FMO DATABASE

FMODB ID: P89LY

Calculation Name: 2J23-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J23

Chain ID: A

ChEMBL ID:

UniProt ID: Q1RQI9

Base Structure: X-ray

Registration Date: 2018-06-07

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	196
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1091719.132036
FMO2-HF: Nuclear repulsion	1041208.839317
FMO2-HF: Total energy	-50510.292719
FMO2-MP2: Total energy	-50655.273422

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:-9:ACE)

Summations of interaction energy for fragment #1(A:-9: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.
-0.642	1.28	-0.01	-0.888	-1.023	-0.001

Interaction energy analysis for fragmet #1(A:-9:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-7	HIS	0	-0.010	-0.009	3.684	-0.653	1.024	-0.008	-0.853	-0.815	-0.001
4	A	-6	HIS	0	0.070	0.055	4.439	-0.188	-0.126	-0.001	-0.007	-0.054	0.000
5	A	-5	HIS	0	-0.002	0.010	4.307	0.343	0.526	-0.001	-0.028	-0.154	0.000
6	A	-4	LEU	0	0.005	-0.013	6.145	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	-3	VAL	0	-0.022	-0.016	8.922	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	-2	PRO	0	-0.016	-0.012	12.011	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	-1	ARG	1	0.939	0.963	14.709	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	0	GLY	0	0.077	0.070	17.987	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	1	SER	0	-0.072	-0.043	19.998	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	2	VAL	0	0.056	0.028	23.038	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	3	GLN	0	-0.048	-0.030	25.218	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	4	VAL	0	0.011	0.010	28.387	0.000	0.000	0.000	0.000	0.000	0.000
15	A	5	ILE	0	-0.009	0.001	31.268	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	6	SER	0	-0.014	-0.014	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	7	SER	0	0.018	0.022	37.149	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	8	TYR	0	-0.010	-0.065	39.861	0.002	0.002	0.000	0.000	0.000	0.000
19	A	9	ASP	-1	-0.855	-0.935	42.041	0.031	0.031	0.000	0.000	0.000	0.000
20	A	10	GLN	0	-0.017	0.001	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	11	PHE	0	0.001	0.002	37.776	0.002	0.002	0.000	0.000	0.000	0.000
22	A	12	LYS	1	0.849	0.943	38.850	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	13	GLN	0	0.029	0.037	36.766	0.002	0.002	0.000	0.000	0.000	0.000
24	A	14	VAL	0	-0.008	-0.005	34.055	0.000	0.000	0.000	0.000	0.000	0.000
25	A	15	THR	0	-0.019	-0.016	35.752	0.001	0.001	0.000	0.000	0.000	0.000
26	A	16	GLY	0	0.027	0.022	37.824	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	17	GLY	0	0.001	0.008	38.241	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	18	ASP	-1	-0.905	-0.967	37.311	0.042	0.042	0.000	0.000	0.000	0.000
29	A	19	LYS	1	0.871	0.945	28.006	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	20	VAL	0	-0.002	0.000	32.078	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	21	VAL	0	-0.024	-0.004	31.238	0.004	0.004	0.000	0.000	0.000	0.000
32	A	22	VAL	0	-0.026	-0.013	28.201	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	23	ILE	0	-0.007	-0.011	30.453	0.003	0.003	0.000	0.000	0.000	0.000
34	A	24	ASP	-1	-0.844	-0.925	28.945	0.097	0.097	0.000	0.000	0.000	0.000
35	A	25	PHE	0	-0.020	-0.026	31.427	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	26	TRP	0	0.044	0.000	31.979	0.003	0.003	0.000	0.000	0.000	0.000
37	A	27	ALA	0	0.082	0.027	34.098	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	28	THR	0	0.002	-0.012	34.062	0.004	0.004	0.000	0.000	0.000	0.000
39	A	29	TRP	0	-0.116	-0.051	35.012	0.003	0.003	0.000	0.000	0.000	0.000
40	A	30	CYS	-1	-0.838	-0.874	34.339	0.078	0.078	0.000	0.000	0.000	0.000
41	A	31	GLY	0	0.002	-0.007	33.168	0.005	0.005	0.000	0.000	0.000	0.000
42	A	32	PRO	0	0.003	-0.036	31.297	0.008	0.008	0.000	0.000	0.000	0.000
43	A	33	CYS	-1	-0.759	-0.852	29.886	0.092	0.092	0.000	0.000	0.000	0.000
44	A	34	LYS	1	0.853	0.920	27.824	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	35	MET	0	-0.057	0.021	24.539	0.011	0.011	0.000	0.000	0.000	0.000
46	A	36	ILE	0	0.042	0.000	24.947	0.016	0.016	0.000	0.000	0.000	0.000
47	A	37	GLY	0	0.068	0.058	25.296	0.007	0.007	0.000	0.000	0.000	0.000
48	A	38	PRO	0	-0.039	-0.026	20.875	0.008	0.008	0.000	0.000	0.000	0.000
49	A	39	VAL	0	-0.011	-0.005	20.614	0.021	0.021	0.000	0.000	0.000	0.000
50	A	40	PHE	0	0.006	0.004	21.520	0.010	0.010	0.000	0.000	0.000	0.000
51	A	41	GLU	-1	-0.739	-0.830	20.549	0.156	0.156	0.000	0.000	0.000	0.000
52	A	42	LYS	1	0.892	0.970	15.048	-0.304	-0.304	0.000	0.000	0.000	0.000
53	A	43	ILE	0	-0.002	-0.005	18.164	0.009	0.009	0.000	0.000	0.000	0.000
54	A	44	SER	0	-0.026	0.001	20.609	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	45	ASP	-1	-0.769	-0.887	15.836	0.225	0.225	0.000	0.000	0.000	0.000
56	A	46	THR	0	-0.091	-0.040	16.917	0.006	0.006	0.000	0.000	0.000	0.000
57	A	47	PRO	0	0.092	0.024	17.468	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	48	ALA	0	0.025	0.032	20.456	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	49	GLY	0	-0.005	0.001	22.016	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	50	ASP	-1	-0.917	-0.951	21.420	0.094	0.094	0.000	0.000	0.000	0.000
61	A	51	LYS	1	0.791	0.900	24.257	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	52	VAL	0	-0.037	-0.006	26.628	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	53	GLY	0	-0.019	0.000	26.700	0.006	0.006	0.000	0.000	0.000	0.000
64	A	54	PHE	0	-0.015	-0.010	24.507	0.001	0.001	0.000	0.000	0.000	0.000
65	A	55	TYR	0	-0.007	-0.025	27.523	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	56	LYS	1	0.834	0.895	27.200	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	57	VAL	0	-0.022	-0.016	31.149	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	58	ASP	-1	-0.738	-0.837	34.756	0.061	0.061	0.000	0.000	0.000	0.000
69	A	59	VAL	0	0.044	-0.015	35.962	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	60	ASP	-1	-0.768	-0.820	38.888	0.048	0.048	0.000	0.000	0.000	0.000
71	A	61	GLU	-1	-0.809	-0.874	37.253	0.049	0.049	0.000	0.000	0.000	0.000
72	A	62	GLN	0	-0.028	0.020	38.095	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	63	SER	0	0.073	0.063	41.189	0.001	0.001	0.000	0.000	0.000	0.000
74	A	64	GLN	0	0.010	0.026	44.349	0.000	0.000	0.000	0.000	0.000	0.000
75	A	65	ILE	0	0.048	0.017	38.883	0.000	0.000	0.000	0.000	0.000	0.000
76	A	66	ALA	0	0.010	0.009	41.181	0.001	0.001	0.000	0.000	0.000	0.000
77	A	67	GLN	0	-0.037	-0.030	42.286	0.000	0.000	0.000	0.000	0.000	0.000
78	A	68	GLU	-1	-0.826	-0.861	44.526	0.036	0.036	0.000	0.000	0.000	0.000
79	A	69	VAL	0	-0.031	-0.012	39.561	0.000	0.000	0.000	0.000	0.000	0.000
80	A	70	GLY	0	-0.024	-0.006	42.981	0.000	0.000	0.000	0.000	0.000	0.000
81	A	71	ILE	0	-0.045	-0.016	38.667	0.001	0.001	0.000	0.000	0.000	0.000
82	A	72	ARG	1	0.922	0.948	41.662	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	73	ALA	0	-0.014	-0.006	39.068	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	74	MET	0	-0.016	0.046	36.246	0.000	0.000	0.000	0.000	0.000	0.000
85	A	75	PRO	0	0.182	0.063	31.522	0.000	0.000	0.000	0.000	0.000	0.000
86	A	76	THR	0	-0.106	-0.071	34.245	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	77	PHE	0	0.015	0.017	28.489	0.000	0.000	0.000	0.000	0.000	0.000
88	A	78	VAL	0	-0.021	-0.007	33.111	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	79	PHE	0	0.003	-0.002	30.082	0.003	0.003	0.000	0.000	0.000	0.000
90	A	80	PHE	0	0.035	-0.003	34.940	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	81	LYS	1	0.963	0.979	35.871	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	82	ASN	0	-0.009	0.008	38.258	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	83	GLY	0	0.043	0.027	40.565	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	84	GLN	0	-0.136	-0.059	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	85	LYS	1	0.919	0.964	39.639	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	86	ILE	0	-0.075	-0.048	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	87	ASP	-1	-0.834	-0.901	35.420	0.065	0.065	0.000	0.000	0.000	0.000
98	A	88	THR	0	-0.030	-0.024	36.381	0.000	0.000	0.000	0.000	0.000	0.000
99	A	89	VAL	0	-0.029	-0.004	31.480	0.000	0.000	0.000	0.000	0.000	0.000
100	A	90	VAL	0	0.021	0.006	34.364	0.001	0.001	0.000	0.000	0.000	0.000
101	A	91	GLY	0	0.031	0.026	33.963	0.001	0.001	0.000	0.000	0.000	0.000
102	A	92	ALA	0	0.018	0.002	29.480	0.004	0.004	0.000	0.000	0.000	0.000
103	A	93	ASP	-1	-0.820	-0.929	30.058	0.098	0.098	0.000	0.000	0.000	0.000
104	A	94	PRO	0	0.036	0.011	24.625	0.000	0.000	0.000	0.000	0.000	0.000
105	A	95	SER	0	-0.043	-0.021	26.220	0.001	0.001	0.000	0.000	0.000	0.000
106	A	96	LYS	1	0.987	1.006	27.351	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	97	LEU	0	0.026	0.030	26.047	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	98	GLN	0	0.007	-0.019	21.900	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	99	ALA	0	0.016	0.011	26.011	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	100	ALA	0	0.035	0.027	28.847	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	101	ILE	0	0.007	-0.007	24.909	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	102	THR	0	0.000	0.009	25.736	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	103	GLN	0	-0.048	-0.012	27.484	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	104	HIS	1	0.739	0.832	30.833	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	105	SER	0	-0.020	0.002	26.984	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	106	ALA	-1	-0.866	-0.914	28.536	0.059	0.059	0.000	0.000	0.000	0.000
117	A	2003	HOH	0	0.036	0.028	5.544	-0.120	-0.120	0.000	0.000	0.000	0.000
118	A	2005	HOH	0	-0.017	-0.009	24.991	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	2006	HOH	0	-0.014	-0.011	32.966	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	2007	HOH	0	-0.014	-0.016	35.322	0.002	0.002	0.000	0.000	0.000	0.000
121	A	2009	HOH	0	-0.021	-0.015	41.563	0.000	0.000	0.000	0.000	0.000	0.000
122	A	2010	HOH	0	-0.013	-0.010	43.385	0.000	0.000	0.000	0.000	0.000	0.000
123	A	2011	HOH	0	0.024	0.018	44.277	0.001	0.001	0.000	0.000	0.000	0.000
124	A	2012	HOH	0	-0.044	-0.023	46.647	0.000	0.000	0.000	0.000	0.000	0.000
125	A	2013	HOH	0	0.021	0.015	33.185	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	2014	HOH	0	0.004	0.000	37.199	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	2015	HOH	0	-0.028	-0.027	41.607	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	2016	HOH	0	-0.035	-0.032	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	2017	HOH	0	-0.046	-0.033	35.633	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	2019	HOH	0	0.010	0.009	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	2020	HOH	0	-0.029	-0.015	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	2021	HOH	0	-0.007	0.004	25.947	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	2024	HOH	0	-0.030	-0.020	28.942	0.001	0.001	0.000	0.000	0.000	0.000
134	A	2025	HOH	0	0.039	0.018	32.660	0.002	0.002	0.000	0.000	0.000	0.000
135	A	2026	HOH	0	-0.062	-0.041	32.162	0.002	0.002	0.000	0.000	0.000	0.000
136	A	2027	HOH	0	0.028	0.022	38.526	0.001	0.001	0.000	0.000	0.000	0.000
137	A	2029	HOH	0	-0.048	-0.033	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2030	HOH	0	-0.056	-0.061	24.294	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	2032	HOH	0	-0.037	-0.028	22.306	0.003	0.003	0.000	0.000	0.000	0.000
140	A	2034	HOH	0	-0.040	-0.022	19.417	0.010	0.010	0.000	0.000	0.000	0.000
141	A	2035	HOH	0	-0.016	-0.014	24.755	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	2036	HOH	0	-0.021	-0.013	25.206	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	2037	HOH	0	-0.050	-0.033	21.452	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	2038	HOH	0	-0.021	-0.039	25.071	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	2039	HOH	0	0.000	-0.002	22.275	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	2041	HOH	0	-0.011	-0.005	21.501	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2042	HOH	0	-0.022	-0.013	19.849	0.003	0.003	0.000	0.000	0.000	0.000
148	A	2045	HOH	0	-0.033	-0.035	31.004	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	2046	HOH	0	-0.023	-0.020	26.442	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	2047	HOH	0	0.030	0.042	31.447	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2048	HOH	0	0.004	-0.012	31.042	0.001	0.001	0.000	0.000	0.000	0.000
152	A	2049	HOH	0	0.062	0.055	27.554	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	2050	HOH	0	0.022	0.027	28.812	0.001	0.001	0.000	0.000	0.000	0.000
154	A	2051	HOH	0	-0.077	-0.048	34.525	0.002	0.002	0.000	0.000	0.000	0.000
155	A	2052	HOH	0	-0.072	-0.047	36.568	0.000	0.000	0.000	0.000	0.000	0.000
156	A	2053	HOH	0	-0.011	-0.009	42.748	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2054	HOH	0	-0.025	-0.024	37.332	0.001	0.001	0.000	0.000	0.000	0.000
158	A	2055	HOH	0	-0.054	-0.035	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	2056	HOH	0	-0.052	-0.045	40.023	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2057	HOH	0	-0.018	-0.021	43.688	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	2058	HOH	0	-0.029	-0.032	42.446	0.000	0.000	0.000	0.000	0.000	0.000
162	A	2059	HOH	0	0.016	0.010	36.279	0.000	0.000	0.000	0.000	0.000	0.000
163	A	2060	HOH	0	0.014	0.001	41.877	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2061	HOH	0	-0.009	-0.012	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2062	HOH	0	-0.015	-0.030	44.596	0.000	0.000	0.000	0.000	0.000	0.000
166	A	2065	HOH	0	-0.030	-0.019	46.986	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	2066	HOH	0	0.008	-0.008	45.899	0.001	0.001	0.000	0.000	0.000	0.000
168	A	2067	HOH	0	-0.022	-0.020	43.151	0.001	0.001	0.000	0.000	0.000	0.000
169	A	2068	HOH	0	0.002	-0.003	39.363	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	2069	HOH	0	-0.020	-0.020	41.469	0.000	0.000	0.000	0.000	0.000	0.000
171	A	2071	HOH	0	-0.028	-0.020	41.591	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	2072	HOH	0	0.020	0.017	47.807	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2073	HOH	0	0.041	0.024	44.404	0.001	0.001	0.000	0.000	0.000	0.000
174	A	2074	HOH	0	0.025	0.017	40.529	0.000	0.000	0.000	0.000	0.000	0.000
175	A	2075	HOH	0	-0.056	-0.029	36.604	0.000	0.000	0.000	0.000	0.000	0.000
176	A	2076	HOH	0	0.023	0.018	36.500	0.000	0.000	0.000	0.000	0.000	0.000
177	A	2077	HOH	0	-0.053	-0.040	34.351	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2078	HOH	0	0.013	0.008	23.292	0.006	0.006	0.000	0.000	0.000	0.000
179	A	2079	HOH	0	-0.015	-0.012	30.208	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	2080	HOH	0	0.014	0.012	28.432	0.004	0.004	0.000	0.000	0.000	0.000
181	A	2081	HOH	0	-0.029	-0.021	32.007	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2082	HOH	0	0.003	0.006	20.447	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	2083	HOH	0	-0.038	-0.029	30.212	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2084	HOH	0	-0.013	-0.006	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	2085	HOH	0	0.042	0.026	36.986	0.001	0.001	0.000	0.000	0.000	0.000
186	A	2087	HOH	0	0.022	0.021	35.613	0.001	0.001	0.000	0.000	0.000	0.000
187	A	2088	HOH	0	0.005	0.001	31.697	0.000	0.000	0.000	0.000	0.000	0.000
188	A	2089	HOH	0	-0.045	-0.040	24.605	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	2005	HOH	0	0.009	0.019	21.515	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	2009	HOH	0	-0.019	-0.020	16.353	0.010	0.010	0.000	0.000	0.000	0.000
191	B	2010	HOH	0	-0.063	-0.034	16.021	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	2028	HOH	0	-0.038	-0.027	39.486	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	2031	HOH	0	-0.042	-0.026	35.649	0.000	0.000	0.000	0.000	0.000	0.000
194	B	2036	HOH	0	0.007	-0.001	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	2046	HOH	0	0.006	-0.007	29.519	0.002	0.002	0.000	0.000	0.000	0.000
196	B	2050	HOH	0	0.045	0.041	26.974	-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:-9:ACE)