FMO DATABASE

FMODB ID: P8QYX

Calculation Name: 2YWP-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

ligand 3-letter code: A42

PDB ID: 2YWP

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	-3746167.162684
FMO2-HF: Nuclear repulsion	3638384.022915
FMO2-HF: Total energy	-107783.139769
FMO2-MP2: Total energy	-108095.231562

3D Structure

Snapshot

Ligand structure

A42

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.
-83.120	-68.848	59.096	-20.484	-52.890	-0.071

Interactive mode: IFIE and PIEDA for fragment #262(A:1:A42)

Summations of interaction energy for fragment #262(A:1:A42)

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.
-83.12	-68.848	59.096	-20.484	-52.89	0.071

Interaction energy analysis for fragmet #262(A:1:A42)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.051

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	0.721	0.838	11.412	-0.150	-0.150	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.827	-0.906	14.273	0.004	0.004	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.023	-0.005	11.114	0.140	0.140	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.004	0.013	9.503	-0.165	-0.165	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.017	0.004	4.949	-0.463	-0.278	-0.001	-0.002	-0.183	0.000
6	A	14	THR	0	0.029	0.016	6.550	0.688	0.688	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.068	-0.016	2.621	-5.836	-0.936	2.723	-1.720	-5.903	0.018
8	A	16	GLY	0	0.054	0.030	2.489	-7.586	-6.089	2.482	-1.450	-2.529	-0.007
9	A	17	GLU	-1	-0.958	-0.991	2.830	0.394	-1.218	0.230	1.662	-0.280	0.001
10	A	18	GLY	0	0.033	0.025	6.554	0.403	0.403	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.060	-0.037	8.128	0.409	0.409	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.089	-0.059	5.580	0.739	0.916	-0.001	-0.004	-0.172	0.000
13	A	21	GLY	0	0.017	0.002	7.691	0.208	0.208	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.898	-0.941	7.094	-1.786	-1.786	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.045	-0.020	2.455	-1.364	0.676	0.906	-0.583	-2.363	0.004
16	A	24	GLN	0	0.075	0.039	4.900	-1.171	-0.935	-0.001	-0.007	-0.229	0.000
17	A	25	LEU	0	-0.016	-0.005	5.638	0.114	0.114	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.037	-0.050	7.185	-0.192	-0.192	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.092	0.045	9.241	0.240	0.240	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.097	0.026	11.662	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.007	0.996	14.598	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.063	-0.030	18.060	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.006	-0.063	15.883	0.012	0.012	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.887	-0.939	14.801	0.336	0.336	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.948	-0.968	10.745	0.238	0.238	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.020	0.002	7.645	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.042	-0.034	6.355	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.043	0.038	2.899	-1.623	0.432	0.688	-0.939	-1.804	0.009
29	A	37	VAL	0	-0.061	-0.042	5.020	-0.507	-0.287	-0.001	-0.013	-0.208	0.000
30	A	38	LYS	1	0.802	0.907	2.120	-25.485	-26.338	6.682	-2.297	-3.532	0.034
31	A	39	ILE	0	-0.002	-0.006	6.285	0.949	0.949	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.002	-0.011	7.623	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.815	-0.936	9.215	0.092	0.092	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.109	-0.058	12.789	0.083	0.083	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.992	1.007	14.746	-0.284	-0.284	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.868	0.915	17.713	-0.189	-0.189	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.005	-0.008	20.758	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.026	-0.004	19.567	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.862	-0.935	14.678	0.660	0.660	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.081	0.058	11.388	0.205	0.205	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.042	-0.013	13.262	0.192	0.192	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.869	-0.948	15.147	0.849	0.849	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.068	-0.036	10.903	0.101	0.101	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.069	0.032	7.395	0.382	0.382	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.901	0.959	10.158	-0.965	-0.965	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.921	0.962	11.837	-1.421	-1.421	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.763	-0.836	3.830	12.922	13.414	0.031	-0.167	-0.355	0.000
48	A	56	ILE	0	-0.008	-0.025	8.394	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.112	-0.067	9.921	-0.402	-0.402	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.051	0.028	10.264	-0.266	-0.266	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.059	0.012	5.595	-1.139	-1.139	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.796	0.920	9.886	-1.396	-1.396	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.083	-0.022	12.858	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.036	-0.023	8.789	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.032	-0.027	11.629	-0.133	-0.133	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.051	0.025	11.307	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.900	-0.941	10.592	-0.302	-0.302	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.010	-0.013	10.692	0.029	0.029	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.065	-0.024	7.820	0.072	0.072	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.015	0.010	2.078	-1.375	-1.658	4.027	-0.979	-2.765	-0.003
61	A	69	LYS	1	0.948	0.977	4.859	1.749	1.828	-0.001	-0.002	-0.076	0.000
62	A	70	PHE	0	0.029	0.005	5.666	-0.682	-0.682	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.042	-0.017	6.972	0.032	0.032	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.036	-0.006	9.957	0.092	0.092	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.009	0.011	10.387	0.131	0.131	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.833	0.893	12.300	-0.444	-0.444	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.915	0.958	14.349	-0.693	-0.693	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.808	-0.873	16.058	0.143	0.143	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.000	0.002	17.890	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	78	ASN	0	0.029	0.009	17.365	0.092	0.092	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.021	0.029	13.492	0.118	0.118	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.048	-0.020	10.550	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.030	0.010	10.096	0.154	0.154	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.054	-0.044	5.250	-0.321	-0.200	-0.001	-0.001	-0.119	0.000
75	A	83	PHE	0	-0.056	-0.013	7.541	-0.451	-0.451	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.030	0.017	2.594	-1.836	-0.035	1.976	-0.819	-2.958	0.008
77	A	85	GLU	-1	-0.804	-0.923	3.962	-3.027	-2.416	0.002	-0.134	-0.479	-0.001
78	A	86	TYR	0	-0.008	-0.002	2.438	-15.753	-9.838	2.112	-3.140	-4.887	-0.012
79	A	87	CYS	0	-0.011	-0.014	1.686	-7.258	-17.449	20.421	-5.911	-4.319	0.029
80	A	88	SER	0	0.012	0.000	2.680	-1.345	-0.699	4.185	-1.310	-3.522	-0.014
81	A	89	GLY	0	0.005	0.003	3.862	-0.255	-0.493	0.077	0.545	-0.384	-0.001
82	A	90	GLY	0	0.008	-0.001	2.840	-1.793	-0.177	2.141	-1.476	-2.281	0.001
83	A	91	GLU	-1	-0.914	-0.971	3.242	-9.962	-8.266	0.196	0.221	-2.113	-0.006
84	A	92	LEU	0	0.006	-0.008	5.911	0.286	0.286	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.011	-0.023	7.731	0.235	0.235	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.884	-0.935	4.948	-2.333	-2.201	-0.001	-0.006	-0.126	0.000
87	A	95	ARG	1	0.742	0.856	7.819	-0.419	-0.419	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.066	-0.014	11.046	0.083	0.083	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.910	-0.946	13.749	-0.561	-0.561	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.016	-0.005	14.066	0.033	0.033	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.928	-0.977	16.844	-0.286	-0.286	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.056	-0.022	19.148	0.054	0.054	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.022	-0.009	17.911	0.034	0.034	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.032	-0.003	14.348	0.004	0.004	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.004	0.000	18.272	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.878	-0.961	20.552	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.015	0.003	22.062	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.875	-0.941	16.973	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.031	0.017	18.065	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.043	-0.021	19.441	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.863	0.941	14.295	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.030	-0.001	12.819	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.031	-0.004	16.066	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.067	-0.025	18.510	0.027	0.027	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.039	0.031	13.766	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.039	0.029	13.070	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.017	-0.021	14.796	0.088	0.088	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.078	-0.023	15.485	0.056	0.056	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.076	0.027	12.846	0.045	0.045	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.037	0.027	13.807	0.119	0.119	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.025	-0.010	15.744	0.068	0.068	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.003	0.028	12.881	0.063	0.063	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.027	-0.018	11.194	0.078	0.078	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.030	-0.027	15.279	0.016	0.016	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.079	0.030	18.550	0.009	0.009	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.074	-0.030	14.652	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.069	-0.035	17.929	0.080	0.080	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.003	0.008	12.467	0.080	0.080	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.072	-0.031	14.849	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.035	-0.018	6.862	-0.212	-0.212	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.730	0.815	10.761	-0.844	-0.844	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.820	-0.926	9.421	0.483	0.483	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.027	0.033	10.455	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.893	0.948	9.575	0.501	0.501	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.031	0.024	10.776	-0.104	-0.104	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.796	-0.895	6.925	-1.249	-1.249	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.128	-0.067	6.102	-1.009	-1.009	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.105	-0.045	7.267	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.046	0.018	2.492	-3.341	-2.915	6.726	-1.379	-5.774	-0.002
130	A	138	LEU	0	-0.002	0.015	6.167	0.089	0.089	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.833	-0.913	5.754	1.199	1.199	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.861	-0.944	7.592	1.520	1.520	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.834	0.916	9.596	-0.391	-0.391	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.751	-0.865	10.411	0.375	0.375	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.130	-0.066	11.212	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.046	0.020	9.780	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.824	0.922	6.252	1.132	1.132	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.016	-0.007	7.231	-0.432	-0.432	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.012	-0.011	2.897	-2.530	-1.140	0.681	-0.517	-1.554	0.005
140	A	148	ASP	-1	-0.749	-0.855	2.515	7.540	9.985	2.704	-1.828	-3.321	0.007
141	A	149	PHE	0	-0.011	-0.023	3.392	-2.498	-3.808	0.114	1.773	-0.577	0.001
142	A	150	GLY	0	0.064	0.034	5.290	-1.120	-1.041	-0.001	-0.001	-0.077	0.000
143	A	151	LEU	0	-0.020	-0.014	6.796	-1.210	-1.210	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.042	0.080	9.179	-0.620	-0.620	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.078	-0.053	11.038	0.034	0.034	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.022	0.026	14.385	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.043	-0.032	17.191	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.893	0.957	20.076	-0.408	-0.408	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.018	0.009	20.867	0.042	0.042	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.007	-0.008	23.369	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.007	-0.009	25.840	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.914	0.970	26.326	-0.283	-0.283	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.846	-0.913	24.227	0.328	0.328	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.844	0.928	19.217	-0.591	-0.591	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.024	0.024	22.897	0.030	0.030	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.084	-0.058	18.309	0.059	0.059	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.090	0.033	21.916	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.811	0.884	13.844	-1.053	-1.053	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.019	0.005	18.795	0.041	0.041	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.064	-0.006	14.160	0.091	0.091	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.110	0.084	13.002	0.043	0.043	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.005	0.007	12.916	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.017	-0.004	15.489	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.063	0.029	17.574	0.038	0.038	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.066	0.008	14.413	0.023	0.023	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.078	-0.017	18.068	0.067	0.067	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.068	0.017	18.967	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.037	0.022	21.967	0.016	0.016	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.797	-0.887	23.485	0.154	0.154	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.036	-0.005	18.633	0.018	0.018	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.049	0.019	22.747	0.019	0.019	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.921	0.973	25.380	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.864	0.929	27.253	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.979	0.992	26.604	-0.200	-0.200	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.921	-0.981	25.825	0.289	0.289	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.019	-0.007	20.390	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.008	0.004	23.613	0.026	0.026	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.027	-0.003	18.538	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.853	-0.932	19.300	0.283	0.283	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.018	0.008	20.342	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.015	0.007	18.756	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.691	-0.869	15.269	0.532	0.532	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.039	-0.010	17.689	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.028	0.019	20.443	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.000	0.017	16.021	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.022	0.002	16.937	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	195	GLY	0	-0.004	-0.006	18.318	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.011	-0.008	18.312	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.032	0.006	15.055	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.059	-0.016	17.722	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.012	-0.026	20.388	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.038	0.043	16.393	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.033	-0.024	15.697	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.034	-0.023	17.817	0.025	0.025	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.024	0.001	20.532	0.022	0.022	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.018	0.012	17.697	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.947	-0.977	18.557	-0.350	-0.350	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.040	-0.028	16.571	0.030	0.030	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.037	0.028	20.478	0.010	0.010	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.003	0.001	23.058	0.023	0.023	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.858	-0.931	22.359	-0.269	-0.269	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.035	-0.047	22.098	0.036	0.036	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.030	0.032	22.876	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.027	-0.034	25.883	0.029	0.029	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.873	-0.955	28.887	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.022	-0.003	31.027	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.111	-0.049	27.679	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.038	0.009	27.702	0.016	0.016	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.696	-0.846	27.822	-0.127	-0.127	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.086	-0.094	27.867	0.021	0.021	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.011	-0.030	29.859	0.019	0.019	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.794	-0.906	32.793	-0.090	-0.090	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.048	-0.004	29.409	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.796	0.911	32.047	0.025	0.025	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-1.023	-0.984	34.595	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.885	0.934	34.988	0.031	0.031	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.887	0.953	34.668	0.085	0.085	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.003	-0.015	31.572	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.023	0.012	32.916	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.014	-0.045	33.143	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.003	-0.001	30.872	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.080	0.046	25.594	0.015	0.015	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.022	-0.005	25.603	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.785	0.934	28.284	0.172	0.172	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.806	0.905	23.484	0.290	0.290	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.004	0.022	24.777	0.003	0.003	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.774	-0.877	27.461	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.001	-0.024	29.950	0.005	0.005	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.066	-0.033	30.809	0.007	0.007	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.025	0.007	26.184	0.009	0.009	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.006	0.008	27.727	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.006	-0.006	29.603	0.007	0.007	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.066	-0.033	24.916	0.013	0.013	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.029	0.012	23.899	0.012	0.012	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.012	-0.009	27.822	0.013	0.013	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.795	0.897	29.641	0.013	0.013	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.020	0.012	23.200	0.017	0.017	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.015	0.034	23.787	0.019	0.019	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.041	-0.020	26.980	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.821	-0.877	28.023	0.029	0.029	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.001	-0.007	28.716	0.029	0.029	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.073	0.028	26.414	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.069	-0.050	27.995	0.009	0.009	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.085	-0.038	30.662	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.725	0.847	23.072	-0.116	-0.116	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.006	0.031	26.272	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.038	0.007	25.691	0.014	0.014	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.088	0.027	19.697	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.053	-0.041	23.910	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.863	-0.947	26.611	0.054	0.054	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.041	-0.005	23.149	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.917	0.968	21.839	-0.060	-0.060	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.921	0.978	26.364	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.771	-0.868	27.908	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.961	0.970	29.790	0.018	0.018	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.008	0.003	23.132	0.006	0.006	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.064	0.025	21.930	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.080	-0.053	26.070	0.002	0.002	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.884	0.964	28.732	0.043	0.043	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.048	-0.036	28.541	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.833	-0.899	25.071	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1:A42)