FMO DATABASE

FMODB ID: YVZJ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5818532.465168
FMO2-HF: Nuclear repulsion	5680529.464277
FMO2-HF: Total energy	-138003.00089
FMO2-MP2: Total energy	-138409.459199

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.
-2.244	0.409	0.004	-0.892	-1.766	0.003

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 : 0.048 / q_NPA : 0.013

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	-0.881	-0.950	3.758	-2.473	-0.257	0.001	-0.827	-1.391	0.003
4	A	11	ALA	0	0.014	0.009	4.444	0.375	0.527	-0.001	-0.012	-0.139	0.000
5	A	12	ARG	1	0.835	0.896	6.349	-0.958	-0.958	0.000	0.000	0.000	0.000
6	A	13	LEU	0	0.049	0.042	3.544	-0.484	-0.199	0.004	-0.053	-0.236	0.000
7	A	14	VAL	0	0.019	0.006	6.044	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.024	-0.003	8.863	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.014	-0.015	7.951	0.110	0.110	0.000	0.000	0.000	0.000
10	A	17	TYR	0	0.009	0.002	9.876	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	18	ASN	0	-0.033	-0.027	11.542	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.009	0.003	12.971	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	20	SER	0	0.024	0.006	14.232	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.044	-0.011	15.582	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.014	-0.019	17.975	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	23	ILE	0	-0.010	-0.003	17.676	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.055	0.028	19.936	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.008	0.008	21.732	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.041	-0.006	23.665	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.036	-0.009	22.592	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.015	-0.010	24.756	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.034	-0.017	27.514	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.006	0.000	28.138	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.010	-0.019	27.614	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.002	0.018	30.632	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.022	-0.031	32.421	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.035	0.009	33.574	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	35	MET	0	0.017	0.001	33.255	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.069	-0.021	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	37	PHE	0	-0.009	-0.001	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.013	0.031	41.646	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	39	ARG	1	0.716	0.803	43.899	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.724	0.820	46.466	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	41	TYR	0	0.010	0.011	40.839	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.086	0.052	40.222	0.003	0.003	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.022	-0.011	38.844	0.001	0.001	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.013	-0.022	38.452	0.001	0.001	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.011	0.010	37.280	0.003	0.003	0.000	0.000	0.000	0.000
39	A	46	THR	0	0.002	0.000	34.248	0.003	0.003	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.012	-0.019	33.485	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.013	-0.005	34.133	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.008	-0.021	29.804	0.005	0.005	0.000	0.000	0.000	0.000
43	A	50	TYR	0	0.004	-0.005	28.142	0.005	0.005	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.020	-0.001	29.529	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	VAL	0	0.002	0.012	28.884	0.002	0.002	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.000	-0.006	24.350	0.006	0.006	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.018	-0.014	25.536	0.005	0.005	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.052	-0.034	26.932	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.001	-0.013	26.360	0.001	0.001	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.007	0.009	20.394	0.009	0.009	0.000	0.000	0.000	0.000
51	A	58	PRO	0	-0.001	-0.006	21.695	0.009	0.009	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.018	0.013	22.984	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.000	-0.044	18.547	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	ILE	0	0.020	0.013	17.501	0.008	0.008	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.014	-0.003	19.616	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.010	-0.002	22.199	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.891	0.951	17.836	-0.241	-0.241	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.012	0.002	17.921	0.008	0.008	0.000	0.000	0.000	0.000
59	A	66	ASN	0	-0.113	-0.065	18.937	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.008	-0.002	20.372	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	68	ILE	0	-0.038	-0.011	21.283	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.041	-0.033	23.288	0.007	0.007	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.101	0.040	20.808	0.010	0.010	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.034	0.002	15.906	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.034	0.014	16.830	0.012	0.012	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.022	-0.005	12.991	0.049	0.049	0.000	0.000	0.000	0.000
67	A	74	THR	0	0.004	0.002	10.505	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.051	0.013	13.110	0.035	0.035	0.000	0.000	0.000	0.000
69	A	76	HIS	0	-0.047	-0.005	11.767	0.022	0.022	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.026	-0.028	9.340	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.028	0.012	8.817	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.830	-0.915	8.853	1.060	1.060	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.000	0.002	11.906	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.050	-0.014	14.117	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.019	0.012	13.236	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	83	TYR	0	0.016	0.002	13.882	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.003	0.009	18.177	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.829	-0.956	17.446	0.182	0.182	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.004	0.004	17.820	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.042	0.025	22.427	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.028	-0.001	23.967	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.013	0.006	24.822	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.070	-0.036	26.579	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.028	0.016	28.734	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.015	-0.003	27.841	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.038	-0.007	29.300	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.008	-0.004	32.667	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	95	MET	0	-0.053	-0.016	34.062	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.060	0.016	35.167	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	97	ALA	0	-0.019	0.011	36.978	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	98	VAL	0	-0.010	-0.007	38.652	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.024	0.029	37.960	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.017	0.019	40.536	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.781	0.851	43.288	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.015	0.023	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.877	0.948	42.495	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.033	0.008	38.487	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	PHE	0	0.011	-0.011	38.050	0.002	0.002	0.000	0.000	0.000	0.000
99	A	106	GLN	0	-0.022	-0.019	37.650	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.025	0.000	35.043	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.032	0.023	33.111	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.015	-0.015	33.370	0.003	0.003	0.000	0.000	0.000	0.000
103	A	110	LEU	0	-0.002	0.001	33.967	0.002	0.002	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.004	0.001	29.642	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.017	-0.016	30.227	0.006	0.006	0.000	0.000	0.000	0.000
106	A	113	PHE	0	-0.007	-0.011	31.681	0.002	0.002	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.025	-0.002	29.898	0.003	0.003	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.004	0.016	25.342	0.007	0.007	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.019	-0.001	27.159	0.010	0.010	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.012	0.002	28.776	0.004	0.004	0.000	0.000	0.000	0.000
111	A	118	TYR	0	-0.032	-0.033	21.807	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.009	0.007	22.599	0.008	0.008	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.014	-0.001	25.376	0.007	0.007	0.000	0.000	0.000	0.000
114	A	121	ASN	0	0.027	-0.012	28.050	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.766	-0.843	21.049	0.231	0.231	0.000	0.000	0.000	0.000
116	A	123	TRP	0	0.002	0.002	22.923	0.001	0.001	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.014	-0.012	24.631	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.027	-0.002	26.793	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.036	-0.012	21.691	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.879	-0.944	19.617	0.269	0.269	0.000	0.000	0.000	0.000
121	A	128	ASN	0	-0.027	-0.013	22.142	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.036	0.023	25.620	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	130	SER	0	-0.052	-0.036	26.998	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.028	-0.003	28.891	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	132	LEU	0	-0.067	-0.035	30.242	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.041	-0.039	27.053	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.938	-0.962	26.062	0.157	0.157	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.003	-0.009	25.618	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.059	-0.024	25.565	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.039	-0.025	23.359	0.018	0.018	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.745	-0.876	24.243	0.149	0.149	0.000	0.000	0.000	0.000
132	A	139	SER	0	-0.033	-0.033	20.893	0.006	0.006	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.022	0.034	20.533	0.024	0.024	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.021	0.018	22.737	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.053	-0.044	25.182	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.023	-0.006	28.417	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	144	ALA	0	0.015	-0.003	25.358	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.013	0.001	22.707	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	146	HIS	0	0.025	0.012	26.270	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.037	0.014	30.197	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.028	0.012	29.926	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.054	0.020	31.108	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.029	-0.007	32.404	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.016	-0.037	35.608	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.057	0.050	34.105	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.032	0.004	36.220	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.049	-0.025	37.811	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.021	0.012	39.823	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.008	-0.002	37.997	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	157	SER	0	-0.035	-0.040	41.191	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.010	-0.003	43.603	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.001	0.033	43.916	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.037	-0.027	42.582	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.036	-0.003	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.036	-0.036	48.283	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.024	-0.031	51.898	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.038	0.017	54.349	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.037	0.020	47.424	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.907	0.953	50.791	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.041	0.002	52.442	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.028	-0.019	51.513	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.027	0.024	51.468	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	ILE	0	0.018	0.007	45.376	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.865	-0.910	48.373	0.024	0.024	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.036	-0.031	45.583	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.788	-0.901	46.571	0.022	0.022	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.051	0.020	46.054	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.105	-0.038	43.844	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	SER	0	0.019	0.005	42.410	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.763	-0.886	41.230	0.039	0.039	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.817	0.889	40.888	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	179	PHE	0	-0.003	-0.004	37.428	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.010	0.006	36.678	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	MET	0	0.001	-0.007	36.442	0.005	0.005	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.008	0.007	33.286	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.027	0.011	32.204	0.003	0.003	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.028	-0.032	31.538	0.007	0.007	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.014	-0.022	31.821	0.005	0.005	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.008	0.003	27.215	0.005	0.005	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.009	0.000	27.225	0.010	0.010	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.027	-0.036	27.373	0.013	0.013	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.061	-0.029	25.253	0.008	0.008	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.023	0.013	22.277	0.005	0.005	0.000	0.000	0.000	0.000
184	A	191	TRP	0	0.022	0.008	22.505	0.016	0.016	0.000	0.000	0.000	0.000
185	A	192	PRO	0	-0.022	-0.024	22.137	0.018	0.018	0.000	0.000	0.000	0.000
186	A	193	SER	0	0.003	0.009	18.277	0.015	0.015	0.000	0.000	0.000	0.000
187	A	194	PHE	0	0.029	0.005	18.546	0.034	0.034	0.000	0.000	0.000	0.000
188	A	195	ALA	0	-0.034	-0.014	20.521	0.018	0.018	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.005	-0.021	16.376	0.002	0.002	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.008	0.005	15.339	0.058	0.058	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.003	0.009	13.882	0.082	0.082	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.037	0.003	14.950	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	200	PRO	0	0.008	0.001	12.591	0.075	0.075	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.032	0.007	10.970	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.818	-0.899	11.230	0.580	0.580	0.000	0.000	0.000	0.000
196	A	203	GLN	0	0.036	0.023	14.881	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	204	MET	0	0.012	0.047	15.296	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.036	-0.002	17.232	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	206	GLN	0	-0.030	-0.018	20.451	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.033	0.001	19.934	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	208	ILE	0	-0.031	-0.003	19.903	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	209	VAL	0	0.009	0.008	22.806	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	210	ASN	0	-0.020	-0.039	25.451	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	211	THR	0	-0.008	-0.017	24.352	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	212	LEU	0	0.016	0.013	25.517	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.009	0.003	28.504	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.030	0.017	30.134	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.003	0.015	28.305	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.040	-0.007	32.135	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	217	GLY	0	0.028	0.016	34.571	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.021	0.014	34.862	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.016	-0.012	35.090	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.023	-0.012	37.679	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	221	ALA	0	-0.005	-0.003	40.049	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	222	THR	0	-0.024	-0.026	39.182	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	223	TYR	0	-0.002	-0.004	41.741	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	224	PHE	0	-0.001	-0.007	43.769	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	225	LEU	0	-0.001	0.006	43.815	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	226	SER	0	-0.003	-0.016	44.990	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.003	-0.011	46.989	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.037	-0.004	49.518	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.003	-0.015	47.449	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	HIS	0	-0.075	-0.030	47.751	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.881	0.937	52.638	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.024	0.012	53.432	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.899	0.948	51.445	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	234	ALA	0	0.032	0.020	45.887	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	SER	0	-0.040	-0.029	46.222	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.010	-0.008	42.612	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.078	0.046	42.094	0.002	0.002	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.732	-0.817	41.079	0.047	0.047	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.037	-0.028	39.356	0.004	0.004	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.023	0.010	37.810	0.003	0.003	0.000	0.000	0.000	0.000
234	A	241	ASN	0	-0.032	-0.007	36.244	0.008	0.008	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.020	0.009	36.010	0.005	0.005	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.031	0.005	36.159	0.004	0.004	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.012	-0.004	30.639	0.005	0.005	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.008	-0.004	31.974	0.008	0.008	0.000	0.000	0.000	0.000
239	A	246	GLY	0	-0.012	-0.004	32.978	0.004	0.004	0.000	0.000	0.000	0.000
240	A	247	GLY	0	0.032	0.010	28.772	0.007	0.007	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.029	-0.003	28.129	0.012	0.012	0.000	0.000	0.000	0.000
242	A	249	ALA	0	-0.013	0.014	29.694	0.008	0.008	0.000	0.000	0.000	0.000
243	A	250	ILE	0	-0.031	-0.015	26.954	0.003	0.003	0.000	0.000	0.000	0.000
244	A	251	GLY	0	0.054	0.022	25.531	0.010	0.010	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.024	-0.023	24.704	0.014	0.014	0.000	0.000	0.000	0.000
246	A	253	VAL	0	0.029	0.015	25.614	0.010	0.010	0.000	0.000	0.000	0.000
247	A	254	CYS	0	-0.046	-0.015	23.031	0.006	0.006	0.000	0.000	0.000	0.000
248	A	255	ASN	0	0.038	0.034	19.643	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.022	0.000	22.215	0.005	0.005	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.003	0.017	24.849	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.046	0.034	27.207	0.007	0.007	0.000	0.000	0.000	0.000
252	A	259	PRO	0	0.049	0.014	28.926	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.007	-0.006	30.756	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.020	0.013	33.120	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	262	ALA	0	0.041	0.020	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	PHE	0	-0.002	0.002	31.449	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	264	VAL	0	-0.004	-0.005	34.398	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	265	ILE	0	0.018	0.008	31.429	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.046	0.017	34.073	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	LEU	0	-0.089	-0.035	34.734	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.022	-0.010	37.514	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.052	0.023	35.714	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.011	0.006	36.752	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	271	ALA	0	-0.005	-0.012	38.713	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.025	-0.012	38.958	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	273	SER	0	-0.001	-0.015	38.394	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	274	VAL	0	-0.010	-0.008	40.458	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.001	-0.002	43.596	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	276	GLY	0	0.024	-0.002	42.967	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	PHE	0	0.019	-0.001	39.701	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	VAL	0	-0.038	-0.010	45.022	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	279	PHE	0	-0.045	-0.017	47.945	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	280	ILE	0	-0.016	-0.008	44.457	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	GLN	0	0.038	0.024	43.723	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	PRO	0	0.078	0.046	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	MET	0	-0.005	0.023	49.949	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.007	-0.014	45.234	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.887	-0.935	49.174	0.037	0.037	0.000	0.000	0.000	0.000
279	A	286	SER	0	-0.046	-0.047	50.562	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.853	0.914	53.363	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	288	ALA	0	0.003	0.005	49.720	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.875	0.960	50.807	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	290	THR	0	-0.014	-0.005	45.529	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	ILE	0	0.001	0.002	45.693	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	ASP	-1	-0.749	-0.855	40.590	0.062	0.062	0.000	0.000	0.000	0.000
286	A	293	THR	0	-0.034	-0.035	41.391	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	CYS	0	-0.013	0.008	38.288	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	295	GLY	0	0.017	0.030	39.539	0.001	0.001	0.000	0.000	0.000	0.000
289	A	296	VAL	0	-0.043	-0.030	35.702	0.004	0.004	0.000	0.000	0.000	0.000
290	A	297	HIS	0	0.044	0.015	36.692	0.007	0.007	0.000	0.000	0.000	0.000
291	A	298	ASN	0	-0.028	-0.007	38.658	0.003	0.003	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.024	0.027	33.738	0.002	0.002	0.000	0.000	0.000	0.000
293	A	300	HIS	1	0.826	0.896	30.679	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.061	0.035	33.607	0.005	0.005	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.016	-0.005	35.867	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	PRO	0	0.015	0.000	34.322	0.002	0.002	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.056	0.026	31.960	0.006	0.006	0.000	0.000	0.000	0.000
298	A	305	LEU	0	-0.018	-0.019	32.505	0.005	0.005	0.000	0.000	0.000	0.000
299	A	306	LEU	0	-0.039	-0.002	34.927	0.001	0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.044	0.029	30.992	0.001	0.001	0.000	0.000	0.000	0.000
301	A	308	GLY	0	0.045	0.020	30.782	0.005	0.005	0.000	0.000	0.000	0.000
302	A	309	PHE	0	0.007	-0.018	31.801	0.001	0.001	0.000	0.000	0.000	0.000
303	A	310	SER	0	-0.070	-0.041	31.517	0.000	0.000	0.000	0.000	0.000	0.000
304	A	311	ALA	0	0.065	0.022	29.328	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	312	ILE	0	-0.034	-0.015	30.944	0.000	0.000	0.000	0.000	0.000	0.000
306	A	313	LEU	0	-0.057	-0.024	34.022	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.061	-0.024	29.457	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	315	VAL	0	0.010	0.008	27.508	0.004	0.004	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.011	0.011	30.518	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	317	GLY	0	0.003	-0.004	31.712	0.006	0.006	0.000	0.000	0.000	0.000
311	A	318	ILE	0	0.020	0.009	28.454	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	319	ALA	0	0.003	0.010	31.706	0.000	0.000	0.000	0.000	0.000	0.000
313	A	320	VAL	0	0.022	0.005	34.857	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	321	ALA	0	0.075	0.065	30.063	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.002	-0.010	28.919	0.006	0.006	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.019	-0.026	31.866	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	324	THR	0	-0.013	-0.010	33.510	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	325	GLY	0	0.052	0.019	30.558	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.048	-0.013	31.473	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	GLY	0	-0.001	0.003	33.537	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	328	ILE	0	-0.004	-0.003	31.441	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	329	THR	0	0.016	0.010	30.632	0.000	0.000	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.042	-0.025	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	331	ALA	0	-0.007	0.002	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	332	LEU	0	0.000	-0.003	31.248	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.009	0.004	33.946	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	334	LEU	0	-0.024	-0.011	35.216	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	335	ILE	0	-0.008	-0.004	38.410	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.021	0.011	35.876	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	337	GLY	0	0.043	0.019	36.943	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	338	VAL	0	-0.035	-0.019	38.314	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	339	ILE	0	-0.025	-0.010	39.367	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	340	ALA	0	0.017	0.014	36.993	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	341	GLY	0	0.016	0.002	39.003	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	ALA	0	-0.025	-0.015	41.927	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.026	-0.015	39.342	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	344	ILE	0	0.012	0.008	37.926	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.869	0.943	42.102	-0.038	-0.038	0.000	0.000	0.000	0.000
339	A	346	LEU	0	-0.032	-0.002	44.736	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	347	THR	0	-0.056	-0.027	42.318	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	348	GLY	0	-0.001	-0.002	45.569	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	349	THR	0	-0.004	-0.010	46.603	0.002	0.002	0.000	0.000	0.000	0.000
343	A	350	THR	0	0.009	0.013	46.025	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	LYS	1	0.932	0.966	48.466	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	352	GLN	0	0.004	0.007	50.536	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	353	ALA	0	-0.012	-0.003	48.056	0.000	0.000	0.000	0.000	0.000	0.000
347	A	354	TYR	0	-0.002	-0.012	45.114	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.729	-0.786	46.780	0.021	0.021	0.000	0.000	0.000	0.000
349	A	356	ASP	-1	-0.726	-0.852	43.083	0.028	0.028	0.000	0.000	0.000	0.000
350	A	357	SER	0	-0.058	-0.062	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	358	HIS	0	-0.075	-0.048	48.634	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	359	GLU	-1	-0.867	-0.937	43.605	0.027	0.027	0.000	0.000	0.000	0.000
353	A	360	PHE	0	-0.032	-0.010	39.537	0.000	0.000	0.000	0.000	0.000	0.000
354	A	361	ILE	0	0.001	-0.003	45.430	0.000	0.000	0.000	0.000	0.000	0.000
355	A	362	HIS	0	-0.021	-0.026	47.191	0.001	0.001	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.008	0.028	45.715	0.000	0.000	0.000	0.000	0.000	0.000
357	A	364	ALA	0	-0.004	0.001	50.054	0.000	0.000	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.073	0.047	52.388	0.001	0.001	0.000	0.000	0.000	0.000
359	A	366	PRO	0	0.007	0.002	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	367	GLU	-1	-0.899	-0.966	54.725	0.016	0.016	0.000	0.000	0.000	0.000
361	A	368	ASP	-1	-0.810	-0.889	57.048	0.011	0.011	0.000	0.000	0.000	0.000
362	A	369	GLU	-1	-0.780	-0.849	52.780	0.019	0.019	0.000	0.000	0.000	0.000
363	A	370	HIS	1	0.826	0.908	57.091	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	371	LYS	1	0.790	0.885	60.249	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	372	ALA	0	0.036	0.008	62.117	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	373	GLU	-1	-0.827	-0.910	61.912	0.015	0.015	0.000	0.000	0.000	0.000
367	A	374	ARG	1	0.954	0.970	65.055	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	375	LEU	0	0.050	0.035	65.664	0.000	0.000	0.000	0.000	0.000	0.000
369	A	376	VAL	0	-0.014	-0.002	67.550	0.000	0.000	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.034	-0.022	68.718	0.000	0.000	0.000	0.000	0.000	0.000
371	A	378	GLU	-1	-0.939	-0.955	71.116	0.009	0.009	0.000	0.000	0.000	0.000
372	A	379	ALA	0	0.071	0.029	72.684	0.000	0.000	0.000	0.000	0.000	0.000
373	A	380	LYS	1	0.896	0.943	71.882	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	381	THR	0	-0.042	-0.025	75.254	0.000	0.000	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.941	-0.961	77.232	0.007	0.007	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.056	-0.040	77.594	0.000	0.000	0.000	0.000	0.000	0.000
377	A	384	GLN	0	-0.055	-0.030	80.099	0.000	0.000	0.000	0.000	0.000	0.000
378	A	385	GLY	0	0.010	0.023	81.577	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	LEU	0	-0.097	-0.035	83.178	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)