FMO DATABASE

FMODB ID: 14JRZ

Calculation Name: 5RSK-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3h-purin-6-amine

ligand 3-letter code: W57

PDB ID: 5RSK

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1783709.752176
FMO2-HF: Nuclear repulsion	1717403.515568
FMO2-HF: Total energy	-66306.236608
FMO2-MP2: Total energy	-66499.636984

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(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

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.
-1.435	0.963	-0.013	-1.036	-1.349	0.006

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	B	3	VAL	0	0.040	0.015	3.777	-0.639	1.759	-0.013	-1.036	-1.349	0.006
4	B	4	ASN	0	-0.004	-0.011	5.979	-0.529	-0.529	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.004	0.003	7.963	-0.128	-0.128	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.017	-0.008	10.064	0.064	0.064	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.036	0.009	13.861	-0.040	-0.040	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.016	0.005	15.769	0.048	0.048	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.076	-0.056	16.558	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.019	0.022	20.889	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.855	0.925	23.713	0.189	0.189	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.033	-0.004	24.934	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.038	-0.006	26.624	0.002	0.002	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.878	-0.953	25.446	-0.160	-0.160	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.035	-0.011	22.608	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.015	0.019	22.486	0.009	0.009	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.001	0.003	20.654	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.016	0.014	22.680	0.019	0.019	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.830	0.894	17.797	0.101	0.101	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.038	-0.008	22.778	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.007	-0.013	19.917	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.812	-0.888	20.997	0.081	0.081	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.036	0.004	18.657	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.018	0.015	17.392	0.023	0.023	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.815	-0.895	16.094	0.162	0.162	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.767	-0.853	15.074	-0.097	-0.097	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.001	0.003	13.330	-0.016	-0.016	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.848	0.910	11.403	-0.128	-0.128	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.779	0.885	10.365	0.152	0.152	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.083	-0.043	9.466	-0.077	-0.077	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.969	1.006	5.191	-0.227	-0.227	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.012	0.023	7.945	0.125	0.125	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.019	0.004	10.357	0.233	0.233	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.010	-0.011	11.068	0.033	0.033	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.011	0.003	14.766	-0.050	-0.050	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.011	-0.006	16.607	0.013	0.013	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.009	-0.024	20.375	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.014	0.017	22.790	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.037	0.034	26.048	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.017	-0.004	27.804	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.024	0.009	30.503	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.038	0.014	32.446	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.033	-0.003	26.416	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.856	0.933	28.936	-0.097	-0.097	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.007	0.004	25.596	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.027	0.020	28.367	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.029	0.004	30.295	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.006	0.001	28.946	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.062	0.023	22.993	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.010	0.019	24.112	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.006	0.012	24.951	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.041	-0.033	23.470	0.009	0.009	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.013	-0.002	18.728	0.015	0.015	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.072	0.025	20.721	0.036	0.036	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.923	0.967	22.745	-0.100	-0.100	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.021	0.026	18.431	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.048	-0.017	17.845	0.025	0.025	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.024	-0.017	19.678	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.022	-0.013	22.747	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.042	0.030	20.369	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.017	0.023	19.651	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.045	-0.038	22.348	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.000	0.006	25.302	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.720	-0.836	20.493	0.274	0.274	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.025	-0.025	24.684	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.816	-0.888	26.512	0.107	0.107	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.920	-0.949	27.309	0.147	0.147	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.055	0.013	26.105	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.041	-0.021	28.365	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.023	0.003	31.652	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.039	-0.010	30.157	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.090	-0.056	28.695	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.026	-0.002	32.459	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.051	-0.028	32.667	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.034	-0.016	27.765	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.994	0.989	32.297	-0.051	-0.051	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.029	0.002	32.761	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.002	0.011	32.190	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.003	0.020	30.118	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.045	-0.051	24.917	0.005	0.005	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.008	0.027	24.823	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.005	0.009	18.329	0.003	0.003	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.002	0.011	20.131	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.043	0.018	16.339	0.054	0.054	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.013	0.017	14.451	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.037	-0.031	14.731	0.013	0.013	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.037	-0.027	12.507	0.091	0.091	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.025	-0.005	12.594	-0.018	-0.018	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.033	0.018	10.924	-0.033	-0.033	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.913	0.987	9.650	-0.741	-0.741	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.015	-0.004	11.491	-0.020	-0.020	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.025	-0.009	15.145	-0.022	-0.022	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.029	0.004	18.028	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.047	0.004	20.696	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.007	-0.002	23.856	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.033	0.013	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.031	0.014	30.013	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.008	0.018	31.703	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.008	-0.001	34.623	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.091	0.046	36.471	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.045	-0.019	37.387	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.763	0.877	36.280	-0.047	-0.047	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.002	0.008	41.050	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.815	-0.863	36.831	0.043	0.043	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.826	-0.914	40.549	0.011	0.011	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.027	0.000	36.502	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.020	-0.014	37.495	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.020	0.005	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.038	-0.020	31.431	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.878	0.931	32.001	0.015	0.015	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.021	0.012	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.031	0.013	29.909	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.026	-0.013	26.325	0.007	0.007	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.875	-0.920	26.743	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.023	-0.003	25.100	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.032	-0.007	22.414	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.048	-0.022	21.790	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.027	0.011	22.275	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.002	0.002	17.367	0.031	0.031	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.835	-0.900	15.731	-0.098	-0.098	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.017	-0.010	12.947	-0.043	-0.043	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.011	0.027	15.355	0.069	0.069	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.007	0.014	14.744	-0.042	-0.042	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.004	-0.009	17.115	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.003	0.015	20.713	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.001	0.000	23.859	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.023	0.020	25.879	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.012	-0.022	28.762	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.015	0.023	30.011	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.030	0.015	31.702	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.008	-0.002	31.329	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.071	-0.025	30.666	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.027	0.012	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.018	0.000	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.811	-0.909	35.829	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.032	-0.024	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.008	-0.005	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.061	0.033	34.579	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.020	-0.026	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.023	-0.011	28.305	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.820	0.877	30.849	0.035	0.035	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.023	0.016	31.984	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.008	0.009	26.577	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.006	0.005	28.570	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.767	-0.835	29.779	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.111	-0.060	29.352	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.064	-0.023	23.607	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.915	0.967	25.591	0.027	0.027	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.015	0.019	20.041	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.047	-0.013	17.690	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.043	0.016	18.580	0.022	0.022	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.020	-0.008	16.756	-0.027	-0.027	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.024	-0.001	19.446	0.030	0.030	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.006	-0.006	19.895	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.019	-0.014	21.976	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.018	0.011	24.577	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.790	-0.893	26.100	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.869	0.917	28.992	0.045	0.045	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.010	-0.026	30.036	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.007	0.003	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.019	-0.016	25.463	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.762	-0.857	29.851	-0.051	-0.051	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.943	1.011	32.671	0.013	0.013	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.031	0.004	29.462	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.030	0.004	28.882	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.063	-0.038	31.770	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.023	-0.027	35.327	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.011	0.005	31.373	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.910	-0.929	34.137	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	217	HOH	0	-0.066	-0.045	11.824	0.042	0.042	0.000	0.000	0.000	0.000
171	B	221	HOH	0	-0.039	-0.032	38.813	0.002	0.002	0.000	0.000	0.000	0.000
172	B	222	HOH	0	-0.033	-0.028	11.529	-0.023	-0.023	0.000	0.000	0.000	0.000
173	B	229	HOH	0	-0.006	-0.012	33.712	0.001	0.001	0.000	0.000	0.000	0.000
174	B	236	HOH	0	-0.050	-0.051	33.925	0.002	0.002	0.000	0.000	0.000	0.000
175	B	242	HOH	0	-0.040	-0.031	27.851	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	245	HOH	0	-0.036	-0.029	31.264	0.002	0.002	0.000	0.000	0.000	0.000
177	B	247	HOH	0	-0.011	-0.013	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	253	HOH	0	-0.027	-0.036	13.975	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	256	HOH	0	-0.019	-0.021	22.918	0.004	0.004	0.000	0.000	0.000	0.000
180	B	260	HOH	0	-0.010	-0.034	19.443	-0.014	-0.014	0.000	0.000	0.000	0.000
181	B	261	HOH	0	-0.040	-0.029	35.001	0.001	0.001	0.000	0.000	0.000	0.000
182	B	267	HOH	0	0.000	-0.003	22.325	0.003	0.003	0.000	0.000	0.000	0.000
183	B	268	HOH	0	0.023	0.000	29.529	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	269	HOH	0	-0.024	-0.023	28.581	0.001	0.001	0.000	0.000	0.000	0.000
185	B	270	HOH	0	0.016	0.004	24.199	0.006	0.006	0.000	0.000	0.000	0.000
186	B	271	HOH	0	-0.022	-0.009	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	279	HOH	0	-0.068	-0.051	29.071	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	286	HOH	0	-0.029	-0.029	23.047	0.006	0.006	0.000	0.000	0.000	0.000
189	B	289	HOH	0	-0.019	-0.032	12.683	0.031	0.031	0.000	0.000	0.000	0.000
190	B	298	HOH	0	0.036	0.024	33.800	0.002	0.002	0.000	0.000	0.000	0.000
191	B	299	HOH	0	0.022	0.014	28.058	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	302	HOH	0	-0.086	-0.063	37.055	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	305	HOH	0	0.009	-0.013	27.952	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	311	HOH	0	-0.016	-0.011	15.525	0.013	0.013	0.000	0.000	0.000	0.000
195	B	321	HOH	0	-0.041	-0.032	34.002	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	323	HOH	0	0.003	0.004	31.857	0.003	0.003	0.000	0.000	0.000	0.000
197	B	324	HOH	0	-0.019	-0.002	29.508	0.003	0.003	0.000	0.000	0.000	0.000
198	B	327	HOH	0	0.001	-0.014	34.716	0.002	0.002	0.000	0.000	0.000	0.000
199	B	328	HOH	0	-0.001	-0.019	16.045	0.017	0.017	0.000	0.000	0.000	0.000
200	B	333	HOH	0	0.016	0.007	30.266	0.002	0.002	0.000	0.000	0.000	0.000
201	B	337	HOH	0	0.023	0.017	31.300	0.000	0.000	0.000	0.000	0.000	0.000
202	B	341	HOH	0	0.006	-0.005	30.706	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	343	HOH	0	0.015	0.006	28.492	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	356	HOH	0	-0.015	-0.027	28.638	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	369	HOH	0	-0.030	-0.020	29.063	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )