0.039	2.734	-1.791	-0.500	0.989	-0.788	-1.492	0.006
29	A	37	VAL	0	-0.019	-0.014	4.590	-0.621	-0.428	-0.001	-0.014	-0.178	0.000
30	A	38	LYS	1	0.883	0.939	3.138	-14.791	-11.885	0.280	-1.291	-1.894	0.014
31	A	39	ILE	0	-0.004	0.000	6.348	-0.503	-0.503	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.036	-0.013	7.583	-0.334	-0.334	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.893	-0.940	10.214	0.389	0.389	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.056	0.051	13.543	-0.248	-0.248	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.938	0.954	15.437	0.077	0.077	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.991	0.977	18.280	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.060	-0.039	20.150	0.018	0.018	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.024	0.015	14.003	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.782	-0.902	12.503	1.083	1.083	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.134	-0.076	15.443	0.046	0.046	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.069	-0.031	18.349	0.080	0.080	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.882	-0.936	16.807	0.454	0.454	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.050	-0.047	10.377	0.007	0.007	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.083	0.050	8.982	0.190	0.190	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.914	0.962	11.560	-0.802	-0.802	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.895	0.936	13.535	-0.746	-0.746	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.788	-0.874	5.653	5.808	5.884	-0.001	-0.001	-0.075	0.000
48	A	56	ILE	0	0.003	0.016	9.983	0.227	0.227	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.127	-0.061	11.273	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.057	0.007	11.541	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.007	-0.023	7.359	0.366	0.366	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.837	0.936	10.675	-1.727	-1.727	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.074	-0.027	13.913	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.034	-0.007	10.067	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.012	-0.014	12.881	0.354	0.354	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.036	0.017	12.781	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.944	-0.971	12.158	1.485	1.485	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.018	-0.024	11.666	0.104	0.104	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.029	-0.012	9.605	-0.148	-0.148	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.015	0.025	3.810	-0.474	-0.101	0.002	-0.042	-0.333	0.000
61	A	69	LYS	1	0.934	0.973	6.723	-2.839	-2.839	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.009	0.015	6.611	0.512	0.512	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.027	-0.023	7.163	-0.461	-0.461	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.000	-0.020	10.457	-0.482	-0.482	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.031	0.007	10.782	0.272	0.272	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.936	0.973	12.658	-2.131	-2.131	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.928	0.973	14.640	-0.826	-0.826	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.898	-0.953	16.482	1.016	1.016	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.009	0.023	17.900	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.080	-0.067	18.226	0.036	0.036	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.031	0.035	13.222	0.016	0.016	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.052	-0.037	11.550	0.201	0.201	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.039	0.034	10.352	0.174	0.174	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.019	-0.011	6.272	-0.382	-0.382	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.065	-0.021	7.331	0.465	0.465	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.026	0.009	2.749	-1.748	-0.717	0.112	-0.173	-0.970	0.000
77	A	85	GLU	-1	-0.787	-0.891	4.678	3.916	4.274	-0.001	-0.037	-0.321	0.000
78	A	86	TYR	0	-0.002	-0.001	2.670	-5.268	-0.235	0.793	-2.039	-3.787	-0.005
79	A	87	CYS	0	-0.037	-0.012	2.264	-11.892	-9.515	4.080	-2.221	-4.237	0.027
80	A	88	SER	0	0.020	-0.012	2.422	-8.903	-5.714	1.603	-1.646	-3.146	-0.026
81	A	89	GLY	0	0.033	-0.018	3.817	-1.535	-1.107	0.005	-0.145	-0.288	-0.001
82	A	90	GLY	0	0.038	0.016	2.706	-2.593	-1.144	3.991	-2.421	-3.019	0.007
83	A	91	GLU	-1	-0.907	-0.962	3.122	-16.753	-16.553	0.157	1.738	-2.095	-0.004
84	A	92	LEU	0	-0.010	-0.026	5.694	-0.099	0.047	-0.001	-0.003	-0.142	0.000
85	A	93	PHE	0	-0.026	-0.029	7.123	0.648	0.648	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.876	-0.936	4.798	-6.695	-6.546	-0.001	-0.004	-0.144	0.000
87	A	95	ARG	1	0.717	0.828	7.494	1.143	1.143	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.061	-0.012	11.042	0.412	0.412	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.868	-0.928	12.963	-1.719	-1.719	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.000	-0.011	14.032	0.155	0.155	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.903	-0.954	16.963	-0.909	-0.909	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.109	-0.054	19.036	0.135	0.135	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.019	-0.006	17.119	0.080	0.080	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.051	-0.017	14.090	0.018	0.018	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.022	0.007	17.953	0.065	0.065	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.835	-0.935	20.371	-0.280	-0.280	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.007	-0.017	22.111	0.022	0.022	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.878	-0.928	16.974	-0.268	-0.268	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.026	0.002	18.097	0.039	0.039	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.083	-0.057	19.356	0.069	0.069	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.954	0.991	14.329	-0.252	-0.252	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.021	0.009	12.687	0.128	0.128	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.034	0.009	16.348	0.112	0.112	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.065	-0.047	19.113	0.101	0.101	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.003	0.002	14.309	0.102	0.102	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.016	0.015	14.446	0.168	0.168	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.033	-0.030	16.399	0.071	0.071	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.044	-0.008	17.380	0.045	0.045	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.033	0.013	14.473	0.076	0.076	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.024	0.002	15.376	0.087	0.087	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.030	-0.015	16.812	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.002	0.018	14.436	0.038	0.038	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.033	-0.006	12.366	0.011	0.011	0.000	0.000	0.000	0.000
114	A	122	HIS	0	0.065	0.035	16.518	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.035	0.017	19.818	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.037	0.012	15.913	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.026	-0.005	19.551	0.014	0.014	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.093	-0.054	13.379	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.108	-0.122	15.988	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.051	0.001	7.585	-0.234	-0.234	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.793	0.852	11.818	-0.230	-0.230	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.843	-0.925	9.009	-2.031	-2.031	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.025	0.021	10.115	-0.197	-0.197	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.918	0.940	8.543	3.436	3.436	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.009	0.003	9.915	0.191	0.191	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.802	-0.894	6.341	-3.731	-3.731	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.112	-0.044	5.368	-2.579	-2.579	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.095	-0.047	7.209	1.913	1.913	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.025	0.003	2.720	-4.794	-1.638	4.360	-1.362	-6.155	0.007
130	A	138	LEU	0	-0.020	0.000	5.859	0.154	0.154	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.762	-0.820	5.698	2.352	2.352	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.847	-0.945	7.428	1.975	1.975	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.831	0.911	9.619	-1.280	-1.280	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.795	-0.855	10.342	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.201	-0.096	11.056	-0.410	-0.410	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.055	0.023	9.808	0.400	0.400	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.784	0.893	7.027	-2.818	-2.818	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.023	-0.010	8.593	-0.269	-0.269	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.033	0.010	3.785	1.736	2.843	0.123	-0.310	-0.920	-0.001
140	A	148	ASP	-1	-0.848	-0.909	3.254	-1.858	0.121	0.147	-0.791	-1.335	-0.002
141	A	149	PHE	0	0.009	-0.027	4.684	-2.536	-2.386	0.001	-0.033	-0.117	0.000
142	A	150	GLY	0	0.020	0.030	6.477	-0.544	-0.544	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.030	0.023	7.983	-0.442	-0.442	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.039	0.071	10.284	-0.232	-0.232	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.090	-0.064	12.170	0.010	0.010	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.006	0.018	15.675	0.011	0.011	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.017	-0.008	18.692	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.886	0.924	21.398	-0.502	-0.502	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.011	0.004	22.203	0.070	0.070	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.021	-0.014	24.828	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.006	-0.002	26.966	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.937	0.982	28.016	-0.263	-0.263	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.859	-0.931	25.117	0.232	0.232	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.846	0.932	22.637	-0.417	-0.417	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.045	0.030	24.252	0.017	0.017	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.043	-0.010	19.276	0.032	0.032	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.024	-0.002	22.884	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.910	0.971	16.655	-0.295	-0.295	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.022	0.012	19.076	0.010	0.010	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.097	-0.052	13.561	0.065	0.065	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.110	0.068	12.647	0.115	0.115	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.007	0.015	11.641	-0.369	-0.369	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.014	-0.022	14.047	0.143	0.143	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.044	0.027	16.236	0.109	0.109	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.059	0.013	13.363	0.174	0.174	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.038	0.007	17.100	0.173	0.173	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.042	0.019	18.503	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.041	0.025	21.803	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.809	-0.906	23.676	-0.216	-0.216	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.020	-0.003	18.775	0.028	0.028	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.023	0.016	21.820	0.008	0.008	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.929	0.979	24.706	0.283	0.283	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.871	0.940	26.949	0.203	0.203	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.982	0.991	26.603	0.017	0.017	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.964	-0.993	26.308	0.058	0.058	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.012	0.011	20.736	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.019	-0.021	24.536	0.010	0.010	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.018	-0.016	19.735	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.880	-0.935	20.254	0.259	0.259	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.004	-0.013	21.513	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.016	0.011	18.469	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.676	-0.777	16.209	0.114	0.114	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.025	0.006	18.547	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.002	0.008	20.118	0.009	0.009	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.023	-0.006	15.829	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.020	-0.010	17.614	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.019	0.007	18.645	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.008	0.003	17.943	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.033	0.008	14.225	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.060	-0.022	16.905	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.027	-0.026	19.628	0.025	0.025	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.028	0.018	15.865	0.008	0.008	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.024	0.007	15.406	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.005	-0.010	17.472	0.046	0.046	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.017	0.007	20.328	0.048	0.048	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.044	0.015	17.282	0.006	0.006	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.841	-0.922	17.863	-1.013	-1.013	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.036	-0.030	15.522	0.067	0.067	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.001	0.000	19.651	0.046	0.046	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.032	0.006	22.490	0.081	0.081	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.863	-0.920	21.491	-1.087	-1.087	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.064	-0.069	20.766	-0.115	-0.115	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.027	0.011	21.864	0.049	0.049	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.029	-0.025	24.915	0.055	0.055	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.829	-0.925	27.825	-0.357	-0.357	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.028	-0.017	29.484	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.050	-0.005	26.964	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.053	0.022	29.346	0.036	0.036	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.824	-0.916	26.701	-0.666	-0.666	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.048	-0.031	27.096	0.037	0.037	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.007	-0.009	29.092	0.052	0.052	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.800	-0.906	31.639	-0.419	-0.419	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.060	-0.021	29.080	0.022	0.022	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.816	0.917	31.255	0.388	0.388	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.980	-0.994	33.494	-0.298	-0.298	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.877	0.943	34.315	0.244	0.244	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.848	0.955	34.301	0.397	0.397	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.013	-0.016	31.274	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.014	0.015	32.489	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.029	-0.036	31.097	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.019	0.020	26.299	0.048	0.048	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.092	0.030	23.357	0.025	0.025	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.002	-0.025	25.113	0.022	0.022	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.861	0.938	28.176	0.513	0.513	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.773	0.898	22.648	0.897	0.897	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.016	0.017	23.876	0.022	0.022	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.783	-0.886	26.958	-0.236	-0.236	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.025	-0.013	29.500	0.002	0.002	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.129	-0.070	30.813	0.017	0.017	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.043	0.024	25.871	0.024	0.024	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.071	0.040	27.451	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.043	-0.014	29.111	0.006	0.006	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.036	-0.015	25.356	0.022	0.022	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.048	0.020	23.343	0.019	0.019	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.068	-0.031	27.313	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.816	0.915	30.157	0.111	0.111	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.016	0.025	23.543	0.026	0.026	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.009	0.002	23.332	0.008	0.008	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.003	0.013	26.771	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.886	-0.960	28.427	-0.292	-0.292	0.000	0.000	0.000	0.000
241	A	249	ASN	0	0.001	-0.004	28.987	0.016	0.016	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.047	0.022	26.584	0.013	0.013	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.047	-0.039	28.292	0.034	0.034	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.079	-0.036	31.349	0.017	0.017	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.697	0.843	24.100	0.208	0.208	0.000	0.000	0.000	0.000
246	A	254	ILE	0	0.003	0.026	27.206	0.031	0.031	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.037	0.008	26.851	0.013	0.013	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.107	0.033	20.940	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.043	-0.037	25.276	0.001	0.001	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.874	-0.958	28.088	0.061	0.061	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.007	0.010	24.209	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.921	0.969	24.265	-0.323	-0.323	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.919	0.978	27.889	-0.114	-0.114	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.800	-0.893	29.194	-0.117	-0.117	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.956	0.973	31.018	0.119	0.119	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.013	-0.002	22.902	0.030	0.030	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.044	0.044	23.247	0.023	0.023	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.082	-0.066	26.836	0.054	0.054	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.880	0.965	29.172	0.152	0.152	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.020	-0.020	28.319	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.896	-0.933	25.921	-0.079	-0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1270:YVQ)