FMO DATABASE

FMODB ID: YVV62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6331207.050376
FMO2-HF: Nuclear repulsion	6180730.983029
FMO2-HF: Total energy	-150476.067347
FMO2-MP2: Total energy	-150915.619397

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.
-4.573	-0.044	2.923	-3.6	-3.852	-0.024

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 : 0.031 / 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	5	GLN	0	0.003	0.012	3.875	0.586	2.502	-0.020	-1.011	-0.885	0.002
4	A	6	ARG	1	0.762	0.868	7.131	-1.250	-1.250	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.015	0.009	10.560	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.058	0.025	13.164	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.033	-0.018	16.499	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.033	0.021	19.061	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.026	-0.015	22.055	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.031	0.001	24.879	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.007	-0.001	28.710	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.019	-0.005	25.103	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.018	-0.024	28.482	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.006	0.013	31.506	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.997	0.985	32.668	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.050	0.024	30.859	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.099	0.059	28.944	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.020	0.002	27.659	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.007	-0.002	27.353	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.049	0.030	26.674	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	23	HIS	0	-0.005	0.013	24.160	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.049	0.026	22.584	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.030	-0.016	22.502	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.842	0.898	22.482	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.019	0.013	20.467	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.013	-0.001	18.403	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.019	-0.006	17.634	0.016	0.016	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.017	0.018	17.846	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.031	-0.020	13.571	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.874	0.937	13.400	-0.368	-0.368	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.887	-0.938	13.322	0.104	0.104	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.060	-0.018	12.358	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.018	0.013	9.936	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.000	-0.005	8.571	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.062	-0.026	10.361	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.821	0.907	7.853	0.514	0.514	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.056	0.023	6.993	0.372	0.372	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.830	0.892	8.332	0.284	0.284	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.045	-0.040	5.201	-0.151	-0.151	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.007	0.011	4.404	-0.526	-0.341	-0.001	-0.015	-0.169	0.000
41	A	43	ASP	-1	-0.862	-0.910	2.366	-6.330	-4.262	2.941	-2.512	-2.497	-0.026
42	A	44	ARG	1	0.779	0.870	3.732	2.025	2.385	0.003	-0.062	-0.301	0.000
43	A	45	ILE	0	0.028	0.023	6.080	0.796	0.796	0.000	0.000	0.000	0.000
44	A	46	MET	0	0.027	0.019	8.789	-0.204	-0.204	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.018	-0.011	10.465	0.145	0.145	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.777	-0.870	14.136	0.571	0.571	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.008	0.013	15.858	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.006	0.008	19.267	0.015	0.015	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.038	-0.013	22.653	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.019	0.007	25.731	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.005	-0.016	28.860	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.922	0.955	32.345	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.044	0.025	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.053	0.028	33.774	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.766	-0.870	33.447	0.089	0.089	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.822	0.885	34.283	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.027	-0.013	28.686	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.816	-0.878	29.165	0.162	0.162	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.037	0.011	29.374	0.007	0.007	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.064	-0.020	27.869	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.044	0.011	25.155	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.830	0.906	24.846	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.913	0.966	26.439	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.015	-0.018	23.145	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	67	ASN	0	0.001	0.006	19.926	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.016	-0.011	19.991	0.030	0.030	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.043	-0.021	20.729	0.036	0.036	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.820	0.889	18.679	-0.413	-0.413	0.000	0.000	0.000	0.000
69	A	71	TRP	0	0.026	-0.003	23.380	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.020	-0.018	26.664	0.013	0.013	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.007	-0.014	29.339	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.821	-0.919	31.774	0.132	0.132	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.020	-0.009	28.788	0.013	0.013	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.826	-0.903	29.695	0.140	0.140	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.010	-0.012	30.193	0.012	0.012	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.030	-0.014	26.279	0.019	0.019	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.041	-0.024	25.239	0.022	0.022	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.008	0.004	26.042	0.011	0.011	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.781	-0.870	21.434	0.414	0.414	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.892	0.928	21.460	-0.325	-0.325	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.072	-0.027	17.767	0.082	0.082	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.781	-0.867	16.956	0.509	0.509	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.020	-0.018	15.319	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.034	0.005	18.008	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.015	0.007	19.876	0.014	0.014	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.006	-0.014	22.755	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.779	-0.861	24.595	0.086	0.086	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.007	0.002	28.254	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.058	-0.029	30.157	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.027	-0.034	33.183	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.092	0.043	35.980	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.014	0.026	36.975	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.013	-0.010	36.977	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.835	0.916	30.969	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.060	0.040	33.399	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.023	0.028	34.734	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.029	0.010	31.383	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.023	-0.012	28.646	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.002	-0.002	30.011	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.064	-0.035	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.012	0.000	26.351	0.012	0.012	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.015	-0.005	26.591	0.014	0.014	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.049	-0.038	27.600	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.042	0.002	27.014	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.013	-0.013	24.487	0.026	0.026	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.779	0.921	21.898	-0.247	-0.247	0.000	0.000	0.000	0.000
107	A	109	HIS	0	0.068	0.037	18.067	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.007	-0.014	21.296	0.010	0.010	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.005	0.001	22.083	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.030	-0.022	24.129	0.013	0.013	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.759	-0.885	27.410	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.815	0.935	29.845	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.025	-0.012	32.916	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.042	-0.008	31.136	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.059	-0.027	33.408	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.003	-0.011	36.962	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.007	-0.005	40.541	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.032	-0.021	39.022	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.903	-0.958	39.711	0.017	0.017	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.789	-0.903	38.372	0.041	0.041	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.017	-0.020	36.045	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.026	-0.020	35.158	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.974	-0.981	36.188	0.045	0.045	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.039	0.016	31.624	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.043	-0.019	31.458	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.919	0.961	31.650	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.007	-0.001	31.816	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.029	0.007	27.716	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.022	0.010	27.995	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.073	-0.023	29.252	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.880	0.932	27.541	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.007	0.012	25.301	0.014	0.014	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.030	0.009	22.567	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.821	0.904	16.770	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	137	HIS	0	0.049	-0.001	21.603	0.011	0.011	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.035	-0.005	24.084	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.078	-0.025	25.322	0.012	0.012	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.000	0.017	26.465	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.037	-0.027	27.824	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.746	-0.872	28.806	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.827	0.893	29.824	0.019	0.019	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.002	0.004	29.096	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.067	-0.030	23.804	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.004	0.011	28.575	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.025	0.006	29.231	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.002	0.020	31.228	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.012	-0.009	33.480	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.819	0.900	25.010	0.144	0.144	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.814	0.910	31.212	0.096	0.096	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.014	0.003	33.837	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.011	-0.006	31.599	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.038	0.021	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.011	0.019	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.771	0.858	32.691	0.106	0.106	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.828	-0.888	32.040	-0.122	-0.122	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.078	-0.049	34.431	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.008	0.004	36.000	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.020	0.002	39.187	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.040	0.006	38.911	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.010	-0.008	42.883	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.886	0.945	43.557	0.051	0.051	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.043	0.027	40.254	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.074	-0.025	44.748	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.003	-0.003	47.223	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.016	-0.002	42.240	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.847	0.914	45.452	0.043	0.043	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.019	0.013	44.163	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.851	-0.915	44.662	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.005	-0.018	40.183	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.031	0.025	44.041	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.036	-0.031	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	TRP	0	-0.016	-0.009	47.345	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.043	-0.013	45.881	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.008	0.004	48.574	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.814	-0.919	50.966	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.011	-0.003	52.215	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.039	-0.010	53.069	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	TRP	0	-0.007	-0.007	55.732	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.023	-0.015	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.926	-0.958	45.551	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.013	0.015	48.198	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	GLN	0	0.021	0.000	43.495	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.828	0.922	41.025	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.044	-0.023	40.957	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.020	-0.012	44.247	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.024	0.014	39.861	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.070	-0.033	41.984	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	TYR	0	0.004	0.003	45.456	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.798	0.886	48.351	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.919	-0.954	48.490	0.015	0.015	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.811	-0.892	48.846	0.019	0.019	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.855	-0.914	45.980	0.029	0.029	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.047	-0.031	44.499	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.057	-0.027	44.031	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.046	0.023	45.949	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.108	-0.042	44.737	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.009	-0.015	44.399	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.006	0.008	42.057	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.863	-0.937	38.934	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.025	-0.008	39.458	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.020	0.005	40.463	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.033	0.004	36.539	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	HIS	0	0.001	-0.001	34.564	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	TRP	0	-0.007	-0.040	36.575	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.884	0.940	36.927	0.019	0.019	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.025	0.027	32.529	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.008	0.007	34.252	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.008	0.002	35.862	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.734	-0.857	35.173	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.095	-0.041	30.993	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.018	0.005	33.397	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.036	-0.035	35.692	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.042	0.026	38.555	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.082	-0.046	36.933	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.002	-0.013	39.428	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.029	-0.015	42.085	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.003	0.013	44.864	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.007	-0.007	46.388	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.014	0.008	48.437	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	CYS	0	-0.034	-0.009	49.135	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.020	0.004	51.252	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.065	0.018	52.308	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.061	-0.047	53.003	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.006	-0.017	53.389	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.824	-0.869	54.743	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.039	-0.010	54.356	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.001	0.005	55.779	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.810	-0.900	57.454	0.010	0.010	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.838	0.917	51.266	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.029	-0.016	53.563	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.841	-0.912	50.521	0.021	0.021	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.778	-0.872	45.370	0.022	0.022	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.050	-0.025	48.183	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.042	0.030	51.434	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.833	0.904	53.836	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.837	0.913	54.877	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.022	-0.014	50.457	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.847	0.914	56.210	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.016	0.017	53.507	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.051	-0.057	53.078	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.058	0.051	49.071	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.835	-0.891	48.858	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.813	-0.931	49.167	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.007	-0.017	49.873	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.008	0.005	48.496	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	TYR	0	-0.030	-0.009	49.825	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.021	0.005	47.178	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.026	-0.009	48.940	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	251	PHE	0	0.017	-0.001	44.639	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.019	-0.003	47.223	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.006	0.000	41.657	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.839	-0.905	39.979	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.003	0.001	42.424	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.043	-0.019	44.543	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.028	0.001	43.836	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	ILE	0	0.012	0.007	46.520	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.014	0.004	44.550	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.816	0.884	46.560	0.027	0.027	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.005	-0.002	42.472	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	ASN	0	0.002	0.013	46.773	0.004	0.004	0.000	0.000	0.000	0.000
261	A	263	MET	0	-0.019	0.013	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	SER	0	0.010	-0.016	46.999	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.013	-0.007	41.783	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	266	VAL	0	0.019	0.016	48.425	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	THR	0	0.016	0.022	48.997	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.896	0.931	50.933	0.011	0.011	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.019	-0.005	46.154	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.009	0.002	49.371	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.826	0.904	45.025	0.029	0.029	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.883	-0.933	42.908	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.790	-0.885	38.791	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.033	-0.027	39.899	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.040	-0.026	38.512	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.006	-0.002	41.182	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.013	0.000	39.567	0.003	0.003	0.000	0.000	0.000	0.000
276	A	278	GLN	0	0.006	0.003	42.267	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.035	-0.019	40.573	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.719	-0.819	43.987	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	281	GLY	0	0.032	0.001	45.721	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.061	-0.032	46.683	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	HIS	0	0.010	-0.006	44.983	0.005	0.005	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.042	0.032	46.185	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	285	SER	0	-0.026	-0.018	45.568	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.011	-0.013	41.172	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.032	0.014	42.718	0.004	0.004	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.019	0.016	37.944	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.027	0.015	38.602	0.006	0.006	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.058	-0.031	34.961	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	SER	0	0.012	0.005	33.801	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.778	-0.886	34.385	-0.088	-0.088	0.000	0.000	0.000	0.000
291	A	293	CYS	0	-0.045	-0.027	37.064	0.002	0.002	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.033	0.058	39.051	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.016	-0.024	40.517	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	GLN	0	0.069	0.030	43.476	0.002	0.002	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.027	0.014	45.358	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.916	0.945	46.909	0.063	0.063	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.064	-0.041	47.975	0.003	0.003	0.000	0.000	0.000	0.000
298	A	300	ALA	0	-0.013	0.002	49.494	0.001	0.001	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.022	-0.008	51.507	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.031	0.010	53.112	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.939	0.953	56.397	0.037	0.037	0.000	0.000	0.000	0.000
302	A	304	PRO	0	0.006	0.012	58.398	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	VAL	0	-0.017	-0.021	61.382	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	TRP	0	-0.004	-0.001	63.331	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.006	-0.009	66.150	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	PRO	0	-0.024	0.001	68.137	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.815	-0.914	68.763	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.863	-0.913	68.775	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.814	0.882	68.376	0.024	0.024	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.833	0.928	61.016	0.032	0.032	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.010	-0.009	62.568	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.032	-0.042	56.242	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.835	-0.917	53.388	-0.041	-0.041	0.000	0.000	0.000	0.000
314	A	316	PHE	0	-0.026	-0.020	54.167	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	TYR	0	-0.036	-0.011	49.652	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.039	0.026	49.434	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.874	-0.923	50.716	-0.047	-0.047	0.000	0.000	0.000	0.000
318	A	320	TRP	0	-0.046	-0.015	45.762	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	GLN	0	-0.016	-0.004	42.516	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.859	0.905	35.886	0.085	0.085	0.000	0.000	0.000	0.000
321	A	323	LEU	0	-0.025	-0.016	35.912	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.009	0.000	35.037	0.002	0.002	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.760	-0.869	31.299	-0.111	-0.111	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.042	-0.026	30.466	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.012	-0.001	25.625	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.002	0.010	23.273	0.017	0.017	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.040	-0.044	24.867	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	330	ASP	-1	-0.773	-0.865	19.632	-0.181	-0.181	0.000	0.000	0.000	0.000
329	A	331	ASN	0	-0.041	-0.039	22.929	0.018	0.018	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.069	0.021	23.215	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	333	PHE	0	-0.004	-0.003	24.396	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.828	0.907	16.770	0.217	0.217	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.827	-0.896	19.359	-0.184	-0.184	0.000	0.000	0.000	0.000
334	A	336	GLN	0	0.017	-0.007	20.017	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	337	TRP	0	0.010	-0.019	18.435	0.012	0.012	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.749	-0.861	14.335	-0.377	-0.377	0.000	0.000	0.000	0.000
337	A	339	MET	0	-0.081	-0.027	15.706	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	340	PHE	0	0.015	0.011	17.585	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	341	ILE	0	0.008	-0.002	12.354	0.021	0.021	0.000	0.000	0.000	0.000
340	A	342	ARG	1	0.881	0.925	11.940	0.477	0.477	0.000	0.000	0.000	0.000
341	A	343	HIS	0	-0.058	-0.019	13.833	0.021	0.021	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.032	-0.025	14.542	0.020	0.020	0.000	0.000	0.000	0.000
343	A	345	TYR	0	0.009	-0.008	10.053	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.829	-0.898	10.658	-0.736	-0.736	0.000	0.000	0.000	0.000
345	A	347	ASP	-1	-0.879	-0.920	12.633	-0.039	-0.039	0.000	0.000	0.000	0.000
346	A	348	ALA	0	-0.017	0.012	15.624	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	349	PRO	0	-0.001	-0.004	17.324	0.039	0.039	0.000	0.000	0.000	0.000
348	A	350	TYR	0	-0.001	-0.023	20.657	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.851	0.903	22.644	0.079	0.079	0.000	0.000	0.000	0.000
350	A	352	PHE	0	-0.010	0.012	24.436	0.012	0.012	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.047	0.016	25.118	0.012	0.012	0.000	0.000	0.000	0.000
352	A	354	LEU	0	0.003	-0.004	26.939	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	355	LEU	0	0.031	0.021	29.640	0.001	0.001	0.000	0.000	0.000	0.000
354	A	356	GLU	-1	-0.776	-0.871	29.796	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.030	0.015	31.496	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.002	-0.002	33.046	0.001	0.001	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.808	0.891	34.130	0.035	0.035	0.000	0.000	0.000	0.000
358	A	360	GLY	0	0.020	0.007	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.026	0.004	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	362	GLN	0	0.019	0.015	39.433	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.013	0.004	40.693	0.000	0.000	0.000	0.000	0.000	0.000
362	A	364	ALA	0	0.018	0.015	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.762	-0.873	43.487	0.013	0.013	0.000	0.000	0.000	0.000
364	A	366	CYS	0	-0.064	-0.038	44.902	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	ALA	0	0.014	0.010	46.266	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	0.064	0.035	46.838	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	LYS	1	0.845	0.909	49.460	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.051	-0.039	50.762	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	371	TRP	0	0.018	0.018	51.477	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	372	LYS	1	0.880	0.932	53.831	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	373	GLU	-1	-0.817	-0.897	54.897	0.001	0.001	0.000	0.000	0.000	0.000
372	A	374	ARG	1	0.921	0.967	56.846	0.004	0.004	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.861	0.945	54.504	0.004	0.004	0.000	0.000	0.000	0.000
374	A	376	TRP	0	0.041	0.011	49.655	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ILE	0	-0.063	-0.028	48.584	0.002	0.002	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.878	-0.954	48.443	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	379	VAL	0	-0.058	-0.029	41.977	0.003	0.003	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.008	0.008	44.353	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	381	PRO	0	0.019	0.005	41.130	0.000	0.000	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.023	0.005	37.231	0.002	0.002	0.000	0.000	0.000	0.000

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