FMO DATABASE

FMODB ID: P89QY

Calculation Name: 3LAA-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAA

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JLD6

Base Structure: X-ray

Registration Date: 2018-06-01

Reference:

DOI:

Apendix: None

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1331404.717479
FMO2-HF: Nuclear repulsion	1263857.065527
FMO2-HF: Total energy	-67547.651951
FMO2-MP2: Total energy	-67743.543771

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
1.162	2.537	-0.014	-0.588	-0.773	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.003

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	6	THR	0	0.105	0.058	3.839	0.476	1.601	-0.013	-0.533	-0.579	-0.001
4	A	7	SER	0	0.013	-0.001	3.978	0.013	0.159	0.000	-0.022	-0.124	0.000
5	A	8	ILE	0	0.067	0.040	4.746	0.029	0.133	-0.001	-0.033	-0.070	0.000
6	A	9	SER	0	0.009	0.015	6.687	0.288	0.288	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.003	0.010	8.584	0.141	0.141	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.029	0.009	8.015	0.061	0.061	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.014	0.013	10.514	0.059	0.059	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.022	0.018	12.793	0.057	0.057	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.023	0.011	14.049	0.018	0.018	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.018	0.010	14.374	0.036	0.036	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.059	0.042	16.848	0.016	0.016	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.006	0.020	18.670	0.010	0.010	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.026	0.035	19.334	0.013	0.013	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.060	0.029	20.924	0.010	0.010	0.000	0.000	0.000	0.000
17	A	20	ASN	0	0.038	-0.003	22.848	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.014	-0.012	23.655	0.010	0.010	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.014	0.011	24.658	0.010	0.010	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.023	0.013	27.055	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.025	-0.009	28.728	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.024	-0.006	29.933	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.032	0.002	30.252	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.037	0.043	33.208	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.021	-0.012	34.967	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.006	-0.005	35.719	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.007	0.033	31.259	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.010	0.006	29.434	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.037	-0.021	19.197	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.758	-0.866	24.310	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.025	-0.023	19.587	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.048	-0.013	19.373	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.036	-0.029	20.774	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.020	-0.002	21.086	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.022	-0.002	21.618	0.013	0.013	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.008	-0.006	25.402	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.007	0.034	27.632	0.007	0.007	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.022	-0.007	30.988	0.002	0.002	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.002	0.020	33.389	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.038	-0.019	35.839	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.067	-0.051	35.845	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.031	-0.011	41.723	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.037	-0.004	45.469	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.002	-0.010	47.945	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.020	0.027	51.628	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.032	0.020	53.850	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.010	0.000	56.683	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.009	-0.001	58.129	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.065	-0.031	53.951	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.005	-0.016	49.647	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.009	0.016	47.618	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.007	0.003	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.006	-0.001	41.952	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.073	0.042	37.393	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.010	-0.014	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.062	0.018	35.783	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.008	0.007	38.244	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.025	0.023	40.176	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.025	0.016	41.668	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.004	-0.008	40.707	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.775	-0.858	44.265	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	65	ASN	0	0.030	-0.002	46.121	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.060	-0.011	45.631	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.023	-0.023	47.722	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.007	0.033	50.300	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.043	-0.017	50.977	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.063	0.070	52.713	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.019	-0.013	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.906	0.939	52.285	0.017	0.017	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.046	-0.042	54.241	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.024	0.002	56.091	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.044	-0.044	54.209	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.000	0.005	58.010	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.004	0.000	58.397	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.020	-0.022	58.804	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.047	0.043	56.587	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.914	-0.950	58.441	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.040	-0.019	58.869	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.809	-0.896	55.657	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.095	-0.030	58.416	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.021	0.008	59.113	0.000	0.000	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.006	-0.008	60.163	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.005	0.000	60.510	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.017	0.037	62.594	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.019	-0.003	63.230	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.023	-0.015	61.951	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.040	-0.011	63.105	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.005	0.009	61.626	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.015	0.007	61.595	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ILE	0	0.003	0.006	60.944	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.045	0.007	61.128	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.029	0.018	61.447	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.024	-0.009	62.302	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.016	0.024	63.775	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.017	-0.002	63.787	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.009	-0.006	64.712	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.027	0.002	65.206	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.010	0.020	67.138	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.731	-0.844	67.363	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.016	0.004	66.283	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.001	0.005	67.549	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.006	-0.004	65.830	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.004	0.019	66.329	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.007	-0.003	65.352	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.017	0.001	65.965	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.026	-0.017	65.957	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.068	0.041	66.519	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.032	0.015	68.120	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.058	0.048	68.328	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.005	-0.001	69.175	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.009	0.003	71.691	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.037	0.019	74.611	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.033	0.012	75.865	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.017	-0.007	77.587	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.018	0.002	80.780	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.013	0.013	82.761	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.019	-0.006	85.778	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.057	-0.028	88.076	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.046	0.026	90.583	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.008	-0.005	92.653	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.004	-0.013	95.153	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.011	0.007	97.740	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.001	0.010	101.095	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.013	0.006	99.932	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.008	-0.012	97.216	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.008	0.006	93.953	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.055	0.013	92.696	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.009	0.009	90.906	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.001	0.009	86.764	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.006	0.004	83.906	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.022	0.012	81.002	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	SER	0	-0.007	0.011	81.773	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.014	-0.004	80.034	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	PRO	0	-0.008	0.017	76.998	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.058	0.030	70.435	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.051	0.028	72.207	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.042	-0.008	72.052	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.025	0.004	68.430	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.049	-0.031	70.950	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.051	0.012	70.524	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.022	0.002	72.014	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.008	0.012	72.564	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.033	0.025	74.511	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.009	0.026	77.298	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.002	0.006	74.075	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.756	-0.866	74.768	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.821	0.891	69.915	0.005	0.005	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.018	-0.001	75.862	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.006	0.002	75.179	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.037	-0.028	75.349	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.046	-0.032	74.697	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.030	0.035	76.589	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.014	0.008	78.305	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.033	-0.021	80.156	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.052	0.036	82.423	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.817	0.886	80.988	0.004	0.004	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.013	0.020	85.387	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.035	-0.044	87.110	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.067	0.024	88.340	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.006	0.007	85.230	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.081	-0.034	83.801	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.023	-0.006	79.265	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.767	-0.841	79.739	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.015	0.009	79.186	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.025	0.015	81.061	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ASN	0	0.027	0.012	82.560	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.046	0.002	84.215	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.040	-0.022	86.531	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.062	0.016	85.506	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.034	0.019	88.935	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.012	-0.020	90.652	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.003	-0.006	92.291	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	THR	0	-0.078	-0.041	93.027	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.048	-0.022	94.123	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.039	0.005	96.540	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	NME	0	-0.012	-0.002	98.909	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	HOH	0	-0.021	-0.011	96.940	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	HOH	0	-0.025	-0.020	51.891	0.000	0.000	0.000	0.000	0.000	0.000
179	A	185	HOH	0	0.025	0.027	77.507	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	HOH	0	-0.007	-0.007	49.892	0.000	0.000	0.000	0.000	0.000	0.000
181	A	187	HOH	0	0.028	0.007	50.601	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	HOH	0	-0.042	-0.037	62.111	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	HOH	0	0.033	0.023	91.865	0.000	0.000	0.000	0.000	0.000	0.000
184	A	190	HOH	0	0.005	0.005	49.140	0.000	0.000	0.000	0.000	0.000	0.000
185	A	191	HOH	0	0.012	-0.002	55.743	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	HOH	0	0.000	0.003	71.744	0.000	0.000	0.000	0.000	0.000	0.000
187	A	193	HOH	0	0.033	0.018	79.758	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	HOH	0	0.026	0.017	64.264	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	HOH	0	0.035	0.022	42.885	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	HOH	0	0.036	0.023	22.343	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	HOH	0	-0.030	-0.027	71.576	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	HOH	0	0.021	0.009	82.140	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	HOH	0	-0.008	-0.001	56.980	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	HOH	0	-0.018	-0.018	44.240	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	204	HOH	0	-0.012	-0.013	34.705	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	HOH	0	-0.034	-0.028	27.918	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	206	HOH	0	-0.055	-0.039	45.231	0.000	0.000	0.000	0.000	0.000	0.000
198	A	207	HOH	0	0.033	0.018	62.173	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	HOH	0	-0.048	-0.042	18.084	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	209	HOH	0	0.002	0.003	73.946	0.000	0.000	0.000	0.000	0.000	0.000
201	A	210	HOH	0	-0.019	-0.016	28.669	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	HOH	0	0.011	0.004	12.776	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	213	HOH	0	-0.037	-0.029	75.638	0.000	0.000	0.000	0.000	0.000	0.000
204	A	214	HOH	0	0.001	-0.009	56.041	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	HOH	0	0.032	0.022	39.113	0.000	0.000	0.000	0.000	0.000	0.000
206	A	216	HOH	0	-0.039	-0.023	79.306	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	HOH	0	-0.021	-0.016	24.478	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	HOH	0	0.033	0.024	47.213	0.001	0.001	0.000	0.000	0.000	0.000
209	A	221	HOH	0	-0.048	-0.032	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	222	HOH	0	0.003	0.008	53.733	0.000	0.000	0.000	0.000	0.000	0.000
211	A	223	HOH	0	0.043	0.030	86.548	0.000	0.000	0.000	0.000	0.000	0.000
212	A	224	HOH	0	0.042	0.029	70.323	0.000	0.000	0.000	0.000	0.000	0.000
213	A	225	HOH	0	-0.018	-0.024	15.367	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	226	HOH	0	-0.018	-0.013	58.737	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	HOH	0	0.003	0.005	49.876	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	HOH	0	-0.020	-0.010	59.003	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	HOH	0	-0.022	-0.019	91.327	0.000	0.000	0.000	0.000	0.000	0.000
218	A	232	HOH	0	-0.033	-0.020	65.778	0.000	0.000	0.000	0.000	0.000	0.000
219	A	233	HOH	0	-0.035	-0.043	33.274	0.000	0.000	0.000	0.000	0.000	0.000
220	A	234	HOH	0	0.001	0.007	17.490	0.012	0.012	0.000	0.000	0.000	0.000
221	A	236	HOH	0	0.003	0.002	41.806	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	237	HOH	0	-0.039	-0.031	70.998	0.000	0.000	0.000	0.000	0.000	0.000
223	A	238	HOH	0	0.021	0.015	26.653	0.001	0.001	0.000	0.000	0.000	0.000
224	A	239	HOH	0	-0.031	-0.026	29.644	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	240	HOH	0	-0.030	-0.025	83.077	0.000	0.000	0.000	0.000	0.000	0.000
226	A	241	HOH	0	-0.037	-0.021	73.028	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	HOH	0	-0.021	-0.009	63.612	0.000	0.000	0.000	0.000	0.000	0.000
228	A	243	HOH	0	-0.045	-0.027	79.630	0.000	0.000	0.000	0.000	0.000	0.000
229	A	244	HOH	0	-0.015	-0.012	50.135	0.000	0.000	0.000	0.000	0.000	0.000
230	A	245	HOH	0	-0.012	-0.020	57.020	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	HOH	0	0.010	0.010	74.158	0.000	0.000	0.000	0.000	0.000	0.000
232	A	248	HOH	0	-0.045	-0.029	81.031	0.000	0.000	0.000	0.000	0.000	0.000
233	A	249	HOH	0	-0.009	-0.014	46.138	0.000	0.000	0.000	0.000	0.000	0.000
234	A	250	HOH	0	-0.021	-0.015	10.655	0.018	0.018	0.000	0.000	0.000	0.000
235	A	251	HOH	0	-0.018	-0.015	75.778	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	HOH	0	-0.048	-0.036	65.339	0.000	0.000	0.000	0.000	0.000	0.000
237	A	254	HOH	0	-0.018	-0.012	23.957	0.001	0.001	0.000	0.000	0.000	0.000
238	A	255	HOH	0	0.009	-0.008	72.304	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	HOH	0	-0.024	-0.017	32.547	0.001	0.001	0.000	0.000	0.000	0.000
240	A	259	HOH	0	-0.039	-0.023	36.054	0.001	0.001	0.000	0.000	0.000	0.000
241	A	260	HOH	0	-0.037	-0.021	27.431	0.003	0.003	0.000	0.000	0.000	0.000
242	A	261	HOH	0	-0.051	-0.036	25.604	0.002	0.002	0.000	0.000	0.000	0.000
243	A	263	HOH	0	0.027	0.016	33.218	0.000	0.000	0.000	0.000	0.000	0.000
244	A	264	HOH	0	-0.039	-0.021	35.090	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	265	HOH	0	-0.022	-0.044	49.784	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	HOH	0	0.003	0.001	44.486	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	268	HOH	0	0.038	0.038	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	270	HOH	0	-0.033	-0.024	48.620	0.000	0.000	0.000	0.000	0.000	0.000
249	A	271	HOH	0	-0.053	-0.032	60.416	0.000	0.000	0.000	0.000	0.000	0.000
250	A	273	HOH	0	-0.063	-0.040	55.064	0.000	0.000	0.000	0.000	0.000	0.000
251	A	274	HOH	0	0.003	-0.010	68.842	0.000	0.000	0.000	0.000	0.000	0.000
252	A	275	HOH	0	0.011	0.005	73.888	0.000	0.000	0.000	0.000	0.000	0.000
253	A	276	HOH	0	-0.035	-0.038	73.721	0.000	0.000	0.000	0.000	0.000	0.000
254	A	277	HOH	0	-0.038	-0.028	78.412	0.000	0.000	0.000	0.000	0.000	0.000
255	A	278	HOH	0	0.002	0.002	87.278	0.000	0.000	0.000	0.000	0.000	0.000
256	A	279	HOH	0	-0.065	-0.043	89.423	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	HOH	0	0.000	-0.011	84.494	0.000	0.000	0.000	0.000	0.000	0.000
258	A	282	HOH	0	-0.038	-0.023	81.472	0.000	0.000	0.000	0.000	0.000	0.000
259	A	285	HOH	0	0.029	0.015	80.483	0.000	0.000	0.000	0.000	0.000	0.000
260	A	287	HOH	0	-0.020	-0.010	82.305	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	HOH	0	0.028	0.031	97.808	0.000	0.000	0.000	0.000	0.000	0.000
262	A	290	HOH	0	-0.018	-0.009	16.656	0.003	0.003	0.000	0.000	0.000	0.000
263	A	293	HOH	0	0.004	0.000	26.791	0.001	0.001	0.000	0.000	0.000	0.000
264	A	296	HOH	0	-0.027	-0.027	37.958	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	298	HOH	0	-0.050	-0.030	44.375	0.000	0.000	0.000	0.000	0.000	0.000
266	A	301	HOH	0	0.011	-0.008	51.696	0.000	0.000	0.000	0.000	0.000	0.000
267	A	302	HOH	0	-0.043	-0.035	61.725	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	HOH	0	-0.062	-0.041	66.363	0.000	0.000	0.000	0.000	0.000	0.000
269	A	304	HOH	0	-0.051	-0.043	70.278	0.000	0.000	0.000	0.000	0.000	0.000
270	A	307	HOH	0	-0.032	-0.025	84.318	0.000	0.000	0.000	0.000	0.000	0.000
271	A	310	HOH	0	-0.067	-0.052	54.938	0.000	0.000	0.000	0.000	0.000	0.000
272	A	312	HOH	0	-0.056	-0.038	23.462	0.004	0.004	0.000	0.000	0.000	0.000
273	A	313	HOH	0	-0.035	-0.021	42.950	0.000	0.000	0.000	0.000	0.000	0.000
274	A	317	HOH	0	0.022	0.018	59.771	0.000	0.000	0.000	0.000	0.000	0.000
275	A	320	HOH	0	-0.037	-0.025	66.600	0.000	0.000	0.000	0.000	0.000	0.000
276	A	322	HOH	0	0.031	0.020	46.575	0.000	0.000	0.000	0.000	0.000	0.000
277	A	323	HOH	0	0.002	-0.001	23.586	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	324	HOH	0	0.015	-0.002	43.383	0.001	0.001	0.000	0.000	0.000	0.000
279	A	325	HOH	0	0.049	0.033	47.701	0.000	0.000	0.000	0.000	0.000	0.000
280	A	327	HOH	0	0.021	0.013	54.881	0.000	0.000	0.000	0.000	0.000	0.000
281	A	328	HOH	0	-0.011	-0.012	47.960	0.000	0.000	0.000	0.000	0.000	0.000
282	A	329	HOH	0	0.031	0.024	52.660	0.000	0.000	0.000	0.000	0.000	0.000
283	A	330	HOH	0	-0.028	-0.017	55.663	0.000	0.000	0.000	0.000	0.000	0.000
284	A	331	HOH	0	0.045	0.026	55.970	0.000	0.000	0.000	0.000	0.000	0.000
285	A	332	HOH	0	-0.006	-0.008	65.262	0.000	0.000	0.000	0.000	0.000	0.000
286	A	338	HOH	0	-0.017	-0.013	75.445	0.000	0.000	0.000	0.000	0.000	0.000
287	A	339	HOH	0	-0.009	-0.025	86.397	0.000	0.000	0.000	0.000	0.000	0.000
288	A	340	HOH	0	0.039	0.027	88.211	0.000	0.000	0.000	0.000	0.000	0.000
289	A	341	HOH	0	-0.028	-0.018	85.022	0.000	0.000	0.000	0.000	0.000	0.000
290	A	342	HOH	0	-0.043	-0.029	89.063	0.000	0.000	0.000	0.000	0.000	0.000
291	A	343	HOH	0	-0.023	-0.019	78.189	0.000	0.000	0.000	0.000	0.000	0.000
292	A	344	HOH	0	-0.026	-0.026	76.719	0.000	0.000	0.000	0.000	0.000	0.000
293	A	346	HOH	0	0.027	0.020	88.417	0.000	0.000	0.000	0.000	0.000	0.000
294	A	347	HOH	0	-0.041	-0.025	91.725	0.000	0.000	0.000	0.000	0.000	0.000
295	A	348	HOH	0	-0.027	-0.024	14.626	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	349	HOH	0	-0.015	-0.021	6.740	0.041	0.041	0.000	0.000	0.000	0.000
297	A	350	HOH	0	-0.034	-0.022	39.541	0.000	0.000	0.000	0.000	0.000	0.000
298	A	351	HOH	0	-0.031	-0.028	46.105	0.001	0.001	0.000	0.000	0.000	0.000
299	A	356	HOH	0	0.020	0.045	51.364	0.000	0.000	0.000	0.000	0.000	0.000
300	A	357	HOH	0	-0.039	-0.021	12.978	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	359	HOH	0	0.002	0.009	17.174	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	361	HOH	0	0.056	0.043	67.621	0.000	0.000	0.000	0.000	0.000	0.000
303	A	362	HOH	0	-0.015	-0.019	64.691	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)