FMO DATABASE

FMODB ID: LJGN9

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	OptAll
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	-4432123.708782
FMO2-HF: Nuclear repulsion	4303642.603074
FMO2-HF: Total energy	-128481.105709
FMO2-MP2: Total energy	-128849.895107

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.
-22.514	-15.952	6.21	-4.623	-8.151	0.037

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 : 0.071 / 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	X	5	LEU	0	0.039	0.020	2.234	-8.242	-5.479	3.259	-2.398	-3.624	0.023
4	X	6	TRP	0	-0.007	0.009	2.304	-9.369	-6.645	2.937	-1.879	-3.783	0.014
5	X	7	GLU	-1	-0.819	-0.930	3.363	-5.209	-4.134	0.014	-0.346	-0.744	0.000
6	X	8	LEU	0	-0.037	0.006	5.981	-0.057	-0.057	0.000	0.000	0.000	0.000
7	X	9	LEU	0	0.019	0.005	6.170	-0.492	-0.492	0.000	0.000	0.000	0.000
8	X	10	HIS	0	-0.005	0.003	6.670	0.334	0.334	0.000	0.000	0.000	0.000
9	X	11	ASN	0	-0.023	-0.024	9.300	0.060	0.060	0.000	0.000	0.000	0.000
10	X	12	MET	0	-0.022	-0.009	11.585	0.002	0.002	0.000	0.000	0.000	0.000
11	X	13	ARG	1	0.830	0.907	10.793	0.612	0.612	0.000	0.000	0.000	0.000
12	X	14	ASP	-1	-0.781	-0.881	13.646	-0.480	-0.480	0.000	0.000	0.000	0.000
13	X	15	HIS	0	0.017	0.022	15.655	0.006	0.006	0.000	0.000	0.000	0.000
14	X	16	TYR	0	0.015	0.000	17.297	-0.007	-0.007	0.000	0.000	0.000	0.000
15	X	17	ASN	0	0.007	0.003	18.289	-0.034	-0.034	0.000	0.000	0.000	0.000
16	X	18	GLU	-1	-0.824	-0.907	19.837	-0.109	-0.109	0.000	0.000	0.000	0.000
17	X	19	VAL	0	-0.011	-0.001	21.621	0.010	0.010	0.000	0.000	0.000	0.000
18	X	20	LEU	0	-0.027	-0.009	22.153	0.004	0.004	0.000	0.000	0.000	0.000
19	X	21	LEU	0	-0.033	-0.003	23.708	0.000	0.000	0.000	0.000	0.000	0.000
20	X	22	GLN	0	-0.054	-0.053	24.687	0.018	0.018	0.000	0.000	0.000	0.000
21	X	23	ARG	1	0.888	0.953	27.470	0.026	0.026	0.000	0.000	0.000	0.000
22	X	24	TRP	0	-0.027	-0.021	26.571	0.010	0.010	0.000	0.000	0.000	0.000
23	X	25	VAL	0	0.032	-0.004	29.677	0.004	0.004	0.000	0.000	0.000	0.000
24	X	26	HIS	0	-0.069	-0.030	31.718	0.005	0.005	0.000	0.000	0.000	0.000
25	X	27	VAL	0	-0.003	-0.003	33.321	0.003	0.003	0.000	0.000	0.000	0.000
26	X	28	PHE	0	0.018	-0.008	33.554	0.000	0.000	0.000	0.000	0.000	0.000
27	X	29	ARG	1	0.793	0.868	35.971	0.034	0.034	0.000	0.000	0.000	0.000
28	X	30	GLU	-1	-0.802	-0.889	37.683	-0.008	-0.008	0.000	0.000	0.000	0.000
29	X	31	ILE	0	0.000	0.006	38.704	0.002	0.002	0.000	0.000	0.000	0.000
30	X	32	LEU	0	-0.039	-0.017	40.064	0.000	0.000	0.000	0.000	0.000	0.000
31	X	33	ASP	-1	-0.817	-0.874	41.292	-0.024	-0.024	0.000	0.000	0.000	0.000
32	X	34	LYS	1	0.840	0.901	41.838	0.011	0.011	0.000	0.000	0.000	0.000
33	X	35	GLU	-1	-0.808	-0.873	44.555	-0.029	-0.029	0.000	0.000	0.000	0.000
34	X	36	GLN	0	-0.046	-0.011	45.855	-0.003	-0.003	0.000	0.000	0.000	0.000
35	X	37	PHE	0	-0.030	-0.017	38.197	-0.003	-0.003	0.000	0.000	0.000	0.000
36	X	38	LEU	0	-0.005	0.010	44.162	-0.004	-0.004	0.000	0.000	0.000	0.000
37	X	39	PRO	0	-0.024	-0.011	46.419	0.000	0.000	0.000	0.000	0.000	0.000
38	X	40	MET	0	-0.008	0.004	44.534	0.004	0.004	0.000	0.000	0.000	0.000
39	X	41	VAL	0	-0.058	-0.035	48.515	-0.001	-0.001	0.000	0.000	0.000	0.000
40	X	42	VAL	0	0.033	0.021	50.813	0.001	0.001	0.000	0.000	0.000	0.000
41	X	43	GLN	0	-0.127	-0.073	53.735	-0.001	-0.001	0.000	0.000	0.000	0.000
42	X	44	ASN	0	0.087	0.039	55.448	0.001	0.001	0.000	0.000	0.000	0.000
43	X	45	THR	0	0.044	0.028	54.639	-0.001	-0.001	0.000	0.000	0.000	0.000
44	X	46	GLU	-1	-0.918	-0.958	53.057	-0.014	-0.014	0.000	0.000	0.000	0.000
45	X	47	GLU	-1	-0.929	-0.958	50.802	-0.019	-0.019	0.000	0.000	0.000	0.000
46	X	48	TYR	0	-0.019	-0.022	49.757	-0.002	-0.002	0.000	0.000	0.000	0.000
47	X	49	GLU	-1	-0.885	-0.958	49.416	-0.030	-0.030	0.000	0.000	0.000	0.000
48	X	50	CYS	0	0.008	0.028	46.620	-0.001	-0.001	0.000	0.000	0.000	0.000
49	X	51	ILE	0	-0.054	-0.039	44.921	-0.002	-0.002	0.000	0.000	0.000	0.000
50	X	52	ILE	0	-0.045	-0.023	44.433	-0.004	-0.004	0.000	0.000	0.000	0.000
51	X	53	GLU	-1	-0.950	-0.969	44.188	-0.028	-0.028	0.000	0.000	0.000	0.000
52	X	54	ARG	1	0.757	0.871	37.902	0.027	0.027	0.000	0.000	0.000	0.000
53	X	55	PHE	0	-0.054	-0.049	38.528	-0.005	-0.005	0.000	0.000	0.000	0.000
54	X	56	PRO	0	0.019	0.033	39.325	0.002	0.002	0.000	0.000	0.000	0.000
55	X	57	PHE	0	-0.005	-0.013	42.279	-0.006	-0.006	0.000	0.000	0.000	0.000
56	X	58	HIS	0	-0.004	-0.003	45.023	0.001	0.001	0.000	0.000	0.000	0.000
57	X	59	SER	0	-0.008	-0.003	48.190	0.001	0.001	0.000	0.000	0.000	0.000
58	X	60	GLU	-1	-0.875	-0.932	51.355	-0.043	-0.043	0.000	0.000	0.000	0.000
59	X	61	GLN	0	-0.052	-0.045	54.310	0.002	0.002	0.000	0.000	0.000	0.000
60	X	62	LEU	0	-0.043	-0.009	57.795	0.002	0.002	0.000	0.000	0.000	0.000
61	X	63	GLU	-1	-0.883	-0.953	58.211	-0.032	-0.032	0.000	0.000	0.000	0.000
62	X	64	ASN	0	0.000	-0.004	59.342	0.000	0.000	0.000	0.000	0.000	0.000
63	X	65	ALA	0	0.033	0.014	60.825	0.002	0.002	0.000	0.000	0.000	0.000
64	X	66	PRO	0	-0.038	0.006	59.544	0.000	0.000	0.000	0.000	0.000	0.000
65	X	67	PHE	0	0.048	0.029	57.035	-0.001	-0.001	0.000	0.000	0.000	0.000
66	X	68	PRO	0	0.011	-0.003	54.410	0.000	0.000	0.000	0.000	0.000	0.000
67	X	69	LYS	1	0.899	0.925	52.278	0.033	0.033	0.000	0.000	0.000	0.000
68	X	70	LYS	1	0.828	0.931	51.916	0.031	0.031	0.000	0.000	0.000	0.000
69	X	71	PHE	0	0.062	0.044	47.490	-0.001	-0.001	0.000	0.000	0.000	0.000
70	X	72	PRO	0	-0.047	-0.028	46.572	0.000	0.000	0.000	0.000	0.000	0.000
71	X	73	PHE	0	0.028	0.006	42.865	-0.003	-0.003	0.000	0.000	0.000	0.000
72	X	74	SER	0	-0.014	-0.023	41.650	0.005	0.005	0.000	0.000	0.000	0.000
73	X	75	ARG	1	0.905	0.895	41.816	0.026	0.026	0.000	0.000	0.000	0.000
74	X	76	MET	0	-0.046	-0.011	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
75	X	77	VAL	0	0.014	0.019	37.412	-0.003	-0.003	0.000	0.000	0.000	0.000
76	X	78	PRO	0	0.027	0.011	37.782	-0.003	-0.003	0.000	0.000	0.000	0.000
77	X	79	GLU	-1	-0.845	-0.890	36.455	-0.027	-0.027	0.000	0.000	0.000	0.000
78	X	80	VAL	0	-0.037	-0.029	32.204	0.001	0.001	0.000	0.000	0.000	0.000
79	X	81	TYR	0	0.005	0.002	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
80	X	82	HIS	0	0.042	0.028	34.127	-0.005	-0.005	0.000	0.000	0.000	0.000
81	X	83	GLN	0	0.009	0.011	30.177	0.008	0.008	0.000	0.000	0.000	0.000
82	X	84	ALA	0	0.009	-0.005	29.358	0.001	0.001	0.000	0.000	0.000	0.000
83	X	85	LYS	1	0.867	0.931	29.330	0.036	0.036	0.000	0.000	0.000	0.000
84	X	86	GLU	-1	-0.839	-0.917	30.506	-0.026	-0.026	0.000	0.000	0.000	0.000
85	X	87	PHE	0	-0.019	-0.002	21.608	0.004	0.004	0.000	0.000	0.000	0.000
86	X	88	MET	0	0.003	0.003	25.639	-0.005	-0.005	0.000	0.000	0.000	0.000
87	X	89	TYR	0	0.044	0.013	26.590	0.000	0.000	0.000	0.000	0.000	0.000
88	X	90	ALA	0	-0.018	-0.006	25.115	0.006	0.006	0.000	0.000	0.000	0.000
89	X	91	CYS	0	-0.063	-0.033	22.226	0.006	0.006	0.000	0.000	0.000	0.000
90	X	92	MET	0	-0.041	-0.005	22.495	-0.008	-0.008	0.000	0.000	0.000	0.000
91	X	93	LYS	1	0.817	0.905	24.497	0.006	0.006	0.000	0.000	0.000	0.000
92	X	94	PHE	0	0.045	0.018	16.716	0.010	0.010	0.000	0.000	0.000	0.000
93	X	95	ALA	0	-0.010	-0.011	20.132	0.007	0.007	0.000	0.000	0.000	0.000
94	X	96	GLU	-1	-0.796	-0.897	21.181	-0.031	-0.031	0.000	0.000	0.000	0.000
95	X	97	GLU	-1	-0.953	-0.973	22.558	0.079	0.079	0.000	0.000	0.000	0.000
96	X	98	LEU	0	-0.091	-0.038	16.344	0.022	0.022	0.000	0.000	0.000	0.000
97	X	99	THR	0	-0.112	-0.056	19.432	-0.016	-0.016	0.000	0.000	0.000	0.000
98	X	100	LEU	0	-0.020	0.005	17.616	-0.022	-0.022	0.000	0.000	0.000	0.000
99	X	101	SER	0	-0.019	-0.047	21.661	0.016	0.016	0.000	0.000	0.000	0.000
100	X	102	PRO	0	0.046	0.008	24.621	-0.012	-0.012	0.000	0.000	0.000	0.000
101	X	103	ASN	0	0.026	0.002	26.342	0.001	0.001	0.000	0.000	0.000	0.000
102	X	104	GLU	-1	-0.841	-0.874	20.396	-0.218	-0.218	0.000	0.000	0.000	0.000
103	X	105	VAL	0	0.017	0.017	21.830	-0.023	-0.023	0.000	0.000	0.000	0.000
104	X	106	ALA	0	0.013	0.007	23.456	-0.011	-0.011	0.000	0.000	0.000	0.000
105	X	107	ALA	0	-0.039	-0.015	22.295	-0.011	-0.011	0.000	0.000	0.000	0.000
106	X	108	MET	0	-0.029	-0.017	15.893	-0.039	-0.039	0.000	0.000	0.000	0.000
107	X	109	VAL	0	0.025	0.013	20.138	-0.020	-0.020	0.000	0.000	0.000	0.000
108	X	110	ARG	1	0.853	0.889	22.524	0.155	0.155	0.000	0.000	0.000	0.000
109	X	111	LYS	1	0.934	0.982	19.637	0.372	0.372	0.000	0.000	0.000	0.000
110	X	112	ALA	0	0.015	0.004	17.680	-0.009	-0.009	0.000	0.000	0.000	0.000
111	X	113	ALA	0	0.057	0.026	19.414	0.006	0.006	0.000	0.000	0.000	0.000
112	X	114	ASN	0	0.050	0.009	22.566	0.021	0.021	0.000	0.000	0.000	0.000
113	X	115	LEU	0	-0.033	0.012	17.274	0.003	0.003	0.000	0.000	0.000	0.000
114	X	116	LEU	0	0.001	-0.002	17.681	0.001	0.001	0.000	0.000	0.000	0.000
115	X	117	LEU	0	0.017	0.028	21.190	0.016	0.016	0.000	0.000	0.000	0.000
116	X	118	THR	0	-0.022	-0.026	23.950	0.010	0.010	0.000	0.000	0.000	0.000
117	X	119	ARG	1	0.795	0.884	16.528	0.366	0.366	0.000	0.000	0.000	0.000
118	X	120	SER	0	0.006	-0.013	22.920	0.014	0.014	0.000	0.000	0.000	0.000
119	X	121	PHE	0	0.050	0.026	24.207	0.014	0.014	0.000	0.000	0.000	0.000
120	X	122	SER	0	-0.003	-0.001	25.719	0.005	0.005	0.000	0.000	0.000	0.000
121	X	123	GLY	0	0.016	0.000	25.288	0.005	0.005	0.000	0.000	0.000	0.000
122	X	124	CYS	0	0.011	0.006	26.192	0.015	0.015	0.000	0.000	0.000	0.000
123	X	125	LEU	0	-0.017	0.003	29.139	0.009	0.009	0.000	0.000	0.000	0.000
124	X	126	SER	0	0.003	0.016	28.032	0.008	0.008	0.000	0.000	0.000	0.000
125	X	127	VAL	0	-0.029	-0.010	27.997	0.005	0.005	0.000	0.000	0.000	0.000
126	X	128	VAL	0	-0.001	-0.007	30.734	0.009	0.009	0.000	0.000	0.000	0.000
127	X	129	PHE	0	0.033	-0.002	33.562	0.007	0.007	0.000	0.000	0.000	0.000
128	X	130	ARG	1	0.869	0.926	27.215	0.128	0.128	0.000	0.000	0.000	0.000
129	X	131	GLN	0	0.012	0.014	34.328	0.010	0.010	0.000	0.000	0.000	0.000
130	X	132	PRO	0	0.040	0.014	37.628	-0.001	-0.001	0.000	0.000	0.000	0.000
131	X	133	SER	0	-0.022	-0.016	40.678	0.001	0.001	0.000	0.000	0.000	0.000
132	X	134	ILE	0	-0.022	0.019	38.335	0.002	0.002	0.000	0.000	0.000	0.000
133	X	135	THR	0	0.080	0.031	41.623	-0.004	-0.004	0.000	0.000	0.000	0.000
134	X	136	LEU	0	0.034	0.013	44.023	-0.003	-0.003	0.000	0.000	0.000	0.000
135	X	137	THR	0	0.038	0.007	44.956	-0.003	-0.003	0.000	0.000	0.000	0.000
136	X	138	GLN	0	0.011	-0.001	43.122	-0.003	-0.003	0.000	0.000	0.000	0.000
137	X	139	LEU	0	-0.010	0.005	38.823	-0.003	-0.003	0.000	0.000	0.000	0.000
138	X	140	ILE	0	-0.001	-0.009	41.322	-0.004	-0.004	0.000	0.000	0.000	0.000
139	X	141	GLN	0	-0.046	-0.022	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	142	ILE	0	0.029	0.020	37.140	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	143	ILE	0	-0.036	-0.004	38.251	-0.006	-0.006	0.000	0.000	0.000	0.000
142	X	144	ILE	0	-0.008	-0.002	39.857	-0.004	-0.004	0.000	0.000	0.000	0.000
143	X	145	ASP	-1	-0.723	-0.834	39.420	-0.063	-0.063	0.000	0.000	0.000	0.000
144	X	146	THR	0	-0.041	-0.044	35.012	-0.003	-0.003	0.000	0.000	0.000	0.000
145	X	147	GLN	0	0.036	0.026	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
146	X	148	TYR	0	-0.009	-0.008	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	149	LEU	0	-0.002	0.001	34.346	0.000	0.000	0.000	0.000	0.000	0.000
148	X	150	GLU	-1	-0.922	-0.959	34.658	-0.127	-0.127	0.000	0.000	0.000	0.000
149	X	151	LYS	1	0.856	0.921	35.712	0.086	0.086	0.000	0.000	0.000	0.000
150	X	152	ALA	0	0.041	0.040	37.463	0.001	0.001	0.000	0.000	0.000	0.000
151	X	153	GLY	0	0.007	0.002	33.773	0.001	0.001	0.000	0.000	0.000	0.000
152	X	154	PRO	0	-0.008	-0.020	33.870	-0.004	-0.004	0.000	0.000	0.000	0.000
153	X	155	PHE	0	0.053	0.029	35.445	-0.001	-0.001	0.000	0.000	0.000	0.000
154	X	156	LEU	0	-0.025	0.002	30.278	0.005	0.005	0.000	0.000	0.000	0.000
155	X	157	ASP	-1	-0.828	-0.910	30.233	-0.154	-0.154	0.000	0.000	0.000	0.000
156	X	158	GLU	-1	-0.771	-0.860	31.826	-0.088	-0.088	0.000	0.000	0.000	0.000
157	X	159	PHE	0	-0.024	-0.004	30.622	0.005	0.005	0.000	0.000	0.000	0.000
158	X	160	VAL	0	0.018	-0.001	27.199	0.005	0.005	0.000	0.000	0.000	0.000
159	X	161	CYS	0	-0.069	0.002	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
160	X	162	HIS	0	-0.001	-0.010	32.194	0.005	0.005	0.000	0.000	0.000	0.000
161	X	163	MET	0	-0.044	-0.002	28.920	0.005	0.005	0.000	0.000	0.000	0.000
162	X	164	THR	0	-0.046	-0.056	27.212	0.002	0.002	0.000	0.000	0.000	0.000
163	X	165	ASN	0	-0.055	-0.019	30.306	0.001	0.001	0.000	0.000	0.000	0.000
164	X	166	THR	0	-0.060	-0.035	28.868	-0.005	-0.005	0.000	0.000	0.000	0.000
165	X	167	GLU	-1	-0.871	-0.911	32.105	-0.108	-0.108	0.000	0.000	0.000	0.000
166	X	168	ARG	1	0.746	0.830	30.995	0.082	0.082	0.000	0.000	0.000	0.000
167	X	176	ALA	0	0.018	-0.012	28.489	0.003	0.003	0.000	0.000	0.000	0.000
168	X	177	MET	0	-0.037	0.003	27.268	0.006	0.006	0.000	0.000	0.000	0.000
169	X	178	PHE	0	0.070	0.011	28.921	-0.001	-0.001	0.000	0.000	0.000	0.000
170	X	179	HIS	0	-0.048	-0.026	31.337	0.005	0.005	0.000	0.000	0.000	0.000
171	X	180	VAL	0	0.025	0.013	31.663	-0.009	-0.009	0.000	0.000	0.000	0.000
172	X	181	ALA	0	0.020	0.009	31.644	0.003	0.003	0.000	0.000	0.000	0.000
173	X	182	ARG	1	0.888	0.925	33.695	0.131	0.131	0.000	0.000	0.000	0.000
174	X	183	GLN	0	0.024	0.015	34.733	0.009	0.009	0.000	0.000	0.000	0.000
175	X	184	ASP	-1	-0.833	-0.909	33.268	-0.130	-0.130	0.000	0.000	0.000	0.000
176	X	185	ALA	0	0.032	0.017	35.412	0.007	0.007	0.000	0.000	0.000	0.000
177	X	186	GLU	-1	-0.849	-0.921	38.274	-0.104	-0.104	0.000	0.000	0.000	0.000
178	X	187	LYS	1	0.834	0.911	33.701	0.129	0.129	0.000	0.000	0.000	0.000
179	X	188	GLN	0	-0.013	0.004	34.513	0.007	0.007	0.000	0.000	0.000	0.000
180	X	189	VAL	0	-0.013	-0.007	39.256	0.006	0.006	0.000	0.000	0.000	0.000
181	X	190	GLY	0	0.029	0.013	42.565	0.005	0.005	0.000	0.000	0.000	0.000
182	X	191	LEU	0	-0.006	-0.009	38.277	0.003	0.003	0.000	0.000	0.000	0.000
183	X	192	ARG	1	0.826	0.924	38.689	0.075	0.075	0.000	0.000	0.000	0.000
184	X	193	ILE	0	0.025	0.018	44.319	0.004	0.004	0.000	0.000	0.000	0.000
185	X	194	CYS	0	-0.069	-0.039	44.991	0.003	0.003	0.000	0.000	0.000	0.000
186	X	195	SER	0	0.035	0.012	45.003	0.002	0.002	0.000	0.000	0.000	0.000
187	X	196	LYS	1	0.798	0.891	46.929	0.044	0.044	0.000	0.000	0.000	0.000
188	X	197	ILE	0	0.005	-0.012	49.893	0.002	0.002	0.000	0.000	0.000	0.000
189	X	198	ASP	-1	-0.845	-0.913	47.875	-0.055	-0.055	0.000	0.000	0.000	0.000
190	X	199	GLU	-1	-0.746	-0.863	50.272	-0.039	-0.039	0.000	0.000	0.000	0.000
191	X	200	PHE	0	-0.007	-0.009	52.587	0.002	0.002	0.000	0.000	0.000	0.000
192	X	201	PHE	0	0.012	-0.015	53.700	0.001	0.001	0.000	0.000	0.000	0.000
193	X	202	GLU	-1	-0.981	-0.964	51.514	-0.038	-0.038	0.000	0.000	0.000	0.000
194	X	203	LEU	0	-0.065	-0.027	55.932	0.002	0.002	0.000	0.000	0.000	0.000
195	X	204	SER	0	-0.090	-0.038	58.180	0.001	0.001	0.000	0.000	0.000	0.000
196	X	205	ALA	0	0.021	-0.007	60.727	0.001	0.001	0.000	0.000	0.000	0.000
197	X	206	TYR	0	-0.035	-0.048	60.459	0.001	0.001	0.000	0.000	0.000	0.000
198	X	207	ASP	-1	-0.924	-0.948	63.117	-0.029	-0.029	0.000	0.000	0.000	0.000
199	X	208	TRP	0	-0.071	-0.038	63.941	0.002	0.002	0.000	0.000	0.000	0.000
200	X	209	LEU	0	-0.061	-0.026	68.410	-0.001	-0.001	0.000	0.000	0.000	0.000
201	X	210	LEU	0	0.064	0.033	64.513	0.000	0.000	0.000	0.000	0.000	0.000
202	X	211	VAL	0	-0.020	0.006	68.769	0.000	0.000	0.000	0.000	0.000	0.000
203	X	212	GLU	-1	-0.918	-0.947	70.965	-0.021	-0.021	0.000	0.000	0.000	0.000
204	X	213	PRO	0	-0.061	-0.064	73.183	0.001	0.001	0.000	0.000	0.000	0.000
205	X	214	PRO	0	-0.077	-0.019	73.078	0.000	0.000	0.000	0.000	0.000	0.000
206	X	215	GLY	0	0.060	0.023	72.954	-0.001	-0.001	0.000	0.000	0.000	0.000
207	X	216	ILE	0	-0.065	-0.037	70.267	0.000	0.000	0.000	0.000	0.000	0.000
208	X	217	ALA	0	0.027	0.018	65.638	0.000	0.000	0.000	0.000	0.000	0.000
209	X	218	SER	0	0.000	-0.029	63.712	0.001	0.001	0.000	0.000	0.000	0.000
210	X	219	ALA	0	-0.013	-0.007	64.215	-0.001	-0.001	0.000	0.000	0.000	0.000
211	X	220	PHE	0	0.087	0.036	58.487	-0.001	-0.001	0.000	0.000	0.000	0.000
212	X	221	ILE	0	0.007	0.019	59.209	-0.002	-0.002	0.000	0.000	0.000	0.000
213	X	222	THR	0	0.028	0.006	60.519	-0.002	-0.002	0.000	0.000	0.000	0.000
214	X	223	ASP	-1	-0.900	-0.933	60.502	-0.033	-0.033	0.000	0.000	0.000	0.000
215	X	224	MET	0	-0.022	0.009	55.209	-0.002	-0.002	0.000	0.000	0.000	0.000
216	X	225	ILE	0	-0.035	-0.028	56.839	-0.002	-0.002	0.000	0.000	0.000	0.000
217	X	226	SER	0	-0.040	-0.031	58.618	-0.001	-0.001	0.000	0.000	0.000	0.000
218	X	227	TYR	0	-0.003	-0.008	50.155	-0.001	-0.001	0.000	0.000	0.000	0.000
219	X	228	LEU	0	-0.001	0.005	51.842	-0.002	-0.002	0.000	0.000	0.000	0.000
220	X	229	LYS	1	0.921	0.976	54.587	0.040	0.040	0.000	0.000	0.000	0.000
221	X	230	SER	0	0.063	0.034	56.237	-0.001	-0.001	0.000	0.000	0.000	0.000
222	X	231	THR	0	-0.068	-0.032	50.401	-0.001	-0.001	0.000	0.000	0.000	0.000
223	X	232	PHE	0	0.016	0.002	49.831	-0.002	-0.002	0.000	0.000	0.000	0.000
224	X	233	ASP	-1	-0.863	-0.927	52.862	-0.048	-0.048	0.000	0.000	0.000	0.000
225	X	234	SER	0	-0.101	-0.058	51.523	-0.001	-0.001	0.000	0.000	0.000	0.000
226	X	235	PHE	0	-0.027	-0.049	46.548	-0.001	-0.001	0.000	0.000	0.000	0.000
227	X	236	ALA	0	0.077	0.039	49.320	-0.003	-0.003	0.000	0.000	0.000	0.000
228	X	237	PHE	0	-0.033	-0.022	50.862	-0.002	-0.002	0.000	0.000	0.000	0.000
229	X	238	LYS	1	0.846	0.940	47.612	0.056	0.056	0.000	0.000	0.000	0.000
230	X	239	LEU	0	-0.023	-0.007	43.052	-0.004	-0.004	0.000	0.000	0.000	0.000
231	X	240	PRO	0	0.046	0.028	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	241	HIS	0	0.031	0.011	43.791	0.003	0.003	0.000	0.000	0.000	0.000
233	X	242	ILE	0	0.027	0.011	41.035	-0.001	-0.001	0.000	0.000	0.000	0.000
234	X	243	ALA	0	0.022	0.019	44.591	0.001	0.001	0.000	0.000	0.000	0.000
235	X	244	GLN	0	-0.002	-0.005	48.091	-0.001	-0.001	0.000	0.000	0.000	0.000
236	X	245	ALA	0	-0.019	-0.007	43.821	0.001	0.001	0.000	0.000	0.000	0.000
237	X	246	ALA	0	0.014	0.003	45.678	0.001	0.001	0.000	0.000	0.000	0.000
238	X	247	CYS	0	-0.007	0.018	46.619	0.003	0.003	0.000	0.000	0.000	0.000
239	X	248	ARG	1	0.836	0.913	46.886	0.082	0.082	0.000	0.000	0.000	0.000
240	X	249	ARG	1	0.809	0.858	44.142	0.078	0.078	0.000	0.000	0.000	0.000
241	X	250	THR	0	-0.004	-0.009	47.233	0.002	0.002	0.000	0.000	0.000	0.000
242	X	251	PHE	0	0.010	-0.006	49.972	0.002	0.002	0.000	0.000	0.000	0.000
243	X	252	GLU	-1	-0.854	-0.890	46.173	-0.079	-0.079	0.000	0.000	0.000	0.000
244	X	253	HIS	1	0.768	0.864	47.884	0.063	0.063	0.000	0.000	0.000	0.000
245	X	254	ILE	0	0.058	0.019	49.814	0.002	0.002	0.000	0.000	0.000	0.000
246	X	255	ALA	0	-0.002	0.009	53.136	0.002	0.002	0.000	0.000	0.000	0.000
247	X	256	GLU	-1	-0.802	-0.850	47.603	-0.068	-0.068	0.000	0.000	0.000	0.000
248	X	257	LYS	1	0.848	0.944	50.559	0.050	0.050	0.000	0.000	0.000	0.000
249	X	258	ILE	0	0.054	0.015	53.427	0.002	0.002	0.000	0.000	0.000	0.000
250	X	259	TYR	0	-0.049	-0.023	53.169	0.001	0.001	0.000	0.000	0.000	0.000
251	X	260	SER	0	-0.042	-0.051	52.402	0.001	0.001	0.000	0.000	0.000	0.000
252	X	261	ILE	0	0.016	0.021	54.770	0.001	0.001	0.000	0.000	0.000	0.000
253	X	262	MET	0	-0.053	-0.022	58.065	0.001	0.001	0.000	0.000	0.000	0.000
254	X	263	TYR	0	-0.112	-0.035	54.374	0.000	0.000	0.000	0.000	0.000	0.000
255	X	264	ASP	-1	-0.878	-0.928	56.547	-0.040	-0.040	0.000	0.000	0.000	0.000
256	X	265	GLU	-1	-0.901	-0.985	59.366	-0.032	-0.032	0.000	0.000	0.000	0.000
257	X	266	ASP	-1	-0.853	-0.913	62.401	-0.026	-0.026	0.000	0.000	0.000	0.000
258	X	267	VAL	0	0.024	0.003	61.887	0.001	0.001	0.000	0.000	0.000	0.000
259	X	268	LYS	1	0.741	0.862	64.492	0.028	0.028	0.000	0.000	0.000	0.000
260	X	269	GLN	0	-0.052	-0.025	66.611	0.001	0.001	0.000	0.000	0.000	0.000
261	X	270	ILE	0	0.086	0.056	67.055	0.000	0.000	0.000	0.000	0.000	0.000
262	X	271	SER	0	0.017	0.008	69.572	0.001	0.001	0.000	0.000	0.000	0.000
263	X	272	THR	0	-0.002	-0.003	71.769	0.001	0.001	0.000	0.000	0.000	0.000
264	X	273	GLY	0	0.017	0.007	71.574	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	274	ALA	0	0.067	0.046	66.840	-0.001	-0.001	0.000	0.000	0.000	0.000
266	X	275	LEU	0	0.045	0.029	66.237	-0.001	-0.001	0.000	0.000	0.000	0.000
267	X	276	THR	0	-0.042	-0.043	67.984	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	277	GLN	0	-0.048	-0.033	66.276	0.001	0.001	0.000	0.000	0.000	0.000
269	X	278	ILE	0	0.041	0.023	62.540	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	279	ASN	0	0.023	0.015	64.495	-0.003	-0.003	0.000	0.000	0.000	0.000
271	X	280	LEU	0	-0.030	-0.011	66.580	-0.001	-0.001	0.000	0.000	0.000	0.000
272	X	281	ASP	-1	-0.702	-0.805	62.483	-0.035	-0.035	0.000	0.000	0.000	0.000
273	X	282	LEU	0	-0.010	0.003	60.372	-0.002	-0.002	0.000	0.000	0.000	0.000
274	X	283	MET	0	0.010	0.009	62.701	-0.001	-0.001	0.000	0.000	0.000	0.000
275	X	284	GLN	0	-0.029	-0.001	63.328	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	285	CYS	0	-0.050	-0.023	58.861	-0.002	-0.002	0.000	0.000	0.000	0.000
277	X	286	GLU	-1	-0.801	-0.888	60.188	-0.044	-0.044	0.000	0.000	0.000	0.000
278	X	287	PHE	0	-0.003	-0.013	62.207	-0.001	-0.001	0.000	0.000	0.000	0.000
279	X	288	PHE	0	-0.026	-0.008	56.177	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	289	ALA	0	-0.009	-0.012	58.228	-0.001	-0.001	0.000	0.000	0.000	0.000
281	X	290	ALA	0	-0.040	-0.011	59.200	-0.002	-0.002	0.000	0.000	0.000	0.000
282	X	291	SER	0	-0.068	-0.048	61.088	0.002	0.002	0.000	0.000	0.000	0.000
283	X	292	GLU	-1	-0.823	-0.892	58.660	-0.052	-0.052	0.000	0.000	0.000	0.000
284	X	293	PRO	0	-0.007	0.003	55.382	0.000	0.000	0.000	0.000	0.000	0.000
285	X	294	VAL	0	0.019	0.009	51.690	-0.001	-0.001	0.000	0.000	0.000	0.000
286	X	295	PRO	0	-0.025	0.002	53.824	0.000	0.000	0.000	0.000	0.000	0.000
287	X	296	GLY	0	0.003	-0.016	52.634	-0.003	-0.003	0.000	0.000	0.000	0.000
288	X	297	LEU	0	-0.026	-0.016	50.991	-0.003	-0.003	0.000	0.000	0.000	0.000
289	X	298	LYS	1	0.756	0.830	54.355	0.052	0.052	0.000	0.000	0.000	0.000
290	X	299	GLU	-1	-0.787	-0.881	57.213	-0.051	-0.051	0.000	0.000	0.000	0.000
291	X	300	GLY	0	0.030	0.040	57.158	-0.003	-0.003	0.000	0.000	0.000	0.000
292	X	301	GLU	-1	-0.929	-0.963	50.540	-0.076	-0.076	0.000	0.000	0.000	0.000
293	X	302	LEU	0	-0.006	-0.004	53.131	-0.002	-0.002	0.000	0.000	0.000	0.000
294	X	303	SER	0	0.076	0.024	55.501	0.000	0.000	0.000	0.000	0.000	0.000
295	X	304	LYS	1	0.828	0.922	50.735	0.071	0.071	0.000	0.000	0.000	0.000
296	X	305	TYR	0	-0.052	-0.038	48.330	0.000	0.000	0.000	0.000	0.000	0.000
297	X	306	PHE	0	0.040	0.013	54.770	0.000	0.000	0.000	0.000	0.000	0.000
298	X	307	LEU	0	-0.012	0.017	58.136	0.002	0.002	0.000	0.000	0.000	0.000
299	X	308	ARG	1	0.977	0.988	50.813	0.062	0.062	0.000	0.000	0.000	0.000
300	X	309	ASN	0	-0.036	-0.029	56.325	-0.001	-0.001	0.000	0.000	0.000	0.000
301	X	310	ARG	1	0.785	0.849	59.504	0.041	0.041	0.000	0.000	0.000	0.000
302	X	311	GLN	0	-0.020	-0.018	60.532	0.000	0.000	0.000	0.000	0.000	0.000
303	X	312	LEU	0	0.012	0.011	59.111	0.001	0.001	0.000	0.000	0.000	0.000
304	X	313	LEU	0	0.039	0.012	62.592	0.001	0.001	0.000	0.000	0.000	0.000
305	X	314	ASP	-1	-0.839	-0.925	64.671	-0.036	-0.036	0.000	0.000	0.000	0.000
306	X	315	LEU	0	-0.070	-0.046	65.388	0.001	0.001	0.000	0.000	0.000	0.000
307	X	316	LEU	0	0.056	0.036	64.038	0.001	0.001	0.000	0.000	0.000	0.000
308	X	317	ILE	0	-0.050	-0.012	67.590	0.002	0.002	0.000	0.000	0.000	0.000
309	X	318	LEU	0	-0.118	-0.047	70.380	0.001	0.001	0.000	0.000	0.000	0.000
310	X	319	GLU	-1	-1.035	-1.014	68.446	-0.031	-0.031	0.000	0.000	0.000	0.000

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