FMO DATABASE

FMODB ID: MV14Z

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3624338.200754
FMO2-HF: Nuclear repulsion	3517855.585618
FMO2-HF: Total energy	-106482.615135
FMO2-MP2: Total energy	-106790.208227

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.
-3.211	-0.329	0.634	-1.295	-2.22	0.008

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 : -0.041 / q_NPA : -0.021

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	0.002	-0.016	2.708	-0.763	1.753	0.635	-1.215	-1.937	0.008
4	A	518	ILE	0	0.015	0.033	4.443	-1.390	-1.337	0.001	-0.033	-0.020	0.000
5	A	519	SER	0	0.014	-0.017	8.120	0.214	0.214	0.000	0.000	0.000	0.000
6	A	520	VAL	0	-0.008	-0.016	9.919	-0.226	-0.226	0.000	0.000	0.000	0.000
7	A	521	LYS	1	0.837	0.905	13.406	-0.380	-0.380	0.000	0.000	0.000	0.000
8	A	522	GLY	0	-0.028	0.008	12.602	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	523	ARG	1	0.917	0.951	10.696	-0.623	-0.623	0.000	0.000	0.000	0.000
10	A	524	ILE	0	0.061	0.037	4.223	-0.343	-0.131	-0.001	-0.025	-0.186	0.000
11	A	525	TYR	0	-0.054	-0.036	7.235	-0.623	-0.623	0.000	0.000	0.000	0.000
12	A	526	SER	0	0.006	0.010	4.651	0.138	0.239	-0.001	-0.022	-0.077	0.000
13	A	527	ILE	0	0.038	0.010	7.089	-0.365	-0.365	0.000	0.000	0.000	0.000
14	A	528	LEU	0	-0.011	-0.002	8.202	-0.351	-0.351	0.000	0.000	0.000	0.000
15	A	529	LYS	1	0.941	0.968	10.678	0.045	0.045	0.000	0.000	0.000	0.000
16	A	530	GLN	0	-0.005	0.016	13.624	0.078	0.078	0.000	0.000	0.000	0.000
17	A	531	ILE	0	-0.030	-0.022	16.474	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	532	GLY	0	-0.015	-0.013	19.698	0.019	0.019	0.000	0.000	0.000	0.000
19	A	533	SER	0	-0.014	0.002	22.815	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	534	GLY	0	0.023	-0.009	20.506	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	535	GLY	0	-0.037	0.000	21.068	0.000	0.000	0.000	0.000	0.000	0.000
22	A	536	SER	0	0.051	0.029	22.713	0.009	0.009	0.000	0.000	0.000	0.000
23	A	537	SER	0	0.048	0.009	22.442	0.024	0.024	0.000	0.000	0.000	0.000
24	A	538	LYS	1	0.877	0.925	17.261	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	539	VAL	0	0.049	0.027	18.558	0.043	0.043	0.000	0.000	0.000	0.000
26	A	540	PHE	0	0.018	0.003	13.897	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	541	GLN	0	-0.001	-0.013	14.562	0.013	0.013	0.000	0.000	0.000	0.000
28	A	542	VAL	0	-0.015	-0.008	10.027	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	543	LEU	0	0.041	0.028	9.152	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	544	ASN	0	0.041	0.011	9.222	0.262	0.262	0.000	0.000	0.000	0.000
31	A	545	GLU	-1	-0.820	-0.915	9.744	0.286	0.286	0.000	0.000	0.000	0.000
32	A	546	LYS	1	0.916	1.002	10.738	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	547	LYS	1	0.902	0.939	11.718	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	548	GLN	0	-0.016	-0.024	12.761	0.012	0.012	0.000	0.000	0.000	0.000
35	A	549	ILE	0	0.014	0.013	13.882	0.072	0.072	0.000	0.000	0.000	0.000
36	A	550	TYR	0	-0.083	-0.040	14.430	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	551	ALA	0	-0.005	-0.005	15.825	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	552	ILE	0	0.001	0.015	12.346	0.028	0.028	0.000	0.000	0.000	0.000
39	A	553	LYS	1	0.852	0.914	15.815	-0.231	-0.231	0.000	0.000	0.000	0.000
40	A	554	TYR	0	0.022	-0.010	16.252	0.040	0.040	0.000	0.000	0.000	0.000
41	A	555	VAL	0	-0.018	-0.002	18.375	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	556	ASN	0	0.009	-0.007	20.720	0.050	0.050	0.000	0.000	0.000	0.000
43	A	557	LEU	0	-0.011	-0.019	21.740	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	558	GLU	-1	-0.901	-0.942	22.641	0.199	0.199	0.000	0.000	0.000	0.000
45	A	559	GLU	-1	-0.959	-0.972	24.517	0.116	0.116	0.000	0.000	0.000	0.000
46	A	560	ALA	0	-0.086	-0.034	27.648	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	561	ASP	-1	-0.737	-0.830	29.335	0.095	0.095	0.000	0.000	0.000	0.000
48	A	562	ASN	0	0.027	-0.009	31.978	0.012	0.012	0.000	0.000	0.000	0.000
49	A	563	GLN	0	-0.014	-0.006	33.307	0.006	0.006	0.000	0.000	0.000	0.000
50	A	564	THR	0	0.000	-0.004	28.972	0.004	0.004	0.000	0.000	0.000	0.000
51	A	565	LEU	0	0.016	0.011	27.462	0.008	0.008	0.000	0.000	0.000	0.000
52	A	566	ASP	-1	-0.848	-0.931	29.667	0.130	0.130	0.000	0.000	0.000	0.000
53	A	567	SER	0	-0.052	-0.024	31.004	0.002	0.002	0.000	0.000	0.000	0.000
54	A	568	TYR	0	0.026	-0.003	25.797	0.006	0.006	0.000	0.000	0.000	0.000
55	A	569	ARG	1	0.857	0.930	27.810	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	570	ASN	0	-0.008	-0.014	29.193	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	571	GLU	-1	-0.739	-0.878	28.006	0.120	0.120	0.000	0.000	0.000	0.000
58	A	572	ILE	0	0.008	-0.004	23.929	0.001	0.001	0.000	0.000	0.000	0.000
59	A	573	ALA	0	0.001	0.011	27.426	0.000	0.000	0.000	0.000	0.000	0.000
60	A	574	TYR	0	0.003	-0.004	30.198	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	575	LEU	0	0.003	0.004	25.793	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	576	ASN	0	-0.036	-0.028	26.578	0.014	0.014	0.000	0.000	0.000	0.000
63	A	577	LYS	1	0.858	0.935	28.285	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	578	LEU	0	-0.014	-0.034	31.881	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	579	GLN	0	0.027	0.033	25.236	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	580	GLN	0	-0.033	-0.015	30.309	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	581	HIS	0	-0.045	-0.015	32.468	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	582	SER	0	0.027	0.016	33.488	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	583	ASP	-1	-0.837	-0.896	30.971	0.079	0.079	0.000	0.000	0.000	0.000
70	A	584	LYS	1	0.797	0.878	31.221	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	585	ILE	0	-0.036	-0.007	29.538	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	586	ILE	0	-0.059	-0.018	24.428	0.005	0.005	0.000	0.000	0.000	0.000
73	A	587	ARG	1	0.839	0.902	23.942	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	588	LEU	0	-0.029	-0.015	21.219	0.012	0.012	0.000	0.000	0.000	0.000
75	A	589	TYR	0	-0.014	-0.022	19.078	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	590	ASP	-1	-0.782	-0.878	17.693	0.423	0.423	0.000	0.000	0.000	0.000
77	A	591	TYR	0	-0.057	-0.042	18.558	0.005	0.005	0.000	0.000	0.000	0.000
78	A	592	GLU	-1	-0.820	-0.903	15.936	0.651	0.651	0.000	0.000	0.000	0.000
79	A	593	ILE	0	-0.037	-0.011	18.998	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	594	THR	0	-0.001	0.006	19.020	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	595	ASP	-1	-0.878	-0.941	22.074	0.189	0.189	0.000	0.000	0.000	0.000
82	A	596	GLN	0	0.001	-0.003	20.515	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	597	TYR	0	-0.104	-0.065	16.563	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	598	ILE	0	0.014	0.015	19.954	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	599	TYR	0	-0.012	-0.007	13.148	0.037	0.037	0.000	0.000	0.000	0.000
86	A	600	MET	0	-0.015	0.016	17.452	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	601	VAL	0	0.007	0.008	14.927	0.003	0.003	0.000	0.000	0.000	0.000
88	A	602	MET	0	-0.018	-0.023	17.435	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	603	GLU	-1	-0.776	-0.880	18.930	0.139	0.139	0.000	0.000	0.000	0.000
90	A	604	CYS	0	-0.008	0.022	18.304	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	605	GLY	0	0.041	-0.002	20.151	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	606	ASN	0	-0.076	-0.017	21.927	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	607	ILE	0	0.000	-0.013	23.978	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	608	ASP	-1	-0.750	-0.837	25.974	0.032	0.032	0.000	0.000	0.000	0.000
95	A	609	LEU	0	0.016	-0.009	28.415	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	610	ASN	0	-0.016	-0.013	31.223	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	611	SER	0	-0.104	-0.088	27.901	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	612	TRP	0	0.000	-0.011	30.342	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	613	LEU	0	0.006	-0.001	31.718	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	614	LYS	1	0.864	0.955	30.162	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	615	LYS	1	0.969	0.999	28.072	0.017	0.017	0.000	0.000	0.000	0.000
102	A	616	LYS	1	0.851	0.960	33.489	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	617	LYS	1	0.925	0.939	36.044	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	618	SER	0	0.013	0.009	39.613	0.000	0.000	0.000	0.000	0.000	0.000
105	A	619	ILE	0	-0.079	-0.026	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	620	ASP	-1	-0.788	-0.882	40.161	0.008	0.008	0.000	0.000	0.000	0.000
107	A	621	PRO	0	0.037	0.010	41.906	0.002	0.002	0.000	0.000	0.000	0.000
108	A	622	TRP	0	0.006	-0.002	38.857	0.002	0.002	0.000	0.000	0.000	0.000
109	A	623	GLU	-1	-0.811	-0.912	36.021	0.013	0.013	0.000	0.000	0.000	0.000
110	A	624	ARG	1	0.772	0.887	39.729	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	625	LYS	1	0.913	0.956	41.403	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	626	SER	0	-0.015	-0.001	38.006	0.004	0.004	0.000	0.000	0.000	0.000
113	A	627	TYR	0	-0.018	-0.051	34.265	0.004	0.004	0.000	0.000	0.000	0.000
114	A	628	TRP	0	0.026	0.003	38.127	0.004	0.004	0.000	0.000	0.000	0.000
115	A	629	LYS	1	0.891	0.942	41.090	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	630	ASN	0	0.007	0.012	35.497	0.002	0.002	0.000	0.000	0.000	0.000
117	A	631	MET	0	-0.016	0.000	36.663	0.004	0.004	0.000	0.000	0.000	0.000
118	A	632	LEU	0	0.000	0.003	38.070	0.003	0.003	0.000	0.000	0.000	0.000
119	A	633	GLU	-1	-0.823	-0.906	36.942	0.063	0.063	0.000	0.000	0.000	0.000
120	A	634	ALA	0	0.042	0.029	34.651	0.003	0.003	0.000	0.000	0.000	0.000
121	A	635	VAL	0	0.019	-0.008	36.458	0.003	0.003	0.000	0.000	0.000	0.000
122	A	636	HIS	0	-0.017	-0.007	38.766	0.000	0.000	0.000	0.000	0.000	0.000
123	A	637	THR	0	-0.017	-0.020	36.153	0.000	0.000	0.000	0.000	0.000	0.000
124	A	638	ILE	0	-0.002	0.000	35.061	0.001	0.001	0.000	0.000	0.000	0.000
125	A	639	HIS	1	0.766	0.876	38.029	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	640	GLN	0	-0.018	-0.003	41.101	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	641	HIS	0	-0.012	0.006	38.433	0.002	0.002	0.000	0.000	0.000	0.000
128	A	642	GLY	0	-0.013	-0.009	40.285	0.003	0.003	0.000	0.000	0.000	0.000
129	A	643	ILE	0	-0.006	0.008	35.445	0.000	0.000	0.000	0.000	0.000	0.000
130	A	644	VAL	0	-0.052	-0.037	39.576	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	645	HIS	0	-0.008	-0.003	33.322	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	646	SER	0	-0.082	-0.055	38.013	0.000	0.000	0.000	0.000	0.000	0.000
133	A	647	ASP	-1	-0.784	-0.875	35.381	0.055	0.055	0.000	0.000	0.000	0.000
134	A	648	LEU	0	-0.033	-0.004	36.102	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	649	LYS	1	0.765	0.861	33.787	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	650	PRO	0	0.010	-0.012	34.668	0.004	0.004	0.000	0.000	0.000	0.000
137	A	651	ALA	0	-0.015	-0.011	30.363	0.000	0.000	0.000	0.000	0.000	0.000
138	A	652	ASN	0	0.002	-0.008	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	653	PHE	0	0.024	0.014	31.242	0.007	0.007	0.000	0.000	0.000	0.000
140	A	654	LEU	0	0.011	0.014	24.103	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	655	ILE	0	-0.020	-0.017	28.486	0.002	0.002	0.000	0.000	0.000	0.000
142	A	656	VAL	0	-0.029	-0.037	25.117	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	657	ASP	-1	-0.876	-0.932	26.087	0.055	0.055	0.000	0.000	0.000	0.000
144	A	658	GLY	0	-0.059	-0.027	28.726	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	659	MET	0	-0.035	-0.003	30.929	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	660	LEU	0	-0.023	-0.010	30.750	0.004	0.004	0.000	0.000	0.000	0.000
147	A	661	LYS	1	0.839	0.911	26.999	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	662	LEU	0	-0.046	-0.010	30.526	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	663	ILE	0	-0.013	-0.023	26.588	0.009	0.009	0.000	0.000	0.000	0.000
150	A	664	ASP	-1	-0.803	-0.876	27.484	0.101	0.101	0.000	0.000	0.000	0.000
151	A	665	PHE	0	-0.016	-0.049	29.838	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	666	GLY	0	0.007	0.019	32.333	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	667	ILE	0	-0.048	-0.006	32.555	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	668	ALA	0	0.035	0.013	28.928	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	669	ASN	0	0.017	0.031	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	670	GLN	0	-0.037	-0.022	26.434	0.017	0.017	0.000	0.000	0.000	0.000
157	A	671	MET	0	-0.060	-0.003	23.977	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	684	VAL	0	0.024	0.004	31.701	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	685	GLY	0	0.012	0.010	34.976	0.002	0.002	0.000	0.000	0.000	0.000
160	A	686	THR	0	-0.084	-0.044	37.076	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	687	VAL	0	0.126	0.044	39.573	0.003	0.003	0.000	0.000	0.000	0.000
162	A	688	ASN	0	-0.025	-0.013	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	689	TYR	0	0.033	0.007	38.659	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	690	MET	0	0.042	0.038	42.773	0.003	0.003	0.000	0.000	0.000	0.000
165	A	691	PRO	0	0.027	0.018	44.745	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	692	PRO	0	0.012	-0.006	47.729	0.000	0.000	0.000	0.000	0.000	0.000
167	A	693	GLU	-1	-0.766	-0.870	48.928	0.034	0.034	0.000	0.000	0.000	0.000
168	A	694	ALA	0	0.013	0.019	46.366	0.001	0.001	0.000	0.000	0.000	0.000
169	A	695	ILE	0	-0.011	0.004	48.396	0.000	0.000	0.000	0.000	0.000	0.000
170	A	696	LYS	1	0.917	0.939	50.259	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	697	ASP	-1	-0.933	-0.958	49.926	0.037	0.037	0.000	0.000	0.000	0.000
172	A	698	MET	0	-0.022	0.020	46.619	0.000	0.000	0.000	0.000	0.000	0.000
173	A	699	SER	0	-0.061	-0.026	51.130	0.001	0.001	0.000	0.000	0.000	0.000
174	A	711	ILE	0	0.097	0.059	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	712	SER	0	-0.025	-0.025	46.847	0.001	0.001	0.000	0.000	0.000	0.000
176	A	713	PRO	0	0.088	0.027	44.669	0.000	0.000	0.000	0.000	0.000	0.000
177	A	714	LYS	1	0.816	0.887	45.486	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	715	SER	0	-0.006	-0.019	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	716	ASP	-1	-0.709	-0.826	40.915	0.056	0.056	0.000	0.000	0.000	0.000
180	A	717	VAL	0	-0.059	-0.027	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	718	TRP	0	0.043	0.036	45.632	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	719	SER	0	-0.003	-0.004	41.340	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	720	LEU	0	0.017	0.005	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	721	GLY	0	0.040	0.023	42.382	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	722	CYS	0	-0.065	-0.024	43.451	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	723	ILE	0	-0.044	-0.025	37.800	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	724	LEU	0	0.029	0.022	41.277	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	725	TYR	0	-0.019	-0.041	43.344	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	726	TYR	0	-0.041	-0.005	37.148	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	727	MET	0	-0.086	-0.025	38.274	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	728	THR	0	-0.022	-0.023	41.976	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	729	TYR	0	-0.014	-0.022	45.590	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	730	GLY	0	-0.031	0.000	42.337	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	731	LYS	1	0.935	0.947	42.839	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	732	THR	0	0.004	-0.013	42.646	0.002	0.002	0.000	0.000	0.000	0.000
196	A	733	PRO	0	0.030	0.022	44.678	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	734	PHE	0	0.048	0.010	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	735	GLN	0	-0.018	-0.002	40.764	0.000	0.000	0.000	0.000	0.000	0.000
199	A	736	GLN	0	0.054	0.030	45.816	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	737	ILE	0	-0.027	0.005	48.555	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	738	ILE	0	0.048	0.013	45.822	0.001	0.001	0.000	0.000	0.000	0.000
202	A	739	ASN	0	0.036	0.019	46.863	0.002	0.002	0.000	0.000	0.000	0.000
203	A	740	GLN	0	0.093	0.030	44.125	0.002	0.002	0.000	0.000	0.000	0.000
204	A	741	ILE	0	0.037	0.021	47.447	0.001	0.001	0.000	0.000	0.000	0.000
205	A	742	SER	0	-0.005	-0.005	50.573	0.000	0.000	0.000	0.000	0.000	0.000
206	A	743	LYS	1	0.844	0.930	43.628	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	744	LEU	0	0.015	0.008	46.813	0.000	0.000	0.000	0.000	0.000	0.000
208	A	745	HIS	0	0.066	0.026	50.380	0.001	0.001	0.000	0.000	0.000	0.000
209	A	746	ALA	0	-0.002	0.007	52.276	0.000	0.000	0.000	0.000	0.000	0.000
210	A	747	ILE	0	-0.030	-0.012	47.494	0.000	0.000	0.000	0.000	0.000	0.000
211	A	748	ILE	0	-0.034	-0.012	51.854	0.001	0.001	0.000	0.000	0.000	0.000
212	A	749	ASP	-1	-0.814	-0.891	54.576	0.016	0.016	0.000	0.000	0.000	0.000
213	A	750	PRO	0	-0.072	-0.031	57.635	0.000	0.000	0.000	0.000	0.000	0.000
214	A	751	ASN	0	-0.027	-0.023	59.467	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	752	HIS	0	0.001	0.006	54.219	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	753	GLU	-1	-0.964	-0.976	56.356	0.014	0.014	0.000	0.000	0.000	0.000
217	A	754	ILE	0	-0.057	-0.017	51.500	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	755	GLU	-1	-0.880	-0.937	53.573	0.009	0.009	0.000	0.000	0.000	0.000
219	A	756	PHE	0	0.001	-0.018	51.720	0.001	0.001	0.000	0.000	0.000	0.000
220	A	757	PRO	0	0.050	0.029	52.275	0.000	0.000	0.000	0.000	0.000	0.000
221	A	758	ASP	-1	-0.781	-0.864	53.815	0.011	0.011	0.000	0.000	0.000	0.000
222	A	759	ILE	0	-0.008	0.005	50.470	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	760	PRO	0	0.000	-0.010	51.703	0.001	0.001	0.000	0.000	0.000	0.000
224	A	761	GLU	-1	-0.766	-0.878	47.878	0.014	0.014	0.000	0.000	0.000	0.000
225	A	762	LYS	1	0.875	0.922	52.541	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	763	ASP	-1	-0.907	-0.940	52.134	0.017	0.017	0.000	0.000	0.000	0.000
227	A	764	LEU	0	-0.022	-0.016	47.015	0.001	0.001	0.000	0.000	0.000	0.000
228	A	765	GLN	0	-0.013	-0.026	50.638	0.001	0.001	0.000	0.000	0.000	0.000
229	A	766	ASP	-1	-0.838	-0.907	53.064	0.021	0.021	0.000	0.000	0.000	0.000
230	A	767	VAL	0	0.006	0.017	47.925	0.001	0.001	0.000	0.000	0.000	0.000
231	A	768	LEU	0	-0.004	0.010	46.919	0.001	0.001	0.000	0.000	0.000	0.000
232	A	769	LYS	1	0.949	0.983	50.416	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	770	CYS	0	-0.048	-0.019	53.247	0.001	0.001	0.000	0.000	0.000	0.000
234	A	771	CYS	0	-0.072	-0.052	48.115	0.002	0.002	0.000	0.000	0.000	0.000
235	A	772	LEU	0	-0.019	-0.018	47.712	0.001	0.001	0.000	0.000	0.000	0.000
236	A	773	LYS	1	0.899	0.970	51.502	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	774	ARG	1	0.820	0.866	53.373	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	775	ASP	-1	-0.860	-0.915	54.400	0.027	0.027	0.000	0.000	0.000	0.000
239	A	776	PRO	0	0.048	0.029	51.496	0.000	0.000	0.000	0.000	0.000	0.000
240	A	777	LYS	1	0.933	0.956	53.265	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	778	GLN	0	0.035	0.018	55.978	0.000	0.000	0.000	0.000	0.000	0.000
242	A	779	ARG	1	0.681	0.837	48.790	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	780	ILE	0	0.042	0.045	50.165	0.001	0.001	0.000	0.000	0.000	0.000
244	A	781	SER	0	-0.032	-0.066	49.552	0.002	0.002	0.000	0.000	0.000	0.000
245	A	782	ILE	0	0.032	0.002	43.520	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	783	PRO	0	0.034	0.000	46.839	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	784	GLU	-1	-0.808	-0.863	48.887	0.029	0.029	0.000	0.000	0.000	0.000
248	A	785	LEU	0	-0.015	-0.011	46.648	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	786	LEU	0	-0.047	-0.012	43.456	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	787	ALA	0	-0.001	0.010	47.569	0.000	0.000	0.000	0.000	0.000	0.000
251	A	788	HIS	0	-0.027	-0.014	50.259	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	789	PRO	0	0.081	0.032	50.907	0.001	0.001	0.000	0.000	0.000	0.000
253	A	790	TYR	0	0.008	-0.003	45.710	0.000	0.000	0.000	0.000	0.000	0.000
254	A	791	VAL	0	-0.032	-0.023	45.819	0.000	0.000	0.000	0.000	0.000	0.000
255	A	792	GLN	0	-0.053	-0.028	47.597	0.000	0.000	0.000	0.000	0.000	0.000
256	A	793	ILE	0	0.008	0.019	50.289	0.000	0.000	0.000	0.000	0.000	0.000
257	A	794	GLN	0	-0.024	-0.011	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	795	THR	0	-0.006	-0.018	49.454	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	796	HIS	1	0.939	0.997	42.279	-0.013	-0.013	0.000	0.000	0.000	0.000

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