FMO DATABASE

FMODB ID: XR48X

Calculation Name: 2BRB-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol

ligand 3-letter code: PFQ

PDB ID: 2BRB

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	-3725232.55059
FMO2-HF: Nuclear repulsion	3617859.535087
FMO2-HF: Total energy	-107373.015503
FMO2-MP2: Total energy	-107684.36206

3D Structure

Snapshot

Ligand structure

PFQ

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.
-105.286	-66.670	42.296	-22.633	-58.277	0.012

Interactive mode: IFIE and PIEDA for fragment #262(A:1277:PFQ)

Summations of interaction energy for fragment #262(A:1277:PFQ)

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.
-105.286	-66.67	42.296	-22.633	-58.277	-0.012

Interaction energy analysis for fragmet #262(A:1277:PFQ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.007

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	0.771	0.863	11.594	-1.462	-1.462	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.852	-0.919	15.049	0.656	0.656	0.000	0.000	0.000	0.000
3	A	11	LEU	0	0.007	-0.001	10.132	0.275	0.275	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.030	0.005	10.630	-0.261	-0.261	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.011	-0.001	6.526	-0.635	-0.635	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.002	0.006	6.029	0.546	0.546	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.024	-0.024	2.101	-5.503	-2.200	7.647	-2.543	-8.407	0.017
8	A	16	GLY	0	0.046	0.024	2.431	-6.701	-3.602	3.161	-2.330	-3.929	-0.005
9	A	17	GLU	-1	-0.959	-0.981	2.892	-2.179	-2.574	0.190	1.366	-1.162	-0.012
10	A	18	GLY	0	-0.001	0.007	5.244	-0.644	-0.568	-0.001	-0.007	-0.068	0.000
11	A	19	ALA	0	-0.037	-0.021	5.975	0.635	0.635	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.028	-0.029	5.097	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.003	-0.016	8.223	0.477	0.477	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.883	-0.919	5.050	-1.308	-1.308	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.002	0.001	2.070	-1.558	0.091	6.544	-1.950	-6.243	0.006
16	A	24	GLN	0	-0.006	0.004	4.129	-1.011	-0.549	0.001	-0.059	-0.404	0.000
17	A	25	LEU	0	0.024	0.016	5.550	1.334	1.334	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.035	-0.019	7.287	-0.909	-0.909	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.064	0.030	9.898	0.407	0.407	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.107	-0.039	12.528	-0.383	-0.383	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.999	0.985	15.183	-0.663	-0.663	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.039	-0.016	18.797	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.018	-0.012	15.968	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.895	-0.939	15.346	0.618	0.618	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-1.006	-0.991	10.963	2.396	2.396	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.004	0.003	8.013	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.015	-0.013	6.344	0.423	0.423	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.047	0.033	2.887	-2.076	-0.530	0.982	-0.756	-1.772	0.007
29	A	37	VAL	0	-0.047	-0.026	4.989	-0.516	-0.292	-0.001	-0.016	-0.207	0.000
30	A	38	LYS	1	0.902	0.953	2.333	-7.279	-5.850	0.467	-0.426	-1.470	0.004
31	A	39	ILE	0	-0.020	-0.004	5.212	0.108	0.168	-0.001	-0.002	-0.057	0.000
32	A	40	VAL	0	0.022	0.009	7.583	-0.463	-0.463	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.808	-0.884	9.932	0.203	0.203	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.057	-0.015	13.601	0.001	0.001	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.827	0.884	15.794	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.893	0.938	19.043	0.029	0.029	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.056	0.054	15.505	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.042	-0.048	16.319	0.054	0.054	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.776	-0.880	9.827	0.568	0.568	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.063	-0.004	13.370	0.193	0.193	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.023	-0.012	14.703	0.128	0.128	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.997	-1.006	16.581	0.759	0.759	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.005	-0.028	12.376	0.121	0.121	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.076	0.061	8.643	0.239	0.239	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.894	0.938	11.490	-0.894	-0.894	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.958	0.975	13.330	-0.900	-0.900	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.783	-0.882	5.472	4.594	4.594	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.029	-0.004	9.832	0.447	0.447	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.097	-0.051	11.395	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.062	0.017	10.871	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.007	-0.012	6.582	0.412	0.412	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.842	0.936	10.275	-1.970	-1.970	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.075	-0.023	13.581	-0.189	-0.189	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.035	-0.003	9.461	-0.231	-0.231	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.026	-0.033	12.627	0.331	0.331	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.041	0.017	12.178	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.922	-0.953	11.385	1.715	1.715	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.008	-0.013	11.223	0.010	0.010	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.062	-0.018	8.379	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.008	0.015	3.022	-1.510	-0.342	0.116	-0.325	-0.959	0.001
61	A	69	LYS	1	0.920	0.975	5.895	-2.598	-2.598	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.024	0.008	6.072	0.488	0.488	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.002	0.010	6.560	-0.596	-0.596	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.016	-0.017	10.203	-0.533	-0.533	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.003	-0.001	10.671	0.269	0.269	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.958	0.982	12.456	-1.796	-1.796	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.916	0.958	13.893	-0.959	-0.959	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.894	-0.943	16.009	0.653	0.653	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.018	0.013	17.955	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.052	-0.047	18.285	0.026	0.026	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.043	0.034	12.721	0.023	0.023	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.032	-0.018	11.669	0.253	0.253	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.027	0.023	9.675	0.008	0.008	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.025	-0.035	6.077	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.023	0.000	6.171	0.484	0.484	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.015	-0.011	2.685	-3.827	-1.388	0.759	-1.045	-2.153	0.012
77	A	85	GLU	-1	-0.823	-0.933	4.084	3.229	3.833	0.001	-0.105	-0.500	0.000
78	A	86	TYR	0	0.015	0.004	2.180	-8.901	-4.005	5.657	-3.758	-6.795	-0.005
79	A	87	CYS	0	-0.025	-0.006	2.294	-10.656	-8.563	4.040	-1.816	-4.317	0.021
80	A	88	SER	0	0.019	-0.008	2.257	-5.080	-3.889	4.184	-1.902	-3.472	-0.023
81	A	89	GLY	0	0.017	0.019	2.758	-4.747	-2.892	0.485	-0.984	-1.356	-0.015
82	A	90	GLY	0	0.001	0.019	3.142	-2.531	-0.547	0.755	-0.814	-1.925	0.003
83	A	91	GLU	-1	-0.884	-0.968	2.232	-23.422	-19.702	2.865	-2.362	-4.222	-0.043
84	A	92	LEU	0	-0.016	-0.023	5.223	0.548	0.626	-0.001	-0.002	-0.075	0.000
85	A	93	PHE	0	-0.035	-0.029	7.227	0.541	0.541	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.879	-0.936	6.265	-5.548	-5.548	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.810	0.904	9.451	1.599	1.599	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.068	-0.011	11.681	0.396	0.396	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.902	-0.951	14.215	-1.535	-1.535	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.009	-0.017	15.424	0.147	0.147	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.963	-1.003	17.764	-0.745	-0.745	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.059	-0.034	20.052	0.117	0.117	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.030	-0.002	18.066	0.085	0.085	0.000	0.000	0.000	0.000
94	A	102	MET	0	0.025	0.030	14.097	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.006	-0.001	18.457	0.094	0.094	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.822	-0.920	20.691	-0.240	-0.240	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.017	-0.004	21.973	0.030	0.030	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.913	-0.942	16.988	-0.426	-0.426	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.045	0.007	17.653	0.052	0.052	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.084	-0.064	18.661	0.081	0.081	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.916	0.974	13.877	0.030	0.030	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.039	0.007	12.826	0.153	0.153	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.030	0.002	15.938	0.163	0.163	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.080	-0.055	18.215	0.125	0.125	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.005	-0.001	14.650	0.118	0.118	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.033	0.024	12.873	0.229	0.229	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.030	-0.021	15.262	0.159	0.159	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.049	-0.011	16.842	0.058	0.058	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.058	0.028	13.481	0.094	0.094	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.009	-0.006	14.379	0.116	0.116	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.038	-0.024	15.840	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.002	0.028	13.716	0.035	0.035	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.004	-0.002	11.336	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.024	-0.030	15.621	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.004	0.002	18.939	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.057	-0.014	16.080	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.029	-0.012	19.300	0.015	0.015	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.038	-0.028	12.391	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.024	-0.045	15.872	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.025	-0.009	7.341	-0.474	-0.474	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.798	0.870	11.849	-0.628	-0.628	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.815	-0.902	9.882	-0.918	-0.918	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.012	0.013	10.081	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.913	0.944	8.321	2.073	2.073	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.007	0.008	9.527	0.165	0.165	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.801	-0.909	5.248	-2.951	-2.951	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.057	-0.016	4.631	-2.609	-2.300	-0.001	-0.010	-0.298	0.000
128	A	136	LEU	0	-0.101	-0.035	6.187	2.232	2.232	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.046	0.024	2.648	-4.655	-1.303	3.316	-1.076	-5.592	0.002
130	A	138	LEU	0	0.000	0.007	6.181	0.811	0.811	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.811	-0.900	5.609	1.844	1.844	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.890	-0.955	7.496	1.290	1.290	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.865	0.937	8.788	-0.987	-0.987	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.849	-0.912	9.948	-0.706	-0.706	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.131	-0.080	11.060	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.035	0.023	10.014	0.290	0.290	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.824	0.908	6.661	-2.627	-2.627	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.027	-0.010	7.433	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.015	-0.018	2.577	-1.842	0.029	1.073	-1.146	-1.798	0.014
140	A	148	ASP	-1	-0.811	-0.909	3.258	-2.751	-1.320	0.056	-0.542	-0.945	0.004
141	A	149	PHE	0	0.019	-0.006	4.214	-2.541	-2.369	0.002	-0.023	-0.151	0.000
142	A	150	GLY	0	0.052	0.029	6.685	-0.498	-0.498	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.011	-0.008	8.324	-0.440	-0.440	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.033	0.057	10.440	-0.263	-0.263	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.114	-0.087	12.186	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.024	0.034	15.662	0.005	0.005	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.003	0.008	18.666	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.885	0.963	21.246	-0.733	-0.733	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.044	0.016	22.405	0.048	0.048	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.000	-0.001	24.784	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.023	-0.012	26.879	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.952	0.976	27.875	-0.376	-0.376	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.867	-0.921	25.348	0.410	0.410	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.813	0.902	19.700	-0.607	-0.607	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.021	0.017	24.210	0.025	0.025	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.060	-0.029	19.349	0.026	0.026	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.037	0.006	23.194	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.898	0.966	15.735	-0.347	-0.347	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.054	0.030	20.424	0.008	0.008	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.100	-0.060	15.080	0.049	0.049	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.077	0.062	13.763	0.069	0.069	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.006	-0.009	12.776	-0.242	-0.242	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.016	-0.001	15.196	0.068	0.068	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.058	0.033	15.778	0.099	0.099	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.038	0.003	12.395	0.114	0.114	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.044	-0.010	17.179	0.155	0.155	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.040	0.015	19.361	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.024	0.009	22.324	0.003	0.003	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.778	-0.876	24.534	0.019	0.019	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.036	0.000	19.345	0.025	0.025	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.036	0.014	23.055	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.834	0.925	25.875	0.168	0.168	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.862	0.928	28.039	0.026	0.026	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.968	0.991	27.610	-0.105	-0.105	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.955	-0.989	26.893	0.213	0.213	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.015	-0.006	21.002	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.011	-0.022	24.739	0.010	0.010	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.026	-0.003	19.671	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.882	-0.946	20.267	0.483	0.483	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.017	-0.004	20.964	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.018	0.017	18.309	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.687	-0.815	15.709	0.640	0.640	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.030	0.001	17.609	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.017	0.000	20.044	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.014	0.002	15.452	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.033	-0.014	16.516	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.021	0.013	17.468	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.039	-0.011	17.016	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.049	0.016	13.519	-0.122	-0.122	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.038	-0.016	16.059	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.028	-0.027	18.977	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.007	0.010	15.310	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.027	-0.009	14.898	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.016	-0.012	17.235	0.018	0.018	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.018	0.008	20.259	0.037	0.037	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.047	0.032	17.525	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.890	-0.936	18.243	-0.832	-0.832	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.012	-0.014	14.842	0.073	0.073	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.026	-0.003	18.885	0.035	0.035	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.038	-0.003	21.333	0.065	0.065	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.847	-0.913	20.312	-0.845	-0.845	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.058	-0.054	20.355	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.024	0.025	22.073	0.020	0.020	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.057	-0.051	25.110	0.058	0.058	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.810	-0.912	28.133	-0.203	-0.203	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.050	-0.018	29.586	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.010	0.014	26.096	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.048	0.014	28.716	0.031	0.031	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.837	-0.925	25.926	-0.493	-0.493	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.076	-0.042	26.393	0.032	0.032	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.026	-0.021	28.166	0.043	0.043	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.813	-0.912	30.820	-0.307	-0.307	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.076	-0.028	28.283	0.008	0.008	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.795	0.884	30.535	0.210	0.210	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.953	-0.975	32.905	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.849	0.929	33.447	0.141	0.141	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.909	0.977	33.229	0.273	0.273	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.008	-0.019	30.770	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.029	0.020	31.692	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.013	-0.025	30.115	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.052	-0.039	26.248	0.012	0.012	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.135	0.087	23.629	0.007	0.007	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.005	-0.015	24.384	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.859	0.937	27.721	0.452	0.452	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.793	0.909	23.606	0.745	0.745	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.022	0.019	24.233	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.772	-0.890	26.797	-0.202	-0.202	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.001	-0.022	29.406	0.011	0.011	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.120	-0.062	30.196	0.019	0.019	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.089	0.056	25.416	0.038	0.038	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.048	0.019	26.801	0.008	0.008	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.071	-0.032	28.563	0.015	0.015	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.026	-0.005	24.348	0.029	0.029	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.052	0.017	22.643	0.034	0.034	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.047	-0.031	26.547	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.775	0.895	28.906	0.011	0.011	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.017	0.007	22.405	0.030	0.030	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.016	0.011	22.468	0.021	0.021	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.004	0.012	26.281	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.777	-0.889	27.985	-0.128	-0.128	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.013	-0.021	28.920	0.028	0.028	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.050	0.019	26.634	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.029	-0.022	28.211	0.034	0.034	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.060	-0.027	31.078	0.009	0.009	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.697	0.833	23.813	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.003	0.019	25.946	0.027	0.027	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.073	0.029	25.681	0.017	0.017	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.094	0.030	20.135	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.042	-0.037	24.281	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.892	-0.953	27.146	0.166	0.166	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.000	0.011	22.811	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.941	0.969	22.599	-0.520	-0.520	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.902	0.979	26.866	-0.236	-0.236	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.816	-0.898	28.065	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.946	0.970	30.074	0.070	0.070	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.005	-0.010	21.759	0.035	0.035	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.049	0.034	22.204	0.015	0.015	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.072	-0.050	26.560	0.047	0.047	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.921	0.975	28.757	0.125	0.125	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.024	-0.003	28.134	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.905	-0.936	25.292	-0.111	-0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1277:PFQ)