FMO DATABASE

FMODB ID: PKZ3X

Calculation Name: 2X8D-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one

ligand 3-letter code: X8D

PDB ID: 2X8D

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	-3689124.446996
FMO2-HF: Nuclear repulsion	3582170.811747
FMO2-HF: Total energy	-106953.635249
FMO2-MP2: Total energy	-107263.761178

3D Structure

Snapshot

Ligand structure

X8D

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.
-77.906	-62.869	41.073	-18.302	-37.807	-0.009

Interactive mode: IFIE and PIEDA for fragment #262(A:1282:X8D)

Summations of interaction energy for fragment #262(A:1282:X8D)

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.
-77.906	-62.869	41.073	-18.302	-37.807	0.009

Interaction energy analysis for fragmet #262(A:1282:X8D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.016

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	0.763	0.863	10.811	-1.033	-1.033	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.833	-0.904	14.860	0.531	0.531	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.044	-0.025	11.008	0.192	0.192	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.007	-0.005	10.128	-0.193	-0.193	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.028	0.019	5.220	0.489	0.489	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.051	0.042	6.910	0.847	0.847	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.084	-0.035	2.330	-4.658	-1.448	4.368	-1.411	-6.167	0.010
8	A	16	GLY	0	0.049	0.023	2.334	-9.595	-7.002	2.366	-1.953	-3.007	0.000
9	A	17	GLU	-1	-0.955	-0.982	3.384	1.446	1.015	0.016	0.732	-0.316	0.001
10	A	18	GLY	0	0.017	0.010	6.124	-0.492	-0.492	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.054	-0.013	8.243	0.340	0.340	0.000	0.000	0.000	0.000
12	A	20	TYR	0	0.007	-0.006	3.606	0.339	0.851	0.007	-0.109	-0.410	-0.001
13	A	21	GLY	0	-0.004	-0.018	8.543	0.228	0.228	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.846	-0.893	6.329	-0.301	-0.301	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.027	-0.018	2.607	-2.554	0.433	1.948	-1.224	-3.711	0.014
16	A	24	GLN	0	-0.027	-0.044	5.480	-1.383	-1.383	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.019	0.015	6.096	1.445	1.445	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.036	-0.023	7.559	-0.694	-0.694	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.078	0.039	9.601	0.193	0.193	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.087	-0.031	12.390	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.004	0.986	14.709	-0.495	-0.495	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.063	-0.023	18.300	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.026	-0.012	15.323	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.928	-0.950	15.334	0.367	0.367	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.969	-0.979	10.454	1.334	1.334	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.012	0.007	8.036	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.029	-0.022	5.845	0.070	0.070	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.044	0.026	2.793	-1.551	-0.173	1.393	-0.815	-1.957	0.006
29	A	37	VAL	0	-0.040	-0.022	4.662	-0.685	-0.475	0.000	-0.019	-0.191	0.000
30	A	38	LYS	1	0.867	0.935	5.194	-4.091	-4.091	0.000	0.000	0.000	0.000
31	A	39	ILE	0	0.006	0.000	6.922	-0.621	-0.621	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.005	-0.007	9.347	-0.279	-0.279	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.885	-0.958	11.610	0.359	0.359	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.044	-0.047	14.942	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.943	0.964	16.920	-0.352	-0.352	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.935	0.997	12.875	-0.297	-0.297	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.015	0.000	16.941	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.027	0.006	18.595	0.056	0.056	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.849	-0.916	18.797	0.269	0.269	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.077	-0.012	14.498	0.119	0.119	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.026	-0.001	16.148	0.139	0.139	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.976	-0.996	18.250	0.494	0.494	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.026	0.016	14.346	0.062	0.062	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.029	0.014	10.747	0.103	0.103	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.936	0.976	14.095	-0.454	-0.454	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.896	0.937	16.360	-0.568	-0.568	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.778	-0.868	8.225	2.919	2.919	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.014	-0.002	12.046	0.212	0.212	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.122	-0.074	13.192	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.055	0.017	13.181	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.031	0.006	8.609	0.134	0.134	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.878	0.952	11.987	-1.087	-1.087	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.077	-0.023	14.931	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.063	-0.018	10.881	-0.153	-0.153	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.054	-0.042	13.028	0.152	0.152	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.046	0.027	12.397	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.882	-0.933	11.498	0.805	0.805	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.024	-0.025	11.137	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.063	-0.027	9.684	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.010	0.017	3.615	-1.023	-0.296	0.017	-0.208	-0.536	0.001
61	A	69	LYS	1	0.944	0.981	6.206	-1.122	-1.122	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.017	0.008	6.299	0.305	0.305	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.027	-0.025	6.360	-0.448	-0.448	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.005	0.005	10.396	-0.328	-0.328	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.064	-0.037	11.080	0.262	0.262	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.904	0.960	13.161	-1.154	-1.154	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.906	0.952	15.126	-0.587	-0.587	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.868	-0.933	17.715	0.669	0.669	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.005	0.006	19.979	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.015	-0.018	19.850	0.028	0.028	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.049	0.049	14.550	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.007	-0.011	13.206	0.069	0.069	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.005	0.005	11.190	0.080	0.080	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.008	-0.016	7.936	-0.345	-0.345	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.014	0.004	7.403	0.732	0.732	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.018	-0.007	3.477	-1.637	-0.680	0.063	-0.305	-0.715	0.002
77	A	85	GLU	-1	-0.742	-0.864	4.042	0.616	1.396	0.000	-0.439	-0.340	-0.001
78	A	86	TYR	0	0.006	0.019	1.701	-18.578	-21.217	15.500	-6.645	-6.215	-0.043
79	A	87	CYS	0	-0.036	-0.006	2.084	-9.114	-10.494	8.308	-2.706	-4.222	0.033
80	A	88	SER	0	0.022	-0.008	2.647	-6.485	-4.442	0.570	-0.795	-1.818	-0.013
81	A	89	GLY	0	0.005	0.023	4.992	-1.081	-0.987	-0.001	-0.008	-0.086	0.000
82	A	90	GLY	0	0.020	0.005	2.117	-0.812	-0.750	1.789	-1.002	-0.849	-0.002
83	A	91	GLU	-1	-0.889	-0.958	3.145	-9.476	-8.357	0.074	0.123	-1.316	-0.004
84	A	92	LEU	0	-0.004	-0.016	4.896	0.391	0.502	-0.001	-0.004	-0.106	0.000
85	A	93	PHE	0	-0.040	-0.023	8.025	0.408	0.408	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.874	-0.933	6.220	-4.842	-4.842	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.724	0.855	7.930	1.843	1.843	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.070	-0.018	11.362	0.320	0.320	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.908	-0.949	14.010	-0.944	-0.944	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.012	-0.023	15.600	0.111	0.111	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.947	-0.986	18.460	-0.588	-0.588	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.076	-0.021	20.131	0.089	0.089	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.028	-0.009	17.890	0.061	0.061	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.021	-0.006	13.694	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.001	-0.001	18.301	0.066	0.066	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.795	-0.900	20.062	-0.231	-0.231	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.016	-0.002	21.886	0.016	0.016	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.862	-0.922	16.725	-0.389	-0.389	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.035	0.007	17.275	0.013	0.013	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.088	-0.069	18.411	0.045	0.045	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.889	0.953	14.374	0.108	0.108	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.016	-0.005	12.503	0.090	0.090	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.030	0.001	15.962	0.099	0.099	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.058	-0.041	18.583	0.075	0.075	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.012	0.013	14.363	0.077	0.077	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.033	0.023	14.544	0.123	0.123	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.036	-0.021	16.240	0.093	0.093	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.047	-0.012	16.963	0.043	0.043	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.060	0.026	14.555	0.054	0.054	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.005	-0.006	15.377	0.069	0.069	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.037	-0.024	17.560	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.013	0.027	14.944	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.005	-0.002	13.288	0.005	0.005	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.017	-0.026	17.457	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.011	0.000	20.859	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.068	-0.026	16.775	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.042	-0.012	21.258	0.017	0.017	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.011	-0.014	15.363	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.041	-0.040	18.126	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.016	-0.011	9.340	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.809	0.880	13.914	-0.357	-0.357	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.820	-0.896	10.918	-0.446	-0.446	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.018	0.017	11.291	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.900	0.932	9.026	1.053	1.053	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.007	0.008	10.562	0.164	0.164	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.814	-0.909	6.195	-1.873	-1.873	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.087	-0.031	5.582	-0.462	-0.462	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.079	-0.042	7.500	1.017	1.017	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.038	0.024	2.574	-4.199	-1.930	4.653	-1.411	-5.511	0.005
130	A	138	LEU	0	-0.012	0.002	5.594	0.603	0.603	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.808	-0.908	5.866	1.002	1.002	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.855	-0.941	7.930	0.479	0.479	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.823	0.913	9.983	-0.693	-0.693	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.795	-0.886	10.638	-0.650	-0.650	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.119	-0.055	11.357	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.031	0.023	9.865	0.148	0.148	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.778	0.870	6.574	-1.246	-1.246	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.014	-0.003	8.139	0.063	0.063	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.028	0.012	3.865	1.415	1.850	0.003	-0.103	-0.334	0.001
140	A	148	ASP	-1	-0.854	-0.920	5.082	0.445	0.445	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.010	-0.018	6.758	-0.968	-0.968	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.027	0.022	9.204	-0.227	-0.227	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.023	-0.015	10.712	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.032	0.054	13.068	-0.144	-0.144	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.087	-0.058	14.842	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.006	0.018	18.490	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.023	-0.011	20.987	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.874	0.953	23.679	-0.386	-0.386	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.016	0.001	24.490	0.043	0.043	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.008	-0.007	26.926	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.000	-0.002	29.065	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.937	0.973	30.029	-0.212	-0.212	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.841	-0.901	27.569	0.217	0.217	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.871	0.938	25.930	-0.345	-0.345	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.038	0.024	26.791	0.011	0.011	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.050	-0.025	21.451	0.021	0.021	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.026	-0.002	24.995	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.927	0.981	17.729	-0.195	-0.195	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.038	0.024	21.629	0.011	0.011	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.120	-0.070	16.408	0.041	0.041	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.096	0.066	14.759	0.024	0.024	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.010	-0.016	13.062	-0.114	-0.114	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.004	-0.007	15.625	0.022	0.022	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.063	0.041	16.420	0.052	0.052	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.042	0.005	13.605	0.051	0.051	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.058	-0.008	18.001	0.084	0.084	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.049	0.014	20.068	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.027	0.016	23.375	0.007	0.007	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.793	-0.894	25.877	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.022	-0.010	20.793	0.015	0.015	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.005	0.011	23.577	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.888	0.957	26.906	0.098	0.098	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.894	0.948	29.266	0.026	0.026	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.982	0.996	28.992	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.965	-0.994	28.578	0.123	0.123	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.008	-0.002	22.879	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.033	-0.035	26.801	0.009	0.009	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.032	0.002	21.941	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.881	-0.944	22.247	0.236	0.236	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.006	-0.006	22.955	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.021	0.022	19.752	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.697	-0.829	17.513	0.304	0.304	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.030	-0.008	19.515	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.003	-0.006	21.140	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.004	0.011	16.691	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.031	-0.009	18.024	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.019	0.015	19.074	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.022	-0.002	18.088	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.046	0.016	14.654	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.055	-0.016	17.311	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.020	-0.032	19.570	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.009	0.011	16.520	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.025	-0.011	14.980	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.022	-0.015	17.353	0.009	0.009	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.004	0.012	20.633	0.030	0.030	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.058	0.040	18.072	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.845	-0.918	19.134	-0.559	-0.559	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.019	-0.017	15.934	0.044	0.044	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.014	-0.006	20.274	0.019	0.019	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.038	0.001	22.613	0.041	0.041	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.836	-0.906	21.595	-0.518	-0.518	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.075	-0.064	21.319	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.014	0.020	22.955	0.011	0.011	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.013	-0.020	26.040	0.035	0.035	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.796	-0.894	29.061	-0.147	-0.147	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.088	-0.030	30.112	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.028	0.001	27.146	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.002	-0.018	29.542	0.018	0.018	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.812	-0.907	27.075	-0.325	-0.325	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.047	-0.033	27.550	0.017	0.017	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.034	-0.024	29.233	0.025	0.025	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.804	-0.895	31.976	-0.218	-0.218	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.070	-0.035	29.431	0.006	0.006	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.756	0.841	31.689	0.149	0.149	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.967	-0.975	33.863	-0.138	-0.138	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.871	0.931	34.961	0.112	0.112	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.917	0.984	34.664	0.187	0.187	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.023	-0.022	32.185	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.030	0.019	33.058	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.036	-0.026	31.994	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.016	0.020	27.397	0.025	0.025	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.069	0.029	24.470	0.016	0.016	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.009	-0.016	25.401	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.890	0.948	28.751	0.316	0.316	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.789	0.896	23.532	0.551	0.551	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.042	0.004	24.403	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.792	-0.888	27.283	-0.175	-0.175	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.035	-0.043	29.458	0.013	0.013	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.118	-0.061	30.075	0.013	0.013	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.095	0.051	25.690	0.023	0.023	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.052	0.038	27.449	0.006	0.006	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.025	-0.017	29.184	0.011	0.011	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.033	-0.008	24.984	0.020	0.020	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.039	0.011	23.398	0.021	0.021	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.036	-0.024	27.485	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.768	0.874	30.430	0.062	0.062	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.023	0.009	23.989	0.022	0.022	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.015	0.010	23.463	0.016	0.016	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.008	0.011	27.383	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.829	-0.919	29.324	-0.092	-0.092	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.009	-0.019	30.254	0.018	0.018	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.051	0.019	28.178	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.043	-0.028	29.846	0.017	0.017	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.055	-0.022	32.830	0.006	0.006	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.710	0.849	25.319	0.024	0.024	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.015	0.016	27.925	0.017	0.017	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.062	0.025	27.777	0.010	0.010	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.082	0.024	21.645	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.032	-0.031	25.917	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.864	-0.942	28.640	0.055	0.055	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.012	0.000	24.724	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.947	0.970	23.448	-0.228	-0.228	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.896	0.978	27.617	-0.071	-0.071	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.794	-0.866	28.853	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.964	0.971	30.421	0.086	0.086	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.047	-0.042	22.018	0.022	0.022	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.049	0.027	22.916	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.064	-0.048	26.546	0.022	0.022	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.901	0.976	28.589	0.133	0.133	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.025	-0.008	27.814	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.906	-0.937	25.288	-0.145	-0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1282:X8D)