FMO DATABASE

FMODB ID: 72VQK

Calculation Name: 3DBQ-A-Xray372

Preferred Name: Dual specificity protein kinase TTK

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3DBQ

Chain ID: A

ChEMBL ID: CHEMBL3983

UniProt ID: P33981

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3624152.298623
FMO2-HF: Nuclear repulsion	3517668.424036
FMO2-HF: Total energy	-106483.874587
FMO2-MP2: Total energy	-106791.241742

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:515:ASN)

Summations of interaction energy for fragment #1(A:515:ASN)

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.
-4.879	-2.012	1.099	-1.482	-2.485	0.01

Interaction energy analysis for fragmet #1(A:515:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.022

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].
3	A	517	CYS	0	-0.001	-0.001	2.504	-3.574	-1.013	1.101	-1.422	-2.240	0.010
4	A	518	ILE	0	0.030	0.036	4.413	-1.103	-1.039	0.000	-0.035	-0.030	0.000
5	A	519	SER	0	-0.025	-0.024	7.832	0.074	0.074	0.000	0.000	0.000	0.000
6	A	520	VAL	0	0.008	0.000	9.750	-0.178	-0.178	0.000	0.000	0.000	0.000
7	A	521	LYS	1	0.844	0.902	13.399	-0.335	-0.335	0.000	0.000	0.000	0.000
8	A	522	GLY	0	-0.009	0.012	12.293	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	523	ARG	1	0.896	0.956	10.681	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	524	ILE	0	0.056	0.017	4.286	-0.113	0.045	-0.001	-0.008	-0.149	0.000
11	A	525	TYR	0	-0.047	-0.036	7.680	-0.689	-0.689	0.000	0.000	0.000	0.000
12	A	526	SER	0	-0.015	0.008	4.961	0.261	0.345	-0.001	-0.017	-0.066	0.000
13	A	527	ILE	0	0.019	0.000	7.293	-0.316	-0.316	0.000	0.000	0.000	0.000
14	A	528	LEU	0	-0.023	-0.006	8.550	-0.356	-0.356	0.000	0.000	0.000	0.000
15	A	529	LYS	1	0.938	0.967	11.018	0.176	0.176	0.000	0.000	0.000	0.000
16	A	530	GLN	0	0.054	0.040	13.955	0.094	0.094	0.000	0.000	0.000	0.000
17	A	531	ILE	0	-0.042	-0.030	16.847	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	532	GLY	0	0.004	0.007	20.189	0.024	0.024	0.000	0.000	0.000	0.000
19	A	533	SER	0	-0.043	-0.036	22.842	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	534	GLY	0	0.011	-0.014	21.041	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	535	GLY	0	-0.027	0.006	21.893	0.014	0.014	0.000	0.000	0.000	0.000
22	A	536	SER	0	0.038	-0.005	22.639	0.011	0.011	0.000	0.000	0.000	0.000
23	A	537	SER	0	0.007	-0.003	22.143	0.031	0.031	0.000	0.000	0.000	0.000
24	A	538	LYS	1	0.831	0.929	17.757	-0.254	-0.254	0.000	0.000	0.000	0.000
25	A	539	VAL	0	0.049	0.016	18.564	0.021	0.021	0.000	0.000	0.000	0.000
26	A	540	PHE	0	0.022	0.002	13.974	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	541	GLN	0	-0.014	-0.020	14.950	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	542	VAL	0	-0.001	0.003	10.383	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	543	LEU	0	0.015	0.016	9.417	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	544	ASN	0	0.053	0.007	10.013	0.114	0.114	0.000	0.000	0.000	0.000
31	A	545	GLU	-1	-0.880	-0.947	9.072	-0.410	-0.410	0.000	0.000	0.000	0.000
32	A	546	LYS	1	0.891	0.959	10.051	0.033	0.033	0.000	0.000	0.000	0.000
33	A	547	LYS	1	0.935	0.961	11.821	0.526	0.526	0.000	0.000	0.000	0.000
34	A	548	GLN	0	0.008	0.019	12.802	0.024	0.024	0.000	0.000	0.000	0.000
35	A	549	ILE	0	0.012	0.006	14.328	0.024	0.024	0.000	0.000	0.000	0.000
36	A	550	TYR	0	-0.059	-0.032	14.837	0.023	0.023	0.000	0.000	0.000	0.000
37	A	551	ALA	0	-0.013	-0.010	16.301	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	552	ILE	0	-0.001	0.009	12.515	0.028	0.028	0.000	0.000	0.000	0.000
39	A	553	LYS	1	0.871	0.925	15.982	-0.166	-0.166	0.000	0.000	0.000	0.000
40	A	554	TYR	0	0.017	-0.009	16.424	0.028	0.028	0.000	0.000	0.000	0.000
41	A	555	VAL	0	-0.003	0.003	18.572	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	556	ASN	0	0.006	0.000	20.812	0.060	0.060	0.000	0.000	0.000	0.000
43	A	557	LEU	0	-0.031	-0.030	21.781	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	558	GLU	-1	-0.886	-0.934	22.858	0.338	0.338	0.000	0.000	0.000	0.000
45	A	559	GLU	-1	-0.873	-0.909	24.292	0.207	0.207	0.000	0.000	0.000	0.000
46	A	560	ALA	0	-0.076	-0.026	27.324	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	561	ASP	-1	-0.765	-0.842	28.982	0.129	0.129	0.000	0.000	0.000	0.000
48	A	562	ASN	0	0.030	-0.012	31.735	0.012	0.012	0.000	0.000	0.000	0.000
49	A	563	GLN	0	-0.048	-0.030	33.193	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	564	THR	0	-0.007	-0.009	28.744	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	565	LEU	0	0.016	0.012	27.324	0.002	0.002	0.000	0.000	0.000	0.000
52	A	566	ASP	-1	-0.834	-0.920	29.394	0.145	0.145	0.000	0.000	0.000	0.000
53	A	567	SER	0	-0.044	-0.013	31.303	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	568	TYR	0	0.009	-0.021	25.580	0.000	0.000	0.000	0.000	0.000	0.000
55	A	569	ARG	1	0.844	0.914	27.996	-0.171	-0.171	0.000	0.000	0.000	0.000
56	A	570	ASN	0	-0.003	-0.004	29.242	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	571	GLU	-1	-0.715	-0.856	28.217	0.088	0.088	0.000	0.000	0.000	0.000
58	A	572	ILE	0	0.008	0.003	23.911	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	573	ALA	0	-0.005	0.006	27.486	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	574	TYR	0	-0.030	-0.026	30.202	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	575	LEU	0	-0.002	-0.001	25.974	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	576	ASN	0	-0.020	-0.012	27.057	0.006	0.006	0.000	0.000	0.000	0.000
63	A	577	LYS	1	0.862	0.944	28.440	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	578	LEU	0	0.002	-0.026	32.239	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	579	GLN	0	0.046	0.036	25.592	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	580	GLN	0	-0.037	-0.012	30.766	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	581	HIS	0	-0.035	-0.017	33.110	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	582	SER	0	0.013	-0.003	33.867	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	583	ASP	-1	-0.830	-0.892	31.246	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	584	LYS	1	0.789	0.869	31.150	0.004	0.004	0.000	0.000	0.000	0.000
71	A	585	ILE	0	-0.028	0.001	29.771	0.002	0.002	0.000	0.000	0.000	0.000
72	A	586	ILE	0	-0.061	-0.018	24.876	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	587	ARG	1	0.816	0.887	24.117	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	588	LEU	0	-0.029	-0.025	21.459	0.006	0.006	0.000	0.000	0.000	0.000
75	A	589	TYR	0	0.004	-0.011	19.433	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	590	ASP	-1	-0.805	-0.891	17.735	0.293	0.293	0.000	0.000	0.000	0.000
77	A	591	TYR	0	-0.065	-0.046	19.018	0.006	0.006	0.000	0.000	0.000	0.000
78	A	592	GLU	-1	-0.835	-0.899	16.039	0.654	0.654	0.000	0.000	0.000	0.000
79	A	593	ILE	0	-0.025	-0.017	19.300	0.001	0.001	0.000	0.000	0.000	0.000
80	A	594	THR	0	0.020	0.014	18.993	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	595	ASP	-1	-0.898	-0.951	21.963	0.266	0.266	0.000	0.000	0.000	0.000
82	A	596	GLN	0	-0.003	-0.002	20.357	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	597	TYR	0	-0.114	-0.073	16.581	0.016	0.016	0.000	0.000	0.000	0.000
84	A	598	ILE	0	0.017	0.014	19.969	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	599	TYR	0	0.008	0.005	12.962	0.019	0.019	0.000	0.000	0.000	0.000
86	A	600	MET	0	-0.011	-0.009	17.569	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	601	VAL	0	0.003	0.016	15.141	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	602	MET	0	0.002	-0.004	17.674	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	603	GLU	-1	-0.775	-0.880	19.169	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	604	CYS	0	0.004	0.031	18.517	0.000	0.000	0.000	0.000	0.000	0.000
91	A	605	GLY	0	0.017	0.008	20.350	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	606	ASN	0	-0.069	-0.022	22.167	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	607	ILE	0	-0.016	-0.020	24.338	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	608	ASP	-1	-0.745	-0.827	26.474	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	609	LEU	0	0.059	0.013	28.855	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	610	ASN	0	-0.031	-0.016	32.027	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	611	SER	0	-0.101	-0.111	28.527	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	612	TRP	0	-0.013	0.001	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	613	LEU	0	0.019	0.003	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	614	LYS	1	0.896	0.967	30.549	0.023	0.023	0.000	0.000	0.000	0.000
101	A	615	LYS	1	0.946	0.994	27.981	0.090	0.090	0.000	0.000	0.000	0.000
102	A	616	LYS	1	0.783	0.904	33.617	0.048	0.048	0.000	0.000	0.000	0.000
103	A	617	LYS	1	0.859	0.922	36.531	0.027	0.027	0.000	0.000	0.000	0.000
104	A	618	SER	0	0.019	0.016	39.928	0.002	0.002	0.000	0.000	0.000	0.000
105	A	619	ILE	0	-0.036	-0.022	38.952	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	620	ASP	-1	-0.817	-0.897	40.672	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	621	PRO	0	0.037	0.005	42.635	0.002	0.002	0.000	0.000	0.000	0.000
108	A	622	TRP	0	0.003	0.000	39.225	0.002	0.002	0.000	0.000	0.000	0.000
109	A	623	GLU	-1	-0.748	-0.875	36.706	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	624	ARG	1	0.796	0.901	40.115	0.026	0.026	0.000	0.000	0.000	0.000
111	A	625	LYS	1	0.870	0.933	42.135	0.021	0.021	0.000	0.000	0.000	0.000
112	A	626	SER	0	-0.023	-0.007	38.395	0.004	0.004	0.000	0.000	0.000	0.000
113	A	627	TYR	0	-0.008	-0.038	35.140	0.002	0.002	0.000	0.000	0.000	0.000
114	A	628	TRP	0	0.033	0.012	38.572	0.005	0.005	0.000	0.000	0.000	0.000
115	A	629	LYS	1	0.904	0.942	41.242	0.017	0.017	0.000	0.000	0.000	0.000
116	A	630	ASN	0	-0.013	0.005	35.759	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	631	MET	0	-0.013	0.002	36.629	0.005	0.005	0.000	0.000	0.000	0.000
118	A	632	LEU	0	-0.004	0.004	38.137	0.005	0.005	0.000	0.000	0.000	0.000
119	A	633	GLU	-1	-0.800	-0.879	37.305	0.004	0.004	0.000	0.000	0.000	0.000
120	A	634	ALA	0	0.030	0.033	34.805	0.004	0.004	0.000	0.000	0.000	0.000
121	A	635	VAL	0	0.032	0.001	36.642	0.005	0.005	0.000	0.000	0.000	0.000
122	A	636	HIS	0	-0.026	-0.017	38.926	0.004	0.004	0.000	0.000	0.000	0.000
123	A	637	THR	0	-0.025	-0.023	36.172	0.002	0.002	0.000	0.000	0.000	0.000
124	A	638	ILE	0	0.003	-0.002	35.064	0.003	0.003	0.000	0.000	0.000	0.000
125	A	639	HIS	1	0.774	0.884	38.001	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	640	GLN	0	-0.041	-0.017	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	641	HIS	0	0.007	0.021	38.477	0.005	0.005	0.000	0.000	0.000	0.000
128	A	642	GLY	0	0.005	0.006	40.056	0.005	0.005	0.000	0.000	0.000	0.000
129	A	643	ILE	0	-0.004	0.016	35.584	0.001	0.001	0.000	0.000	0.000	0.000
130	A	644	VAL	0	-0.046	-0.041	39.772	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	645	HIS	0	-0.021	-0.012	33.562	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	646	SER	0	-0.080	-0.055	38.288	0.004	0.004	0.000	0.000	0.000	0.000
133	A	647	ASP	-1	-0.764	-0.867	35.143	0.048	0.048	0.000	0.000	0.000	0.000
134	A	648	LEU	0	-0.057	-0.014	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	649	LYS	1	0.801	0.881	33.985	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	650	PRO	0	0.000	-0.019	35.172	0.001	0.001	0.000	0.000	0.000	0.000
137	A	651	ALA	0	-0.011	-0.016	30.883	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	652	ASN	0	0.011	0.007	30.492	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	653	PHE	0	0.021	0.011	31.457	0.003	0.003	0.000	0.000	0.000	0.000
140	A	654	LEU	0	-0.004	-0.002	24.436	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	655	ILE	0	-0.005	-0.003	28.986	0.001	0.001	0.000	0.000	0.000	0.000
142	A	656	VAL	0	-0.002	-0.021	25.262	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	657	ASP	-1	-0.904	-0.946	26.160	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	658	GLY	0	-0.033	-0.010	28.724	0.002	0.002	0.000	0.000	0.000	0.000
145	A	659	MET	0	-0.053	-0.015	31.162	0.005	0.005	0.000	0.000	0.000	0.000
146	A	660	LEU	0	-0.041	-0.026	31.056	0.000	0.000	0.000	0.000	0.000	0.000
147	A	661	LYS	1	0.855	0.918	27.104	0.021	0.021	0.000	0.000	0.000	0.000
148	A	662	LEU	0	-0.025	-0.003	30.421	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	663	ILE	0	-0.020	-0.027	26.702	0.003	0.003	0.000	0.000	0.000	0.000
150	A	664	ASP	-1	-0.808	-0.876	27.408	0.072	0.072	0.000	0.000	0.000	0.000
151	A	665	PHE	0	-0.032	-0.050	29.946	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	666	GLY	0	0.016	0.019	32.505	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	667	ILE	0	-0.050	-0.006	32.722	0.000	0.000	0.000	0.000	0.000	0.000
154	A	668	ALA	0	0.022	0.007	28.968	0.004	0.004	0.000	0.000	0.000	0.000
155	A	669	ASN	0	0.043	0.018	30.660	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	670	GLN	0	-0.019	0.008	26.675	0.020	0.020	0.000	0.000	0.000	0.000
157	A	671	MET	0	-0.071	-0.014	23.939	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	684	VAL	0	0.028	0.009	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	685	GLY	0	0.025	-0.003	35.462	0.006	0.006	0.000	0.000	0.000	0.000
160	A	686	THR	0	-0.076	-0.036	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	687	VAL	0	0.090	0.039	39.853	0.000	0.000	0.000	0.000	0.000	0.000
162	A	688	ASN	0	-0.032	-0.014	42.016	0.001	0.001	0.000	0.000	0.000	0.000
163	A	689	TYR	0	0.048	0.016	39.227	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	690	MET	0	0.038	0.043	43.235	0.001	0.001	0.000	0.000	0.000	0.000
165	A	691	PRO	0	0.016	0.007	44.668	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	692	PRO	0	0.012	-0.006	47.673	0.002	0.002	0.000	0.000	0.000	0.000
167	A	693	GLU	-1	-0.733	-0.835	49.139	0.023	0.023	0.000	0.000	0.000	0.000
168	A	694	ALA	0	0.009	0.018	46.165	0.001	0.001	0.000	0.000	0.000	0.000
169	A	695	ILE	0	-0.009	-0.009	47.808	0.001	0.001	0.000	0.000	0.000	0.000
170	A	696	LYS	1	0.898	0.933	50.388	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	697	ASP	-1	-0.894	-0.940	49.739	0.035	0.035	0.000	0.000	0.000	0.000
172	A	698	MET	0	-0.024	0.015	46.565	0.001	0.001	0.000	0.000	0.000	0.000
173	A	699	SER	0	-0.078	-0.034	51.149	0.002	0.002	0.000	0.000	0.000	0.000
174	A	711	ILE	0	0.081	0.052	43.515	0.000	0.000	0.000	0.000	0.000	0.000
175	A	712	SER	0	-0.017	-0.022	46.974	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	713	PRO	0	0.054	0.017	44.984	0.000	0.000	0.000	0.000	0.000	0.000
177	A	714	LYS	1	0.826	0.897	45.852	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	715	SER	0	-0.007	-0.030	45.294	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	716	ASP	-1	-0.711	-0.831	41.173	0.033	0.033	0.000	0.000	0.000	0.000
180	A	717	VAL	0	-0.046	-0.017	43.357	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	718	TRP	0	0.044	0.040	45.865	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	719	SER	0	-0.010	-0.007	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	720	LEU	0	0.001	-0.008	39.510	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	721	GLY	0	0.044	0.020	42.613	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	722	CYS	0	-0.041	-0.014	43.966	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	723	ILE	0	-0.045	-0.022	38.110	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	724	LEU	0	0.028	0.009	41.573	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	725	TYR	0	-0.022	-0.020	43.724	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	726	TYR	0	-0.041	-0.011	37.240	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	727	MET	0	-0.072	-0.027	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	728	THR	0	-0.025	-0.023	42.204	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	729	TYR	0	-0.009	-0.027	45.907	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	730	GLY	0	-0.005	0.019	43.018	0.000	0.000	0.000	0.000	0.000	0.000
194	A	731	LYS	1	0.865	0.921	42.684	0.003	0.003	0.000	0.000	0.000	0.000
195	A	732	THR	0	0.017	-0.004	43.317	0.001	0.001	0.000	0.000	0.000	0.000
196	A	733	PRO	0	0.025	0.014	45.177	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	734	PHE	0	0.071	0.020	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	735	GLN	0	-0.013	0.007	41.174	0.001	0.001	0.000	0.000	0.000	0.000
199	A	736	GLN	0	0.047	0.019	46.211	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	737	ILE	0	-0.025	0.005	48.876	0.000	0.000	0.000	0.000	0.000	0.000
201	A	738	ILE	0	0.042	0.010	46.294	0.002	0.002	0.000	0.000	0.000	0.000
202	A	739	ASN	0	0.024	0.023	47.215	0.003	0.003	0.000	0.000	0.000	0.000
203	A	740	GLN	0	0.095	0.029	44.289	0.001	0.001	0.000	0.000	0.000	0.000
204	A	741	ILE	0	0.053	0.027	47.693	0.001	0.001	0.000	0.000	0.000	0.000
205	A	742	SER	0	0.000	-0.013	50.772	0.000	0.000	0.000	0.000	0.000	0.000
206	A	743	LYS	1	0.809	0.905	44.168	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	744	LEU	0	0.017	0.020	47.370	0.000	0.000	0.000	0.000	0.000	0.000
208	A	745	HIS	0	0.052	0.020	50.902	0.000	0.000	0.000	0.000	0.000	0.000
209	A	746	ALA	0	0.007	0.008	52.531	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	747	ILE	0	-0.025	0.004	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	748	ILE	0	-0.028	-0.011	52.244	0.000	0.000	0.000	0.000	0.000	0.000
212	A	749	ASP	-1	-0.810	-0.894	54.795	0.010	0.010	0.000	0.000	0.000	0.000
213	A	750	PRO	0	-0.086	-0.047	57.926	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	751	ASN	0	-0.043	-0.032	59.915	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	752	HIS	0	0.005	0.009	54.830	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	753	GLU	-1	-0.923	-0.948	57.302	0.002	0.002	0.000	0.000	0.000	0.000
217	A	754	ILE	0	-0.053	-0.021	52.338	0.000	0.000	0.000	0.000	0.000	0.000
218	A	755	GLU	-1	-0.893	-0.943	53.842	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	756	PHE	0	0.021	-0.002	51.764	0.000	0.000	0.000	0.000	0.000	0.000
220	A	757	PRO	0	0.043	0.032	52.428	0.000	0.000	0.000	0.000	0.000	0.000
221	A	758	ASP	-1	-0.792	-0.863	54.276	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	759	ILE	0	-0.001	0.007	51.057	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	760	PRO	0	0.017	0.006	52.430	0.001	0.001	0.000	0.000	0.000	0.000
224	A	761	GLU	-1	-0.773	-0.862	48.211	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	762	LYS	1	0.856	0.893	52.695	0.012	0.012	0.000	0.000	0.000	0.000
226	A	763	ASP	-1	-0.887	-0.934	52.552	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	764	LEU	0	-0.009	-0.003	47.432	0.002	0.002	0.000	0.000	0.000	0.000
228	A	765	GLN	0	-0.010	-0.022	50.973	0.001	0.001	0.000	0.000	0.000	0.000
229	A	766	ASP	-1	-0.832	-0.893	53.421	0.000	0.000	0.000	0.000	0.000	0.000
230	A	767	VAL	0	-0.017	0.000	48.142	0.002	0.002	0.000	0.000	0.000	0.000
231	A	768	LEU	0	-0.006	-0.001	47.297	0.002	0.002	0.000	0.000	0.000	0.000
232	A	769	LYS	1	0.922	0.973	50.764	0.006	0.006	0.000	0.000	0.000	0.000
233	A	770	CYS	0	-0.052	-0.046	53.644	0.002	0.002	0.000	0.000	0.000	0.000
234	A	771	CYS	0	-0.074	-0.042	48.267	0.002	0.002	0.000	0.000	0.000	0.000
235	A	772	LEU	0	-0.013	-0.012	47.910	0.002	0.002	0.000	0.000	0.000	0.000
236	A	773	LYS	1	0.891	0.954	51.682	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	774	ARG	1	0.815	0.880	53.584	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	775	ASP	-1	-0.817	-0.894	54.155	0.017	0.017	0.000	0.000	0.000	0.000
239	A	776	PRO	0	0.030	0.020	51.577	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	777	LYS	1	0.915	0.950	53.373	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	778	GLN	0	0.044	0.006	56.211	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	779	ARG	1	0.689	0.838	49.082	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	780	ILE	0	0.030	0.036	50.182	0.001	0.001	0.000	0.000	0.000	0.000
244	A	781	SER	0	-0.040	-0.068	49.420	0.002	0.002	0.000	0.000	0.000	0.000
245	A	782	ILE	0	0.030	0.004	43.459	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	783	PRO	0	0.027	0.001	46.808	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	784	GLU	-1	-0.807	-0.861	48.856	0.007	0.007	0.000	0.000	0.000	0.000
248	A	785	LEU	0	-0.021	-0.015	46.745	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	786	LEU	0	-0.024	-0.015	43.438	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	787	ALA	0	-0.003	0.006	47.559	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	788	HIS	0	-0.011	0.004	50.566	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	789	PRO	0	0.065	0.022	51.379	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	790	TYR	0	0.003	-0.029	46.208	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	791	VAL	0	-0.022	-0.004	46.213	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	792	GLN	0	-0.036	-0.019	47.795	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	793	ILE	0	0.001	0.014	50.514	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	794	GLN	0	-0.010	-0.002	48.347	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	795	THR	0	0.030	0.004	49.423	0.000	0.000	0.000	0.000	0.000	0.000
259	A	796	HIS	1	0.899	0.972	42.417	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:515:ASN)