FMO DATABASE

FMODB ID: 5J24Z

Calculation Name: 3BHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BHS

Chain ID: A

ChEMBL ID:

UniProt ID: Q82X47

Base Structure: X-ray

Registration Date: 2023-09-21

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5804849.415472
FMO2-HF: Nuclear repulsion	5666846.770104
FMO2-HF: Total energy	-138002.645368
FMO2-MP2: Total energy	-138409.275535

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)

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

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.
-2.049	1.148	0.041	-1.066	-2.171	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.012

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	GLU	-1	-0.861	-0.946	3.368	-2.310	0.310	0.028	-0.960	-1.688	0.004
4	A	11	ALA	0	0.001	0.004	4.129	0.521	0.697	-0.001	-0.015	-0.160	0.000
5	A	12	ARG	1	0.809	0.872	6.211	-0.853	-0.853	0.000	0.000	0.000	0.000
6	A	13	LEU	0	0.050	0.037	3.417	-0.516	-0.115	0.014	-0.091	-0.323	0.000
7	A	14	VAL	0	0.010	0.007	5.795	-0.305	-0.305	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.034	-0.012	8.594	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.021	0.001	8.382	0.066	0.066	0.000	0.000	0.000	0.000
10	A	17	TYR	0	0.028	0.011	9.696	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	18	ASN	0	-0.026	-0.021	11.390	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.002	0.013	12.988	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	20	SER	0	0.000	-0.024	14.095	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.015	0.006	15.574	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.027	-0.032	17.804	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	23	ILE	0	-0.014	-0.006	17.487	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.040	0.029	19.846	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.037	-0.014	21.638	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.058	-0.011	23.661	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.022	0.004	22.590	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.037	0.008	24.916	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.007	-0.004	27.484	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.005	-0.001	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.006	-0.019	27.546	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.019	0.021	30.737	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.021	-0.031	32.499	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.040	0.007	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	35	MET	0	0.016	-0.005	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.057	-0.005	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	37	PHE	0	-0.006	-0.002	39.102	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.010	0.015	41.627	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	39	ARG	1	0.741	0.832	43.827	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.731	0.820	46.059	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	41	TYR	0	0.050	0.037	40.941	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.087	0.052	40.279	0.003	0.003	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.020	-0.008	39.014	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.008	-0.027	38.772	0.001	0.001	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.009	0.009	37.486	0.003	0.003	0.000	0.000	0.000	0.000
39	A	46	THR	0	-0.015	-0.010	34.535	0.004	0.004	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.008	-0.009	33.765	0.002	0.002	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.016	-0.005	34.277	0.002	0.002	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.009	-0.021	30.058	0.006	0.006	0.000	0.000	0.000	0.000
43	A	50	TYR	0	-0.005	-0.006	28.143	0.006	0.006	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.021	-0.006	29.744	0.003	0.003	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.005	0.010	29.040	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.006	0.000	24.585	0.007	0.007	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.004	-0.005	25.674	0.006	0.006	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.065	-0.034	27.016	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.010	-0.014	26.363	0.002	0.002	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.004	0.007	20.378	0.009	0.009	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.007	-0.005	21.847	0.011	0.011	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.023	0.016	23.175	0.001	0.001	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.018	-0.030	18.600	0.005	0.005	0.000	0.000	0.000	0.000
54	A	61	ILE	0	0.022	0.010	17.559	0.010	0.010	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.022	-0.005	19.800	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	LEU	0	0.003	-0.004	22.378	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.888	0.943	17.617	-0.256	-0.256	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.017	0.007	18.050	0.008	0.008	0.000	0.000	0.000	0.000
59	A	66	ASN	0	-0.119	-0.072	19.095	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.005	0.001	20.232	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	68	ILE	0	-0.036	-0.005	21.092	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.047	-0.035	22.817	0.009	0.009	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.122	0.050	20.475	0.010	0.010	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.023	0.002	15.866	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.034	0.018	16.776	0.012	0.012	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.022	0.000	12.840	0.046	0.046	0.000	0.000	0.000	0.000
67	A	74	THR	0	0.009	-0.001	10.450	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.049	0.019	13.050	0.041	0.041	0.000	0.000	0.000	0.000
69	A	76	HIS	0	-0.032	-0.001	11.946	0.033	0.033	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.021	-0.033	9.224	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.026	0.007	8.887	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.826	-0.910	8.666	1.153	1.153	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.014	0.001	11.655	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.047	-0.022	13.923	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.022	0.029	13.329	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	83	TYR	0	0.015	-0.004	13.321	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.005	0.002	17.674	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.832	-0.955	17.698	0.199	0.199	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.002	0.002	17.455	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.035	0.024	22.113	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.019	0.005	23.886	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.016	0.005	24.815	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.079	-0.031	26.290	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.021	0.003	28.470	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.031	-0.012	27.734	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.026	-0.001	29.205	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.012	0.002	32.640	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	95	MET	0	-0.032	-0.018	34.161	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.053	0.022	35.353	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	97	ALA	0	-0.034	0.000	37.087	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.000	0.003	38.710	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.017	0.035	38.000	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.025	0.018	40.627	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.781	0.847	43.446	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.007	0.009	39.142	0.000	0.000	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.893	0.944	42.880	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.043	0.021	38.437	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.016	-0.017	38.388	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	GLN	0	-0.020	-0.026	37.863	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.071	0.028	35.206	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.028	0.019	33.252	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.012	-0.015	33.466	0.004	0.004	0.000	0.000	0.000	0.000
103	A	110	LEU	0	0.004	0.002	34.212	0.003	0.003	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.005	0.002	29.792	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.029	-0.024	30.535	0.007	0.007	0.000	0.000	0.000	0.000
106	A	113	PHE	0	-0.007	-0.005	31.688	0.002	0.002	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.014	0.000	29.836	0.003	0.003	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.003	0.011	25.556	0.008	0.008	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.009	0.001	27.263	0.010	0.010	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.021	-0.001	28.664	0.004	0.004	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.043	-0.036	21.725	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.005	0.001	22.336	0.007	0.007	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.025	0.002	25.279	0.007	0.007	0.000	0.000	0.000	0.000
114	A	121	ASN	0	0.029	-0.009	27.571	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.764	-0.842	20.848	0.239	0.239	0.000	0.000	0.000	0.000
116	A	123	TRP	0	0.009	0.004	22.663	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.019	-0.023	24.431	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.027	-0.001	27.043	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.034	-0.017	21.864	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.896	-0.944	19.947	0.265	0.265	0.000	0.000	0.000	0.000
121	A	128	ASN	0	-0.037	-0.007	22.572	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.028	0.020	25.617	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	130	SER	0	-0.073	-0.040	26.943	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.026	-0.002	28.870	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	132	LEU	0	-0.065	-0.038	30.266	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.058	-0.049	27.306	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.923	-0.959	26.227	0.148	0.148	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.003	-0.013	25.877	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.059	-0.018	25.616	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.018	-0.015	23.488	0.013	0.013	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.769	-0.904	24.102	0.152	0.152	0.000	0.000	0.000	0.000
132	A	139	SER	0	-0.039	-0.028	20.857	0.010	0.010	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.017	0.017	20.469	0.024	0.024	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.022	0.024	22.522	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.063	-0.029	25.015	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.025	-0.015	28.074	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	144	ALA	0	0.038	0.014	25.053	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	145	ILE	0	0.003	0.004	22.473	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	146	HIS	0	0.034	0.022	26.308	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.020	0.006	30.075	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.050	0.024	29.621	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.051	0.020	30.860	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.041	-0.021	32.083	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.033	-0.041	35.229	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.062	0.042	33.922	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.023	0.000	35.956	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.038	-0.017	37.522	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.007	0.006	39.570	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.018	0.008	37.814	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	157	SER	0	-0.031	-0.045	40.897	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.028	-0.014	43.294	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.009	0.029	43.577	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.022	-0.019	42.269	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.015	0.013	45.985	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.039	-0.028	48.097	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.013	-0.028	51.846	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.031	0.016	54.210	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.024	0.001	47.315	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.895	0.949	50.703	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.023	0.005	52.423	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.051	-0.010	51.504	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.042	0.023	51.512	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.011	-0.006	45.515	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.862	-0.913	48.548	0.027	0.027	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.033	-0.035	45.489	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.803	-0.915	46.558	0.025	0.025	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.041	0.007	46.290	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.082	-0.023	43.821	0.001	0.001	0.000	0.000	0.000	0.000
169	A	176	SER	0	0.012	0.007	42.548	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.756	-0.882	41.385	0.042	0.042	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.808	0.886	41.051	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.002	-0.004	37.580	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.006	0.003	36.781	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	MET	0	-0.007	-0.011	36.501	0.005	0.005	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.015	0.010	32.889	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.012	0.001	32.138	0.004	0.004	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.028	-0.031	31.579	0.007	0.007	0.000	0.000	0.000	0.000
178	A	185	MET	0	0.010	-0.013	31.800	0.005	0.005	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.003	0.013	27.082	0.005	0.005	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.010	-0.001	27.122	0.011	0.011	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.007	-0.023	27.295	0.012	0.012	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.077	-0.036	24.996	0.008	0.008	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.024	0.010	21.942	0.005	0.005	0.000	0.000	0.000	0.000
184	A	191	TRP	0	0.017	0.009	22.454	0.018	0.018	0.000	0.000	0.000	0.000
185	A	192	PRO	0	-0.020	-0.021	22.131	0.019	0.019	0.000	0.000	0.000	0.000
186	A	193	SER	0	0.018	0.014	18.157	0.013	0.013	0.000	0.000	0.000	0.000
187	A	194	PHE	0	0.014	0.004	18.557	0.037	0.037	0.000	0.000	0.000	0.000
188	A	195	ALA	0	-0.040	-0.021	20.252	0.018	0.018	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.004	-0.011	16.460	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.008	0.007	15.230	0.054	0.054	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.011	-0.001	13.628	0.097	0.097	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.027	0.006	14.867	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	200	PRO	0	0.002	-0.003	12.466	0.075	0.075	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.029	0.002	10.536	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.809	-0.888	11.164	0.512	0.512	0.000	0.000	0.000	0.000
196	A	203	GLN	0	0.054	0.027	14.696	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	204	MET	0	0.010	0.045	15.500	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.041	0.007	17.198	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	206	GLN	0	-0.018	-0.014	20.368	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.040	0.005	19.841	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	208	ILE	0	-0.036	-0.007	19.649	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	209	VAL	0	0.000	0.002	22.609	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	210	ASN	0	-0.026	-0.033	25.294	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	211	THR	0	-0.014	-0.022	24.065	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	212	LEU	0	0.021	0.017	25.324	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.020	-0.001	28.308	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.035	0.018	29.956	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.001	0.015	28.231	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.031	-0.011	31.810	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	217	GLY	0	0.015	0.007	34.300	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.021	0.013	35.022	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.025	-0.016	35.011	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.015	-0.004	37.623	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	221	ALA	0	0.008	0.007	39.988	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	222	THR	0	-0.012	-0.017	39.131	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	223	TYR	0	-0.010	-0.009	41.668	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	224	PHE	0	-0.015	-0.014	43.659	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.006	0.004	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.001	-0.015	45.080	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.005	-0.006	47.055	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.053	-0.005	49.475	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.012	-0.026	47.085	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	HIS	0	-0.059	-0.007	48.025	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.897	0.944	52.797	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.019	0.007	53.344	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.898	0.950	51.796	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	234	ALA	0	0.031	0.016	46.238	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	SER	0	-0.016	-0.013	46.046	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.003	-0.013	42.405	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.101	0.047	42.115	0.002	0.002	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.762	-0.839	41.249	0.050	0.050	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.035	-0.027	39.102	0.003	0.003	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.018	0.017	37.884	0.003	0.003	0.000	0.000	0.000	0.000
234	A	241	ASN	0	-0.023	-0.003	36.276	0.008	0.008	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.035	0.011	36.153	0.006	0.006	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.024	0.013	35.783	0.003	0.003	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.017	-0.009	30.706	0.005	0.005	0.000	0.000	0.000	0.000
238	A	245	ALA	0	0.003	-0.001	32.060	0.009	0.009	0.000	0.000	0.000	0.000
239	A	246	GLY	0	-0.017	-0.009	32.756	0.003	0.003	0.000	0.000	0.000	0.000
240	A	247	GLY	0	0.030	0.014	28.683	0.006	0.006	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.055	-0.023	28.289	0.011	0.011	0.000	0.000	0.000	0.000
242	A	249	ALA	0	-0.007	0.008	29.620	0.008	0.008	0.000	0.000	0.000	0.000
243	A	250	ILE	0	-0.048	-0.013	26.835	0.001	0.001	0.000	0.000	0.000	0.000
244	A	251	GLY	0	0.045	0.013	25.553	0.010	0.010	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.017	-0.021	24.678	0.014	0.014	0.000	0.000	0.000	0.000
246	A	253	VAL	0	0.044	0.025	25.352	0.011	0.011	0.000	0.000	0.000	0.000
247	A	254	CYS	0	-0.036	-0.002	22.960	0.005	0.005	0.000	0.000	0.000	0.000
248	A	255	ASN	0	0.026	0.019	19.744	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.009	0.004	22.389	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.012	0.020	24.978	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.035	0.022	27.263	0.005	0.005	0.000	0.000	0.000	0.000
252	A	259	PRO	0	0.066	0.019	29.123	0.000	0.000	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.007	-0.003	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.019	0.009	33.117	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	262	ALA	0	0.055	0.028	29.438	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	PHE	0	-0.023	-0.004	31.407	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	264	VAL	0	0.005	-0.015	34.277	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	ILE	0	0.044	0.027	31.582	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.043	0.016	34.023	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	LEU	0	-0.095	-0.032	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.013	-0.009	37.486	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.041	0.023	35.685	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.000	-0.006	36.737	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	271	ALA	0	-0.015	-0.014	38.652	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.023	-0.009	38.874	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	273	SER	0	0.010	-0.014	38.207	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	274	VAL	0	-0.018	-0.013	40.270	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.002	-0.002	43.427	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	276	GLY	0	0.022	0.001	42.940	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	PHE	0	0.023	0.009	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	VAL	0	-0.047	-0.006	45.030	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	279	PHE	0	-0.038	-0.026	47.859	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	280	ILE	0	-0.032	-0.016	44.178	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	GLN	0	0.042	0.013	43.920	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	PRO	0	0.080	0.046	46.659	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	MET	0	-0.038	0.001	49.528	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.009	-0.004	44.967	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.883	-0.930	49.118	0.039	0.039	0.000	0.000	0.000	0.000
279	A	286	SER	0	-0.070	-0.047	50.493	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.887	0.917	53.173	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	288	ALA	0	-0.015	0.001	49.708	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.874	0.956	50.781	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	290	THR	0	-0.013	-0.007	45.298	0.001	0.001	0.000	0.000	0.000	0.000
284	A	291	ILE	0	0.037	0.021	45.890	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	ASP	-1	-0.753	-0.846	40.624	0.066	0.066	0.000	0.000	0.000	0.000
286	A	293	THR	0	-0.037	-0.052	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	CYS	0	-0.031	0.003	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	295	GLY	0	0.013	0.028	39.422	0.002	0.002	0.000	0.000	0.000	0.000
289	A	296	VAL	0	-0.037	-0.025	35.724	0.004	0.004	0.000	0.000	0.000	0.000
290	A	297	HIS	0	0.029	0.011	36.807	0.007	0.007	0.000	0.000	0.000	0.000
291	A	298	ASN	0	-0.020	-0.005	38.834	0.002	0.002	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.024	0.023	33.551	0.002	0.002	0.000	0.000	0.000	0.000
293	A	300	HIS	1	0.840	0.903	30.786	-0.098	-0.098	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.053	0.021	33.646	0.005	0.005	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.013	-0.006	35.731	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	PRO	0	0.013	0.002	34.216	0.002	0.002	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.060	0.033	31.767	0.005	0.005	0.000	0.000	0.000	0.000
298	A	305	LEU	0	-0.016	-0.022	32.455	0.005	0.005	0.000	0.000	0.000	0.000
299	A	306	LEU	0	-0.033	0.001	34.796	0.000	0.000	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.042	0.024	30.984	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	GLY	0	0.047	0.025	30.568	0.004	0.004	0.000	0.000	0.000	0.000
302	A	309	PHE	0	0.001	-0.022	31.597	0.001	0.001	0.000	0.000	0.000	0.000
303	A	310	SER	0	-0.068	-0.042	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	311	ALA	0	0.058	0.016	29.412	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	312	ILE	0	-0.040	-0.008	31.082	0.000	0.000	0.000	0.000	0.000	0.000
306	A	313	LEU	0	-0.061	-0.026	33.931	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.051	-0.020	29.743	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	315	VAL	0	0.005	0.005	27.730	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	PRO	0	-0.014	-0.005	30.400	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	317	GLY	0	0.021	-0.004	31.639	0.005	0.005	0.000	0.000	0.000	0.000
311	A	318	ILE	0	0.044	0.037	28.797	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	ALA	0	-0.018	0.009	32.068	0.001	0.001	0.000	0.000	0.000	0.000
313	A	320	VAL	0	0.033	0.001	35.269	0.000	0.000	0.000	0.000	0.000	0.000
314	A	321	ALA	0	0.080	0.076	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.008	-0.027	28.944	0.006	0.006	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.030	-0.036	32.075	0.000	0.000	0.000	0.000	0.000	0.000
317	A	324	THR	0	-0.015	-0.011	33.701	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	325	GLY	0	0.072	0.026	30.689	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.050	-0.013	31.620	0.000	0.000	0.000	0.000	0.000	0.000
320	A	327	GLY	0	-0.012	-0.005	33.433	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	328	ILE	0	0.005	-0.001	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	329	THR	0	0.007	0.014	30.588	0.001	0.001	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.043	-0.019	32.556	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	331	ALA	0	-0.003	0.007	36.035	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	332	LEU	0	0.012	-0.003	31.374	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.006	0.002	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	334	LEU	0	-0.037	-0.019	35.071	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	335	ILE	0	-0.003	0.002	38.396	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.024	0.017	35.830	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	337	GLY	0	0.049	0.021	36.908	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	338	VAL	0	-0.034	-0.027	38.232	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	339	ILE	0	-0.028	-0.012	39.326	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	340	ALA	0	0.024	0.009	37.059	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	341	GLY	0	0.012	-0.003	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	ALA	0	-0.025	-0.014	42.016	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.009	-0.005	39.496	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	344	ILE	0	0.034	0.022	38.030	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.845	0.940	42.293	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	346	LEU	0	-0.036	-0.011	45.306	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	347	THR	0	-0.060	-0.031	42.362	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.000	-0.005	45.626	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	349	THR	0	0.004	-0.001	46.790	0.002	0.002	0.000	0.000	0.000	0.000
343	A	350	THR	0	0.013	0.021	46.347	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	LYS	1	0.937	0.969	48.853	-0.022	-0.022	0.000	0.000	0.000	0.000
345	A	352	GLN	0	-0.010	-0.013	50.706	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	353	ALA	0	0.000	0.007	47.938	0.000	0.000	0.000	0.000	0.000	0.000
347	A	354	TYR	0	-0.009	-0.012	45.122	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.737	-0.792	46.809	0.024	0.024	0.000	0.000	0.000	0.000
349	A	356	ASP	-1	-0.708	-0.840	43.334	0.033	0.033	0.000	0.000	0.000	0.000
350	A	357	SER	0	-0.061	-0.055	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	358	HIS	0	-0.095	-0.057	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	359	GLU	-1	-0.894	-0.957	43.525	0.033	0.033	0.000	0.000	0.000	0.000
353	A	360	PHE	0	-0.046	-0.008	39.776	0.000	0.000	0.000	0.000	0.000	0.000
354	A	361	ILE	0	-0.025	-0.009	45.388	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	362	HIS	0	-0.020	-0.024	47.163	0.001	0.001	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.026	0.028	45.790	0.000	0.000	0.000	0.000	0.000	0.000
357	A	364	ALA	0	-0.009	0.000	50.140	0.000	0.000	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.073	0.039	52.539	0.001	0.001	0.000	0.000	0.000	0.000
359	A	366	PRO	0	0.020	0.008	52.956	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	367	GLU	-1	-0.909	-0.970	54.921	0.018	0.018	0.000	0.000	0.000	0.000
361	A	368	ASP	-1	-0.850	-0.919	56.898	0.013	0.013	0.000	0.000	0.000	0.000
362	A	369	GLU	-1	-0.783	-0.848	52.832	0.022	0.022	0.000	0.000	0.000	0.000
363	A	370	HIS	1	0.830	0.903	57.371	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	371	LYS	1	0.817	0.910	60.191	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	372	ALA	0	0.052	0.006	62.098	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	373	GLU	-1	-0.848	-0.909	62.199	0.017	0.017	0.000	0.000	0.000	0.000
367	A	374	ARG	1	0.943	0.958	65.052	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	375	LEU	0	0.056	0.038	65.537	0.000	0.000	0.000	0.000	0.000	0.000
369	A	376	VAL	0	0.004	0.017	67.765	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.037	-0.018	69.120	0.000	0.000	0.000	0.000	0.000	0.000
371	A	378	GLU	-1	-0.939	-0.954	71.217	0.010	0.010	0.000	0.000	0.000	0.000
372	A	379	ALA	0	0.060	0.030	72.698	0.000	0.000	0.000	0.000	0.000	0.000
373	A	380	LYS	1	0.904	0.933	72.106	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	381	THR	0	-0.047	-0.028	75.345	0.000	0.000	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.932	-0.956	77.308	0.008	0.008	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.053	-0.041	77.331	0.000	0.000	0.000	0.000	0.000	0.000
377	A	384	GLN	0	-0.050	-0.027	80.202	0.000	0.000	0.000	0.000	0.000	0.000
378	A	385	GLY	0	-0.004	0.013	81.658	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	LEU	0	-0.095	-0.030	83.418	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)