FMO DATABASE

FMODB ID: XNLQX

Calculation Name: 2YM7-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile

ligand 3-letter code: YM7

PDB ID: 2YM7

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	YM7=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3730017.956223
FMO2-HF: Nuclear repulsion	3622709.472152
FMO2-HF: Total energy	-107308.48407
FMO2-MP2: Total energy	-107619.877055

3D Structure

Snapshot

Ligand structure

YM7

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.
-342.903	-315.676	63.932	-27.962	-63.202	0.083

Interactive mode: IFIE and PIEDA for fragment #262(A:1272:YM7)

Summations of interaction energy for fragment #262(A:1272:YM7)

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.
-342.903	-315.676	63.932	-27.962	-63.202	-0.083

Interaction energy analysis for fragmet #262(A:1272:YM7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.916 / q_NPA : 0.976

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	0.756	0.857	10.955	15.329	15.329	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.817	-0.893	14.994	-13.816	-13.816	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.033	-0.022	11.079	-0.692	-0.692	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.001	0.002	10.602	0.602	0.602	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.019	0.004	7.354	0.953	0.953	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.042	-0.056	6.183	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.081	-0.038	2.576	-3.760	-0.323	3.436	-1.662	-5.211	0.015
8	A	16	GLY	0	0.042	0.010	2.617	-13.224	-10.994	1.287	-1.325	-2.193	-0.015
9	A	17	GLU	-1	-0.846	-0.873	3.709	-24.095	-23.881	0.004	0.071	-0.291	0.000
10	A	18	GLY	0	-0.006	0.005	6.771	1.035	1.035	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.017	-0.010	3.677	-4.886	-4.596	0.004	-0.045	-0.249	0.000
12	A	20	TYR	0	-0.026	0.010	5.661	2.922	2.922	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.037	-0.052	6.199	2.975	2.975	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.774	-0.833	5.643	-33.835	-33.835	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.000	-0.011	2.296	-0.636	2.225	2.539	-1.078	-4.322	0.003
16	A	24	GLN	0	-0.002	-0.014	4.828	0.129	0.364	-0.001	-0.011	-0.224	0.000
17	A	25	LEU	0	0.009	0.014	5.634	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.032	-0.018	7.634	1.684	1.684	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.065	0.032	9.688	-0.507	-0.507	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.075	-0.031	12.221	1.324	1.324	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.995	0.984	14.876	11.450	11.450	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.057	-0.025	18.403	0.400	0.400	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.024	-0.007	15.418	0.120	0.120	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.921	-0.946	14.656	-13.379	-13.379	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.952	-0.965	11.850	-15.533	-15.533	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.007	-0.003	7.372	0.072	0.072	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.058	-0.037	6.216	-0.127	-0.127	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.014	0.028	2.809	-1.143	0.525	1.499	-0.853	-2.315	0.006
29	A	37	VAL	0	-0.044	-0.032	4.672	0.713	0.962	0.000	-0.020	-0.228	0.000
30	A	38	LYS	1	0.859	0.946	2.331	15.350	16.013	3.326	-1.291	-2.698	0.018
31	A	39	ILE	0	-0.024	-0.034	6.415	3.265	3.265	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.047	0.035	8.462	-1.125	-1.125	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.777	-0.891	11.104	-14.884	-14.884	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.038	-0.038	14.963	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.811	0.890	17.525	13.057	13.057	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.815	0.895	11.427	21.483	21.483	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.034	0.001	15.317	-0.348	-0.348	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.028	-0.036	16.347	0.775	0.775	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.654	-0.818	10.890	-19.188	-19.188	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.108	-0.059	12.282	0.491	0.491	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.051	-0.049	13.349	0.400	0.400	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.926	-0.946	11.721	-18.513	-18.513	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.104	-0.051	10.830	0.115	0.115	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.094	0.055	7.991	0.137	0.137	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.917	0.947	10.308	13.153	13.153	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.868	0.921	11.889	15.184	15.184	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.775	-0.867	3.899	-16.873	-16.439	0.019	-0.123	-0.329	0.000
48	A	56	ILE	0	-0.006	0.003	8.519	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.094	-0.049	10.161	0.299	0.299	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.066	0.014	10.126	0.384	0.384	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.033	0.004	5.460	-0.854	-0.854	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.832	0.930	9.692	13.781	13.781	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.073	-0.022	13.050	0.472	0.472	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.070	-0.020	8.899	0.375	0.375	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.035	-0.030	11.968	-0.641	-0.641	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.047	0.032	11.477	0.054	0.054	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.887	-0.932	10.947	-16.530	-16.530	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.019	-0.021	10.847	0.187	0.187	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.050	-0.018	8.231	-1.234	-1.234	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.025	0.003	2.298	-1.685	-0.505	1.909	-0.704	-2.385	0.003
61	A	69	LYS	1	0.957	0.974	5.152	20.590	20.675	-0.001	-0.001	-0.083	0.000
62	A	70	PHE	0	0.017	0.010	5.341	-1.545	-1.545	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.018	-0.016	6.713	0.842	0.842	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.011	-0.004	9.816	1.317	1.317	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.041	-0.021	10.429	-0.505	-0.505	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.938	0.970	12.468	14.843	14.843	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.938	0.979	14.241	11.363	11.363	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.808	-0.865	16.630	-13.883	-13.883	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.000	-0.005	18.789	0.038	0.038	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.036	-0.013	19.526	0.133	0.133	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.053	0.037	13.949	-0.411	-0.411	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.024	-0.021	11.177	0.929	0.929	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.016	-0.037	10.418	-1.194	-1.194	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.003	-0.005	5.720	1.377	1.377	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.032	-0.016	7.441	-1.187	-1.187	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.039	0.013	2.604	-0.643	1.014	2.977	-0.902	-3.733	0.007
77	A	85	GLU	-1	-0.787	-0.905	3.763	-26.950	-25.912	0.012	-0.371	-0.678	-0.002
78	A	86	TYR	0	-0.006	0.003	1.956	-26.828	-21.509	7.868	-5.469	-7.718	-0.040
79	A	87	CYS	0	-0.031	-0.014	1.992	-5.485	-7.840	11.027	-3.407	-5.266	0.032
80	A	88	SER	0	0.006	-0.016	2.317	-9.128	-8.367	2.912	-1.516	-2.157	-0.023
81	A	89	GLY	0	0.039	0.037	4.109	0.955	1.077	-0.001	-0.003	-0.119	0.000
82	A	90	GLY	0	0.014	0.013	3.914	0.495	0.885	0.007	-0.105	-0.292	0.001
83	A	91	GLU	-1	-0.859	-0.958	1.948	-100.360	-101.503	12.123	-5.100	-5.881	-0.068
84	A	92	LEU	0	0.014	-0.003	4.989	4.918	5.006	-0.001	-0.005	-0.083	0.000
85	A	93	PHE	0	-0.031	-0.018	5.758	4.774	4.774	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.876	-0.931	7.053	-36.877	-36.877	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.677	0.799	8.888	28.043	28.043	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.060	-0.019	10.525	2.213	2.213	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.903	-0.945	12.941	-16.852	-16.852	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.000	-0.015	14.440	0.649	0.649	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.936	-0.970	16.453	-13.282	-13.282	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.032	-0.004	18.464	0.986	0.986	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.033	-0.012	16.366	0.383	0.383	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.031	-0.005	12.968	-0.597	-0.597	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.022	0.007	17.761	0.755	0.755	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.811	-0.911	19.783	-12.885	-12.885	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.028	0.000	21.225	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.875	-0.925	17.010	-16.495	-16.495	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.028	-0.002	16.515	-0.885	-0.885	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.078	-0.063	17.556	-0.580	-0.580	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.904	0.968	14.241	17.922	17.922	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.019	-0.003	12.860	-0.424	-0.424	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.025	0.002	15.247	-0.409	-0.409	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.068	-0.047	17.121	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.007	0.010	14.485	-0.902	-0.902	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.030	0.019	12.153	-0.178	-0.178	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.038	-0.024	14.845	0.652	0.652	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.048	-0.011	16.477	0.604	0.604	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.066	0.028	13.414	0.429	0.429	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.006	-0.013	14.253	0.322	0.322	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.029	-0.019	16.058	0.832	0.832	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.008	0.017	13.394	0.832	0.832	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.008	0.007	11.290	0.586	0.586	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.025	-0.030	15.469	1.185	1.185	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.013	0.002	18.491	0.746	0.746	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.062	-0.021	14.577	0.623	0.623	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.047	-0.015	18.616	0.202	0.202	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.014	-0.019	12.174	0.132	0.132	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.050	-0.054	14.677	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.023	-0.012	6.767	2.585	2.585	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.817	0.887	10.684	16.667	16.667	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.796	-0.888	8.433	-30.507	-30.507	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.012	0.018	8.703	-3.790	-3.790	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.904	0.937	5.594	41.424	41.424	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.021	0.011	7.257	-2.736	-2.736	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.808	-0.902	2.926	-45.522	-44.800	0.048	-0.165	-0.605	-0.001
127	A	135	ASN	0	-0.115	-0.057	2.543	-35.808	-33.001	2.247	-2.195	-2.859	-0.030
128	A	136	LEU	0	-0.062	-0.028	4.833	8.492	8.622	-0.001	-0.004	-0.124	0.000
129	A	137	LEU	0	0.018	0.006	2.161	-6.847	-3.872	4.287	-1.210	-6.052	0.002
130	A	138	LEU	0	-0.011	0.009	5.909	5.011	5.011	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.789	-0.885	5.568	-22.572	-22.572	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.866	-0.945	7.401	-20.112	-20.112	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.852	0.922	9.103	16.354	16.354	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.751	-0.838	10.195	-21.261	-21.261	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.147	-0.072	10.956	1.245	1.245	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.035	0.020	9.984	-1.751	-1.751	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.807	0.898	6.376	24.945	24.945	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.008	-0.007	7.419	-3.752	-3.752	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.002	-0.007	2.629	-1.330	0.743	1.828	-1.120	-2.781	0.001
140	A	148	ASP	-1	-0.848	-0.915	2.397	-34.623	-33.006	4.412	-2.406	-3.623	0.008
141	A	149	PHE	0	0.015	-0.018	3.229	0.891	-1.704	0.167	3.060	-0.631	0.000
142	A	150	GLY	0	0.010	0.013	5.113	1.307	1.382	-0.001	-0.002	-0.072	0.000
143	A	151	LEU	0	0.034	0.017	6.742	1.228	1.228	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.013	0.042	8.946	1.156	1.156	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.060	-0.041	10.765	1.061	1.061	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.011	0.011	14.175	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.019	-0.018	17.146	0.282	0.282	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.886	0.953	19.827	12.266	12.266	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.019	0.004	20.980	-0.236	-0.236	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.006	-0.004	23.413	0.204	0.204	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.008	-0.009	25.804	0.035	0.035	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.951	0.985	26.599	9.145	9.145	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.846	-0.902	23.835	-11.364	-11.364	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.841	0.926	20.894	11.487	11.487	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.035	0.025	22.882	-0.422	-0.422	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.046	-0.017	17.954	-0.104	-0.104	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.036	-0.004	21.535	0.077	0.077	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.873	0.953	18.230	12.815	12.815	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.060	0.035	19.065	-0.261	-0.261	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.067	-0.046	13.998	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.085	0.065	12.249	0.837	0.837	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.000	-0.014	9.881	-1.145	-1.145	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.012	-0.005	12.354	0.413	0.413	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.055	0.033	13.222	0.754	0.754	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.047	0.004	10.321	0.732	0.732	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.065	-0.011	14.539	0.494	0.494	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.046	0.014	16.750	0.632	0.632	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.007	0.007	20.134	0.139	0.139	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.787	-0.896	23.144	-12.748	-12.748	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.013	-0.005	18.203	0.414	0.414	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.007	0.004	20.364	0.209	0.209	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.840	0.926	23.806	12.150	12.150	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.881	0.952	26.441	10.635	10.635	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.972	0.989	26.569	9.421	9.421	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.962	-0.992	25.506	-10.249	-10.249	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.009	0.001	19.961	0.193	0.193	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.017	-0.030	23.493	0.064	0.064	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.025	0.000	18.441	-0.345	-0.345	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.878	-0.943	19.394	-12.906	-12.906	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.008	-0.006	20.517	-0.569	-0.569	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.025	0.026	17.256	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.692	-0.819	14.976	-19.085	-19.085	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.031	-0.007	16.876	-0.718	-0.718	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.020	0.004	17.643	0.248	0.248	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.006	0.011	13.451	-0.478	-0.478	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.032	-0.007	14.695	-1.259	-1.259	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.023	0.015	15.936	0.006	0.006	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.020	-0.003	14.691	0.253	0.253	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.025	0.003	11.214	-0.466	-0.466	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.045	-0.012	13.756	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.008	-0.021	16.754	0.775	0.775	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.009	0.010	13.328	0.439	0.439	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.036	-0.015	13.084	-0.166	-0.166	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.022	-0.016	15.269	0.661	0.661	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.003	0.011	18.103	0.781	0.781	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.057	0.042	15.565	0.390	0.390	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.869	-0.926	16.458	-14.883	-14.883	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.021	-0.018	12.687	0.078	0.078	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.015	-0.001	16.956	0.650	0.650	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.034	-0.001	19.170	1.115	1.115	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.851	-0.913	18.334	-16.495	-16.495	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.060	-0.058	18.019	-1.223	-1.223	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.002	0.032	19.387	0.781	0.781	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.039	-0.054	22.472	0.273	0.273	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.833	-0.922	25.446	-10.440	-10.440	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.053	-0.017	27.243	0.080	0.080	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.035	0.006	23.856	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.031	0.007	26.234	0.244	0.244	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.800	-0.906	23.927	-12.268	-12.268	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.081	-0.050	23.991	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.016	-0.020	25.702	0.342	0.342	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.823	-0.916	28.453	-10.222	-10.222	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.073	-0.033	25.848	0.242	0.242	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.815	0.915	28.158	10.851	10.851	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.994	-0.992	30.263	-8.914	-8.914	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.878	0.932	31.364	9.712	9.712	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.924	0.986	31.185	9.646	9.646	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.014	-0.019	28.581	-0.203	-0.203	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.003	0.006	29.824	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.001	0.000	28.531	0.099	0.099	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.008	0.010	24.199	0.147	0.147	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.092	0.038	21.034	0.240	0.240	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.007	-0.015	21.952	0.060	0.060	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.863	0.937	25.554	11.269	11.269	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.730	0.853	20.993	15.032	15.032	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.036	0.005	21.524	-0.187	-0.187	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.789	-0.901	25.053	-10.214	-10.214	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.014	-0.027	27.253	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.087	-0.041	28.521	0.087	0.087	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.063	0.037	23.452	0.045	0.045	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.024	0.017	24.762	-0.233	-0.233	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.013	-0.012	26.349	0.068	0.068	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.043	-0.010	22.675	0.162	0.162	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.029	0.006	20.296	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.018	-0.016	24.214	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.785	0.896	27.084	11.057	11.057	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.021	0.007	20.749	0.087	0.087	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.015	0.012	20.011	-0.122	-0.122	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.007	0.016	23.855	0.489	0.489	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.779	-0.897	26.061	-11.238	-11.238	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.012	-0.014	27.017	-0.291	-0.291	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.055	0.019	25.330	0.052	0.052	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.037	-0.030	27.021	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.064	-0.028	30.166	0.206	0.206	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.709	0.857	22.462	13.072	13.072	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.018	0.013	25.142	0.168	0.168	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.067	0.028	25.396	-0.515	-0.515	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.090	0.025	20.203	0.160	0.160	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.026	-0.023	24.387	0.044	0.044	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.857	-0.943	27.373	-9.842	-9.842	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.011	0.000	22.099	0.164	0.164	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.913	0.962	21.814	13.108	13.108	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.896	0.974	26.536	9.882	9.882	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.778	-0.873	26.796	-11.129	-11.129	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.946	0.969	28.915	9.574	9.574	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.025	-0.019	20.477	0.142	0.142	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.040	0.018	21.447	-0.465	-0.465	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.082	-0.054	25.523	-0.228	-0.228	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.913	0.972	27.706	11.064	11.064	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.027	-0.004	27.434	-0.359	-0.359	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.913	-0.943	24.136	-11.541	-11.541	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1272:YM7)