FMO DATABASE

FMODB ID: NN4RQ

Calculation Name: 3L6V-A-Xray372

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: 2023-09-24

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	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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4469868.770469
FMO2-HF: Nuclear repulsion	4351738.975377
FMO2-HF: Total energy	-118129.795092
FMO2-MP2: Total energy	-118480.3103

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.
-0.739	2.078	3.682	-1.92	-4.578	0.001

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 : -0.006 / q_NPA : -0.006

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	-0.067	-0.021	2.102	-1.284	1.439	3.683	-1.893	-4.512	0.001
4	A	533	ILE	0	0.067	0.017	4.428	0.238	0.332	-0.001	-0.027	-0.066	0.000
5	A	534	ALA	0	-0.059	-0.023	8.027	0.311	0.311	0.000	0.000	0.000	0.000
6	A	535	PRO	0	0.013	0.014	9.891	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	536	GLU	-1	-0.804	-0.871	12.411	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	537	ASP	-1	-0.862	-0.925	13.411	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	538	VAL	0	-0.039	-0.031	16.605	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	539	VAL	0	-0.022	-0.014	19.728	0.029	0.029	0.000	0.000	0.000	0.000
11	A	540	VAL	0	0.002	0.001	22.655	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	541	THR	0	-0.056	-0.040	25.953	0.018	0.018	0.000	0.000	0.000	0.000
13	A	542	LEU	0	-0.010	0.000	29.020	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	543	SER	0	-0.090	-0.077	32.740	0.006	0.006	0.000	0.000	0.000	0.000
15	A	544	HIS	0	0.008	-0.006	35.222	0.000	0.000	0.000	0.000	0.000	0.000
16	A	545	ALA	0	-0.018	-0.007	38.676	0.000	0.000	0.000	0.000	0.000	0.000
17	A	546	GLY	0	0.035	0.027	37.506	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	547	TYR	0	-0.084	-0.059	34.668	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	548	ALA	0	0.064	0.027	31.137	0.005	0.005	0.000	0.000	0.000	0.000
20	A	549	LYS	1	0.776	0.882	27.212	0.094	0.094	0.000	0.000	0.000	0.000
21	A	550	ARG	1	0.874	0.936	21.993	0.288	0.288	0.000	0.000	0.000	0.000
22	A	551	GLN	0	0.008	-0.007	21.244	0.007	0.007	0.000	0.000	0.000	0.000
23	A	552	PRO	0	0.070	0.054	16.457	0.032	0.032	0.000	0.000	0.000	0.000
24	A	553	VAL	0	0.043	0.011	15.920	0.053	0.053	0.000	0.000	0.000	0.000
25	A	554	SER	0	-0.069	-0.072	14.090	0.070	0.070	0.000	0.000	0.000	0.000
26	A	555	ALA	0	0.006	0.004	16.210	0.043	0.043	0.000	0.000	0.000	0.000
27	A	556	TYR	0	0.005	0.003	18.959	0.040	0.040	0.000	0.000	0.000	0.000
28	A	557	ARG	1	0.879	0.918	16.005	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	558	ALA	0	0.012	0.018	17.841	0.026	0.026	0.000	0.000	0.000	0.000
30	A	559	GLN	0	0.033	0.026	19.832	0.012	0.012	0.000	0.000	0.000	0.000
31	A	560	ARG	1	0.812	0.908	21.909	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	561	ARG	1	1.020	0.998	25.025	0.016	0.016	0.000	0.000	0.000	0.000
33	A	562	GLY	0	-0.063	-0.023	28.033	0.008	0.008	0.000	0.000	0.000	0.000
34	A	563	GLY	0	0.065	0.036	30.356	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	564	ARG	1	0.885	0.925	32.943	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	565	GLY	0	0.016	0.021	35.851	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	566	ARG	1	0.814	0.879	37.061	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	567	SER	0	0.002	-0.005	39.339	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	568	ALA	0	-0.010	-0.001	39.959	0.001	0.001	0.000	0.000	0.000	0.000
40	A	569	ALA	0	0.027	0.011	41.943	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	570	SER	0	-0.074	-0.037	42.628	0.000	0.000	0.000	0.000	0.000	0.000
42	A	571	THR	0	0.097	0.032	44.799	0.000	0.000	0.000	0.000	0.000	0.000
43	A	572	LYS	1	0.822	0.896	40.265	0.015	0.015	0.000	0.000	0.000	0.000
44	A	573	GLU	-1	-0.875	-0.905	44.851	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	574	GLU	-1	-0.908	-0.919	39.475	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	575	ASP	-1	-0.722	-0.853	37.614	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	576	PHE	0	-0.067	-0.050	35.780	0.004	0.004	0.000	0.000	0.000	0.000
48	A	577	ILE	0	-0.018	-0.005	29.952	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	578	ASP	-1	-0.812	-0.923	33.650	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	579	GLN	0	-0.019	0.014	32.033	0.004	0.004	0.000	0.000	0.000	0.000
51	A	580	LEU	0	-0.011	-0.020	24.646	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	581	TRP	0	-0.011	-0.005	26.120	0.008	0.008	0.000	0.000	0.000	0.000
53	A	582	LEU	0	-0.017	0.004	18.476	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	583	VAL	0	-0.056	-0.029	21.260	0.010	0.010	0.000	0.000	0.000	0.000
55	A	584	ASN	0	0.061	0.024	16.455	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	585	THR	0	0.030	0.002	18.935	0.026	0.026	0.000	0.000	0.000	0.000
57	A	586	HIS	0	-0.029	-0.017	20.094	0.015	0.015	0.000	0.000	0.000	0.000
58	A	587	ASP	-1	-0.829	-0.896	22.642	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	588	THR	0	-0.083	-0.059	24.685	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	589	LEU	0	0.006	0.002	27.819	0.011	0.011	0.000	0.000	0.000	0.000
61	A	590	LEU	0	-0.034	-0.005	30.746	0.000	0.000	0.000	0.000	0.000	0.000
62	A	591	THR	0	-0.007	-0.011	33.841	0.007	0.007	0.000	0.000	0.000	0.000
63	A	592	PHE	0	0.001	-0.011	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	593	THR	0	-0.023	-0.004	40.013	0.002	0.002	0.000	0.000	0.000	0.000
65	A	594	SER	0	0.025	-0.007	43.264	0.003	0.003	0.000	0.000	0.000	0.000
66	A	595	SER	0	-0.008	-0.012	46.598	0.004	0.004	0.000	0.000	0.000	0.000
67	A	596	GLY	0	0.027	0.018	45.652	0.000	0.000	0.000	0.000	0.000	0.000
68	A	597	LYS	1	0.769	0.864	44.053	0.058	0.058	0.000	0.000	0.000	0.000
69	A	598	VAL	0	-0.020	-0.005	37.815	0.001	0.001	0.000	0.000	0.000	0.000
70	A	599	PHE	0	0.052	0.019	38.098	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	600	TRP	0	0.002	-0.007	33.005	0.002	0.002	0.000	0.000	0.000	0.000
72	A	601	LEU	0	0.056	0.031	30.733	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	602	PRO	0	-0.026	0.001	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	603	VAL	0	0.074	0.032	23.747	0.003	0.003	0.000	0.000	0.000	0.000
75	A	604	HIS	0	0.034	0.015	22.228	0.002	0.002	0.000	0.000	0.000	0.000
76	A	605	GLN	0	-0.044	-0.031	25.270	0.006	0.006	0.000	0.000	0.000	0.000
77	A	606	LEU	0	-0.009	0.020	27.189	0.010	0.010	0.000	0.000	0.000	0.000
78	A	607	PRO	0	-0.035	-0.008	27.057	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	608	GLU	-1	-0.872	-0.932	21.058	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	609	ALA	0	-0.019	-0.023	25.299	0.005	0.005	0.000	0.000	0.000	0.000
81	A	610	GLY	0	0.104	0.060	25.563	0.006	0.006	0.000	0.000	0.000	0.000
82	A	611	SER	0	-0.044	-0.022	26.479	0.008	0.008	0.000	0.000	0.000	0.000
83	A	612	ASN	0	0.010	-0.002	28.283	0.001	0.001	0.000	0.000	0.000	0.000
84	A	613	ALA	0	0.024	0.036	30.061	0.003	0.003	0.000	0.000	0.000	0.000
85	A	614	ARG	1	0.977	0.975	31.403	0.078	0.078	0.000	0.000	0.000	0.000
86	A	615	GLY	0	0.006	0.021	31.664	0.001	0.001	0.000	0.000	0.000	0.000
87	A	616	ARG	1	0.930	0.948	32.334	0.135	0.135	0.000	0.000	0.000	0.000
88	A	617	PRO	0	0.052	0.041	34.641	0.000	0.000	0.000	0.000	0.000	0.000
89	A	618	ILE	0	0.092	0.027	33.775	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	619	ILE	0	0.032	0.011	36.172	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	620	ASN	0	-0.071	-0.025	36.765	0.006	0.006	0.000	0.000	0.000	0.000
92	A	621	TRP	0	-0.078	-0.052	32.120	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	622	ILE	0	-0.057	-0.015	37.106	0.000	0.000	0.000	0.000	0.000	0.000
94	A	623	PRO	0	-0.005	0.000	40.344	0.003	0.003	0.000	0.000	0.000	0.000
95	A	624	LEU	0	0.006	0.015	42.894	0.002	0.002	0.000	0.000	0.000	0.000
96	A	625	GLU	-1	-0.832	-0.901	45.938	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	626	SER	0	0.021	-0.004	49.430	0.001	0.001	0.000	0.000	0.000	0.000
98	A	627	GLY	0	0.027	0.015	51.276	0.001	0.001	0.000	0.000	0.000	0.000
99	A	628	GLU	-1	-0.811	-0.868	45.808	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	629	ARG	1	0.946	0.958	45.036	0.038	0.038	0.000	0.000	0.000	0.000
101	A	630	VAL	0	0.040	0.022	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	631	GLN	0	-0.041	-0.024	41.309	0.004	0.004	0.000	0.000	0.000	0.000
103	A	632	ALA	0	-0.001	0.001	37.517	0.004	0.004	0.000	0.000	0.000	0.000
104	A	633	VAL	0	0.025	0.016	32.112	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	634	LEU	0	-0.048	-0.034	32.235	0.006	0.006	0.000	0.000	0.000	0.000
106	A	635	PRO	0	0.030	0.025	26.924	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	636	VAL	0	-0.043	-0.016	27.992	0.010	0.010	0.000	0.000	0.000	0.000
108	A	637	ARG	1	0.926	0.961	20.633	0.136	0.136	0.000	0.000	0.000	0.000
109	A	638	GLU	-1	-0.847	-0.916	23.702	-0.156	-0.156	0.000	0.000	0.000	0.000
110	A	639	TYR	0	-0.019	-0.011	27.191	0.016	0.016	0.000	0.000	0.000	0.000
111	A	640	ALA	0	0.010	0.011	28.171	0.003	0.003	0.000	0.000	0.000	0.000
112	A	641	ASP	-1	-0.773	-0.889	30.245	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	642	ASN	0	-0.089	-0.047	31.841	0.004	0.004	0.000	0.000	0.000	0.000
114	A	643	ARG	1	0.920	0.972	27.746	0.052	0.052	0.000	0.000	0.000	0.000
115	A	644	TYR	0	0.008	0.002	33.353	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	645	VAL	0	0.036	0.035	35.535	0.001	0.001	0.000	0.000	0.000	0.000
117	A	646	PHE	0	-0.012	-0.022	37.620	0.003	0.003	0.000	0.000	0.000	0.000
118	A	647	MET	0	-0.006	0.003	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	648	ALA	0	-0.015	-0.024	42.977	0.003	0.003	0.000	0.000	0.000	0.000
120	A	649	THR	0	-0.038	-0.026	45.777	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	650	ARG	1	0.854	0.897	48.822	0.029	0.029	0.000	0.000	0.000	0.000
122	A	651	ASN	0	0.019	0.013	51.203	0.003	0.003	0.000	0.000	0.000	0.000
123	A	652	GLY	0	-0.014	-0.014	51.704	0.002	0.002	0.000	0.000	0.000	0.000
124	A	653	THR	0	-0.017	-0.011	50.491	0.002	0.002	0.000	0.000	0.000	0.000
125	A	654	VAL	0	-0.015	-0.008	46.031	0.000	0.000	0.000	0.000	0.000	0.000
126	A	655	LYS	1	0.771	0.870	44.417	0.049	0.049	0.000	0.000	0.000	0.000
127	A	656	LYS	1	0.886	0.974	39.735	0.029	0.029	0.000	0.000	0.000	0.000
128	A	657	THR	0	-0.009	-0.015	40.125	0.001	0.001	0.000	0.000	0.000	0.000
129	A	658	PRO	0	0.035	0.023	37.597	0.000	0.000	0.000	0.000	0.000	0.000
130	A	659	LEU	0	0.071	0.011	31.275	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	660	SER	0	0.022	0.016	34.389	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	661	GLU	-1	-0.856	-0.913	35.289	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	662	PHE	0	-0.075	-0.064	35.418	0.001	0.001	0.000	0.000	0.000	0.000
134	A	663	ALA	0	0.022	0.019	33.514	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	664	PHE	0	-0.002	0.009	33.693	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	665	ARG	1	0.913	0.961	32.719	0.151	0.151	0.000	0.000	0.000	0.000
137	A	666	LEU	0	-0.004	-0.015	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	667	ALA	0	-0.015	-0.010	38.581	0.002	0.002	0.000	0.000	0.000	0.000
139	A	668	ARG	1	1.003	1.007	39.514	0.086	0.086	0.000	0.000	0.000	0.000
140	A	669	GLY	0	0.046	0.037	40.889	0.005	0.005	0.000	0.000	0.000	0.000
141	A	670	LYS	1	0.805	0.895	39.665	0.096	0.096	0.000	0.000	0.000	0.000
142	A	671	ILE	0	0.040	0.029	43.382	0.000	0.000	0.000	0.000	0.000	0.000
143	A	672	ALA	0	0.016	-0.006	41.992	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	673	ILE	0	-0.008	-0.021	43.554	0.002	0.002	0.000	0.000	0.000	0.000
145	A	674	ASN	0	-0.031	0.007	46.733	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	675	LEU	0	-0.033	-0.015	48.842	0.002	0.002	0.000	0.000	0.000	0.000
147	A	676	ASP	-1	-0.898	-0.944	52.204	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	677	GLU	-1	-0.887	-0.959	55.318	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	678	GLY	0	0.025	0.029	56.994	0.002	0.002	0.000	0.000	0.000	0.000
150	A	679	ASP	-1	-0.818	-0.912	52.135	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	680	ALA	0	-0.029	-0.017	49.672	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	681	LEU	0	-0.041	-0.007	42.880	0.002	0.002	0.000	0.000	0.000	0.000
153	A	682	VAL	0	-0.016	-0.005	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	683	GLY	0	0.003	0.003	42.203	0.000	0.000	0.000	0.000	0.000	0.000
155	A	684	VAL	0	-0.010	-0.023	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	685	ALA	0	0.000	0.003	36.207	0.001	0.001	0.000	0.000	0.000	0.000
157	A	686	LEU	0	0.034	0.023	30.903	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	687	THR	0	-0.120	-0.091	34.226	0.006	0.006	0.000	0.000	0.000	0.000
159	A	688	ASP	-1	-0.781	-0.868	31.565	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	689	GLY	0	0.002	0.001	33.530	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	690	ASP	-1	-0.952	-0.968	34.828	0.000	0.000	0.000	0.000	0.000	0.000
162	A	691	ARG	1	0.757	0.860	32.783	0.004	0.004	0.000	0.000	0.000	0.000
163	A	692	ASP	-1	-0.776	-0.877	38.000	0.005	0.005	0.000	0.000	0.000	0.000
164	A	693	VAL	0	-0.001	-0.014	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	694	LEU	0	-0.022	-0.017	42.215	0.002	0.002	0.000	0.000	0.000	0.000
166	A	695	LEU	0	-0.015	0.005	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	696	PHE	0	0.025	0.009	44.984	0.003	0.003	0.000	0.000	0.000	0.000
168	A	697	ALA	0	0.041	0.028	49.057	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	698	SER	0	0.064	0.003	52.271	0.002	0.002	0.000	0.000	0.000	0.000
170	A	699	ASN	0	0.028	0.018	53.957	0.001	0.001	0.000	0.000	0.000	0.000
171	A	700	GLY	0	0.033	0.018	52.699	0.002	0.002	0.000	0.000	0.000	0.000
172	A	701	LYS	1	0.765	0.886	52.626	0.003	0.003	0.000	0.000	0.000	0.000
173	A	702	THR	0	0.026	0.003	48.364	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	703	VAL	0	-0.056	-0.019	48.858	0.002	0.002	0.000	0.000	0.000	0.000
175	A	704	ARG	1	0.873	0.927	41.289	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	705	PHE	0	-0.009	-0.006	45.711	0.001	0.001	0.000	0.000	0.000	0.000
177	A	706	GLY	0	0.058	0.039	43.073	0.000	0.000	0.000	0.000	0.000	0.000
178	A	707	GLU	-1	-0.658	-0.830	38.098	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	708	SER	0	-0.001	-0.009	42.015	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	709	THR	0	-0.093	-0.021	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	710	VAL	0	-0.021	-0.007	44.786	0.000	0.000	0.000	0.000	0.000	0.000
182	A	711	ARG	1	0.966	0.979	44.558	0.031	0.031	0.000	0.000	0.000	0.000
183	A	712	SER	0	0.035	0.011	41.206	0.000	0.000	0.000	0.000	0.000	0.000
184	A	713	MET	0	-0.069	-0.026	43.858	0.001	0.001	0.000	0.000	0.000	0.000
185	A	714	GLY	0	0.095	0.054	43.789	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	715	ARG	1	0.856	0.911	40.311	0.076	0.076	0.000	0.000	0.000	0.000
187	A	716	THR	0	-0.009	-0.011	44.420	0.001	0.001	0.000	0.000	0.000	0.000
188	A	717	ALA	0	-0.037	-0.001	47.804	0.002	0.002	0.000	0.000	0.000	0.000
189	A	718	THR	0	0.119	0.055	48.873	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	719	GLY	0	-0.019	0.003	49.117	0.001	0.001	0.000	0.000	0.000	0.000
191	A	720	VAL	0	-0.040	-0.023	49.076	0.002	0.002	0.000	0.000	0.000	0.000
192	A	721	ARG	1	1.007	0.988	51.277	0.017	0.017	0.000	0.000	0.000	0.000
193	A	722	GLY	0	0.083	0.041	50.292	0.000	0.000	0.000	0.000	0.000	0.000
194	A	723	ILE	0	-0.019	-0.004	50.935	0.002	0.002	0.000	0.000	0.000	0.000
195	A	724	ARG	1	0.920	0.968	53.177	0.010	0.010	0.000	0.000	0.000	0.000
196	A	725	LEU	0	0.003	0.013	53.759	0.002	0.002	0.000	0.000	0.000	0.000
197	A	726	ALA	0	-0.039	-0.016	57.557	0.000	0.000	0.000	0.000	0.000	0.000
198	A	727	LYS	1	1.013	0.974	59.896	0.010	0.010	0.000	0.000	0.000	0.000
199	A	728	GLY	0	0.012	0.004	61.236	0.001	0.001	0.000	0.000	0.000	0.000
200	A	729	GLU	-1	-0.842	-0.852	56.757	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	730	GLU	-1	-0.771	-0.860	53.196	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	731	VAL	0	-0.092	-0.053	48.067	0.003	0.003	0.000	0.000	0.000	0.000
203	A	732	VAL	0	0.019	0.018	47.765	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	733	SER	0	-0.010	-0.021	43.925	0.000	0.000	0.000	0.000	0.000	0.000
205	A	734	LEU	0	-0.039	-0.007	40.790	0.002	0.002	0.000	0.000	0.000	0.000
206	A	735	ILE	0	-0.008	0.002	39.401	0.000	0.000	0.000	0.000	0.000	0.000
207	A	736	VAL	0	0.029	0.019	35.835	0.000	0.000	0.000	0.000	0.000	0.000
208	A	737	SER	0	-0.022	-0.022	36.677	0.004	0.004	0.000	0.000	0.000	0.000
209	A	738	GLU	-1	-0.891	-0.950	35.144	0.031	0.031	0.000	0.000	0.000	0.000
210	A	739	ARG	1	0.972	0.984	36.959	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	740	ALA	0	-0.032	-0.005	39.598	0.003	0.003	0.000	0.000	0.000	0.000
212	A	776	ALA	0	0.049	0.025	35.946	0.001	0.001	0.000	0.000	0.000	0.000
213	A	777	TYR	0	0.017	0.000	37.328	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	778	ILE	0	0.019	0.008	39.526	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	779	LEU	0	-0.014	0.003	41.441	0.002	0.002	0.000	0.000	0.000	0.000
216	A	780	THR	0	-0.022	-0.013	43.431	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	781	ALA	0	0.030	0.005	46.551	0.003	0.003	0.000	0.000	0.000	0.000
218	A	782	THR	0	-0.061	0.005	48.413	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	783	GLU	-1	-0.798	-0.893	51.586	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	784	ASN	0	-0.021	-0.013	53.357	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	785	GLY	0	0.021	0.006	51.108	0.001	0.001	0.000	0.000	0.000	0.000
222	A	786	TYR	0	-0.014	-0.026	51.320	0.003	0.003	0.000	0.000	0.000	0.000
223	A	787	GLY	0	0.050	0.009	48.658	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	788	LYS	1	0.773	0.917	47.384	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	789	ARG	1	0.887	0.949	39.502	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	790	THR	0	-0.028	-0.027	44.464	0.001	0.001	0.000	0.000	0.000	0.000
227	A	791	PRO	0	0.034	0.020	42.034	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	792	LEU	0	0.059	0.016	38.154	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	793	ALA	0	0.000	-0.013	41.910	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	794	GLU	-1	-0.823	-0.896	43.485	0.024	0.024	0.000	0.000	0.000	0.000
231	A	795	TYR	0	-0.056	-0.021	45.306	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	796	PRO	0	-0.007	0.007	46.381	0.000	0.000	0.000	0.000	0.000	0.000
233	A	797	ARG	1	0.856	0.910	43.158	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	798	LYS	1	0.889	0.956	48.656	0.000	0.000	0.000	0.000	0.000	0.000
235	A	799	GLY	0	0.032	0.017	50.469	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	800	ARG	1	0.932	0.961	48.640	0.017	0.017	0.000	0.000	0.000	0.000
237	A	801	GLY	0	-0.065	-0.038	51.535	0.000	0.000	0.000	0.000	0.000	0.000
238	A	802	THR	0	-0.023	0.014	53.992	0.001	0.001	0.000	0.000	0.000	0.000
239	A	803	GLN	0	0.074	0.026	55.380	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	804	GLY	0	0.044	0.019	53.625	0.000	0.000	0.000	0.000	0.000	0.000
241	A	805	VAL	0	-0.056	-0.034	52.063	0.000	0.000	0.000	0.000	0.000	0.000
242	A	806	ILE	0	0.013	0.003	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	807	GLY	0	0.025	0.009	50.437	0.002	0.002	0.000	0.000	0.000	0.000
244	A	808	ILE	0	0.005	0.002	50.230	0.002	0.002	0.000	0.000	0.000	0.000
245	A	809	GLN	0	-0.060	-0.028	52.625	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	810	THR	0	-0.015	0.009	55.716	0.000	0.000	0.000	0.000	0.000	0.000
247	A	811	THR	0	-0.014	-0.036	57.310	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	812	GLU	-1	-0.846	-0.932	59.645	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	813	ARG	1	0.808	0.919	55.237	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	814	ASN	0	-0.053	-0.040	54.738	0.000	0.000	0.000	0.000	0.000	0.000
251	A	815	GLY	0	0.136	0.062	56.010	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	816	LYS	1	0.832	0.885	55.003	0.009	0.009	0.000	0.000	0.000	0.000
253	A	817	LEU	0	-0.086	-0.040	48.730	0.001	0.001	0.000	0.000	0.000	0.000
254	A	818	VAL	0	0.026	0.019	47.197	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	819	ARG	1	0.861	0.910	39.019	0.016	0.016	0.000	0.000	0.000	0.000
256	A	820	ALA	0	-0.003	-0.007	44.951	0.004	0.004	0.000	0.000	0.000	0.000
257	A	821	VAL	0	-0.004	-0.010	38.585	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	822	LEU	0	-0.017	-0.010	35.996	0.004	0.004	0.000	0.000	0.000	0.000
259	A	823	LEU	0	-0.044	-0.013	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	824	GLY	0	0.031	0.008	32.236	0.003	0.003	0.000	0.000	0.000	0.000
261	A	825	SER	0	-0.046	-0.037	30.502	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	826	THR	0	0.001	-0.011	28.685	0.004	0.004	0.000	0.000	0.000	0.000
263	A	827	ASP	-1	-0.771	-0.825	31.636	0.023	0.023	0.000	0.000	0.000	0.000
264	A	828	GLU	-1	-0.892	-0.938	33.124	0.036	0.036	0.000	0.000	0.000	0.000
265	A	829	VAL	0	-0.025	-0.030	35.161	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	830	MET	0	-0.042	-0.027	35.569	0.004	0.004	0.000	0.000	0.000	0.000
267	A	831	LEU	0	-0.031	-0.010	40.480	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	832	ILE	0	0.020	0.003	41.423	0.001	0.001	0.000	0.000	0.000	0.000
269	A	833	SER	0	-0.023	-0.031	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	834	ASP	-1	-0.779	-0.885	48.796	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	835	GLY	0	0.010	0.010	51.343	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	836	GLY	0	0.017	0.021	47.735	0.000	0.000	0.000	0.000	0.000	0.000
273	A	837	THR	0	-0.054	-0.025	47.280	0.001	0.001	0.000	0.000	0.000	0.000
274	A	838	LEU	0	-0.023	-0.004	40.201	0.000	0.000	0.000	0.000	0.000	0.000
275	A	839	VAL	0	-0.009	-0.013	43.671	0.003	0.003	0.000	0.000	0.000	0.000
276	A	840	ARG	1	0.842	0.924	36.535	0.006	0.006	0.000	0.000	0.000	0.000
277	A	841	THR	0	0.025	0.009	39.508	0.003	0.003	0.000	0.000	0.000	0.000
278	A	842	ARG	1	0.983	1.004	31.746	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	843	GLY	0	0.075	0.019	36.559	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	844	SER	0	-0.074	-0.053	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	845	GLU	-1	-0.833	-0.886	38.575	0.056	0.056	0.000	0.000	0.000	0.000
282	A	846	ILE	0	-0.002	0.021	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	847	SER	0	0.029	0.015	43.642	0.003	0.003	0.000	0.000	0.000	0.000
284	A	848	ARG	1	0.897	0.955	41.983	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	849	VAL	0	0.018	0.011	46.280	0.001	0.001	0.000	0.000	0.000	0.000
286	A	850	GLY	0	0.091	0.061	48.326	0.001	0.001	0.000	0.000	0.000	0.000
287	A	851	ARG	1	0.869	0.915	49.278	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	852	ASN	0	-0.011	-0.003	50.805	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	853	THR	0	0.019	-0.003	53.085	0.001	0.001	0.000	0.000	0.000	0.000
290	A	854	GLN	0	0.102	0.078	54.573	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	855	GLY	0	-0.001	0.019	51.854	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	856	VAL	0	-0.027	-0.021	50.311	0.000	0.000	0.000	0.000	0.000	0.000
293	A	857	THR	0	0.004	-0.010	51.231	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	858	LEU	0	-0.073	-0.040	44.480	0.003	0.003	0.000	0.000	0.000	0.000
295	A	859	ILE	0	0.057	0.050	47.827	0.001	0.001	0.000	0.000	0.000	0.000
296	A	860	ARG	1	0.918	0.956	50.012	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	861	LEU	0	0.007	0.029	51.630	0.000	0.000	0.000	0.000	0.000	0.000
298	A	862	SER	0	-0.029	-0.029	54.814	0.001	0.001	0.000	0.000	0.000	0.000
299	A	863	LYS	1	0.965	0.955	57.739	0.003	0.003	0.000	0.000	0.000	0.000
300	A	864	GLY	0	0.013	0.006	59.453	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	865	GLU	-1	-0.750	-0.799	52.437	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	866	LYS	1	0.813	0.875	53.997	0.014	0.014	0.000	0.000	0.000	0.000
303	A	867	LEU	0	-0.044	-0.026	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	868	GLN	0	-0.022	-0.006	47.929	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	869	ALA	0	0.014	0.002	43.755	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	870	VAL	0	-0.003	-0.005	41.841	0.003	0.003	0.000	0.000	0.000	0.000
307	A	871	GLU	-1	-0.859	-0.915	37.863	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	872	ARG	1	0.829	0.885	31.207	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	873	LEU	0	0.002	-0.003	30.028	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	874	ASP	-1	-0.817	-0.860	27.817	0.053	0.053	0.000	0.000	0.000	0.000
311	A	875	ALA	0	0.013	0.003	27.137	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	876	SER	0	-0.073	-0.060	25.190	0.010	0.010	0.000	0.000	0.000	0.000
313	A	877	LEU	0	0.010	0.005	20.061	0.010	0.010	0.000	0.000	0.000	0.000

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