FMO DATABASE

FMODB ID: 3QZJL

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4426562.643998
FMO2-HF: Nuclear repulsion	4298083.656585
FMO2-HF: Total energy	-128478.987413
FMO2-MP2: Total energy	-128847.924735

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.
-23.484	-17.817	8.304	-5.017	-8.954	0.04

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 : 0.069 / q_NPA : 0.033

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	0.038	0.016	2.254	-7.341	-4.794	3.674	-2.418	-3.803	0.025
4	X	6	TRP	0	-0.010	0.010	2.185	-9.982	-8.111	4.608	-2.138	-4.340	0.014
5	X	7	GLU	-1	-0.819	-0.937	3.310	-5.387	-4.138	0.022	-0.461	-0.811	0.001
6	X	8	LEU	0	-0.046	0.001	5.737	-0.305	-0.305	0.000	0.000	0.000	0.000
7	X	9	LEU	0	0.003	-0.001	6.308	-0.620	-0.620	0.000	0.000	0.000	0.000
8	X	10	HIS	0	0.012	0.009	6.547	0.100	0.100	0.000	0.000	0.000	0.000
9	X	11	ASN	0	-0.025	-0.020	9.308	-0.118	-0.118	0.000	0.000	0.000	0.000
10	X	12	MET	0	-0.010	0.004	11.531	-0.051	-0.051	0.000	0.000	0.000	0.000
11	X	13	ARG	1	0.822	0.900	11.056	0.200	0.200	0.000	0.000	0.000	0.000
12	X	14	ASP	-1	-0.770	-0.867	13.541	-0.275	-0.275	0.000	0.000	0.000	0.000
13	X	15	HIS	0	0.023	0.019	15.688	-0.029	-0.029	0.000	0.000	0.000	0.000
14	X	16	TYR	0	0.019	0.002	17.304	-0.032	-0.032	0.000	0.000	0.000	0.000
15	X	17	ASN	0	-0.009	-0.017	18.428	-0.041	-0.041	0.000	0.000	0.000	0.000
16	X	18	GLU	-1	-0.834	-0.904	19.869	-0.029	-0.029	0.000	0.000	0.000	0.000
17	X	19	VAL	0	-0.023	-0.011	21.678	-0.003	-0.003	0.000	0.000	0.000	0.000
18	X	20	LEU	0	-0.022	-0.006	22.223	-0.006	-0.006	0.000	0.000	0.000	0.000
19	X	21	LEU	0	-0.028	-0.003	23.848	-0.009	-0.009	0.000	0.000	0.000	0.000
20	X	22	GLN	0	-0.061	-0.063	24.682	0.006	0.006	0.000	0.000	0.000	0.000
21	X	23	ARG	1	0.891	0.968	27.512	-0.037	-0.037	0.000	0.000	0.000	0.000
22	X	24	TRP	0	-0.047	-0.038	26.566	0.001	0.001	0.000	0.000	0.000	0.000
23	X	25	VAL	0	0.032	-0.007	29.765	-0.003	-0.003	0.000	0.000	0.000	0.000
24	X	26	HIS	0	-0.071	-0.029	31.821	0.002	0.002	0.000	0.000	0.000	0.000
25	X	27	VAL	0	0.012	-0.005	33.634	0.000	0.000	0.000	0.000	0.000	0.000
26	X	28	PHE	0	0.011	-0.004	34.038	-0.003	-0.003	0.000	0.000	0.000	0.000
27	X	29	ARG	1	0.815	0.887	36.236	-0.004	-0.004	0.000	0.000	0.000	0.000
28	X	30	GLU	-1	-0.790	-0.878	38.009	0.028	0.028	0.000	0.000	0.000	0.000
29	X	31	ILE	0	-0.003	0.013	38.834	0.000	0.000	0.000	0.000	0.000	0.000
30	X	32	LEU	0	-0.046	-0.010	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
31	X	33	ASP	-1	-0.803	-0.885	41.728	0.006	0.006	0.000	0.000	0.000	0.000
32	X	34	LYS	1	0.847	0.904	41.877	-0.024	-0.024	0.000	0.000	0.000	0.000
33	X	35	GLU	-1	-0.825	-0.882	45.022	0.002	0.002	0.000	0.000	0.000	0.000
34	X	36	GLN	0	-0.064	-0.019	45.723	-0.003	-0.003	0.000	0.000	0.000	0.000
35	X	37	PHE	0	-0.048	-0.035	38.321	-0.003	-0.003	0.000	0.000	0.000	0.000
36	X	38	LEU	0	0.015	0.025	44.498	-0.004	-0.004	0.000	0.000	0.000	0.000
37	X	39	PRO	0	-0.021	-0.012	46.933	0.001	0.001	0.000	0.000	0.000	0.000
38	X	40	MET	0	0.003	0.023	44.452	0.003	0.003	0.000	0.000	0.000	0.000
39	X	41	VAL	0	-0.034	-0.020	48.557	-0.002	-0.002	0.000	0.000	0.000	0.000
40	X	42	VAL	0	0.026	0.015	51.231	0.001	0.001	0.000	0.000	0.000	0.000
41	X	43	GLN	0	-0.088	-0.010	54.007	-0.001	-0.001	0.000	0.000	0.000	0.000
42	X	44	ASN	0	0.084	0.017	55.895	0.000	0.000	0.000	0.000	0.000	0.000
43	X	45	THR	0	0.089	0.043	54.827	0.000	0.000	0.000	0.000	0.000	0.000
44	X	46	GLU	-1	-0.965	-0.969	53.400	0.008	0.008	0.000	0.000	0.000	0.000
45	X	47	GLU	-1	-0.950	-0.973	50.934	0.006	0.006	0.000	0.000	0.000	0.000
46	X	48	TYR	0	-0.015	-0.017	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
47	X	49	GLU	-1	-0.849	-0.947	49.587	-0.004	-0.004	0.000	0.000	0.000	0.000
48	X	50	CYS	0	-0.007	0.014	46.294	0.001	0.001	0.000	0.000	0.000	0.000
49	X	51	ILE	0	-0.093	-0.038	44.999	0.001	0.001	0.000	0.000	0.000	0.000
50	X	52	ILE	0	-0.040	-0.029	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
51	X	53	GLU	-1	-0.947	-0.957	44.669	0.004	0.004	0.000	0.000	0.000	0.000
52	X	54	ARG	1	0.769	0.887	38.075	-0.014	-0.014	0.000	0.000	0.000	0.000
53	X	55	PHE	0	-0.058	-0.053	38.573	-0.002	-0.002	0.000	0.000	0.000	0.000
54	X	56	PRO	0	0.020	0.026	39.777	0.000	0.000	0.000	0.000	0.000	0.000
55	X	57	PHE	0	0.001	-0.010	42.750	-0.004	-0.004	0.000	0.000	0.000	0.000
56	X	58	HIS	0	-0.019	-0.017	45.278	0.001	0.001	0.000	0.000	0.000	0.000
57	X	59	SER	0	0.002	-0.004	48.173	0.000	0.000	0.000	0.000	0.000	0.000
58	X	60	GLU	-1	-0.886	-0.929	51.345	-0.021	-0.021	0.000	0.000	0.000	0.000
59	X	61	GLN	0	-0.060	-0.042	54.578	0.001	0.001	0.000	0.000	0.000	0.000
60	X	62	LEU	0	0.002	0.008	57.807	0.001	0.001	0.000	0.000	0.000	0.000
61	X	63	GLU	-1	-0.910	-0.925	58.369	-0.012	-0.012	0.000	0.000	0.000	0.000
62	X	64	ASN	0	0.036	-0.073	59.234	0.000	0.000	0.000	0.000	0.000	0.000
63	X	65	ALA	0	-0.005	-0.005	60.768	0.001	0.001	0.000	0.000	0.000	0.000
64	X	66	PRO	0	-0.034	0.021	59.311	0.000	0.000	0.000	0.000	0.000	0.000
65	X	67	PHE	0	0.065	0.019	56.905	0.000	0.000	0.000	0.000	0.000	0.000
66	X	68	PRO	0	-0.017	-0.023	54.174	0.000	0.000	0.000	0.000	0.000	0.000
67	X	69	LYS	1	0.945	0.953	52.532	0.013	0.013	0.000	0.000	0.000	0.000
68	X	70	LYS	1	0.823	0.940	51.942	0.009	0.009	0.000	0.000	0.000	0.000
69	X	71	PHE	0	0.005	0.024	47.448	-0.002	-0.002	0.000	0.000	0.000	0.000
70	X	72	PRO	0	-0.047	-0.027	46.460	0.000	0.000	0.000	0.000	0.000	0.000
71	X	73	PHE	0	0.022	0.003	42.767	-0.002	-0.002	0.000	0.000	0.000	0.000
72	X	74	SER	0	-0.009	-0.030	41.865	0.004	0.004	0.000	0.000	0.000	0.000
73	X	75	ARG	1	0.909	0.891	42.021	-0.004	-0.004	0.000	0.000	0.000	0.000
74	X	76	MET	0	-0.037	-0.011	36.817	0.001	0.001	0.000	0.000	0.000	0.000
75	X	77	VAL	0	0.010	0.012	37.598	0.000	0.000	0.000	0.000	0.000	0.000
76	X	78	PRO	0	0.020	0.013	37.975	0.000	0.000	0.000	0.000	0.000	0.000
77	X	79	GLU	-1	-0.858	-0.900	36.554	0.019	0.019	0.000	0.000	0.000	0.000
78	X	80	VAL	0	-0.021	-0.028	32.419	0.004	0.004	0.000	0.000	0.000	0.000
79	X	81	TYR	0	0.005	0.000	33.216	0.002	0.002	0.000	0.000	0.000	0.000
80	X	82	HIS	0	0.019	0.007	34.129	-0.003	-0.003	0.000	0.000	0.000	0.000
81	X	83	GLN	0	0.000	0.008	30.073	0.007	0.007	0.000	0.000	0.000	0.000
82	X	84	ALA	0	0.013	-0.005	29.359	0.005	0.005	0.000	0.000	0.000	0.000
83	X	85	LYS	1	0.899	0.962	29.541	-0.012	-0.012	0.000	0.000	0.000	0.000
84	X	86	GLU	-1	-0.878	-0.947	30.816	0.039	0.039	0.000	0.000	0.000	0.000
85	X	87	PHE	0	-0.011	0.004	21.617	0.008	0.008	0.000	0.000	0.000	0.000
86	X	88	MET	0	-0.004	0.001	25.970	0.008	0.008	0.000	0.000	0.000	0.000
87	X	89	TYR	0	0.039	0.013	26.978	0.006	0.006	0.000	0.000	0.000	0.000
88	X	90	ALA	0	-0.019	-0.006	25.180	0.007	0.007	0.000	0.000	0.000	0.000
89	X	91	CYS	0	-0.048	-0.032	22.575	0.016	0.016	0.000	0.000	0.000	0.000
90	X	92	MET	0	-0.008	0.011	22.993	0.002	0.002	0.000	0.000	0.000	0.000
91	X	93	LYS	1	0.836	0.913	25.058	-0.060	-0.060	0.000	0.000	0.000	0.000
92	X	94	PHE	0	0.017	0.006	17.156	0.016	0.016	0.000	0.000	0.000	0.000
93	X	95	ALA	0	-0.018	-0.023	20.470	0.014	0.014	0.000	0.000	0.000	0.000
94	X	96	GLU	-1	-0.807	-0.905	21.530	0.044	0.044	0.000	0.000	0.000	0.000
95	X	97	GLU	-1	-0.931	-0.954	22.690	0.170	0.170	0.000	0.000	0.000	0.000
96	X	98	LEU	0	-0.131	-0.046	16.655	0.022	0.022	0.000	0.000	0.000	0.000
97	X	99	THR	0	-0.100	-0.058	19.739	-0.015	-0.015	0.000	0.000	0.000	0.000
98	X	100	LEU	0	-0.023	0.010	17.990	-0.022	-0.022	0.000	0.000	0.000	0.000
99	X	101	SER	0	-0.024	-0.050	22.082	0.005	0.005	0.000	0.000	0.000	0.000
100	X	102	PRO	0	0.089	0.019	24.774	-0.005	-0.005	0.000	0.000	0.000	0.000
101	X	103	ASN	0	0.010	0.000	26.445	0.003	0.003	0.000	0.000	0.000	0.000
102	X	104	GLU	-1	-0.847	-0.887	20.860	-0.111	-0.111	0.000	0.000	0.000	0.000
103	X	105	VAL	0	-0.004	0.011	21.832	-0.005	-0.005	0.000	0.000	0.000	0.000
104	X	106	ALA	0	0.035	0.013	23.753	-0.001	-0.001	0.000	0.000	0.000	0.000
105	X	107	ALA	0	-0.070	-0.034	22.384	-0.011	-0.011	0.000	0.000	0.000	0.000
106	X	108	MET	0	-0.019	-0.009	16.378	-0.014	-0.014	0.000	0.000	0.000	0.000
107	X	109	VAL	0	0.028	0.015	20.682	-0.011	-0.011	0.000	0.000	0.000	0.000
108	X	110	ARG	1	0.880	0.935	23.174	0.083	0.083	0.000	0.000	0.000	0.000
109	X	111	LYS	1	0.919	0.959	20.242	0.237	0.237	0.000	0.000	0.000	0.000
110	X	112	ALA	0	0.002	-0.007	18.391	-0.011	-0.011	0.000	0.000	0.000	0.000
111	X	113	ALA	0	0.061	0.020	19.746	0.008	0.008	0.000	0.000	0.000	0.000
112	X	114	ASN	0	0.040	0.012	22.971	0.014	0.014	0.000	0.000	0.000	0.000
113	X	115	LEU	0	-0.026	0.036	17.151	-0.014	-0.014	0.000	0.000	0.000	0.000
114	X	116	LEU	0	0.023	0.005	17.994	-0.005	-0.005	0.000	0.000	0.000	0.000
115	X	117	LEU	0	0.015	0.038	21.266	0.006	0.006	0.000	0.000	0.000	0.000
116	X	118	THR	0	-0.017	-0.032	24.013	0.005	0.005	0.000	0.000	0.000	0.000
117	X	119	ARG	1	0.816	0.905	16.681	0.175	0.175	0.000	0.000	0.000	0.000
118	X	120	SER	0	0.012	-0.027	23.004	0.006	0.006	0.000	0.000	0.000	0.000
119	X	121	PHE	0	0.043	0.021	24.327	0.007	0.007	0.000	0.000	0.000	0.000
120	X	122	SER	0	0.003	0.009	25.680	-0.001	-0.001	0.000	0.000	0.000	0.000
121	X	123	GLY	0	0.008	-0.008	25.455	0.000	0.000	0.000	0.000	0.000	0.000
122	X	124	CYS	0	0.003	0.007	26.333	0.008	0.008	0.000	0.000	0.000	0.000
123	X	125	LEU	0	0.006	0.013	29.343	0.003	0.003	0.000	0.000	0.000	0.000
124	X	126	SER	0	0.002	0.016	28.403	0.002	0.002	0.000	0.000	0.000	0.000
125	X	127	VAL	0	-0.028	-0.024	28.247	0.002	0.002	0.000	0.000	0.000	0.000
126	X	128	VAL	0	0.004	-0.008	31.038	0.005	0.005	0.000	0.000	0.000	0.000
127	X	129	PHE	0	0.024	0.003	33.807	0.004	0.004	0.000	0.000	0.000	0.000
128	X	130	ARG	1	0.871	0.944	27.185	0.074	0.074	0.000	0.000	0.000	0.000
129	X	131	GLN	0	-0.011	0.006	34.388	0.006	0.006	0.000	0.000	0.000	0.000
130	X	132	PRO	0	0.034	0.015	37.697	-0.002	-0.002	0.000	0.000	0.000	0.000
131	X	133	SER	0	-0.016	-0.017	40.884	0.001	0.001	0.000	0.000	0.000	0.000
132	X	134	ILE	0	-0.023	0.015	38.677	0.001	0.001	0.000	0.000	0.000	0.000
133	X	135	THR	0	0.062	0.034	41.928	-0.004	-0.004	0.000	0.000	0.000	0.000
134	X	136	LEU	0	0.050	0.011	44.141	-0.002	-0.002	0.000	0.000	0.000	0.000
135	X	137	THR	0	0.025	0.002	45.447	-0.002	-0.002	0.000	0.000	0.000	0.000
136	X	138	GLN	0	0.026	0.001	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
137	X	139	LEU	0	-0.011	0.011	39.152	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	140	ILE	0	0.016	0.005	41.326	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	141	GLN	0	-0.062	-0.036	43.245	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	142	ILE	0	0.029	0.013	37.188	-0.001	-0.001	0.000	0.000	0.000	0.000
141	X	143	ILE	0	-0.023	-0.005	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
142	X	144	ILE	0	-0.003	-0.001	39.573	-0.003	-0.003	0.000	0.000	0.000	0.000
143	X	145	ASP	-1	-0.736	-0.829	39.442	-0.025	-0.025	0.000	0.000	0.000	0.000
144	X	146	THR	0	-0.044	-0.046	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
145	X	147	GLN	0	0.024	0.014	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
146	X	148	TYR	0	-0.021	-0.022	39.191	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	149	LEU	0	-0.001	0.014	34.541	0.001	0.001	0.000	0.000	0.000	0.000
148	X	150	GLU	-1	-0.917	-0.949	34.954	-0.078	-0.078	0.000	0.000	0.000	0.000
149	X	151	LYS	1	0.876	0.935	36.078	0.046	0.046	0.000	0.000	0.000	0.000
150	X	152	ALA	0	0.025	0.027	37.184	0.001	0.001	0.000	0.000	0.000	0.000
151	X	153	GLY	0	-0.003	-0.001	33.824	0.002	0.002	0.000	0.000	0.000	0.000
152	X	154	PRO	0	0.004	-0.017	33.879	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	155	PHE	0	0.059	0.028	35.657	0.000	0.000	0.000	0.000	0.000	0.000
154	X	156	LEU	0	-0.018	0.004	30.555	0.005	0.005	0.000	0.000	0.000	0.000
155	X	157	ASP	-1	-0.822	-0.905	30.652	-0.078	-0.078	0.000	0.000	0.000	0.000
156	X	158	GLU	-1	-0.811	-0.888	32.548	-0.043	-0.043	0.000	0.000	0.000	0.000
157	X	159	PHE	0	-0.015	0.006	31.266	0.004	0.004	0.000	0.000	0.000	0.000
158	X	160	VAL	0	0.026	0.009	27.748	0.006	0.006	0.000	0.000	0.000	0.000
159	X	161	CYS	0	-0.071	-0.009	30.851	-0.002	-0.002	0.000	0.000	0.000	0.000
160	X	162	HIS	0	0.050	0.026	32.731	0.003	0.003	0.000	0.000	0.000	0.000
161	X	163	MET	0	-0.060	-0.007	29.307	0.003	0.003	0.000	0.000	0.000	0.000
162	X	164	THR	0	-0.060	-0.065	27.516	0.002	0.002	0.000	0.000	0.000	0.000
163	X	165	ASN	0	-0.041	-0.015	30.664	-0.001	-0.001	0.000	0.000	0.000	0.000
164	X	166	THR	0	-0.059	-0.041	29.261	-0.007	-0.007	0.000	0.000	0.000	0.000
165	X	167	GLU	-1	-0.887	-0.924	32.378	-0.058	-0.058	0.000	0.000	0.000	0.000
166	X	168	ARG	1	0.748	0.838	31.313	0.039	0.039	0.000	0.000	0.000	0.000
167	X	176	ALA	0	-0.005	-0.019	28.438	0.003	0.003	0.000	0.000	0.000	0.000
168	X	177	MET	0	-0.012	0.003	27.266	0.000	0.000	0.000	0.000	0.000	0.000
169	X	178	PHE	0	0.028	-0.005	28.925	0.000	0.000	0.000	0.000	0.000	0.000
170	X	179	HIS	0	-0.045	-0.023	31.305	0.000	0.000	0.000	0.000	0.000	0.000
171	X	180	VAL	0	0.032	0.017	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
172	X	181	ALA	0	0.053	0.032	31.990	0.001	0.001	0.000	0.000	0.000	0.000
173	X	182	ARG	1	0.850	0.932	33.932	0.095	0.095	0.000	0.000	0.000	0.000
174	X	183	GLN	0	0.015	-0.005	34.341	0.005	0.005	0.000	0.000	0.000	0.000
175	X	184	ASP	-1	-0.825	-0.922	33.338	-0.085	-0.085	0.000	0.000	0.000	0.000
176	X	185	ALA	0	0.020	0.009	35.490	0.006	0.006	0.000	0.000	0.000	0.000
177	X	186	GLU	-1	-0.834	-0.923	38.277	-0.072	-0.072	0.000	0.000	0.000	0.000
178	X	187	LYS	1	0.842	0.922	34.004	0.086	0.086	0.000	0.000	0.000	0.000
179	X	188	GLN	0	-0.025	0.001	34.609	0.004	0.004	0.000	0.000	0.000	0.000
180	X	189	VAL	0	-0.007	-0.004	39.281	0.005	0.005	0.000	0.000	0.000	0.000
181	X	190	GLY	0	0.029	0.009	42.529	0.003	0.003	0.000	0.000	0.000	0.000
182	X	191	LEU	0	0.002	-0.007	38.547	0.002	0.002	0.000	0.000	0.000	0.000
183	X	192	ARG	1	0.844	0.932	38.902	0.042	0.042	0.000	0.000	0.000	0.000
184	X	193	ILE	0	0.021	0.017	44.726	0.003	0.003	0.000	0.000	0.000	0.000
185	X	194	CYS	0	-0.066	-0.044	45.497	0.001	0.001	0.000	0.000	0.000	0.000
186	X	195	SER	0	0.053	0.024	45.073	0.001	0.001	0.000	0.000	0.000	0.000
187	X	196	LYS	1	0.814	0.912	47.145	0.024	0.024	0.000	0.000	0.000	0.000
188	X	197	ILE	0	-0.020	-0.020	50.089	0.002	0.002	0.000	0.000	0.000	0.000
189	X	198	ASP	-1	-0.834	-0.914	48.103	-0.037	-0.037	0.000	0.000	0.000	0.000
190	X	199	GLU	-1	-0.773	-0.876	50.517	-0.021	-0.021	0.000	0.000	0.000	0.000
191	X	200	PHE	0	0.005	0.003	52.878	0.001	0.001	0.000	0.000	0.000	0.000
192	X	201	PHE	0	-0.011	-0.024	53.999	0.000	0.000	0.000	0.000	0.000	0.000
193	X	202	GLU	-1	-0.971	-0.955	51.859	-0.023	-0.023	0.000	0.000	0.000	0.000
194	X	203	LEU	0	-0.074	-0.037	56.286	0.001	0.001	0.000	0.000	0.000	0.000
195	X	204	SER	0	-0.095	-0.043	58.459	0.001	0.001	0.000	0.000	0.000	0.000
196	X	205	ALA	0	0.014	-0.008	61.042	0.000	0.000	0.000	0.000	0.000	0.000
197	X	206	TYR	0	-0.034	-0.056	60.675	0.000	0.000	0.000	0.000	0.000	0.000
198	X	207	ASP	-1	-0.941	-0.947	63.172	-0.020	-0.020	0.000	0.000	0.000	0.000
199	X	208	TRP	0	-0.074	-0.043	64.212	0.002	0.002	0.000	0.000	0.000	0.000
200	X	209	LEU	0	-0.037	-0.020	68.565	0.000	0.000	0.000	0.000	0.000	0.000
201	X	210	LEU	0	0.072	0.042	64.754	0.000	0.000	0.000	0.000	0.000	0.000
202	X	211	VAL	0	-0.022	0.007	68.971	0.000	0.000	0.000	0.000	0.000	0.000
203	X	212	GLU	-1	-0.940	-0.957	71.054	-0.013	-0.013	0.000	0.000	0.000	0.000
204	X	213	PRO	0	-0.079	-0.084	73.442	0.001	0.001	0.000	0.000	0.000	0.000
205	X	214	PRO	0	-0.050	0.005	72.439	0.000	0.000	0.000	0.000	0.000	0.000
206	X	215	GLY	0	0.044	0.020	73.037	-0.001	-0.001	0.000	0.000	0.000	0.000
207	X	216	ILE	0	-0.065	-0.040	70.403	0.000	0.000	0.000	0.000	0.000	0.000
208	X	217	ALA	0	0.023	0.014	66.020	0.000	0.000	0.000	0.000	0.000	0.000
209	X	218	SER	0	0.003	-0.032	63.850	0.001	0.001	0.000	0.000	0.000	0.000
210	X	219	ALA	0	0.004	-0.011	64.306	-0.001	-0.001	0.000	0.000	0.000	0.000
211	X	220	PHE	0	0.070	0.036	58.541	0.000	0.000	0.000	0.000	0.000	0.000
212	X	221	ILE	0	0.002	0.012	59.302	-0.001	-0.001	0.000	0.000	0.000	0.000
213	X	222	THR	0	0.016	-0.010	60.602	-0.001	-0.001	0.000	0.000	0.000	0.000
214	X	223	ASP	-1	-0.890	-0.931	60.662	-0.019	-0.019	0.000	0.000	0.000	0.000
215	X	224	MET	0	-0.021	0.011	55.410	-0.001	-0.001	0.000	0.000	0.000	0.000
216	X	225	ILE	0	-0.019	-0.024	57.168	-0.001	-0.001	0.000	0.000	0.000	0.000
217	X	226	SER	0	-0.033	-0.009	58.969	-0.001	-0.001	0.000	0.000	0.000	0.000
218	X	227	TYR	0	0.015	0.002	50.476	-0.001	-0.001	0.000	0.000	0.000	0.000
219	X	228	LEU	0	0.014	0.008	52.232	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	229	LYS	1	0.909	0.965	55.039	0.025	0.025	0.000	0.000	0.000	0.000
221	X	230	SER	0	0.032	0.015	56.881	0.000	0.000	0.000	0.000	0.000	0.000
222	X	231	THR	0	-0.066	-0.031	50.773	0.000	0.000	0.000	0.000	0.000	0.000
223	X	232	PHE	0	-0.006	-0.016	50.187	-0.001	-0.001	0.000	0.000	0.000	0.000
224	X	233	ASP	-1	-0.855	-0.925	52.881	-0.030	-0.030	0.000	0.000	0.000	0.000
225	X	234	SER	0	-0.123	-0.064	51.818	0.000	0.000	0.000	0.000	0.000	0.000
226	X	235	PHE	0	-0.016	-0.045	46.770	0.000	0.000	0.000	0.000	0.000	0.000
227	X	236	ALA	0	0.078	0.052	49.135	-0.002	-0.002	0.000	0.000	0.000	0.000
228	X	237	PHE	0	-0.020	-0.014	50.789	-0.002	-0.002	0.000	0.000	0.000	0.000
229	X	238	LYS	1	0.861	0.959	47.749	0.029	0.029	0.000	0.000	0.000	0.000
230	X	239	LEU	0	-0.033	-0.018	43.242	-0.002	-0.002	0.000	0.000	0.000	0.000
231	X	240	PRO	0	0.065	0.035	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	241	HIS	0	0.039	0.015	43.930	0.001	0.001	0.000	0.000	0.000	0.000
233	X	242	ILE	0	0.020	0.005	40.974	-0.001	-0.001	0.000	0.000	0.000	0.000
234	X	243	ALA	0	0.008	0.018	44.574	0.000	0.000	0.000	0.000	0.000	0.000
235	X	244	GLN	0	-0.012	-0.017	48.132	-0.002	-0.002	0.000	0.000	0.000	0.000
236	X	245	ALA	0	-0.031	-0.006	44.004	0.000	0.000	0.000	0.000	0.000	0.000
237	X	246	ALA	0	0.021	0.000	45.755	0.000	0.000	0.000	0.000	0.000	0.000
238	X	247	CYS	0	-0.002	0.021	46.686	0.002	0.002	0.000	0.000	0.000	0.000
239	X	248	ARG	1	0.870	0.930	47.304	0.060	0.060	0.000	0.000	0.000	0.000
240	X	249	ARG	1	0.794	0.868	44.280	0.056	0.056	0.000	0.000	0.000	0.000
241	X	250	THR	0	-0.017	-0.021	47.265	0.002	0.002	0.000	0.000	0.000	0.000
242	X	251	PHE	0	0.014	-0.006	50.011	0.001	0.001	0.000	0.000	0.000	0.000
243	X	252	GLU	-1	-0.900	-0.908	46.212	-0.059	-0.059	0.000	0.000	0.000	0.000
244	X	253	HIS	1	0.776	0.845	48.059	0.044	0.044	0.000	0.000	0.000	0.000
245	X	254	ILE	0	0.039	0.012	49.806	0.001	0.001	0.000	0.000	0.000	0.000
246	X	255	ALA	0	0.002	0.005	52.995	0.001	0.001	0.000	0.000	0.000	0.000
247	X	256	GLU	-1	-0.808	-0.867	47.626	-0.050	-0.050	0.000	0.000	0.000	0.000
248	X	257	LYS	1	0.846	0.942	50.728	0.034	0.034	0.000	0.000	0.000	0.000
249	X	258	ILE	0	0.045	0.011	53.634	0.001	0.001	0.000	0.000	0.000	0.000
250	X	259	TYR	0	-0.041	-0.013	53.485	0.001	0.001	0.000	0.000	0.000	0.000
251	X	260	SER	0	-0.050	-0.060	52.608	0.000	0.000	0.000	0.000	0.000	0.000
252	X	261	ILE	0	0.005	0.024	54.974	0.001	0.001	0.000	0.000	0.000	0.000
253	X	262	MET	0	-0.025	-0.012	58.290	0.001	0.001	0.000	0.000	0.000	0.000
254	X	263	TYR	0	-0.139	-0.053	54.370	0.000	0.000	0.000	0.000	0.000	0.000
255	X	264	ASP	-1	-0.855	-0.915	56.843	-0.030	-0.030	0.000	0.000	0.000	0.000
256	X	265	GLU	-1	-0.902	-0.979	59.726	-0.023	-0.023	0.000	0.000	0.000	0.000
257	X	266	ASP	-1	-0.838	-0.904	62.618	-0.020	-0.020	0.000	0.000	0.000	0.000
258	X	267	VAL	0	0.037	0.009	62.099	0.001	0.001	0.000	0.000	0.000	0.000
259	X	268	LYS	1	0.724	0.848	64.496	0.021	0.021	0.000	0.000	0.000	0.000
260	X	269	GLN	0	-0.058	-0.030	66.795	0.001	0.001	0.000	0.000	0.000	0.000
261	X	270	ILE	0	0.070	0.049	67.292	0.000	0.000	0.000	0.000	0.000	0.000
262	X	271	SER	0	0.019	0.022	69.680	0.000	0.000	0.000	0.000	0.000	0.000
263	X	272	THR	0	0.047	0.009	71.913	0.001	0.001	0.000	0.000	0.000	0.000
264	X	273	GLY	0	-0.060	-0.044	72.292	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	274	ALA	0	0.078	0.039	67.516	0.000	0.000	0.000	0.000	0.000	0.000
266	X	275	LEU	0	0.086	0.064	66.835	-0.001	-0.001	0.000	0.000	0.000	0.000
267	X	276	THR	0	-0.061	-0.061	68.378	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	277	GLN	0	-0.034	-0.012	66.640	0.001	0.001	0.000	0.000	0.000	0.000
269	X	278	ILE	0	0.057	0.038	62.709	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	279	ASN	0	0.022	0.012	64.595	-0.002	-0.002	0.000	0.000	0.000	0.000
271	X	280	LEU	0	-0.022	-0.013	66.632	-0.001	-0.001	0.000	0.000	0.000	0.000
272	X	281	ASP	-1	-0.705	-0.801	62.677	-0.023	-0.023	0.000	0.000	0.000	0.000
273	X	282	LEU	0	0.000	0.007	60.297	-0.001	-0.001	0.000	0.000	0.000	0.000
274	X	283	MET	0	0.010	0.008	62.802	-0.001	-0.001	0.000	0.000	0.000	0.000
275	X	284	GLN	0	-0.036	0.001	63.702	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	285	CYS	0	-0.056	-0.030	58.960	-0.001	-0.001	0.000	0.000	0.000	0.000
277	X	286	GLU	-1	-0.788	-0.883	60.175	-0.032	-0.032	0.000	0.000	0.000	0.000
278	X	287	PHE	0	-0.017	-0.018	62.187	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	288	PHE	0	-0.019	-0.007	56.505	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	289	ALA	0	0.006	0.003	58.161	-0.001	-0.001	0.000	0.000	0.000	0.000
281	X	290	ALA	0	-0.070	-0.025	59.123	-0.001	-0.001	0.000	0.000	0.000	0.000
282	X	291	SER	0	-0.037	-0.039	60.982	0.001	0.001	0.000	0.000	0.000	0.000
283	X	292	GLU	-1	-0.853	-0.901	58.547	-0.035	-0.035	0.000	0.000	0.000	0.000
284	X	293	PRO	0	-0.007	0.007	55.570	0.000	0.000	0.000	0.000	0.000	0.000
285	X	294	VAL	0	0.016	0.001	51.855	0.000	0.000	0.000	0.000	0.000	0.000
286	X	295	PRO	0	-0.015	-0.002	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
287	X	296	GLY	0	0.006	-0.006	53.222	-0.001	-0.001	0.000	0.000	0.000	0.000
288	X	297	LEU	0	0.004	0.006	50.982	-0.002	-0.002	0.000	0.000	0.000	0.000
289	X	298	LYS	1	0.813	0.886	54.044	0.036	0.036	0.000	0.000	0.000	0.000
290	X	299	GLU	-1	-0.913	-0.967	57.617	-0.039	-0.039	0.000	0.000	0.000	0.000
291	X	300	GLY	0	0.023	0.012	57.738	-0.002	-0.002	0.000	0.000	0.000	0.000
292	X	301	GLU	-1	-0.865	-0.909	50.948	-0.056	-0.056	0.000	0.000	0.000	0.000
293	X	302	LEU	0	-0.033	-0.036	53.050	-0.001	-0.001	0.000	0.000	0.000	0.000
294	X	303	SER	0	0.079	0.026	55.522	0.000	0.000	0.000	0.000	0.000	0.000
295	X	304	LYS	1	0.884	0.973	51.189	0.053	0.053	0.000	0.000	0.000	0.000
296	X	305	TYR	0	-0.036	-0.021	48.727	-0.001	-0.001	0.000	0.000	0.000	0.000
297	X	306	PHE	0	0.027	0.001	54.927	0.000	0.000	0.000	0.000	0.000	0.000
298	X	307	LEU	0	0.005	0.022	58.189	0.001	0.001	0.000	0.000	0.000	0.000
299	X	308	ARG	1	0.981	0.997	50.995	0.048	0.048	0.000	0.000	0.000	0.000
300	X	309	ASN	0	-0.020	-0.028	56.383	0.000	0.000	0.000	0.000	0.000	0.000
301	X	310	ARG	1	0.786	0.864	59.612	0.030	0.030	0.000	0.000	0.000	0.000
302	X	311	GLN	0	-0.038	-0.021	60.698	0.000	0.000	0.000	0.000	0.000	0.000
303	X	312	LEU	0	0.022	0.009	59.251	0.001	0.001	0.000	0.000	0.000	0.000
304	X	313	LEU	0	0.056	0.021	62.771	0.001	0.001	0.000	0.000	0.000	0.000
305	X	314	ASP	-1	-0.846	-0.921	64.744	-0.028	-0.028	0.000	0.000	0.000	0.000
306	X	315	LEU	0	-0.085	-0.053	65.419	0.001	0.001	0.000	0.000	0.000	0.000
307	X	316	LEU	0	-0.005	0.005	63.821	0.000	0.000	0.000	0.000	0.000	0.000
308	X	317	ILE	0	-0.037	-0.026	67.467	0.001	0.001	0.000	0.000	0.000	0.000
309	X	318	LEU	0	-0.123	-0.030	70.431	0.001	0.001	0.000	0.000	0.000	0.000
310	X	319	GLU	-1	-0.994	-0.996	69.141	-0.025	-0.025	0.000	0.000	0.000	0.000

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