FMO DATABASE

FMODB ID: J3YQ9

Calculation Name: 2A2F-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A2F

Chain ID: X

ChEMBL ID:

UniProt ID: Q9VDE6

Base Structure: X-ray

Registration Date: 2023-03-13

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4427399.816714
FMO2-HF: Nuclear repulsion	4298923.723518
FMO2-HF: Total energy	-128476.093196
FMO2-MP2: Total energy	-128845.262161

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(X:3:ASN)

Summations of interaction energy for fragment #1(X:3: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.
-21.203	-16.494	10.515	-5.744	-9.481	0.032

Interaction energy analysis for fragmet #1(X:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.005

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	X	5	LEU	0	0.021	0.007	2.539	-4.972	-2.104	1.884	-1.748	-3.003	0.018
4	X	6	TRP	0	-0.002	0.009	1.981	-7.922	-7.969	8.572	-3.299	-5.227	0.016
5	X	7	GLU	-1	-0.824	-0.937	3.115	-6.997	-5.109	0.059	-0.697	-1.251	-0.002
6	X	8	LEU	0	-0.059	-0.016	5.625	-0.237	-0.237	0.000	0.000	0.000	0.000
7	X	9	LEU	0	-0.001	-0.002	5.729	-0.710	-0.710	0.000	0.000	0.000	0.000
8	X	10	HIS	0	-0.001	-0.005	6.001	-0.125	-0.125	0.000	0.000	0.000	0.000
9	X	11	ASN	0	0.037	0.024	9.365	-0.347	-0.347	0.000	0.000	0.000	0.000
10	X	12	MET	0	-0.035	-0.010	11.070	-0.080	-0.080	0.000	0.000	0.000	0.000
11	X	13	ARG	1	0.880	0.959	11.608	-0.241	-0.241	0.000	0.000	0.000	0.000
12	X	14	ASP	-1	-0.876	-0.953	13.515	-0.013	-0.013	0.000	0.000	0.000	0.000
13	X	15	HIS	0	0.013	0.008	15.438	-0.069	-0.069	0.000	0.000	0.000	0.000
14	X	16	TYR	0	0.026	0.007	17.067	-0.063	-0.063	0.000	0.000	0.000	0.000
15	X	17	ASN	0	-0.004	-0.024	18.198	-0.062	-0.062	0.000	0.000	0.000	0.000
16	X	18	GLU	-1	-0.851	-0.910	19.633	0.105	0.105	0.000	0.000	0.000	0.000
17	X	19	VAL	0	-0.035	-0.018	21.430	-0.020	-0.020	0.000	0.000	0.000	0.000
18	X	20	LEU	0	-0.024	-0.006	22.090	-0.019	-0.019	0.000	0.000	0.000	0.000
19	X	21	LEU	0	-0.018	0.002	23.579	-0.022	-0.022	0.000	0.000	0.000	0.000
20	X	22	GLN	0	-0.056	-0.058	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
21	X	23	ARG	1	0.909	0.985	27.274	-0.145	-0.145	0.000	0.000	0.000	0.000
22	X	24	TRP	0	-0.038	-0.042	26.411	-0.009	-0.009	0.000	0.000	0.000	0.000
23	X	25	VAL	0	0.047	-0.001	29.630	-0.010	-0.010	0.000	0.000	0.000	0.000
24	X	26	HIS	0	-0.054	-0.006	31.588	-0.002	-0.002	0.000	0.000	0.000	0.000
25	X	27	VAL	0	0.030	0.011	32.968	-0.004	-0.004	0.000	0.000	0.000	0.000
26	X	28	PHE	0	-0.001	-0.011	33.599	-0.009	-0.009	0.000	0.000	0.000	0.000
27	X	29	ARG	1	0.915	0.966	36.010	-0.067	-0.067	0.000	0.000	0.000	0.000
28	X	30	GLU	-1	-0.913	-0.959	37.629	0.092	0.092	0.000	0.000	0.000	0.000
29	X	31	ILE	0	0.018	0.033	38.689	-0.004	-0.004	0.000	0.000	0.000	0.000
30	X	32	LEU	0	-0.056	-0.017	40.577	-0.006	-0.006	0.000	0.000	0.000	0.000
31	X	33	ASP	-1	-0.902	-0.964	42.017	0.059	0.059	0.000	0.000	0.000	0.000
32	X	34	LYS	1	0.900	0.930	42.649	-0.081	-0.081	0.000	0.000	0.000	0.000
33	X	35	GLU	-1	-0.912	-0.956	44.802	0.049	0.049	0.000	0.000	0.000	0.000
34	X	36	GLN	0	-0.060	-0.014	45.567	-0.006	-0.006	0.000	0.000	0.000	0.000
35	X	37	PHE	0	-0.063	-0.042	38.182	-0.005	-0.005	0.000	0.000	0.000	0.000
36	X	38	LEU	0	0.009	0.016	44.288	-0.005	-0.005	0.000	0.000	0.000	0.000
37	X	39	PRO	0	-0.042	-0.022	46.726	0.003	0.003	0.000	0.000	0.000	0.000
38	X	40	MET	0	-0.004	0.026	44.373	0.003	0.003	0.000	0.000	0.000	0.000
39	X	41	VAL	0	0.016	-0.034	48.349	-0.003	-0.003	0.000	0.000	0.000	0.000
40	X	42	VAL	0	0.013	0.012	51.146	0.002	0.002	0.000	0.000	0.000	0.000
41	X	43	GLN	0	-0.210	-0.093	53.795	-0.002	-0.002	0.000	0.000	0.000	0.000
42	X	44	ASN	0	0.072	0.023	55.517	0.001	0.001	0.000	0.000	0.000	0.000
43	X	45	THR	0	0.120	0.047	54.535	0.001	0.001	0.000	0.000	0.000	0.000
44	X	46	GLU	-1	-0.952	-0.964	53.088	0.045	0.045	0.000	0.000	0.000	0.000
45	X	47	GLU	-1	-0.984	-0.990	50.666	0.044	0.044	0.000	0.000	0.000	0.000
46	X	48	TYR	0	-0.002	-0.021	49.650	0.001	0.001	0.000	0.000	0.000	0.000
47	X	49	GLU	-1	-0.868	-0.953	49.381	0.035	0.035	0.000	0.000	0.000	0.000
48	X	50	CYS	0	-0.008	0.014	46.035	0.004	0.004	0.000	0.000	0.000	0.000
49	X	51	ILE	0	-0.105	-0.039	44.849	0.004	0.004	0.000	0.000	0.000	0.000
50	X	52	ILE	0	-0.040	-0.023	44.448	0.001	0.001	0.000	0.000	0.000	0.000
51	X	53	GLU	-1	-0.938	-0.963	44.357	0.052	0.052	0.000	0.000	0.000	0.000
52	X	54	ARG	1	0.845	0.942	38.119	-0.078	-0.078	0.000	0.000	0.000	0.000
53	X	55	PHE	0	-0.066	-0.054	38.228	0.003	0.003	0.000	0.000	0.000	0.000
54	X	56	PRO	0	0.018	0.028	39.513	-0.003	-0.003	0.000	0.000	0.000	0.000
55	X	57	PHE	0	0.015	-0.008	42.579	-0.004	-0.004	0.000	0.000	0.000	0.000
56	X	58	HIS	0	-0.018	-0.019	45.105	0.001	0.001	0.000	0.000	0.000	0.000
57	X	59	SER	0	0.010	-0.001	48.011	-0.001	-0.001	0.000	0.000	0.000	0.000
58	X	60	GLU	-1	-0.930	-0.950	51.174	0.006	0.006	0.000	0.000	0.000	0.000
59	X	61	GLN	0	-0.031	-0.032	54.406	0.001	0.001	0.000	0.000	0.000	0.000
60	X	62	LEU	0	0.012	0.014	57.628	0.001	0.001	0.000	0.000	0.000	0.000
61	X	63	GLU	-1	-0.845	-0.797	58.181	0.015	0.015	0.000	0.000	0.000	0.000
62	X	64	ASN	0	0.135	-0.034	59.037	0.002	0.002	0.000	0.000	0.000	0.000
63	X	65	ALA	0	-0.070	-0.051	60.529	0.000	0.000	0.000	0.000	0.000	0.000
64	X	66	PRO	0	0.016	0.021	59.200	0.000	0.000	0.000	0.000	0.000	0.000
65	X	67	PHE	0	0.032	-0.002	56.820	0.002	0.002	0.000	0.000	0.000	0.000
66	X	68	PRO	0	-0.012	-0.018	54.062	-0.001	-0.001	0.000	0.000	0.000	0.000
67	X	69	LYS	1	0.921	0.948	52.363	-0.015	-0.015	0.000	0.000	0.000	0.000
68	X	70	LYS	1	0.847	0.970	51.742	-0.023	-0.023	0.000	0.000	0.000	0.000
69	X	71	PHE	0	0.001	0.017	47.266	-0.002	-0.002	0.000	0.000	0.000	0.000
70	X	72	PRO	0	-0.055	-0.023	46.288	-0.001	-0.001	0.000	0.000	0.000	0.000
71	X	73	PHE	0	0.032	0.003	42.610	-0.002	-0.002	0.000	0.000	0.000	0.000
72	X	74	SER	0	0.004	-0.001	41.573	0.004	0.004	0.000	0.000	0.000	0.000
73	X	75	ARG	1	1.007	0.975	41.680	-0.053	-0.053	0.000	0.000	0.000	0.000
74	X	76	MET	0	-0.014	-0.009	36.414	0.005	0.005	0.000	0.000	0.000	0.000
75	X	77	VAL	0	0.007	0.007	37.389	0.005	0.005	0.000	0.000	0.000	0.000
76	X	78	PRO	0	-0.002	0.008	37.775	0.003	0.003	0.000	0.000	0.000	0.000
77	X	79	GLU	-1	-0.931	-0.965	36.614	0.086	0.086	0.000	0.000	0.000	0.000
78	X	80	VAL	0	-0.009	-0.014	32.165	0.009	0.009	0.000	0.000	0.000	0.000
79	X	81	TYR	0	-0.003	-0.001	33.009	0.009	0.009	0.000	0.000	0.000	0.000
80	X	82	HIS	0	-0.001	-0.007	33.925	0.000	0.000	0.000	0.000	0.000	0.000
81	X	83	GLN	0	-0.002	0.002	29.210	0.005	0.005	0.000	0.000	0.000	0.000
82	X	84	ALA	0	0.009	-0.006	29.152	0.014	0.014	0.000	0.000	0.000	0.000
83	X	85	LYS	1	0.927	0.974	29.190	-0.073	-0.073	0.000	0.000	0.000	0.000
84	X	86	GLU	-1	-0.903	-0.959	30.373	0.146	0.146	0.000	0.000	0.000	0.000
85	X	87	PHE	0	-0.043	0.009	21.455	0.016	0.016	0.000	0.000	0.000	0.000
86	X	88	MET	0	0.009	-0.001	25.634	0.020	0.020	0.000	0.000	0.000	0.000
87	X	89	TYR	0	0.065	0.032	26.609	0.012	0.012	0.000	0.000	0.000	0.000
88	X	90	ALA	0	-0.023	-0.005	24.814	0.011	0.011	0.000	0.000	0.000	0.000
89	X	91	CYS	0	-0.044	-0.030	22.218	0.030	0.030	0.000	0.000	0.000	0.000
90	X	92	MET	0	-0.003	0.018	22.751	0.012	0.012	0.000	0.000	0.000	0.000
91	X	93	LYS	1	0.950	0.983	24.999	-0.170	-0.170	0.000	0.000	0.000	0.000
92	X	94	PHE	0	0.010	0.002	17.006	0.024	0.024	0.000	0.000	0.000	0.000
93	X	95	ALA	0	-0.005	-0.016	20.501	0.028	0.028	0.000	0.000	0.000	0.000
94	X	96	GLU	-1	-0.916	-0.979	21.555	0.163	0.163	0.000	0.000	0.000	0.000
95	X	97	GLU	-1	-0.960	-0.963	22.508	0.329	0.329	0.000	0.000	0.000	0.000
96	X	98	LEU	0	-0.134	-0.045	16.669	0.027	0.027	0.000	0.000	0.000	0.000
97	X	99	THR	0	-0.105	-0.064	20.229	-0.017	-0.017	0.000	0.000	0.000	0.000
98	X	100	LEU	0	-0.021	0.011	18.559	-0.020	-0.020	0.000	0.000	0.000	0.000
99	X	101	SER	0	0.000	-0.002	22.680	-0.014	-0.014	0.000	0.000	0.000	0.000
100	X	102	PRO	0	0.103	0.024	25.358	0.005	0.005	0.000	0.000	0.000	0.000
101	X	103	ASN	0	0.002	-0.003	26.972	0.006	0.006	0.000	0.000	0.000	0.000
102	X	104	GLU	-1	-0.902	-0.947	21.760	0.070	0.070	0.000	0.000	0.000	0.000
103	X	105	VAL	0	0.017	0.021	22.271	0.016	0.016	0.000	0.000	0.000	0.000
104	X	106	ALA	0	0.042	0.014	24.065	0.005	0.005	0.000	0.000	0.000	0.000
105	X	107	ALA	0	-0.083	-0.040	22.822	-0.012	-0.012	0.000	0.000	0.000	0.000
106	X	108	MET	0	-0.011	-0.006	16.416	0.004	0.004	0.000	0.000	0.000	0.000
107	X	109	VAL	0	0.018	0.014	20.861	-0.004	-0.004	0.000	0.000	0.000	0.000
108	X	110	ARG	1	0.909	0.954	23.068	-0.018	-0.018	0.000	0.000	0.000	0.000
109	X	111	LYS	1	0.916	0.956	20.093	0.061	0.061	0.000	0.000	0.000	0.000
110	X	112	ALA	0	0.007	-0.002	18.136	-0.011	-0.011	0.000	0.000	0.000	0.000
111	X	113	ALA	0	0.049	0.001	19.591	0.009	0.009	0.000	0.000	0.000	0.000
112	X	114	ASN	0	0.065	0.013	22.797	0.012	0.012	0.000	0.000	0.000	0.000
113	X	115	LEU	0	-0.028	0.026	16.988	-0.026	-0.026	0.000	0.000	0.000	0.000
114	X	116	LEU	0	0.004	-0.001	18.096	-0.012	-0.012	0.000	0.000	0.000	0.000
115	X	117	LEU	0	0.019	0.029	21.077	-0.005	-0.005	0.000	0.000	0.000	0.000
116	X	118	THR	0	-0.018	-0.025	23.839	-0.007	-0.007	0.000	0.000	0.000	0.000
117	X	119	ARG	1	0.878	0.951	16.480	-0.041	-0.041	0.000	0.000	0.000	0.000
118	X	120	SER	0	0.015	-0.010	22.833	-0.007	-0.007	0.000	0.000	0.000	0.000
119	X	121	PHE	0	0.060	0.028	24.128	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	122	SER	0	0.010	0.006	25.471	-0.006	-0.006	0.000	0.000	0.000	0.000
121	X	123	GLY	0	-0.006	-0.013	25.265	-0.006	-0.006	0.000	0.000	0.000	0.000
122	X	124	CYS	0	0.001	0.011	26.148	0.004	0.004	0.000	0.000	0.000	0.000
123	X	125	LEU	0	0.004	0.008	29.144	-0.003	-0.003	0.000	0.000	0.000	0.000
124	X	126	SER	0	-0.045	-0.009	28.344	-0.003	-0.003	0.000	0.000	0.000	0.000
125	X	127	VAL	0	-0.036	-0.027	28.222	-0.002	-0.002	0.000	0.000	0.000	0.000
126	X	128	VAL	0	0.014	-0.006	30.950	0.001	0.001	0.000	0.000	0.000	0.000
127	X	129	PHE	0	0.011	0.001	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
128	X	130	ARG	1	0.935	0.981	27.277	-0.004	-0.004	0.000	0.000	0.000	0.000
129	X	131	GLN	0	-0.032	-0.007	34.831	0.001	0.001	0.000	0.000	0.000	0.000
130	X	132	PRO	0	0.036	0.022	37.585	-0.003	-0.003	0.000	0.000	0.000	0.000
131	X	133	SER	0	-0.022	-0.026	40.742	0.000	0.000	0.000	0.000	0.000	0.000
132	X	134	ILE	0	-0.015	0.019	38.526	0.000	0.000	0.000	0.000	0.000	0.000
133	X	135	THR	0	0.034	0.014	41.842	-0.006	-0.006	0.000	0.000	0.000	0.000
134	X	136	LEU	0	0.059	0.010	43.998	0.000	0.000	0.000	0.000	0.000	0.000
135	X	137	THR	0	0.021	-0.002	45.275	-0.002	-0.002	0.000	0.000	0.000	0.000
136	X	138	GLN	0	0.084	0.046	42.972	-0.002	-0.002	0.000	0.000	0.000	0.000
137	X	139	LEU	0	0.016	0.015	39.574	0.001	0.001	0.000	0.000	0.000	0.000
138	X	140	ILE	0	0.011	0.003	41.153	-0.002	-0.002	0.000	0.000	0.000	0.000
139	X	141	GLN	0	-0.061	-0.034	43.077	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	142	ILE	0	0.042	0.017	36.968	0.001	0.001	0.000	0.000	0.000	0.000
141	X	143	ILE	0	-0.029	-0.008	38.221	-0.001	-0.001	0.000	0.000	0.000	0.000
142	X	144	ILE	0	0.001	0.003	39.413	-0.002	-0.002	0.000	0.000	0.000	0.000
143	X	145	ASP	-1	-0.770	-0.870	39.126	0.027	0.027	0.000	0.000	0.000	0.000
144	X	146	THR	0	-0.062	-0.051	35.050	0.001	0.001	0.000	0.000	0.000	0.000
145	X	147	GLN	0	0.008	0.009	36.550	0.000	0.000	0.000	0.000	0.000	0.000
146	X	148	TYR	0	-0.029	-0.025	39.037	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	149	LEU	0	0.000	0.011	34.440	0.002	0.002	0.000	0.000	0.000	0.000
148	X	150	GLU	-1	-0.913	-0.964	34.453	-0.020	-0.020	0.000	0.000	0.000	0.000
149	X	151	LYS	1	0.879	0.941	35.929	0.002	0.002	0.000	0.000	0.000	0.000
150	X	152	ALA	0	0.020	0.023	36.932	0.000	0.000	0.000	0.000	0.000	0.000
151	X	153	GLY	0	0.005	0.001	33.672	0.005	0.005	0.000	0.000	0.000	0.000
152	X	154	PRO	0	-0.008	-0.020	33.734	0.004	0.004	0.000	0.000	0.000	0.000
153	X	155	PHE	0	0.074	0.041	35.518	0.003	0.003	0.000	0.000	0.000	0.000
154	X	156	LEU	0	-0.021	-0.004	31.278	0.008	0.008	0.000	0.000	0.000	0.000
155	X	157	ASP	-1	-0.851	-0.927	30.564	0.018	0.018	0.000	0.000	0.000	0.000
156	X	158	GLU	-1	-0.942	-0.974	32.438	0.022	0.022	0.000	0.000	0.000	0.000
157	X	159	PHE	0	-0.018	0.005	30.895	0.005	0.005	0.000	0.000	0.000	0.000
158	X	160	VAL	0	0.032	0.012	27.762	0.008	0.008	0.000	0.000	0.000	0.000
159	X	161	CYS	0	-0.052	0.015	30.815	0.001	0.001	0.000	0.000	0.000	0.000
160	X	162	HIS	0	0.045	0.023	32.909	0.002	0.002	0.000	0.000	0.000	0.000
161	X	163	MET	0	-0.085	-0.022	29.259	0.003	0.003	0.000	0.000	0.000	0.000
162	X	164	THR	0	-0.028	-0.064	27.806	0.001	0.001	0.000	0.000	0.000	0.000
163	X	165	ASN	0	-0.042	-0.017	30.903	-0.007	-0.007	0.000	0.000	0.000	0.000
164	X	166	THR	0	-0.062	-0.040	30.225	-0.009	-0.009	0.000	0.000	0.000	0.000
165	X	167	GLU	-1	-0.934	-0.960	32.835	-0.001	-0.001	0.000	0.000	0.000	0.000
166	X	168	ARG	1	0.917	0.950	31.540	-0.004	-0.004	0.000	0.000	0.000	0.000
167	X	176	ALA	0	-0.010	-0.020	28.254	0.003	0.003	0.000	0.000	0.000	0.000
168	X	177	MET	0	-0.012	0.010	26.781	-0.001	-0.001	0.000	0.000	0.000	0.000
169	X	178	PHE	0	0.018	-0.012	28.773	0.003	0.003	0.000	0.000	0.000	0.000
170	X	179	HIS	0	0.002	0.011	31.152	-0.005	-0.005	0.000	0.000	0.000	0.000
171	X	180	VAL	0	0.018	0.020	31.512	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	181	ALA	0	0.042	0.022	31.935	-0.003	-0.003	0.000	0.000	0.000	0.000
173	X	182	ARG	1	0.937	0.990	33.814	0.069	0.069	0.000	0.000	0.000	0.000
174	X	183	GLN	0	0.014	-0.016	34.228	0.002	0.002	0.000	0.000	0.000	0.000
175	X	184	ASP	-1	-0.884	-0.953	33.081	-0.040	-0.040	0.000	0.000	0.000	0.000
176	X	185	ALA	0	0.017	0.006	35.378	0.006	0.006	0.000	0.000	0.000	0.000
177	X	186	GLU	-1	-0.895	-0.959	38.141	-0.043	-0.043	0.000	0.000	0.000	0.000
178	X	187	LYS	1	0.882	0.956	34.009	0.046	0.046	0.000	0.000	0.000	0.000
179	X	188	GLN	0	-0.021	-0.012	35.328	0.006	0.006	0.000	0.000	0.000	0.000
180	X	189	VAL	0	0.017	0.015	39.274	0.004	0.004	0.000	0.000	0.000	0.000
181	X	190	GLY	0	0.029	0.006	42.547	0.002	0.002	0.000	0.000	0.000	0.000
182	X	191	LEU	0	-0.003	-0.012	38.649	0.001	0.001	0.000	0.000	0.000	0.000
183	X	192	ARG	1	0.840	0.927	38.685	0.001	0.001	0.000	0.000	0.000	0.000
184	X	193	ILE	0	0.019	0.020	44.682	0.002	0.002	0.000	0.000	0.000	0.000
185	X	194	CYS	0	-0.055	-0.044	45.517	-0.001	-0.001	0.000	0.000	0.000	0.000
186	X	195	SER	0	0.045	0.025	45.004	0.001	0.001	0.000	0.000	0.000	0.000
187	X	196	LYS	1	0.943	0.991	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
188	X	197	ILE	0	-0.056	-0.030	50.035	0.000	0.000	0.000	0.000	0.000	0.000
189	X	198	ASP	-1	-0.850	-0.925	47.714	-0.016	-0.016	0.000	0.000	0.000	0.000
190	X	199	GLU	-1	-0.890	-0.942	49.759	0.004	0.004	0.000	0.000	0.000	0.000
191	X	200	PHE	0	-0.022	-0.007	52.791	0.001	0.001	0.000	0.000	0.000	0.000
192	X	201	PHE	0	-0.013	-0.025	54.205	0.000	0.000	0.000	0.000	0.000	0.000
193	X	202	GLU	-1	-0.965	-0.949	51.806	-0.001	-0.001	0.000	0.000	0.000	0.000
194	X	203	LEU	0	-0.069	-0.035	56.190	0.001	0.001	0.000	0.000	0.000	0.000
195	X	204	SER	0	-0.096	-0.046	58.366	0.000	0.000	0.000	0.000	0.000	0.000
196	X	205	ALA	0	0.009	-0.007	60.960	0.000	0.000	0.000	0.000	0.000	0.000
197	X	206	TYR	0	-0.058	-0.087	60.667	0.000	0.000	0.000	0.000	0.000	0.000
198	X	207	ASP	-1	-0.915	-0.940	63.564	-0.009	-0.009	0.000	0.000	0.000	0.000
199	X	208	TRP	0	-0.086	-0.047	64.175	0.001	0.001	0.000	0.000	0.000	0.000
200	X	209	LEU	0	-0.045	-0.022	68.467	-0.001	-0.001	0.000	0.000	0.000	0.000
201	X	210	LEU	0	0.075	0.041	64.820	0.000	0.000	0.000	0.000	0.000	0.000
202	X	211	VAL	0	-0.020	0.008	68.962	0.000	0.000	0.000	0.000	0.000	0.000
203	X	212	GLU	-1	-0.938	-0.961	70.828	-0.001	-0.001	0.000	0.000	0.000	0.000
204	X	213	PRO	0	-0.075	-0.087	73.530	0.001	0.001	0.000	0.000	0.000	0.000
205	X	214	PRO	0	-0.066	0.004	72.544	-0.001	-0.001	0.000	0.000	0.000	0.000
206	X	215	GLY	0	0.049	0.024	72.991	-0.001	-0.001	0.000	0.000	0.000	0.000
207	X	216	ILE	0	-0.059	-0.037	70.118	0.000	0.000	0.000	0.000	0.000	0.000
208	X	217	ALA	0	0.018	0.011	65.950	0.000	0.000	0.000	0.000	0.000	0.000
209	X	218	SER	0	0.000	-0.017	63.826	0.002	0.002	0.000	0.000	0.000	0.000
210	X	219	ALA	0	0.008	-0.009	64.259	-0.001	-0.001	0.000	0.000	0.000	0.000
211	X	220	PHE	0	0.079	0.043	58.412	0.000	0.000	0.000	0.000	0.000	0.000
212	X	221	ILE	0	0.008	0.012	59.303	0.000	0.000	0.000	0.000	0.000	0.000
213	X	222	THR	0	0.009	-0.012	60.573	-0.001	-0.001	0.000	0.000	0.000	0.000
214	X	223	ASP	-1	-0.891	-0.939	60.675	-0.001	-0.001	0.000	0.000	0.000	0.000
215	X	224	MET	0	-0.024	0.015	55.370	0.000	0.000	0.000	0.000	0.000	0.000
216	X	225	ILE	0	-0.025	-0.022	57.144	0.000	0.000	0.000	0.000	0.000	0.000
217	X	226	SER	0	-0.034	-0.010	58.963	0.000	0.000	0.000	0.000	0.000	0.000
218	X	227	TYR	0	0.008	-0.003	50.518	0.000	0.000	0.000	0.000	0.000	0.000
219	X	228	LEU	0	0.015	0.001	52.543	0.000	0.000	0.000	0.000	0.000	0.000
220	X	229	LYS	1	0.917	0.968	54.968	0.009	0.009	0.000	0.000	0.000	0.000
221	X	230	SER	0	0.012	0.006	56.734	0.000	0.000	0.000	0.000	0.000	0.000
222	X	231	THR	0	-0.038	-0.015	50.684	0.002	0.002	0.000	0.000	0.000	0.000
223	X	232	PHE	0	-0.009	-0.009	49.907	0.000	0.000	0.000	0.000	0.000	0.000
224	X	233	ASP	-1	-0.862	-0.931	52.737	-0.008	-0.008	0.000	0.000	0.000	0.000
225	X	234	SER	0	-0.135	-0.075	51.813	0.001	0.001	0.000	0.000	0.000	0.000
226	X	235	PHE	0	-0.031	-0.042	46.919	0.002	0.002	0.000	0.000	0.000	0.000
227	X	236	ALA	0	0.074	0.048	48.991	-0.002	-0.002	0.000	0.000	0.000	0.000
228	X	237	PHE	0	-0.019	-0.016	50.657	-0.002	-0.002	0.000	0.000	0.000	0.000
229	X	238	LYS	1	0.896	0.970	47.654	-0.003	-0.003	0.000	0.000	0.000	0.000
230	X	239	LEU	0	-0.030	-0.012	43.444	-0.001	-0.001	0.000	0.000	0.000	0.000
231	X	240	PRO	0	0.056	0.030	46.475	-0.002	-0.002	0.000	0.000	0.000	0.000
232	X	241	HIS	0	0.044	0.012	44.227	-0.001	-0.001	0.000	0.000	0.000	0.000
233	X	242	ILE	0	0.035	0.020	40.669	-0.002	-0.002	0.000	0.000	0.000	0.000
234	X	243	ALA	0	-0.002	0.008	44.454	0.000	0.000	0.000	0.000	0.000	0.000
235	X	244	GLN	0	0.001	-0.011	48.015	-0.003	-0.003	0.000	0.000	0.000	0.000
236	X	245	ALA	0	-0.019	0.004	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
237	X	246	ALA	0	0.016	-0.005	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
238	X	247	CYS	0	0.000	0.038	46.650	0.001	0.001	0.000	0.000	0.000	0.000
239	X	248	ARG	1	0.862	0.918	46.565	0.042	0.042	0.000	0.000	0.000	0.000
240	X	249	ARG	1	0.840	0.912	44.048	0.035	0.035	0.000	0.000	0.000	0.000
241	X	250	THR	0	-0.009	-0.032	47.303	0.001	0.001	0.000	0.000	0.000	0.000
242	X	251	PHE	0	0.018	-0.003	50.030	0.001	0.001	0.000	0.000	0.000	0.000
243	X	252	GLU	-1	-0.908	-0.915	46.236	-0.044	-0.044	0.000	0.000	0.000	0.000
244	X	253	HIS	1	0.754	0.807	48.037	0.023	0.023	0.000	0.000	0.000	0.000
245	X	254	ILE	0	0.031	0.012	49.809	0.001	0.001	0.000	0.000	0.000	0.000
246	X	255	ALA	0	-0.011	-0.004	52.915	0.001	0.001	0.000	0.000	0.000	0.000
247	X	256	GLU	-1	-0.829	-0.887	47.599	-0.034	-0.034	0.000	0.000	0.000	0.000
248	X	257	LYS	1	0.870	0.960	50.553	0.016	0.016	0.000	0.000	0.000	0.000
249	X	258	ILE	0	0.079	0.025	53.606	0.001	0.001	0.000	0.000	0.000	0.000
250	X	259	TYR	0	-0.051	-0.020	53.292	0.000	0.000	0.000	0.000	0.000	0.000
251	X	260	SER	0	-0.055	-0.059	52.570	0.000	0.000	0.000	0.000	0.000	0.000
252	X	261	ILE	0	0.015	0.032	54.939	0.001	0.001	0.000	0.000	0.000	0.000
253	X	262	MET	0	-0.033	-0.011	58.245	0.000	0.000	0.000	0.000	0.000	0.000
254	X	263	TYR	0	-0.129	-0.048	53.806	-0.001	-0.001	0.000	0.000	0.000	0.000
255	X	264	ASP	-1	-0.859	-0.912	56.704	-0.018	-0.018	0.000	0.000	0.000	0.000
256	X	265	GLU	-1	-0.907	-0.983	59.665	-0.013	-0.013	0.000	0.000	0.000	0.000
257	X	266	ASP	-1	-0.834	-0.903	62.510	-0.012	-0.012	0.000	0.000	0.000	0.000
258	X	267	VAL	0	0.044	0.016	62.192	0.000	0.000	0.000	0.000	0.000	0.000
259	X	268	LYS	1	0.727	0.848	64.513	0.013	0.013	0.000	0.000	0.000	0.000
260	X	269	GLN	0	-0.068	-0.036	66.876	0.000	0.000	0.000	0.000	0.000	0.000
261	X	270	ILE	0	0.076	0.053	67.383	0.000	0.000	0.000	0.000	0.000	0.000
262	X	271	SER	0	0.015	0.018	69.684	0.000	0.000	0.000	0.000	0.000	0.000
263	X	272	THR	0	0.039	0.004	71.853	0.001	0.001	0.000	0.000	0.000	0.000
264	X	273	GLY	0	-0.060	-0.046	72.253	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	274	ALA	0	0.088	0.046	67.431	0.000	0.000	0.000	0.000	0.000	0.000
266	X	275	LEU	0	0.093	0.068	66.786	0.000	0.000	0.000	0.000	0.000	0.000
267	X	276	THR	0	-0.076	-0.074	68.355	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	277	GLN	0	-0.023	0.002	66.596	0.001	0.001	0.000	0.000	0.000	0.000
269	X	278	ILE	0	0.058	0.039	62.725	0.000	0.000	0.000	0.000	0.000	0.000
270	X	279	ASN	0	0.032	0.023	64.582	-0.002	-0.002	0.000	0.000	0.000	0.000
271	X	280	LEU	0	-0.024	-0.022	66.633	-0.001	-0.001	0.000	0.000	0.000	0.000
272	X	281	ASP	-1	-0.687	-0.795	62.589	-0.010	-0.010	0.000	0.000	0.000	0.000
273	X	282	LEU	0	0.000	0.005	60.317	0.000	0.000	0.000	0.000	0.000	0.000
274	X	283	MET	0	-0.009	0.004	62.818	-0.001	-0.001	0.000	0.000	0.000	0.000
275	X	284	GLN	0	-0.032	-0.001	63.759	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	285	CYS	0	-0.050	-0.027	58.967	0.000	0.000	0.000	0.000	0.000	0.000
277	X	286	GLU	-1	-0.826	-0.923	60.205	-0.023	-0.023	0.000	0.000	0.000	0.000
278	X	287	PHE	0	-0.021	-0.020	62.224	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	288	PHE	0	-0.026	-0.008	56.366	0.000	0.000	0.000	0.000	0.000	0.000
280	X	289	ALA	0	0.010	0.005	58.215	0.000	0.000	0.000	0.000	0.000	0.000
281	X	290	ALA	0	-0.068	-0.023	59.175	-0.001	-0.001	0.000	0.000	0.000	0.000
282	X	291	SER	0	-0.051	-0.048	60.920	0.001	0.001	0.000	0.000	0.000	0.000
283	X	292	GLU	-1	-0.914	-0.968	58.455	-0.020	-0.020	0.000	0.000	0.000	0.000
284	X	293	PRO	0	-0.022	0.000	55.560	0.001	0.001	0.000	0.000	0.000	0.000
285	X	294	VAL	0	0.030	0.010	51.930	0.001	0.001	0.000	0.000	0.000	0.000
286	X	295	PRO	0	-0.025	-0.010	54.025	-0.002	-0.002	0.000	0.000	0.000	0.000
287	X	296	GLY	0	-0.002	-0.012	53.118	-0.001	-0.001	0.000	0.000	0.000	0.000
288	X	297	LEU	0	0.017	0.014	51.183	-0.002	-0.002	0.000	0.000	0.000	0.000
289	X	298	LYS	1	0.869	0.955	53.961	0.021	0.021	0.000	0.000	0.000	0.000
290	X	299	GLU	-1	-0.887	-0.948	57.548	-0.030	-0.030	0.000	0.000	0.000	0.000
291	X	300	GLY	0	-0.010	-0.007	57.687	-0.002	-0.002	0.000	0.000	0.000	0.000
292	X	301	GLU	-1	-0.849	-0.903	50.990	-0.041	-0.041	0.000	0.000	0.000	0.000
293	X	302	LEU	0	-0.033	-0.049	53.043	-0.001	-0.001	0.000	0.000	0.000	0.000
294	X	303	SER	0	0.082	0.029	55.596	0.000	0.000	0.000	0.000	0.000	0.000
295	X	304	LYS	1	0.887	0.973	51.198	0.042	0.042	0.000	0.000	0.000	0.000
296	X	305	TYR	0	-0.038	-0.014	49.284	-0.002	-0.002	0.000	0.000	0.000	0.000
297	X	306	PHE	0	0.038	0.007	54.986	0.000	0.000	0.000	0.000	0.000	0.000
298	X	307	LEU	0	0.000	0.024	58.235	0.001	0.001	0.000	0.000	0.000	0.000
299	X	308	ARG	1	0.985	0.996	51.172	0.037	0.037	0.000	0.000	0.000	0.000
300	X	309	ASN	0	0.001	-0.016	56.383	-0.001	-0.001	0.000	0.000	0.000	0.000
301	X	310	ARG	1	0.815	0.913	59.639	0.021	0.021	0.000	0.000	0.000	0.000
302	X	311	GLN	0	-0.030	-0.021	60.850	0.000	0.000	0.000	0.000	0.000	0.000
303	X	312	LEU	0	0.034	0.013	59.389	0.000	0.000	0.000	0.000	0.000	0.000
304	X	313	LEU	0	0.049	0.018	62.796	0.001	0.001	0.000	0.000	0.000	0.000
305	X	314	ASP	-1	-0.863	-0.940	64.755	-0.021	-0.021	0.000	0.000	0.000	0.000
306	X	315	LEU	0	-0.109	-0.066	65.426	0.000	0.000	0.000	0.000	0.000	0.000
307	X	316	LEU	0	-0.005	0.007	63.740	0.000	0.000	0.000	0.000	0.000	0.000
308	X	317	ILE	0	-0.039	-0.020	67.468	0.001	0.001	0.000	0.000	0.000	0.000
309	X	318	LEU	0	-0.122	-0.031	70.432	0.001	0.001	0.000	0.000	0.000	0.000
310	X	319	GLU	-1	-0.982	-0.992	68.910	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:ASN)