FMO DATABASE

FMODB ID: 497JN

Calculation Name: 1LUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LUF

Chain ID: A

ChEMBL ID:

UniProt ID: Q62838

Base Structure: X-ray

Registration Date: 2023-09-20

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4055714.191305
FMO2-HF: Nuclear repulsion	3940205.186575
FMO2-HF: Total energy	-115509.004731
FMO2-MP2: Total energy	-115833.326386

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:560:LEU)

Summations of interaction energy for fragment #1(A:560:LEU)

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.
-0.401	1.574	2.635	-1.231	-3.379	-0.004

Interaction energy analysis for fragmet #1(A:560:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.009

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	562	PRO	0	0.040	-0.001	3.626	-0.878	1.197	-0.016	-0.780	-1.279	0.001
4	A	563	LYS	1	0.995	1.029	5.355	0.386	0.510	-0.001	-0.004	-0.119	0.000
5	A	564	LEU	0	0.018	0.003	6.319	0.143	0.143	0.000	0.000	0.000	0.000
6	A	565	LEU	0	-0.006	-0.002	2.140	-0.446	-0.670	2.652	-0.447	-1.981	-0.005
7	A	566	SER	0	-0.108	-0.065	6.314	0.076	0.076	0.000	0.000	0.000	0.000
8	A	567	LEU	0	-0.016	-0.010	9.337	0.039	0.039	0.000	0.000	0.000	0.000
9	A	568	GLU	-1	-0.856	-0.922	9.209	0.252	0.252	0.000	0.000	0.000	0.000
10	A	569	TYR	0	0.012	-0.019	11.142	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	570	PRO	0	0.008	0.001	14.789	0.036	0.036	0.000	0.000	0.000	0.000
12	A	571	ARG	1	0.940	0.939	12.975	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	572	ASN	0	-0.058	-0.041	17.428	0.009	0.009	0.000	0.000	0.000	0.000
14	A	573	ASN	0	-0.026	0.004	19.769	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	574	ILE	0	-0.045	-0.019	18.334	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	575	GLU	-1	-0.859	-0.904	22.406	0.047	0.047	0.000	0.000	0.000	0.000
17	A	576	TYR	0	-0.079	-0.063	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	577	VAL	0	-0.041	-0.008	27.511	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	578	ARG	1	0.915	0.936	29.731	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	579	ASP	-1	-0.799	-0.896	28.581	0.119	0.119	0.000	0.000	0.000	0.000
21	A	580	ILE	0	-0.089	-0.038	26.664	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	581	GLY	0	0.043	0.013	28.078	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	582	GLU	-1	-0.964	-0.976	26.385	0.148	0.148	0.000	0.000	0.000	0.000
24	A	583	GLY	0	0.024	0.002	24.301	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	584	ALA	0	-0.042	-0.023	22.733	0.001	0.001	0.000	0.000	0.000	0.000
26	A	585	PHE	0	0.000	-0.009	17.118	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	586	GLY	0	0.045	0.020	20.437	0.014	0.014	0.000	0.000	0.000	0.000
28	A	587	ARG	1	0.926	1.010	22.435	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	588	VAL	0	0.030	0.015	22.360	0.018	0.018	0.000	0.000	0.000	0.000
30	A	589	PHE	0	-0.021	-0.014	22.267	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	590	GLN	0	0.060	0.031	24.920	0.006	0.006	0.000	0.000	0.000	0.000
32	A	591	ALA	0	-0.011	-0.015	24.072	0.001	0.001	0.000	0.000	0.000	0.000
33	A	592	ARG	1	0.882	0.930	25.925	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	593	ALA	0	0.036	0.023	21.203	0.006	0.006	0.000	0.000	0.000	0.000
35	A	594	PRO	0	-0.001	-0.008	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	595	GLY	0	0.010	0.005	22.446	0.000	0.000	0.000	0.000	0.000	0.000
37	A	596	LEU	0	-0.040	0.001	17.843	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	597	LEU	0	-0.014	0.001	19.910	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	598	PRO	0	-0.010	-0.028	21.055	0.003	0.003	0.000	0.000	0.000	0.000
40	A	599	TYR	0	-0.034	-0.016	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	600	GLU	-1	-0.804	-0.860	26.396	0.007	0.007	0.000	0.000	0.000	0.000
42	A	601	PRO	0	-0.047	-0.012	26.778	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	602	PHE	0	-0.015	-0.029	25.893	0.002	0.002	0.000	0.000	0.000	0.000
44	A	603	THR	0	0.003	-0.014	23.425	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	604	MET	0	-0.055	0.000	24.808	0.009	0.009	0.000	0.000	0.000	0.000
46	A	605	VAL	0	0.004	-0.009	21.188	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	606	ALA	0	-0.008	0.000	23.279	0.000	0.000	0.000	0.000	0.000	0.000
48	A	607	VAL	0	-0.003	-0.016	19.452	0.011	0.011	0.000	0.000	0.000	0.000
49	A	608	LYS	1	0.923	0.986	18.027	-0.300	-0.300	0.000	0.000	0.000	0.000
50	A	609	MET	0	-0.035	-0.031	17.855	0.022	0.022	0.000	0.000	0.000	0.000
51	A	610	LEU	0	-0.040	-0.011	14.232	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	611	LYS	1	0.922	0.944	17.852	-0.241	-0.241	0.000	0.000	0.000	0.000
53	A	612	GLU	-1	-0.902	-0.950	17.762	0.267	0.267	0.000	0.000	0.000	0.000
54	A	613	GLU	-1	-0.929	-0.976	18.004	0.265	0.265	0.000	0.000	0.000	0.000
55	A	614	ALA	0	-0.037	-0.018	17.332	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	615	SER	0	0.015	-0.001	17.890	0.030	0.030	0.000	0.000	0.000	0.000
57	A	616	ALA	0	0.036	-0.003	14.511	0.038	0.038	0.000	0.000	0.000	0.000
58	A	617	ASP	-1	-0.895	-0.951	14.171	0.594	0.594	0.000	0.000	0.000	0.000
59	A	618	MET	0	-0.005	0.012	15.749	0.027	0.027	0.000	0.000	0.000	0.000
60	A	619	GLN	0	-0.018	-0.011	9.988	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	620	ALA	0	0.005	0.006	10.929	0.115	0.115	0.000	0.000	0.000	0.000
62	A	621	ASP	-1	-0.888	-0.943	11.824	0.619	0.619	0.000	0.000	0.000	0.000
63	A	622	PHE	0	-0.005	0.003	12.491	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	623	GLN	0	0.005	-0.018	6.924	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	624	ARG	1	0.881	0.959	9.824	-0.520	-0.520	0.000	0.000	0.000	0.000
66	A	625	GLU	-1	-0.888	-0.968	11.286	0.261	0.261	0.000	0.000	0.000	0.000
67	A	626	ALA	0	0.007	0.005	10.535	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	627	ALA	0	-0.042	-0.030	8.612	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	628	LEU	0	-0.036	-0.010	10.271	-0.149	-0.149	0.000	0.000	0.000	0.000
70	A	629	MET	0	-0.004	0.002	13.802	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	630	ALA	0	-0.024	-0.014	11.660	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	631	GLU	-1	-0.962	-0.987	11.499	-0.222	-0.222	0.000	0.000	0.000	0.000
73	A	632	PHE	0	-0.083	-0.032	15.171	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	633	ASP	-1	-0.945	-0.974	18.691	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	634	ASN	0	0.021	-0.004	21.076	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	635	PRO	0	0.020	0.004	24.629	0.007	0.007	0.000	0.000	0.000	0.000
77	A	636	ASN	0	-0.046	-0.027	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	637	ILE	0	-0.029	-0.004	21.957	0.008	0.008	0.000	0.000	0.000	0.000
79	A	638	VAL	0	-0.030	-0.007	22.195	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	639	LYS	1	0.975	0.977	18.806	0.042	0.042	0.000	0.000	0.000	0.000
81	A	640	LEU	0	-0.035	-0.009	13.025	0.012	0.012	0.000	0.000	0.000	0.000
82	A	641	LEU	0	-0.035	-0.040	16.755	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	642	GLY	0	0.052	0.025	14.342	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	643	VAL	0	-0.049	-0.023	10.381	0.055	0.055	0.000	0.000	0.000	0.000
85	A	644	CYS	0	-0.039	0.019	12.534	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	645	ALA	0	0.002	-0.017	8.214	0.059	0.059	0.000	0.000	0.000	0.000
87	A	646	VAL	0	-0.015	0.019	6.741	0.152	0.152	0.000	0.000	0.000	0.000
88	A	647	GLY	0	0.003	0.003	9.201	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	648	LYS	1	0.896	0.974	12.127	-0.394	-0.394	0.000	0.000	0.000	0.000
90	A	649	PRO	0	0.097	0.037	14.999	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	650	MET	0	0.001	0.005	9.246	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	651	CYS	0	-0.050	-0.024	14.152	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	652	LEU	0	0.009	0.015	12.641	0.023	0.023	0.000	0.000	0.000	0.000
94	A	653	LEU	0	0.005	-0.003	15.860	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	654	PHE	0	0.032	0.014	17.287	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	655	GLU	-1	-0.740	-0.838	20.528	0.034	0.034	0.000	0.000	0.000	0.000
97	A	656	TYR	0	-0.008	0.004	23.483	0.012	0.012	0.000	0.000	0.000	0.000
98	A	657	MET	0	-0.027	0.000	26.641	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	658	ALA	0	-0.015	-0.040	29.438	0.004	0.004	0.000	0.000	0.000	0.000
100	A	659	TYR	0	-0.046	-0.015	32.514	0.000	0.000	0.000	0.000	0.000	0.000
101	A	660	GLY	0	0.023	0.043	32.032	0.000	0.000	0.000	0.000	0.000	0.000
102	A	661	ASP	-1	-0.779	-0.863	31.444	0.078	0.078	0.000	0.000	0.000	0.000
103	A	662	LEU	0	-0.006	-0.024	32.589	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	663	ASN	0	-0.075	-0.026	34.806	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	664	GLU	-1	-0.895	-0.963	36.215	0.061	0.061	0.000	0.000	0.000	0.000
106	A	665	PHE	0	0.030	0.016	37.033	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	666	LEU	0	-0.036	-0.015	38.394	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	667	ARG	1	0.906	0.954	40.529	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	668	SER	0	-0.091	-0.037	41.555	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	669	MET	0	-0.030	-0.009	42.563	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	670	SER	0	-0.048	-0.027	44.941	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	671	PRO	0	-0.041	-0.012	47.117	0.000	0.000	0.000	0.000	0.000	0.000
113	A	694	PRO	0	-0.022	-0.027	49.327	0.000	0.000	0.000	0.000	0.000	0.000
114	A	695	PRO	0	-0.005	0.012	47.911	0.001	0.001	0.000	0.000	0.000	0.000
115	A	696	LEU	0	0.016	0.014	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	697	SER	0	-0.020	-0.024	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	698	CYS	0	0.050	0.005	46.237	0.001	0.001	0.000	0.000	0.000	0.000
118	A	699	ALA	0	-0.007	-0.005	45.657	0.001	0.001	0.000	0.000	0.000	0.000
119	A	700	GLU	-1	-0.816	-0.893	43.038	0.023	0.023	0.000	0.000	0.000	0.000
120	A	701	GLN	0	0.046	0.030	41.493	0.000	0.000	0.000	0.000	0.000	0.000
121	A	702	LEU	0	0.009	-0.002	40.897	0.002	0.002	0.000	0.000	0.000	0.000
122	A	703	CYS	0	-0.039	-0.002	39.308	0.000	0.000	0.000	0.000	0.000	0.000
123	A	704	ILE	0	0.030	0.015	36.203	0.001	0.001	0.000	0.000	0.000	0.000
124	A	705	ALA	0	0.029	0.014	35.971	0.003	0.003	0.000	0.000	0.000	0.000
125	A	706	ARG	1	0.962	0.993	36.122	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	707	GLN	0	-0.050	-0.030	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	708	VAL	0	0.068	0.043	31.494	0.001	0.001	0.000	0.000	0.000	0.000
128	A	709	ALA	0	-0.006	-0.005	31.204	0.003	0.003	0.000	0.000	0.000	0.000
129	A	710	ALA	0	-0.028	-0.012	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	711	GLY	0	0.025	0.014	27.814	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	712	MET	0	0.011	0.005	26.977	0.004	0.004	0.000	0.000	0.000	0.000
132	A	713	ALA	0	-0.027	-0.014	27.854	0.001	0.001	0.000	0.000	0.000	0.000
133	A	714	TYR	0	0.016	0.024	20.927	0.000	0.000	0.000	0.000	0.000	0.000
134	A	715	LEU	0	0.013	-0.002	22.047	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	716	SER	0	0.030	0.006	23.527	0.005	0.005	0.000	0.000	0.000	0.000
136	A	717	GLU	-1	-1.011	-0.977	24.293	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	718	ARG	1	0.927	0.969	16.481	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	719	LYS	1	0.796	0.894	20.526	0.005	0.005	0.000	0.000	0.000	0.000
139	A	720	PHE	0	-0.011	-0.005	18.291	0.016	0.016	0.000	0.000	0.000	0.000
140	A	721	VAL	0	-0.029	-0.016	21.671	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	722	HIS	0	-0.024	-0.018	22.821	0.020	0.020	0.000	0.000	0.000	0.000
142	A	723	ARG	1	0.892	0.930	22.954	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	724	ASP	-1	-0.771	-0.853	26.572	0.135	0.135	0.000	0.000	0.000	0.000
144	A	725	LEU	0	-0.002	0.020	28.085	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	726	ALA	0	0.067	0.009	29.833	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	727	THR	0	-0.052	-0.046	31.644	0.003	0.003	0.000	0.000	0.000	0.000
147	A	728	ARG	1	0.871	0.940	31.109	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	729	ASN	0	-0.060	-0.024	27.356	0.006	0.006	0.000	0.000	0.000	0.000
149	A	730	CYS	0	-0.075	-0.026	27.862	0.001	0.001	0.000	0.000	0.000	0.000
150	A	731	LEU	0	-0.005	-0.003	26.260	0.001	0.001	0.000	0.000	0.000	0.000
151	A	732	VAL	0	0.027	0.010	30.395	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	733	GLY	0	-0.004	-0.009	32.344	0.003	0.003	0.000	0.000	0.000	0.000
153	A	734	GLU	-1	-0.838	-0.941	33.034	0.023	0.023	0.000	0.000	0.000	0.000
154	A	735	ASN	0	-0.065	-0.040	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	736	MET	0	-0.003	0.018	37.262	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	737	VAL	0	0.009	0.025	31.375	0.000	0.000	0.000	0.000	0.000	0.000
157	A	738	VAL	0	-0.005	-0.007	32.043	0.005	0.005	0.000	0.000	0.000	0.000
158	A	739	LYS	1	0.795	0.884	26.678	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	740	ILE	0	-0.005	-0.002	25.588	0.006	0.006	0.000	0.000	0.000	0.000
160	A	741	ALA	0	0.013	-0.002	23.546	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	742	ASP	-1	-0.822	-0.916	22.069	0.180	0.180	0.000	0.000	0.000	0.000
162	A	743	PHE	0	-0.030	-0.017	21.660	0.025	0.025	0.000	0.000	0.000	0.000
163	A	744	GLY	0	0.002	0.014	22.808	0.015	0.015	0.000	0.000	0.000	0.000
164	A	745	LEU	0	0.000	-0.009	23.957	0.003	0.003	0.000	0.000	0.000	0.000
165	A	746	SER	0	0.037	0.007	27.024	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	747	ARG	1	0.890	0.968	26.661	-0.179	-0.179	0.000	0.000	0.000	0.000
167	A	748	ASN	0	-0.071	-0.023	29.471	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	749	ILE	0	0.049	0.012	30.278	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	750	TYR	0	-0.027	-0.050	32.147	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	751	SER	0	0.005	0.011	33.807	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	752	ALA	0	-0.020	-0.021	34.744	0.001	0.001	0.000	0.000	0.000	0.000
172	A	753	ASP	-1	-0.829	-0.908	34.472	0.081	0.081	0.000	0.000	0.000	0.000
173	A	754	TYR	0	-0.095	-0.086	29.120	0.002	0.002	0.000	0.000	0.000	0.000
174	A	755	TYR	0	-0.059	-0.038	34.346	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	756	LYS	1	0.878	0.945	33.329	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	757	ALA	0	0.061	0.039	35.155	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	758	ASP	-1	-0.876	-0.960	35.289	0.109	0.109	0.000	0.000	0.000	0.000
178	A	759	GLY	0	-0.049	-0.018	33.643	0.006	0.006	0.000	0.000	0.000	0.000
179	A	760	ASN	0	-0.123	-0.056	31.197	0.014	0.014	0.000	0.000	0.000	0.000
180	A	761	ASP	-1	-0.857	-0.938	27.072	0.203	0.203	0.000	0.000	0.000	0.000
181	A	762	ALA	0	-0.060	-0.025	29.605	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	763	ILE	0	0.041	0.024	29.854	0.008	0.008	0.000	0.000	0.000	0.000
183	A	764	PRO	0	0.038	0.037	30.289	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	765	ILE	0	0.034	-0.003	33.236	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	766	ARG	1	0.805	0.912	36.273	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	767	TRP	0	-0.020	-0.030	33.868	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	768	MET	0	-0.060	-0.017	31.303	0.001	0.001	0.000	0.000	0.000	0.000
188	A	769	PRO	0	0.021	0.042	33.232	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	770	PRO	0	0.082	0.013	35.516	0.005	0.005	0.000	0.000	0.000	0.000
190	A	771	GLU	-1	-0.760	-0.868	32.870	0.073	0.073	0.000	0.000	0.000	0.000
191	A	772	SER	0	-0.048	-0.050	30.963	0.004	0.004	0.000	0.000	0.000	0.000
192	A	773	ILE	0	-0.027	-0.010	32.529	0.007	0.007	0.000	0.000	0.000	0.000
193	A	774	PHE	0	-0.050	-0.034	35.137	0.002	0.002	0.000	0.000	0.000	0.000
194	A	775	TYR	0	-0.061	-0.027	33.754	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	776	ASN	0	0.006	0.024	26.908	0.006	0.006	0.000	0.000	0.000	0.000
196	A	777	ARG	1	0.950	0.974	28.706	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	778	TYR	0	0.020	0.025	25.915	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	779	THR	0	-0.014	-0.015	26.212	0.007	0.007	0.000	0.000	0.000	0.000
199	A	780	THR	0	0.078	0.025	26.805	0.006	0.006	0.000	0.000	0.000	0.000
200	A	781	GLU	-1	-0.867	-0.938	28.417	0.052	0.052	0.000	0.000	0.000	0.000
201	A	782	SER	0	-0.025	-0.004	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	783	ASP	-1	-0.759	-0.884	27.079	0.106	0.106	0.000	0.000	0.000	0.000
203	A	784	VAL	0	-0.046	-0.020	30.628	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	785	TRP	0	0.028	0.031	33.708	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	786	ALA	0	0.016	0.010	32.339	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	787	TYR	0	-0.012	-0.042	33.482	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	788	GLY	0	0.033	0.014	35.031	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	789	VAL	0	-0.039	-0.015	36.888	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	790	VAL	0	-0.003	0.016	33.613	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	791	LEU	0	-0.031	-0.019	37.022	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	792	TRP	0	0.043	0.010	39.931	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	793	GLU	-1	-0.757	-0.871	36.439	0.069	0.069	0.000	0.000	0.000	0.000
213	A	794	ILE	0	-0.025	-0.006	37.152	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	795	PHE	0	-0.035	-0.044	40.977	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	796	SER	0	-0.025	-0.006	43.653	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	797	TYR	0	-0.047	-0.033	43.338	0.001	0.001	0.000	0.000	0.000	0.000
217	A	798	GLY	0	0.066	0.031	40.211	0.001	0.001	0.000	0.000	0.000	0.000
218	A	799	LEU	0	-0.023	-0.004	40.891	0.004	0.004	0.000	0.000	0.000	0.000
219	A	800	GLN	0	-0.054	-0.035	38.988	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	801	PRO	0	0.023	0.017	39.351	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	802	TYR	0	0.016	-0.025	40.682	0.001	0.001	0.000	0.000	0.000	0.000
222	A	803	TYR	0	0.014	0.016	44.906	0.001	0.001	0.000	0.000	0.000	0.000
223	A	804	GLY	0	-0.013	-0.002	46.101	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	805	MET	0	-0.036	0.006	45.948	0.000	0.000	0.000	0.000	0.000	0.000
225	A	806	ALA	0	0.038	0.015	44.657	0.003	0.003	0.000	0.000	0.000	0.000
226	A	807	HIS	0	0.023	-0.017	37.783	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	808	GLU	-1	-0.863	-0.937	41.786	0.074	0.074	0.000	0.000	0.000	0.000
228	A	809	GLU	-1	-0.857	-0.935	43.451	0.051	0.051	0.000	0.000	0.000	0.000
229	A	810	VAL	0	-0.016	0.003	41.049	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	811	ILE	0	-0.004	0.002	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	812	TYR	0	-0.011	-0.012	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	813	TYR	0	0.021	0.016	45.624	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	814	VAL	0	0.017	-0.002	40.493	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	815	ARG	1	0.858	0.936	43.145	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	816	ASP	-1	-0.974	-0.982	44.180	0.044	0.044	0.000	0.000	0.000	0.000
236	A	817	GLY	0	-0.086	-0.039	45.719	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	818	ASN	0	-0.065	-0.006	46.736	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	819	ILE	0	0.010	-0.003	44.386	0.003	0.003	0.000	0.000	0.000	0.000
239	A	820	LEU	0	-0.015	0.011	41.772	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	821	ALA	0	0.041	0.029	46.138	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	822	CYS	0	-0.020	-0.032	47.742	0.001	0.001	0.000	0.000	0.000	0.000
242	A	823	PRO	0	-0.013	0.001	45.781	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	824	GLU	-1	-0.849	-0.919	49.039	0.026	0.026	0.000	0.000	0.000	0.000
244	A	825	ASN	0	-0.038	-0.034	50.760	0.001	0.001	0.000	0.000	0.000	0.000
245	A	826	CYS	0	-0.027	0.007	46.985	0.000	0.000	0.000	0.000	0.000	0.000
246	A	827	PRO	0	-0.007	0.012	47.547	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	828	LEU	0	0.090	0.027	48.800	0.001	0.001	0.000	0.000	0.000	0.000
248	A	829	GLU	-1	-0.865	-0.918	48.516	0.016	0.016	0.000	0.000	0.000	0.000
249	A	830	LEU	0	0.016	0.014	42.292	0.000	0.000	0.000	0.000	0.000	0.000
250	A	831	TYR	0	0.008	-0.016	44.784	0.001	0.001	0.000	0.000	0.000	0.000
251	A	832	ASN	0	-0.014	-0.026	46.117	0.003	0.003	0.000	0.000	0.000	0.000
252	A	833	LEU	0	0.000	0.009	39.878	0.000	0.000	0.000	0.000	0.000	0.000
253	A	834	MET	0	0.002	0.007	41.637	0.002	0.002	0.000	0.000	0.000	0.000
254	A	835	ARG	1	0.946	0.972	42.078	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	836	LEU	0	-0.022	0.012	42.021	0.001	0.001	0.000	0.000	0.000	0.000
256	A	837	CYS	0	-0.048	-0.017	38.005	0.001	0.001	0.000	0.000	0.000	0.000
257	A	838	TRP	0	-0.008	-0.013	38.374	0.002	0.002	0.000	0.000	0.000	0.000
258	A	839	SER	0	0.025	0.012	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	840	LYS	1	0.982	0.981	39.770	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	841	LEU	0	-0.034	-0.008	38.809	0.004	0.004	0.000	0.000	0.000	0.000
261	A	842	PRO	0	0.027	0.002	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	843	ALA	0	0.006	-0.007	36.198	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	844	ASP	-1	-0.899	-0.946	37.094	0.028	0.028	0.000	0.000	0.000	0.000
264	A	845	ARG	1	0.643	0.816	34.610	-0.059	-0.059	0.000	0.000	0.000	0.000
265	A	846	PRO	0	0.005	0.004	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	847	SER	0	0.077	0.048	33.501	0.003	0.003	0.000	0.000	0.000	0.000
267	A	848	PHE	0	0.103	0.021	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	849	CYS	0	-0.019	-0.001	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	850	SER	0	-0.007	-0.011	34.271	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	851	ILE	0	0.004	0.016	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	852	HIS	0	0.021	0.012	34.570	0.000	0.000	0.000	0.000	0.000	0.000
272	A	853	ARG	1	0.858	0.938	36.713	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	854	ILE	0	0.006	-0.003	39.390	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	855	LEU	0	0.017	-0.003	37.760	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	856	GLN	0	-0.017	-0.024	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	857	ARG	1	0.838	0.899	40.853	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	858	MET	0	-0.120	-0.039	43.996	0.000	0.000	0.000	0.000	0.000	0.000
278	A	859	CYS	0	-0.063	-0.010	41.890	0.002	0.002	0.000	0.000	0.000	0.000
279	A	860	GLU	-1	-0.884	-0.941	44.187	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:560:LEU)