FMO DATABASE

FMODB ID: PLR9P

Calculation Name: 2BR1-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-[5,6-bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-ylamino]-ethanol

ligand 3-letter code: PFP

PDB ID: 2BR1

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	-3755586.148704
FMO2-HF: Nuclear repulsion	3647985.548962
FMO2-HF: Total energy	-107600.599741
FMO2-MP2: Total energy	-107912.840284

3D Structure

Snapshot

Ligand structure

PFP

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.
-123.135	-82.916	45.918	-23.955	-62.181	-0.002

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

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

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.
-123.135	-82.916	45.918	-23.955	-62.181	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.019

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	0.759	0.866	10.946	-1.912	-1.912	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.835	-0.905	15.043	1.024	1.024	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.042	-0.032	10.296	0.360	0.360	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.012	0.004	10.282	-0.303	-0.303	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.005	0.000	5.979	-0.515	-0.515	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.024	0.019	5.450	0.961	0.961	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.082	-0.050	2.249	-5.956	-1.608	6.105	-2.366	-8.086	0.018
8	A	16	GLY	0	0.051	0.021	2.346	-9.284	-5.194	3.170	-2.652	-4.608	-0.007
9	A	17	GLU	-1	-0.902	-0.954	2.952	-0.065	-0.012	0.216	1.294	-1.563	-0.005
10	A	18	GLY	0	-0.008	-0.013	3.099	-1.301	-0.301	0.138	-0.480	-0.657	-0.003
11	A	19	ALA	0	-0.046	-0.023	5.339	-0.286	-0.227	-0.001	-0.001	-0.057	0.000
12	A	20	TYR	0	-0.034	-0.050	5.906	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.003	-0.020	7.841	0.047	0.047	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.832	-0.855	4.745	0.103	0.249	-0.001	-0.005	-0.141	0.000
15	A	23	VAL	0	-0.018	-0.008	2.187	-2.476	-0.195	4.606	-1.455	-5.431	0.005
16	A	24	GLN	0	-0.050	-0.029	4.185	-0.659	-0.272	0.000	-0.017	-0.370	0.000
17	A	25	LEU	0	0.024	0.013	6.052	1.468	1.468	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.027	-0.014	7.431	-1.179	-1.179	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.060	0.024	9.721	0.505	0.505	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.069	-0.022	12.414	-0.461	-0.461	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.003	0.987	15.102	-0.956	-0.956	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.063	-0.023	18.614	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.007	-0.026	15.541	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.923	-0.954	15.395	0.762	0.762	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.927	-0.945	11.909	2.104	2.104	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.011	0.006	8.103	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.069	-0.040	6.099	0.272	0.272	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.030	0.033	2.700	-2.253	-0.823	1.764	-1.055	-2.140	0.010
29	A	37	VAL	0	-0.050	-0.036	4.781	-0.990	-0.743	0.000	-0.026	-0.221	0.000
30	A	38	LYS	1	0.904	0.951	3.183	-5.157	-4.214	0.050	-0.185	-0.809	0.001
31	A	39	ILE	0	-0.023	-0.022	5.011	-0.263	-0.194	-0.001	-0.004	-0.064	0.000
32	A	40	VAL	0	-0.013	-0.012	8.038	-0.312	-0.312	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.906	-0.966	10.141	0.544	0.544	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.015	0.004	13.484	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.866	0.955	15.639	-0.409	-0.409	0.000	0.000	0.000	0.000
36	A	44	ARG	1	1.013	0.997	9.982	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.003	0.012	13.374	0.034	0.034	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.073	-0.036	15.291	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.876	-0.926	12.009	0.873	0.873	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.007	0.010	14.331	0.020	0.020	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.009	-0.015	14.451	0.159	0.159	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-1.008	-1.017	15.581	1.025	1.025	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.065	0.031	10.100	0.325	0.325	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.100	0.040	8.846	0.214	0.214	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.955	0.974	11.403	-0.978	-0.978	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.865	0.926	13.619	-1.062	-1.062	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.741	-0.854	5.468	4.642	4.642	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.032	-0.002	9.800	0.473	0.473	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.108	-0.062	11.154	0.028	0.028	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.041	0.001	11.184	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.012	-0.001	6.551	0.642	0.642	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.847	0.933	10.260	-2.497	-2.497	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.072	-0.020	13.481	-0.223	-0.223	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.067	-0.015	9.219	-0.300	-0.300	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.047	-0.041	12.421	0.396	0.396	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.036	0.020	12.343	-0.148	-0.148	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.865	-0.923	11.485	1.866	1.866	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.040	-0.028	11.240	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.067	-0.028	8.140	-0.174	-0.174	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.002	0.007	2.763	-2.049	-0.439	0.259	-0.589	-1.280	0.004
61	A	69	LYS	1	0.946	0.985	5.959	-3.073	-3.073	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.029	0.014	6.214	0.696	0.696	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.028	-0.022	6.570	-1.138	-1.138	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.010	-0.011	10.000	-0.644	-0.644	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.006	0.005	10.587	0.630	0.630	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.841	0.920	12.511	-2.166	-2.166	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.973	0.968	14.053	-1.198	-1.198	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.897	-0.936	16.327	1.255	1.255	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.037	0.037	17.978	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.040	-0.045	18.624	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.041	0.039	12.592	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.002	-0.005	11.517	0.206	0.206	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.000	0.011	9.639	0.024	0.024	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.005	-0.003	5.848	-0.267	-0.267	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.041	-0.017	6.650	0.340	0.340	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.033	0.009	2.640	-4.546	-2.051	0.854	-1.108	-2.241	0.013
77	A	85	GLU	-1	-0.788	-0.889	4.262	3.925	4.621	0.001	-0.142	-0.555	0.000
78	A	86	TYR	0	0.014	-0.003	2.113	-10.281	-5.717	7.024	-4.224	-7.363	0.000
79	A	87	CYS	0	-0.045	-0.011	2.078	-12.762	-13.332	8.305	-2.597	-5.137	0.031
80	A	88	SER	0	0.020	-0.013	2.270	-7.357	-5.389	3.442	-1.877	-3.533	-0.026
81	A	89	GLY	0	0.034	0.020	2.841	-7.401	-4.965	0.295	-1.110	-1.621	-0.014
82	A	90	GLY	0	-0.014	0.001	2.731	-3.864	-1.826	3.001	-1.953	-3.086	0.003
83	A	91	GLU	-1	-0.878	-0.959	2.332	-26.141	-22.444	2.148	-0.848	-4.997	-0.045
84	A	92	LEU	0	0.001	-0.015	5.035	0.377	0.471	-0.001	-0.003	-0.090	0.000
85	A	93	PHE	0	-0.050	-0.031	7.016	0.723	0.723	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.853	-0.925	5.774	-7.760	-7.760	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.747	0.860	7.373	3.453	3.453	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.079	-0.026	9.930	0.614	0.614	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.902	-0.941	13.102	-1.930	-1.930	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.006	-0.015	14.082	0.220	0.220	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.965	-0.995	17.176	-1.049	-1.049	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.036	-0.005	18.489	0.162	0.162	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.036	-0.013	17.113	0.126	0.126	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.026	-0.004	13.367	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.020	0.003	16.432	0.163	0.163	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.820	-0.920	18.853	-0.537	-0.537	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.026	-0.001	20.692	0.044	0.044	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.890	-0.931	15.397	-1.030	-1.030	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.034	0.002	17.000	0.047	0.047	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.087	-0.065	18.242	0.099	0.099	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.902	0.955	13.651	0.528	0.528	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.020	-0.006	11.636	0.191	0.191	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.026	-0.001	16.249	0.219	0.219	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.080	-0.049	18.451	0.165	0.165	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.013	0.018	14.538	0.141	0.141	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.032	0.020	12.678	0.272	0.272	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.038	-0.026	15.072	0.207	0.207	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.030	-0.003	16.948	0.096	0.096	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.060	0.028	13.272	0.130	0.130	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.008	-0.013	14.185	0.157	0.157	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.039	-0.033	15.669	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.022	0.031	13.641	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.001	0.000	11.319	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.013	-0.022	15.522	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.009	0.004	18.838	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.060	-0.024	14.913	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.039	-0.009	19.282	0.023	0.023	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.005	-0.013	13.214	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.054	-0.047	15.840	-0.083	-0.083	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.049	0.003	7.157	-0.365	-0.365	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.789	0.871	11.872	-0.701	-0.701	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.819	-0.898	10.099	-0.917	-0.917	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.012	0.012	10.143	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.912	0.942	8.429	2.176	2.176	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.006	0.003	9.695	0.246	0.246	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.805	-0.906	5.374	-3.751	-3.751	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.071	-0.021	4.958	-2.403	-2.144	-0.001	-0.007	-0.252	0.000
128	A	136	LEU	0	-0.083	-0.030	6.027	2.334	2.334	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.048	0.025	2.858	-4.754	-1.364	2.619	-0.959	-5.050	0.002
130	A	138	LEU	0	0.003	0.015	5.826	1.123	1.123	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.817	-0.906	5.372	1.442	1.442	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.871	-0.948	7.406	0.764	0.764	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.866	0.941	8.772	-0.725	-0.725	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.821	-0.878	9.447	-1.940	-1.940	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.124	-0.068	10.842	-0.239	-0.239	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.036	0.030	9.969	0.239	0.239	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.799	0.872	6.718	-2.986	-2.986	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.024	-0.007	7.126	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.007	-0.009	2.435	-2.012	-0.498	1.904	-1.313	-2.106	0.014
140	A	148	ASP	-1	-0.779	-0.881	3.525	-2.359	-1.521	0.021	-0.256	-0.602	0.001
141	A	149	PHE	0	0.015	-0.020	4.352	-2.096	-1.959	0.001	-0.017	-0.121	0.000
142	A	150	GLY	0	0.045	0.036	6.766	-0.513	-0.513	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.008	-0.008	8.438	-0.405	-0.405	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.040	0.056	10.524	-0.274	-0.274	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.121	-0.078	12.264	-0.108	-0.108	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.032	0.037	15.755	0.005	0.005	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.006	-0.003	18.723	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.886	0.949	21.276	-0.786	-0.786	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.028	0.007	22.361	0.100	0.100	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.005	0.001	24.784	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.009	-0.005	26.769	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.961	0.987	27.697	-0.415	-0.415	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.857	-0.909	25.186	0.438	0.438	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.795	0.902	19.807	-0.700	-0.700	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.019	0.018	24.329	0.029	0.029	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.056	-0.038	19.432	0.044	0.044	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.038	0.007	23.212	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.891	0.962	15.822	-0.412	-0.412	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.058	0.032	20.476	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.100	-0.059	15.453	0.108	0.108	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.084	0.067	13.933	0.061	0.061	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.016	-0.002	11.942	-0.191	-0.191	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.000	-0.011	14.815	0.035	0.035	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.064	0.040	15.072	0.105	0.105	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.048	0.001	12.212	0.107	0.107	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.060	-0.013	17.276	0.171	0.171	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.037	0.017	19.263	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.025	0.020	22.260	0.016	0.016	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.793	-0.907	24.301	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.056	-0.010	19.300	0.036	0.036	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.029	0.005	22.646	0.007	0.007	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.813	0.927	25.886	0.242	0.242	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.878	0.940	28.037	0.052	0.052	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.970	0.994	27.747	-0.133	-0.133	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.955	-0.993	26.911	0.251	0.251	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.001	-0.004	21.223	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.009	-0.028	24.825	0.018	0.018	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.024	0.001	19.620	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.886	-0.942	20.136	0.473	0.473	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.002	-0.012	20.715	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.039	0.031	18.158	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.726	-0.850	15.463	0.597	0.597	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.024	-0.005	17.490	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.002	-0.005	19.932	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.001	0.012	15.318	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.028	-0.004	16.319	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.032	0.020	17.252	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.042	-0.007	17.027	-0.072	-0.072	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.047	0.015	13.636	-0.160	-0.160	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.050	-0.021	16.233	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.020	-0.030	19.016	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.018	0.011	15.407	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.037	-0.008	14.867	-0.094	-0.094	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.018	-0.017	17.207	0.008	0.008	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.014	0.011	20.170	0.060	0.060	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.066	0.038	17.333	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.861	-0.931	17.798	-1.144	-1.144	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.018	-0.018	14.215	0.108	0.108	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.027	-0.006	18.544	0.042	0.042	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.043	0.007	20.885	0.089	0.089	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.848	-0.915	19.466	-1.039	-1.039	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.050	-0.053	19.628	0.062	0.062	0.000	0.000	0.000	0.000
203	A	211	PRO	0	0.020	0.036	21.830	0.018	0.018	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.021	-0.026	24.903	0.074	0.074	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.875	-0.968	27.567	-0.261	-0.261	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.092	-0.036	28.252	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.027	0.017	24.474	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.018	-0.009	27.896	0.036	0.036	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.812	-0.911	25.214	-0.635	-0.635	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.068	-0.054	26.092	0.029	0.029	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.052	-0.034	27.706	0.052	0.052	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.786	-0.892	30.057	-0.438	-0.438	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.079	-0.037	28.174	0.006	0.006	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.881	0.949	30.275	0.318	0.318	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.977	-0.986	32.587	-0.288	-0.288	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.869	0.930	33.644	0.246	0.246	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.908	0.982	33.051	0.380	0.380	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.024	-0.023	30.727	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.027	0.024	31.725	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.027	-0.027	30.121	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.012	0.031	25.638	0.037	0.037	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.073	0.027	22.957	0.032	0.032	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.009	-0.020	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.876	0.939	27.627	0.645	0.645	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.786	0.901	22.488	1.140	1.140	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.024	0.012	23.637	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.799	-0.906	26.922	-0.362	-0.362	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.021	-0.027	29.060	0.029	0.029	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.103	-0.054	29.963	0.031	0.031	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.077	0.044	25.423	0.047	0.047	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.042	0.024	26.911	0.020	0.020	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.021	-0.008	28.565	0.024	0.024	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.031	-0.006	24.175	0.044	0.044	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.025	0.001	22.778	0.046	0.046	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.028	-0.020	26.638	0.026	0.026	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.748	0.859	28.796	0.144	0.144	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.025	0.016	22.258	0.043	0.043	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.012	0.007	22.580	0.031	0.031	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.002	0.017	26.142	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.768	-0.897	27.843	-0.198	-0.198	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.025	-0.018	28.870	0.037	0.037	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.042	0.016	26.447	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.022	-0.021	28.053	0.035	0.035	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.063	-0.031	30.867	0.010	0.010	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.702	0.859	23.544	0.057	0.057	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.005	0.016	25.772	0.033	0.033	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.061	0.026	25.497	0.022	0.022	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.090	0.026	19.912	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.030	-0.033	24.127	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.893	-0.959	27.066	0.103	0.103	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.001	0.008	22.794	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.944	0.978	22.355	-0.471	-0.471	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.906	0.988	26.627	-0.168	-0.168	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.786	-0.866	27.923	-0.187	-0.187	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.962	0.974	29.894	0.208	0.208	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.003	0.002	21.954	0.041	0.041	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.047	0.028	22.024	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.079	-0.062	26.584	0.045	0.045	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.913	0.979	28.552	0.337	0.337	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.033	-0.015	27.584	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.911	-0.941	24.171	-0.370	-0.370	0.000	0.000	0.000	0.000

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