FMO DATABASE

FMODB ID: XM96Z

Calculation Name: 4BJI-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BJI

Chain ID: A

ChEMBL ID:

UniProt ID: O14229

Base Structure: X-ray

Registration Date: 2018-07-26

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	410
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3171237.666189
FMO2-HF: Nuclear repulsion	3073634.842081
FMO2-HF: Total energy	-97602.824108
FMO2-MP2: Total energy	-97882.789434

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:189:ACE)

Summations of interaction energy for fragment #1(A:189:ACE)

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.
1.955	2.74	-0.012	-0.327	-0.446	0

Interaction energy analysis for fragmet #1(A:189:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.016

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].
3	A	191	VAL	0	0.009	0.034	3.838	0.881	1.650	-0.011	-0.324	-0.434
4	A	192	TRP	0	0.031	0.005	6.394	0.111	0.111	0.000	0.000	0.000
5	A	193	ILE	0	0.008	0.018	9.354	0.158	0.158	0.000	0.000	0.000
6	A	194	ILE	0	0.009	0.011	11.982	-0.072	-0.072	0.000	0.000	0.000
7	A	195	THR	0	-0.050	-0.029	14.182	0.029	0.029	0.000	0.000	0.000
8	A	196	THR	0	0.056	0.035	16.792	0.004	0.004	0.000	0.000	0.000
9	A	197	ASN	0	-0.013	-0.006	20.570	0.011	0.011	0.000	0.000	0.000
10	A	198	MET	0	-0.007	-0.014	23.433	0.002	0.002	0.000	0.000	0.000
11	A	199	GLY	0	0.013	0.021	26.531	0.009	0.009	0.000	0.000	0.000
12	A	200	VAL	0	-0.066	-0.007	23.197	0.004	0.004	0.000	0.000	0.000
13	A	201	GLU	-1	-0.910	-0.947	25.961	-0.094	-0.094	0.000	0.000	0.000
14	A	202	SER	0	-0.002	0.011	26.745	0.012	0.012	0.000	0.000	0.000
15	A	203	VAL	0	-0.042	-0.012	24.067	-0.016	-0.016	0.000	0.000	0.000
16	A	204	PRO	0	0.026	0.019	19.687	0.008	0.008	0.000	0.000	0.000
17	A	205	THR	0	0.027	0.012	22.007	0.004	0.004	0.000	0.000	0.000
18	A	206	CYS	0	0.018	0.019	19.700	0.015	0.015	0.000	0.000	0.000
19	A	207	ARG	1	0.847	0.952	15.408	0.094	0.094	0.000	0.000	0.000
20	A	208	HIS	0	0.054	0.019	12.523	0.029	0.029	0.000	0.000	0.000
21	A	209	SER	0	0.066	0.024	14.342	0.009	0.009	0.000	0.000	0.000
22	A	210	LYS	1	0.870	0.932	9.963	0.486	0.486	0.000	0.000	0.000
23	A	211	LEU	0	-0.078	-0.005	9.680	-0.005	-0.005	0.000	0.000	0.000
24	A	212	GLY	0	0.065	0.041	11.415	0.029	0.029	0.000	0.000	0.000
25	A	213	GLU	-1	-0.852	-0.929	13.387	-0.052	-0.052	0.000	0.000	0.000
26	A	214	PRO	0	-0.063	0.023	12.860	0.035	0.035	0.000	0.000	0.000
27	A	215	SER	0	0.070	0.010	12.668	-0.001	-0.001	0.000	0.000	0.000
28	A	216	LYS	1	1.058	1.014	14.930	-0.094	-0.094	0.000	0.000	0.000
29	A	217	THR	0	0.019	0.027	14.564	-0.013	-0.013	0.000	0.000	0.000
30	A	218	ILE	0	-0.013	-0.008	11.269	-0.017	-0.017	0.000	0.000	0.000
31	A	219	GLN	0	0.000	0.010	14.650	-0.029	-0.029	0.000	0.000	0.000
32	A	220	GLU	-1	-0.804	-0.858	17.857	0.039	0.039	0.000	0.000	0.000
33	A	221	VAL	0	0.005	0.001	15.578	-0.012	-0.012	0.000	0.000	0.000
34	A	222	ILE	0	-0.020	-0.013	15.187	-0.016	-0.016	0.000	0.000	0.000
35	A	223	GLU	-1	-0.816	-0.909	18.594	-0.030	-0.030	0.000	0.000	0.000
36	A	224	ALA	0	0.030	0.038	21.114	-0.003	-0.003	0.000	0.000	0.000
37	A	225	LEU	0	-0.022	-0.017	16.972	-0.006	-0.006	0.000	0.000	0.000
38	A	226	LYS	1	0.856	0.942	21.500	0.035	0.035	0.000	0.000	0.000
39	A	227	PRO	0	0.075	0.039	23.793	-0.004	-0.004	0.000	0.000	0.000
40	A	228	LEU	0	-0.026	-0.008	22.836	0.000	0.000	0.000	0.000	0.000
41	A	229	PHE	0	-0.009	-0.005	19.546	-0.006	-0.006	0.000	0.000	0.000
42	A	230	GLU	-1	-0.802	-0.869	25.108	-0.057	-0.057	0.000	0.000	0.000
43	A	231	LYS	1	0.876	0.950	28.526	0.030	0.030	0.000	0.000	0.000
44	A	232	ARG	1	0.780	0.878	26.421	0.066	0.066	0.000	0.000	0.000
45	A	233	PRO	0	0.030	0.033	26.166	-0.005	-0.005	0.000	0.000	0.000
46	A	234	VAL	0	0.024	0.013	24.027	-0.012	-0.012	0.000	0.000	0.000
47	A	235	TRP	0	0.020	0.007	21.724	0.012	0.012	0.000	0.000	0.000
48	A	236	THR	0	0.004	0.025	20.852	-0.014	-0.014	0.000	0.000	0.000
49	A	237	ARG	1	0.874	0.922	13.413	0.110	0.110	0.000	0.000	0.000
50	A	238	ARG	1	0.851	0.938	18.570	0.061	0.061	0.000	0.000	0.000
51	A	239	ALA	0	0.069	0.026	21.173	0.011	0.011	0.000	0.000	0.000
52	A	240	LEU	0	0.035	0.028	19.121	0.008	0.008	0.000	0.000	0.000
53	A	241	LEU	0	-0.044	-0.009	16.789	0.011	0.011	0.000	0.000	0.000
54	A	242	ASN	0	-0.067	-0.044	20.733	0.016	0.016	0.000	0.000	0.000
55	A	243	HIS	0	-0.091	-0.025	23.754	0.006	0.006	0.000	0.000	0.000
56	A	244	LEU	0	-0.019	-0.012	18.951	0.001	0.001	0.000	0.000	0.000
57	A	245	ASP	-1	-0.715	-0.816	21.790	0.038	0.038	0.000	0.000	0.000
58	A	246	PRO	0	0.036	0.008	20.732	0.000	0.000	0.000	0.000	0.000
59	A	247	SER	0	-0.066	-0.048	19.241	0.008	0.008	0.000	0.000	0.000
60	A	248	TYR	0	-0.036	-0.066	16.606	0.011	0.011	0.000	0.000	0.000
61	A	249	THR	0	-0.046	-0.030	15.394	-0.018	-0.018	0.000	0.000	0.000
62	A	250	HIS	0	-0.011	0.037	11.064	-0.059	-0.059	0.000	0.000	0.000
63	A	251	TYR	0	0.076	0.043	10.584	0.047	0.047	0.000	0.000	0.000
64	A	252	LEU	0	0.043	0.038	12.038	-0.038	-0.038	0.000	0.000	0.000
65	A	253	LYS	1	0.879	0.931	6.302	0.179	0.179	0.000	0.000	0.000
66	A	254	PHE	0	-0.013	-0.015	4.650	-0.164	-0.148	-0.001	-0.003	-0.012
67	A	255	ALA	0	0.065	0.041	9.733	-0.016	-0.016	0.000	0.000	0.000
68	A	256	LEU	0	0.013	0.010	13.471	-0.012	-0.012	0.000	0.000	0.000
69	A	257	PRO	0	-0.032	-0.006	10.346	0.013	0.013	0.000	0.000	0.000
70	A	258	TYR	0	-0.018	-0.023	11.707	-0.006	-0.006	0.000	0.000	0.000
71	A	259	LEU	0	-0.054	-0.009	15.813	0.021	0.021	0.000	0.000	0.000
72	A	260	SER	0	0.015	0.013	16.972	0.012	0.012	0.000	0.000	0.000
73	A	261	TYR	0	0.024	0.016	16.698	-0.040	-0.040	0.000	0.000	0.000
74	A	262	LEU	0	-0.051	-0.021	14.431	0.019	0.019	0.000	0.000	0.000
75	A	263	TRP	0	0.020	0.027	17.725	-0.022	-0.022	0.000	0.000	0.000
76	A	264	THR	0	-0.027	-0.034	16.671	-0.002	-0.002	0.000	0.000	0.000
77	A	265	SER	0	-0.016	0.003	19.730	0.011	0.011	0.000	0.000	0.000
78	A	266	GLY	0	0.065	0.052	23.430	-0.002	-0.002	0.000	0.000	0.000
79	A	267	PRO	0	-0.035	-0.009	26.451	-0.003	-0.003	0.000	0.000	0.000
80	A	268	PHE	0	0.082	0.021	25.001	0.007	0.007	0.000	0.000	0.000
81	A	269	ARG	1	0.859	0.949	21.443	0.133	0.133	0.000	0.000	0.000
82	A	270	ASP	-1	-0.799	-0.894	19.091	-0.177	-0.177	0.000	0.000	0.000
83	A	271	THR	0	-0.048	-0.025	20.190	0.011	0.011	0.000	0.000	0.000
84	A	272	TYR	0	-0.004	-0.024	13.416	-0.008	-0.008	0.000	0.000	0.000
85	A	273	THR	0	0.006	0.005	19.537	0.027	0.027	0.000	0.000	0.000
86	A	274	ARG	1	0.878	0.944	21.158	0.057	0.057	0.000	0.000	0.000
87	A	275	PHE	0	-0.025	-0.017	16.918	0.000	0.000	0.000	0.000	0.000
88	A	276	GLY	0	0.071	0.034	22.821	0.013	0.013	0.000	0.000	0.000
89	A	277	TYR	0	-0.058	-0.015	25.690	0.006	0.006	0.000	0.000	0.000
90	A	278	ASP	-1	-0.680	-0.835	26.270	-0.118	-0.118	0.000	0.000	0.000
91	A	279	PRO	0	0.022	0.019	26.588	0.008	0.008	0.000	0.000	0.000
92	A	280	ARG	1	0.767	0.845	28.246	0.120	0.120	0.000	0.000	0.000
93	A	281	LYS	1	0.873	0.930	31.492	0.089	0.089	0.000	0.000	0.000
94	A	282	ASP	-1	-0.773	-0.846	32.869	-0.057	-0.057	0.000	0.000	0.000
95	A	283	SER	0	0.036	0.000	34.042	-0.003	-0.003	0.000	0.000	0.000
96	A	284	ASN	0	0.008	0.009	35.208	0.003	0.003	0.000	0.000	0.000
97	A	285	ALA	0	-0.014	-0.008	30.392	0.000	0.000	0.000	0.000	0.000
98	A	286	ALA	0	0.022	0.009	31.516	-0.005	-0.005	0.000	0.000	0.000
99	A	287	ALA	0	0.012	0.019	33.316	-0.001	-0.001	0.000	0.000	0.000
100	A	288	TYR	0	-0.028	-0.047	27.904	-0.001	-0.001	0.000	0.000	0.000
101	A	289	GLN	0	-0.010	0.003	27.830	-0.006	-0.006	0.000	0.000	0.000
102	A	290	ALA	0	0.002	0.003	25.475	0.006	0.006	0.000	0.000	0.000
103	A	291	LEU	0	-0.009	0.003	27.420	-0.003	-0.003	0.000	0.000	0.000
104	A	292	PHE	0	-0.016	-0.012	23.217	0.000	0.000	0.000	0.000	0.000
105	A	293	PHE	0	-0.020	-0.004	26.843	0.004	0.004	0.000	0.000	0.000
106	A	294	LYS	1	0.961	0.983	26.470	0.078	0.078	0.000	0.000	0.000
107	A	295	LEU	0	0.017	0.006	27.691	0.004	0.004	0.000	0.000	0.000
108	A	296	LYS	1	1.008	1.008	27.428	0.028	0.028	0.000	0.000	0.000
109	A	297	LEU	0	0.011	0.026	22.929	0.006	0.006	0.000	0.000	0.000
110	A	298	ASN	0	-0.032	-0.035	25.025	-0.003	-0.003	0.000	0.000	0.000
111	A	299	GLY	0	0.046	0.035	27.705	0.000	0.000	0.000	0.000	0.000
112	A	300	LYS	1	0.869	0.960	28.684	0.020	0.020	0.000	0.000	0.000
113	A	301	HIS	0	0.054	0.026	30.523	0.000	0.000	0.000	0.000	0.000
114	A	302	LYS	1	0.956	0.968	27.671	-0.023	-0.023	0.000	0.000	0.000
115	A	303	GLY	0	0.073	0.029	28.542	-0.003	-0.003	0.000	0.000	0.000
116	A	304	THR	0	-0.004	0.024	28.149	0.002	0.002	0.000	0.000	0.000
117	A	305	LYS	1	0.948	0.963	22.200	-0.010	-0.010	0.000	0.000	0.000
118	A	306	THR	0	0.030	0.022	25.328	-0.007	-0.007	0.000	0.000	0.000
119	A	307	HIS	0	0.033	0.012	25.427	-0.004	-0.004	0.000	0.000	0.000
120	A	308	VAL	0	0.015	0.027	27.161	-0.004	-0.004	0.000	0.000	0.000
121	A	309	PHE	0	0.015	0.015	30.979	0.001	0.001	0.000	0.000	0.000
122	A	310	ASP	-1	-0.716	-0.835	33.121	-0.023	-0.023	0.000	0.000	0.000
123	A	311	GLY	0	0.071	0.038	35.949	0.002	0.002	0.000	0.000	0.000
124	A	312	LYS	1	0.876	0.931	37.287	0.018	0.018	0.000	0.000	0.000
125	A	313	THR	0	-0.064	-0.033	33.672	0.003	0.003	0.000	0.000	0.000
126	A	314	LEU	0	0.050	0.021	34.691	-0.003	-0.003	0.000	0.000	0.000
127	A	315	PHE	0	-0.040	-0.018	31.488	0.001	0.001	0.000	0.000	0.000
128	A	316	PRO	0	0.009	0.018	29.600	0.001	0.001	0.000	0.000	0.000
129	A	317	THR	0	-0.050	-0.042	24.538	-0.003	-0.003	0.000	0.000	0.000
130	A	318	ASN	0	-0.003	0.006	24.016	-0.014	-0.014	0.000	0.000	0.000
131	A	319	ARG	1	0.816	0.892	24.043	0.053	0.053	0.000	0.000	0.000
132	A	320	VAL	0	-0.002	0.011	22.161	-0.003	-0.003	0.000	0.000	0.000
133	A	321	TYR	0	-0.006	0.024	25.176	0.004	0.004	0.000	0.000	0.000
134	A	322	GLN	0	0.018	-0.010	25.404	-0.004	-0.004	0.000	0.000	0.000
135	A	323	VAL	0	0.026	0.013	28.691	0.006	0.006	0.000	0.000	0.000
136	A	324	CYS	0	0.011	0.022	30.370	0.003	0.003	0.000	0.000	0.000
137	A	325	ASP	-1	-0.806	-0.851	28.251	-0.052	-0.052	0.000	0.000	0.000
138	A	326	ILE	0	-0.034	-0.013	31.769	0.003	0.003	0.000	0.000	0.000
139	A	327	VAL	0	0.050	0.024	34.461	0.001	0.001	0.000	0.000	0.000
140	A	328	ASP	-1	-0.741	-0.837	37.165	-0.026	-0.026	0.000	0.000	0.000
141	A	329	PRO	0	0.034	0.030	39.186	-0.002	-0.002	0.000	0.000	0.000
142	A	330	THR	0	-0.033	-0.023	42.065	0.000	0.000	0.000	0.000	0.000
143	A	331	ILE	0	0.010	-0.002	37.443	-0.001	-0.001	0.000	0.000	0.000
144	A	332	ALA	0	-0.015	0.001	38.843	-0.002	-0.002	0.000	0.000	0.000
145	A	333	PRO	0	0.059	0.032	39.790	-0.002	-0.002	0.000	0.000	0.000
146	A	334	LEU	0	-0.022	0.005	41.029	-0.001	-0.001	0.000	0.000	0.000
147	A	335	LEU	0	0.003	-0.008	35.729	-0.002	-0.002	0.000	0.000	0.000
148	A	336	LYS	1	0.941	0.991	39.747	0.029	0.029	0.000	0.000	0.000
149	A	337	ASP	-1	-0.765	-0.854	41.368	-0.030	-0.030	0.000	0.000	0.000
150	A	338	THR	0	-0.097	-0.015	40.612	0.000	0.000	0.000	0.000	0.000
151	A	339	GLN	0	0.071	0.060	42.788	0.000	0.000	0.000	0.000	0.000
152	A	340	LEU	0	-0.011	0.010	38.144	-0.002	-0.002	0.000	0.000	0.000
153	A	341	ARG	1	0.889	0.937	38.097	0.062	0.062	0.000	0.000	0.000
154	A	342	SER	0	0.042	0.021	40.442	0.000	0.000	0.000	0.000	0.000
155	A	343	GLU	-1	-0.899	-0.938	36.575	-0.067	-0.067	0.000	0.000	0.000
156	A	344	CYS	0	-0.074	0.010	32.312	-0.001	-0.001	0.000	0.000	0.000
157	A	345	HIS	0	0.036	0.025	34.040	-0.006	-0.006	0.000	0.000	0.000
158	A	346	ARG	1	0.937	0.952	30.678	0.089	0.089	0.000	0.000	0.000
159	A	347	ASP	-1	-0.812	-0.899	30.075	-0.096	-0.096	0.000	0.000	0.000
160	A	348	THR	0	0.013	-0.013	31.523	-0.003	-0.003	0.000	0.000	0.000
161	A	349	GLY	0	0.024	0.012	32.748	0.003	0.003	0.000	0.000	0.000
162	A	350	TRP	0	0.011	-0.004	33.120	0.004	0.004	0.000	0.000	0.000
163	A	351	TYR	0	-0.001	0.016	34.100	0.006	0.006	0.000	0.000	0.000
164	A	352	ARG	1	0.864	0.904	38.010	0.037	0.037	0.000	0.000	0.000
165	A	353	SER	0	-0.009	-0.011	38.866	0.001	0.001	0.000	0.000	0.000
166	A	354	GLY	0	0.058	0.034	39.894	-0.001	-0.001	0.000	0.000	0.000
167	A	355	ARG	1	0.827	0.913	40.537	0.038	0.038	0.000	0.000	0.000
168	A	356	TYR	0	-0.027	-0.013	31.130	-0.001	-0.001	0.000	0.000	0.000
169	A	357	TYR	0	-0.014	-0.034	34.346	-0.003	-0.003	0.000	0.000	0.000
170	A	358	LYS	1	0.935	0.995	38.308	0.033	0.033	0.000	0.000	0.000
171	A	359	VAL	0	0.022	0.007	35.890	0.001	0.001	0.000	0.000	0.000
172	A	360	ARG	1	0.852	0.918	33.161	0.057	0.057	0.000	0.000	0.000
173	A	361	ASP	-1	-0.781	-0.877	35.717	-0.046	-0.046	0.000	0.000	0.000
174	A	362	LEU	0	0.016	0.016	38.282	0.002	0.002	0.000	0.000	0.000
175	A	363	MET	0	-0.023	-0.007	32.049	0.001	0.001	0.000	0.000	0.000
176	A	364	ARG	1	0.871	0.930	33.748	0.046	0.046	0.000	0.000	0.000
177	A	365	GLU	-1	-0.834	-0.892	35.150	-0.030	-0.030	0.000	0.000	0.000
178	A	366	LYS	1	0.841	0.907	37.259	0.030	0.030	0.000	0.000	0.000
179	A	367	LEU	0	-0.038	-0.024	30.876	0.002	0.002	0.000	0.000	0.000
180	A	368	PHE	0	-0.006	0.000	34.507	0.000	0.000	0.000	0.000	0.000
181	A	369	ALA	0	0.079	0.055	36.022	0.002	0.002	0.000	0.000	0.000
182	A	370	LEU	0	0.010	0.017	34.741	0.002	0.002	0.000	0.000	0.000
183	A	371	ILE	0	-0.163	-0.086	30.987	0.002	0.002	0.000	0.000	0.000
184	A	372	GLU	-1	-0.855	-0.918	33.460	-0.019	-0.019	0.000	0.000	0.000
185	A	373	GLY	0	-0.035	-0.009	36.309	0.003	0.003	0.000	0.000	0.000
186	A	374	GLU	-1	-0.878	-0.902	37.773	-0.014	-0.014	0.000	0.000	0.000
187	A	375	MET	0	0.006	-0.005	39.662	-0.002	-0.002	0.000	0.000	0.000
188	A	376	PRO	0	-0.011	0.001	39.501	0.000	0.000	0.000	0.000	0.000
189	A	377	SER	0	0.036	0.038	42.224	0.001	0.001	0.000	0.000	0.000
190	A	378	GLU	-1	-0.926	-0.979	45.801	-0.019	-0.019	0.000	0.000	0.000
191	A	379	VAL	0	0.038	0.025	47.346	-0.001	-0.001	0.000	0.000	0.000
192	A	380	ALA	0	0.035	0.008	45.811	-0.001	-0.001	0.000	0.000	0.000
193	A	381	VAL	0	0.014	-0.006	42.426	-0.002	-0.002	0.000	0.000	0.000
194	A	382	ASN	0	-0.029	-0.022	45.036	-0.003	-0.003	0.000	0.000	0.000
195	A	383	MET	0	-0.050	-0.013	47.821	0.000	0.000	0.000	0.000	0.000
196	A	384	ILE	0	-0.023	-0.005	41.695	-0.001	-0.001	0.000	0.000	0.000
197	A	385	LEU	0	-0.047	-0.019	44.484	-0.002	-0.002	0.000	0.000	0.000
198	A	386	ASN	0	-0.001	-0.014	45.937	-0.001	-0.001	0.000	0.000	0.000
199	A	387	ALA	0	0.005	0.034	46.661	0.001	0.001	0.000	0.000	0.000
200	A	388	GLU	-1	-0.911	-0.952	48.125	-0.028	-0.028	0.000	0.000	0.000
201	A	389	GLU	-1	-0.836	-0.865	45.004	-0.039	-0.039	0.000	0.000	0.000
202	A	390	VAL	0	0.011	0.004	43.988	0.001	0.001	0.000	0.000	0.000
203	A	391	NME	0	0.001	0.000	44.816	-0.002	-0.002	0.000	0.000	0.000
204	A	2001	HOH	0	-0.030	-0.040	5.957	0.148	0.148	0.000	0.000	0.000
205	A	2002	HOH	0	-0.001	-0.008	8.842	-0.007	-0.007	0.000	0.000	0.000
206	A	2003	HOH	0	-0.010	-0.008	13.325	0.015	0.015	0.000	0.000	0.000
207	A	2004	HOH	0	-0.026	-0.011	11.951	-0.039	-0.039	0.000	0.000	0.000
208	A	2005	HOH	0	-0.016	-0.024	15.173	-0.016	-0.016	0.000	0.000	0.000
209	A	2006	HOH	0	0.029	0.015	15.440	-0.023	-0.023	0.000	0.000	0.000
210	A	2007	HOH	0	-0.002	-0.009	19.616	0.007	0.007	0.000	0.000	0.000
211	A	2008	HOH	0	-0.007	-0.029	21.469	-0.001	-0.001	0.000	0.000	0.000
212	A	2009	HOH	0	0.034	0.033	24.097	-0.007	-0.007	0.000	0.000	0.000
213	A	2011	HOH	0	0.022	0.013	19.909	0.011	0.011	0.000	0.000	0.000
214	A	2012	HOH	0	-0.007	-0.023	25.290	-0.001	-0.001	0.000	0.000	0.000
215	A	2013	HOH	0	-0.028	-0.020	30.931	-0.001	-0.001	0.000	0.000	0.000
216	A	2014	HOH	0	0.038	0.025	29.474	0.000	0.000	0.000	0.000	0.000
217	A	2015	HOH	0	-0.036	-0.022	28.813	0.000	0.000	0.000	0.000	0.000
218	A	2016	HOH	0	-0.002	0.001	28.921	-0.001	-0.001	0.000	0.000	0.000
219	A	2018	HOH	0	0.047	0.025	25.073	0.000	0.000	0.000	0.000	0.000
220	A	2019	HOH	0	0.018	0.009	25.650	-0.003	-0.003	0.000	0.000	0.000
221	A	2020	HOH	0	-0.030	-0.026	30.648	0.001	0.001	0.000	0.000	0.000
222	A	2021	HOH	0	-0.035	-0.025	24.321	0.003	0.003	0.000	0.000	0.000
223	A	2022	HOH	0	-0.022	-0.019	22.320	-0.008	-0.008	0.000	0.000	0.000
224	A	2023	HOH	0	0.002	-0.003	28.721	-0.003	-0.003	0.000	0.000	0.000
225	A	2024	HOH	0	0.008	-0.008	26.455	0.003	0.003	0.000	0.000	0.000
226	A	2025	HOH	0	0.026	0.008	21.061	0.002	0.002	0.000	0.000	0.000
227	A	2026	HOH	0	-0.024	-0.023	24.744	0.000	0.000	0.000	0.000	0.000
228	A	2027	HOH	0	-0.019	-0.020	18.728	0.002	0.002	0.000	0.000	0.000
229	A	2028	HOH	0	0.029	0.014	20.039	-0.008	-0.008	0.000	0.000	0.000
230	A	2029	HOH	0	-0.031	-0.017	17.823	0.008	0.008	0.000	0.000	0.000
231	A	2030	HOH	0	-0.017	-0.023	15.187	0.011	0.011	0.000	0.000	0.000
232	A	2031	HOH	0	-0.002	-0.006	18.508	-0.001	-0.001	0.000	0.000	0.000
233	A	2032	HOH	0	0.013	0.004	12.105	-0.012	-0.012	0.000	0.000	0.000
234	A	2033	HOH	0	0.016	0.010	16.533	-0.011	-0.011	0.000	0.000	0.000
235	A	2034	HOH	0	0.019	0.007	14.645	-0.019	-0.019	0.000	0.000	0.000
236	A	2035	HOH	0	-0.002	-0.012	9.206	-0.025	-0.025	0.000	0.000	0.000
237	A	2036	HOH	0	0.016	0.015	14.978	-0.003	-0.003	0.000	0.000	0.000
238	A	2037	HOH	0	0.012	-0.003	11.216	-0.020	-0.020	0.000	0.000	0.000
239	A	2038	HOH	0	-0.011	-0.011	14.554	0.012	0.012	0.000	0.000	0.000
240	A	2039	HOH	0	0.009	0.023	17.487	0.002	0.002	0.000	0.000	0.000
241	A	2040	HOH	0	0.053	0.043	10.796	-0.018	-0.018	0.000	0.000	0.000
242	A	2041	HOH	0	-0.034	-0.029	20.196	0.003	0.003	0.000	0.000	0.000
243	A	2042	HOH	0	-0.040	-0.032	17.448	0.006	0.006	0.000	0.000	0.000
244	A	2043	HOH	0	-0.005	0.004	18.157	-0.008	-0.008	0.000	0.000	0.000
245	A	2044	HOH	0	0.005	-0.009	19.537	-0.001	-0.001	0.000	0.000	0.000
246	A	2045	HOH	0	0.011	0.007	22.040	0.004	0.004	0.000	0.000	0.000
247	A	2046	HOH	0	0.024	0.016	22.358	-0.002	-0.002	0.000	0.000	0.000
248	A	2047	HOH	0	-0.048	-0.034	25.237	0.000	0.000	0.000	0.000	0.000
249	A	2048	HOH	0	-0.040	-0.039	24.854	0.000	0.000	0.000	0.000	0.000
250	A	2049	HOH	0	-0.024	-0.005	25.397	-0.004	-0.004	0.000	0.000	0.000
251	A	2050	HOH	0	0.032	0.017	26.044	-0.001	-0.001	0.000	0.000	0.000
252	A	2052	HOH	0	-0.061	-0.039	31.054	0.001	0.001	0.000	0.000	0.000
253	A	2053	HOH	0	-0.031	-0.016	30.776	0.001	0.001	0.000	0.000	0.000
254	A	2054	HOH	0	-0.051	-0.036	27.140	-0.001	-0.001	0.000	0.000	0.000
255	A	2055	HOH	0	-0.004	0.002	31.577	-0.002	-0.002	0.000	0.000	0.000
256	A	2056	HOH	0	0.022	0.007	29.097	-0.001	-0.001	0.000	0.000	0.000
257	A	2057	HOH	0	0.019	0.007	27.068	-0.001	-0.001	0.000	0.000	0.000
258	A	2058	HOH	0	0.022	0.013	30.459	-0.002	-0.002	0.000	0.000	0.000
259	A	2059	HOH	0	-0.031	-0.033	23.995	0.004	0.004	0.000	0.000	0.000
260	A	2060	HOH	0	-0.032	-0.050	19.571	0.004	0.004	0.000	0.000	0.000
261	A	2061	HOH	0	-0.015	-0.016	17.814	0.010	0.010	0.000	0.000	0.000
262	A	2062	HOH	0	-0.010	-0.032	11.755	-0.017	-0.017	0.000	0.000	0.000
263	A	2063	HOH	0	0.014	0.000	12.309	0.021	0.021	0.000	0.000	0.000
264	A	2064	HOH	0	0.007	0.007	16.493	-0.007	-0.007	0.000	0.000	0.000
265	A	2065	HOH	0	-0.021	-0.053	10.822	-0.012	-0.012	0.000	0.000	0.000
266	A	2066	HOH	0	0.055	0.024	19.022	-0.006	-0.006	0.000	0.000	0.000
267	A	2067	HOH	0	-0.037	-0.018	24.108	0.001	0.001	0.000	0.000	0.000
268	A	2068	HOH	0	-0.041	-0.028	20.318	-0.001	-0.001	0.000	0.000	0.000
269	A	2070	HOH	0	-0.012	-0.012	26.832	-0.001	-0.001	0.000	0.000	0.000
270	A	2071	HOH	0	0.033	0.027	24.978	0.000	0.000	0.000	0.000	0.000
271	A	2072	HOH	0	0.006	-0.004	23.736	0.000	0.000	0.000	0.000	0.000
272	A	2073	HOH	0	0.012	0.021	13.676	-0.010	-0.010	0.000	0.000	0.000
273	A	2074	HOH	0	-0.015	-0.017	12.462	0.011	0.011	0.000	0.000	0.000
274	A	2076	HOH	0	0.022	0.029	10.794	-0.026	-0.026	0.000	0.000	0.000
275	A	2077	HOH	0	0.055	0.037	9.278	-0.007	-0.007	0.000	0.000	0.000
276	A	2082	HOH	0	-0.040	-0.032	21.708	0.001	0.001	0.000	0.000	0.000
277	A	2087	HOH	0	0.002	-0.002	12.127	0.001	0.001	0.000	0.000	0.000
278	A	2088	HOH	0	-0.007	-0.009	15.452	0.010	0.010	0.000	0.000	0.000
279	A	2089	HOH	0	-0.038	-0.051	19.304	0.005	0.005	0.000	0.000	0.000
280	A	2090	HOH	0	-0.025	-0.030	17.685	-0.015	-0.015	0.000	0.000	0.000
281	A	2091	HOH	0	-0.006	-0.012	18.073	0.005	0.005	0.000	0.000	0.000
282	A	2092	HOH	0	-0.036	-0.020	18.523	0.007	0.007	0.000	0.000	0.000
283	A	2093	HOH	0	0.010	0.009	23.701	0.002	0.002	0.000	0.000	0.000
284	A	2094	HOH	0	-0.026	-0.024	24.620	0.000	0.000	0.000	0.000	0.000
285	A	2095	HOH	0	0.003	-0.005	25.176	0.005	0.005	0.000	0.000	0.000
286	A	2096	HOH	0	-0.028	-0.015	22.519	0.004	0.004	0.000	0.000	0.000
287	A	2098	HOH	0	0.024	0.011	26.102	-0.004	-0.004	0.000	0.000	0.000
288	A	2099	HOH	0	-0.009	0.002	27.133	0.002	0.002	0.000	0.000	0.000
289	A	2100	HOH	0	-0.025	-0.022	29.020	-0.002	-0.002	0.000	0.000	0.000
290	A	2102	HOH	0	0.030	0.029	29.620	0.003	0.003	0.000	0.000	0.000
291	A	2103	HOH	0	0.021	0.007	23.318	-0.005	-0.005	0.000	0.000	0.000
292	A	2105	HOH	0	0.005	0.015	26.727	-0.003	-0.003	0.000	0.000	0.000
293	A	2110	HOH	0	-0.019	-0.014	16.320	-0.002	-0.002	0.000	0.000	0.000
294	A	2113	HOH	0	-0.009	-0.006	15.274	0.017	0.017	0.000	0.000	0.000
295	A	2114	HOH	0	-0.002	-0.020	11.419	0.038	0.038	0.000	0.000	0.000
296	A	2116	HOH	0	0.055	0.074	26.895	0.002	0.002	0.000	0.000	0.000
297	A	2117	HOH	0	-0.054	-0.038	24.049	0.004	0.004	0.000	0.000	0.000
298	A	2118	HOH	0	-0.044	-0.071	28.746	0.001	0.001	0.000	0.000	0.000
299	A	2119	HOH	0	0.029	0.014	31.524	-0.002	-0.002	0.000	0.000	0.000
300	A	2121	HOH	0	-0.051	-0.032	28.133	0.003	0.003	0.000	0.000	0.000
301	A	2124	HOH	0	0.031	0.017	31.041	-0.003	-0.003	0.000	0.000	0.000
302	A	2125	HOH	0	-0.016	0.004	30.899	0.003	0.003	0.000	0.000	0.000
303	A	2128	HOH	0	-0.001	-0.004	34.850	0.001	0.001	0.000	0.000	0.000
304	A	2130	HOH	0	0.035	0.025	37.881	0.000	0.000	0.000	0.000	0.000
305	A	2131	HOH	0	0.007	0.002	35.681	-0.001	-0.001	0.000	0.000	0.000
306	A	2133	HOH	0	-0.039	-0.038	34.408	0.001	0.001	0.000	0.000	0.000
307	A	2135	HOH	0	0.025	0.034	37.428	0.000	0.000	0.000	0.000	0.000
308	A	2136	HOH	0	-0.033	-0.025	39.177	0.001	0.001	0.000	0.000	0.000
309	A	2137	HOH	0	-0.005	-0.010	41.266	-0.001	-0.001	0.000	0.000	0.000
310	A	2142	HOH	0	-0.001	0.014	35.999	0.001	0.001	0.000	0.000	0.000
311	A	2143	HOH	0	-0.039	-0.056	35.504	-0.001	-0.001	0.000	0.000	0.000
312	A	2145	HOH	0	-0.037	-0.074	28.042	-0.001	-0.001	0.000	0.000	0.000
313	A	2146	HOH	0	-0.013	-0.015	24.252	0.002	0.002	0.000	0.000	0.000
314	A	2148	HOH	0	0.044	0.018	31.430	-0.002	-0.002	0.000	0.000	0.000
315	A	2149	HOH	0	0.003	-0.001	23.655	0.001	0.001	0.000	0.000	0.000
316	A	2150	HOH	0	-0.017	-0.014	27.772	-0.001	-0.001	0.000	0.000	0.000
317	A	2151	HOH	0	0.042	0.027	32.268	0.000	0.000	0.000	0.000	0.000
318	A	2152	HOH	0	0.026	0.013	28.533	-0.001	-0.001	0.000	0.000	0.000
319	A	2153	HOH	0	0.017	0.005	21.047	-0.004	-0.004	0.000	0.000	0.000
320	A	2155	HOH	0	0.003	0.001	34.255	0.001	0.001	0.000	0.000	0.000
321	A	2156	HOH	0	-0.024	-0.038	27.462	-0.003	-0.003	0.000	0.000	0.000
322	A	2157	HOH	0	0.013	0.006	30.662	0.000	0.000	0.000	0.000	0.000
323	A	2158	HOH	0	-0.029	-0.024	44.354	0.000	0.000	0.000	0.000	0.000
324	A	2159	HOH	0	-0.038	-0.033	47.079	0.000	0.000	0.000	0.000	0.000
325	A	2160	HOH	0	0.067	0.042	47.725	-0.001	-0.001	0.000	0.000	0.000
326	A	2161	HOH	0	-0.029	-0.024	32.597	0.001	0.001	0.000	0.000	0.000
327	A	2162	HOH	0	-0.004	-0.010	30.206	0.002	0.002	0.000	0.000	0.000
328	A	2163	HOH	0	0.009	-0.006	37.918	-0.001	-0.001	0.000	0.000	0.000
329	A	2164	HOH	0	0.010	0.003	39.642	0.001	0.001	0.000	0.000	0.000
330	A	2165	HOH	0	0.019	0.011	45.358	0.000	0.000	0.000	0.000	0.000
331	A	2166	HOH	0	0.002	-0.006	33.765	0.000	0.000	0.000	0.000	0.000
332	A	2167	HOH	0	-0.007	-0.015	39.544	0.001	0.001	0.000	0.000	0.000
333	A	2168	HOH	0	-0.002	0.007	40.363	0.000	0.000	0.000	0.000	0.000
334	A	2169	HOH	0	-0.003	0.003	32.440	0.000	0.000	0.000	0.000	0.000
335	A	2170	HOH	0	-0.041	-0.027	37.405	0.000	0.000	0.000	0.000	0.000
336	A	2175	HOH	0	-0.011	-0.019	40.959	-0.001	-0.001	0.000	0.000	0.000
337	A	2176	HOH	0	-0.025	-0.014	42.880	0.000	0.000	0.000	0.000	0.000
338	A	2177	HOH	0	-0.025	-0.033	39.376	0.001	0.001	0.000	0.000	0.000
339	A	2178	HOH	0	0.026	0.012	44.495	0.000	0.000	0.000	0.000	0.000
340	A	2179	HOH	0	0.033	0.021	41.678	0.000	0.000	0.000	0.000	0.000
341	A	2180	HOH	0	0.024	0.016	37.239	0.000	0.000	0.000	0.000	0.000
342	A	2181	HOH	0	-0.037	-0.021	33.463	0.001	0.001	0.000	0.000	0.000
343	A	2182	HOH	0	0.025	0.028	21.963	-0.005	-0.005	0.000	0.000	0.000
344	A	2183	HOH	0	0.014	0.010	21.407	0.004	0.004	0.000	0.000	0.000
345	A	2185	HOH	0	-0.016	-0.007	35.578	0.000	0.000	0.000	0.000	0.000
346	A	2187	HOH	0	-0.014	-0.012	31.199	0.002	0.002	0.000	0.000	0.000
347	A	2188	HOH	0	0.003	0.000	35.717	0.000	0.000	0.000	0.000	0.000
348	A	2190	HOH	0	-0.036	-0.025	40.536	0.000	0.000	0.000	0.000	0.000
349	A	2191	HOH	0	-0.017	-0.025	42.157	0.000	0.000	0.000	0.000	0.000
350	A	2192	HOH	0	-0.033	-0.028	44.644	0.000	0.000	0.000	0.000	0.000
351	A	2193	HOH	0	-0.080	-0.084	45.761	0.000	0.000	0.000	0.000	0.000
352	A	2194	HOH	0	0.056	0.082	45.090	0.001	0.001	0.000	0.000	0.000
353	A	2195	HOH	0	0.027	0.014	44.365	-0.001	-0.001	0.000	0.000	0.000
354	A	2196	HOH	0	-0.005	-0.009	37.782	0.000	0.000	0.000	0.000	0.000
355	A	2197	HOH	0	-0.036	-0.025	42.117	0.000	0.000	0.000	0.000	0.000
356	A	2198	HOH	0	-0.045	-0.032	40.557	0.000	0.000	0.000	0.000	0.000
357	A	2199	HOH	0	-0.026	-0.025	45.741	0.000	0.000	0.000	0.000	0.000
358	A	2200	HOH	0	-0.004	0.008	43.320	0.001	0.001	0.000	0.000	0.000
359	A	2201	HOH	0	-0.037	-0.029	40.961	0.001	0.001	0.000	0.000	0.000
360	A	2203	HOH	0	-0.026	-0.023	45.410	0.000	0.000	0.000	0.000	0.000
361	A	2205	HOH	0	-0.035	-0.037	46.953	0.000	0.000	0.000	0.000	0.000
362	A	2206	HOH	0	-0.006	-0.015	41.306	-0.001	-0.001	0.000	0.000	0.000
363	A	2207	HOH	0	0.004	0.002	44.075	0.000	0.000	0.000	0.000	0.000
364	A	2208	HOH	0	-0.025	-0.020	49.792	0.000	0.000	0.000	0.000	0.000
365	A	2209	HOH	0	-0.021	-0.024	48.078	0.001	0.001	0.000	0.000	0.000
366	A	2210	HOH	0	-0.013	-0.011	44.075	0.000	0.000	0.000	0.000	0.000
367	A	2211	HOH	0	0.006	0.004	49.042	-0.001	-0.001	0.000	0.000	0.000
368	A	2212	HOH	0	0.051	0.026	42.698	0.000	0.000	0.000	0.000	0.000
369	A	2213	HOH	0	-0.037	-0.023	43.578	0.000	0.000	0.000	0.000	0.000
370	A	2214	HOH	0	0.022	0.021	40.357	0.001	0.001	0.000	0.000	0.000
371	A	2215	HOH	0	0.000	-0.018	40.931	0.000	0.000	0.000	0.000	0.000
372	A	2216	HOH	0	0.032	0.033	39.594	0.001	0.001	0.000	0.000	0.000
373	A	2218	HOH	0	-0.036	-0.024	34.820	-0.002	-0.002	0.000	0.000	0.000
374	A	2219	HOH	0	0.007	-0.007	32.738	-0.003	-0.003	0.000	0.000	0.000
375	A	2220	HOH	0	0.064	0.032	37.479	0.001	0.001	0.000	0.000	0.000
376	A	2221	HOH	0	0.029	0.020	38.727	-0.001	-0.001	0.000	0.000	0.000
377	A	2222	HOH	0	0.025	0.022	28.312	-0.003	-0.003	0.000	0.000	0.000
378	A	2223	HOH	0	0.013	0.010	28.871	0.001	0.001	0.000	0.000	0.000
379	A	2224	HOH	0	-0.030	-0.033	29.440	0.002	0.002	0.000	0.000	0.000
380	A	2225	HOH	0	0.026	0.019	36.459	-0.002	-0.002	0.000	0.000	0.000
381	A	2227	HOH	0	-0.034	-0.028	29.044	-0.004	-0.004	0.000	0.000	0.000
382	A	2228	HOH	0	0.024	0.032	35.118	0.001	0.001	0.000	0.000	0.000
383	A	2229	HOH	0	-0.035	-0.027	37.054	0.000	0.000	0.000	0.000	0.000
384	A	2230	HOH	0	0.019	0.009	45.563	-0.001	-0.001	0.000	0.000	0.000
385	A	2231	HOH	0	-0.010	-0.019	44.344	-0.001	-0.001	0.000	0.000	0.000
386	A	2233	HOH	0	-0.063	-0.044	37.181	0.001	0.001	0.000	0.000	0.000
387	A	2234	HOH	0	-0.039	-0.039	42.870	0.000	0.000	0.000	0.000	0.000
388	A	2235	HOH	0	0.007	0.002	48.901	0.000	0.000	0.000	0.000	0.000
389	A	2236	HOH	0	0.036	0.046	30.555	-0.001	-0.001	0.000	0.000	0.000
390	A	2237	HOH	0	-0.013	-0.018	31.638	0.000	0.000	0.000	0.000	0.000
391	A	2238	HOH	0	0.008	0.016	32.978	0.002	0.002	0.000	0.000	0.000
392	A	2239	HOH	0	-0.068	-0.057	40.169	-0.001	-0.001	0.000	0.000	0.000
393	A	2240	HOH	0	-0.038	-0.041	39.892	0.001	0.001	0.000	0.000	0.000
394	A	2241	HOH	0	-0.057	-0.034	35.329	-0.001	-0.001	0.000	0.000	0.000
395	A	2242	HOH	0	-0.034	-0.032	38.280	0.001	0.001	0.000	0.000	0.000
396	A	2243	HOH	0	-0.026	-0.018	41.819	0.000	0.000	0.000	0.000	0.000
397	A	2244	HOH	0	-0.091	-0.077	40.516	0.000	0.000	0.000	0.000	0.000
398	A	2245	HOH	0	-0.008	-0.004	42.849	0.000	0.000	0.000	0.000	0.000
399	A	2246	HOH	0	-0.033	-0.025	44.668	0.000	0.000	0.000	0.000	0.000
400	A	2247	HOH	0	0.002	0.009	43.950	0.000	0.000	0.000	0.000	0.000
401	A	2248	HOH	0	-0.010	-0.012	42.254	0.000	0.000	0.000	0.000	0.000
402	A	2249	HOH	0	0.007	-0.009	49.222	0.000	0.000	0.000	0.000	0.000
403	A	2250	HOH	0	0.058	0.044	47.622	0.000	0.000	0.000	0.000	0.000
404	A	2251	HOH	0	0.012	0.010	50.847	0.000	0.000	0.000	0.000	0.000
405	A	2252	HOH	0	-0.004	-0.009	52.415	0.000	0.000	0.000	0.000	0.000
406	A	2253	HOH	0	-0.003	-0.006	51.964	0.000	0.000	0.000	0.000	0.000
407	A	2254	HOH	0	-0.027	-0.024	47.379	-0.001	-0.001	0.000	0.000	0.000
408	A	2255	HOH	0	-0.030	-0.020	52.015	0.000	0.000	0.000	0.000	0.000
409	A	2256	HOH	0	0.010	0.011	44.543	-0.001	-0.001	0.000	0.000	0.000
410	A	2257	HOH	0	0.036	0.017	49.884	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:189:ACE)