FMO DATABASE

FMODB ID: XM98Z

Calculation Name: 1SHU-X-Xray31

Preferred Name: Anthrax toxin receptor 2

Target Type: SINGLE PROTEIN

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 1SHU

Chain ID: X

ChEMBL ID: CHEMBL4296326

UniProt ID: P58335

Base Structure: X-ray

Registration Date: 2018-09-06

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	304
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2359003.267498
FMO2-HF: Nuclear repulsion	2280521.295105
FMO2-HF: Total energy	-78481.972393
FMO2-MP2: Total energy	-78709.25906

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(X:37:ACE)

Summations of interaction energy for fragment #1(X:37: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.
1.133	2.009	-0.013	-0.381	-0.483	0

Interaction energy analysis for fragmet #1(X:37:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / 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	X	218	CYS	-1	-0.867	-0.875	3.866	0.254	1.106	-0.012	-0.377	-0.463
4	X	40	ARG	1	0.929	0.963	6.902	-0.141	-0.141	0.000	0.000	0.000
5	X	41	ARG	1	0.999	0.990	9.320	0.408	0.408	0.000	0.000	0.000
6	X	42	ALA	0	-0.012	0.024	12.359	0.041	0.041	0.000	0.000	0.000
7	X	43	PHE	0	0.020	-0.005	10.607	0.020	0.020	0.000	0.000	0.000
8	X	44	ASP	-1	-0.755	-0.838	14.778	0.008	0.008	0.000	0.000	0.000
9	X	45	LEU	0	0.001	-0.011	16.786	0.025	0.025	0.000	0.000	0.000
10	X	46	TYR	0	-0.020	-0.041	18.054	-0.014	-0.014	0.000	0.000	0.000
11	X	47	PHE	0	0.036	0.010	21.635	0.009	0.009	0.000	0.000	0.000
12	X	48	VAL	0	-0.007	-0.005	23.737	-0.003	-0.003	0.000	0.000	0.000
13	X	49	LEU	0	-0.013	-0.019	26.160	0.001	0.001	0.000	0.000	0.000
14	X	50	ASP	-1	-0.408	-0.609	29.365	0.044	0.044	0.000	0.000	0.000
15	X	51	LYS	1	0.925	0.946	32.094	-0.032	-0.032	0.000	0.000	0.000
16	X	52	SER	0	0.079	-0.066	35.479	-0.002	-0.002	0.000	0.000	0.000
17	X	53	GLY	0	0.056	0.034	37.454	-0.002	-0.002	0.000	0.000	0.000
18	X	54	SER	0	0.052	-0.063	36.713	-0.001	-0.001	0.000	0.000	0.000
19	X	55	VAL	0	0.041	0.036	33.996	-0.001	-0.001	0.000	0.000	0.000
20	X	56	ALA	0	0.007	0.006	37.406	-0.002	-0.002	0.000	0.000	0.000
21	X	57	ASN	0	0.011	-0.001	40.172	-0.002	-0.002	0.000	0.000	0.000
22	X	58	ASN	0	-0.067	-0.047	36.090	-0.002	-0.002	0.000	0.000	0.000
23	X	59	TRP	0	0.033	0.016	32.899	0.001	0.001	0.000	0.000	0.000
24	X	60	ILE	0	-0.002	-0.001	35.147	0.000	0.000	0.000	0.000	0.000
25	X	61	GLU	-1	-0.738	-0.866	33.120	0.019	0.019	0.000	0.000	0.000
26	X	62	ILE	0	0.013	0.016	30.160	0.000	0.000	0.000	0.000	0.000
27	X	63	TYR	0	-0.011	-0.008	30.467	-0.001	-0.001	0.000	0.000	0.000
28	X	64	ASN	0	0.013	-0.022	31.409	-0.003	-0.003	0.000	0.000	0.000
29	X	65	PHE	0	0.028	0.024	23.179	-0.003	-0.003	0.000	0.000	0.000
30	X	66	VAL	0	-0.009	-0.009	26.771	-0.002	-0.002	0.000	0.000	0.000
31	X	67	GLN	0	-0.023	-0.005	27.287	-0.002	-0.002	0.000	0.000	0.000
32	X	68	GLN	0	0.090	0.084	28.020	-0.005	-0.005	0.000	0.000	0.000
33	X	69	LEU	0	0.003	0.010	20.684	-0.007	-0.007	0.000	0.000	0.000
34	X	70	ALA	0	-0.014	-0.012	23.759	-0.007	-0.007	0.000	0.000	0.000
35	X	71	GLU	-1	-0.887	-0.916	25.676	-0.030	-0.030	0.000	0.000	0.000
36	X	72	ARG	1	0.935	0.974	20.286	0.071	0.071	0.000	0.000	0.000
37	X	73	PHE	0	-0.003	0.008	18.084	-0.013	-0.013	0.000	0.000	0.000
38	X	74	VAL	0	0.067	0.055	22.264	0.007	0.007	0.000	0.000	0.000
39	X	75	SER	0	0.033	0.033	19.386	0.004	0.004	0.000	0.000	0.000
40	X	76	PRO	0	0.045	0.008	22.048	0.009	0.009	0.000	0.000	0.000
41	X	77	GLU	-1	-0.928	-0.970	16.173	-0.175	-0.175	0.000	0.000	0.000
42	X	78	MET	0	-0.037	0.014	16.636	-0.007	-0.007	0.000	0.000	0.000
43	X	79	ARG	1	0.843	0.913	18.013	0.007	0.007	0.000	0.000	0.000
44	X	80	LEU	0	0.022	0.010	20.341	0.009	0.009	0.000	0.000	0.000
45	X	81	SER	0	-0.027	-0.014	23.095	0.002	0.002	0.000	0.000	0.000
46	X	82	PHE	0	-0.018	-0.003	24.849	0.003	0.003	0.000	0.000	0.000
47	X	83	ILE	0	0.000	0.003	24.967	-0.001	-0.001	0.000	0.000	0.000
48	X	84	VAL	0	-0.015	0.002	28.722	0.000	0.000	0.000	0.000	0.000
49	X	85	PHE	0	-0.004	-0.006	28.966	0.002	0.002	0.000	0.000	0.000
50	X	86	SER	0	-0.028	-0.029	32.984	-0.001	-0.001	0.000	0.000	0.000
51	X	87	SER	0	0.033	0.009	35.838	0.003	0.003	0.000	0.000	0.000
52	X	88	GLN	0	0.002	0.030	36.195	0.001	0.001	0.000	0.000	0.000
53	X	89	ALA	0	0.039	0.010	31.258	-0.001	-0.001	0.000	0.000	0.000
54	X	90	THR	0	-0.039	-0.011	32.636	-0.002	-0.002	0.000	0.000	0.000
55	X	91	ILE	0	0.042	0.022	27.710	0.001	0.001	0.000	0.000	0.000
56	X	92	ILE	0	-0.021	0.002	30.534	-0.003	-0.003	0.000	0.000	0.000
57	X	93	LEU	0	-0.023	-0.002	27.280	-0.004	-0.004	0.000	0.000	0.000
58	X	94	PRO	0	0.027	0.013	27.330	0.004	0.004	0.000	0.000	0.000
59	X	95	LEU	0	-0.006	0.018	19.750	-0.008	-0.008	0.000	0.000	0.000
60	X	96	THR	0	-0.002	0.013	24.242	-0.006	-0.006	0.000	0.000	0.000
61	X	97	GLY	0	0.090	0.040	23.833	0.000	0.000	0.000	0.000	0.000
62	X	98	ASP	-1	-0.806	-0.864	24.475	-0.027	-0.027	0.000	0.000	0.000
63	X	99	ARG	1	0.872	0.904	22.762	0.044	0.044	0.000	0.000	0.000
64	X	100	GLY	0	0.037	0.046	29.619	0.002	0.002	0.000	0.000	0.000
65	X	101	LYS	1	0.948	0.962	30.251	0.008	0.008	0.000	0.000	0.000
66	X	102	ILE	0	0.005	0.014	25.640	0.004	0.004	0.000	0.000	0.000
67	X	103	SER	0	0.004	0.002	30.041	0.003	0.003	0.000	0.000	0.000
68	X	104	LYS	1	0.926	0.979	33.184	-0.002	-0.002	0.000	0.000	0.000
69	X	105	GLY	0	0.021	0.004	31.660	0.003	0.003	0.000	0.000	0.000
70	X	106	LEU	0	-0.013	-0.007	29.873	0.003	0.003	0.000	0.000	0.000
71	X	107	GLU	-1	-0.875	-0.931	33.190	-0.002	-0.002	0.000	0.000	0.000
72	X	108	ASP	-1	-0.874	-0.938	35.047	0.009	0.009	0.000	0.000	0.000
73	X	109	LEU	0	-0.032	-0.017	30.160	0.002	0.002	0.000	0.000	0.000
74	X	110	LYS	1	0.901	0.942	34.881	0.000	0.000	0.000	0.000	0.000
75	X	111	ARG	1	0.879	0.946	37.366	-0.007	-0.007	0.000	0.000	0.000
76	X	112	VAL	0	-0.048	0.001	35.519	0.001	0.001	0.000	0.000	0.000
77	X	113	SER	0	0.009	0.004	38.780	-0.001	-0.001	0.000	0.000	0.000
78	X	114	PRO	0	-0.037	-0.007	37.648	0.001	0.001	0.000	0.000	0.000
79	X	115	VAL	0	0.020	0.015	39.671	-0.001	-0.001	0.000	0.000	0.000
80	X	116	GLY	0	0.026	0.024	40.115	0.002	0.002	0.000	0.000	0.000
81	X	117	GLU	-1	-0.681	-0.815	39.001	0.039	0.039	0.000	0.000	0.000
82	X	118	THR	0	0.133	-0.029	33.224	-0.002	-0.002	0.000	0.000	0.000
83	X	119	TYR	0	-0.083	-0.001	33.682	0.004	0.004	0.000	0.000	0.000
84	X	120	ILE	0	0.062	0.024	27.069	0.001	0.001	0.000	0.000	0.000
85	X	121	HIS	0	0.024	0.014	27.907	0.006	0.006	0.000	0.000	0.000
86	X	122	GLU	-1	-0.747	-0.870	28.199	0.056	0.056	0.000	0.000	0.000
87	X	123	GLY	0	0.042	0.010	28.484	-0.001	-0.001	0.000	0.000	0.000
88	X	124	LEU	0	-0.003	-0.011	22.621	0.000	0.000	0.000	0.000	0.000
89	X	125	LYS	1	0.909	0.969	23.995	-0.074	-0.074	0.000	0.000	0.000
90	X	126	LEU	0	-0.003	0.005	25.370	0.001	0.001	0.000	0.000	0.000
91	X	127	ALA	0	0.007	0.006	21.652	-0.004	-0.004	0.000	0.000	0.000
92	X	128	ASN	0	-0.008	-0.010	20.575	0.010	0.010	0.000	0.000	0.000
93	X	129	GLU	-1	-0.879	-0.915	21.384	0.073	0.073	0.000	0.000	0.000
94	X	130	GLN	0	0.008	0.003	22.535	-0.011	-0.011	0.000	0.000	0.000
95	X	131	ILE	0	0.051	0.038	16.316	-0.006	-0.006	0.000	0.000	0.000
96	X	132	GLN	0	-0.014	-0.018	18.207	0.018	0.018	0.000	0.000	0.000
97	X	133	LYS	1	0.918	0.966	19.984	-0.040	-0.040	0.000	0.000	0.000
98	X	134	ALA	0	-0.052	-0.022	18.306	-0.012	-0.012	0.000	0.000	0.000
99	X	135	GLY	0	0.026	0.005	16.216	-0.014	-0.014	0.000	0.000	0.000
100	X	136	GLY	0	-0.016	0.001	15.607	0.017	0.017	0.000	0.000	0.000
101	X	137	LEU	0	0.018	0.013	10.839	-0.002	-0.002	0.000	0.000	0.000
102	X	138	LYS	1	0.862	0.942	10.416	-0.123	-0.123	0.000	0.000	0.000
103	X	139	THR	0	-0.040	-0.004	11.679	-0.049	-0.049	0.000	0.000	0.000
104	X	140	SER	0	-0.014	-0.005	10.398	0.089	0.089	0.000	0.000	0.000
105	X	141	SER	0	0.016	0.003	11.614	-0.067	-0.067	0.000	0.000	0.000
106	X	142	ILE	0	0.026	0.019	13.010	0.045	0.045	0.000	0.000	0.000
107	X	143	ILE	0	0.004	0.004	15.843	-0.023	-0.023	0.000	0.000	0.000
108	X	144	ILE	0	-0.009	0.000	19.087	0.007	0.007	0.000	0.000	0.000
109	X	145	ALA	0	0.006	0.003	21.449	-0.009	-0.009	0.000	0.000	0.000
110	X	146	LEU	0	-0.020	0.002	24.558	-0.001	-0.001	0.000	0.000	0.000
111	X	147	THR	0	0.014	-0.037	27.536	-0.001	-0.001	0.000	0.000	0.000
112	X	148	ASP	-1	-0.423	-0.609	30.090	0.043	0.043	0.000	0.000	0.000
113	X	149	GLY	0	0.042	0.017	30.493	0.001	0.001	0.000	0.000	0.000
114	X	150	LYS	1	0.885	0.935	31.075	-0.033	-0.033	0.000	0.000	0.000
115	X	151	LEU	0	0.067	0.069	29.967	-0.002	-0.002	0.000	0.000	0.000
116	X	152	ASP	-1	-0.740	-0.830	34.637	0.043	0.043	0.000	0.000	0.000
117	X	153	GLY	0	0.031	0.024	36.760	0.002	0.002	0.000	0.000	0.000
118	X	154	LEU	0	0.016	0.004	35.665	0.003	0.003	0.000	0.000	0.000
119	X	155	VAL	0	-0.037	-0.013	32.059	0.005	0.005	0.000	0.000	0.000
120	X	156	PRO	0	0.038	0.022	30.649	0.006	0.006	0.000	0.000	0.000
121	X	157	SER	0	-0.015	0.015	29.444	0.009	0.009	0.000	0.000	0.000
122	X	158	TYR	0	0.042	0.012	29.171	0.007	0.007	0.000	0.000	0.000
123	X	159	ALA	0	0.010	-0.003	27.520	0.007	0.007	0.000	0.000	0.000
124	X	160	GLU	-1	-0.783	-0.860	24.923	0.113	0.113	0.000	0.000	0.000
125	X	161	LYS	1	0.919	0.978	23.961	-0.096	-0.096	0.000	0.000	0.000
126	X	162	GLU	-1	-0.753	-0.873	23.861	0.125	0.125	0.000	0.000	0.000
127	X	163	ALA	0	0.046	0.026	21.115	0.009	0.009	0.000	0.000	0.000
128	X	164	LYS	1	0.908	0.958	19.485	-0.143	-0.143	0.000	0.000	0.000
129	X	165	ILE	0	-0.031	-0.011	18.941	0.028	0.028	0.000	0.000	0.000
130	X	166	SER	0	0.001	-0.004	18.231	0.014	0.014	0.000	0.000	0.000
131	X	167	ARG	1	0.843	0.931	14.858	-0.214	-0.214	0.000	0.000	0.000
132	X	168	SER	0	-0.110	-0.060	14.071	0.052	0.052	0.000	0.000	0.000
133	X	169	LEU	0	-0.038	-0.026	15.041	0.019	0.019	0.000	0.000	0.000
134	X	170	GLY	0	0.019	0.007	11.498	-0.003	-0.003	0.000	0.000	0.000
135	X	171	ALA	0	-0.039	0.008	11.367	0.023	0.023	0.000	0.000	0.000
136	X	172	SER	0	-0.030	-0.016	12.000	0.023	0.023	0.000	0.000	0.000
137	X	173	VAL	0	-0.026	-0.022	13.979	-0.044	-0.044	0.000	0.000	0.000
138	X	174	TYR	0	0.011	-0.028	14.141	0.009	0.009	0.000	0.000	0.000
139	X	175	CYS	0	-0.073	-0.020	19.393	-0.006	-0.006	0.000	0.000	0.000
140	X	176	VAL	0	-0.014	-0.008	23.116	-0.003	-0.003	0.000	0.000	0.000
141	X	177	GLY	0	0.057	0.021	25.592	-0.001	-0.001	0.000	0.000	0.000
142	X	178	VAL	0	-0.044	-0.031	28.881	-0.006	-0.006	0.000	0.000	0.000
143	X	179	LEU	0	-0.030	-0.022	32.320	0.002	0.002	0.000	0.000	0.000
144	X	180	ASP	-1	-0.825	-0.894	34.393	0.034	0.034	0.000	0.000	0.000
145	X	181	PHE	0	-0.033	0.000	28.331	0.002	0.002	0.000	0.000	0.000
146	X	182	GLU	-1	-0.767	-0.850	31.813	0.052	0.052	0.000	0.000	0.000
147	X	183	GLN	0	-0.003	-0.005	25.881	0.000	0.000	0.000	0.000	0.000
148	X	184	ALA	0	0.029	0.009	27.321	0.007	0.007	0.000	0.000	0.000
149	X	185	GLN	0	0.006	0.003	27.023	0.004	0.004	0.000	0.000	0.000
150	X	186	LEU	0	-0.017	-0.024	25.360	0.008	0.008	0.000	0.000	0.000
151	X	187	GLU	-1	-0.861	-0.929	22.954	0.100	0.100	0.000	0.000	0.000
152	X	188	ARG	1	0.801	0.902	22.085	-0.077	-0.077	0.000	0.000	0.000
153	X	189	ILE	0	-0.017	0.013	22.467	0.013	0.013	0.000	0.000	0.000
154	X	190	ALA	0	0.032	0.007	19.503	0.014	0.014	0.000	0.000	0.000
155	X	191	ASP	-1	-0.752	-0.839	13.833	0.301	0.301	0.000	0.000	0.000
156	X	192	SER	0	0.009	-0.009	16.741	0.012	0.012	0.000	0.000	0.000
157	X	193	LYS	1	1.004	0.995	18.598	-0.111	-0.111	0.000	0.000	0.000
158	X	194	GLU	-1	-0.898	-0.920	17.193	0.096	0.096	0.000	0.000	0.000
159	X	195	GLN	0	0.011	0.032	14.687	-0.003	-0.003	0.000	0.000	0.000
160	X	196	VAL	0	-0.007	0.011	18.749	-0.004	-0.004	0.000	0.000	0.000
161	X	197	PHE	0	0.012	0.018	19.460	-0.008	-0.008	0.000	0.000	0.000
162	X	198	PRO	0	0.025	0.038	24.768	0.002	0.002	0.000	0.000	0.000
163	X	199	VAL	0	0.028	-0.002	27.888	-0.004	-0.004	0.000	0.000	0.000
164	X	200	LYS	1	0.821	0.941	29.385	-0.025	-0.025	0.000	0.000	0.000
165	X	201	GLY	0	0.050	0.026	31.259	0.002	0.002	0.000	0.000	0.000
166	X	202	GLY	0	0.036	0.011	30.068	0.002	0.002	0.000	0.000	0.000
167	X	203	PHE	0	0.004	0.008	27.578	-0.002	-0.002	0.000	0.000	0.000
168	X	204	GLN	0	-0.005	0.011	25.756	0.001	0.001	0.000	0.000	0.000
169	X	205	ALA	0	0.046	0.028	23.772	0.001	0.001	0.000	0.000	0.000
170	X	206	LEU	0	0.022	0.019	22.675	0.001	0.001	0.000	0.000	0.000
171	X	207	LYS	1	0.979	0.983	22.135	0.017	0.017	0.000	0.000	0.000
172	X	208	GLY	0	-0.003	0.011	20.207	-0.007	-0.007	0.000	0.000	0.000
173	X	209	ILE	0	0.031	0.009	18.119	0.002	0.002	0.000	0.000	0.000
174	X	210	ILE	0	-0.024	-0.001	17.231	-0.005	-0.005	0.000	0.000	0.000
175	X	211	ASN	0	0.035	0.019	16.998	-0.026	-0.026	0.000	0.000	0.000
176	X	212	SER	0	0.025	0.053	13.745	-0.016	-0.016	0.000	0.000	0.000
177	X	213	ILE	0	0.047	0.020	12.537	-0.002	-0.002	0.000	0.000	0.000
178	X	214	LEU	0	-0.014	-0.004	12.494	-0.039	-0.039	0.000	0.000	0.000
179	X	215	ALA	0	-0.017	0.003	11.431	-0.055	-0.055	0.000	0.000	0.000
180	X	216	GLN	0	-0.011	0.031	8.149	-0.029	-0.029	0.000	0.000	0.000
181	X	217	SER	0	-0.007	-0.011	8.568	-0.111	-0.111	0.000	0.000	0.000
182	X	219	MG2	2	0.279	1.341	36.706	-0.082	-0.082	0.000	0.000	0.000
183	X	220	HOH	0	0.056	-0.074	34.122	-0.001	-0.001	0.000	0.000	0.000
184	X	221	HOH	0	0.026	0.008	35.032	0.000	0.000	0.000	0.000	0.000
185	X	222	HOH	0	0.107	-0.015	36.391	-0.001	-0.001	0.000	0.000	0.000
186	X	223	HOH	0	0.006	0.009	17.638	0.008	0.008	0.000	0.000	0.000
187	X	225	HOH	0	-0.024	-0.037	17.052	0.003	0.003	0.000	0.000	0.000
188	X	226	HOH	0	-0.037	-0.023	41.900	0.000	0.000	0.000	0.000	0.000
189	X	227	HOH	0	-0.027	-0.022	5.143	0.401	0.425	-0.001	-0.004	-0.020
190	X	228	HOH	0	-0.057	-0.036	15.705	0.018	0.018	0.000	0.000	0.000
191	X	229	HOH	0	-0.048	-0.047	21.964	-0.003	-0.003	0.000	0.000	0.000
192	X	231	HOH	0	0.007	-0.012	40.726	0.000	0.000	0.000	0.000	0.000
193	X	232	HOH	0	-0.029	-0.021	14.684	0.003	0.003	0.000	0.000	0.000
194	X	233	HOH	0	-0.031	-0.014	14.662	0.015	0.015	0.000	0.000	0.000
195	X	234	HOH	0	-0.008	-0.020	33.615	0.000	0.000	0.000	0.000	0.000
196	X	235	HOH	0	-0.005	-0.008	28.690	0.001	0.001	0.000	0.000	0.000
197	X	236	HOH	0	-0.072	-0.044	39.448	0.001	0.001	0.000	0.000	0.000
198	X	237	HOH	0	-0.007	-0.023	31.499	-0.002	-0.002	0.000	0.000	0.000
199	X	238	HOH	0	-0.066	-0.047	28.556	0.002	0.002	0.000	0.000	0.000
200	X	240	HOH	0	-0.008	-0.007	16.536	-0.001	-0.001	0.000	0.000	0.000
201	X	241	HOH	0	-0.054	-0.046	29.706	-0.001	-0.001	0.000	0.000	0.000
202	X	242	HOH	0	-0.001	-0.001	27.153	-0.001	-0.001	0.000	0.000	0.000
203	X	243	HOH	0	-0.029	-0.015	16.827	-0.007	-0.007	0.000	0.000	0.000
204	X	244	HOH	0	-0.080	-0.063	36.694	-0.001	-0.001	0.000	0.000	0.000
205	X	245	HOH	0	0.032	0.027	32.945	0.001	0.001	0.000	0.000	0.000
206	X	247	HOH	0	0.002	0.007	34.570	0.000	0.000	0.000	0.000	0.000
207	X	248	HOH	0	0.020	0.014	31.920	0.002	0.002	0.000	0.000	0.000
208	X	249	HOH	0	-0.019	-0.011	30.197	0.000	0.000	0.000	0.000	0.000
209	X	250	HOH	0	-0.022	-0.030	22.666	0.003	0.003	0.000	0.000	0.000
210	X	251	HOH	0	-0.038	-0.025	5.447	0.202	0.202	0.000	0.000	0.000
211	X	252	HOH	0	-0.004	-0.004	36.612	0.001	0.001	0.000	0.000	0.000
212	X	253	HOH	0	-0.029	-0.016	32.221	0.000	0.000	0.000	0.000	0.000
213	X	254	HOH	0	0.042	0.022	20.051	-0.006	-0.006	0.000	0.000	0.000
214	X	255	HOH	0	0.020	0.034	24.464	-0.001	-0.001	0.000	0.000	0.000
215	X	256	HOH	0	-0.018	-0.014	36.871	0.000	0.000	0.000	0.000	0.000
216	X	257	HOH	0	0.010	0.009	32.736	0.000	0.000	0.000	0.000	0.000
217	X	258	HOH	0	-0.011	-0.017	28.390	-0.001	-0.001	0.000	0.000	0.000
218	X	259	HOH	0	-0.025	-0.016	14.880	0.018	0.018	0.000	0.000	0.000
219	X	260	HOH	0	-0.040	-0.033	16.975	-0.003	-0.003	0.000	0.000	0.000
220	X	261	HOH	0	0.002	-0.014	34.112	0.000	0.000	0.000	0.000	0.000
221	X	262	HOH	0	-0.058	-0.035	32.116	-0.002	-0.002	0.000	0.000	0.000
222	X	263	HOH	0	-0.011	-0.012	37.131	-0.001	-0.001	0.000	0.000	0.000
223	X	266	HOH	0	-0.001	-0.005	13.655	-0.002	-0.002	0.000	0.000	0.000
224	X	267	HOH	0	-0.030	-0.025	10.780	-0.028	-0.028	0.000	0.000	0.000
225	X	269	HOH	0	-0.031	-0.025	12.464	0.007	0.007	0.000	0.000	0.000
226	X	271	HOH	0	0.030	0.014	39.805	0.001	0.001	0.000	0.000	0.000
227	X	272	HOH	0	0.041	0.026	36.618	0.001	0.001	0.000	0.000	0.000
228	X	273	HOH	0	-0.030	-0.026	14.779	0.000	0.000	0.000	0.000	0.000
229	X	275	HOH	0	0.009	0.008	14.558	0.012	0.012	0.000	0.000	0.000
230	X	277	HOH	0	-0.037	-0.049	32.166	-0.001	-0.001	0.000	0.000	0.000
231	X	278	HOH	0	0.006	0.024	10.757	-0.002	-0.002	0.000	0.000	0.000
232	X	279	HOH	0	-0.053	-0.039	32.682	0.000	0.000	0.000	0.000	0.000
233	X	280	HOH	0	-0.031	-0.026	7.964	-0.096	-0.096	0.000	0.000	0.000
234	X	281	HOH	0	-0.026	-0.015	33.414	-0.001	-0.001	0.000	0.000	0.000
235	X	282	HOH	0	-0.031	-0.033	24.131	-0.003	-0.003	0.000	0.000	0.000
236	X	283	HOH	0	0.000	0.001	29.877	-0.001	-0.001	0.000	0.000	0.000
237	X	285	HOH	0	-0.029	-0.023	16.750	-0.009	-0.009	0.000	0.000	0.000
238	X	286	HOH	0	-0.012	-0.015	28.232	-0.002	-0.002	0.000	0.000	0.000
239	X	287	HOH	0	-0.036	-0.024	12.176	0.037	0.037	0.000	0.000	0.000
240	X	288	HOH	0	-0.034	-0.033	24.528	-0.001	-0.001	0.000	0.000	0.000
241	X	290	HOH	0	-0.058	-0.052	42.119	0.000	0.000	0.000	0.000	0.000
242	X	292	HOH	0	0.031	0.019	38.832	0.001	0.001	0.000	0.000	0.000
243	X	293	HOH	0	0.038	0.022	35.788	-0.001	-0.001	0.000	0.000	0.000
244	X	294	HOH	0	0.042	0.031	26.680	0.005	0.005	0.000	0.000	0.000
245	X	295	HOH	0	-0.033	-0.021	32.343	0.001	0.001	0.000	0.000	0.000
246	X	297	HOH	0	-0.021	-0.013	11.846	0.020	0.020	0.000	0.000	0.000
247	X	298	HOH	0	-0.012	-0.013	22.948	-0.001	-0.001	0.000	0.000	0.000
248	X	299	HOH	0	0.024	0.016	24.505	0.002	0.002	0.000	0.000	0.000
249	X	300	HOH	0	-0.031	-0.020	23.461	-0.003	-0.003	0.000	0.000	0.000
250	X	302	HOH	0	0.031	0.041	39.010	0.000	0.000	0.000	0.000	0.000
251	X	303	HOH	0	-0.055	-0.039	28.299	0.001	0.001	0.000	0.000	0.000
252	X	304	HOH	0	0.003	0.005	40.513	-0.001	-0.001	0.000	0.000	0.000
253	X	305	HOH	0	-0.027	-0.017	28.096	-0.002	-0.002	0.000	0.000	0.000
254	X	306	HOH	0	-0.004	0.004	33.888	-0.001	-0.001	0.000	0.000	0.000
255	X	308	HOH	0	0.007	0.015	33.564	-0.001	-0.001	0.000	0.000	0.000
256	X	309	HOH	0	0.023	0.018	22.971	-0.002	-0.002	0.000	0.000	0.000
257	X	310	HOH	0	-0.069	-0.044	25.391	-0.001	-0.001	0.000	0.000	0.000
258	X	311	HOH	0	-0.010	-0.009	43.157	0.000	0.000	0.000	0.000	0.000
259	X	312	HOH	0	-0.085	-0.065	35.997	-0.001	-0.001	0.000	0.000	0.000
260	X	313	HOH	0	-0.002	-0.008	31.788	-0.002	-0.002	0.000	0.000	0.000
261	X	314	HOH	0	-0.030	-0.033	27.974	-0.001	-0.001	0.000	0.000	0.000
262	X	315	HOH	0	-0.028	-0.028	32.109	0.002	0.002	0.000	0.000	0.000
263	X	316	HOH	0	-0.046	-0.052	26.320	-0.002	-0.002	0.000	0.000	0.000
264	X	317	HOH	0	-0.036	-0.024	24.266	0.000	0.000	0.000	0.000	0.000
265	X	318	HOH	0	-0.021	-0.021	37.310	-0.001	-0.001	0.000	0.000	0.000
266	X	319	HOH	0	0.001	0.010	22.153	-0.002	-0.002	0.000	0.000	0.000
267	X	320	HOH	0	-0.029	-0.034	30.305	0.000	0.000	0.000	0.000	0.000
268	X	322	HOH	0	-0.010	-0.010	21.238	0.005	0.005	0.000	0.000	0.000
269	X	323	HOH	0	-0.025	-0.033	20.696	0.003	0.003	0.000	0.000	0.000
270	X	324	HOH	0	-0.013	-0.023	33.629	-0.001	-0.001	0.000	0.000	0.000
271	X	325	HOH	0	-0.052	-0.029	42.073	0.000	0.000	0.000	0.000	0.000
272	X	327	HOH	0	-0.014	-0.015	14.336	-0.004	-0.004	0.000	0.000	0.000
273	X	328	HOH	0	-0.016	-0.013	10.769	-0.055	-0.055	0.000	0.000	0.000
274	X	329	HOH	0	-0.050	-0.030	27.182	-0.001	-0.001	0.000	0.000	0.000
275	X	331	HOH	0	0.006	-0.009	35.752	0.001	0.001	0.000	0.000	0.000
276	X	332	HOH	0	-0.053	-0.037	42.783	0.000	0.000	0.000	0.000	0.000
277	X	333	HOH	0	0.029	0.017	15.183	-0.002	-0.002	0.000	0.000	0.000
278	X	334	HOH	0	0.010	0.004	27.019	-0.001	-0.001	0.000	0.000	0.000
279	X	335	HOH	0	-0.021	-0.019	36.782	0.000	0.000	0.000	0.000	0.000
280	X	336	HOH	0	-0.019	-0.021	26.180	0.001	0.001	0.000	0.000	0.000
281	X	337	HOH	0	0.006	-0.015	25.804	-0.001	-0.001	0.000	0.000	0.000
282	X	339	HOH	0	-0.005	-0.005	44.034	0.000	0.000	0.000	0.000	0.000
283	X	340	HOH	0	-0.018	-0.005	35.219	0.001	0.001	0.000	0.000	0.000
284	X	341	HOH	0	-0.038	-0.023	7.574	0.122	0.122	0.000	0.000	0.000
285	X	342	HOH	0	-0.032	-0.024	40.203	0.001	0.001	0.000	0.000	0.000
286	X	343	HOH	0	-0.011	-0.006	31.831	-0.001	-0.001	0.000	0.000	0.000
287	X	344	HOH	0	0.013	0.010	36.003	0.002	0.002	0.000	0.000	0.000
288	X	346	HOH	0	-0.038	-0.026	40.033	0.000	0.000	0.000	0.000	0.000
289	X	347	HOH	0	-0.050	-0.041	28.036	0.000	0.000	0.000	0.000	0.000
290	X	349	HOH	0	-0.062	-0.070	10.238	0.026	0.026	0.000	0.000	0.000
291	X	350	HOH	0	-0.064	-0.048	36.433	-0.001	-0.001	0.000	0.000	0.000
292	X	351	HOH	0	0.017	0.010	25.634	0.002	0.002	0.000	0.000	0.000
293	X	353	HOH	0	-0.006	-0.012	10.536	-0.029	-0.029	0.000	0.000	0.000
294	X	358	HOH	0	-0.002	0.002	24.948	-0.001	-0.001	0.000	0.000	0.000
295	X	359	HOH	0	0.046	0.036	38.716	0.000	0.000	0.000	0.000	0.000
296	X	360	HOH	0	0.040	0.023	31.689	0.002	0.002	0.000	0.000	0.000
297	X	362	HOH	0	-0.018	-0.026	27.014	-0.001	-0.001	0.000	0.000	0.000
298	X	363	HOH	0	0.040	0.038	37.824	-0.001	-0.001	0.000	0.000	0.000
299	X	365	HOH	0	-0.047	-0.042	31.402	0.001	0.001	0.000	0.000	0.000
300	X	366	HOH	0	-0.035	-0.021	33.276	0.001	0.001	0.000	0.000	0.000
301	X	368	HOH	0	-0.034	-0.057	21.581	-0.002	-0.002	0.000	0.000	0.000
302	X	370	HOH	0	-0.059	-0.067	30.820	0.001	0.001	0.000	0.000	0.000
303	X	372	HOH	0	-0.035	-0.022	27.837	-0.001	-0.001	0.000	0.000	0.000
304	X	373	HOH	0	-0.044	-0.035	35.466	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:37:ACE)