FMO DATABASE

FMODB ID: 5JJ9Z

Calculation Name: 3OQB-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3OQB

Chain ID: A

ChEMBL ID:
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UniProt ID: Q89RD2

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	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6310989.432125
FMO2-HF: Nuclear repulsion	6160514.389325
FMO2-HF: Total energy	-150475.0428
FMO2-MP2: Total energy	-150914.518811

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-7.878	-2.289	3.231	-4.426	-4.395	-0.022

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.020

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	5	GLN	0	-0.003	0.016	3.838	-0.614	1.764	-0.025	-1.285	-1.068	0.002
4	A	6	ARG	1	0.771	0.876	6.676	-1.486	-1.486	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.014	0.006	10.129	-0.069	-0.069	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.067	0.030	13.001	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.032	-0.007	16.327	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.041	0.018	18.646	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.038	-0.022	21.872	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.015	-0.004	24.561	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.011	0.002	28.391	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.048	-0.005	25.272	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.030	-0.008	28.741	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.005	0.005	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	1.005	1.004	33.284	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.039	0.021	30.949	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.108	0.056	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.041	-0.016	27.661	0.010	0.010	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.008	-0.012	27.179	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.058	0.025	26.616	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.001	0.025	23.963	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.038	0.024	22.320	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.037	-0.020	22.363	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.880	0.932	22.243	0.027	0.027	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.012	0.000	20.501	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.021	-0.001	18.165	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.022	-0.006	17.398	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.018	0.022	17.859	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.043	-0.020	13.487	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.927	0.959	13.375	-0.344	-0.344	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.891	-0.941	13.086	0.017	0.017	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.060	0.001	12.273	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.034	0.013	9.383	-0.191	-0.191	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.009	-0.006	8.382	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.069	-0.031	10.305	-0.159	-0.159	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.825	0.903	7.713	0.564	0.564	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.053	0.031	6.670	0.389	0.389	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.823	0.895	8.379	0.387	0.387	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.055	-0.053	5.754	-0.281	-0.281	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.030	0.029	4.202	-0.377	-0.225	-0.001	-0.015	-0.136	0.000
41	A	43	ASP	-1	-0.885	-0.922	2.305	-8.583	-5.770	3.248	-3.243	-2.819	-0.024
42	A	44	ARG	1	0.791	0.883	3.355	2.348	2.594	0.009	0.117	-0.372	0.000
43	A	45	ILE	0	0.018	0.014	5.553	0.914	0.914	0.000	0.000	0.000	0.000
44	A	46	MET	0	0.032	0.019	8.323	-0.256	-0.256	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.028	-0.018	10.137	0.169	0.169	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.839	-0.917	13.781	0.614	0.614	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.025	-0.003	15.568	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.013	0.016	19.104	0.019	0.019	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.063	-0.027	22.382	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.033	0.013	25.470	0.006	0.006	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.001	-0.006	28.594	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.970	0.981	32.049	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.012	0.002	35.672	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.058	0.017	33.772	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.853	-0.923	33.456	0.087	0.087	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.915	0.952	34.144	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.022	-0.021	28.817	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.815	-0.876	29.295	0.153	0.153	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.024	0.007	29.431	0.008	0.008	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.052	-0.021	27.650	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.050	0.021	25.009	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.847	0.917	24.730	-0.134	-0.134	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.917	0.971	26.367	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.034	-0.026	22.847	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.007	0.009	19.734	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.040	-0.029	19.954	0.028	0.028	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.033	-0.020	20.768	0.037	0.037	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.880	0.920	18.550	-0.413	-0.413	0.000	0.000	0.000	0.000
69	A	71	TRP	0	0.003	-0.008	23.421	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.018	-0.010	26.588	0.011	0.011	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.014	-0.017	29.369	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.860	-0.943	32.313	0.126	0.126	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.011	0.008	28.486	0.014	0.014	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.834	-0.906	29.599	0.145	0.145	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.008	-0.006	30.127	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.012	-0.012	26.293	0.020	0.020	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.058	-0.032	25.203	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.009	-0.009	25.588	0.017	0.017	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.833	-0.891	22.353	0.416	0.416	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.933	0.957	21.605	-0.327	-0.327	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.068	-0.031	17.955	0.067	0.067	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.774	-0.860	17.018	0.549	0.549	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.013	-0.022	15.416	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.018	0.007	18.082	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.022	0.010	19.956	0.016	0.016	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.006	-0.008	22.815	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.795	-0.877	24.627	0.087	0.087	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.015	-0.022	28.229	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.042	-0.018	29.884	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.058	-0.030	32.908	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.052	0.021	35.332	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.031	0.022	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.020	-0.009	37.181	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.904	0.940	30.982	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.039	0.031	33.401	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.039	0.020	34.784	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.016	-0.001	31.678	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.022	-0.005	28.680	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.021	0.011	29.895	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.060	-0.028	31.570	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.021	0.010	26.377	0.012	0.012	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.003	0.004	26.653	0.014	0.014	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.064	-0.039	27.686	0.008	0.008	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.017	0.012	26.738	0.005	0.005	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.056	-0.034	24.563	0.025	0.025	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.787	0.916	21.800	-0.268	-0.268	0.000	0.000	0.000	0.000
107	A	109	HIS	0	0.052	0.026	17.963	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.009	-0.012	21.728	0.010	0.010	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.017	-0.002	21.922	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.019	-0.016	24.020	0.011	0.011	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.768	-0.864	27.398	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.827	0.946	29.499	0.010	0.010	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.038	-0.023	32.685	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.061	-0.005	31.143	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.041	-0.019	33.427	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.028	0.012	37.000	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.009	-0.015	40.585	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.035	-0.019	39.019	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.906	-0.960	39.862	0.016	0.016	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.835	-0.922	38.619	0.043	0.043	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.022	-0.016	36.258	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.028	-0.024	35.362	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.969	-0.981	36.376	0.044	0.044	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.012	0.005	31.916	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.052	-0.022	31.459	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.918	0.952	31.795	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.012	0.013	32.242	0.004	0.004	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.048	0.021	27.765	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.010	0.004	28.167	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.077	-0.020	29.411	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.910	0.950	27.823	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.011	0.008	25.430	0.014	0.014	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.027	0.011	23.004	0.007	0.007	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.842	0.912	17.505	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	137	HIS	0	0.043	-0.016	22.121	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.032	0.000	24.190	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.067	-0.022	25.149	0.012	0.012	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.016	0.007	25.871	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.066	-0.041	27.345	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.716	-0.870	28.475	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.843	0.906	29.531	0.027	0.027	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.012	-0.001	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.089	-0.039	23.431	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.013	0.009	28.344	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.029	0.008	29.748	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.001	0.014	31.464	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.001	-0.019	32.926	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.857	0.919	24.713	0.163	0.163	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.821	0.916	31.137	0.113	0.113	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.042	0.028	33.856	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.014	-0.006	31.373	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.031	0.016	31.447	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.010	0.014	32.963	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.772	0.858	32.310	0.112	0.112	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.848	-0.898	31.716	-0.128	-0.128	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.071	-0.045	34.457	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.003	0.004	36.064	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.018	-0.007	39.294	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.024	-0.002	38.642	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.001	0.004	42.862	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.922	0.962	43.132	0.053	0.053	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.045	0.012	39.861	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.059	-0.024	44.376	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.008	-0.003	46.766	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.012	0.000	42.157	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.859	0.927	45.263	0.048	0.048	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.032	0.020	44.149	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.875	-0.923	44.590	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.004	-0.019	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.057	0.033	44.093	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.038	-0.029	41.738	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	TRP	0	-0.002	0.003	47.202	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.045	-0.025	46.076	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.010	-0.010	48.792	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.836	-0.930	50.755	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.036	0.009	52.518	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.043	-0.006	53.265	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	TRP	0	-0.008	-0.013	56.132	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.037	-0.018	51.311	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.922	-0.950	45.818	0.006	0.006	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.018	0.017	48.091	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	GLN	0	0.027	-0.005	43.652	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.825	0.927	40.766	0.005	0.005	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.019	-0.014	40.596	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.017	-0.030	43.891	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.000	0.002	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.048	-0.022	41.753	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	TYR	0	0.007	0.001	45.322	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.818	0.907	48.069	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.917	-0.960	48.228	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.826	-0.893	48.575	0.016	0.016	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.900	-0.932	45.799	0.026	0.026	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.048	-0.037	43.952	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.051	-0.018	43.871	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.046	0.027	45.836	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.095	-0.041	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.001	-0.011	44.114	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.009	0.002	41.957	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.888	-0.934	39.033	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.025	-0.016	39.018	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.017	0.005	40.104	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.025	0.001	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	HIS	0	0.025	0.013	33.879	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	TRP	0	-0.012	-0.030	36.298	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.887	0.944	36.628	0.023	0.023	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.025	0.009	32.255	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.000	0.013	34.570	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.015	0.003	35.760	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.751	-0.866	35.199	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.095	-0.051	30.993	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.034	-0.003	33.179	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.028	-0.038	35.687	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.050	0.035	38.571	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.078	-0.043	37.176	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.006	-0.010	39.586	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.032	-0.009	42.107	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.032	0.032	45.169	0.003	0.003	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.012	-0.004	46.410	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.013	0.013	48.463	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	CYS	0	-0.014	-0.008	49.028	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.039	0.007	51.152	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.080	0.020	52.196	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.062	-0.056	52.920	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.021	-0.014	53.431	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.856	-0.883	54.369	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.019	-0.008	54.348	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.012	-0.002	55.498	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.783	-0.889	57.290	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.845	0.921	51.117	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.031	-0.025	53.353	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.873	-0.942	50.547	0.018	0.018	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.765	-0.852	45.291	0.016	0.016	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.061	-0.031	48.213	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.027	0.022	51.553	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.868	0.926	53.763	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.851	0.926	54.725	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.028	-0.012	50.295	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.840	0.926	56.129	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.000	-0.013	53.112	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.022	-0.046	52.919	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.035	0.046	48.812	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.838	-0.904	48.623	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.776	-0.908	48.988	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.014	-0.025	49.459	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.009	0.003	48.277	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	TYR	0	-0.040	-0.015	49.637	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.014	0.006	46.968	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.029	-0.003	48.517	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	251	PHE	0	0.008	-0.011	44.499	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	GLN	0	0.002	0.014	47.169	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.014	-0.010	41.390	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.845	-0.922	40.398	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	255	GLY	0	-0.010	-0.006	42.825	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.053	-0.019	44.830	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.010	0.009	43.952	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ILE	0	-0.001	-0.004	46.372	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.013	0.007	44.208	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.811	0.878	46.213	0.031	0.031	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.012	-0.014	42.411	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	ASN	0	0.009	0.018	46.726	0.005	0.005	0.000	0.000	0.000	0.000
261	A	263	MET	0	-0.012	0.011	45.040	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	SER	0	0.008	-0.014	46.868	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.001	-0.006	41.408	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.004	0.003	48.194	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	THR	0	0.024	0.023	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.915	0.947	50.591	0.015	0.015	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.020	-0.015	46.333	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.021	0.007	49.750	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.835	0.900	45.243	0.035	0.035	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.863	-0.925	43.209	-0.056	-0.056	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.788	-0.887	39.273	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.062	-0.029	39.951	0.004	0.004	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.034	-0.023	38.158	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.010	0.002	41.315	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.006	0.000	39.072	0.004	0.004	0.000	0.000	0.000	0.000
276	A	278	GLN	0	0.000	-0.003	42.324	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.043	-0.016	40.568	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.721	-0.822	44.007	-0.054	-0.054	0.000	0.000	0.000	0.000
279	A	281	GLY	0	0.036	0.011	45.551	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.105	-0.045	46.497	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	HIS	0	-0.008	-0.034	45.097	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.057	0.036	45.717	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	285	SER	0	-0.035	-0.015	45.405	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.019	-0.025	41.099	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.022	0.011	42.900	0.004	0.004	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.008	0.013	37.950	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.045	0.026	39.058	0.006	0.006	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.064	-0.040	35.179	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	SER	0	-0.001	-0.012	34.012	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.782	-0.882	34.714	-0.098	-0.098	0.000	0.000	0.000	0.000
291	A	293	CYS	0	-0.016	-0.026	37.422	0.003	0.003	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.023	0.052	39.206	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.018	-0.022	40.812	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	GLN	0	0.063	0.026	43.692	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.024	0.011	45.681	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.983	0.993	47.077	0.066	0.066	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.066	-0.043	48.377	0.003	0.003	0.000	0.000	0.000	0.000
298	A	300	ALA	0	-0.027	-0.004	49.723	0.001	0.001	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.024	-0.006	51.625	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.014	0.021	53.514	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.952	0.955	56.899	0.040	0.040	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.015	0.009	58.729	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	VAL	0	-0.011	-0.014	61.724	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	TRP	0	0.002	-0.003	63.072	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.001	-0.018	66.105	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	PRO	0	-0.029	0.004	68.217	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.823	-0.914	69.467	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.867	-0.921	69.468	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.822	0.886	68.314	0.027	0.027	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.852	0.942	61.178	0.036	0.036	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.010	-0.017	63.130	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.058	-0.040	56.367	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.861	-0.931	53.736	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	316	PHE	0	-0.004	-0.013	54.154	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	TYR	0	-0.011	0.004	49.707	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.031	0.022	49.529	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.883	-0.926	50.929	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	320	TRP	0	-0.038	-0.017	45.794	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	GLN	0	-0.026	-0.013	42.512	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.886	0.930	37.548	0.089	0.089	0.000	0.000	0.000	0.000
321	A	323	LEU	0	-0.039	-0.022	36.461	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.013	-0.003	35.015	0.002	0.002	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.807	-0.892	31.085	-0.129	-0.129	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.008	-0.014	30.315	0.000	0.000	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.017	0.004	25.548	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	328	SER	0	0.015	0.009	23.305	0.019	0.019	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.045	-0.040	24.808	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	330	ASP	-1	-0.804	-0.877	19.876	-0.211	-0.211	0.000	0.000	0.000	0.000
329	A	331	ASN	0	-0.019	-0.028	23.153	0.020	0.020	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.071	0.011	23.224	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	333	PHE	0	-0.022	-0.006	24.325	0.001	0.001	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.832	0.912	17.018	0.258	0.258	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.814	-0.893	19.184	-0.201	-0.201	0.000	0.000	0.000	0.000
334	A	336	GLN	0	0.023	0.009	19.605	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	337	TRP	0	0.015	-0.020	18.146	0.013	0.013	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.763	-0.875	14.540	-0.403	-0.403	0.000	0.000	0.000	0.000
337	A	339	MET	0	-0.080	-0.033	15.473	-0.025	-0.025	0.000	0.000	0.000	0.000
338	A	340	PHE	0	0.033	0.011	17.368	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	341	ILE	0	0.009	0.007	12.079	0.028	0.028	0.000	0.000	0.000	0.000
340	A	342	ARG	1	0.931	0.951	12.020	0.452	0.452	0.000	0.000	0.000	0.000
341	A	343	HIS	0	-0.057	-0.011	13.851	0.018	0.018	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.027	-0.018	14.853	0.012	0.012	0.000	0.000	0.000	0.000
343	A	345	TYR	0	-0.024	-0.026	10.479	0.011	0.011	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.852	-0.914	10.680	-0.746	-0.746	0.000	0.000	0.000	0.000
345	A	347	ASP	-1	-0.856	-0.906	12.657	-0.046	-0.046	0.000	0.000	0.000	0.000
346	A	348	ALA	0	-0.052	-0.008	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	349	PRO	0	0.027	0.002	17.135	0.039	0.039	0.000	0.000	0.000	0.000
348	A	350	TYR	0	-0.012	-0.030	20.552	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.855	0.914	22.509	0.084	0.084	0.000	0.000	0.000	0.000
350	A	352	PHE	0	-0.015	0.001	24.342	0.013	0.013	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.058	0.027	25.137	0.012	0.012	0.000	0.000	0.000	0.000
352	A	354	LEU	0	0.015	-0.001	27.000	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	355	LEU	0	0.025	0.011	29.619	0.001	0.001	0.000	0.000	0.000	0.000
354	A	356	GLU	-1	-0.797	-0.886	29.610	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.022	0.004	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.022	0.009	32.908	0.002	0.002	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.828	0.923	33.865	0.038	0.038	0.000	0.000	0.000	0.000
358	A	360	GLY	0	0.007	-0.002	35.889	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	361	VAL	0	-0.003	-0.005	37.024	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	362	GLN	0	0.025	0.011	39.249	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.022	0.001	40.490	0.000	0.000	0.000	0.000	0.000	0.000
362	A	364	ALA	0	0.015	0.001	41.628	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.759	-0.871	43.387	0.011	0.011	0.000	0.000	0.000	0.000
364	A	366	CYS	0	-0.068	-0.042	44.783	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	ALA	0	0.003	0.007	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	0.061	0.040	46.730	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	LYS	1	0.843	0.908	49.444	0.002	0.002	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.026	-0.030	50.833	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	TRP	0	0.002	0.016	51.561	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	372	LYS	1	0.941	0.965	53.837	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	373	GLU	-1	-0.833	-0.904	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	374	ARG	1	0.905	0.963	56.806	0.007	0.007	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.858	0.938	54.694	0.006	0.006	0.000	0.000	0.000	0.000
374	A	376	TRP	0	0.044	0.008	49.612	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ILE	0	-0.065	-0.025	48.787	0.002	0.002	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.898	-0.964	48.547	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	379	VAL	0	-0.059	-0.031	42.065	0.003	0.003	0.000	0.000	0.000	0.000
378	A	380	ALA	0	-0.004	0.005	44.606	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	381	PRO	0	0.029	0.011	41.130	0.000	0.000	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.020	0.002	37.415	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)