FMO DATABASE

FMODB ID: VQGJ1

Calculation Name: 2O6X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q24940

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4767853.095234
FMO2-HF: Nuclear repulsion	4642282.090777
FMO2-HF: Total energy	-125571.004456
FMO2-MP2: Total energy	-125930.287775

3D Structure Molmil

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:8:ASN)

Summations of interaction energy for fragment #1(A:8:ASN)

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.
-35.496	-32.544	17.604	-9.3	-11.257	-0.084

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.034

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	10	ASP	-1	-0.946	-0.965	3.853	0.225	1.660	-0.004	-0.522	-0.910	0.002
4	A	11	LEU	0	0.005	0.005	2.897	-2.657	-1.285	0.234	-0.436	-1.171	0.001
5	A	12	TRP	0	0.017	0.009	3.849	-0.775	-0.284	0.001	-0.231	-0.260	0.000
6	A	13	HIS	0	-0.042	-0.035	5.142	0.243	0.355	-0.001	-0.004	-0.106	0.000
7	A	14	GLN	0	0.017	0.015	7.680	0.088	0.088	0.000	0.000	0.000	0.000
8	A	15	TRP	0	-0.025	-0.025	7.531	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.877	0.942	9.056	1.248	1.248	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.921	0.973	10.038	-0.434	-0.434	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.057	-0.014	12.489	0.064	0.064	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.019	-0.034	12.208	0.022	0.022	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.014	0.008	15.223	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.825	0.941	12.911	0.817	0.817	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.938	-0.972	14.444	-0.320	-0.320	0.000	0.000	0.000	0.000
16	A	23	TYR	0	-0.085	-0.101	11.252	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	24	ASN	0	0.053	0.035	16.234	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.016	-0.012	16.633	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.055	-0.027	17.050	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.869	-0.933	16.255	-0.921	-0.921	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.831	-0.917	10.769	-1.840	-1.840	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.024	0.002	8.301	0.029	0.029	0.000	0.000	0.000	0.000
23	A	30	HIS	0	-0.016	-0.014	10.903	-0.524	-0.524	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.800	0.884	11.630	1.068	1.068	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.804	0.891	2.252	6.913	7.726	0.666	-0.492	-0.987	-0.001
26	A	33	ASN	0	0.011	-0.003	6.789	-1.678	-1.678	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.023	0.001	8.086	-0.366	-0.366	0.000	0.000	0.000	0.000
28	A	35	TRP	0	0.029	0.010	2.077	-0.432	0.064	1.698	-0.738	-1.457	-0.001
29	A	36	GLU	-1	-0.781	-0.876	1.779	-38.554	-41.088	14.956	-6.673	-5.750	-0.086
30	A	37	LYS	1	0.923	0.978	4.585	2.212	2.282	-0.001	-0.001	-0.067	0.000
31	A	38	ASN	0	-0.048	-0.053	7.641	0.555	0.555	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.020	0.011	3.216	0.496	1.021	0.056	-0.170	-0.411	0.001
33	A	40	LYS	1	0.900	0.967	5.621	3.365	3.365	0.000	0.000	0.000	0.000
34	A	41	HIS	0	-0.002	-0.003	6.186	0.797	0.797	0.000	0.000	0.000	0.000
35	A	42	ILE	0	-0.002	-0.007	8.190	0.467	0.467	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.052	-0.029	4.046	-1.885	-1.713	-0.001	-0.033	-0.138	0.000
37	A	44	GLU	-1	-0.916	-0.971	8.416	-1.148	-1.148	0.000	0.000	0.000	0.000
38	A	45	HIS	0	-0.076	-0.037	10.965	0.147	0.147	0.000	0.000	0.000	0.000
39	A	46	ASN	0	0.022	-0.020	11.667	0.007	0.007	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.022	0.022	11.222	0.099	0.099	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.934	0.964	14.357	0.450	0.450	0.000	0.000	0.000	0.000
42	A	49	HIS	0	0.005	-0.002	16.646	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.943	-0.952	16.724	0.462	0.462	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.094	-0.043	18.760	0.011	0.011	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.017	0.004	21.054	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.069	-0.043	19.857	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.022	-0.005	18.113	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.002	-0.010	21.515	0.030	0.030	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.084	-0.069	18.046	0.056	0.056	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.048	0.042	15.439	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.039	0.018	12.697	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.034	-0.033	11.823	0.203	0.203	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.011	0.003	7.550	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	61	ASN	0	0.008	0.002	11.434	0.100	0.100	0.000	0.000	0.000	0.000
55	A	62	GLN	0	0.092	0.041	12.846	-0.164	-0.164	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.005	-0.012	14.964	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.021	-0.001	8.544	0.032	0.032	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.756	-0.833	10.350	-1.795	-1.795	0.000	0.000	0.000	0.000
59	A	66	MET	0	0.012	0.038	11.510	0.089	0.089	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.030	0.016	13.799	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.055	0.010	15.536	0.111	0.111	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.952	-0.974	18.018	-0.772	-0.772	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.786	-0.882	17.270	-0.956	-0.956	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.019	-0.011	18.573	0.073	0.073	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.965	0.969	20.539	0.561	0.561	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.041	-0.008	23.345	0.051	0.051	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.880	0.943	21.677	0.609	0.609	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.068	-0.056	22.693	0.040	0.040	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.096	-0.010	23.419	0.025	0.025	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.042	-0.027	27.375	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.918	-0.966	30.820	-0.311	-0.311	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.067	-0.027	33.131	0.010	0.010	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.026	0.038	35.512	0.012	0.012	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.918	0.938	37.847	0.190	0.190	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.034	0.014	40.859	0.006	0.006	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.021	-0.029	43.524	0.007	0.007	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.816	-0.900	40.582	-0.160	-0.160	0.000	0.000	0.000	0.000
78	A	85	ILE	0	-0.033	0.004	44.099	0.006	0.006	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.009	0.003	45.932	0.007	0.007	0.000	0.000	0.000	0.000
80	A	87	SER	0	-0.014	-0.006	46.108	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	HIS	0	0.019	-0.002	47.555	0.006	0.006	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.042	-0.023	48.459	0.003	0.003	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.046	-0.025	49.384	0.001	0.001	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.010	0.002	47.757	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.072	-0.034	46.040	0.006	0.006	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.832	-0.920	47.466	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.023	-0.002	49.613	0.004	0.004	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.053	-0.038	51.355	0.004	0.004	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.051	0.028	50.289	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.909	0.934	46.486	0.043	0.043	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.033	-0.008	48.841	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.009	0.024	44.324	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.042	0.025	43.334	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.918	-0.962	41.565	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.906	0.953	37.659	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	103	ILE	0	0.011	0.002	38.183	0.003	0.003	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.707	-0.845	34.039	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	105	TRP	0	-0.002	-0.006	37.088	0.010	0.010	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.801	0.872	29.373	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.965	-0.977	36.530	0.037	0.037	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.064	-0.030	38.883	0.003	0.003	0.000	0.000	0.000	0.000
102	A	109	GLY	0	-0.015	0.006	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.043	-0.019	40.259	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.006	-0.009	33.985	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.023	-0.015	34.740	0.008	0.008	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.860	-0.926	29.152	0.000	0.000	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.076	-0.047	25.709	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.804	0.910	28.160	0.100	0.100	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.866	-0.953	23.053	-0.271	-0.271	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.029	0.018	25.621	0.030	0.030	0.000	0.000	0.000	0.000
111	A	118	GLY	0	0.054	0.051	23.922	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	119	ASN	0	-0.005	-0.008	23.796	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	120	CYS	0	-0.034	-0.030	24.951	0.015	0.015	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.096	0.072	27.431	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.030	-0.035	28.890	0.013	0.013	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.052	0.033	29.893	0.021	0.021	0.000	0.000	0.000	0.000
117	A	124	TRP	0	0.033	0.009	30.600	0.029	0.029	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.008	0.001	33.777	0.018	0.018	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.026	0.002	30.578	0.018	0.018	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.058	-0.017	33.422	0.017	0.017	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.006	-0.025	34.796	0.014	0.014	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.018	-0.041	35.516	0.009	0.009	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.054	0.040	35.818	0.012	0.012	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.042	-0.043	36.711	0.012	0.012	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.033	-0.017	39.584	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.793	-0.896	36.615	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	134	GLY	0	0.028	0.018	40.242	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.049	-0.035	41.438	0.010	0.010	0.000	0.000	0.000	0.000
129	A	136	TYR	0	0.022	0.006	44.351	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	MET	0	-0.032	-0.004	39.047	0.008	0.008	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.937	0.993	44.781	0.042	0.042	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.074	-0.044	46.595	0.006	0.006	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.955	-0.988	48.359	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	141	ARG	1	0.874	0.962	47.783	0.017	0.017	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.009	-0.002	46.542	0.005	0.005	0.000	0.000	0.000	0.000
136	A	143	SER	0	0.033	0.011	41.518	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.054	-0.030	41.573	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	SER	0	0.033	0.005	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.064	-0.039	38.544	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.005	0.006	37.501	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	148	GLH	0	0.007	-0.032	33.435	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	GLN	0	0.011	0.001	34.354	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	150	GLN	0	0.070	0.037	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.046	-0.023	38.100	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.016	0.002	34.135	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.721	-0.834	37.426	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	154	CYS	0	-0.133	-0.050	39.908	0.011	0.011	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.031	-0.030	40.625	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.821	0.864	37.358	0.202	0.202	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.038	-0.020	43.014	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	TRP	0	-0.022	0.001	44.981	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.014	0.009	43.359	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.050	-0.013	38.854	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	161	ASN	0	0.025	0.004	35.327	0.014	0.014	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.094	0.055	35.655	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.019	0.014	30.629	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.029	0.025	32.764	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.003	-0.019	33.650	0.013	0.013	0.000	0.000	0.000	0.000
159	A	167	LEU	0	0.005	0.006	35.901	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	MET	0	0.039	0.023	36.010	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.804	-0.888	39.569	-0.122	-0.122	0.000	0.000	0.000	0.000
162	A	170	ASN	0	0.002	0.003	41.277	0.013	0.013	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.003	-0.005	40.601	0.006	0.006	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.020	-0.022	41.202	0.009	0.009	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.057	0.037	45.282	0.009	0.009	0.000	0.000	0.000	0.000
166	A	174	TYR	0	0.021	0.027	44.208	0.005	0.005	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.010	-0.009	42.984	0.006	0.006	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.838	0.934	47.396	0.095	0.095	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.077	-0.018	50.448	0.004	0.004	0.000	0.000	0.000	0.000
170	A	178	PHE	0	-0.080	-0.042	48.178	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.002	0.009	48.310	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.002	-0.014	41.136	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.785	-0.909	43.256	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	182	THR	0	0.045	0.007	41.656	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.765	-0.854	34.936	-0.109	-0.109	0.000	0.000	0.000	0.000
176	A	184	SER	0	-0.047	-0.036	38.590	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.033	-0.003	40.413	0.003	0.003	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.093	-0.048	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.035	0.034	35.788	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.045	-0.057	28.817	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	189	THR	0	-0.027	-0.024	31.942	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.035	-0.009	28.285	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.006	0.007	29.962	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.806	-0.864	32.507	-0.187	-0.187	0.000	0.000	0.000	0.000
185	A	193	GLY	0	-0.010	-0.017	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	194	GLN	0	-0.010	0.003	38.759	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.953	0.968	38.539	0.120	0.120	0.000	0.000	0.000	0.000
188	A	197	TYR	0	0.019	0.011	44.880	0.007	0.007	0.000	0.000	0.000	0.000
189	A	198	ASN	0	0.030	0.017	46.677	0.004	0.004	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.962	0.975	49.195	0.060	0.060	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.041	-0.035	51.653	0.005	0.005	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.014	0.025	46.476	0.004	0.004	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.046	-0.006	47.495	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	203	VAL	0	0.005	-0.002	46.406	0.004	0.004	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.022	-0.011	46.128	0.004	0.004	0.000	0.000	0.000	0.000
196	A	205	LYS	1	0.930	0.980	47.809	0.051	0.051	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.009	0.001	46.021	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.052	-0.038	49.163	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.008	0.001	50.415	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	PHE	0	-0.030	-0.005	45.664	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	TYR	0	0.056	0.042	45.970	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	THR	0	-0.034	-0.010	43.857	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.007	0.002	41.377	0.006	0.006	0.000	0.000	0.000	0.000
204	A	213	HIS	1	0.769	0.840	40.956	0.125	0.125	0.000	0.000	0.000	0.000
205	A	214	SER	0	-0.002	0.002	42.012	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.028	0.027	39.088	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	SER	0	-0.004	0.005	39.614	0.002	0.002	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.712	-0.893	35.245	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.039	-0.016	39.479	0.007	0.007	0.000	0.000	0.000	0.000
210	A	219	GLU	-1	-0.852	-0.923	42.635	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	220	LEU	0	0.028	0.022	36.409	0.003	0.003	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.932	0.970	40.028	0.041	0.041	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.025	-0.022	41.001	0.010	0.010	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.029	0.025	41.790	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	VAL	0	-0.001	-0.007	38.051	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	GLY	0	-0.017	-0.012	41.262	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.021	-0.005	43.120	0.007	0.007	0.000	0.000	0.000	0.000
218	A	227	GLU	-1	-0.888	-0.951	44.828	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	228	GLY	0	-0.014	0.005	42.112	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.029	-0.026	37.131	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.025	0.040	37.893	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	ALA	0	-0.001	0.013	36.305	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	232	VAL	0	-0.009	-0.009	32.613	0.003	0.003	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.032	0.012	32.381	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.016	-0.010	27.726	0.010	0.010	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.762	-0.854	27.534	-0.372	-0.372	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.034	-0.010	22.721	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.713	-0.827	21.792	-0.444	-0.444	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.031	-0.005	15.943	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.756	-0.851	16.353	-0.690	-0.690	0.000	0.000	0.000	0.000
231	A	240	PHE	0	-0.006	-0.007	17.784	0.056	0.056	0.000	0.000	0.000	0.000
232	A	241	MET	0	0.001	0.012	14.709	0.060	0.060	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.036	-0.022	12.637	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	243	TYR	0	0.012	0.014	15.215	0.073	0.073	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.777	0.898	14.391	0.047	0.047	0.000	0.000	0.000	0.000
236	A	245	SER	0	-0.035	-0.036	17.567	0.070	0.070	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.043	0.030	20.229	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	247	ILE	0	-0.018	0.002	22.821	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	248	TYR	0	0.032	0.011	20.642	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	249	GLN	0	-0.015	-0.030	23.440	0.013	0.013	0.000	0.000	0.000	0.000
241	A	250	SER	0	0.021	-0.044	23.449	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	251	GLN	0	0.007	-0.010	23.960	0.037	0.037	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.077	-0.063	24.430	0.005	0.005	0.000	0.000	0.000	0.000
244	A	253	CYS	0	-0.092	0.010	26.526	0.005	0.005	0.000	0.000	0.000	0.000
245	A	254	SER	0	0.018	0.001	27.943	0.029	0.029	0.000	0.000	0.000	0.000
246	A	255	PRO	0	0.002	-0.009	31.514	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.031	-0.034	34.079	0.009	0.009	0.000	0.000	0.000	0.000
248	A	257	ARG	1	0.813	0.916	26.768	0.377	0.377	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.054	-0.017	30.560	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	259	ASN	0	0.039	0.008	26.613	0.009	0.009	0.000	0.000	0.000	0.000
251	A	260	HIS	0	0.023	-0.003	26.954	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.019	0.002	29.503	0.014	0.014	0.000	0.000	0.000	0.000
253	A	262	VAL	0	-0.022	-0.001	27.821	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.010	0.017	31.169	0.008	0.008	0.000	0.000	0.000	0.000
255	A	264	ALA	0	0.013	0.013	32.505	0.004	0.004	0.000	0.000	0.000	0.000
256	A	265	VAL	0	0.027	-0.004	32.750	0.006	0.006	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.032	0.007	34.983	0.013	0.013	0.000	0.000	0.000	0.000
258	A	267	TYR	0	-0.092	-0.046	34.465	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.031	0.016	34.556	0.011	0.011	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.006	0.004	33.832	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	270	GLN	0	0.003	0.010	27.641	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	GLY	0	0.005	0.008	31.613	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.012	0.003	32.707	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.017	0.002	29.340	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.809	-0.893	32.353	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	275	TYR	0	-0.019	-0.032	29.942	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	276	TRP	0	-0.003	-0.013	31.137	0.016	0.016	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.033	-0.019	30.189	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.000	-0.003	28.499	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.897	0.974	28.186	0.080	0.080	0.000	0.000	0.000	0.000
271	A	280	ASN	0	0.038	0.028	23.972	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	281	SER	0	-0.010	-0.017	26.958	0.029	0.029	0.000	0.000	0.000	0.000
273	A	282	TRP	0	-0.002	0.003	21.349	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.072	0.039	21.673	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.013	-0.022	22.886	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.023	-0.017	17.260	0.051	0.051	0.000	0.000	0.000	0.000
277	A	286	TRP	0	-0.038	0.002	17.621	0.027	0.027	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.011	0.019	18.893	0.039	0.039	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.747	-0.868	20.309	0.075	0.075	0.000	0.000	0.000	0.000
280	A	289	ARG	1	0.933	0.957	22.186	-0.108	-0.108	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.062	0.033	22.945	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.065	-0.030	24.491	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	292	ILE	0	0.019	0.010	22.850	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.776	0.881	24.917	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	294	MET	0	0.012	0.025	25.836	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	295	VAL	0	0.001	-0.004	27.900	0.019	0.019	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.819	0.924	29.811	0.041	0.041	0.000	0.000	0.000	0.000
288	A	297	ASN	0	-0.062	-0.044	33.569	0.003	0.003	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.893	0.941	29.577	0.132	0.132	0.000	0.000	0.000	0.000
290	A	299	GLY	0	-0.004	0.001	33.019	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	300	ASN	0	0.030	0.023	34.789	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	301	MET	0	0.020	0.031	28.516	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	302	CYS	0	-0.014	-0.041	27.368	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	303	GLY	0	0.066	0.031	30.013	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.028	0.013	31.510	0.006	0.006	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.000	-0.006	33.878	0.008	0.008	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.026	-0.025	36.316	0.010	0.010	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.020	-0.002	36.591	0.000	0.000	0.000	0.000	0.000	0.000
299	A	308	ALA	0	-0.004	0.019	38.037	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	309	SER	0	0.017	0.008	39.136	0.006	0.006	0.000	0.000	0.000	0.000
301	A	310	LEU	0	-0.014	-0.008	40.688	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.010	0.012	42.682	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	MET	0	0.038	0.023	45.786	0.007	0.007	0.000	0.000	0.000	0.000
304	A	313	VAL	0	0.019	0.002	45.480	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.035	-0.019	48.884	0.005	0.005	0.000	0.000	0.000	0.000
306	A	315	ARG	1	0.988	0.991	50.652	0.028	0.028	0.000	0.000	0.000	0.000
307	A	316	PHE	0	-0.070	-0.055	50.767	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	317	PRO	0	-0.015	0.023	52.562	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:8:ASN)