FMO DATABASE

FMODB ID: 4JJNN

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	OptH
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	-6306643.111245
FMO2-HF: Nuclear repulsion	6156170.243994
FMO2-HF: Total energy	-150472.867251
FMO2-MP2: Total energy	-150912.297137

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.
-7.751	-1.66	1.968	-4.007	-4.05	-0.019

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 : 0.051 / q_NPA : 0.021

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	-0.004	0.021	3.838	-0.748	1.629	-0.025	-1.285	-1.067	0.002
4	A	6	ARG	1	0.844	0.913	6.676	-1.612	-1.612	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.008	0.007	10.129	-0.088	-0.088	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.045	0.022	13.001	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.009	0.003	16.327	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.045	0.025	18.646	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.029	-0.023	21.906	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.017	-0.001	24.555	0.001	0.001	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.027	0.012	28.397	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.050	-0.005	25.315	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.032	-0.017	28.741	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.009	0.004	31.587	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	ARG	1	1.009	1.008	33.295	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.023	0.009	30.977	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.111	0.056	28.763	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.028	-0.007	27.672	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.015	-0.027	27.202	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.031	0.009	26.631	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.032	0.049	23.977	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.039	0.025	22.589	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.046	-0.020	22.389	0.004	0.004	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.918	0.952	22.265	0.020	0.020	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.024	0.009	20.552	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.034	0.004	17.974	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.040	-0.015	17.423	0.013	0.013	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.023	0.024	17.890	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.048	-0.018	13.537	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.960	0.975	13.395	-0.363	-0.363	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.894	-0.945	13.125	0.043	0.043	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.052	-0.007	12.900	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.008	-0.002	9.412	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.018	-0.011	8.406	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.075	-0.034	10.303	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.860	0.941	7.698	0.519	0.519	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.049	0.044	6.674	0.364	0.364	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.884	0.928	8.364	0.388	0.388	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.006	-0.005	5.930	-0.471	-0.471	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.034	0.028	4.489	-0.392	-0.255	-0.001	-0.012	-0.123	0.000
41	A	43	ASP	-1	-0.922	-0.961	2.302	-7.991	-4.662	1.985	-2.817	-2.496	-0.021
42	A	44	ARG	1	0.880	0.922	3.357	2.211	2.459	0.009	0.107	-0.364	0.000
43	A	45	ILE	0	0.015	0.012	5.555	0.978	0.978	0.000	0.000	0.000	0.000
44	A	46	MET	0	0.034	0.020	8.341	-0.305	-0.305	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.031	-0.019	10.124	0.157	0.157	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.894	-0.958	13.781	0.732	0.732	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.052	-0.018	15.568	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.006	0.014	19.104	0.018	0.018	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.054	-0.027	22.382	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.032	0.016	25.470	0.006	0.006	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.012	-0.012	28.594	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.982	0.985	32.049	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.009	0.000	35.672	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.059	0.018	33.774	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.854	-0.916	33.456	0.095	0.095	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.910	0.944	34.144	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.026	-0.022	28.832	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.931	-0.945	29.295	0.161	0.161	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.042	0.014	29.431	0.008	0.008	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.061	-0.025	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.045	0.021	24.925	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.979	0.996	24.730	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.901	0.960	26.341	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.020	-0.021	22.784	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.012	0.005	19.540	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.063	-0.030	20.048	0.029	0.029	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.029	-0.020	20.768	0.038	0.038	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.922	0.951	18.070	-0.449	-0.449	0.000	0.000	0.000	0.000
69	A	71	TRP	0	-0.001	-0.010	23.421	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	THR	0	0.020	0.007	26.588	0.014	0.014	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.037	-0.023	29.369	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.873	-0.947	32.315	0.135	0.135	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.014	-0.002	28.384	0.015	0.015	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.838	-0.907	29.599	0.158	0.158	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.005	-0.011	30.127	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.015	-0.010	26.288	0.020	0.020	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.060	-0.034	25.203	0.024	0.024	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.016	-0.013	25.588	0.017	0.017	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.861	-0.905	22.044	0.436	0.436	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.953	0.960	21.466	-0.355	-0.355	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.013	0.004	17.849	0.052	0.052	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.827	-0.894	17.018	0.573	0.573	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.042	-0.031	15.367	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.014	-0.005	18.097	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.020	0.012	19.970	0.015	0.015	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.004	-0.010	22.887	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.796	-0.898	24.649	0.103	0.103	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.064	-0.045	28.235	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.024	-0.009	29.901	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.105	-0.015	32.927	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.042	0.009	35.353	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.047	0.015	37.019	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.002	-0.009	37.087	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.944	0.979	31.078	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.060	0.035	33.428	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.050	0.040	34.813	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.017	-0.005	31.702	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.018	-0.001	29.020	0.013	0.013	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.004	-0.012	29.927	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.047	-0.020	31.621	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.029	0.012	26.385	0.012	0.012	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.005	0.002	26.687	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.061	-0.033	27.720	0.007	0.007	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.014	0.011	26.697	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.057	-0.035	24.597	0.026	0.026	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.773	0.907	21.700	-0.293	-0.293	0.000	0.000	0.000	0.000
107	A	109	HIS	0	0.064	0.034	17.733	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.001	-0.008	21.759	0.010	0.010	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.014	0.001	21.939	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.010	-0.013	24.042	0.010	0.010	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.790	-0.871	27.418	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.859	0.966	29.514	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.037	-0.026	32.700	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.064	-0.005	31.151	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.044	-0.016	33.448	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.034	0.013	37.022	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.025	-0.004	40.587	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.044	-0.013	39.093	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.927	-0.970	39.886	0.023	0.023	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.851	-0.928	38.730	0.053	0.053	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.042	-0.026	36.315	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.022	-0.021	35.388	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.930	-0.968	36.403	0.053	0.053	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.015	0.010	31.946	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.068	-0.029	31.493	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.915	0.948	31.824	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.029	0.016	32.128	0.004	0.004	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.048	0.022	27.733	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.003	-0.009	28.199	0.009	0.009	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.083	-0.020	29.443	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.927	0.952	28.030	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.012	0.010	25.462	0.014	0.014	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.027	0.014	23.039	0.009	0.009	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.928	0.961	18.699	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	137	HIS	0	0.037	-0.012	22.149	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.013	-0.010	24.215	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.075	-0.035	25.169	0.012	0.012	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.012	0.010	25.778	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.073	-0.054	27.371	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.787	-0.920	28.484	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.949	0.968	29.535	0.015	0.015	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.007	-0.002	29.041	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.092	-0.035	23.845	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.024	0.007	28.340	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.028	0.018	29.771	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.003	0.011	31.440	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.007	-0.015	32.968	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.934	0.970	25.418	0.144	0.144	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.874	0.962	31.127	0.106	0.106	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.035	0.028	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.017	-0.011	31.352	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.023	0.017	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.015	-0.006	32.951	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.888	0.949	31.967	0.101	0.101	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.934	-0.973	31.120	-0.123	-0.123	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.085	-0.040	34.447	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.009	0.009	36.150	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.013	-0.004	39.287	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.011	-0.008	38.754	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.012	0.009	42.838	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.951	0.966	43.124	0.048	0.048	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.045	0.013	39.798	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.058	-0.028	44.370	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.012	-0.002	46.780	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.005	0.011	42.314	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.950	0.977	45.261	0.042	0.042	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.018	0.017	44.148	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.900	-0.955	44.595	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.003	-0.020	40.058	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.054	0.033	44.086	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.042	-0.032	41.557	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	TRP	0	0.007	0.014	47.200	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.049	-0.028	46.019	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.020	-0.020	48.794	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.861	-0.951	50.759	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.037	0.010	52.528	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.042	-0.006	53.269	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	TRP	0	0.000	-0.009	56.176	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.042	-0.023	51.350	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.923	-0.949	45.835	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.023	0.018	48.065	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	GLN	0	0.027	-0.004	43.638	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.839	0.941	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.003	-0.007	40.627	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.034	-0.015	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	TRP	0	-0.009	-0.006	39.419	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.045	-0.019	41.594	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.017	-0.011	45.334	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.867	0.922	47.817	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.904	-0.961	48.243	0.017	0.017	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.850	-0.896	48.593	0.022	0.022	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.919	-0.941	45.839	0.034	0.034	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.032	-0.024	43.970	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.058	-0.026	43.887	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.048	0.030	45.850	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.082	-0.036	44.453	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.014	-0.002	44.123	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.012	0.000	41.876	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.916	-0.947	39.227	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.031	-0.022	38.819	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.015	0.004	40.179	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.042	0.003	37.085	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	HIS	0	0.019	0.007	33.735	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	TRP	0	-0.007	-0.021	36.305	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.878	0.943	36.657	0.015	0.015	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.027	0.011	31.973	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.002	0.007	34.578	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.011	-0.012	35.763	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.764	-0.861	35.280	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.127	-0.078	30.910	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.052	-0.016	33.451	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.029	-0.036	35.686	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.049	0.034	38.576	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.046	-0.016	37.089	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.007	-0.011	39.594	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.022	-0.002	42.116	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.031	0.030	45.179	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.019	-0.007	46.453	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.023	0.017	48.473	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	CYS	0	0.001	-0.008	49.040	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.046	0.010	51.162	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.076	0.018	52.205	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.083	-0.061	52.930	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.000	-0.005	53.440	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.871	-0.925	54.558	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.047	-0.023	54.396	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PRO	0	0.004	0.001	55.507	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.959	-0.976	57.300	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.886	0.962	50.994	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.043	-0.032	53.352	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.911	-0.959	50.562	0.023	0.023	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.783	-0.879	45.292	0.023	0.023	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.079	-0.040	48.304	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.021	0.018	51.553	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.944	0.969	53.818	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.947	0.988	54.736	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.020	-0.010	50.203	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.949	0.975	56.141	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.023	-0.024	53.065	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.026	-0.037	52.666	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.019	0.033	48.835	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.845	-0.912	48.765	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.777	-0.902	48.998	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	SER	0	0.005	-0.010	49.465	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.023	0.011	48.294	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	TYR	0	-0.045	-0.016	49.642	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.003	0.002	46.967	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.021	-0.001	48.521	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	251	PHE	0	0.011	-0.006	44.328	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	GLN	0	0.020	0.016	47.175	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.020	-0.011	41.568	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.900	-0.963	40.459	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	255	GLY	0	-0.014	-0.006	42.829	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.052	-0.019	44.833	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.010	0.010	44.028	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ILE	0	0.003	-0.001	46.374	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.015	0.006	44.227	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.801	0.868	46.215	0.026	0.026	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.015	-0.015	42.483	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	ASN	0	0.015	0.044	46.728	0.005	0.005	0.000	0.000	0.000	0.000
261	A	263	MET	0	-0.002	0.008	45.061	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	SER	0	0.008	0.007	46.861	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	TRP	0	-0.021	-0.013	41.508	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.018	-0.007	48.198	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	THR	0	0.036	0.030	49.221	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.925	0.943	50.590	0.012	0.012	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.022	-0.015	46.407	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.023	0.009	49.739	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.837	0.898	45.137	0.030	0.030	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.855	-0.922	43.076	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.800	-0.899	39.363	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.071	-0.036	40.148	0.004	0.004	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.043	-0.023	38.114	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.016	0.008	41.309	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.001	-0.009	38.961	0.004	0.004	0.000	0.000	0.000	0.000
276	A	278	GLN	0	0.001	0.016	42.317	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.048	-0.022	40.615	0.003	0.003	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.793	-0.881	44.000	-0.050	-0.050	0.000	0.000	0.000	0.000
279	A	281	GLY	0	0.021	0.002	45.539	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.105	-0.039	46.489	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	HIS	0	-0.016	-0.038	45.525	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.058	0.035	45.704	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	285	SER	0	-0.041	-0.019	45.381	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.019	-0.024	41.143	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.028	0.013	42.892	0.004	0.004	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.000	0.007	37.942	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.044	0.026	39.040	0.006	0.006	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.071	-0.036	35.459	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	SER	0	0.011	-0.010	33.998	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.837	-0.920	34.686	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	293	CYS	0	-0.033	-0.030	37.387	0.005	0.005	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.037	0.056	39.170	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.009	-0.014	40.780	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	GLN	0	0.072	0.031	43.651	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.026	0.012	45.832	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.985	0.991	47.105	0.064	0.064	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.068	-0.045	49.068	0.002	0.002	0.000	0.000	0.000	0.000
298	A	300	ALA	0	-0.027	-0.002	49.741	0.001	0.001	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.021	0.001	51.625	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.008	0.026	53.498	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.948	0.954	56.853	0.038	0.038	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.015	0.005	58.632	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	VAL	0	-0.018	-0.015	61.709	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	TRP	0	0.002	-0.005	62.770	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.001	-0.021	66.094	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	PRO	0	-0.037	0.002	68.203	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.822	-0.920	69.468	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.871	-0.918	69.427	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.828	0.893	68.479	0.025	0.025	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.879	0.965	61.428	0.034	0.034	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.008	-0.016	63.097	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.072	-0.053	56.555	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.857	-0.927	53.850	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	316	PHE	0	0.005	-0.008	54.044	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	TYR	0	-0.008	0.005	49.568	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.032	0.022	49.494	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.900	-0.942	50.891	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	320	TRP	0	-0.056	-0.035	45.856	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	GLN	0	-0.016	-0.010	42.444	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.935	0.969	38.623	0.077	0.077	0.000	0.000	0.000	0.000
321	A	323	LEU	0	-0.044	-0.030	36.270	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.005	0.002	34.914	0.002	0.002	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.860	-0.936	31.015	-0.122	-0.122	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.013	-0.019	30.212	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.039	-0.009	25.404	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	328	SER	0	0.014	0.013	23.278	0.017	0.017	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.022	-0.027	24.775	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	330	ASP	-1	-0.824	-0.904	19.821	-0.192	-0.192	0.000	0.000	0.000	0.000
329	A	331	ASN	0	-0.038	-0.035	23.157	0.023	0.023	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.066	0.008	23.218	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	333	PHE	0	-0.022	-0.004	24.327	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.870	0.954	16.451	0.213	0.213	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.854	-0.927	19.185	-0.182	-0.182	0.000	0.000	0.000	0.000
334	A	336	GLN	0	0.003	0.011	19.606	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	337	TRP	0	-0.003	-0.033	18.123	0.017	0.017	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.911	-0.976	14.606	-0.300	-0.300	0.000	0.000	0.000	0.000
337	A	339	MET	0	-0.088	-0.039	15.479	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	340	PHE	0	0.029	0.009	17.406	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	341	ILE	0	0.012	0.007	12.083	0.031	0.031	0.000	0.000	0.000	0.000
340	A	342	ARG	1	0.978	0.983	12.278	0.391	0.391	0.000	0.000	0.000	0.000
341	A	343	HIS	0	-0.068	-0.014	13.864	0.018	0.018	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.034	-0.020	14.623	0.009	0.009	0.000	0.000	0.000	0.000
343	A	345	TYR	0	-0.039	-0.033	10.513	0.081	0.081	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.898	-0.941	10.568	-0.709	-0.709	0.000	0.000	0.000	0.000
345	A	347	ASP	-1	-0.892	-0.930	12.676	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	348	ALA	0	-0.072	-0.027	15.386	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	349	PRO	0	0.023	-0.001	17.147	0.041	0.041	0.000	0.000	0.000	0.000
348	A	350	TYR	0	0.006	-0.018	20.575	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.950	0.990	22.522	0.069	0.069	0.000	0.000	0.000	0.000
350	A	352	PHE	0	-0.007	0.002	24.211	0.011	0.011	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.050	0.020	25.284	0.013	0.013	0.000	0.000	0.000	0.000
352	A	354	LEU	0	0.016	-0.003	27.019	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	355	LEU	0	0.003	0.005	29.640	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	GLU	-1	-0.905	-0.965	29.769	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.015	0.000	31.403	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.024	0.009	32.926	0.001	0.001	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.945	0.992	34.376	0.020	0.020	0.000	0.000	0.000	0.000
358	A	360	GLY	0	0.025	0.007	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	361	VAL	0	-0.009	-0.012	36.983	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	362	GLN	0	0.025	0.015	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.023	-0.003	40.506	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	364	ALA	0	0.022	0.000	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.750	-0.878	43.402	0.017	0.017	0.000	0.000	0.000	0.000
364	A	366	CYS	0	-0.079	-0.045	44.802	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	ALA	0	0.018	0.015	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	0.062	0.049	46.729	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	LYS	1	0.947	0.982	49.460	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.031	-0.042	50.847	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	371	TRP	0	0.006	0.011	51.493	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	372	LYS	1	0.936	0.961	53.851	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	373	GLU	-1	-0.949	-0.984	54.879	0.003	0.003	0.000	0.000	0.000	0.000
372	A	374	ARG	1	0.902	0.962	56.824	0.003	0.003	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.882	0.954	54.822	0.001	0.001	0.000	0.000	0.000	0.000
374	A	376	TRP	0	0.022	0.005	49.476	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ILE	0	-0.077	-0.033	48.978	0.002	0.002	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.888	-0.955	48.557	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	379	VAL	0	-0.064	-0.038	42.192	0.003	0.003	0.000	0.000	0.000	0.000
378	A	380	ALA	0	-0.005	0.001	44.656	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	381	PRO	0	0.014	0.000	41.146	0.000	0.000	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.020	0.003	37.549	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)