FMO DATABASE

FMODB ID: P2NMR

Calculation Name: 3B5O-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B5O

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWS1

Base Structure: X-ray

Registration Date: 2018-06-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	378
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3366296.487619
FMO2-HF: Nuclear repulsion	3265944.669269
FMO2-HF: Total energy	-100351.818351
FMO2-MP2: Total energy	-100641.627616

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-13.691	-21.736	27.733	-11.69	-8.001	-0.039

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.001

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	2	GLU	-1	-0.819	-0.909	3.821	-0.006	1.191	-0.002	-0.562	-0.634	0.001
4	A	3	PHE	0	0.070	0.041	3.357	-1.460	-0.416	0.111	-0.480	-0.674	0.004
5	A	4	ASN	0	0.004	0.016	3.878	-1.060	-0.300	0.007	-0.294	-0.474	-0.001
6	A	5	HIS	0	0.002	0.001	5.630	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.020	0.030	8.142	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.040	0.011	7.358	-0.286	-0.286	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.888	0.971	9.627	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.010	-0.005	11.592	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.016	-0.005	12.042	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.025	0.005	12.550	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.036	0.026	15.673	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.018	0.005	17.428	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.020	-0.001	18.701	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.009	0.010	19.993	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	16	GLN	0	0.005	0.068	21.347	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.753	-0.850	23.392	0.061	0.061	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.066	-0.039	22.691	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.063	0.029	26.052	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.027	-0.005	27.698	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.035	0.014	24.324	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.021	-0.012	26.190	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.031	0.003	28.401	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.002	0.007	30.545	0.000	0.000	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.795	-0.864	31.398	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.032	0.028	30.365	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.016	0.005	32.373	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.046	0.021	34.875	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.000	0.003	33.646	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.052	-0.034	36.221	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.044	0.018	38.492	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.023	0.004	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.030	0.006	41.769	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.025	-0.013	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.025	0.017	43.272	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.044	0.016	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.064	0.018	45.109	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.016	0.006	44.601	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.018	0.023	43.846	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.064	0.030	39.077	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.018	0.012	39.913	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.050	-0.042	40.358	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.002	-0.003	35.963	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	MET	0	0.009	0.013	33.952	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	GLN	0	0.019	0.014	36.433	0.002	0.002	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.043	0.030	36.337	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.043	-0.056	27.710	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.000	-0.011	32.023	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.029	-0.018	32.809	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.010	-0.003	25.264	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.040	0.018	27.330	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.953	0.994	28.049	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.899	-0.963	29.274	0.045	0.045	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.009	0.000	23.507	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.031	0.039	24.300	0.007	0.007	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.011	0.006	25.128	0.004	0.004	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.009	-0.014	23.712	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.041	0.018	19.614	0.016	0.016	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.711	-0.803	21.150	0.062	0.062	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.060	-0.023	23.272	0.005	0.005	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.035	0.020	18.093	0.011	0.011	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.829	0.899	18.800	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.826	0.884	19.795	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.822	0.904	19.159	-0.150	-0.150	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.051	0.026	15.551	0.016	0.016	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.009	-0.004	16.981	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.031	-0.009	19.289	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.046	-0.004	16.152	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.011	0.022	16.273	0.020	0.020	0.000	0.000	0.000	0.000
71	A	70	TRP	0	-0.016	-0.005	11.831	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ASN	0	0.009	-0.005	13.950	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.052	0.020	12.381	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.020	0.027	10.911	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.014	-0.009	13.350	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.080	-0.038	16.031	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.837	-0.928	13.034	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.037	-0.022	15.648	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.062	-0.039	17.825	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.892	-0.935	18.231	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	80	ASN	0	0.035	0.025	16.451	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.045	-0.016	20.259	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.840	-0.921	23.298	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.861	-0.913	21.529	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.783	-0.876	23.193	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.047	-0.027	25.833	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.046	0.037	27.919	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.032	-0.003	24.835	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.039	-0.028	24.338	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.036	-0.024	27.708	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.020	0.002	30.781	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.021	0.001	31.866	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.057	-0.014	33.137	0.004	0.004	0.000	0.000	0.000	0.000
94	A	93	SER	0	-0.006	-0.008	30.474	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	HIS	0	0.086	0.011	24.687	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.043	-0.040	29.845	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.012	0.002	31.954	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.001	0.022	31.058	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.036	0.025	31.705	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.024	-0.023	34.380	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.795	-0.886	37.301	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.042	0.026	37.670	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.018	-0.023	36.392	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.847	-0.920	39.910	0.007	0.007	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.971	-0.987	42.185	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.033	-0.014	42.314	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.053	-0.023	40.840	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.021	0.021	44.751	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.076	-0.034	41.713	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.022	0.004	42.563	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.050	0.021	37.414	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.842	0.981	39.053	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.075	-0.045	40.419	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.013	-0.028	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.012	-0.009	39.490	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.025	0.007	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.010	-0.009	38.444	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.001	-0.009	38.678	0.003	0.003	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.027	0.020	35.947	0.004	0.004	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.048	0.013	33.548	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	SER	0	0.021	0.029	33.861	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.829	0.904	33.462	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.044	0.037	27.926	0.006	0.006	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.019	0.008	29.900	0.008	0.008	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.872	0.937	30.364	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.005	0.001	27.731	0.006	0.006	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.049	0.030	24.656	0.011	0.011	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.002	0.010	25.710	0.010	0.010	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.100	-0.058	26.924	0.008	0.008	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.019	-0.008	22.587	0.011	0.011	0.000	0.000	0.000	0.000
131	A	130	PHE	0	0.012	-0.012	20.485	0.021	0.021	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.856	-0.912	23.390	0.104	0.104	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.825	0.934	21.728	-0.193	-0.193	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.049	-0.033	16.588	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.059	0.014	14.885	0.006	0.006	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.694	-0.833	12.761	0.568	0.568	0.000	0.000	0.000	0.000
137	A	136	TYR	0	0.011	0.038	14.712	0.020	0.020	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.017	-0.003	17.374	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.024	0.003	12.916	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.018	0.028	13.982	0.009	0.009	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.000	-0.008	14.920	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.013	-0.030	15.973	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.047	-0.030	11.343	0.005	0.005	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.012	0.007	14.603	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.004	0.025	17.534	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.671	-0.784	13.203	0.012	0.012	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.049	-0.027	15.383	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	147	THR	0	0.000	-0.015	16.986	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.013	0.020	19.902	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.050	0.039	19.227	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.002	0.003	21.252	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.789	-0.855	24.060	0.037	0.037	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.029	0.019	25.305	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	THR	0	0.016	0.007	25.811	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.026	-0.011	28.021	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.017	-0.003	29.669	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.007	0.018	30.546	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.919	0.969	32.716	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.014	-0.013	34.249	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.018	0.002	35.372	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.787	-0.867	36.027	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	161	TRP	0	-0.016	0.037	38.703	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.035	-0.017	39.408	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.011	0.018	39.955	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.786	-0.842	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.025	-0.014	45.679	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.045	-0.020	42.182	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.028	0.015	35.830	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.008	0.012	39.640	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.915	0.956	37.669	0.020	0.020	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.763	-0.871	36.278	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.012	0.020	33.941	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.027	-0.018	33.297	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.010	0.001	29.315	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.017	0.002	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.047	0.013	28.688	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	SER	0	0.015	-0.006	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.730	0.872	25.120	0.024	0.024	0.000	0.000	0.000	0.000
179	A	178	HIS	0	-0.061	-0.030	23.057	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.070	-0.032	23.329	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.901	-0.929	25.567	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	181	NME	0	-0.070	-0.035	24.408	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	187	ACE	0	0.076	0.035	14.141	0.006	0.006	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.099	-0.068	9.963	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.064	0.059	9.193	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.050	0.025	10.403	0.005	0.005	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.921	0.963	5.172	0.589	0.589	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.045	-0.037	5.271	0.259	0.259	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.056	0.047	6.195	-0.123	-0.123	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.031	0.001	7.965	0.030	0.030	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.041	-0.007	2.525	-0.265	0.215	0.908	-0.627	-0.761	0.000
192	A	196	ALA	0	-0.023	-0.012	4.082	-0.173	0.030	0.000	-0.052	-0.152	0.000
193	A	197	TYR	0	-0.015	0.003	6.011	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	198	ILE	0	-0.003	0.032	6.308	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.001	0.005	7.107	0.418	0.418	0.000	0.000	0.000	0.000
196	A	200	PRO	0	0.040	0.013	7.607	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.869	-0.933	9.872	0.465	0.465	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.887	-0.935	12.208	0.323	0.323	0.000	0.000	0.000	0.000
199	A	203	PHE	0	-0.030	-0.024	5.946	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.035	0.021	11.678	-0.066	-0.066	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.761	-0.867	15.296	0.213	0.213	0.000	0.000	0.000	0.000
202	A	206	PHE	0	-0.013	0.007	10.967	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.001	-0.016	13.996	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.011	0.016	15.294	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	209	GLY	0	0.050	0.030	17.572	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	210	PHE	0	-0.015	-0.004	14.967	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.869	0.919	17.586	-0.176	-0.176	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.004	0.004	20.360	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.025	-0.002	20.376	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.013	0.002	19.844	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	215	ASP	-1	-0.751	-0.839	22.785	0.098	0.098	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.001	0.009	25.487	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	217	MET	0	-0.024	-0.007	23.694	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	218	GLN	0	0.018	0.002	26.836	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	219	VAL	0	-0.014	-0.006	28.514	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	220	TRP	0	-0.031	-0.005	29.274	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	221	TRP	0	0.031	0.014	28.235	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	222	GLN	0	-0.003	-0.009	32.532	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.760	-0.827	34.767	0.048	0.048	0.000	0.000	0.000	0.000
220	A	224	LEU	0	0.008	0.007	34.746	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.022	0.013	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	226	GLN	0	0.078	0.047	38.509	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.804	-0.885	39.579	0.031	0.031	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.007	0.018	40.749	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.016	0.007	42.581	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	SER	0	-0.046	-0.010	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.004	-0.003	46.656	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.916	-0.947	48.536	0.011	0.011	0.000	0.000	0.000	0.000
229	A	233	VAL	0	-0.095	-0.029	48.716	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.007	0.001	51.608	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.026	-0.034	53.147	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.031	-0.024	54.416	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	NME	0	-0.013	0.010	55.866	0.000	0.000	0.000	0.000	0.000	0.000
234	A	244	HOH	0	-0.062	-0.063	34.113	0.001	0.001	0.000	0.000	0.000	0.000
235	A	245	HOH	0	0.019	0.016	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	247	HOH	0	-0.012	-0.007	30.305	0.002	0.002	0.000	0.000	0.000	0.000
237	A	248	HOH	0	-0.029	-0.028	31.229	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	HOH	0	-0.011	-0.015	32.739	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	250	HOH	0	-0.042	-0.034	23.566	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	251	HOH	0	-0.010	-0.010	23.749	0.006	0.006	0.000	0.000	0.000	0.000
241	A	253	HOH	0	-0.006	-0.002	18.252	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	254	HOH	0	0.001	-0.001	31.399	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	256	HOH	0	0.043	0.038	33.701	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	HOH	0	0.039	0.030	29.923	0.002	0.002	0.000	0.000	0.000	0.000
245	A	258	HOH	0	-0.043	-0.043	33.433	0.002	0.002	0.000	0.000	0.000	0.000
246	A	259	HOH	0	-0.022	-0.015	28.517	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	HOH	0	0.009	0.006	28.241	0.000	0.000	0.000	0.000	0.000	0.000
248	A	261	HOH	0	0.009	0.008	37.386	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	HOH	0	-0.042	-0.047	22.978	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	264	HOH	0	-0.031	-0.027	17.473	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	265	HOH	0	-0.009	-0.007	21.522	0.000	0.000	0.000	0.000	0.000	0.000
252	A	267	HOH	0	-0.049	-0.033	26.850	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	268	HOH	0	-0.047	-0.045	43.369	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	HOH	0	-0.016	-0.015	19.608	0.001	0.001	0.000	0.000	0.000	0.000
255	A	270	HOH	0	-0.032	-0.030	44.601	0.000	0.000	0.000	0.000	0.000	0.000
256	A	271	HOH	0	0.001	-0.011	41.025	0.001	0.001	0.000	0.000	0.000	0.000
257	A	273	HOH	0	0.003	-0.011	34.225	0.002	0.002	0.000	0.000	0.000	0.000
258	A	274	HOH	0	-0.033	-0.022	39.608	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	HOH	0	-0.042	-0.032	17.993	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	276	HOH	0	-0.020	-0.005	13.615	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	277	HOH	0	0.023	0.016	20.596	0.005	0.005	0.000	0.000	0.000	0.000
262	A	279	HOH	0	-0.015	-0.015	44.530	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	HOH	0	-0.052	-0.034	37.839	0.000	0.000	0.000	0.000	0.000	0.000
264	A	282	HOH	0	-0.034	-0.013	44.087	0.000	0.000	0.000	0.000	0.000	0.000
265	A	283	HOH	0	-0.034	-0.026	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	284	HOH	0	-0.029	-0.024	13.721	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	286	HOH	0	0.011	0.008	34.140	0.001	0.001	0.000	0.000	0.000	0.000
268	A	287	HOH	0	0.018	0.014	41.845	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	HOH	0	0.016	0.021	36.354	0.001	0.001	0.000	0.000	0.000	0.000
270	A	289	HOH	0	-0.028	-0.028	24.083	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	290	HOH	0	0.013	0.000	45.628	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	HOH	0	-0.048	-0.034	31.613	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	HOH	0	-0.036	-0.027	16.851	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	293	HOH	0	-0.036	-0.031	38.632	0.000	0.000	0.000	0.000	0.000	0.000
275	A	295	HOH	0	0.011	-0.007	26.989	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	296	HOH	0	-0.009	-0.001	26.646	0.001	0.001	0.000	0.000	0.000	0.000
277	A	297	HOH	0	-0.050	-0.051	28.098	0.001	0.001	0.000	0.000	0.000	0.000
278	A	299	HOH	0	-0.040	-0.025	22.807	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	300	HOH	0	0.004	0.003	19.554	0.005	0.005	0.000	0.000	0.000	0.000
280	A	301	HOH	0	0.048	0.038	14.274	0.002	0.002	0.000	0.000	0.000	0.000
281	A	302	HOH	0	-0.051	-0.039	5.260	-0.194	-0.194	0.000	0.000	0.000	0.000
282	A	303	HOH	0	-0.044	-0.031	31.875	0.001	0.001	0.000	0.000	0.000	0.000
283	A	304	HOH	0	-0.018	-0.002	27.894	0.000	0.000	0.000	0.000	0.000	0.000
284	A	305	HOH	0	0.010	0.011	30.388	0.001	0.001	0.000	0.000	0.000	0.000
285	A	306	HOH	0	-0.016	-0.009	24.059	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	307	HOH	0	-0.022	-0.023	21.082	0.004	0.004	0.000	0.000	0.000	0.000
287	A	310	HOH	0	-0.010	-0.014	45.307	0.000	0.000	0.000	0.000	0.000	0.000
288	A	311	HOH	0	-0.026	-0.016	38.930	0.001	0.001	0.000	0.000	0.000	0.000
289	A	312	HOH	0	-0.063	-0.051	44.231	0.000	0.000	0.000	0.000	0.000	0.000
290	A	313	HOH	0	0.001	-0.002	44.329	0.000	0.000	0.000	0.000	0.000	0.000
291	A	314	HOH	0	-0.018	-0.005	37.737	0.000	0.000	0.000	0.000	0.000	0.000
292	A	315	HOH	0	-0.019	-0.012	17.827	0.005	0.005	0.000	0.000	0.000	0.000
293	A	318	HOH	0	-0.012	-0.005	40.278	0.000	0.000	0.000	0.000	0.000	0.000
294	A	319	HOH	0	-0.008	-0.015	15.862	0.009	0.009	0.000	0.000	0.000	0.000
295	A	320	HOH	0	0.022	0.015	30.841	0.001	0.001	0.000	0.000	0.000	0.000
296	A	322	HOH	0	-0.039	-0.027	36.257	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	323	HOH	0	-0.087	-0.064	43.860	0.000	0.000	0.000	0.000	0.000	0.000
298	A	324	HOH	0	-0.068	-0.054	36.776	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	325	HOH	0	-0.072	-0.090	20.474	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	327	HOH	0	-0.026	-0.028	48.291	0.000	0.000	0.000	0.000	0.000	0.000
301	A	328	HOH	0	-0.018	0.013	2.675	-3.579	-2.512	0.452	-0.764	-0.756	0.009
302	A	329	HOH	0	0.042	0.023	26.666	0.001	0.001	0.000	0.000	0.000	0.000
303	A	330	HOH	0	-0.053	-0.040	18.560	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	332	HOH	0	-0.028	-0.018	8.695	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	334	HOH	0	-0.043	-0.027	22.340	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	335	HOH	0	-0.054	-0.038	25.605	0.002	0.002	0.000	0.000	0.000	0.000
307	A	336	HOH	0	-0.025	-0.008	26.592	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	337	HOH	0	-0.044	-0.033	10.383	-0.065	-0.065	0.000	0.000	0.000	0.000
309	A	338	HOH	0	-0.029	-0.030	34.337	0.000	0.000	0.000	0.000	0.000	0.000
310	A	340	HOH	0	-0.044	-0.029	25.644	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	342	HOH	0	-0.022	-0.027	36.982	0.001	0.001	0.000	0.000	0.000	0.000
312	A	344	HOH	0	-0.047	-0.041	15.156	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	346	HOH	0	0.026	0.027	54.999	0.000	0.000	0.000	0.000	0.000	0.000
314	A	348	HOH	0	-0.062	-0.047	19.129	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	349	HOH	0	-0.047	-0.040	4.962	-0.477	-0.455	-0.001	-0.001	-0.020	0.000
316	A	351	HOH	0	-0.029	-0.020	42.242	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	HOH	0	-0.048	-0.048	35.867	0.000	0.000	0.000	0.000	0.000	0.000
318	A	354	HOH	0	-0.032	-0.031	33.194	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	355	HOH	0	-0.010	-0.006	36.688	0.001	0.001	0.000	0.000	0.000	0.000
320	A	356	HOH	0	0.014	0.020	29.514	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	357	HOH	0	-0.049	-0.030	23.967	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	359	HOH	0	-0.023	-0.022	38.569	0.000	0.000	0.000	0.000	0.000	0.000
323	A	360	HOH	0	-0.035	-0.025	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	362	HOH	0	-0.063	-0.063	37.969	0.000	0.000	0.000	0.000	0.000	0.000
325	A	363	HOH	0	-0.026	-0.023	35.792	0.000	0.000	0.000	0.000	0.000	0.000
326	A	364	HOH	0	-0.061	-0.046	39.815	0.001	0.001	0.000	0.000	0.000	0.000
327	A	365	HOH	0	0.022	0.017	48.814	0.000	0.000	0.000	0.000	0.000	0.000
328	A	370	HOH	0	-0.023	-0.026	26.147	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	371	HOH	0	-0.007	-0.007	45.102	0.000	0.000	0.000	0.000	0.000	0.000
330	A	373	HOH	0	0.026	0.034	38.192	0.001	0.001	0.000	0.000	0.000	0.000
331	A	376	HOH	0	0.013	-0.004	11.944	0.032	0.032	0.000	0.000	0.000	0.000
332	A	378	HOH	0	-0.026	-0.026	11.188	-0.049	-0.049	0.000	0.000	0.000	0.000
333	A	379	HOH	0	-0.035	-0.023	8.371	-0.093	-0.093	0.000	0.000	0.000	0.000
334	A	381	HOH	0	0.024	0.017	53.548	0.000	0.000	0.000	0.000	0.000	0.000
335	A	383	HOH	0	-0.085	-0.104	21.855	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	390	HOH	0	0.015	0.009	31.496	0.000	0.000	0.000	0.000	0.000	0.000
337	A	391	HOH	0	-0.031	-0.029	34.988	0.000	0.000	0.000	0.000	0.000	0.000
338	A	394	HOH	0	-0.010	-0.010	24.791	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	395	HOH	0	-0.025	-0.017	27.669	0.004	0.004	0.000	0.000	0.000	0.000
340	A	397	HOH	0	0.012	0.004	19.789	0.005	0.005	0.000	0.000	0.000	0.000
341	A	402	HOH	0	0.010	0.033	22.487	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	405	HOH	0	-0.051	-0.054	26.599	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	407	HOH	0	0.022	0.007	13.506	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	408	HOH	0	0.006	-0.009	14.867	0.001	0.001	0.000	0.000	0.000	0.000
345	A	412	HOH	0	-0.028	-0.014	27.708	0.002	0.002	0.000	0.000	0.000	0.000
346	A	415	HOH	0	-0.012	-0.027	1.582	-2.363	-10.255	16.112	-5.573	-2.647	-0.019
347	A	416	HOH	0	-0.036	-0.024	10.550	-0.037	-0.037	0.000	0.000	0.000	0.000
348	A	417	HOH	0	0.032	0.030	23.484	0.004	0.004	0.000	0.000	0.000	0.000
349	A	425	HOH	0	0.001	-0.010	16.153	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	427	HOH	0	0.030	0.022	1.864	-4.468	-9.394	10.146	-3.337	-1.883	-0.033
351	A	428	HOH	0	-0.065	-0.040	50.613	0.000	0.000	0.000	0.000	0.000	0.000
352	A	429	HOH	0	0.015	0.016	46.140	0.000	0.000	0.000	0.000	0.000	0.000
353	A	430	HOH	0	0.038	0.027	38.735	0.000	0.000	0.000	0.000	0.000	0.000
354	A	431	HOH	0	-0.093	-0.073	41.825	0.000	0.000	0.000	0.000	0.000	0.000
355	A	438	HOH	0	-0.056	-0.060	4.841	-0.342	-0.342	0.000	0.000	0.000	0.000
356	A	439	HOH	0	-0.042	-0.031	26.764	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	440	HOH	0	-0.043	-0.031	24.916	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	445	HOH	0	0.011	0.020	26.204	0.003	0.003	0.000	0.000	0.000	0.000
359	A	447	HOH	0	-0.034	-0.033	15.525	0.006	0.006	0.000	0.000	0.000	0.000
360	A	449	HOH	0	-0.048	-0.023	46.873	0.000	0.000	0.000	0.000	0.000	0.000
361	A	450	HOH	0	-0.010	-0.014	46.212	0.000	0.000	0.000	0.000	0.000	0.000
362	A	451	HOH	0	-0.027	-0.023	47.009	0.000	0.000	0.000	0.000	0.000	0.000
363	A	454	HOH	0	-0.029	-0.018	9.850	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	457	HOH	0	-0.042	-0.030	19.563	0.002	0.002	0.000	0.000	0.000	0.000
365	A	461	HOH	0	-0.052	-0.030	34.664	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	463	HOH	0	-0.033	-0.046	10.887	0.005	0.005	0.000	0.000	0.000	0.000
367	A	465	HOH	0	-0.039	-0.027	21.024	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	467	HOH	0	-0.024	-0.017	45.492	0.000	0.000	0.000	0.000	0.000	0.000
369	A	468	HOH	0	-0.111	-0.088	41.864	0.000	0.000	0.000	0.000	0.000	0.000
370	A	471	HOH	0	-0.037	-0.023	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	472	HOH	0	-0.043	-0.045	30.085	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	473	HOH	0	-0.039	-0.022	44.058	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	474	HOH	0	-0.005	0.016	29.166	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	477	HOH	0	-0.026	-0.009	12.353	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	478	HOH	0	0.019	0.047	24.943	0.000	0.000	0.000	0.000	0.000	0.000
376	A	479	HOH	0	-0.004	-0.006	8.993	-0.065	-0.065	0.000	0.000	0.000	0.000
377	A	480	HOH	0	-0.034	-0.028	41.263	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	481	HOH	0	-0.030	-0.023	24.127	-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:0:GLY)