FMO DATABASE

FMODB ID: 9GNY2

Calculation Name: 3L6V-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L6V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PAB1

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	316
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4484907.435855
FMO2-HF: Nuclear repulsion	4366589.91423
FMO2-HF: Total energy	-118317.521625
FMO2-MP2: Total energy	-118668.840441

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:530:MET )

Summations of interaction energy for fragment #1(A:530:MET )

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.
-0.709	1.844	3.983	-1.97	-4.566	0.003

Interaction energy analysis for fragmet #1(A:530:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.004

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	532	LEU	0	-0.064	-0.025	2.253	-1.120	1.371	3.983	-1.955	-4.519	0.003
4	A	533	ILE	0	0.061	0.020	4.743	0.225	0.287	0.000	-0.015	-0.047	0.000
5	A	534	ALA	0	-0.057	-0.025	8.313	0.299	0.299	0.000	0.000	0.000	0.000
6	A	535	PRO	0	0.001	0.003	10.041	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	536	GLU	-1	-0.825	-0.876	12.507	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	537	ASP	-1	-0.915	-0.946	13.421	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	538	VAL	0	-0.025	-0.026	16.616	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	539	VAL	0	-0.015	-0.013	19.693	0.032	0.032	0.000	0.000	0.000	0.000
11	A	540	VAL	0	0.005	0.005	22.573	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	541	THR	0	-0.061	-0.042	25.902	0.018	0.018	0.000	0.000	0.000	0.000
13	A	542	LEU	0	0.009	0.002	28.926	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	543	SER	0	-0.098	-0.072	32.658	0.006	0.006	0.000	0.000	0.000	0.000
15	A	544	HIS	0	0.035	0.021	35.096	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	545	ALA	0	-0.031	-0.018	38.550	0.000	0.000	0.000	0.000	0.000	0.000
17	A	546	GLY	0	0.025	0.025	37.421	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	547	TYR	0	-0.098	-0.067	34.528	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	548	ALA	0	0.065	0.027	31.215	0.005	0.005	0.000	0.000	0.000	0.000
20	A	549	LYS	1	0.837	0.924	27.660	0.088	0.088	0.000	0.000	0.000	0.000
21	A	550	ARG	1	0.888	0.950	21.821	0.280	0.280	0.000	0.000	0.000	0.000
22	A	551	GLN	0	0.006	-0.002	21.133	0.009	0.009	0.000	0.000	0.000	0.000
23	A	552	PRO	0	0.081	0.055	16.361	0.035	0.035	0.000	0.000	0.000	0.000
24	A	553	VAL	0	0.018	0.000	15.909	0.045	0.045	0.000	0.000	0.000	0.000
25	A	554	SER	0	-0.046	-0.056	13.841	0.048	0.048	0.000	0.000	0.000	0.000
26	A	555	ALA	0	0.002	0.004	15.977	0.037	0.037	0.000	0.000	0.000	0.000
27	A	556	TYR	0	-0.011	-0.002	18.814	0.041	0.041	0.000	0.000	0.000	0.000
28	A	557	ARG	1	0.878	0.917	15.801	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	558	ALA	0	0.011	0.016	17.968	0.026	0.026	0.000	0.000	0.000	0.000
30	A	559	GLN	0	0.025	0.017	19.941	0.012	0.012	0.000	0.000	0.000	0.000
31	A	560	ARG	1	0.869	0.950	21.689	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	561	ARG	1	1.035	1.009	25.047	0.017	0.017	0.000	0.000	0.000	0.000
33	A	562	GLY	0	-0.086	-0.039	28.165	0.008	0.008	0.000	0.000	0.000	0.000
34	A	563	GLY	0	0.075	0.044	30.411	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	564	ARG	1	0.887	0.925	33.036	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	565	GLY	0	0.008	0.018	35.916	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	566	ARG	1	0.941	0.972	37.078	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	567	SER	0	0.019	0.004	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	568	ALA	0	-0.028	-0.009	39.943	0.000	0.000	0.000	0.000	0.000	0.000
40	A	569	ALA	0	0.030	0.014	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	570	SER	0	-0.061	-0.038	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	571	THR	0	0.082	0.032	44.658	0.001	0.001	0.000	0.000	0.000	0.000
43	A	572	LYS	1	0.867	0.926	40.255	0.015	0.015	0.000	0.000	0.000	0.000
44	A	573	GLU	-1	-0.889	-0.914	44.646	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	574	GLU	-1	-0.947	-0.966	38.461	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	575	ASP	-1	-0.725	-0.852	37.456	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	576	PHE	0	-0.068	-0.044	35.578	0.003	0.003	0.000	0.000	0.000	0.000
48	A	577	ILE	0	-0.049	-0.024	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	578	ASP	-1	-0.823	-0.928	33.485	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	579	GLN	0	-0.019	0.010	31.912	0.005	0.005	0.000	0.000	0.000	0.000
51	A	580	LEU	0	-0.003	-0.020	24.528	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	581	TRP	0	-0.015	-0.004	26.090	0.009	0.009	0.000	0.000	0.000	0.000
53	A	582	LEU	0	-0.023	0.000	18.487	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	583	VAL	0	-0.050	-0.025	21.284	0.012	0.012	0.000	0.000	0.000	0.000
55	A	584	ASN	0	0.106	0.050	17.606	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	585	THR	0	0.045	0.001	19.030	0.032	0.032	0.000	0.000	0.000	0.000
57	A	586	HIS	0	-0.023	-0.012	20.163	0.013	0.013	0.000	0.000	0.000	0.000
58	A	587	ASP	-1	-0.817	-0.896	22.834	-0.138	-0.138	0.000	0.000	0.000	0.000
59	A	588	THR	0	-0.069	-0.051	24.854	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	589	LEU	0	-0.002	-0.005	27.979	0.013	0.013	0.000	0.000	0.000	0.000
61	A	590	LEU	0	-0.035	-0.008	30.853	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	591	THR	0	-0.010	-0.011	33.974	0.007	0.007	0.000	0.000	0.000	0.000
63	A	592	PHE	0	-0.008	-0.014	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	593	THR	0	-0.017	0.028	40.111	0.001	0.001	0.000	0.000	0.000	0.000
65	A	594	SER	0	0.029	-0.007	43.344	0.003	0.003	0.000	0.000	0.000	0.000
66	A	595	SER	0	0.018	0.013	46.661	0.004	0.004	0.000	0.000	0.000	0.000
67	A	596	GLY	0	0.026	0.017	45.773	0.000	0.000	0.000	0.000	0.000	0.000
68	A	597	LYS	1	0.877	0.945	44.124	0.052	0.052	0.000	0.000	0.000	0.000
69	A	598	VAL	0	-0.012	0.002	37.962	0.002	0.002	0.000	0.000	0.000	0.000
70	A	599	PHE	0	0.052	0.017	38.091	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	600	TRP	0	-0.010	-0.011	33.145	0.002	0.002	0.000	0.000	0.000	0.000
72	A	601	LEU	0	0.049	0.020	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	602	PRO	0	-0.020	0.005	28.593	0.000	0.000	0.000	0.000	0.000	0.000
74	A	603	VAL	0	0.072	0.033	23.708	0.001	0.001	0.000	0.000	0.000	0.000
75	A	604	HIS	0	0.034	0.016	22.758	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	605	GLN	0	-0.034	-0.021	25.365	0.004	0.004	0.000	0.000	0.000	0.000
77	A	606	LEU	0	-0.008	0.021	27.144	0.009	0.009	0.000	0.000	0.000	0.000
78	A	607	PRO	0	-0.039	-0.009	27.058	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	608	GLU	-1	-0.906	-0.960	20.690	-0.329	-0.329	0.000	0.000	0.000	0.000
80	A	609	ALA	0	-0.011	-0.023	25.211	0.004	0.004	0.000	0.000	0.000	0.000
81	A	610	GLY	0	0.092	0.052	25.342	0.007	0.007	0.000	0.000	0.000	0.000
82	A	611	SER	0	-0.067	-0.039	26.257	0.009	0.009	0.000	0.000	0.000	0.000
83	A	612	ASN	0	0.016	0.002	28.261	0.000	0.000	0.000	0.000	0.000	0.000
84	A	613	ALA	0	0.023	0.037	29.919	0.003	0.003	0.000	0.000	0.000	0.000
85	A	614	ARG	1	0.973	0.967	31.217	0.077	0.077	0.000	0.000	0.000	0.000
86	A	615	GLY	0	0.017	0.023	31.561	0.001	0.001	0.000	0.000	0.000	0.000
87	A	616	ARG	1	0.902	0.937	32.225	0.131	0.131	0.000	0.000	0.000	0.000
88	A	617	PRO	0	0.059	0.042	34.589	0.000	0.000	0.000	0.000	0.000	0.000
89	A	618	ILE	0	0.105	0.030	33.874	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	619	ILE	0	0.007	0.005	36.168	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	620	ASN	0	-0.057	-0.014	36.768	0.006	0.006	0.000	0.000	0.000	0.000
92	A	621	TRP	0	-0.076	-0.052	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	622	ILE	0	-0.055	-0.016	37.112	0.001	0.001	0.000	0.000	0.000	0.000
94	A	623	PRO	0	-0.007	-0.007	40.416	0.003	0.003	0.000	0.000	0.000	0.000
95	A	624	LEU	0	-0.028	-0.001	43.391	0.002	0.002	0.000	0.000	0.000	0.000
96	A	625	GLU	-1	-0.901	-0.956	45.995	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	626	SER	0	0.009	-0.005	49.470	0.001	0.001	0.000	0.000	0.000	0.000
98	A	627	GLY	0	0.032	0.014	51.273	0.002	0.002	0.000	0.000	0.000	0.000
99	A	628	GLU	-1	-0.834	-0.929	46.482	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	629	ARG	1	0.942	0.964	44.979	0.032	0.032	0.000	0.000	0.000	0.000
101	A	630	VAL	0	0.045	0.018	38.414	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	631	GLN	0	-0.049	-0.031	41.359	0.003	0.003	0.000	0.000	0.000	0.000
103	A	632	ALA	0	-0.008	-0.003	37.535	0.005	0.005	0.000	0.000	0.000	0.000
104	A	633	VAL	0	0.031	0.020	32.068	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	634	LEU	0	-0.047	-0.038	32.323	0.006	0.006	0.000	0.000	0.000	0.000
106	A	635	PRO	0	0.023	0.027	27.087	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	636	VAL	0	-0.038	-0.021	28.378	0.011	0.011	0.000	0.000	0.000	0.000
108	A	637	ARG	1	0.954	1.000	21.166	0.090	0.090	0.000	0.000	0.000	0.000
109	A	638	GLU	-1	-0.890	-0.963	24.514	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	639	TYR	0	-0.031	-0.017	27.715	0.010	0.010	0.000	0.000	0.000	0.000
111	A	640	ALA	0	0.014	0.014	28.732	0.002	0.002	0.000	0.000	0.000	0.000
112	A	641	ASP	-1	-0.807	-0.916	30.797	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	642	ASN	0	-0.077	-0.043	32.420	0.002	0.002	0.000	0.000	0.000	0.000
114	A	643	ARG	1	0.932	0.971	28.092	0.025	0.025	0.000	0.000	0.000	0.000
115	A	644	TYR	0	-0.005	0.001	33.957	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	645	VAL	0	0.031	0.029	36.149	0.002	0.002	0.000	0.000	0.000	0.000
117	A	646	PHE	0	-0.016	-0.020	38.222	0.002	0.002	0.000	0.000	0.000	0.000
118	A	647	MET	0	-0.006	0.000	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	648	ALA	0	-0.008	-0.020	43.439	0.003	0.003	0.000	0.000	0.000	0.000
120	A	649	THR	0	-0.007	0.018	46.146	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	650	ARG	1	0.986	0.992	49.067	0.025	0.025	0.000	0.000	0.000	0.000
122	A	651	ASN	0	0.024	0.014	51.294	0.003	0.003	0.000	0.000	0.000	0.000
123	A	652	GLY	0	-0.012	-0.016	52.096	0.001	0.001	0.000	0.000	0.000	0.000
124	A	653	THR	0	-0.026	-0.012	50.292	0.002	0.002	0.000	0.000	0.000	0.000
125	A	654	VAL	0	-0.020	-0.006	46.669	0.000	0.000	0.000	0.000	0.000	0.000
126	A	655	LYS	1	0.787	0.880	45.060	0.038	0.038	0.000	0.000	0.000	0.000
127	A	656	LYS	1	0.886	0.974	40.515	0.015	0.015	0.000	0.000	0.000	0.000
128	A	657	THR	0	-0.019	-0.006	40.531	0.000	0.000	0.000	0.000	0.000	0.000
129	A	658	PRO	0	0.046	0.031	38.193	0.000	0.000	0.000	0.000	0.000	0.000
130	A	659	LEU	0	0.066	0.010	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	660	SER	0	0.037	0.036	34.915	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	661	GLU	-1	-0.897	-0.953	35.818	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	662	PHE	0	-0.108	-0.084	35.888	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	663	ALA	0	0.029	0.019	33.806	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	664	PHE	0	-0.007	0.007	34.144	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	665	ARG	1	0.913	0.961	33.057	0.135	0.135	0.000	0.000	0.000	0.000
137	A	666	LEU	0	0.010	-0.017	36.692	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	667	ALA	0	-0.034	-0.017	38.759	0.002	0.002	0.000	0.000	0.000	0.000
139	A	668	ARG	1	1.005	1.013	39.692	0.079	0.079	0.000	0.000	0.000	0.000
140	A	669	GLY	0	0.046	0.038	41.061	0.005	0.005	0.000	0.000	0.000	0.000
141	A	670	LYS	1	0.816	0.911	39.948	0.084	0.084	0.000	0.000	0.000	0.000
142	A	671	ILE	0	0.036	0.030	43.578	0.000	0.000	0.000	0.000	0.000	0.000
143	A	672	ALA	0	0.007	-0.006	42.312	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	673	ILE	0	-0.007	-0.021	43.881	0.002	0.002	0.000	0.000	0.000	0.000
145	A	674	ASN	0	-0.007	0.015	47.120	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	675	LEU	0	-0.041	-0.022	49.055	0.002	0.002	0.000	0.000	0.000	0.000
147	A	676	ASP	-1	-0.891	-0.937	52.440	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	677	GLU	-1	-0.922	-0.971	55.444	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	678	GLY	0	0.057	0.041	57.072	0.002	0.002	0.000	0.000	0.000	0.000
150	A	679	ASP	-1	-0.823	-0.946	52.887	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	680	ALA	0	-0.055	-0.031	49.644	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	681	LEU	0	-0.048	-0.012	43.046	0.003	0.003	0.000	0.000	0.000	0.000
153	A	682	VAL	0	-0.022	-0.002	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	683	GLY	0	0.010	0.006	42.254	0.000	0.000	0.000	0.000	0.000	0.000
155	A	684	VAL	0	-0.009	-0.018	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	685	ALA	0	-0.008	-0.003	36.547	0.001	0.001	0.000	0.000	0.000	0.000
157	A	686	LEU	0	0.020	0.010	31.207	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	687	THR	0	-0.114	-0.074	34.866	0.006	0.006	0.000	0.000	0.000	0.000
159	A	688	ASP	-1	-0.807	-0.922	32.169	0.004	0.004	0.000	0.000	0.000	0.000
160	A	689	GLY	0	0.026	-0.028	34.144	0.000	0.000	0.000	0.000	0.000	0.000
161	A	690	ASP	-1	-0.976	-0.977	34.831	0.018	0.018	0.000	0.000	0.000	0.000
162	A	691	ARG	1	0.814	0.912	33.316	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	692	ASP	-1	-0.775	-0.887	38.560	0.017	0.017	0.000	0.000	0.000	0.000
164	A	693	VAL	0	-0.003	-0.013	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	694	LEU	0	-0.027	-0.025	42.789	0.002	0.002	0.000	0.000	0.000	0.000
166	A	695	LEU	0	-0.029	-0.001	45.072	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	696	PHE	0	0.021	0.001	45.266	0.003	0.003	0.000	0.000	0.000	0.000
168	A	697	ALA	0	0.046	0.027	49.314	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	698	SER	0	0.084	0.032	52.430	0.002	0.002	0.000	0.000	0.000	0.000
170	A	699	ASN	0	-0.006	-0.012	53.929	0.001	0.001	0.000	0.000	0.000	0.000
171	A	700	GLY	0	0.031	0.012	52.840	0.002	0.002	0.000	0.000	0.000	0.000
172	A	701	LYS	1	0.835	0.929	52.892	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	702	THR	0	0.035	0.019	48.643	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	703	VAL	0	-0.036	-0.014	49.440	0.002	0.002	0.000	0.000	0.000	0.000
175	A	704	ARG	1	0.859	0.923	42.206	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	705	PHE	0	-0.007	-0.004	46.295	0.001	0.001	0.000	0.000	0.000	0.000
177	A	706	GLY	0	0.062	0.040	43.630	0.000	0.000	0.000	0.000	0.000	0.000
178	A	707	GLU	-1	-0.678	-0.798	38.587	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	708	SER	0	-0.006	-0.011	42.589	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	709	THR	0	-0.111	-0.029	43.833	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	710	VAL	0	-0.028	-0.014	45.393	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	711	ARG	1	0.982	0.992	45.181	0.021	0.021	0.000	0.000	0.000	0.000
183	A	712	SER	0	0.046	0.017	41.594	0.000	0.000	0.000	0.000	0.000	0.000
184	A	713	MET	0	-0.123	0.092	44.451	0.001	0.001	0.000	0.000	0.000	0.000
185	A	714	GLY	0	0.116	0.054	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	715	ARG	1	0.887	0.952	40.907	0.065	0.065	0.000	0.000	0.000	0.000
187	A	716	THR	0	0.000	-0.006	44.963	0.000	0.000	0.000	0.000	0.000	0.000
188	A	717	ALA	0	-0.024	0.004	48.351	0.002	0.002	0.000	0.000	0.000	0.000
189	A	718	THR	0	0.120	0.055	49.440	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	719	GLY	0	-0.005	-0.121	49.321	0.001	0.001	0.000	0.000	0.000	0.000
191	A	720	VAL	0	-0.013	-0.025	49.664	0.001	0.001	0.000	0.000	0.000	0.000
192	A	721	ARG	1	1.002	0.984	51.901	0.010	0.010	0.000	0.000	0.000	0.000
193	A	722	GLY	0	0.083	0.041	50.934	0.000	0.000	0.000	0.000	0.000	0.000
194	A	723	ILE	0	-0.025	-0.001	51.578	0.003	0.003	0.000	0.000	0.000	0.000
195	A	724	ARG	1	0.928	0.970	53.774	0.004	0.004	0.000	0.000	0.000	0.000
196	A	725	LEU	0	-0.007	0.008	53.958	0.002	0.002	0.000	0.000	0.000	0.000
197	A	726	ALA	0	-0.042	-0.019	57.921	0.000	0.000	0.000	0.000	0.000	0.000
198	A	727	LYS	1	1.004	0.969	60.090	0.006	0.006	0.000	0.000	0.000	0.000
199	A	728	GLY	0	0.011	0.007	61.247	0.001	0.001	0.000	0.000	0.000	0.000
200	A	729	GLU	-1	-0.894	-0.908	56.813	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	730	GLU	-1	-0.889	-0.953	53.268	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	731	VAL	0	-0.100	-0.058	48.241	0.003	0.003	0.000	0.000	0.000	0.000
203	A	732	VAL	0	0.030	0.021	47.801	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	733	SER	0	-0.020	-0.022	43.886	0.000	0.000	0.000	0.000	0.000	0.000
205	A	734	LEU	0	-0.018	0.000	40.614	0.002	0.002	0.000	0.000	0.000	0.000
206	A	735	ILE	0	-0.025	-0.007	39.763	0.000	0.000	0.000	0.000	0.000	0.000
207	A	736	VAL	0	0.023	0.020	36.515	0.000	0.000	0.000	0.000	0.000	0.000
208	A	737	SER	0	-0.040	-0.030	37.270	0.004	0.004	0.000	0.000	0.000	0.000
209	A	738	GLU	-1	-0.859	-0.935	35.531	0.050	0.050	0.000	0.000	0.000	0.000
210	A	739	ARG	1	0.951	0.978	37.549	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	740	ALA	0	-0.065	-0.033	40.188	0.003	0.003	0.000	0.000	0.000	0.000
212	A	741	NME	0	0.025	0.025	42.390	0.000	0.000	0.000	0.000	0.000	0.000
213	A	775	ACE	0	0.013	-0.002	35.783	0.001	0.001	0.000	0.000	0.000	0.000
214	A	776	ALA	0	0.055	0.024	35.394	0.001	0.001	0.000	0.000	0.000	0.000
215	A	777	TYR	0	-0.016	-0.007	37.694	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	778	ILE	0	0.024	0.010	39.718	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	779	LEU	0	-0.020	-0.005	41.544	0.001	0.001	0.000	0.000	0.000	0.000
218	A	780	THR	0	-0.034	-0.018	43.455	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	781	ALA	0	0.016	-0.003	46.436	0.002	0.002	0.000	0.000	0.000	0.000
220	A	782	THR	0	-0.070	0.011	48.339	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	783	GLU	-1	-0.769	-0.884	51.455	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	784	ASN	0	-0.036	-0.031	53.238	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	785	GLY	0	0.030	0.007	50.943	0.001	0.001	0.000	0.000	0.000	0.000
224	A	786	TYR	0	-0.004	-0.023	51.230	0.003	0.003	0.000	0.000	0.000	0.000
225	A	787	GLY	0	0.051	0.008	48.688	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	788	LYS	1	0.799	0.938	47.389	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	789	ARG	1	0.911	0.965	39.382	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	790	THR	0	-0.027	-0.015	44.611	0.000	0.000	0.000	0.000	0.000	0.000
229	A	791	PRO	0	0.038	0.022	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	792	LEU	0	0.073	0.018	39.023	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	793	ALA	0	-0.013	-0.015	42.557	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	794	GLU	-1	-0.872	-0.929	44.104	0.034	0.034	0.000	0.000	0.000	0.000
233	A	795	TYR	0	-0.075	-0.018	45.716	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	796	PRO	0	-0.003	0.013	46.989	0.001	0.001	0.000	0.000	0.000	0.000
235	A	797	ARG	1	0.890	0.925	43.557	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	798	LYS	1	0.914	0.972	49.246	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	799	GLY	0	0.036	0.018	51.049	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	800	ARG	1	0.948	0.969	49.291	0.007	0.007	0.000	0.000	0.000	0.000
239	A	801	GLY	0	-0.078	-0.045	52.098	0.000	0.000	0.000	0.000	0.000	0.000
240	A	802	THR	0	-0.038	0.016	54.737	0.000	0.000	0.000	0.000	0.000	0.000
241	A	803	GLN	0	0.057	0.003	55.971	0.000	0.000	0.000	0.000	0.000	0.000
242	A	804	GLY	0	0.028	0.002	54.216	0.000	0.000	0.000	0.000	0.000	0.000
243	A	805	VAL	0	-0.069	-0.038	52.640	0.000	0.000	0.000	0.000	0.000	0.000
244	A	806	ILE	0	0.002	0.000	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	807	GLY	0	0.028	0.002	50.736	0.002	0.002	0.000	0.000	0.000	0.000
246	A	808	ILE	0	-0.005	-0.013	50.456	0.003	0.003	0.000	0.000	0.000	0.000
247	A	809	GLN	0	-0.070	-0.028	52.775	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	810	THR	0	0.003	0.014	55.743	0.000	0.000	0.000	0.000	0.000	0.000
249	A	811	THR	0	-0.020	-0.040	57.316	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	812	GLU	-1	-0.862	-0.941	59.594	0.002	0.002	0.000	0.000	0.000	0.000
251	A	813	ARG	1	0.836	0.938	55.640	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	814	ASN	0	-0.046	-0.035	54.612	0.000	0.000	0.000	0.000	0.000	0.000
253	A	815	GLY	0	0.119	0.051	55.886	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	816	LYS	1	0.896	0.932	54.866	0.004	0.004	0.000	0.000	0.000	0.000
255	A	817	LEU	0	-0.099	-0.040	48.816	0.001	0.001	0.000	0.000	0.000	0.000
256	A	818	VAL	0	0.030	0.025	47.162	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	819	ARG	1	0.911	0.939	38.842	0.005	0.005	0.000	0.000	0.000	0.000
258	A	820	ALA	0	-0.002	-0.006	44.939	0.003	0.003	0.000	0.000	0.000	0.000
259	A	821	VAL	0	-0.019	-0.019	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	822	LEU	0	-0.008	-0.005	35.957	0.004	0.004	0.000	0.000	0.000	0.000
261	A	823	LEU	0	-0.053	-0.022	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	824	GLY	0	0.051	0.016	32.288	0.004	0.004	0.000	0.000	0.000	0.000
263	A	825	SER	0	-0.042	-0.037	30.769	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	826	THR	0	-0.026	-0.022	28.448	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	827	ASP	-1	-0.760	-0.819	31.653	0.034	0.034	0.000	0.000	0.000	0.000
266	A	828	GLU	-1	-0.958	-0.974	32.831	0.035	0.035	0.000	0.000	0.000	0.000
267	A	829	VAL	0	-0.013	-0.021	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	830	MET	0	-0.052	-0.035	34.930	0.002	0.002	0.000	0.000	0.000	0.000
269	A	831	LEU	0	-0.037	-0.009	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	832	ILE	0	0.028	0.011	41.293	0.001	0.001	0.000	0.000	0.000	0.000
271	A	833	SER	0	-0.034	-0.032	45.477	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	834	ASP	-1	-0.809	-0.918	48.634	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	835	GLY	0	0.005	0.004	51.190	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	836	GLY	0	0.012	0.018	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	837	THR	0	-0.052	-0.019	47.064	0.000	0.000	0.000	0.000	0.000	0.000
276	A	838	LEU	0	-0.009	0.003	39.905	0.000	0.000	0.000	0.000	0.000	0.000
277	A	839	VAL	0	-0.007	-0.009	43.425	0.002	0.002	0.000	0.000	0.000	0.000
278	A	840	ARG	1	0.901	0.961	35.834	0.004	0.004	0.000	0.000	0.000	0.000
279	A	841	THR	0	0.034	0.010	39.458	0.002	0.002	0.000	0.000	0.000	0.000
280	A	842	ARG	1	1.003	1.020	31.414	-0.069	-0.069	0.000	0.000	0.000	0.000
281	A	843	GLY	0	0.077	0.021	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	844	SER	0	-0.097	-0.060	36.734	0.000	0.000	0.000	0.000	0.000	0.000
283	A	845	GLU	-1	-0.930	-0.963	38.587	0.056	0.056	0.000	0.000	0.000	0.000
284	A	846	ILE	0	0.006	0.020	41.324	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	847	SER	0	0.006	-0.004	43.661	0.004	0.004	0.000	0.000	0.000	0.000
286	A	848	ARG	1	0.921	0.969	42.356	-0.058	-0.058	0.000	0.000	0.000	0.000
287	A	849	VAL	0	0.026	0.020	46.293	0.000	0.000	0.000	0.000	0.000	0.000
288	A	850	GLY	0	0.107	0.058	48.504	0.001	0.001	0.000	0.000	0.000	0.000
289	A	851	ARG	1	0.887	0.924	49.494	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	852	ASN	0	-0.006	-0.005	51.092	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	853	THR	0	0.033	0.017	53.100	0.001	0.001	0.000	0.000	0.000	0.000
292	A	854	GLN	0	0.089	0.067	54.658	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	855	GLY	0	-0.032	0.015	51.872	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	856	VAL	0	-0.011	-0.018	50.325	0.000	0.000	0.000	0.000	0.000	0.000
295	A	857	THR	0	0.009	-0.006	51.258	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	858	LEU	0	-0.080	-0.042	44.837	0.003	0.003	0.000	0.000	0.000	0.000
297	A	859	ILE	0	0.061	0.052	47.731	0.000	0.000	0.000	0.000	0.000	0.000
298	A	860	ARG	1	0.913	0.956	49.835	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	861	LEU	0	0.022	0.041	51.538	0.000	0.000	0.000	0.000	0.000	0.000
300	A	862	SER	0	-0.020	-0.030	54.607	0.001	0.001	0.000	0.000	0.000	0.000
301	A	863	LYS	1	0.932	0.937	57.524	0.001	0.001	0.000	0.000	0.000	0.000
302	A	864	GLY	0	-0.021	-0.012	59.263	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	865	GLU	-1	-0.736	-0.802	52.257	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	866	LYS	1	0.906	0.941	53.778	0.010	0.010	0.000	0.000	0.000	0.000
305	A	867	LEU	0	-0.045	-0.028	46.597	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	868	GLN	0	-0.023	0.002	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	869	ALA	0	0.006	-0.011	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	870	VAL	0	-0.002	0.001	41.680	0.003	0.003	0.000	0.000	0.000	0.000
309	A	871	GLU	-1	-0.900	-0.941	37.697	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	872	ARG	1	0.822	0.878	31.405	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	873	LEU	0	0.019	0.001	29.989	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	874	ASP	-1	-0.811	-0.869	27.492	0.067	0.067	0.000	0.000	0.000	0.000
313	A	875	ALA	0	-0.008	-0.011	26.953	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	876	SER	0	-0.112	-0.081	25.223	0.012	0.012	0.000	0.000	0.000	0.000
315	A	877	LEU	0	-0.011	-0.015	20.127	0.016	0.016	0.000	0.000	0.000	0.000
316	A	1	NME	0	0.014	0.023	21.045	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:530:MET )