FMO DATABASE

FMODB ID: X6RZX

Calculation Name: 2YER-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-(hydroxymethyl)-8-(1h-pyrrol-2-yl)-2h-[1,2,4]triazolo[4,3-a]quinolin-1-one

ligand 3-letter code: TQ1

PDB ID: 2YER

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	-3747688.969678
FMO2-HF: Nuclear repulsion	3640452.712669
FMO2-HF: Total energy	-107236.257009
FMO2-MP2: Total energy	-107547.445316

3D Structure

Snapshot

Ligand structure

TQ1

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.
-140.057	-117.375	71.527	-31.726	-62.483	0.059

Interactive mode: IFIE and PIEDA for fragment #262(A:1270:TQ1)

Summations of interaction energy for fragment #262(A:1270:TQ1)

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.
-140.057	-117.375	71.527	-31.726	-62.483	-0.059

Interaction energy analysis for fragmet #262(A:1270:TQ1)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.039

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	0.772	0.868	10.842	-1.340	-1.340	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.883	-0.948	14.323	0.720	0.720	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.016	-0.003	11.118	0.330	0.330	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.028	0.026	9.892	-0.241	-0.241	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.013	0.002	5.297	-0.844	-0.844	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.017	0.013	6.459	1.225	1.225	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.112	-0.051	2.577	-6.635	-1.368	5.176	-2.158	-8.284	0.026
8	A	16	GLY	0	0.060	0.019	2.466	-9.815	-7.211	1.369	-1.184	-2.789	-0.006
9	A	17	GLU	-1	-0.936	-0.953	3.327	1.393	1.644	0.017	0.253	-0.521	0.000
10	A	18	GLY	0	0.024	-0.002	3.121	-3.261	-1.994	0.158	-0.615	-0.811	-0.005
11	A	19	ALA	0	-0.060	-0.039	4.542	-0.073	-0.004	0.000	-0.008	-0.060	0.000
12	A	20	TYR	0	-0.076	-0.051	7.955	-0.114	-0.114	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.056	-0.040	7.563	0.187	0.187	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.800	-0.852	6.179	-0.706	-0.706	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.043	-0.029	2.533	-1.922	0.964	1.998	-1.125	-3.759	0.012
16	A	24	GLN	0	-0.017	-0.023	5.687	-1.094	-1.094	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.010	0.017	5.704	1.597	1.597	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.020	-0.014	7.175	-1.223	-1.223	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.055	0.024	9.271	0.355	0.355	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.060	-0.016	11.695	-0.431	-0.431	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.966	0.964	14.786	-0.775	-0.775	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.023	0.006	17.770	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.002	-0.017	15.512	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.928	-0.961	13.721	0.714	0.714	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.959	-0.972	10.823	1.918	1.918	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.001	-0.001	7.238	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.026	-0.021	6.156	0.039	0.039	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.015	0.021	2.473	-1.388	-0.277	2.771	-1.316	-2.565	0.010
29	A	37	VAL	0	-0.027	-0.024	4.430	-1.391	-1.150	0.000	-0.042	-0.199	0.000
30	A	38	LYS	1	0.857	0.930	4.939	-3.164	-3.164	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.013	-0.008	7.129	-0.384	-0.384	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.010	-0.012	9.863	-0.374	-0.374	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.845	-0.932	12.026	0.126	0.126	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.018	-0.027	15.305	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.922	0.957	17.377	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.940	0.985	11.575	0.255	0.255	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.036	0.023	17.747	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.007	0.001	19.291	0.061	0.061	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.885	-0.941	19.426	0.112	0.112	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.011	0.015	14.673	0.082	0.082	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.013	-0.003	16.570	0.122	0.122	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.834	-0.918	18.033	0.500	0.500	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.016	0.001	15.105	0.097	0.097	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.020	0.003	10.566	0.104	0.104	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.818	0.902	13.981	-0.312	-0.312	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.901	0.954	16.071	-0.429	-0.429	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.759	-0.860	7.896	2.356	2.356	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.021	-0.008	12.404	0.205	0.205	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.102	-0.055	13.570	0.013	0.013	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.036	0.006	13.254	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.018	-0.009	8.941	0.249	0.249	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.829	0.925	12.181	-1.124	-1.124	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.073	-0.019	14.733	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.068	-0.018	10.846	-0.129	-0.129	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.034	-0.030	13.212	0.163	0.163	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.039	0.019	12.659	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.928	-0.947	11.973	0.998	0.998	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.011	-0.002	11.759	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.063	-0.023	9.587	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.009	0.017	3.498	-1.035	-0.326	0.017	-0.152	-0.575	0.001
61	A	69	LYS	1	0.928	0.961	6.272	-2.027	-2.027	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.012	0.009	5.888	0.151	0.151	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.023	-0.011	6.233	-0.288	-0.288	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.006	-0.003	9.839	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.016	0.013	10.592	0.229	0.229	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.921	0.968	13.003	-1.064	-1.064	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.944	0.982	15.467	-0.483	-0.483	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.953	-0.975	18.064	0.625	0.625	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.022	0.016	19.693	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.026	-0.034	20.194	0.029	0.029	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.045	0.041	14.642	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.037	-0.033	13.457	0.116	0.116	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.035	0.028	11.572	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.011	-0.019	8.247	-0.245	-0.245	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.032	-0.006	7.198	0.515	0.515	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.032	0.000	3.241	-1.849	-0.743	0.053	-0.291	-0.867	0.001
77	A	85	GLU	-1	-0.786	-0.909	3.933	2.433	2.978	0.001	-0.209	-0.337	-0.001
78	A	86	TYR	0	0.008	0.005	1.880	-20.879	-17.309	13.563	-7.060	-10.072	-0.011
79	A	87	CYS	0	-0.033	-0.008	1.762	-9.750	-16.242	13.925	-3.118	-4.315	0.031
80	A	88	SER	0	0.005	-0.010	2.144	-10.225	-8.422	3.466	-2.274	-2.995	-0.029
81	A	89	GLY	0	0.033	0.022	2.871	-4.064	-2.214	0.333	-0.887	-1.296	-0.011
82	A	90	GLY	0	0.020	-0.003	2.492	-1.429	-0.403	6.309	-3.603	-3.731	0.005
83	A	91	GLU	-1	-0.825	-0.914	1.723	-48.500	-50.263	15.905	-4.775	-9.367	-0.097
84	A	92	LEU	0	-0.005	-0.019	5.033	0.036	0.221	0.000	-0.013	-0.172	0.000
85	A	93	PHE	0	-0.039	-0.025	6.758	0.392	0.392	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.871	-0.934	5.266	-5.863	-5.863	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.692	0.819	6.791	1.300	1.300	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.078	-0.024	10.817	0.357	0.357	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.888	-0.941	13.313	-1.168	-1.168	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.012	-0.005	14.153	0.126	0.126	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.972	-0.988	16.995	-0.856	-0.856	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.086	-0.044	18.987	0.129	0.129	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.037	-0.013	17.249	0.081	0.081	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.028	-0.003	13.835	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.005	0.001	17.355	0.064	0.064	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.809	-0.908	19.738	-0.245	-0.245	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.030	0.000	21.360	0.024	0.024	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.879	-0.931	16.286	-0.287	-0.287	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.043	0.009	17.467	0.042	0.042	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.086	-0.067	18.449	0.062	0.062	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.882	0.949	13.838	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.041	0.005	12.237	0.116	0.116	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.026	0.006	15.898	0.125	0.125	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.049	-0.037	17.795	0.103	0.103	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.004	0.012	14.329	0.104	0.104	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.018	0.011	12.615	0.150	0.150	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.039	-0.025	15.313	0.074	0.074	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.046	-0.005	17.411	0.029	0.029	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.060	0.023	14.650	0.048	0.048	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.020	-0.001	15.273	0.053	0.053	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.040	-0.022	17.149	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.005	0.020	14.853	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.007	-0.002	12.944	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.032	-0.041	17.411	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.015	-0.002	20.575	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.043	-0.014	16.613	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.050	-0.014	21.265	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.010	-0.012	15.064	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.051	-0.053	17.279	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.010	-0.023	8.376	-0.341	-0.341	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.812	0.876	13.117	-0.229	-0.229	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.802	-0.880	9.833	-1.018	-1.018	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.017	0.014	9.535	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.904	0.939	6.932	2.238	2.238	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.009	0.011	7.954	0.386	0.386	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.797	-0.908	4.092	-3.031	-2.966	-0.001	-0.011	-0.054	0.000
127	A	135	ASN	0	-0.092	-0.034	2.970	-0.920	0.197	0.287	-0.395	-1.009	-0.002
128	A	136	LEU	0	-0.070	-0.037	5.187	1.020	1.146	-0.001	-0.004	-0.122	0.000
129	A	137	LEU	0	0.018	0.017	2.621	-6.827	-3.043	6.102	-2.353	-7.534	0.015
130	A	138	LEU	0	-0.013	0.009	5.694	-0.232	-0.232	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.793	-0.886	5.326	1.475	1.475	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.834	-0.929	7.391	0.808	0.808	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.794	0.892	8.410	-0.995	-0.995	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.762	-0.845	9.127	-0.297	-0.297	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.102	-0.054	10.642	-0.261	-0.261	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.025	0.016	9.955	0.290	0.290	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.819	0.898	7.181	-2.121	-2.121	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.021	-0.011	8.042	0.373	0.373	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.037	0.018	3.130	0.356	1.415	0.080	-0.375	-0.764	0.002
140	A	148	ASP	-1	-0.767	-0.866	4.496	-0.617	-0.321	-0.001	-0.011	-0.285	0.000
141	A	149	PHE	0	0.036	-0.006	5.995	-0.951	-0.951	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.025	0.022	8.690	-0.240	-0.240	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.001	-0.004	10.431	-0.197	-0.197	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.025	0.054	12.451	-0.118	-0.118	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.072	-0.066	14.060	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.036	0.036	17.665	0.014	0.014	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.022	-0.012	20.431	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.881	0.956	23.058	-0.393	-0.393	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.036	0.016	24.320	0.052	0.052	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.018	0.005	26.747	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.008	-0.003	27.891	0.012	0.012	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.884	0.935	29.551	-0.232	-0.232	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.818	-0.880	26.695	0.184	0.184	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.775	0.901	22.134	-0.282	-0.282	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.041	0.031	26.442	0.009	0.009	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.081	-0.044	20.738	0.024	0.024	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.087	0.020	24.143	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.848	0.937	20.169	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.047	0.028	20.715	0.018	0.018	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.080	-0.033	15.618	0.019	0.019	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.104	0.060	13.390	0.063	0.063	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.022	-0.022	11.168	-0.210	-0.210	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.006	-0.009	13.597	0.046	0.046	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.065	0.033	14.676	0.093	0.093	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.026	-0.003	11.356	0.123	0.123	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.065	-0.010	15.781	0.131	0.131	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.039	0.009	18.209	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.052	0.032	21.456	0.003	0.003	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.806	-0.901	24.073	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.017	0.005	19.455	0.024	0.024	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.003	0.011	22.138	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.965	0.994	25.744	0.149	0.149	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.813	0.897	27.931	0.079	0.079	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.991	0.986	27.876	0.045	0.045	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.949	-0.975	27.665	0.059	0.059	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.021	-0.013	22.005	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.005	-0.025	26.033	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.025	0.003	21.072	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.869	-0.939	20.990	0.222	0.222	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.013	-0.006	21.251	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.036	0.035	18.176	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.707	-0.828	16.098	0.249	0.249	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.035	-0.009	17.385	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.011	0.003	18.779	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.000	0.016	14.403	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.024	-0.010	15.429	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.024	0.017	16.484	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.016	0.006	15.428	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.027	0.009	11.949	-0.110	-0.110	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.035	-0.008	14.526	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.012	-0.027	17.620	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.008	0.000	14.251	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.032	-0.011	14.109	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.019	-0.014	16.275	0.017	0.017	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.008	0.013	19.292	0.033	0.033	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.051	0.038	16.581	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.831	-0.902	17.581	-0.820	-0.820	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.038	-0.026	13.715	0.088	0.088	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.015	-0.005	17.871	0.031	0.031	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.038	0.002	20.276	0.071	0.071	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.855	-0.918	19.645	-0.832	-0.832	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.040	-0.051	19.559	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.020	0.018	20.921	0.026	0.026	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.007	-0.018	24.013	0.043	0.043	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.940	-0.987	26.754	-0.244	-0.244	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.044	-0.023	29.187	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.033	0.021	25.151	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.025	-0.007	27.623	0.026	0.026	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.802	-0.906	25.041	-0.489	-0.489	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.017	-0.012	25.264	0.030	0.030	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.050	-0.033	26.829	0.041	0.041	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.817	-0.901	29.174	-0.336	-0.336	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.070	-0.027	26.592	0.011	0.011	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.910	0.965	28.910	0.287	0.287	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.997	-1.004	31.158	-0.226	-0.226	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.867	0.929	32.010	0.203	0.203	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.926	0.986	31.684	0.287	0.287	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.032	-0.030	29.019	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.027	0.010	30.482	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.005	-0.006	29.429	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.006	0.013	24.894	0.035	0.035	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.085	0.041	21.576	0.019	0.019	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.034	-0.003	22.526	0.016	0.016	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.882	0.951	26.309	0.479	0.479	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.735	0.863	21.860	0.753	0.753	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.035	0.003	22.354	0.004	0.004	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.789	-0.895	25.970	-0.194	-0.194	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.021	-0.025	28.066	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.100	-0.030	29.391	0.016	0.016	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.059	0.031	24.287	0.024	0.024	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.022	0.017	25.612	0.003	0.003	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.034	-0.021	27.206	0.008	0.008	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.029	-0.006	23.433	0.021	0.021	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.037	0.010	21.083	0.021	0.021	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.012	-0.010	24.886	0.002	0.002	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.763	0.884	27.740	0.085	0.085	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.019	0.003	21.290	0.024	0.024	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.031	-0.003	20.765	0.011	0.011	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.002	0.014	24.727	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.889	-0.957	27.010	-0.186	-0.186	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.034	-0.027	28.134	0.016	0.016	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.049	0.022	26.301	0.007	0.007	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.058	-0.044	27.922	0.020	0.020	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.046	-0.016	30.985	0.010	0.010	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.699	0.839	23.291	0.112	0.112	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.024	0.013	25.418	0.023	0.023	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.073	0.030	25.683	0.009	0.009	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.082	0.023	20.505	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.042	-0.035	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.861	-0.940	27.862	0.052	0.052	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.010	-0.001	22.380	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.938	0.971	23.485	-0.292	-0.292	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.907	0.980	27.040	-0.079	-0.079	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.790	-0.874	27.383	-0.098	-0.098	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.950	0.967	29.441	0.073	0.073	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.012	-0.016	21.304	0.023	0.023	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.043	0.021	21.806	0.008	0.008	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.066	-0.044	26.102	0.037	0.037	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.909	0.977	28.424	0.152	0.152	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.022	-0.003	27.958	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.922	-0.943	24.503	-0.121	-0.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1270:TQ1)