FMO DATABASE

FMODB ID: 94VZ2

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	OptH
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	-3626127.458214
FMO2-HF: Nuclear repulsion	3519647.38352
FMO2-HF: Total energy	-106480.074694
FMO2-MP2: Total energy	-106788.026066

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.
-2.161	-0.243	0.053	-0.638	-1.332	0.003

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 : -0.048 / q_NPA : -0.045

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	0.000	-0.016	3.261	0.261	1.942	0.054	-0.603	-1.132	0.003
4	A	518	ILE	0	0.002	0.033	4.981	-0.980	-0.946	-0.001	-0.008	-0.024	0.000
5	A	519	SER	0	0.001	-0.032	8.549	0.322	0.322	0.000	0.000	0.000	0.000
6	A	520	VAL	0	0.006	-0.004	10.322	-0.222	-0.222	0.000	0.000	0.000	0.000
7	A	521	LYS	1	0.875	0.924	13.739	-0.411	-0.411	0.000	0.000	0.000	0.000
8	A	522	GLY	0	-0.028	0.010	12.825	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	523	ARG	1	0.919	0.951	10.742	-0.777	-0.777	0.000	0.000	0.000	0.000
10	A	524	ILE	0	0.059	0.039	4.122	-0.465	-0.262	0.000	-0.027	-0.176	0.000
11	A	525	TYR	0	-0.062	-0.038	7.514	-0.394	-0.394	0.000	0.000	0.000	0.000
12	A	526	SER	0	0.066	0.032	5.539	-0.143	-0.143	0.000	0.000	0.000	0.000
13	A	527	ILE	0	0.007	0.004	7.108	-0.369	-0.369	0.000	0.000	0.000	0.000
14	A	528	LEU	0	-0.029	-0.014	7.988	-0.307	-0.307	0.000	0.000	0.000	0.000
15	A	529	LYS	1	0.933	0.957	10.481	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	530	GLN	0	0.041	0.048	13.356	0.073	0.073	0.000	0.000	0.000	0.000
17	A	531	ILE	0	-0.039	-0.030	16.150	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	532	GLY	0	-0.018	-0.015	19.410	0.014	0.014	0.000	0.000	0.000	0.000
19	A	533	SER	0	-0.014	0.001	22.861	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	534	GLY	0	-0.011	-0.025	20.559	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	535	GLY	0	-0.036	-0.012	21.165	0.005	0.005	0.000	0.000	0.000	0.000
22	A	536	SER	0	0.047	0.026	22.685	0.012	0.012	0.000	0.000	0.000	0.000
23	A	537	SER	0	0.067	0.024	22.409	0.024	0.024	0.000	0.000	0.000	0.000
24	A	538	LYS	1	0.912	0.954	17.557	-0.253	-0.253	0.000	0.000	0.000	0.000
25	A	539	VAL	0	0.049	0.025	18.797	0.041	0.041	0.000	0.000	0.000	0.000
26	A	540	PHE	0	0.010	0.000	13.556	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	541	GLN	0	0.003	0.004	14.303	0.006	0.006	0.000	0.000	0.000	0.000
28	A	542	VAL	0	-0.015	-0.011	10.235	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	543	LEU	0	0.051	0.030	9.224	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	544	ASN	0	0.094	0.028	9.159	0.295	0.295	0.000	0.000	0.000	0.000
31	A	545	GLU	-1	-0.860	-0.926	9.464	0.768	0.768	0.000	0.000	0.000	0.000
32	A	546	LYS	1	0.912	0.999	10.393	-0.618	-0.618	0.000	0.000	0.000	0.000
33	A	547	LYS	1	0.918	0.950	11.721	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	548	GLN	0	-0.051	-0.046	12.760	0.014	0.014	0.000	0.000	0.000	0.000
35	A	549	ILE	0	0.047	0.026	13.740	0.104	0.104	0.000	0.000	0.000	0.000
36	A	550	TYR	0	-0.106	-0.040	14.435	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	551	ALA	0	-0.014	-0.010	15.889	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	552	ILE	0	0.013	0.020	12.719	0.022	0.022	0.000	0.000	0.000	0.000
39	A	553	LYS	1	0.878	0.943	16.135	-0.311	-0.311	0.000	0.000	0.000	0.000
40	A	554	TYR	0	0.029	-0.010	16.633	0.040	0.040	0.000	0.000	0.000	0.000
41	A	555	VAL	0	-0.019	0.001	18.767	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	556	ASN	0	0.052	0.029	20.612	0.028	0.028	0.000	0.000	0.000	0.000
43	A	557	LEU	0	0.005	-0.019	21.717	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	558	GLU	-1	-0.961	-0.972	21.951	0.218	0.218	0.000	0.000	0.000	0.000
45	A	559	GLU	-1	-1.006	-1.008	25.120	0.166	0.166	0.000	0.000	0.000	0.000
46	A	560	ALA	0	-0.087	-0.028	27.641	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	561	ASP	-1	-0.781	-0.885	29.381	0.124	0.124	0.000	0.000	0.000	0.000
48	A	562	ASN	0	-0.003	-0.018	32.257	0.013	0.013	0.000	0.000	0.000	0.000
49	A	563	GLN	0	0.015	0.016	33.792	0.008	0.008	0.000	0.000	0.000	0.000
50	A	564	THR	0	0.066	0.052	29.235	0.005	0.005	0.000	0.000	0.000	0.000
51	A	565	LEU	0	0.016	0.046	28.273	0.011	0.011	0.000	0.000	0.000	0.000
52	A	566	ASP	-1	-0.888	-0.965	30.176	0.156	0.156	0.000	0.000	0.000	0.000
53	A	567	SER	0	-0.091	-0.075	31.514	0.005	0.005	0.000	0.000	0.000	0.000
54	A	568	TYR	0	0.059	0.002	26.486	0.004	0.004	0.000	0.000	0.000	0.000
55	A	569	ARG	1	0.894	0.962	28.241	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	570	ASN	0	0.003	-0.009	29.639	0.002	0.002	0.000	0.000	0.000	0.000
57	A	571	GLU	-1	-0.750	-0.867	28.504	0.171	0.171	0.000	0.000	0.000	0.000
58	A	572	ILE	0	0.007	-0.002	24.455	0.004	0.004	0.000	0.000	0.000	0.000
59	A	573	ALA	0	-0.003	0.009	27.782	0.003	0.003	0.000	0.000	0.000	0.000
60	A	574	TYR	0	0.002	-0.002	30.527	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	575	LEU	0	0.003	0.011	25.740	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	576	ASN	0	-0.035	-0.032	26.015	0.024	0.024	0.000	0.000	0.000	0.000
63	A	577	LYS	1	0.919	0.959	28.514	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	578	LEU	0	-0.017	-0.029	32.088	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	579	GLN	0	-0.005	0.001	25.206	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	580	GLN	0	-0.034	-0.034	30.435	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	581	HIS	0	-0.031	-0.007	32.541	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	582	SER	0	0.031	0.025	33.570	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	583	ASP	-1	-0.834	-0.921	31.002	0.138	0.138	0.000	0.000	0.000	0.000
70	A	584	LYS	1	0.836	0.913	31.248	-0.109	-0.109	0.000	0.000	0.000	0.000
71	A	585	ILE	0	-0.021	-0.001	29.636	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	586	ILE	0	-0.066	-0.024	24.271	0.008	0.008	0.000	0.000	0.000	0.000
73	A	587	ARG	1	0.826	0.939	23.894	-0.204	-0.204	0.000	0.000	0.000	0.000
74	A	588	LEU	0	-0.022	-0.013	21.344	0.017	0.017	0.000	0.000	0.000	0.000
75	A	589	TYR	0	-0.004	-0.012	19.140	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	590	ASP	-1	-0.827	-0.921	17.938	0.506	0.506	0.000	0.000	0.000	0.000
77	A	591	TYR	0	-0.040	-0.031	18.885	0.005	0.005	0.000	0.000	0.000	0.000
78	A	592	GLU	-1	-0.820	-0.890	15.950	0.689	0.689	0.000	0.000	0.000	0.000
79	A	593	ILE	0	-0.043	-0.015	19.404	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	594	THR	0	-0.035	0.019	19.928	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	595	ASP	-1	-0.874	-0.943	22.610	0.202	0.202	0.000	0.000	0.000	0.000
82	A	596	GLN	0	0.042	0.005	20.623	0.003	0.003	0.000	0.000	0.000	0.000
83	A	597	TYR	0	-0.060	-0.055	16.858	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	598	ILE	0	0.016	0.018	20.461	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	599	TYR	0	-0.022	-0.011	13.518	0.028	0.028	0.000	0.000	0.000	0.000
86	A	600	MET	0	-0.010	0.016	17.902	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	601	VAL	0	0.014	0.010	14.902	0.008	0.008	0.000	0.000	0.000	0.000
88	A	602	MET	0	-0.025	-0.030	17.665	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	603	GLU	-1	-0.778	-0.893	19.049	0.242	0.242	0.000	0.000	0.000	0.000
90	A	604	CYS	0	0.008	0.014	18.266	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	605	GLY	0	0.026	-0.021	20.154	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	606	ASN	0	-0.098	-0.022	21.805	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	607	ILE	0	0.022	-0.010	23.893	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	608	ASP	-1	-0.745	-0.840	25.842	0.097	0.097	0.000	0.000	0.000	0.000
95	A	609	LEU	0	0.014	-0.005	28.239	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	610	ASN	0	-0.011	-0.011	30.931	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	611	SER	0	-0.081	-0.068	27.691	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	612	TRP	0	-0.022	-0.016	30.157	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	613	LEU	0	-0.006	-0.005	31.581	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	614	LYS	1	0.865	0.948	30.412	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	615	LYS	1	0.955	1.001	28.272	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	616	LYS	1	0.878	0.952	33.349	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	617	LYS	1	0.940	0.952	35.939	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	618	SER	0	0.053	0.022	39.497	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	619	ILE	0	-0.106	-0.022	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	620	ASP	-1	-0.756	-0.856	40.094	0.039	0.039	0.000	0.000	0.000	0.000
107	A	621	PRO	0	0.026	0.004	41.843	0.004	0.004	0.000	0.000	0.000	0.000
108	A	622	TRP	0	-0.013	-0.014	38.504	0.002	0.002	0.000	0.000	0.000	0.000
109	A	623	GLU	-1	-0.862	-0.945	35.663	0.058	0.058	0.000	0.000	0.000	0.000
110	A	624	ARG	1	0.763	0.872	39.649	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	625	LYS	1	0.965	0.990	41.297	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	626	SER	0	-0.026	-0.004	38.000	0.004	0.004	0.000	0.000	0.000	0.000
113	A	627	TYR	0	0.009	-0.033	33.757	0.007	0.007	0.000	0.000	0.000	0.000
114	A	628	TRP	0	0.022	0.000	38.120	0.006	0.006	0.000	0.000	0.000	0.000
115	A	629	LYS	1	0.936	0.971	40.825	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	630	ASN	0	0.006	0.011	35.589	0.002	0.002	0.000	0.000	0.000	0.000
117	A	631	MET	0	-0.003	-0.002	36.960	0.004	0.004	0.000	0.000	0.000	0.000
118	A	632	LEU	0	-0.009	-0.001	38.202	0.003	0.003	0.000	0.000	0.000	0.000
119	A	633	GLU	-1	-0.850	-0.923	37.439	0.105	0.105	0.000	0.000	0.000	0.000
120	A	634	ALA	0	0.026	0.020	34.787	0.003	0.003	0.000	0.000	0.000	0.000
121	A	635	VAL	0	0.017	-0.005	36.605	0.003	0.003	0.000	0.000	0.000	0.000
122	A	636	HIS	0	-0.006	-0.007	38.966	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	637	THR	0	-0.014	-0.016	36.162	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	638	ILE	0	-0.001	0.004	35.496	0.000	0.000	0.000	0.000	0.000	0.000
125	A	639	HIS	1	0.761	0.874	38.265	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	640	GLN	0	-0.038	-0.014	41.243	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	641	HIS	0	-0.061	-0.016	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	642	GLY	0	-0.024	-0.012	40.575	0.002	0.002	0.000	0.000	0.000	0.000
129	A	643	ILE	0	0.004	0.010	35.794	0.000	0.000	0.000	0.000	0.000	0.000
130	A	644	VAL	0	-0.055	-0.040	39.891	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	645	HIS	0	0.003	0.012	33.530	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	646	SER	0	-0.085	-0.060	38.368	0.000	0.000	0.000	0.000	0.000	0.000
133	A	647	ASP	-1	-0.820	-0.896	36.031	0.093	0.093	0.000	0.000	0.000	0.000
134	A	648	LEU	0	-0.044	-0.018	36.417	0.001	0.001	0.000	0.000	0.000	0.000
135	A	649	LYS	1	0.791	0.885	33.129	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	650	PRO	0	0.007	-0.018	34.578	0.006	0.006	0.000	0.000	0.000	0.000
137	A	651	ALA	0	-0.001	-0.008	30.065	0.002	0.002	0.000	0.000	0.000	0.000
138	A	652	ASN	0	0.017	0.028	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	653	PHE	0	0.036	0.023	31.405	0.007	0.007	0.000	0.000	0.000	0.000
140	A	654	LEU	0	0.000	0.024	24.412	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	655	ILE	0	-0.025	-0.019	28.345	0.001	0.001	0.000	0.000	0.000	0.000
142	A	656	VAL	0	-0.022	-0.027	25.349	0.002	0.002	0.000	0.000	0.000	0.000
143	A	657	ASP	-1	-0.868	-0.937	26.247	0.139	0.139	0.000	0.000	0.000	0.000
144	A	658	GLY	0	-0.055	-0.025	28.735	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	659	MET	0	-0.030	-0.002	30.941	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	660	LEU	0	-0.034	-0.011	30.756	0.008	0.008	0.000	0.000	0.000	0.000
147	A	661	LYS	1	0.818	0.913	27.367	-0.173	-0.173	0.000	0.000	0.000	0.000
148	A	662	LEU	0	-0.039	-0.003	30.679	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	663	ILE	0	-0.032	-0.029	26.964	0.012	0.012	0.000	0.000	0.000	0.000
150	A	664	ASP	-1	-0.861	-0.937	27.754	0.161	0.161	0.000	0.000	0.000	0.000
151	A	665	PHE	0	-0.015	-0.044	30.140	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	666	GLY	0	0.004	0.019	32.640	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	667	ILE	0	-0.045	-0.003	32.936	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	668	ALA	0	0.019	-0.004	29.390	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	669	ASN	0	0.008	0.020	29.730	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	670	GLN	0	-0.074	-0.057	26.827	0.004	0.004	0.000	0.000	0.000	0.000
157	A	671	MET	0	-0.025	0.016	23.073	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	684	VAL	0	0.024	-0.009	31.305	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	685	GLY	0	0.013	0.023	34.684	0.001	0.001	0.000	0.000	0.000	0.000
160	A	686	THR	0	-0.076	-0.036	36.790	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	687	VAL	0	0.151	0.058	39.258	0.003	0.003	0.000	0.000	0.000	0.000
162	A	688	ASN	0	-0.063	-0.054	41.495	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	689	TYR	0	0.027	0.004	38.386	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	690	MET	0	0.039	0.039	42.499	0.003	0.003	0.000	0.000	0.000	0.000
165	A	691	PRO	0	0.005	0.010	44.480	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	692	PRO	0	0.018	-0.002	47.607	0.000	0.000	0.000	0.000	0.000	0.000
167	A	693	GLU	-1	-0.749	-0.886	49.530	0.057	0.057	0.000	0.000	0.000	0.000
168	A	694	ALA	0	-0.001	0.010	46.564	0.000	0.000	0.000	0.000	0.000	0.000
169	A	695	ILE	0	-0.001	0.012	48.150	0.000	0.000	0.000	0.000	0.000	0.000
170	A	696	LYS	1	0.909	0.931	50.171	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	697	ASP	-1	-0.917	-0.960	50.202	0.058	0.058	0.000	0.000	0.000	0.000
172	A	698	MET	0	-0.046	0.008	46.827	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	699	SER	0	-0.042	-0.003	51.323	0.000	0.000	0.000	0.000	0.000	0.000
174	A	711	ILE	0	0.068	0.027	43.800	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	712	SER	0	0.007	0.010	47.209	0.001	0.001	0.000	0.000	0.000	0.000
176	A	713	PRO	0	0.093	0.030	44.958	0.001	0.001	0.000	0.000	0.000	0.000
177	A	714	LYS	1	0.849	0.915	45.763	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	715	SER	0	-0.002	-0.003	45.421	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	716	ASP	-1	-0.691	-0.821	41.231	0.091	0.091	0.000	0.000	0.000	0.000
180	A	717	VAL	0	-0.071	-0.029	43.349	0.000	0.000	0.000	0.000	0.000	0.000
181	A	718	TRP	0	0.045	0.034	45.353	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	719	SER	0	-0.004	-0.004	41.173	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	720	LEU	0	0.021	0.004	39.518	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	721	GLY	0	0.047	0.025	42.281	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	722	CYS	0	-0.074	-0.022	43.148	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	723	ILE	0	-0.044	-0.020	37.348	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	724	LEU	0	0.020	0.016	41.072	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	725	TYR	0	-0.021	-0.045	43.170	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	726	TYR	0	-0.032	0.019	37.354	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	727	MET	0	-0.119	-0.044	37.325	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	728	THR	0	-0.009	0.002	41.823	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	729	TYR	0	-0.014	-0.018	45.460	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	730	GLY	0	-0.062	-0.020	42.174	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	731	LYS	1	1.004	0.964	42.652	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	732	THR	0	-0.022	-0.003	41.763	0.002	0.002	0.000	0.000	0.000	0.000
196	A	733	PRO	0	0.014	0.008	44.448	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	734	PHE	0	0.069	0.033	46.805	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	735	GLN	0	-0.021	-0.020	40.605	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	736	GLN	0	0.047	0.017	45.557	0.001	0.001	0.000	0.000	0.000	0.000
200	A	737	ILE	0	-0.013	0.016	48.296	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	738	ILE	0	0.057	0.019	45.411	0.002	0.002	0.000	0.000	0.000	0.000
202	A	739	ASN	0	0.048	0.032	46.545	0.003	0.003	0.000	0.000	0.000	0.000
203	A	740	GLN	0	0.035	-0.011	43.633	0.003	0.003	0.000	0.000	0.000	0.000
204	A	741	ILE	0	0.042	0.023	47.143	0.001	0.001	0.000	0.000	0.000	0.000
205	A	742	SER	0	-0.012	-0.007	50.312	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	743	LYS	1	0.863	0.948	43.376	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	744	LEU	0	0.022	0.011	46.424	0.000	0.000	0.000	0.000	0.000	0.000
208	A	745	HIS	0	0.061	0.026	50.056	0.001	0.001	0.000	0.000	0.000	0.000
209	A	746	ALA	0	-0.005	0.003	52.047	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	747	ILE	0	-0.057	-0.034	47.345	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	748	ILE	0	-0.036	-0.020	51.562	0.001	0.001	0.000	0.000	0.000	0.000
212	A	749	ASP	-1	-0.854	-0.915	54.273	0.032	0.032	0.000	0.000	0.000	0.000
213	A	750	PRO	0	-0.059	-0.041	57.348	0.000	0.000	0.000	0.000	0.000	0.000
214	A	751	ASN	0	0.024	0.004	59.187	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	752	HIS	0	0.003	0.004	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	753	GLU	-1	-0.987	-0.975	56.095	0.031	0.031	0.000	0.000	0.000	0.000
217	A	754	ILE	0	-0.040	-0.008	51.175	0.000	0.000	0.000	0.000	0.000	0.000
218	A	755	GLU	-1	-0.882	-0.944	53.348	0.027	0.027	0.000	0.000	0.000	0.000
219	A	756	PHE	0	-0.033	-0.043	51.446	0.002	0.002	0.000	0.000	0.000	0.000
220	A	757	PRO	0	0.026	0.020	52.069	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	758	ASP	-1	-0.874	-0.926	53.666	0.028	0.028	0.000	0.000	0.000	0.000
222	A	759	ILE	0	-0.011	0.000	50.190	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	760	PRO	0	-0.026	-0.021	51.579	0.000	0.000	0.000	0.000	0.000	0.000
224	A	761	GLU	-1	-0.812	-0.908	47.870	0.041	0.041	0.000	0.000	0.000	0.000
225	A	762	LYS	1	0.965	0.977	52.448	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	763	ASP	-1	-0.890	-0.929	52.190	0.039	0.039	0.000	0.000	0.000	0.000
227	A	764	LEU	0	-0.014	-0.014	46.834	0.002	0.002	0.000	0.000	0.000	0.000
228	A	765	GLN	0	0.033	0.010	50.510	0.001	0.001	0.000	0.000	0.000	0.000
229	A	766	ASP	-1	-0.855	-0.933	52.916	0.041	0.041	0.000	0.000	0.000	0.000
230	A	767	VAL	0	0.018	0.023	47.820	0.001	0.001	0.000	0.000	0.000	0.000
231	A	768	LEU	0	-0.014	0.000	46.872	0.002	0.002	0.000	0.000	0.000	0.000
232	A	769	LYS	1	0.958	0.986	50.234	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	770	CYS	0	-0.068	-0.029	52.965	0.000	0.000	0.000	0.000	0.000	0.000
234	A	771	CYS	0	-0.037	-0.032	48.061	0.002	0.002	0.000	0.000	0.000	0.000
235	A	772	LEU	0	-0.006	-0.008	47.729	0.002	0.002	0.000	0.000	0.000	0.000
236	A	773	LYS	1	0.948	0.999	51.273	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	774	ARG	1	0.853	0.902	53.364	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	775	ASP	-1	-0.867	-0.917	54.454	0.046	0.046	0.000	0.000	0.000	0.000
239	A	776	PRO	0	0.046	0.029	51.955	0.000	0.000	0.000	0.000	0.000	0.000
240	A	777	LYS	1	0.922	0.942	53.567	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	778	GLN	0	-0.016	-0.002	56.267	0.000	0.000	0.000	0.000	0.000	0.000
242	A	779	ARG	1	0.642	0.820	49.019	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	780	ILE	0	0.046	0.032	50.229	0.001	0.001	0.000	0.000	0.000	0.000
244	A	781	SER	0	-0.052	-0.043	49.777	0.003	0.003	0.000	0.000	0.000	0.000
245	A	782	ILE	0	0.052	0.007	43.694	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	783	PRO	0	0.036	-0.001	47.018	0.000	0.000	0.000	0.000	0.000	0.000
247	A	784	GLU	-1	-0.810	-0.891	49.035	0.051	0.051	0.000	0.000	0.000	0.000
248	A	785	LEU	0	-0.016	-0.014	46.547	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	786	LEU	0	-0.056	-0.014	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	787	ALA	0	-0.004	0.004	47.658	0.000	0.000	0.000	0.000	0.000	0.000
251	A	788	HIS	0	-0.029	0.006	50.385	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	789	PRO	0	0.076	0.031	50.955	0.002	0.002	0.000	0.000	0.000	0.000
253	A	790	TYR	0	0.027	-0.005	45.410	0.001	0.001	0.000	0.000	0.000	0.000
254	A	791	VAL	0	-0.050	-0.040	45.783	0.001	0.001	0.000	0.000	0.000	0.000
255	A	792	GLN	0	-0.057	-0.029	47.600	0.001	0.001	0.000	0.000	0.000	0.000
256	A	793	ILE	0	-0.009	0.015	50.286	0.000	0.000	0.000	0.000	0.000	0.000
257	A	794	GLN	0	-0.013	-0.006	47.282	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	795	THR	0	-0.011	-0.020	49.471	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	796	HIS	1	0.951	0.993	42.536	-0.042	-0.042	0.000	0.000	0.000	0.000

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