FMO DATABASE

FMODB ID: LRYY9

Calculation Name: 1C30-B-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: ADP | PO4 | NET | ORN | MN | CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C30

Chain ID: B

ChEMBL ID:

UniProt ID: P0A6F1

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6213198.794978
FMO2-HF: Nuclear repulsion	6069700.765657
FMO2-HF: Total energy	-143498.029321
FMO2-MP2: Total energy	-143920.174607

3D Structure Molmil

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(B:2:ILE)

Summations of interaction energy for fragment #1(B:2:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-88.499	-84.425	0.316	-1.476	-2.913	-0.009

Interaction energy analysis for fragmet #1(B:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.923

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	B	4	SER	0	0.057	0.040	2.939	-2.689	0.806	0.309	-1.376	-2.428	-0.009
4	B	5	ALA	0	0.018	0.005	3.882	3.602	3.735	0.006	-0.022	-0.117	0.000
17	B	18	ARG	1	0.818	0.904	3.995	27.627	28.020	0.002	-0.072	-0.323	0.000
18	B	19	ALA	0	0.004	0.000	4.966	4.286	4.339	-0.001	-0.006	-0.045	0.000
5	B	6	LEU	0	-0.022	0.001	6.878	-0.470	-0.470	0.000	0.000	0.000	0.000
6	B	7	LEU	0	0.007	0.018	9.617	0.889	0.889	0.000	0.000	0.000	0.000
7	B	8	VAL	0	-0.032	-0.026	12.980	-0.144	-0.144	0.000	0.000	0.000	0.000
8	B	9	LEU	0	0.029	0.016	15.881	0.263	0.263	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.734	-0.848	19.492	-11.072	-11.072	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.793	-0.882	21.775	-12.129	-12.129	0.000	0.000	0.000	0.000
11	B	12	GLY	0	-0.004	-0.001	19.804	0.196	0.196	0.000	0.000	0.000	0.000
12	B	13	THR	0	-0.118	-0.081	17.178	-0.660	-0.660	0.000	0.000	0.000	0.000
13	B	14	GLN	0	0.022	0.018	13.064	-1.267	-1.267	0.000	0.000	0.000	0.000
14	B	15	PHE	0	-0.068	-0.048	11.879	0.579	0.579	0.000	0.000	0.000	0.000
15	B	16	HIS	0	0.046	0.019	7.007	-1.977	-1.977	0.000	0.000	0.000	0.000
16	B	17	GLY	0	0.025	0.006	5.729	1.288	1.288	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.042	-0.028	6.989	-2.640	-2.640	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.026	0.042	9.633	1.204	1.204	0.000	0.000	0.000	0.000
21	B	22	ALA	0	-0.008	-0.008	11.905	-1.739	-1.739	0.000	0.000	0.000	0.000
22	B	23	THR	0	-0.063	-0.040	10.348	-2.203	-2.203	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.042	0.019	12.129	1.616	1.616	0.000	0.000	0.000	0.000
24	B	25	SER	0	-0.056	-0.037	13.114	-0.835	-0.835	0.000	0.000	0.000	0.000
25	B	26	ALA	0	0.046	0.046	15.637	0.654	0.654	0.000	0.000	0.000	0.000
26	B	27	VAL	0	-0.022	-0.031	17.712	-0.426	-0.426	0.000	0.000	0.000	0.000
27	B	28	GLY	0	0.041	0.024	20.493	0.404	0.404	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.765	-0.863	22.290	-10.381	-10.381	0.000	0.000	0.000	0.000
29	B	30	VAL	0	-0.049	-0.019	19.070	-0.286	-0.286	0.000	0.000	0.000	0.000
30	B	31	VAL	0	0.011	0.010	21.882	0.500	0.500	0.000	0.000	0.000	0.000
31	B	32	PHE	0	-0.035	-0.023	21.492	-0.629	-0.629	0.000	0.000	0.000	0.000
32	B	33	ASN	0	0.062	0.031	22.808	0.562	0.562	0.000	0.000	0.000	0.000
33	B	34	THR	0	-0.042	-0.031	23.648	-0.442	-0.442	0.000	0.000	0.000	0.000
34	B	35	SER	0	-0.030	-0.022	25.746	0.329	0.329	0.000	0.000	0.000	0.000
35	B	36	MET	0	-0.044	-0.032	24.323	-0.476	-0.476	0.000	0.000	0.000	0.000
36	B	37	THR	0	-0.047	-0.021	24.660	-0.151	-0.151	0.000	0.000	0.000	0.000
37	B	38	GLY	0	0.083	0.034	26.042	0.092	0.092	0.000	0.000	0.000	0.000
38	B	39	TYR	0	-0.002	-0.034	21.139	-0.021	-0.021	0.000	0.000	0.000	0.000
39	B	40	GLN	0	0.026	0.024	22.905	-0.513	-0.513	0.000	0.000	0.000	0.000
40	B	41	GLU	-1	-0.790	-0.888	24.253	-10.962	-10.962	0.000	0.000	0.000	0.000
41	B	42	ILE	0	-0.077	-0.042	23.649	0.114	0.114	0.000	0.000	0.000	0.000
42	B	43	LEU	0	-0.035	-0.020	19.515	-0.093	-0.093	0.000	0.000	0.000	0.000
43	B	44	THR	0	0.046	0.002	23.675	0.126	0.126	0.000	0.000	0.000	0.000
44	B	45	ASP	-1	-0.743	-0.819	26.825	-9.428	-9.428	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.031	0.013	28.316	-0.301	-0.301	0.000	0.000	0.000	0.000
46	B	47	SER	0	-0.033	-0.047	30.182	0.089	0.089	0.000	0.000	0.000	0.000
47	B	48	TYR	0	-0.031	-0.012	24.941	-0.065	-0.065	0.000	0.000	0.000	0.000
48	B	49	SER	0	0.040	0.032	25.522	-0.596	-0.596	0.000	0.000	0.000	0.000
49	B	50	ARG	1	0.922	0.950	24.824	11.551	11.551	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.014	-0.006	24.013	-0.068	-0.068	0.000	0.000	0.000	0.000
51	B	52	ILE	0	-0.049	-0.019	17.410	-0.415	-0.415	0.000	0.000	0.000	0.000
52	B	53	VAL	0	0.024	0.009	19.745	0.345	0.345	0.000	0.000	0.000	0.000
53	B	54	THR	0	-0.017	-0.011	17.134	-1.021	-1.021	0.000	0.000	0.000	0.000
54	B	55	LEU	0	0.013	0.008	18.292	0.750	0.750	0.000	0.000	0.000	0.000
55	B	56	THR	0	0.001	-0.019	18.896	-0.405	-0.405	0.000	0.000	0.000	0.000
56	B	57	TYR	0	-0.043	-0.009	20.895	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	58	PRO	0	-0.009	-0.013	17.022	-0.412	-0.412	0.000	0.000	0.000	0.000
58	B	59	HIS	0	-0.074	-0.028	15.944	-0.080	-0.080	0.000	0.000	0.000	0.000
59	B	60	ILE	0	0.004	-0.002	16.354	0.934	0.934	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.088	0.021	16.429	-1.014	-1.014	0.000	0.000	0.000	0.000
61	B	62	ASN	0	-0.013	-0.012	18.661	-0.449	-0.449	0.000	0.000	0.000	0.000
62	B	63	VAL	0	0.011	0.003	20.703	0.170	0.170	0.000	0.000	0.000	0.000
63	B	64	GLY	0	-0.010	-0.006	20.862	0.308	0.308	0.000	0.000	0.000	0.000
64	B	65	THR	0	-0.030	-0.012	20.933	0.015	0.015	0.000	0.000	0.000	0.000
65	B	66	ASN	0	0.017	-0.020	23.691	0.447	0.447	0.000	0.000	0.000	0.000
66	B	67	ASP	-1	-0.827	-0.907	27.216	-10.841	-10.841	0.000	0.000	0.000	0.000
67	B	68	ALA	0	-0.062	-0.031	29.609	0.248	0.248	0.000	0.000	0.000	0.000
68	B	69	ASP	-1	-0.808	-0.854	27.770	-10.094	-10.094	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.862	-0.893	26.446	-11.837	-11.837	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-0.749	-0.871	29.259	-8.687	-8.687	0.000	0.000	0.000	0.000
71	B	72	SER	0	-0.002	-0.021	29.645	0.296	0.296	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.019	-0.014	30.672	-0.168	-0.168	0.000	0.000	0.000	0.000
73	B	74	GLN	0	-0.004	0.007	26.377	-0.371	-0.371	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.036	-0.013	21.105	0.118	0.118	0.000	0.000	0.000	0.000
75	B	76	HIS	0	0.043	0.025	24.411	-0.133	-0.133	0.000	0.000	0.000	0.000
76	B	77	ALA	0	-0.043	-0.012	21.402	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	78	GLN	0	-0.018	0.000	20.611	-0.740	-0.740	0.000	0.000	0.000	0.000
78	B	79	GLY	0	0.037	0.005	17.229	-0.649	-0.649	0.000	0.000	0.000	0.000
79	B	80	LEU	0	-0.026	0.003	15.718	0.705	0.705	0.000	0.000	0.000	0.000
80	B	81	VAL	0	0.015	-0.001	13.564	-1.411	-1.411	0.000	0.000	0.000	0.000
81	B	82	ILE	0	0.018	0.002	12.863	1.130	1.130	0.000	0.000	0.000	0.000
82	B	83	ARG	1	0.883	0.941	12.154	18.725	18.725	0.000	0.000	0.000	0.000
83	B	84	ASP	-1	-0.880	-0.940	11.997	-21.345	-21.345	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.028	0.026	10.898	0.731	0.731	0.000	0.000	0.000	0.000
85	B	86	PRO	0	0.000	0.013	12.251	-1.176	-1.176	0.000	0.000	0.000	0.000
86	B	87	LEU	0	-0.009	-0.023	12.528	-0.554	-0.554	0.000	0.000	0.000	0.000
87	B	88	ILE	0	-0.024	-0.009	14.747	-0.109	-0.109	0.000	0.000	0.000	0.000
88	B	89	ALA	0	0.010	0.033	17.920	0.157	0.157	0.000	0.000	0.000	0.000
89	B	90	SER	0	-0.053	-0.035	20.385	0.360	0.360	0.000	0.000	0.000	0.000
90	B	91	ASN	0	0.020	-0.003	23.785	0.510	0.510	0.000	0.000	0.000	0.000
91	B	92	PHE	0	0.015	0.007	26.940	-0.215	-0.215	0.000	0.000	0.000	0.000
92	B	93	ARG	1	0.818	0.883	28.861	10.232	10.232	0.000	0.000	0.000	0.000
93	B	94	ASN	0	-0.028	-0.008	22.063	-0.166	-0.166	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.040	-0.022	25.279	0.269	0.269	0.000	0.000	0.000	0.000
95	B	96	GLU	-1	-0.768	-0.850	20.225	-14.955	-14.955	0.000	0.000	0.000	0.000
96	B	97	ASP	-1	-0.820	-0.863	16.000	-18.616	-18.616	0.000	0.000	0.000	0.000
97	B	98	LEU	0	0.053	0.014	16.436	-0.120	-0.120	0.000	0.000	0.000	0.000
98	B	99	SER	0	-0.056	-0.031	12.023	-0.870	-0.870	0.000	0.000	0.000	0.000
99	B	100	SER	0	-0.061	-0.068	14.389	-0.843	-0.843	0.000	0.000	0.000	0.000
100	B	101	TYR	0	-0.016	-0.032	16.913	-0.075	-0.075	0.000	0.000	0.000	0.000
101	B	102	LEU	0	-0.008	-0.018	14.619	0.333	0.333	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.815	0.919	10.831	25.092	25.092	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.827	0.884	16.686	13.913	13.913	0.000	0.000	0.000	0.000
104	B	105	HIS	0	0.012	0.004	20.152	0.446	0.446	0.000	0.000	0.000	0.000
105	B	106	ASN	0	-0.062	-0.034	18.050	-0.327	-0.327	0.000	0.000	0.000	0.000
106	B	107	ILE	0	0.039	0.036	16.876	-0.237	-0.237	0.000	0.000	0.000	0.000
107	B	108	VAL	0	-0.029	-0.003	12.770	-1.350	-1.350	0.000	0.000	0.000	0.000
108	B	109	ALA	0	0.015	-0.001	12.526	1.028	1.028	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.036	-0.015	8.173	-2.198	-2.198	0.000	0.000	0.000	0.000
110	B	111	ALA	0	0.020	0.008	8.607	1.962	1.962	0.000	0.000	0.000	0.000
111	B	112	ASP	-1	-0.828	-0.909	6.922	-31.574	-31.574	0.000	0.000	0.000	0.000
112	B	113	ILE	0	-0.009	0.014	9.026	0.179	0.179	0.000	0.000	0.000	0.000
113	B	114	ASP	-1	-0.848	-0.938	10.882	-14.189	-14.189	0.000	0.000	0.000	0.000
114	B	115	THR	0	0.071	0.026	14.422	0.511	0.511	0.000	0.000	0.000	0.000
115	B	116	ARG	1	0.959	1.004	16.712	12.494	12.494	0.000	0.000	0.000	0.000
116	B	117	LYS	1	0.904	0.951	15.562	16.477	16.477	0.000	0.000	0.000	0.000
117	B	118	LEU	0	0.013	0.020	16.184	0.559	0.559	0.000	0.000	0.000	0.000
118	B	119	THR	0	0.019	-0.008	18.996	0.604	0.604	0.000	0.000	0.000	0.000
119	B	120	ARG	1	0.903	0.945	22.028	11.619	11.619	0.000	0.000	0.000	0.000
120	B	121	LEU	0	-0.032	0.001	20.348	0.484	0.484	0.000	0.000	0.000	0.000
121	B	122	LEU	0	0.030	0.020	20.832	0.403	0.403	0.000	0.000	0.000	0.000
122	B	123	ARG	1	0.813	0.905	24.516	10.227	10.227	0.000	0.000	0.000	0.000
123	B	124	GLU	-1	-0.858	-0.920	26.847	-9.084	-9.084	0.000	0.000	0.000	0.000
124	B	125	LYS	1	0.875	0.925	25.045	11.165	11.165	0.000	0.000	0.000	0.000
125	B	126	GLY	0	0.032	0.033	27.658	0.188	0.188	0.000	0.000	0.000	0.000
126	B	127	ALA	0	-0.021	-0.018	25.375	-0.392	-0.392	0.000	0.000	0.000	0.000
127	B	128	GLN	0	-0.007	0.004	22.770	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	129	ASN	0	-0.001	-0.017	23.160	-0.353	-0.353	0.000	0.000	0.000	0.000
129	B	130	GLY	0	0.008	-0.017	19.283	-0.169	-0.169	0.000	0.000	0.000	0.000
130	B	131	CYS	0	-0.081	-0.023	17.045	0.011	0.011	0.000	0.000	0.000	0.000
131	B	132	ILE	0	-0.003	0.005	11.774	-0.656	-0.656	0.000	0.000	0.000	0.000
132	B	133	ILE	0	0.011	-0.001	10.993	0.629	0.629	0.000	0.000	0.000	0.000
133	B	134	ALA	0	0.010	-0.005	8.641	-1.749	-1.749	0.000	0.000	0.000	0.000
134	B	135	GLY	0	0.028	0.005	7.320	2.411	2.411	0.000	0.000	0.000	0.000
135	B	136	ASP	-1	-0.925	-0.958	5.526	-42.710	-42.710	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.055	-0.038	5.826	-2.465	-2.465	0.000	0.000	0.000	0.000
137	B	138	PRO	0	-0.042	-0.019	6.716	2.597	2.597	0.000	0.000	0.000	0.000
138	B	139	ASP	-1	-0.782	-0.882	9.726	-17.406	-17.406	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.039	0.000	13.067	0.632	0.632	0.000	0.000	0.000	0.000
140	B	141	ALA	0	-0.046	-0.011	14.570	0.909	0.909	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.060	0.024	16.370	0.504	0.504	0.000	0.000	0.000	0.000
142	B	143	ALA	0	-0.003	-0.009	14.565	0.478	0.478	0.000	0.000	0.000	0.000
143	B	144	LEU	0	-0.055	-0.020	16.726	0.656	0.656	0.000	0.000	0.000	0.000
144	B	145	GLU	-1	-0.954	-0.976	19.356	-12.224	-12.224	0.000	0.000	0.000	0.000
145	B	146	LYS	1	0.933	0.945	17.508	16.205	16.205	0.000	0.000	0.000	0.000
146	B	147	ALA	0	-0.064	-0.024	19.467	0.410	0.410	0.000	0.000	0.000	0.000
147	B	148	ARG	1	0.850	0.906	21.382	12.422	12.422	0.000	0.000	0.000	0.000
148	B	149	ALA	0	0.001	0.015	24.363	0.435	0.435	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.033	0.002	24.045	0.247	0.247	0.000	0.000	0.000	0.000
150	B	151	PRO	0	-0.009	-0.003	26.096	0.121	0.121	0.000	0.000	0.000	0.000
151	B	152	GLY	0	0.014	0.012	28.073	0.257	0.257	0.000	0.000	0.000	0.000
152	B	153	LEU	0	0.010	-0.020	27.581	0.097	0.097	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.037	-0.021	30.951	0.269	0.269	0.000	0.000	0.000	0.000
154	B	155	GLY	0	0.002	0.005	34.126	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	156	MET	0	-0.056	-0.019	30.232	-0.024	-0.024	0.000	0.000	0.000	0.000
156	B	157	ASP	-1	-0.738	-0.849	34.627	-8.178	-8.178	0.000	0.000	0.000	0.000
157	B	158	LEU	0	-0.034	-0.036	29.805	-0.216	-0.216	0.000	0.000	0.000	0.000
158	B	159	ALA	0	0.052	0.038	33.808	-0.146	-0.146	0.000	0.000	0.000	0.000
159	B	160	LYS	1	0.823	0.889	36.341	8.276	8.276	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.917	-0.939	32.592	-8.876	-8.876	0.000	0.000	0.000	0.000
161	B	162	VAL	0	-0.090	-0.041	30.966	-0.291	-0.291	0.000	0.000	0.000	0.000
162	B	163	THR	0	-0.079	-0.023	33.689	0.043	0.043	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.026	-0.031	37.173	-0.168	-0.168	0.000	0.000	0.000	0.000
164	B	165	ALA	0	-0.005	-0.006	38.896	0.131	0.131	0.000	0.000	0.000	0.000
165	B	166	GLU	-1	-0.974	-0.980	40.601	-7.116	-7.116	0.000	0.000	0.000	0.000
166	B	167	ALA	0	0.011	0.006	42.883	-0.117	-0.117	0.000	0.000	0.000	0.000
167	B	168	TYR	0	-0.023	-0.004	38.799	-0.029	-0.029	0.000	0.000	0.000	0.000
168	B	169	SER	0	-0.005	0.000	44.887	0.046	0.046	0.000	0.000	0.000	0.000
169	B	170	TRP	0	-0.017	-0.027	37.535	-0.252	-0.252	0.000	0.000	0.000	0.000
170	B	171	THR	0	0.040	-0.002	44.348	0.053	0.053	0.000	0.000	0.000	0.000
171	B	172	GLN	0	0.029	0.025	38.811	-0.091	-0.091	0.000	0.000	0.000	0.000
172	B	173	GLY	0	0.060	0.034	42.575	-0.028	-0.028	0.000	0.000	0.000	0.000
173	B	174	SER	0	-0.039	-0.081	39.842	-0.295	-0.295	0.000	0.000	0.000	0.000
174	B	175	TRP	0	-0.019	-0.008	34.799	0.083	0.083	0.000	0.000	0.000	0.000
175	B	176	THR	0	-0.024	-0.016	38.441	0.149	0.149	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.006	-0.011	36.046	-0.115	-0.115	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.045	-0.031	38.490	-0.090	-0.090	0.000	0.000	0.000	0.000
178	B	179	GLY	0	0.024	0.015	41.309	0.052	0.052	0.000	0.000	0.000	0.000
179	B	180	GLY	0	0.001	0.023	37.365	-0.048	-0.048	0.000	0.000	0.000	0.000
180	B	181	LEU	0	-0.028	-0.021	34.993	0.067	0.067	0.000	0.000	0.000	0.000
181	B	182	PRO	0	-0.008	0.019	38.724	0.024	0.024	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.894	-0.962	41.780	-7.030	-7.030	0.000	0.000	0.000	0.000
183	B	184	ALA	0	-0.048	-0.023	43.649	0.023	0.023	0.000	0.000	0.000	0.000
184	B	185	LYS	1	0.880	0.941	45.112	6.475	6.475	0.000	0.000	0.000	0.000
185	B	186	LYS	1	0.921	0.972	48.672	6.409	6.409	0.000	0.000	0.000	0.000
186	B	187	GLU	-1	-0.840	-0.925	51.290	-6.119	-6.119	0.000	0.000	0.000	0.000
187	B	188	ASP	-1	-0.929	-0.959	53.012	-5.655	-5.655	0.000	0.000	0.000	0.000
188	B	189	GLU	-1	-0.882	-0.938	51.361	-6.199	-6.199	0.000	0.000	0.000	0.000
189	B	190	LEU	0	-0.088	-0.037	48.756	-0.055	-0.055	0.000	0.000	0.000	0.000
190	B	191	PRO	0	-0.025	0.001	53.154	0.036	0.036	0.000	0.000	0.000	0.000
191	B	192	PHE	0	-0.022	-0.008	52.622	0.118	0.118	0.000	0.000	0.000	0.000
192	B	193	HIS	0	-0.030	-0.004	51.425	-0.227	-0.227	0.000	0.000	0.000	0.000
193	B	194	VAL	0	0.002	0.000	47.850	0.053	0.053	0.000	0.000	0.000	0.000
194	B	195	VAL	0	0.010	0.009	48.735	-0.101	-0.101	0.000	0.000	0.000	0.000
195	B	196	ALA	0	-0.011	-0.014	43.657	0.013	0.013	0.000	0.000	0.000	0.000
196	B	197	TYR	0	-0.020	-0.031	43.606	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	198	ASP	-1	-0.806	-0.888	37.857	-8.395	-8.395	0.000	0.000	0.000	0.000
198	B	199	PHE	0	-0.031	-0.017	38.309	0.035	0.035	0.000	0.000	0.000	0.000
199	B	200	GLY	0	0.053	0.005	34.533	-0.234	-0.234	0.000	0.000	0.000	0.000
200	B	201	ALA	0	-0.032	-0.027	34.533	-0.159	-0.159	0.000	0.000	0.000	0.000
201	B	202	LYS	1	0.759	0.887	31.857	9.006	9.006	0.000	0.000	0.000	0.000
202	B	203	ARG	1	0.911	0.941	31.669	9.818	9.818	0.000	0.000	0.000	0.000
203	B	204	ASN	0	-0.063	-0.046	35.524	0.267	0.267	0.000	0.000	0.000	0.000
204	B	205	ILE	0	-0.024	-0.010	37.331	0.217	0.217	0.000	0.000	0.000	0.000
205	B	206	LEU	0	0.002	0.005	39.038	0.228	0.228	0.000	0.000	0.000	0.000
206	B	207	ARG	1	0.869	0.946	34.479	8.725	8.725	0.000	0.000	0.000	0.000
207	B	208	MET	0	0.000	0.014	40.445	0.124	0.124	0.000	0.000	0.000	0.000
208	B	209	LEU	0	0.003	0.014	42.959	0.196	0.196	0.000	0.000	0.000	0.000
209	B	210	VAL	0	-0.003	0.012	44.552	0.180	0.180	0.000	0.000	0.000	0.000
210	B	211	ASP	-1	-0.834	-0.893	43.413	-7.079	-7.079	0.000	0.000	0.000	0.000
211	B	212	ARG	1	0.736	0.852	44.734	6.824	6.824	0.000	0.000	0.000	0.000
212	B	213	GLY	0	0.023	0.008	49.445	0.125	0.125	0.000	0.000	0.000	0.000
213	B	214	CYS	0	-0.025	-0.016	48.055	0.117	0.117	0.000	0.000	0.000	0.000
214	B	215	ARG	1	0.900	0.938	48.215	5.791	5.791	0.000	0.000	0.000	0.000
215	B	216	LEU	0	-0.022	-0.001	43.785	0.046	0.046	0.000	0.000	0.000	0.000
216	B	217	THR	0	-0.007	-0.017	47.187	-0.026	-0.026	0.000	0.000	0.000	0.000
217	B	218	ILE	0	-0.046	-0.009	40.927	0.031	0.031	0.000	0.000	0.000	0.000
218	B	219	VAL	0	0.013	-0.007	44.382	0.055	0.055	0.000	0.000	0.000	0.000
219	B	220	PRO	0	0.054	0.033	41.966	-0.097	-0.097	0.000	0.000	0.000	0.000
220	B	221	ALA	0	0.009	0.023	40.227	0.193	0.193	0.000	0.000	0.000	0.000
221	B	222	GLN	0	0.006	-0.018	40.961	0.121	0.121	0.000	0.000	0.000	0.000
222	B	223	THR	0	-0.023	-0.012	45.078	0.164	0.164	0.000	0.000	0.000	0.000
223	B	224	SER	0	-0.014	-0.017	47.854	0.055	0.055	0.000	0.000	0.000	0.000
224	B	225	ALA	0	0.086	0.029	51.266	-0.014	-0.014	0.000	0.000	0.000	0.000
225	B	226	GLU	-1	-0.836	-0.912	53.107	-5.629	-5.629	0.000	0.000	0.000	0.000
226	B	227	ASP	-1	-0.858	-0.908	52.352	-5.840	-5.840	0.000	0.000	0.000	0.000
227	B	228	VAL	0	0.037	0.013	49.885	0.029	0.029	0.000	0.000	0.000	0.000
228	B	229	LEU	0	-0.001	-0.003	53.000	0.048	0.048	0.000	0.000	0.000	0.000
229	B	230	LYS	1	0.822	0.910	56.517	5.677	5.677	0.000	0.000	0.000	0.000
230	B	231	MET	0	-0.056	-0.021	50.124	0.033	0.033	0.000	0.000	0.000	0.000
231	B	232	ASN	0	-0.065	-0.024	55.743	0.049	0.049	0.000	0.000	0.000	0.000
232	B	233	PRO	0	-0.025	0.001	52.790	-0.010	-0.010	0.000	0.000	0.000	0.000
233	B	234	ASP	-1	-0.749	-0.853	54.655	-5.484	-5.484	0.000	0.000	0.000	0.000
234	B	235	GLY	0	0.005	-0.007	52.443	0.048	0.048	0.000	0.000	0.000	0.000
235	B	236	ILE	0	-0.029	-0.004	49.002	-0.066	-0.066	0.000	0.000	0.000	0.000
236	B	237	PHE	0	-0.012	-0.015	41.389	-0.025	-0.025	0.000	0.000	0.000	0.000
237	B	238	LEU	0	-0.001	0.015	43.896	-0.053	-0.053	0.000	0.000	0.000	0.000
238	B	239	SER	0	0.026	-0.008	38.262	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	240	ASN	0	0.002	-0.006	33.854	0.230	0.230	0.000	0.000	0.000	0.000
240	B	241	GLY	0	0.064	0.034	34.484	0.070	0.070	0.000	0.000	0.000	0.000
241	B	242	PRO	0	-0.040	-0.005	30.495	-0.016	-0.016	0.000	0.000	0.000	0.000
242	B	243	GLY	0	-0.017	-0.011	31.694	0.166	0.166	0.000	0.000	0.000	0.000
243	B	244	ASP	-1	-0.831	-0.918	33.090	-7.901	-7.901	0.000	0.000	0.000	0.000
244	B	245	PRO	0	0.019	0.004	36.306	0.080	0.080	0.000	0.000	0.000	0.000
245	B	246	ALA	0	0.003	-0.011	39.658	0.175	0.175	0.000	0.000	0.000	0.000
246	B	247	PRO	0	-0.075	-0.037	38.120	0.163	0.163	0.000	0.000	0.000	0.000
247	B	248	CYS	0	-0.023	0.013	39.606	-0.035	-0.035	0.000	0.000	0.000	0.000
248	B	249	ASP	-1	-0.858	-0.935	42.287	-6.653	-6.653	0.000	0.000	0.000	0.000
249	B	250	TYR	0	-0.042	-0.048	40.088	0.188	0.188	0.000	0.000	0.000	0.000
250	B	251	ALA	0	0.032	0.023	44.039	0.128	0.128	0.000	0.000	0.000	0.000
251	B	252	ILE	0	-0.035	-0.013	44.231	0.136	0.136	0.000	0.000	0.000	0.000
252	B	253	THR	0	-0.024	-0.028	47.676	0.179	0.179	0.000	0.000	0.000	0.000
253	B	254	ALA	0	-0.041	-0.018	48.812	0.146	0.146	0.000	0.000	0.000	0.000
254	B	255	ILE	0	0.010	-0.012	45.943	0.106	0.106	0.000	0.000	0.000	0.000
255	B	256	GLN	0	-0.062	-0.032	50.546	0.110	0.110	0.000	0.000	0.000	0.000
256	B	257	LYS	1	0.918	0.946	53.511	5.754	5.754	0.000	0.000	0.000	0.000
257	B	258	PHE	0	0.003	0.012	49.622	0.081	0.081	0.000	0.000	0.000	0.000
258	B	259	LEU	0	-0.043	-0.006	51.782	0.075	0.075	0.000	0.000	0.000	0.000
259	B	260	GLU	-1	-0.949	-0.972	55.742	-5.294	-5.294	0.000	0.000	0.000	0.000
260	B	261	THR	0	-0.081	-0.046	57.145	0.107	0.107	0.000	0.000	0.000	0.000
261	B	262	ASP	-1	-0.868	-0.935	59.039	-5.093	-5.093	0.000	0.000	0.000	0.000
262	B	263	ILE	0	0.006	0.009	54.347	-0.009	-0.009	0.000	0.000	0.000	0.000
263	B	264	PRO	0	-0.026	-0.004	53.621	-0.071	-0.071	0.000	0.000	0.000	0.000
264	B	265	VAL	0	-0.010	-0.001	49.039	-0.096	-0.096	0.000	0.000	0.000	0.000
265	B	266	PHE	0	0.006	0.001	44.396	-0.016	-0.016	0.000	0.000	0.000	0.000
266	B	267	GLY	0	0.027	0.009	43.983	-0.060	-0.060	0.000	0.000	0.000	0.000
267	B	268	ILE	0	-0.014	-0.006	38.157	0.042	0.042	0.000	0.000	0.000	0.000
268	B	269	SER	0	-0.031	-0.020	34.949	-0.083	-0.083	0.000	0.000	0.000	0.000
269	B	270	LEU	0	0.008	0.019	36.239	0.188	0.188	0.000	0.000	0.000	0.000
270	B	271	GLY	0	0.067	0.026	38.536	0.181	0.181	0.000	0.000	0.000	0.000
271	B	272	HIS	0	-0.093	-0.061	41.218	0.151	0.151	0.000	0.000	0.000	0.000
272	B	273	GLN	0	-0.007	-0.032	36.890	0.110	0.110	0.000	0.000	0.000	0.000
273	B	274	LEU	0	0.006	0.013	40.956	0.161	0.161	0.000	0.000	0.000	0.000
274	B	275	LEU	0	0.026	0.026	44.102	0.151	0.151	0.000	0.000	0.000	0.000
275	B	276	ALA	0	0.004	0.006	45.343	0.176	0.176	0.000	0.000	0.000	0.000
276	B	277	LEU	0	-0.050	-0.019	42.795	0.157	0.157	0.000	0.000	0.000	0.000
277	B	278	ALA	0	0.005	0.017	47.205	0.135	0.135	0.000	0.000	0.000	0.000
278	B	279	SER	0	-0.021	-0.028	49.818	0.193	0.193	0.000	0.000	0.000	0.000
279	B	280	GLY	0	0.009	0.011	50.641	0.136	0.136	0.000	0.000	0.000	0.000
280	B	281	ALA	0	-0.033	-0.010	47.688	0.020	0.020	0.000	0.000	0.000	0.000
281	B	282	LYS	1	0.868	0.936	45.469	6.232	6.232	0.000	0.000	0.000	0.000
282	B	283	THR	0	0.071	0.028	40.512	0.021	0.021	0.000	0.000	0.000	0.000
283	B	284	VAL	0	-0.018	-0.002	39.178	0.017	0.017	0.000	0.000	0.000	0.000
284	B	285	LYS	1	0.867	0.933	29.696	9.474	9.474	0.000	0.000	0.000	0.000
285	B	286	MET	0	-0.059	-0.008	33.281	0.069	0.069	0.000	0.000	0.000	0.000
286	B	287	LYS	1	0.837	0.913	30.577	8.921	8.921	0.000	0.000	0.000	0.000
287	B	288	PHE	0	0.046	0.012	27.534	-0.252	-0.252	0.000	0.000	0.000	0.000
288	B	289	GLY	0	0.019	0.019	28.850	-0.230	-0.230	0.000	0.000	0.000	0.000
289	B	290	HIS	1	0.730	0.860	30.898	8.279	8.279	0.000	0.000	0.000	0.000
290	B	291	HIS	1	0.910	0.922	26.949	10.276	10.276	0.000	0.000	0.000	0.000
291	B	292	GLY	0	0.008	0.013	28.072	-0.289	-0.289	0.000	0.000	0.000	0.000
292	B	293	GLY	0	0.036	0.028	29.455	0.274	0.274	0.000	0.000	0.000	0.000
293	B	294	ASN	0	0.008	-0.008	31.021	0.083	0.083	0.000	0.000	0.000	0.000
294	B	295	HIS	0	0.059	0.061	33.213	0.309	0.309	0.000	0.000	0.000	0.000
295	B	296	PRO	0	0.006	0.035	35.278	0.135	0.135	0.000	0.000	0.000	0.000
296	B	297	VAL	0	0.007	-0.007	38.985	0.002	0.002	0.000	0.000	0.000	0.000
297	B	298	LYS	1	0.873	0.943	41.598	6.368	6.368	0.000	0.000	0.000	0.000
298	B	299	ASP	-1	-0.781	-0.895	45.351	-6.172	-6.172	0.000	0.000	0.000	0.000
299	B	300	VAL	0	-0.046	-0.050	48.115	0.063	0.063	0.000	0.000	0.000	0.000
300	B	301	GLU	-1	-0.852	-0.901	50.586	-5.644	-5.644	0.000	0.000	0.000	0.000
301	B	302	LYS	1	0.916	0.950	51.384	5.836	5.836	0.000	0.000	0.000	0.000
302	B	303	ASN	0	-0.012	0.008	50.713	-0.078	-0.078	0.000	0.000	0.000	0.000
303	B	304	VAL	0	0.022	0.024	47.596	-0.019	-0.019	0.000	0.000	0.000	0.000
304	B	305	VAL	0	-0.047	-0.044	42.366	-0.041	-0.041	0.000	0.000	0.000	0.000
305	B	306	MET	0	0.012	0.033	42.003	0.026	0.026	0.000	0.000	0.000	0.000
306	B	307	ILE	0	-0.038	-0.028	36.168	-0.109	-0.109	0.000	0.000	0.000	0.000
307	B	308	THR	0	-0.005	-0.021	37.140	-0.021	-0.021	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.035	0.028	33.380	-0.218	-0.218	0.000	0.000	0.000	0.000
309	B	310	GLN	0	-0.046	-0.053	32.581	0.201	0.201	0.000	0.000	0.000	0.000
310	B	311	ASN	0	0.024	0.006	28.683	-0.393	-0.393	0.000	0.000	0.000	0.000
311	B	312	HIS	0	0.044	0.027	31.667	0.186	0.186	0.000	0.000	0.000	0.000
312	B	313	GLY	0	0.006	-0.002	31.412	-0.137	-0.137	0.000	0.000	0.000	0.000
313	B	314	PHE	0	0.009	0.004	31.995	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	315	ALA	0	0.029	0.014	35.756	-0.054	-0.054	0.000	0.000	0.000	0.000
315	B	316	VAL	0	0.048	0.030	39.009	0.043	0.043	0.000	0.000	0.000	0.000
316	B	317	ASP	-1	-0.883	-0.943	42.801	-6.670	-6.670	0.000	0.000	0.000	0.000
317	B	318	GLU	-1	-0.801	-0.887	44.609	-6.261	-6.261	0.000	0.000	0.000	0.000
318	B	319	ALA	0	-0.031	-0.016	47.264	0.151	0.151	0.000	0.000	0.000	0.000
319	B	320	THR	0	-0.086	-0.049	47.433	0.093	0.093	0.000	0.000	0.000	0.000
320	B	321	LEU	0	0.001	-0.001	47.885	0.012	0.012	0.000	0.000	0.000	0.000
321	B	322	PRO	0	0.000	0.023	51.106	0.111	0.111	0.000	0.000	0.000	0.000
322	B	323	ALA	0	0.017	-0.006	54.388	-0.027	-0.027	0.000	0.000	0.000	0.000
323	B	324	ASN	0	0.008	0.014	54.892	-0.007	-0.007	0.000	0.000	0.000	0.000
324	B	325	LEU	0	-0.011	0.005	49.719	-0.019	-0.019	0.000	0.000	0.000	0.000
325	B	326	ARG	1	0.859	0.929	53.303	5.683	5.683	0.000	0.000	0.000	0.000
326	B	327	VAL	0	0.006	-0.007	47.890	-0.099	-0.099	0.000	0.000	0.000	0.000
327	B	328	THR	0	-0.014	-0.018	48.092	0.095	0.095	0.000	0.000	0.000	0.000
328	B	329	HIS	0	-0.006	0.006	44.622	-0.050	-0.050	0.000	0.000	0.000	0.000
329	B	330	LYS	1	0.854	0.907	43.775	6.409	6.409	0.000	0.000	0.000	0.000
330	B	331	SER	0	-0.007	-0.020	38.016	-0.016	-0.016	0.000	0.000	0.000	0.000
331	B	332	LEU	0	-0.031	-0.034	40.276	0.176	0.176	0.000	0.000	0.000	0.000
332	B	333	PHE	0	-0.084	-0.037	33.099	-0.067	-0.067	0.000	0.000	0.000	0.000
333	B	334	ASP	-1	-0.763	-0.847	36.392	-7.998	-7.998	0.000	0.000	0.000	0.000
334	B	335	GLY	0	-0.005	0.008	38.889	0.087	0.087	0.000	0.000	0.000	0.000
335	B	336	THR	0	-0.078	-0.067	38.454	0.130	0.130	0.000	0.000	0.000	0.000
336	B	337	LEU	0	0.026	0.019	41.419	0.014	0.014	0.000	0.000	0.000	0.000
337	B	338	GLN	0	-0.011	-0.011	37.730	-0.190	-0.190	0.000	0.000	0.000	0.000
338	B	339	GLY	0	0.001	0.018	42.364	-0.099	-0.099	0.000	0.000	0.000	0.000
339	B	340	ILE	0	0.027	0.020	45.460	0.093	0.093	0.000	0.000	0.000	0.000
340	B	341	HIS	0	0.023	0.003	48.604	-0.066	-0.066	0.000	0.000	0.000	0.000
341	B	342	ARG	1	0.788	0.865	51.815	5.703	5.703	0.000	0.000	0.000	0.000
342	B	343	THR	0	-0.083	-0.050	54.542	0.056	0.056	0.000	0.000	0.000	0.000
343	B	344	ASP	-1	-0.769	-0.853	57.640	-5.330	-5.330	0.000	0.000	0.000	0.000
344	B	345	LYS	1	0.872	0.932	56.181	5.264	5.264	0.000	0.000	0.000	0.000
345	B	346	PRO	0	0.026	0.030	56.016	-0.068	-0.068	0.000	0.000	0.000	0.000
346	B	347	ALA	0	0.027	0.013	51.873	-0.093	-0.093	0.000	0.000	0.000	0.000
347	B	348	PHE	0	-0.035	-0.023	48.237	0.035	0.035	0.000	0.000	0.000	0.000
348	B	349	SER	0	0.027	0.022	44.594	-0.093	-0.093	0.000	0.000	0.000	0.000
349	B	350	PHE	0	-0.006	-0.004	39.776	0.048	0.048	0.000	0.000	0.000	0.000
350	B	351	GLN	0	0.002	0.021	37.534	-0.029	-0.029	0.000	0.000	0.000	0.000
351	B	352	GLY	0	0.034	0.008	36.716	-0.247	-0.247	0.000	0.000	0.000	0.000
352	B	353	HIS	0	-0.046	-0.059	34.304	0.002	0.002	0.000	0.000	0.000	0.000
353	B	354	PRO	0	-0.002	-0.003	37.359	-0.085	-0.085	0.000	0.000	0.000	0.000
354	B	355	GLU	-1	-0.747	-0.861	35.847	-8.282	-8.282	0.000	0.000	0.000	0.000
355	B	356	ALA	0	-0.040	-0.021	35.179	-0.140	-0.140	0.000	0.000	0.000	0.000
356	B	357	SER	0	-0.024	-0.009	32.851	-0.213	-0.213	0.000	0.000	0.000	0.000
357	B	358	PRO	0	0.012	0.014	28.147	-0.106	-0.106	0.000	0.000	0.000	0.000
358	B	359	GLY	0	0.018	-0.011	31.255	0.117	0.117	0.000	0.000	0.000	0.000
359	B	360	PRO	0	-0.035	-0.012	33.054	0.104	0.104	0.000	0.000	0.000	0.000
360	B	361	HIS	0	0.008	-0.014	36.088	0.043	0.043	0.000	0.000	0.000	0.000
361	B	362	ASP	-1	-0.840	-0.906	39.588	-7.364	-7.364	0.000	0.000	0.000	0.000
362	B	363	ALA	0	0.017	-0.004	40.544	0.170	0.170	0.000	0.000	0.000	0.000
363	B	364	ALA	0	0.022	0.021	42.188	0.087	0.087	0.000	0.000	0.000	0.000
364	B	365	PRO	0	-0.002	-0.010	43.511	0.078	0.078	0.000	0.000	0.000	0.000
365	B	366	LEU	0	-0.050	-0.018	44.224	0.146	0.146	0.000	0.000	0.000	0.000
366	B	367	PHE	0	0.047	0.010	41.272	0.081	0.081	0.000	0.000	0.000	0.000
367	B	368	ASP	-1	-0.803	-0.882	47.066	-6.313	-6.313	0.000	0.000	0.000	0.000
368	B	369	HIS	1	0.782	0.879	50.270	5.949	5.949	0.000	0.000	0.000	0.000
369	B	370	PHE	0	0.018	0.003	48.018	0.083	0.083	0.000	0.000	0.000	0.000
370	B	371	ILE	0	0.018	0.011	49.734	0.067	0.067	0.000	0.000	0.000	0.000
371	B	372	GLU	-1	-0.862	-0.907	52.944	-5.479	-5.479	0.000	0.000	0.000	0.000
372	B	373	LEU	0	-0.044	-0.031	53.179	0.119	0.119	0.000	0.000	0.000	0.000
373	B	374	ILE	0	0.016	0.021	51.546	0.093	0.093	0.000	0.000	0.000	0.000
374	B	375	GLU	-1	-0.916	-0.968	55.992	-5.403	-5.403	0.000	0.000	0.000	0.000
375	B	376	GLN	0	-0.124	-0.059	58.724	0.125	0.125	0.000	0.000	0.000	0.000
376	B	377	TYR	0	0.006	0.006	58.006	0.064	0.064	0.000	0.000	0.000	0.000
377	B	378	ARG	1	0.895	0.935	57.438	5.501	5.501	0.000	0.000	0.000	0.000
378	B	379	LYS	1	0.775	0.899	61.362	5.100	5.100	0.000	0.000	0.000	0.000
379	B	380	THR	-1	-0.958	-0.967	64.380	-4.770	-4.770	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ILE)