FMO DATABASE

FMODB ID: 2LJLR

Calculation Name: 4Q20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q20

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RQQ9

Base Structure: X-ray

Registration Date: 2023-09-26

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2554618.094549
FMO2-HF: Nuclear repulsion	2467317.026494
FMO2-HF: Total energy	-87301.068056
FMO2-MP2: Total energy	-87558.190544

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:526:ALA)

Summations of interaction energy for fragment #1(A:526:ALA)

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.
-19.155	-11.396	2.21	-4.492	-5.476	-0.028

Interaction energy analysis for fragmet #1(A:526:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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	528	ALA	0	0.039	0.008	3.226	-0.994	0.470	0.017	-0.648	-0.832	0.001
4	A	529	ASP	-1	-0.851	-0.927	2.463	-12.258	-7.940	2.118	-2.963	-3.473	-0.036
5	A	530	ARG	1	0.933	0.958	3.250	-7.385	-5.523	0.076	-0.875	-1.064	0.007
6	A	531	SER	0	-0.020	-0.002	5.230	0.665	0.780	-0.001	-0.006	-0.107	0.000
7	A	532	ALA	0	0.030	0.012	7.446	0.335	0.335	0.000	0.000	0.000	0.000
8	A	533	ALA	0	0.018	0.016	7.763	0.270	0.270	0.000	0.000	0.000	0.000
9	A	534	LEU	0	-0.012	-0.008	9.438	0.230	0.230	0.000	0.000	0.000	0.000
10	A	535	ALA	0	-0.008	-0.004	11.503	0.114	0.114	0.000	0.000	0.000	0.000
11	A	536	GLU	-1	-0.908	-0.957	12.661	-0.447	-0.447	0.000	0.000	0.000	0.000
12	A	537	ALA	0	0.014	0.001	13.652	0.076	0.076	0.000	0.000	0.000	0.000
13	A	538	GLU	-1	-0.924	-0.973	15.427	-0.116	-0.116	0.000	0.000	0.000	0.000
14	A	539	ARG	1	0.879	0.953	17.219	0.364	0.364	0.000	0.000	0.000	0.000
15	A	540	LEU	0	0.038	0.015	17.572	0.034	0.034	0.000	0.000	0.000	0.000
16	A	541	LYS	1	0.939	1.005	19.937	0.144	0.144	0.000	0.000	0.000	0.000
17	A	542	ARG	1	0.909	0.923	19.071	0.266	0.266	0.000	0.000	0.000	0.000
18	A	543	ASP	-1	-0.896	-0.937	23.042	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	544	PHE	0	0.006	0.018	24.413	0.015	0.015	0.000	0.000	0.000	0.000
20	A	545	VAL	0	-0.010	-0.019	25.774	0.014	0.014	0.000	0.000	0.000	0.000
21	A	546	GLY	0	0.003	0.001	27.355	0.011	0.011	0.000	0.000	0.000	0.000
22	A	547	ASN	0	-0.018	-0.014	28.089	0.011	0.011	0.000	0.000	0.000	0.000
23	A	548	VAL	0	0.060	0.029	30.248	0.008	0.008	0.000	0.000	0.000	0.000
24	A	549	SER	0	-0.013	-0.008	31.670	0.008	0.008	0.000	0.000	0.000	0.000
25	A	550	TYR	0	-0.044	-0.020	33.346	0.006	0.006	0.000	0.000	0.000	0.000
26	A	551	GLU	-1	-0.822	-0.930	35.159	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	552	LEU	0	-0.032	-0.003	35.115	0.006	0.006	0.000	0.000	0.000	0.000
28	A	553	ARG	1	0.927	0.946	34.009	0.080	0.080	0.000	0.000	0.000	0.000
29	A	554	THR	0	0.002	0.006	38.783	0.003	0.003	0.000	0.000	0.000	0.000
30	A	555	PRO	0	-0.019	-0.009	40.856	0.003	0.003	0.000	0.000	0.000	0.000
31	A	556	LEU	0	0.034	0.015	41.831	0.003	0.003	0.000	0.000	0.000	0.000
32	A	557	THR	0	-0.013	-0.001	42.925	0.003	0.003	0.000	0.000	0.000	0.000
33	A	558	THR	0	-0.028	-0.011	45.489	0.002	0.002	0.000	0.000	0.000	0.000
34	A	559	ILE	0	-0.001	0.005	45.880	0.002	0.002	0.000	0.000	0.000	0.000
35	A	560	ILE	0	0.016	0.025	46.861	0.002	0.002	0.000	0.000	0.000	0.000
36	A	561	GLY	0	0.047	0.026	49.511	0.002	0.002	0.000	0.000	0.000	0.000
37	A	562	TYR	0	-0.032	-0.031	51.452	0.002	0.002	0.000	0.000	0.000	0.000
38	A	563	SER	0	-0.045	-0.037	51.884	0.002	0.002	0.000	0.000	0.000	0.000
39	A	564	GLU	-1	-0.879	-0.940	52.081	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	565	LEU	0	-0.112	-0.060	55.428	0.001	0.001	0.000	0.000	0.000	0.000
41	A	566	LEU	0	-0.072	-0.039	56.677	0.001	0.001	0.000	0.000	0.000	0.000
42	A	567	GLU	-1	-0.927	-0.956	56.889	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	568	ARG	1	0.876	0.959	56.389	0.027	0.027	0.000	0.000	0.000	0.000
44	A	569	ALA	0	-0.042	-0.028	62.173	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	570	ASP	-1	-0.899	-0.933	64.209	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	571	GLY	0	-0.049	-0.030	67.425	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	572	ILE	0	0.028	0.005	64.697	0.000	0.000	0.000	0.000	0.000	0.000
48	A	573	SER	0	-0.043	-0.019	65.251	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	574	GLU	-1	-0.866	-0.945	65.068	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	575	ARG	1	0.931	0.969	61.609	0.024	0.024	0.000	0.000	0.000	0.000
51	A	576	GLY	0	0.073	0.036	61.467	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	577	ARG	1	0.979	0.988	60.585	0.023	0.023	0.000	0.000	0.000	0.000
53	A	578	ASN	0	0.033	0.009	59.212	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	579	HIS	0	-0.013	-0.002	56.827	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	580	VAL	0	0.044	0.024	55.680	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	581	ALA	0	-0.046	-0.016	55.286	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	582	ALA	0	0.034	0.027	52.812	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	583	VAL	0	-0.001	0.002	51.348	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	584	ARG	1	0.827	0.893	50.589	0.034	0.034	0.000	0.000	0.000	0.000
60	A	585	ALA	0	0.040	0.018	50.458	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	586	ALA	0	-0.033	-0.013	46.978	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	587	ALA	0	0.022	-0.002	45.801	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	588	THR	0	-0.012	-0.002	45.964	0.000	0.000	0.000	0.000	0.000	0.000
64	A	589	GLN	0	-0.027	-0.023	42.676	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	590	LEU	0	-0.007	0.009	40.093	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	591	ALA	0	0.000	-0.005	41.024	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	592	ARG	1	0.938	0.972	41.761	0.047	0.047	0.000	0.000	0.000	0.000
68	A	593	SER	0	0.031	0.035	37.688	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	594	ILE	0	-0.033	-0.028	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	595	ASP	-1	-0.900	-0.950	37.132	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	596	ASP	-1	-0.826	-0.900	36.514	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	597	VAL	0	-0.061	-0.031	32.572	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	598	LEU	0	-0.031	-0.010	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	599	ASP	-1	-0.832	-0.908	34.413	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	600	MET	0	-0.035	-0.024	31.040	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	601	ALA	0	-0.007	0.003	29.680	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	602	GLN	0	0.027	0.008	30.233	0.002	0.002	0.000	0.000	0.000	0.000
78	A	603	ILE	0	-0.010	-0.009	31.808	0.002	0.002	0.000	0.000	0.000	0.000
79	A	604	ASP	-1	-0.825	-0.876	27.068	-0.114	-0.114	0.000	0.000	0.000	0.000
80	A	605	ALA	0	-0.048	-0.013	27.589	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	606	GLY	0	-0.036	-0.011	28.923	0.006	0.006	0.000	0.000	0.000	0.000
82	A	607	GLU	-1	-0.997	-1.003	31.392	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	608	MET	0	-0.062	-0.014	34.048	0.003	0.003	0.000	0.000	0.000	0.000
84	A	609	ALA	0	-0.028	-0.013	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	610	LEU	0	-0.048	-0.030	39.431	0.001	0.001	0.000	0.000	0.000	0.000
86	A	611	GLU	-1	-0.970	-0.989	42.557	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	612	ILE	0	-0.087	-0.044	44.469	0.000	0.000	0.000	0.000	0.000	0.000
88	A	613	GLU	-1	-0.914	-0.954	47.963	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	614	ASP	-1	-0.938	-0.988	51.724	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	615	ILE	0	-0.016	-0.004	50.782	0.001	0.001	0.000	0.000	0.000	0.000
91	A	616	ARG	1	0.930	0.973	54.291	0.024	0.024	0.000	0.000	0.000	0.000
92	A	617	VAL	0	0.049	0.018	53.707	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	618	SER	0	0.056	0.005	55.727	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	619	ASP	-1	-0.912	-0.954	56.487	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	620	LEU	0	0.039	0.028	50.384	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	621	LEU	0	-0.040	-0.027	53.359	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	622	LEU	0	0.000	-0.002	55.192	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	623	ASN	0	-0.040	-0.024	54.706	0.000	0.000	0.000	0.000	0.000	0.000
99	A	624	ALA	0	0.002	-0.001	51.641	0.000	0.000	0.000	0.000	0.000	0.000
100	A	625	GLN	0	-0.046	-0.022	53.229	0.000	0.000	0.000	0.000	0.000	0.000
101	A	626	GLU	-1	-0.914	-0.962	56.080	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	627	ARG	1	0.801	0.888	50.273	0.038	0.038	0.000	0.000	0.000	0.000
103	A	628	ALA	0	0.031	0.025	51.995	0.000	0.000	0.000	0.000	0.000	0.000
104	A	629	LEU	0	0.004	0.003	53.671	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	630	LYS	1	0.955	0.962	56.280	0.027	0.027	0.000	0.000	0.000	0.000
106	A	631	ASP	-1	-0.783	-0.890	51.407	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	632	ALA	0	0.006	0.016	54.170	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	633	GLN	0	-0.027	-0.013	55.844	0.000	0.000	0.000	0.000	0.000	0.000
109	A	634	LEU	0	-0.061	-0.019	53.590	0.001	0.001	0.000	0.000	0.000	0.000
110	A	635	GLY	0	0.008	0.007	54.807	0.000	0.000	0.000	0.000	0.000	0.000
111	A	636	GLY	0	-0.007	-0.002	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	637	VAL	0	-0.032	-0.007	54.429	0.000	0.000	0.000	0.000	0.000	0.000
113	A	638	THR	0	-0.045	-0.019	57.734	0.002	0.002	0.000	0.000	0.000	0.000
114	A	639	LEU	0	0.026	0.010	53.831	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	640	ALA	0	-0.038	-0.014	57.605	0.002	0.002	0.000	0.000	0.000	0.000
116	A	641	VAL	0	0.013	0.001	57.238	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	642	GLU	-1	-0.961	-0.979	58.320	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	643	CYS	0	-0.063	-0.042	57.973	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	644	GLU	-1	-0.902	-0.925	59.807	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	645	GLU	-1	-0.923	-0.975	61.499	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	646	ASP	-1	-0.970	-0.984	61.947	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	647	VAL	0	-0.006	-0.003	56.473	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	648	GLY	0	-0.010	-0.006	58.043	0.000	0.000	0.000	0.000	0.000	0.000
124	A	649	LEU	0	-0.045	-0.036	56.800	0.000	0.000	0.000	0.000	0.000	0.000
125	A	650	ILE	0	-0.002	-0.002	49.981	0.000	0.000	0.000	0.000	0.000	0.000
126	A	651	ARG	1	0.936	0.970	49.672	0.030	0.030	0.000	0.000	0.000	0.000
127	A	652	GLY	0	-0.011	-0.007	47.362	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	653	ASP	-1	-0.732	-0.852	44.671	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	654	GLY	0	0.104	0.035	46.978	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	655	LYS	1	0.942	0.983	43.076	0.033	0.033	0.000	0.000	0.000	0.000
131	A	656	ARG	1	0.914	0.956	40.374	0.041	0.041	0.000	0.000	0.000	0.000
132	A	657	LEU	0	0.046	0.025	44.320	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	658	ALA	0	-0.011	-0.001	46.669	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	659	GLN	0	0.006	-0.017	40.687	0.000	0.000	0.000	0.000	0.000	0.000
135	A	660	THR	0	-0.010	-0.002	43.230	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	661	LEU	0	0.020	-0.001	44.336	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	662	ASP	-1	-0.816	-0.883	46.516	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	663	HIS	1	0.691	0.820	40.625	0.059	0.059	0.000	0.000	0.000	0.000
139	A	664	LEU	0	-0.003	0.000	43.423	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	665	VAL	0	0.058	0.027	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	666	GLU	-1	-0.879	-0.952	46.015	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	667	ASN	0	-0.090	-0.045	42.999	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	668	ALA	0	0.031	0.027	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	669	LEU	0	-0.015	-0.007	48.535	0.000	0.000	0.000	0.000	0.000	0.000
145	A	670	ARG	1	0.938	0.982	43.124	0.064	0.064	0.000	0.000	0.000	0.000
146	A	671	GLN	0	0.020	0.010	45.180	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	672	THR	0	0.002	-0.017	48.325	0.000	0.000	0.000	0.000	0.000	0.000
148	A	673	PRO	0	-0.050	-0.004	52.175	0.000	0.000	0.000	0.000	0.000	0.000
149	A	674	PRO	0	0.027	0.010	54.480	0.001	0.001	0.000	0.000	0.000	0.000
150	A	675	GLY	0	-0.038	-0.026	57.789	0.000	0.000	0.000	0.000	0.000	0.000
151	A	676	GLY	0	-0.041	-0.007	56.778	0.000	0.000	0.000	0.000	0.000	0.000
152	A	677	ARG	1	0.949	0.948	56.857	0.040	0.040	0.000	0.000	0.000	0.000
153	A	678	VAL	0	0.024	0.012	52.076	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	679	THR	0	-0.023	-0.014	54.274	0.003	0.003	0.000	0.000	0.000	0.000
155	A	680	LEU	0	-0.012	0.007	52.645	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	681	SER	0	0.023	0.009	53.740	0.002	0.002	0.000	0.000	0.000	0.000
157	A	682	ALA	0	0.035	0.009	53.522	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	683	ARG	1	0.970	0.987	53.717	0.047	0.047	0.000	0.000	0.000	0.000
159	A	684	ARG	1	0.892	0.953	54.333	0.033	0.033	0.000	0.000	0.000	0.000
160	A	685	ALA	0	-0.021	-0.023	54.698	0.001	0.001	0.000	0.000	0.000	0.000
161	A	686	LEU	0	-0.047	-0.030	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	687	GLY	0	0.034	0.030	52.196	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	688	GLU	-1	-0.868	-0.925	48.456	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	689	VAL	0	0.003	-0.004	50.547	0.002	0.002	0.000	0.000	0.000	0.000
165	A	690	ARG	1	0.827	0.930	49.669	0.053	0.053	0.000	0.000	0.000	0.000
166	A	691	LEU	0	0.012	0.000	48.311	0.002	0.002	0.000	0.000	0.000	0.000
167	A	692	ASP	-1	-0.821	-0.925	48.968	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	693	VAL	0	-0.014	-0.013	48.476	0.003	0.003	0.000	0.000	0.000	0.000
169	A	694	SER	0	-0.006	0.006	49.407	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	695	ASP	-1	-0.835	-0.936	48.925	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	696	THR	0	-0.013	0.001	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	697	GLY	0	0.000	-0.012	51.055	0.001	0.001	0.000	0.000	0.000	0.000
173	A	698	ARG	1	0.802	0.897	43.809	0.077	0.077	0.000	0.000	0.000	0.000
174	A	699	GLY	0	0.014	0.022	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	700	VAL	0	-0.013	-0.021	41.011	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	701	PRO	0	-0.023	-0.008	40.537	0.000	0.000	0.000	0.000	0.000	0.000
177	A	702	PHE	0	0.060	0.007	38.135	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	703	HIS	0	0.016	0.006	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	704	VAL	0	-0.017	-0.018	35.703	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	705	GLN	0	-0.045	-0.026	37.074	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	706	ALA	0	-0.011	0.002	34.614	0.002	0.002	0.000	0.000	0.000	0.000
182	A	707	HIS	0	-0.051	-0.012	30.103	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	708	ILE	0	-0.007	0.003	34.058	0.001	0.001	0.000	0.000	0.000	0.000
184	A	709	PHE	0	-0.024	-0.027	35.489	0.004	0.004	0.000	0.000	0.000	0.000
185	A	710	ASP	-1	-0.874	-0.930	30.490	-0.155	-0.155	0.000	0.000	0.000	0.000
186	A	711	ARG	1	0.771	0.833	28.123	0.132	0.132	0.000	0.000	0.000	0.000
187	A	712	PHE	0	-0.075	-0.040	29.218	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	713	VAL	0	0.012	0.040	31.664	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	714	GLY	0	0.012	-0.012	33.183	0.009	0.009	0.000	0.000	0.000	0.000
190	A	715	ARG	1	0.827	0.902	34.864	0.089	0.089	0.000	0.000	0.000	0.000
191	A	716	ASP	-1	-0.795	-0.860	38.672	-0.084	-0.084	0.000	0.000	0.000	0.000
192	A	717	ARG	1	0.840	0.927	41.164	0.063	0.063	0.000	0.000	0.000	0.000
193	A	718	GLY	0	0.042	0.006	41.917	0.004	0.004	0.000	0.000	0.000	0.000
194	A	719	GLY	0	-0.025	0.000	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	720	PRO	0	-0.001	0.003	37.255	0.005	0.005	0.000	0.000	0.000	0.000
196	A	721	GLY	0	0.040	0.027	35.172	0.003	0.003	0.000	0.000	0.000	0.000
197	A	722	LEU	0	0.036	0.004	31.058	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	723	GLY	0	0.043	0.025	35.077	0.001	0.001	0.000	0.000	0.000	0.000
199	A	724	LEU	0	-0.016	-0.018	37.706	0.003	0.003	0.000	0.000	0.000	0.000
200	A	725	ALA	0	0.015	0.018	32.964	0.000	0.000	0.000	0.000	0.000	0.000
201	A	726	LEU	0	0.013	0.008	35.055	0.000	0.000	0.000	0.000	0.000	0.000
202	A	727	VAL	0	-0.025	-0.008	36.938	0.003	0.003	0.000	0.000	0.000	0.000
203	A	728	LYS	1	0.928	0.968	33.320	0.118	0.118	0.000	0.000	0.000	0.000
204	A	729	ALA	0	0.031	0.019	34.227	0.001	0.001	0.000	0.000	0.000	0.000
205	A	730	LEU	0	0.018	0.004	36.017	0.004	0.004	0.000	0.000	0.000	0.000
206	A	731	VAL	0	-0.012	0.001	39.402	0.004	0.004	0.000	0.000	0.000	0.000
207	A	732	GLU	-1	-0.938	-0.975	34.968	-0.096	-0.096	0.000	0.000	0.000	0.000
208	A	733	LEU	0	-0.036	-0.004	35.901	0.001	0.001	0.000	0.000	0.000	0.000
209	A	734	HIS	0	-0.067	-0.041	38.776	0.007	0.007	0.000	0.000	0.000	0.000
210	A	735	GLY	0	-0.023	0.002	40.700	0.003	0.003	0.000	0.000	0.000	0.000
211	A	736	GLY	0	-0.003	-0.004	41.674	0.000	0.000	0.000	0.000	0.000	0.000
212	A	737	TRP	0	-0.004	-0.005	40.106	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	738	VAL	0	-0.009	0.000	39.211	0.004	0.004	0.000	0.000	0.000	0.000
214	A	739	ALA	0	-0.027	-0.019	40.834	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	740	LEU	0	-0.014	-0.010	41.276	0.002	0.002	0.000	0.000	0.000	0.000
216	A	741	GLU	-1	-0.961	-0.969	43.720	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	742	SER	0	-0.001	-0.004	44.778	0.001	0.001	0.000	0.000	0.000	0.000
218	A	743	GLU	-1	-0.822	-0.932	46.681	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	744	PRO	0	-0.097	-0.030	45.935	0.002	0.002	0.000	0.000	0.000	0.000
220	A	745	GLY	0	0.026	0.012	48.448	0.001	0.001	0.000	0.000	0.000	0.000
221	A	746	ASN	0	-0.060	-0.025	51.361	0.005	0.005	0.000	0.000	0.000	0.000
222	A	747	GLY	0	0.026	0.034	51.039	0.001	0.001	0.000	0.000	0.000	0.000
223	A	748	SER	0	-0.035	-0.037	46.753	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	749	THR	0	0.023	0.014	47.962	0.004	0.004	0.000	0.000	0.000	0.000
225	A	750	PHE	0	-0.003	0.011	41.352	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	751	THR	0	-0.034	-0.019	45.610	0.003	0.003	0.000	0.000	0.000	0.000
227	A	752	CYS	0	-0.046	-0.012	44.727	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	753	HIS	1	0.822	0.900	44.736	0.066	0.066	0.000	0.000	0.000	0.000
229	A	754	LEU	0	0.053	0.019	44.918	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	755	PRO	0	0.043	0.029	44.982	0.002	0.002	0.000	0.000	0.000	0.000
231	A	756	GLU	-1	-0.867	-0.923	48.097	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	757	THR	0	-0.046	-0.023	48.858	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	758	GLN	0	-0.019	-0.003	50.822	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:526:ALA)