FMO DATABASE

FMODB ID: PL69P

Calculation Name: 3TKI-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: n-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide

ligand 3-letter code: S25

PDB ID: 3TKI

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	S25=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3771085.650684
FMO2-HF: Nuclear repulsion	3663092.669635
FMO2-HF: Total energy	-107992.981049
FMO2-MP2: Total energy	-108305.543886

3D Structure

Snapshot

Ligand structure

S25

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.
-367.027	-328.805	77.092	-36.083	-79.232	0.066

Interactive mode: IFIE and PIEDA for fragment #262(A:325:S25)

Summations of interaction energy for fragment #262(A:325:S25)

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.
-367.027	-328.805	77.092	-36.083	-79.232	-0.066

Interaction energy analysis for fragmet #262(A:325:S25)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.935 / q_NPA : 0.981

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	11.244	14.907	14.907	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.831	-0.904	13.648	-13.795	-13.795	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.026	-0.023	11.077	-0.736	-0.736	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.014	-0.005	7.363	0.524	0.524	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.014	0.016	2.749	-2.146	-0.004	0.857	-0.948	-2.051	0.002
6	A	14	THR	0	0.000	0.013	6.673	-0.644	-0.644	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.071	-0.035	2.816	-6.959	-1.565	4.196	-1.943	-7.646	0.019
8	A	16	GLY	0	0.042	0.016	2.889	-9.679	-8.066	0.352	-0.598	-1.366	-0.005
9	A	17	GLU	-1	-0.917	-0.961	5.227	-23.514	-23.451	-0.001	-0.008	-0.054	0.000
10	A	18	GLY	0	-0.002	-0.006	5.787	-2.453	-2.453	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.028	-0.011	6.676	2.686	2.686	0.000	0.000	0.000	0.000
12	A	20	TYR	0	0.029	0.004	2.602	-4.987	-2.732	2.001	-1.096	-3.161	-0.013
13	A	21	GLY	0	-0.035	-0.021	6.740	3.134	3.134	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.894	-0.945	5.493	-26.488	-26.488	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.069	-0.035	2.235	-2.008	-0.126	3.934	-1.142	-4.674	0.005
16	A	24	GLN	0	0.029	0.024	5.603	0.690	0.690	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.029	0.025	4.090	0.364	0.717	0.000	-0.022	-0.331	0.000
18	A	26	ALA	0	-0.044	-0.031	6.949	1.388	1.388	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.070	0.036	9.382	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.069	-0.020	11.829	1.185	1.185	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.996	0.985	15.023	11.356	11.356	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.064	-0.028	17.802	0.373	0.373	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.008	-0.049	15.693	0.095	0.095	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.933	-0.951	13.323	-13.190	-13.190	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.907	-0.924	11.950	-14.731	-14.731	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.014	0.004	7.606	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.051	-0.033	6.264	0.227	0.227	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.026	0.024	2.932	-2.267	-0.657	1.431	-0.952	-2.090	0.008
29	A	37	VAL	0	-0.038	-0.027	4.802	1.081	1.333	0.000	-0.026	-0.225	0.000
30	A	38	LYS	1	0.815	0.902	1.840	16.666	15.575	9.258	-3.331	-4.836	0.043
31	A	39	ILE	0	0.000	-0.004	6.372	3.063	3.063	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.012	0.007	7.066	-1.692	-1.692	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.794	-0.896	9.539	-15.589	-15.589	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.036	-0.004	12.511	0.278	0.278	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.919	0.964	14.683	13.992	13.992	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.885	0.902	11.503	19.552	19.552	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.016	0.012	15.394	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.003	0.022	10.432	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.705	-0.841	9.654	-22.513	-22.513	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.094	-0.046	11.312	1.601	1.601	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.027	0.010	13.686	-0.443	-0.443	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.927	-0.980	15.410	-13.553	-13.553	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.124	-0.072	8.752	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.083	0.041	7.736	0.206	0.206	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.915	0.965	10.482	14.941	14.941	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.930	0.968	12.294	17.759	17.759	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.774	-0.867	4.411	-24.301	-24.026	0.000	-0.018	-0.256	0.000
48	A	56	ILE	0	-0.031	-0.007	8.547	0.476	0.476	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.100	-0.054	10.094	0.632	0.632	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.049	0.006	9.443	0.596	0.596	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.024	-0.008	5.129	0.389	0.389	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.866	0.948	9.123	14.456	14.456	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.062	-0.008	12.574	0.495	0.495	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.055	-0.013	8.153	0.393	0.393	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.001	-0.017	11.710	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.043	0.026	11.694	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.956	-0.966	11.098	-15.399	-15.399	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.041	0.008	11.058	0.332	0.332	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.070	-0.028	8.160	-1.441	-1.441	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.003	0.010	2.300	-0.906	0.407	1.726	-0.686	-2.353	0.005
61	A	69	LYS	1	0.892	0.958	5.419	17.600	17.600	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.022	0.007	5.957	-0.573	-0.573	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.012	-0.015	6.958	0.509	0.509	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.005	0.003	10.029	0.983	0.983	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.052	-0.035	10.364	-0.359	-0.359	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.964	0.983	12.341	13.950	13.950	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.894	0.946	14.308	12.934	12.934	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.909	-0.950	16.606	-13.156	-13.156	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.011	0.012	18.871	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.085	-0.066	18.035	0.129	0.129	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.053	0.039	13.801	-0.623	-0.623	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.008	-0.001	11.484	0.934	0.934	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.057	0.039	10.638	-1.364	-1.364	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.023	-0.030	5.938	1.395	1.395	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.018	0.003	7.188	-1.109	-1.109	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.001	-0.014	2.618	-1.906	0.281	1.736	-0.883	-3.039	0.010
77	A	85	GLU	-1	-0.769	-0.891	4.593	-22.461	-21.800	0.000	-0.120	-0.541	0.000
78	A	86	TYR	0	0.011	0.003	2.244	-19.924	-12.844	6.852	-4.151	-9.782	-0.021
79	A	87	CYS	0	-0.021	-0.008	1.952	-6.233	-9.924	12.919	-3.683	-5.545	0.032
80	A	88	SER	0	0.027	-0.009	1.924	-21.834	-20.310	6.946	-3.776	-4.693	-0.055
81	A	89	GLY	0	0.004	0.024	2.946	-3.544	-1.872	0.460	-0.764	-1.368	-0.008
82	A	90	GLY	0	0.032	0.010	2.560	-0.226	1.280	4.975	-2.963	-3.519	0.005
83	A	91	GLU	-1	-0.927	-0.975	3.511	-60.341	-60.826	0.129	2.540	-2.185	-0.001
84	A	92	LEU	0	0.004	-0.014	5.952	2.722	2.846	-0.001	-0.002	-0.122	0.000
85	A	93	PHE	0	-0.046	-0.030	7.905	2.937	2.937	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.868	-0.936	5.337	-32.908	-32.908	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.736	0.860	6.565	26.635	26.635	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.083	-0.024	10.720	1.877	1.877	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.885	-0.939	13.279	-15.977	-15.977	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.014	-0.028	14.038	0.568	0.568	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.975	-0.998	17.071	-12.898	-12.898	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.037	-0.011	18.892	0.878	0.878	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.031	-0.007	17.701	0.328	0.328	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.019	0.001	14.310	-0.571	-0.571	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.012	0.008	17.399	0.675	0.675	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.806	-0.908	19.917	-12.554	-12.554	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.021	0.005	21.579	-0.354	-0.354	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.864	-0.922	16.420	-15.830	-15.830	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.036	0.007	17.800	-0.807	-0.807	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.088	-0.072	19.240	-0.593	-0.593	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.892	0.961	13.819	17.059	17.059	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.015	-0.015	12.491	-0.438	-0.438	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.026	0.002	16.111	-0.508	-0.508	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.060	-0.044	18.143	-0.299	-0.299	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.014	0.012	14.024	-0.908	-0.908	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.027	0.017	12.277	-0.273	-0.273	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.037	-0.023	15.234	0.402	0.402	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.033	-0.003	16.374	0.444	0.444	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.048	0.018	13.301	0.431	0.431	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.008	-0.008	14.014	0.228	0.228	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.033	-0.018	15.679	0.802	0.802	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.005	0.009	13.027	0.824	0.824	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.004	0.001	10.744	0.491	0.491	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.032	-0.042	14.934	1.252	1.252	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.004	0.006	18.147	0.701	0.701	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.070	-0.028	14.013	0.633	0.633	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.033	-0.009	18.074	0.115	0.115	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.021	-0.024	11.780	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.038	-0.041	14.708	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.015	-0.011	6.105	4.082	4.082	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.783	0.859	9.814	18.760	18.760	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.805	-0.890	6.569	-38.193	-38.193	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.014	0.013	7.269	-5.044	-5.044	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.903	0.940	5.113	46.229	46.229	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.010	0.007	7.275	-3.399	-3.399	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.803	-0.907	4.368	-38.550	-38.428	-0.001	-0.009	-0.113	0.000
127	A	135	ASN	0	-0.073	-0.032	2.271	-41.524	-39.773	2.080	-1.685	-2.145	-0.022
128	A	136	LEU	0	-0.074	-0.012	4.320	5.894	6.008	-0.001	-0.016	-0.097	0.000
129	A	137	LEU	0	0.038	0.010	2.800	-3.057	-1.298	4.987	-1.120	-5.626	-0.001
130	A	138	LEU	0	0.000	0.015	5.586	3.791	3.791	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.805	-0.903	5.287	-22.713	-22.713	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.884	-0.954	7.102	-19.863	-19.863	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.857	0.929	8.960	16.598	16.598	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.776	-0.871	9.755	-20.201	-20.201	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.122	-0.056	10.623	1.143	1.143	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.024	0.017	9.441	-1.591	-1.591	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.792	0.886	6.432	22.574	22.574	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.020	-0.001	7.500	-3.215	-3.215	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.014	-0.020	2.922	-3.773	-2.044	0.721	-0.655	-1.795	0.006
140	A	148	ASP	-1	-0.802	-0.890	1.877	-95.536	-89.655	11.465	-8.270	-9.076	-0.076
141	A	149	PHE	0	0.029	-0.005	3.457	-0.454	-0.227	0.071	0.244	-0.543	0.001
142	A	150	GLY	0	0.020	0.018	5.342	3.165	3.165	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.011	0.008	6.785	2.891	2.891	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.031	0.061	9.279	2.252	2.252	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.112	-0.081	11.094	1.330	1.330	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.040	0.045	14.431	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.002	0.002	17.050	0.236	0.236	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.902	0.974	19.856	12.906	12.906	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.023	0.007	20.882	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.010	0.002	23.265	0.216	0.216	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.022	-0.014	25.569	0.012	0.012	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.962	0.992	26.403	9.562	9.562	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.852	-0.910	23.899	-12.091	-12.091	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.793	0.883	18.504	14.078	14.078	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.031	0.022	22.780	-0.489	-0.489	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.071	-0.034	17.272	-0.183	-0.183	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.042	0.002	20.798	0.071	0.071	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.896	0.955	14.883	17.650	17.650	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.050	0.043	17.333	-0.326	-0.326	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.117	-0.080	12.189	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.113	0.073	10.419	1.196	1.196	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.007	-0.019	8.811	-1.244	-1.244	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.012	-0.003	11.452	0.624	0.624	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.067	0.045	13.031	0.690	0.690	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.047	0.003	10.809	0.759	0.759	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.067	-0.022	13.965	0.509	0.509	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.066	0.028	15.830	0.767	0.767	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.018	0.010	19.177	0.121	0.121	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.791	-0.891	21.689	-13.417	-13.417	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.044	0.001	16.495	0.343	0.343	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.016	0.002	19.322	0.081	0.081	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.891	0.956	22.522	12.345	12.345	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.885	0.947	24.861	11.144	11.144	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.965	0.993	24.599	10.159	10.159	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.950	-0.990	24.333	-11.003	-11.003	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.002	-0.005	18.535	0.227	0.227	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.017	-0.028	22.489	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.020	-0.004	18.029	-0.401	-0.401	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.883	-0.944	18.294	-13.612	-13.612	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.012	-0.003	19.170	-0.589	-0.589	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.018	0.022	15.571	-0.245	-0.245	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.694	-0.821	13.590	-21.007	-21.007	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.023	-0.002	15.729	-0.602	-0.602	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.027	0.004	16.911	0.379	0.379	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.015	0.008	12.588	-0.506	-0.506	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.035	-0.012	14.287	-0.965	-0.965	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.031	0.020	15.470	0.174	0.174	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.022	-0.007	14.789	0.328	0.328	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.025	0.002	11.504	-0.270	-0.270	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.039	-0.007	14.273	0.123	0.123	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.006	-0.018	17.747	0.798	0.798	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.002	0.011	14.685	0.473	0.473	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.036	-0.021	15.228	0.066	0.066	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.015	-0.013	17.342	0.613	0.613	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.002	0.015	20.083	0.695	0.695	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.077	0.049	17.755	0.386	0.386	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.895	-0.945	18.631	-14.198	-14.198	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.026	-0.019	13.346	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.018	-0.012	17.737	0.627	0.627	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.053	0.013	19.240	1.085	1.085	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.861	-0.917	18.347	-16.464	-16.464	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.068	-0.066	17.730	-1.389	-1.389	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.023	0.025	18.824	0.828	0.828	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.018	-0.030	21.952	0.184	0.184	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.818	-0.906	24.957	-10.695	-10.695	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.065	-0.028	26.844	0.077	0.077	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.022	0.009	23.911	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.013	-0.007	26.303	0.199	0.199	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.818	-0.906	24.323	-12.216	-12.216	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.055	-0.045	23.884	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.020	-0.020	25.743	0.284	0.284	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.819	-0.915	28.829	-10.065	-10.065	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.078	-0.035	25.588	0.273	0.273	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.794	0.880	28.026	11.067	11.067	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.963	-0.982	30.100	-8.982	-8.982	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.865	0.930	31.497	9.945	9.945	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.910	0.985	31.609	9.584	9.584	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.027	-0.034	29.074	-0.189	-0.189	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.032	0.029	30.791	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.026	-0.025	29.436	0.148	0.148	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.012	0.021	25.579	0.092	0.092	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.076	0.031	21.806	0.194	0.194	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.001	-0.024	22.058	0.064	0.064	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.893	0.958	26.695	10.701	10.701	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.779	0.904	22.886	14.424	14.424	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.051	-0.005	22.698	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.791	-0.900	26.668	-10.019	-10.019	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.001	-0.021	28.624	-0.105	-0.105	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.093	-0.043	29.919	0.032	0.032	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.062	0.033	24.654	0.011	0.011	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.034	0.025	25.566	-0.253	-0.253	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.038	-0.023	27.254	0.039	0.039	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.034	-0.008	23.095	0.121	0.121	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.032	0.008	20.726	-0.072	-0.072	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.028	-0.014	24.352	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.781	0.892	27.004	11.011	11.011	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.005	0.000	20.183	0.043	0.043	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.018	0.007	19.656	-0.214	-0.214	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.007	0.017	23.457	0.522	0.522	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.815	-0.913	25.173	-11.500	-11.500	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.001	-0.009	25.943	-0.455	-0.455	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.040	0.007	23.938	0.059	0.059	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.034	-0.021	25.764	0.014	0.014	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.029	28.841	0.222	0.222	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.704	0.847	21.341	13.599	13.599	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.012	0.015	24.313	0.173	0.173	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.065	0.027	24.393	-0.578	-0.578	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.076	0.025	19.262	0.206	0.206	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.046	-0.034	23.563	0.125	0.125	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.867	-0.941	26.986	-10.032	-10.032	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.011	-0.002	21.410	0.190	0.190	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.937	0.972	22.282	12.806	12.806	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.933	0.990	26.597	9.964	9.964	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.801	-0.883	27.060	-11.025	-11.025	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.960	0.972	29.210	9.620	9.620	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.021	-0.015	21.870	0.108	0.108	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.043	0.024	21.771	-0.441	-0.441	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.064	-0.049	26.260	-0.211	-0.211	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.900	0.973	28.821	10.804	10.804	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.023	-0.004	27.835	-0.318	-0.318	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.912	-0.948	25.053	-11.432	-11.432	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:325:S25)