FMO DATABASE

FMODB ID: PKGV3

Calculation Name: 2LIS-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2LIS

Chain ID: A

ChEMBL ID:

UniProt ID: P04552

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	239
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1518607.937614
FMO2-HF: Nuclear repulsion	1455444.329781
FMO2-HF: Total energy	-63163.607832
FMO2-MP2: Total energy	-63343.932721

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
0.759	1.789	-0.013	-0.444	-0.573	0

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.021

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	5	TYR	0	0.065	0.043	3.834	0.471	1.501	-0.013	-0.444	-0.573
4	A	6	VAL	0	-0.026	-0.011	6.861	-0.067	-0.067	0.000	0.000	0.000
5	A	7	GLU	-1	-0.769	-0.804	9.928	-0.458	-0.458	0.000	0.000	0.000
6	A	8	PRO	0	0.024	0.026	13.229	0.040	0.040	0.000	0.000	0.000
7	A	9	LYS	1	0.946	0.959	15.825	0.179	0.179	0.000	0.000	0.000
8	A	10	PHE	0	0.073	0.031	19.134	0.014	0.014	0.000	0.000	0.000
9	A	11	LEU	0	0.027	0.029	22.419	0.014	0.014	0.000	0.000	0.000
10	A	12	ASN	0	0.043	0.039	21.498	-0.013	-0.013	0.000	0.000	0.000
11	A	13	LYS	1	0.881	0.943	20.967	0.124	0.124	0.000	0.000	0.000
12	A	14	ALA	0	0.067	0.025	22.885	0.004	0.004	0.000	0.000	0.000
13	A	15	PHE	0	0.024	0.014	25.322	0.004	0.004	0.000	0.000	0.000
14	A	16	GLU	-1	-0.714	-0.832	25.311	-0.099	-0.099	0.000	0.000	0.000
15	A	17	VAL	0	-0.024	-0.013	26.042	0.003	0.003	0.000	0.000	0.000
16	A	18	ALA	0	-0.006	-0.002	28.594	0.003	0.003	0.000	0.000	0.000
17	A	19	LEU	0	-0.009	-0.001	30.274	0.003	0.003	0.000	0.000	0.000
18	A	20	LYS	1	0.801	0.888	27.432	0.086	0.086	0.000	0.000	0.000
19	A	21	VAL	0	0.004	0.009	31.865	0.002	0.002	0.000	0.000	0.000
20	A	22	GLN	0	0.041	0.029	34.340	0.004	0.004	0.000	0.000	0.000
21	A	23	ILE	0	0.037	0.020	35.020	0.002	0.002	0.000	0.000	0.000
22	A	24	ILE	0	0.020	0.013	34.711	0.002	0.002	0.000	0.000	0.000
23	A	25	ALA	0	-0.011	0.012	38.325	0.002	0.002	0.000	0.000	0.000
24	A	26	GLY	0	0.006	0.004	40.240	0.002	0.002	0.000	0.000	0.000
25	A	27	PHE	0	0.019	0.003	40.295	0.001	0.001	0.000	0.000	0.000
26	A	28	ASP	-1	-0.699	-0.818	41.282	-0.037	-0.037	0.000	0.000	0.000
27	A	29	ARG	1	0.856	0.919	41.336	0.027	0.027	0.000	0.000	0.000
28	A	30	GLY	0	0.063	0.043	46.362	0.002	0.002	0.000	0.000	0.000
29	A	31	LEU	0	0.026	0.020	45.904	0.001	0.001	0.000	0.000	0.000
30	A	32	VAL	0	-0.028	-0.006	47.362	0.001	0.001	0.000	0.000	0.000
31	A	33	LYS	1	0.936	0.967	49.920	0.021	0.021	0.000	0.000	0.000
32	A	34	TRP	0	0.008	-0.009	51.850	0.000	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.000	-0.004	49.606	0.001	0.001	0.000	0.000	0.000
34	A	36	ARG	1	0.925	0.973	53.640	0.017	0.017	0.000	0.000	0.000
35	A	37	VAL	0	0.047	0.036	55.976	0.001	0.001	0.000	0.000	0.000
36	A	38	HIS	0	0.051	0.046	55.878	0.001	0.001	0.000	0.000	0.000
37	A	39	GLY	0	0.011	0.010	55.013	-0.001	-0.001	0.000	0.000	0.000
38	A	40	ARG	1	0.908	0.929	55.803	0.017	0.017	0.000	0.000	0.000
39	A	41	THR	0	-0.041	-0.008	58.444	0.000	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.022	0.023	52.902	-0.001	-0.001	0.000	0.000	0.000
41	A	43	SER	0	0.043	0.009	53.599	0.000	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.018	-0.011	49.687	-0.001	-0.001	0.000	0.000	0.000
43	A	45	VAL	0	0.040	0.015	48.754	-0.001	-0.001	0.000	0.000	0.000
44	A	46	GLN	0	0.015	0.011	48.523	-0.001	-0.001	0.000	0.000	0.000
45	A	47	LYS	1	0.913	0.961	49.317	0.024	0.024	0.000	0.000	0.000
46	A	48	LYS	1	0.860	0.932	44.659	0.035	0.035	0.000	0.000	0.000
47	A	49	ALA	0	0.042	0.027	44.478	-0.002	-0.002	0.000	0.000	0.000
48	A	50	LEU	0	0.014	0.011	45.016	-0.002	-0.002	0.000	0.000	0.000
49	A	51	TYR	0	-0.013	-0.001	42.457	-0.001	-0.001	0.000	0.000	0.000
50	A	52	PHE	0	0.008	0.012	38.381	-0.002	-0.002	0.000	0.000	0.000
51	A	53	VAL	0	0.001	-0.002	40.668	-0.002	-0.002	0.000	0.000	0.000
52	A	54	ASN	0	0.011	0.029	41.406	-0.001	-0.001	0.000	0.000	0.000
53	A	55	ARG	1	0.791	0.872	36.686	0.043	0.043	0.000	0.000	0.000
54	A	56	ARG	1	0.903	0.943	35.467	0.061	0.061	0.000	0.000	0.000
55	A	57	TYR	0	0.008	0.001	38.329	-0.002	-0.002	0.000	0.000	0.000
56	A	58	MET	0	0.004	0.003	33.278	0.000	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.028	-0.013	32.308	0.003	0.003	0.000	0.000	0.000
58	A	60	THR	0	-0.026	-0.017	34.643	-0.002	-0.002	0.000	0.000	0.000
59	A	61	HIS	1	0.895	0.966	37.139	0.044	0.044	0.000	0.000	0.000
60	A	62	TRP	0	0.014	0.017	29.070	0.004	0.004	0.000	0.000	0.000
61	A	63	ALA	0	0.056	0.027	33.024	0.001	0.001	0.000	0.000	0.000
62	A	64	ASN	0	0.025	0.006	33.952	0.002	0.002	0.000	0.000	0.000
63	A	65	TYR	0	0.031	0.006	35.535	0.003	0.003	0.000	0.000	0.000
64	A	66	MET	0	0.028	0.018	29.344	0.003	0.003	0.000	0.000	0.000
65	A	67	LEU	0	-0.013	0.019	33.469	0.002	0.002	0.000	0.000	0.000
66	A	68	TRP	0	-0.027	-0.003	35.488	0.002	0.002	0.000	0.000	0.000
67	A	69	ILE	0	0.006	-0.015	32.420	0.003	0.003	0.000	0.000	0.000
68	A	70	ASN	0	0.042	0.019	30.175	0.003	0.003	0.000	0.000	0.000
69	A	71	LYS	1	0.939	0.988	33.397	0.029	0.029	0.000	0.000	0.000
70	A	72	LYS	1	0.881	0.948	36.732	0.024	0.024	0.000	0.000	0.000
71	A	73	ILE	0	0.000	-0.013	30.588	0.003	0.003	0.000	0.000	0.000
72	A	74	ASP	-1	-0.843	-0.909	32.426	-0.026	-0.026	0.000	0.000	0.000
73	A	75	ALA	0	-0.058	-0.014	34.600	0.003	0.003	0.000	0.000	0.000
74	A	76	LEU	0	-0.091	-0.037	33.365	0.002	0.002	0.000	0.000	0.000
75	A	77	GLY	0	0.057	0.045	36.127	0.002	0.002	0.000	0.000	0.000
76	A	78	ARG	1	0.855	0.950	33.027	0.013	0.013	0.000	0.000	0.000
77	A	79	THR	0	0.026	0.014	26.773	-0.004	-0.004	0.000	0.000	0.000
78	A	80	PRO	0	-0.014	0.023	28.153	0.001	0.001	0.000	0.000	0.000
79	A	81	VAL	0	0.031	0.011	28.324	0.000	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.046	0.010	28.126	-0.003	-0.003	0.000	0.000	0.000
81	A	83	GLY	0	0.025	0.013	29.855	-0.002	-0.002	0.000	0.000	0.000
82	A	84	ASP	-1	-0.706	-0.824	32.532	-0.016	-0.016	0.000	0.000	0.000
83	A	85	TYR	0	0.040	0.012	28.496	-0.002	-0.002	0.000	0.000	0.000
84	A	86	THR	0	-0.025	0.000	32.901	-0.002	-0.002	0.000	0.000	0.000
85	A	87	ARG	1	0.921	0.964	34.911	0.016	0.016	0.000	0.000	0.000
86	A	88	LEU	0	0.032	0.010	34.703	0.000	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.053	0.026	35.928	-0.001	-0.001	0.000	0.000	0.000
88	A	90	ALA	0	-0.044	-0.017	36.753	0.000	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.801	-0.888	39.852	-0.022	-0.022	0.000	0.000	0.000
90	A	92	ILE	0	0.008	-0.007	37.095	0.000	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.015	0.007	40.346	0.000	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.945	0.992	41.632	0.022	0.022	0.000	0.000	0.000
93	A	95	ARG	1	0.886	0.941	44.424	0.025	0.025	0.000	0.000	0.000
94	A	96	ILE	0	-0.033	0.002	42.571	0.000	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.819	-0.891	45.774	-0.024	-0.024	0.000	0.000	0.000
96	A	98	MET	0	-0.005	-0.011	44.141	0.000	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.010	0.000	48.070	0.000	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.037	0.042	51.543	0.000	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.013	0.000	45.559	0.000	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.022	-0.057	45.691	0.000	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.704	-0.806	51.561	-0.022	-0.022	0.000	0.000	0.000
102	A	104	PHE	0	0.032	0.024	51.777	0.000	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.035	-0.019	48.443	0.000	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.908	0.963	53.068	0.022	0.022	0.000	0.000	0.000
105	A	107	ASP	-1	-0.887	-0.954	55.732	-0.021	-0.021	0.000	0.000	0.000
106	A	108	LYS	1	0.900	0.949	56.214	0.023	0.023	0.000	0.000	0.000
107	A	109	ASN	0	-0.033	-0.011	56.687	-0.001	-0.001	0.000	0.000	0.000
108	A	110	MET	0	0.020	0.017	51.725	-0.001	-0.001	0.000	0.000	0.000
109	A	111	ILE	0	-0.019	0.003	49.711	-0.002	-0.002	0.000	0.000	0.000
110	A	112	PRO	0	0.006	0.014	46.160	0.000	0.000	0.000	0.000	0.000
111	A	113	LYS	1	1.005	1.010	48.550	0.032	0.032	0.000	0.000	0.000
112	A	114	TYR	0	-0.023	-0.035	42.669	-0.002	-0.002	0.000	0.000	0.000
113	A	115	LEU	0	0.041	0.012	42.682	0.001	0.001	0.000	0.000	0.000
114	A	116	PRO	0	0.085	0.026	39.951	-0.001	-0.001	0.000	0.000	0.000
115	A	117	TYR	0	0.052	0.017	36.775	-0.001	-0.001	0.000	0.000	0.000
116	A	118	MET	0	-0.016	0.020	37.336	-0.001	-0.001	0.000	0.000	0.000
117	A	119	GLU	-1	-0.770	-0.849	39.342	-0.043	-0.043	0.000	0.000	0.000
118	A	120	GLU	-1	-0.899	-0.937	32.195	-0.080	-0.080	0.000	0.000	0.000
119	A	121	ILE	0	-0.010	-0.017	34.348	-0.001	-0.001	0.000	0.000	0.000
120	A	122	ASN	0	-0.030	-0.044	35.781	0.000	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.901	0.961	36.386	0.046	0.046	0.000	0.000	0.000
122	A	124	MET	0	-0.010	0.046	30.832	-0.001	-0.001	0.000	0.000	0.000
123	A	125	ARG	1	0.923	0.942	26.435	0.073	0.073	0.000	0.000	0.000
124	A	126	PRO	0	0.052	0.019	31.782	-0.005	-0.005	0.000	0.000	0.000
125	A	127	ALA	0	0.001	-0.006	28.187	-0.003	-0.003	0.000	0.000	0.000
126	A	128	ASP	-1	-0.796	-0.876	26.757	-0.089	-0.089	0.000	0.000	0.000
127	A	129	VAL	0	0.017	0.028	28.473	-0.006	-0.006	0.000	0.000	0.000
128	A	130	PRO	0	0.017	0.019	27.755	-0.001	-0.001	0.000	0.000	0.000
129	A	131	VAL	0	0.025	0.040	27.658	0.008	0.008	0.000	0.000	0.000
130	A	132	LYS	1	0.956	0.973	27.197	0.101	0.101	0.000	0.000	0.000
131	A	133	TYR	0	-0.010	-0.019	25.030	0.011	0.011	0.000	0.000	0.000
132	A	134	MET	0	0.030	0.005	27.877	-0.009	-0.009	0.000	0.000	0.000
133	A	135	NME	0	0.024	0.029	30.026	0.003	0.003	0.000	0.000	0.000
134	A	2002	HOH	0	0.019	0.010	31.978	-0.002	-0.002	0.000	0.000	0.000
135	A	2003	HOH	0	-0.025	-0.031	46.481	0.000	0.000	0.000	0.000	0.000
136	A	2006	HOH	0	0.031	0.017	43.002	0.000	0.000	0.000	0.000	0.000
137	A	2008	HOH	0	-0.062	-0.038	45.861	0.000	0.000	0.000	0.000	0.000
138	A	2009	HOH	0	0.004	0.000	32.980	0.000	0.000	0.000	0.000	0.000
139	A	2010	HOH	0	-0.007	-0.014	39.733	0.001	0.001	0.000	0.000	0.000
140	A	2011	HOH	0	-0.033	-0.022	42.865	0.000	0.000	0.000	0.000	0.000
141	A	2012	HOH	0	-0.030	-0.021	52.645	0.000	0.000	0.000	0.000	0.000
142	A	2013	HOH	0	0.048	0.027	23.791	0.001	0.001	0.000	0.000	0.000
143	A	2015	HOH	0	-0.025	-0.019	28.322	-0.001	-0.001	0.000	0.000	0.000
144	A	2016	HOH	0	-0.030	-0.026	25.675	0.001	0.001	0.000	0.000	0.000
145	A	2017	HOH	0	-0.046	-0.031	32.331	0.000	0.000	0.000	0.000	0.000
146	A	2018	HOH	0	-0.004	-0.005	49.494	-0.001	-0.001	0.000	0.000	0.000
147	A	2019	HOH	0	-0.002	0.000	50.083	0.000	0.000	0.000	0.000	0.000
148	A	2021	HOH	0	-0.071	-0.048	24.188	-0.004	-0.004	0.000	0.000	0.000
149	A	2023	HOH	0	-0.064	-0.041	55.000	0.000	0.000	0.000	0.000	0.000
150	A	2024	HOH	0	-0.027	-0.034	44.139	0.001	0.001	0.000	0.000	0.000
151	A	2026	HOH	0	0.050	0.027	32.639	0.002	0.002	0.000	0.000	0.000
152	A	2029	HOH	0	0.034	0.016	31.864	-0.001	-0.001	0.000	0.000	0.000
153	A	2030	HOH	0	-0.030	-0.021	49.043	0.000	0.000	0.000	0.000	0.000
154	A	2031	HOH	0	-0.032	-0.021	33.114	0.001	0.001	0.000	0.000	0.000
155	A	2032	HOH	0	0.008	-0.003	54.806	-0.001	-0.001	0.000	0.000	0.000
156	A	2033	HOH	0	0.038	0.030	48.211	-0.001	-0.001	0.000	0.000	0.000
157	A	2034	HOH	0	-0.015	-0.011	40.972	0.000	0.000	0.000	0.000	0.000
158	A	2035	HOH	0	0.041	0.029	53.754	0.000	0.000	0.000	0.000	0.000
159	A	2036	HOH	0	-0.011	-0.014	33.253	0.000	0.000	0.000	0.000	0.000
160	A	2037	HOH	0	-0.006	-0.011	29.587	0.003	0.003	0.000	0.000	0.000
161	A	2039	HOH	0	-0.035	-0.026	36.977	-0.001	-0.001	0.000	0.000	0.000
162	A	2040	HOH	0	-0.007	-0.003	34.590	0.001	0.001	0.000	0.000	0.000
163	A	2042	HOH	0	0.045	0.025	27.140	-0.002	-0.002	0.000	0.000	0.000
164	A	2044	HOH	0	-0.031	-0.028	49.591	0.000	0.000	0.000	0.000	0.000
165	A	2045	HOH	0	-0.004	-0.007	46.049	0.000	0.000	0.000	0.000	0.000
166	A	2046	HOH	0	-0.012	-0.006	43.892	0.000	0.000	0.000	0.000	0.000
167	A	2047	HOH	0	-0.007	-0.015	48.718	0.000	0.000	0.000	0.000	0.000
168	A	2048	HOH	0	-0.043	-0.021	40.024	0.001	0.001	0.000	0.000	0.000
169	A	2049	HOH	0	-0.035	-0.025	39.051	0.000	0.000	0.000	0.000	0.000
170	A	2051	HOH	0	-0.017	-0.012	45.146	0.000	0.000	0.000	0.000	0.000
171	A	2052	HOH	0	-0.065	-0.055	31.383	0.000	0.000	0.000	0.000	0.000
172	A	2054	HOH	0	-0.004	-0.005	51.246	0.000	0.000	0.000	0.000	0.000
173	A	2059	HOH	0	-0.009	-0.014	56.759	0.000	0.000	0.000	0.000	0.000
174	A	2060	HOH	0	-0.003	-0.003	39.385	-0.001	-0.001	0.000	0.000	0.000
175	A	2061	HOH	0	0.039	0.033	56.665	0.000	0.000	0.000	0.000	0.000
176	A	2062	HOH	0	-0.012	-0.004	41.878	0.001	0.001	0.000	0.000	0.000
177	A	2064	HOH	0	-0.012	-0.014	32.879	0.000	0.000	0.000	0.000	0.000
178	A	2065	HOH	0	0.009	-0.005	25.941	0.003	0.003	0.000	0.000	0.000
179	A	2066	HOH	0	-0.054	-0.034	57.830	0.000	0.000	0.000	0.000	0.000
180	A	2068	HOH	0	-0.057	-0.063	57.365	0.000	0.000	0.000	0.000	0.000
181	A	2069	HOH	0	-0.022	-0.020	49.350	0.000	0.000	0.000	0.000	0.000
182	A	2072	HOH	0	-0.029	-0.019	25.416	0.001	0.001	0.000	0.000	0.000
183	A	2075	HOH	0	-0.004	-0.009	24.176	-0.001	-0.001	0.000	0.000	0.000
184	A	2077	HOH	0	0.041	0.049	7.779	-0.053	-0.053	0.000	0.000	0.000
185	A	2078	HOH	0	0.014	0.009	48.215	0.001	0.001	0.000	0.000	0.000
186	A	2084	HOH	0	0.004	-0.002	41.123	0.000	0.000	0.000	0.000	0.000
187	A	2086	HOH	0	-0.002	-0.003	61.194	0.000	0.000	0.000	0.000	0.000
188	A	2087	HOH	0	-0.059	-0.036	36.055	0.001	0.001	0.000	0.000	0.000
189	A	2089	HOH	0	-0.025	-0.022	47.808	0.000	0.000	0.000	0.000	0.000
190	A	2091	HOH	0	-0.017	-0.022	8.870	0.039	0.039	0.000	0.000	0.000
191	A	2093	HOH	0	-0.041	-0.035	36.311	0.001	0.001	0.000	0.000	0.000
192	A	2095	HOH	0	-0.029	-0.015	39.587	0.001	0.001	0.000	0.000	0.000
193	A	2099	HOH	0	-0.024	-0.015	56.646	0.000	0.000	0.000	0.000	0.000
194	A	2104	HOH	0	0.042	0.024	41.135	0.000	0.000	0.000	0.000	0.000
195	A	2105	HOH	0	-0.067	-0.048	41.735	0.000	0.000	0.000	0.000	0.000
196	A	2106	HOH	0	-0.009	-0.001	22.857	-0.005	-0.005	0.000	0.000	0.000
197	A	2107	HOH	0	-0.001	0.011	48.105	0.001	0.001	0.000	0.000	0.000
198	A	2108	HOH	0	0.029	0.020	30.610	-0.001	-0.001	0.000	0.000	0.000
199	A	2109	HOH	0	-0.028	-0.024	29.446	-0.002	-0.002	0.000	0.000	0.000
200	A	2110	HOH	0	0.013	-0.010	49.717	0.000	0.000	0.000	0.000	0.000
201	A	2111	HOH	0	-0.069	-0.049	34.387	-0.001	-0.001	0.000	0.000	0.000
202	A	2115	HOH	0	-0.016	-0.009	10.375	0.011	0.011	0.000	0.000	0.000
203	A	2116	HOH	0	-0.103	-0.108	9.417	0.004	0.004	0.000	0.000	0.000
204	A	2117	HOH	0	0.046	0.024	11.093	0.037	0.037	0.000	0.000	0.000
205	A	2118	HOH	0	-0.021	-0.013	20.820	0.001	0.001	0.000	0.000	0.000
206	A	2122	HOH	0	0.015	0.005	33.867	-0.001	-0.001	0.000	0.000	0.000
207	A	2128	HOH	0	-0.001	-0.001	52.186	0.000	0.000	0.000	0.000	0.000
208	A	2130	HOH	0	0.001	-0.003	43.511	0.001	0.001	0.000	0.000	0.000
209	A	2131	HOH	0	0.088	0.092	46.604	-0.001	-0.001	0.000	0.000	0.000
210	A	2132	HOH	0	0.027	0.023	35.020	0.001	0.001	0.000	0.000	0.000
211	A	2133	HOH	0	-0.031	-0.023	38.246	0.000	0.000	0.000	0.000	0.000
212	A	2134	HOH	0	-0.034	-0.028	30.127	0.000	0.000	0.000	0.000	0.000
213	A	2135	HOH	0	-0.037	-0.027	36.855	0.000	0.000	0.000	0.000	0.000
214	A	2138	HOH	0	0.002	-0.008	60.845	0.000	0.000	0.000	0.000	0.000
215	A	2140	HOH	0	-0.033	-0.025	14.624	0.019	0.019	0.000	0.000	0.000
216	A	2141	HOH	0	0.001	0.000	18.586	0.004	0.004	0.000	0.000	0.000
217	A	2143	HOH	0	-0.003	0.003	20.996	0.005	0.005	0.000	0.000	0.000
218	A	2146	HOH	0	-0.031	-0.032	13.618	0.016	0.016	0.000	0.000	0.000
219	A	2154	HOH	0	-0.033	-0.019	25.264	-0.001	-0.001	0.000	0.000	0.000
220	A	2155	HOH	0	0.001	0.016	39.499	0.000	0.000	0.000	0.000	0.000
221	A	2160	HOH	0	0.027	0.011	48.129	0.000	0.000	0.000	0.000	0.000
222	A	2161	HOH	0	0.008	0.017	59.751	0.000	0.000	0.000	0.000	0.000
223	A	2162	HOH	0	-0.086	-0.068	58.696	0.000	0.000	0.000	0.000	0.000
224	A	2165	HOH	0	0.008	0.027	56.371	0.000	0.000	0.000	0.000	0.000
225	A	2167	HOH	0	-0.044	-0.066	45.227	-0.001	-0.001	0.000	0.000	0.000
226	A	2169	HOH	0	0.018	0.008	31.244	0.002	0.002	0.000	0.000	0.000
227	A	2172	HOH	0	0.015	0.005	39.398	-0.001	-0.001	0.000	0.000	0.000
228	A	2175	HOH	0	-0.047	-0.034	52.122	0.000	0.000	0.000	0.000	0.000
229	A	2184	HOH	0	-0.031	-0.026	39.661	0.000	0.000	0.000	0.000	0.000
230	A	2190	HOH	0	-0.026	-0.021	24.587	0.001	0.001	0.000	0.000	0.000
231	A	2206	HOH	0	-0.014	-0.017	27.995	-0.003	-0.003	0.000	0.000	0.000
232	A	2240	HOH	0	-0.038	-0.023	60.092	0.000	0.000	0.000	0.000	0.000
233	A	2241	HOH	0	-0.003	-0.015	34.472	0.001	0.001	0.000	0.000	0.000
234	A	2245	HOH	0	-0.020	-0.016	42.367	0.000	0.000	0.000	0.000	0.000
235	A	2248	HOH	0	-0.002	-0.004	57.210	0.000	0.000	0.000	0.000	0.000
236	A	2259	HOH	0	-0.028	-0.020	13.816	0.024	0.024	0.000	0.000	0.000
237	A	2268	HOH	0	0.009	0.013	57.213	0.000	0.000	0.000	0.000	0.000
238	A	2271	HOH	0	0.020	0.012	62.592	0.000	0.000	0.000	0.000	0.000
239	A	2278	HOH	0	-0.056	-0.084	34.823	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)