FMO DATABASE

FMODB ID: 89L1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4468306.254704
FMO2-HF: Nuclear repulsion	4350178.709648
FMO2-HF: Total energy	-118127.545056
FMO2-MP2: Total energy	-118478.237962

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.
-0.844	1.76	3.978	-1.979	-4.603	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 : 0.004 / q_NPA : 0.003

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	-1.169	1.368	3.979	-1.964	-4.552	0.003
4	A	533	ILE	0	0.061	0.020	4.743	0.190	0.257	-0.001	-0.015	-0.051	0.000
5	A	534	ALA	0	-0.057	-0.025	8.313	0.285	0.285	0.000	0.000	0.000	0.000
6	A	535	PRO	0	0.002	0.003	10.041	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	536	GLU	-1	-0.824	-0.876	12.507	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	537	ASP	-1	-0.916	-0.948	13.421	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	538	VAL	0	-0.028	-0.027	16.616	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	539	VAL	0	-0.012	-0.013	19.693	0.031	0.031	0.000	0.000	0.000	0.000
11	A	540	VAL	0	0.002	0.004	22.573	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	541	THR	0	-0.059	-0.042	25.902	0.018	0.018	0.000	0.000	0.000	0.000
13	A	542	LEU	0	0.007	0.002	28.926	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	543	SER	0	-0.096	-0.071	32.658	0.006	0.006	0.000	0.000	0.000	0.000
15	A	544	HIS	0	0.037	0.021	35.096	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	545	ALA	0	-0.034	-0.019	38.550	0.000	0.000	0.000	0.000	0.000	0.000
17	A	546	GLY	0	0.027	0.025	37.421	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	547	TYR	0	-0.097	-0.066	34.528	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	548	ALA	0	0.059	0.025	31.215	0.005	0.005	0.000	0.000	0.000	0.000
20	A	549	LYS	1	0.835	0.924	27.660	0.086	0.086	0.000	0.000	0.000	0.000
21	A	550	ARG	1	0.893	0.951	21.820	0.280	0.280	0.000	0.000	0.000	0.000
22	A	551	GLN	0	0.007	-0.001	21.134	0.009	0.009	0.000	0.000	0.000	0.000
23	A	552	PRO	0	0.084	0.056	16.361	0.036	0.036	0.000	0.000	0.000	0.000
24	A	553	VAL	0	0.012	-0.003	15.910	0.044	0.044	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	0.003	0.005	15.977	0.038	0.038	0.000	0.000	0.000	0.000
27	A	556	TYR	0	-0.008	-0.001	18.814	0.039	0.039	0.000	0.000	0.000	0.000
28	A	557	ARG	1	0.876	0.917	15.801	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	558	ALA	0	0.010	0.015	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	0.871	0.950	21.687	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	561	ARG	1	1.033	1.009	25.047	0.014	0.014	0.000	0.000	0.000	0.000
33	A	562	GLY	0	-0.084	-0.038	28.165	0.007	0.007	0.000	0.000	0.000	0.000
34	A	563	GLY	0	0.073	0.043	30.411	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	564	ARG	1	0.890	0.926	33.036	-0.007	-0.007	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	0.942	0.973	37.078	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	567	SER	0	0.020	0.004	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	568	ALA	0	-0.027	-0.009	39.943	0.000	0.000	0.000	0.000	0.000	0.000
40	A	569	ALA	0	0.029	0.014	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	570	SER	0	-0.063	-0.039	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	571	THR	0	0.083	0.033	44.658	0.001	0.001	0.000	0.000	0.000	0.000
43	A	572	LYS	1	0.867	0.926	40.241	0.013	0.013	0.000	0.000	0.000	0.000
44	A	573	GLU	-1	-0.888	-0.913	44.646	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	574	GLU	-1	-0.946	-0.965	38.461	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	575	ASP	-1	-0.727	-0.853	37.456	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	576	PHE	0	-0.067	-0.044	35.578	0.003	0.003	0.000	0.000	0.000	0.000
48	A	577	ILE	0	-0.050	-0.024	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	578	ASP	-1	-0.821	-0.928	33.485	-0.022	-0.022	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	0.002	-0.018	24.528	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	581	TRP	0	-0.016	-0.003	26.090	0.009	0.009	0.000	0.000	0.000	0.000
53	A	582	LEU	0	-0.028	-0.005	18.487	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	583	VAL	0	-0.046	-0.023	21.285	0.012	0.012	0.000	0.000	0.000	0.000
55	A	584	ASN	0	0.104	0.049	17.605	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	585	THR	0	0.048	0.002	19.030	0.032	0.032	0.000	0.000	0.000	0.000
57	A	586	HIS	0	-0.025	-0.012	20.162	0.013	0.013	0.000	0.000	0.000	0.000
58	A	587	ASP	-1	-0.816	-0.896	22.834	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	588	THR	0	-0.071	-0.052	24.854	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	589	LEU	0	0.003	-0.003	27.979	0.012	0.012	0.000	0.000	0.000	0.000
61	A	590	LEU	0	-0.040	-0.011	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	-0.001	-0.011	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	593	THR	0	-0.024	0.026	40.111	0.001	0.001	0.000	0.000	0.000	0.000
65	A	594	SER	0	0.031	-0.007	43.344	0.003	0.003	0.000	0.000	0.000	0.000
66	A	595	SER	0	0.017	0.014	46.661	0.004	0.004	0.000	0.000	0.000	0.000
67	A	596	GLY	0	0.028	0.017	45.773	0.000	0.000	0.000	0.000	0.000	0.000
68	A	597	LYS	1	0.873	0.943	44.124	0.052	0.052	0.000	0.000	0.000	0.000
69	A	598	VAL	0	-0.012	0.003	37.963	0.002	0.002	0.000	0.000	0.000	0.000
70	A	599	PHE	0	0.051	0.017	38.090	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	600	TRP	0	-0.014	-0.012	33.145	0.003	0.003	0.000	0.000	0.000	0.000
72	A	601	LEU	0	0.050	0.021	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	602	PRO	0	-0.022	0.004	28.593	0.001	0.001	0.000	0.000	0.000	0.000
74	A	603	VAL	0	0.081	0.036	23.708	0.001	0.001	0.000	0.000	0.000	0.000
75	A	604	HIS	0	0.030	0.014	22.759	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	605	GLN	0	-0.033	-0.020	25.365	0.003	0.003	0.000	0.000	0.000	0.000
77	A	606	LEU	0	-0.006	0.022	27.144	0.009	0.009	0.000	0.000	0.000	0.000
78	A	607	PRO	0	-0.042	-0.009	27.058	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	608	GLU	-1	-0.907	-0.962	20.690	-0.329	-0.329	0.000	0.000	0.000	0.000
80	A	609	ALA	0	-0.012	-0.023	25.211	0.003	0.003	0.000	0.000	0.000	0.000
81	A	610	GLY	0	0.094	0.053	25.342	0.007	0.007	0.000	0.000	0.000	0.000
82	A	611	SER	0	-0.069	-0.041	26.257	0.008	0.008	0.000	0.000	0.000	0.000
83	A	612	ASN	0	0.016	0.001	28.261	0.000	0.000	0.000	0.000	0.000	0.000
84	A	613	ALA	0	0.024	0.038	29.919	0.003	0.003	0.000	0.000	0.000	0.000
85	A	614	ARG	1	0.975	0.968	31.217	0.077	0.077	0.000	0.000	0.000	0.000
86	A	615	GLY	0	0.015	0.022	31.561	0.001	0.001	0.000	0.000	0.000	0.000
87	A	616	ARG	1	0.904	0.939	32.225	0.130	0.130	0.000	0.000	0.000	0.000
88	A	617	PRO	0	0.060	0.042	34.589	0.000	0.000	0.000	0.000	0.000	0.000
89	A	618	ILE	0	0.098	0.027	33.874	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	619	ILE	0	0.014	0.007	36.168	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	620	ASN	0	-0.058	-0.016	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	-0.015	37.112	0.000	0.000	0.000	0.000	0.000	0.000
94	A	623	PRO	0	-0.008	-0.007	40.416	0.003	0.003	0.000	0.000	0.000	0.000
95	A	624	LEU	0	-0.030	-0.001	43.391	0.002	0.002	0.000	0.000	0.000	0.000
96	A	625	GLU	-1	-0.899	-0.954	45.995	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	626	SER	0	0.009	-0.006	49.470	0.001	0.001	0.000	0.000	0.000	0.000
98	A	627	GLY	0	0.033	0.014	51.273	0.001	0.001	0.000	0.000	0.000	0.000
99	A	628	GLU	-1	-0.834	-0.930	46.482	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	629	ARG	1	0.939	0.964	44.979	0.031	0.031	0.000	0.000	0.000	0.000
101	A	630	VAL	0	0.048	0.019	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	0.002	0.002	0.000	0.000	0.000	0.000
103	A	632	ALA	0	-0.009	-0.003	37.535	0.005	0.005	0.000	0.000	0.000	0.000
104	A	633	VAL	0	0.030	0.020	32.067	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	634	LEU	0	-0.044	-0.036	32.323	0.007	0.007	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	-0.039	-0.021	28.378	0.011	0.011	0.000	0.000	0.000	0.000
108	A	637	ARG	1	0.951	0.998	21.167	0.086	0.086	0.000	0.000	0.000	0.000
109	A	638	GLU	-1	-0.888	-0.962	24.514	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	639	TYR	0	-0.030	-0.017	27.716	0.010	0.010	0.000	0.000	0.000	0.000
111	A	640	ALA	0	0.013	0.014	28.733	0.001	0.001	0.000	0.000	0.000	0.000
112	A	641	ASP	-1	-0.802	-0.914	30.798	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	642	ASN	0	-0.081	-0.044	32.421	0.001	0.001	0.000	0.000	0.000	0.000
114	A	643	ARG	1	0.933	0.971	28.092	0.021	0.021	0.000	0.000	0.000	0.000
115	A	644	TYR	0	-0.008	0.000	33.958	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	645	VAL	0	0.028	0.028	36.150	0.002	0.002	0.000	0.000	0.000	0.000
117	A	646	PHE	0	-0.012	-0.019	38.222	0.002	0.002	0.000	0.000	0.000	0.000
118	A	647	MET	0	-0.011	-0.002	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	648	ALA	0	-0.005	-0.019	43.439	0.003	0.003	0.000	0.000	0.000	0.000
120	A	649	THR	0	-0.015	0.015	46.146	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	650	ARG	1	0.992	0.994	49.067	0.024	0.024	0.000	0.000	0.000	0.000
122	A	651	ASN	0	0.022	0.013	51.294	0.003	0.003	0.000	0.000	0.000	0.000
123	A	652	GLY	0	-0.010	-0.015	52.096	0.001	0.001	0.000	0.000	0.000	0.000
124	A	653	THR	0	-0.026	-0.013	50.292	0.003	0.003	0.000	0.000	0.000	0.000
125	A	654	VAL	0	-0.022	-0.006	46.669	0.000	0.000	0.000	0.000	0.000	0.000
126	A	655	LYS	1	0.788	0.880	45.061	0.036	0.036	0.000	0.000	0.000	0.000
127	A	656	LYS	1	0.887	0.975	40.516	0.013	0.013	0.000	0.000	0.000	0.000
128	A	657	THR	0	-0.018	-0.006	40.532	0.000	0.000	0.000	0.000	0.000	0.000
129	A	658	PRO	0	0.046	0.032	38.194	0.001	0.001	0.000	0.000	0.000	0.000
130	A	659	LEU	0	0.066	0.010	31.658	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	660	SER	0	0.037	0.036	34.916	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	661	GLU	-1	-0.899	-0.954	35.819	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	662	PHE	0	-0.107	-0.083	35.889	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	663	ALA	0	0.028	0.019	33.806	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	664	PHE	0	-0.008	0.007	34.145	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	665	ARG	1	0.915	0.961	33.057	0.135	0.135	0.000	0.000	0.000	0.000
137	A	666	LEU	0	0.009	-0.017	36.692	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	667	ALA	0	-0.033	-0.017	38.759	0.002	0.002	0.000	0.000	0.000	0.000
139	A	668	ARG	1	1.003	1.012	39.692	0.079	0.079	0.000	0.000	0.000	0.000
140	A	669	GLY	0	0.047	0.038	41.061	0.005	0.005	0.000	0.000	0.000	0.000
141	A	670	LYS	1	0.821	0.914	39.950	0.083	0.083	0.000	0.000	0.000	0.000
142	A	671	ILE	0	0.030	0.028	43.578	0.000	0.000	0.000	0.000	0.000	0.000
143	A	672	ALA	0	0.008	-0.006	42.312	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	673	ILE	0	-0.005	-0.021	43.881	0.002	0.002	0.000	0.000	0.000	0.000
145	A	674	ASN	0	-0.009	0.016	47.120	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	675	LEU	0	-0.040	-0.022	49.055	0.002	0.002	0.000	0.000	0.000	0.000
147	A	676	ASP	-1	-0.892	-0.936	52.440	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	677	GLU	-1	-0.923	-0.972	55.444	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	678	GLY	0	0.056	0.041	57.072	0.002	0.002	0.000	0.000	0.000	0.000
150	A	679	ASP	-1	-0.822	-0.946	52.887	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	680	ALA	0	-0.056	-0.031	49.644	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	681	LEU	0	-0.052	-0.013	43.046	0.003	0.003	0.000	0.000	0.000	0.000
153	A	682	VAL	0	-0.015	0.000	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	683	GLY	0	0.008	0.005	42.255	0.000	0.000	0.000	0.000	0.000	0.000
155	A	684	VAL	0	-0.013	-0.019	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	685	ALA	0	-0.003	-0.001	36.547	0.001	0.001	0.000	0.000	0.000	0.000
157	A	686	LEU	0	0.022	0.011	31.207	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	687	THR	0	-0.113	-0.073	34.867	0.005	0.005	0.000	0.000	0.000	0.000
159	A	688	ASP	-1	-0.810	-0.923	32.169	0.007	0.007	0.000	0.000	0.000	0.000
160	A	689	GLY	0	0.026	-0.026	34.144	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	690	ASP	-1	-0.976	-0.979	34.831	0.020	0.020	0.000	0.000	0.000	0.000
162	A	691	ARG	1	0.813	0.913	33.316	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	692	ASP	-1	-0.778	-0.888	38.560	0.019	0.019	0.000	0.000	0.000	0.000
164	A	693	VAL	0	0.002	-0.011	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	694	LEU	0	-0.031	-0.027	42.789	0.002	0.002	0.000	0.000	0.000	0.000
166	A	695	LEU	0	-0.027	0.000	45.072	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	696	PHE	0	0.020	0.001	45.266	0.003	0.003	0.000	0.000	0.000	0.000
168	A	697	ALA	0	0.044	0.027	49.314	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	698	SER	0	0.087	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	0.030	0.012	52.840	0.002	0.002	0.000	0.000	0.000	0.000
172	A	701	LYS	1	0.839	0.930	52.892	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	702	THR	0	0.031	0.018	48.644	0.000	0.000	0.000	0.000	0.000	0.000
174	A	703	VAL	0	-0.039	-0.014	49.440	0.002	0.002	0.000	0.000	0.000	0.000
175	A	704	ARG	1	0.867	0.925	42.207	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	705	PHE	0	-0.008	-0.004	46.294	0.001	0.001	0.000	0.000	0.000	0.000
177	A	706	GLY	0	0.061	0.040	43.630	0.001	0.001	0.000	0.000	0.000	0.000
178	A	707	GLU	-1	-0.669	-0.795	38.587	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	708	SER	0	-0.013	-0.014	42.589	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	709	THR	0	-0.112	-0.030	43.833	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	710	VAL	0	-0.027	-0.013	45.394	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	711	ARG	1	0.983	0.993	45.182	0.020	0.020	0.000	0.000	0.000	0.000
183	A	712	SER	0	0.044	0.016	41.595	0.000	0.000	0.000	0.000	0.000	0.000
184	A	713	MET	0	-0.122	0.092	44.452	0.001	0.001	0.000	0.000	0.000	0.000
185	A	714	GLY	0	0.118	0.055	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	715	ARG	1	0.889	0.953	40.908	0.064	0.064	0.000	0.000	0.000	0.000
187	A	716	THR	0	-0.004	-0.008	44.964	0.000	0.000	0.000	0.000	0.000	0.000
188	A	717	ALA	0	-0.024	0.004	48.353	0.002	0.002	0.000	0.000	0.000	0.000
189	A	718	THR	0	0.121	0.055	49.441	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	719	GLY	0	-0.006	-0.119	49.322	0.001	0.001	0.000	0.000	0.000	0.000
191	A	720	VAL	0	-0.011	-0.026	49.665	0.001	0.001	0.000	0.000	0.000	0.000
192	A	721	ARG	1	1.002	0.983	51.902	0.009	0.009	0.000	0.000	0.000	0.000
193	A	722	GLY	0	0.080	0.040	50.935	0.000	0.000	0.000	0.000	0.000	0.000
194	A	723	ILE	0	-0.023	0.000	51.579	0.003	0.003	0.000	0.000	0.000	0.000
195	A	724	ARG	1	0.927	0.969	53.774	0.003	0.003	0.000	0.000	0.000	0.000
196	A	725	LEU	0	-0.004	0.009	53.958	0.002	0.002	0.000	0.000	0.000	0.000
197	A	726	ALA	0	-0.045	-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	0.005	0.005	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	-0.893	-0.908	56.813	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	730	GLU	-1	-0.891	-0.953	53.268	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	731	VAL	0	-0.100	-0.059	48.241	0.003	0.003	0.000	0.000	0.000	0.000
203	A	732	VAL	0	0.033	0.022	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	-0.023	-0.001	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	0.025	0.020	36.515	0.000	0.000	0.000	0.000	0.000	0.000
208	A	737	SER	0	-0.040	-0.029	37.270	0.004	0.004	0.000	0.000	0.000	0.000
209	A	738	GLU	-1	-0.860	-0.935	35.531	0.054	0.054	0.000	0.000	0.000	0.000
210	A	739	ARG	1	0.955	0.980	37.549	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	740	ALA	0	-0.046	-0.011	40.188	0.004	0.004	0.000	0.000	0.000	0.000
212	A	776	ALA	0	0.052	0.025	36.387	0.001	0.001	0.000	0.000	0.000	0.000
213	A	777	TYR	0	0.001	-0.009	37.694	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	778	ILE	0	0.023	0.009	39.718	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	779	LEU	0	-0.022	-0.005	41.544	0.001	0.001	0.000	0.000	0.000	0.000
216	A	780	THR	0	-0.033	-0.018	43.455	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	781	ALA	0	0.017	-0.002	46.436	0.002	0.002	0.000	0.000	0.000	0.000
218	A	782	THR	0	-0.074	0.009	48.339	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	783	GLU	-1	-0.769	-0.884	51.455	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	784	ASN	0	-0.036	-0.031	53.238	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	785	GLY	0	0.031	0.008	50.943	0.001	0.001	0.000	0.000	0.000	0.000
222	A	786	TYR	0	-0.003	-0.023	51.230	0.003	0.003	0.000	0.000	0.000	0.000
223	A	787	GLY	0	0.047	0.006	48.688	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	788	LYS	1	0.801	0.939	47.389	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	789	ARG	1	0.912	0.965	39.387	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	790	THR	0	-0.027	-0.015	44.611	0.000	0.000	0.000	0.000	0.000	0.000
227	A	791	PRO	0	0.048	0.027	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	792	LEU	0	0.065	0.012	39.023	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	793	ALA	0	-0.008	-0.013	42.557	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	794	GLU	-1	-0.873	-0.928	44.104	0.036	0.036	0.000	0.000	0.000	0.000
231	A	795	TYR	0	-0.072	-0.018	45.717	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	796	PRO	0	-0.004	0.014	46.989	0.001	0.001	0.000	0.000	0.000	0.000
233	A	797	ARG	1	0.889	0.924	43.558	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	798	LYS	1	0.915	0.972	49.246	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	799	GLY	0	0.033	0.018	51.049	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	800	ARG	1	0.951	0.970	49.291	0.006	0.006	0.000	0.000	0.000	0.000
237	A	801	GLY	0	-0.076	-0.044	52.098	0.000	0.000	0.000	0.000	0.000	0.000
238	A	802	THR	0	-0.036	0.018	54.737	0.000	0.000	0.000	0.000	0.000	0.000
239	A	803	GLN	0	0.052	0.000	55.971	0.000	0.000	0.000	0.000	0.000	0.000
240	A	804	GLY	0	0.027	0.003	54.215	0.000	0.000	0.000	0.000	0.000	0.000
241	A	805	VAL	0	-0.065	-0.037	52.640	0.000	0.000	0.000	0.000	0.000	0.000
242	A	806	ILE	0	0.000	-0.001	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	807	GLY	0	0.030	0.003	50.736	0.002	0.002	0.000	0.000	0.000	0.000
244	A	808	ILE	0	-0.008	-0.014	50.456	0.003	0.003	0.000	0.000	0.000	0.000
245	A	809	GLN	0	-0.067	-0.026	52.775	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	810	THR	0	0.000	0.013	55.743	0.000	0.000	0.000	0.000	0.000	0.000
247	A	811	THR	0	-0.019	-0.040	57.316	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	812	GLU	-1	-0.863	-0.942	59.594	0.003	0.003	0.000	0.000	0.000	0.000
249	A	813	ARG	1	0.837	0.938	55.641	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	814	ASN	0	-0.047	-0.036	54.612	0.000	0.000	0.000	0.000	0.000	0.000
251	A	815	GLY	0	0.120	0.051	55.886	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	816	LYS	1	0.899	0.934	54.866	0.003	0.003	0.000	0.000	0.000	0.000
253	A	817	LEU	0	-0.101	-0.041	48.812	0.001	0.001	0.000	0.000	0.000	0.000
254	A	818	VAL	0	0.032	0.025	47.162	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	819	ARG	1	0.910	0.939	38.842	0.003	0.003	0.000	0.000	0.000	0.000
256	A	820	ALA	0	-0.002	-0.005	44.939	0.003	0.003	0.000	0.000	0.000	0.000
257	A	821	VAL	0	-0.016	-0.017	38.587	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	822	LEU	0	-0.010	-0.006	35.957	0.004	0.004	0.000	0.000	0.000	0.000
259	A	823	LEU	0	-0.049	-0.020	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	824	GLY	0	0.042	0.012	32.288	0.004	0.004	0.000	0.000	0.000	0.000
261	A	825	SER	0	-0.045	-0.039	30.747	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	826	THR	0	-0.022	-0.020	28.450	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	827	ASP	-1	-0.757	-0.817	31.653	0.038	0.038	0.000	0.000	0.000	0.000
264	A	828	GLU	-1	-0.959	-0.975	32.831	0.038	0.038	0.000	0.000	0.000	0.000
265	A	829	VAL	0	-0.013	-0.021	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	830	MET	0	-0.050	-0.035	34.930	0.002	0.002	0.000	0.000	0.000	0.000
267	A	831	LEU	0	-0.039	-0.010	40.298	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	832	ILE	0	0.030	0.013	41.293	0.001	0.001	0.000	0.000	0.000	0.000
269	A	833	SER	0	-0.038	-0.033	45.477	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	834	ASP	-1	-0.805	-0.917	48.634	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	835	GLY	0	0.006	0.005	51.190	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	836	GLY	0	0.010	0.017	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	837	THR	0	-0.051	-0.018	47.064	0.000	0.000	0.000	0.000	0.000	0.000
274	A	838	LEU	0	-0.009	0.003	39.905	0.000	0.000	0.000	0.000	0.000	0.000
275	A	839	VAL	0	-0.007	-0.008	43.425	0.002	0.002	0.000	0.000	0.000	0.000
276	A	840	ARG	1	0.899	0.960	35.834	0.001	0.001	0.000	0.000	0.000	0.000
277	A	841	THR	0	0.035	0.011	39.458	0.002	0.002	0.000	0.000	0.000	0.000
278	A	842	ARG	1	1.002	1.020	31.414	-0.073	-0.073	0.000	0.000	0.000	0.000
279	A	843	GLY	0	0.075	0.020	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	844	SER	0	-0.093	-0.060	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	845	GLU	-1	-0.929	-0.963	38.587	0.059	0.059	0.000	0.000	0.000	0.000
282	A	846	ILE	0	0.005	0.020	41.324	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	847	SER	0	0.005	-0.004	43.661	0.004	0.004	0.000	0.000	0.000	0.000
284	A	848	ARG	1	0.920	0.968	42.356	-0.061	-0.061	0.000	0.000	0.000	0.000
285	A	849	VAL	0	0.022	0.019	46.293	0.000	0.000	0.000	0.000	0.000	0.000
286	A	850	GLY	0	0.109	0.060	48.504	0.001	0.001	0.000	0.000	0.000	0.000
287	A	851	ARG	1	0.887	0.925	49.495	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	852	ASN	0	-0.006	-0.007	51.092	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	853	THR	0	0.032	0.017	53.100	0.001	0.001	0.000	0.000	0.000	0.000
290	A	854	GLN	0	0.091	0.067	54.658	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	855	GLY	0	-0.031	0.016	51.871	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	856	VAL	0	-0.014	-0.018	50.325	0.000	0.000	0.000	0.000	0.000	0.000
293	A	857	THR	0	0.015	-0.004	51.258	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	858	LEU	0	-0.083	-0.045	44.837	0.003	0.003	0.000	0.000	0.000	0.000
295	A	859	ILE	0	0.056	0.052	47.731	0.001	0.001	0.000	0.000	0.000	0.000
296	A	860	ARG	1	0.915	0.956	49.835	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	861	LEU	0	0.023	0.041	51.538	0.000	0.000	0.000	0.000	0.000	0.000
298	A	862	SER	0	-0.022	-0.030	54.607	0.001	0.001	0.000	0.000	0.000	0.000
299	A	863	LYS	1	0.932	0.937	57.524	0.000	0.000	0.000	0.000	0.000	0.000
300	A	864	GLY	0	-0.022	-0.012	59.263	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	865	GLU	-1	-0.737	-0.803	52.257	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	866	LYS	1	0.907	0.942	53.778	0.009	0.009	0.000	0.000	0.000	0.000
303	A	867	LEU	0	-0.044	-0.028	46.597	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	868	GLN	0	-0.025	0.001	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	869	ALA	0	0.006	-0.010	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	870	VAL	0	-0.002	0.001	41.680	0.003	0.003	0.000	0.000	0.000	0.000
307	A	871	GLU	-1	-0.901	-0.941	37.697	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	872	ARG	1	0.822	0.877	31.402	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	873	LEU	0	0.019	0.001	29.989	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	874	ASP	-1	-0.815	-0.871	27.492	0.072	0.072	0.000	0.000	0.000	0.000
311	A	875	ALA	0	-0.006	-0.011	26.950	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	876	SER	0	-0.112	-0.078	25.223	0.012	0.012	0.000	0.000	0.000	0.000
313	A	877	LEU	0	0.004	0.008	20.122	0.019	0.019	0.000	0.000	0.000	0.000

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