FMO DATABASE

FMODB ID: ZYYYN

Calculation Name: 5RTZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-fluoro-4-hydroxybenzoic acid

ligand 3-letter code: FHB

PDB ID: 5RTZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

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	204
LigandCharge	FHB=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1781295.464351
FMO2-HF: Nuclear repulsion	1715439.879892
FMO2-HF: Total energy	-65855.584459
FMO2-MP2: Total energy	-66048.520417

3D Structure

Snapshot

Ligand structure

FHB

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.
-177.726	-186.382	70.048	-30.486	-30.906	-0.181

Interactive mode: IFIE and PIEDA for fragment #204(A:201:FHB )

Summations of interaction energy for fragment #204(A:201:FHB )

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.
-177.726	-186.382	70.048	-30.486	-30.906	0.181

Interaction energy analysis for fragmet #204(A:201:FHB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.820 / q_NPA : -0.858

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].
1	A	3	VAL	0	0.009	-0.008	24.110	0.059	0.059	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.011	-0.015	18.819	0.255	0.255	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.027	0.005	18.080	-0.228	-0.228	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.040	0.006	12.278	0.324	0.324	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.023	0.007	15.506	-0.532	-0.532	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.008	-0.007	15.076	1.052	1.052	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.052	-0.035	10.773	1.193	1.193	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.004	0.010	15.027	-1.352	-1.352	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.808	0.894	15.936	-13.165	-13.165	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.060	-0.023	13.553	-0.209	-0.209	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.023	0.000	17.957	-0.589	-0.589	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.871	-0.911	20.306	12.726	12.726	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.006	-0.007	18.472	-0.436	-0.436	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.007	0.016	13.710	0.934	0.934	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.036	0.024	14.573	-1.165	-1.165	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.029	0.017	9.611	2.165	2.165	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.844	0.905	10.141	-23.171	-23.171	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.043	-0.017	8.049	0.877	0.877	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.003	-0.015	7.026	-3.152	-3.152	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.806	-0.912	2.450	20.034	23.785	1.434	-2.405	-2.780	-0.033
21	A	23	ILE	0	0.032	0.008	2.374	-4.065	-2.907	0.767	-0.439	-1.486	0.002
22	A	24	VAL	0	0.001	0.006	3.706	-1.821	-1.527	0.002	-0.052	-0.243	0.000
23	A	25	GLU	-1	-0.809	-0.892	5.721	18.245	18.245	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.773	-0.846	7.290	19.273	19.273	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.011	-0.014	8.283	-1.483	-1.483	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.822	0.902	8.940	-20.548	-20.548	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.817	0.906	11.729	-19.542	-19.542	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.045	-0.029	13.018	-0.876	-0.876	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.870	0.959	13.860	-16.525	-16.525	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.009	0.021	12.330	-0.742	-0.742	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.026	-0.008	15.630	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.018	-0.016	14.048	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.013	0.013	8.909	0.517	0.517	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.003	-0.005	9.461	-1.034	-1.034	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.006	-0.019	8.224	6.921	6.921	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.026	0.009	5.814	-2.128	-2.128	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.036	0.026	7.788	0.962	0.962	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.003	-0.022	10.897	-1.586	-1.586	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.042	0.020	13.033	-0.464	-0.464	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.003	-0.001	16.355	-0.883	-0.883	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.004	0.010	14.699	-0.371	-0.371	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.971	1.002	14.451	-18.215	-18.215	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.038	0.022	10.432	4.181	4.181	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.042	0.029	9.969	-0.271	-0.271	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.017	0.005	6.148	-1.396	-1.396	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.014	0.016	2.672	-1.764	-0.383	0.886	-1.029	-1.237	0.008
47	A	49	VAL	0	0.019	0.008	2.684	-9.919	-6.887	3.897	-1.524	-5.405	0.019
48	A	50	ALA	0	0.040	0.034	4.378	-8.470	-8.078	0.020	-0.041	-0.372	0.001
49	A	51	GLY	0	-0.003	0.006	6.496	-4.243	-4.243	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.000	0.008	2.976	-6.294	-5.036	0.486	-0.615	-1.129	0.005
51	A	53	LEU	0	0.023	-0.007	4.915	-4.685	-4.529	-0.001	-0.009	-0.146	0.000
52	A	54	ASN	0	0.045	-0.004	7.393	-3.781	-3.781	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.960	0.992	7.599	-24.423	-24.423	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.038	-0.009	7.611	-1.946	-1.946	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.053	-0.015	9.542	-1.565	-1.565	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.041	-0.028	12.382	-0.936	-0.936	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.002	-0.001	13.277	0.032	0.032	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.034	0.028	14.830	-0.372	-0.372	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.008	0.013	10.975	0.400	0.400	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.042	-0.025	14.350	1.445	1.445	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.020	0.020	16.075	-0.492	-0.492	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.726	-0.840	17.956	15.759	15.759	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.003	-0.011	16.707	0.077	0.077	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.858	-0.918	19.054	15.762	15.762	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.832	-0.867	21.134	11.735	11.735	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.038	0.009	20.972	-0.383	-0.383	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.039	-0.026	19.318	-0.372	-0.372	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.029	-0.001	23.094	-0.422	-0.422	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.045	-0.010	26.348	-0.656	-0.656	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.091	-0.054	24.424	-0.724	-0.724	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.013	0.022	24.927	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.062	-0.037	20.833	0.508	0.508	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.005	0.001	16.257	-0.502	-0.502	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.976	0.981	19.877	-13.455	-13.455	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.034	0.008	15.333	0.814	0.814	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.010	0.018	15.843	-1.013	-1.013	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.026	-0.006	17.158	-0.490	-0.490	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.017	-0.042	16.188	1.311	1.311	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.044	0.005	17.221	-0.899	-0.899	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.011	0.009	17.362	1.263	1.263	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.002	0.009	17.311	-0.853	-0.853	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.025	0.009	18.071	0.334	0.334	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.010	0.009	14.607	1.126	1.126	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.028	-0.031	14.339	0.237	0.237	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.028	-0.027	12.905	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.009	-0.014	9.011	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.009	-0.005	12.729	0.405	0.405	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.842	0.941	14.877	-13.531	-13.531	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.031	0.013	17.160	-1.092	-1.092	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.012	-0.002	12.526	1.657	1.657	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.032	0.006	13.605	-1.065	-1.065	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.052	0.003	12.775	4.155	4.155	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.012	0.001	11.794	-2.158	-2.158	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.037	0.009	11.319	2.996	2.996	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.059	0.036	10.999	-1.881	-1.881	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.014	0.002	11.974	0.313	0.313	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.016	-0.007	10.930	2.327	2.327	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.066	0.028	11.911	-2.252	-2.252	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.053	-0.023	10.470	-3.362	-3.362	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.808	0.904	13.561	-23.580	-23.580	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.003	0.005	16.453	-1.092	-1.092	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.792	-0.846	14.986	20.805	20.805	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.821	-0.915	17.113	16.339	16.339	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.052	0.014	13.633	0.826	0.826	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.000	0.000	16.697	0.954	0.954	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.041	-0.024	17.097	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.023	-0.015	11.383	0.653	0.653	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.872	0.931	15.145	-15.041	-15.041	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.025	0.006	17.801	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.031	0.013	13.649	-0.137	-0.137	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.023	-0.003	9.941	0.856	0.856	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.862	-0.920	15.095	14.668	14.668	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.057	-0.020	16.160	-1.535	-1.535	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.044	-0.002	10.257	-0.226	-0.226	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.029	-0.007	16.550	-0.668	-0.668	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.038	0.005	19.853	-1.216	-1.216	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.043	-0.029	17.978	-0.425	-0.425	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.874	-0.932	19.474	12.951	12.951	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.003	-0.013	16.512	0.133	0.133	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.033	0.026	13.328	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.019	0.011	8.391	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.017	-0.009	8.467	-0.289	-0.289	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.011	0.019	3.725	-0.300	0.323	0.016	-0.202	-0.437	0.001
124	A	126	LEU	0	0.013	0.003	4.650	-7.473	-7.458	-0.001	-0.013	-0.002	0.000
125	A	127	LEU	0	-0.009	0.004	5.792	7.861	7.861	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.027	-0.019	7.807	-2.333	-2.333	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.014	0.008	4.851	-3.823	-3.800	-0.001	-0.009	-0.013	0.000
128	A	130	GLY	0	0.059	0.039	3.374	5.233	6.078	0.032	-0.404	-0.473	0.003
129	A	131	ILE	0	-0.023	-0.029	4.286	-11.725	-11.444	0.000	-0.085	-0.196	0.000
130	A	132	PHE	0	-0.051	-0.013	6.013	-7.279	-7.279	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.019	0.018	7.852	-4.395	-4.395	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.002	0.001	9.213	-3.374	-3.374	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.802	-0.902	9.572	27.786	27.786	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.009	-0.018	7.648	-0.242	-0.242	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.016	0.008	9.609	-0.325	-0.325	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.041	0.023	12.866	-1.297	-1.297	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.005	-0.019	9.322	-1.458	-1.458	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.017	-0.006	10.870	-0.529	-0.529	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.847	0.919	12.101	-18.029	-18.029	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.015	0.014	14.430	-1.114	-1.114	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.032	0.001	11.553	-1.531	-1.531	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.019	0.016	14.237	-1.164	-1.164	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.813	-0.897	16.881	14.963	14.963	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.119	-0.065	17.070	-1.285	-1.285	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.055	-0.017	14.507	-0.731	-0.731	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.936	0.976	17.917	-14.310	-14.310	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.039	0.003	18.689	-0.396	-0.396	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.023	-0.002	18.298	0.549	0.549	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.022	0.007	11.878	0.404	0.404	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.021	0.023	12.359	-0.757	-0.757	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.021	-0.006	8.335	1.686	1.686	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.012	-0.007	5.475	-2.649	-2.649	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.002	-0.006	4.543	11.422	11.832	-0.001	-0.020	-0.389	0.000
154	A	156	PHE	0	0.017	0.003	2.605	-12.794	-8.441	4.802	-2.253	-6.902	0.008
155	A	157	ASP	-1	-0.814	-0.913	4.579	25.177	25.364	0.001	-0.054	-0.135	0.000
156	A	158	LYS	1	0.871	0.922	7.637	-20.798	-20.798	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.034	-0.023	10.875	-0.986	-0.986	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.007	-0.002	6.165	-1.066	-1.066	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.017	-0.007	9.209	-1.521	-1.521	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.772	-0.861	10.305	18.902	18.902	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.948	0.990	12.768	-24.701	-24.701	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.040	-0.013	8.280	-0.825	-0.825	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.010	0.009	12.822	-1.120	-1.120	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.051	-0.036	15.329	-1.397	-1.397	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.106	-0.072	15.582	-0.783	-0.783	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.008	-0.001	15.616	0.077	0.077	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.888	-0.929	17.813	14.180	14.180	0.000	0.000	0.000	0.000
168	A	303	HOH	0	-0.065	-0.051	27.304	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	317	HOH	0	-0.009	-0.012	9.137	-0.996	-0.996	0.000	0.000	0.000	0.000
170	A	337	HOH	0	-0.052	-0.038	12.082	-0.346	-0.346	0.000	0.000	0.000	0.000
171	A	339	HOH	0	-0.075	-0.061	22.555	0.074	0.074	0.000	0.000	0.000	0.000
172	A	345	HOH	0	-0.006	-0.018	1.661	-24.659	-33.992	19.151	-6.420	-3.398	0.053
173	A	347	HOH	0	-0.055	-0.044	20.708	-0.243	-0.243	0.000	0.000	0.000	0.000
174	A	349	HOH	0	-0.026	-0.006	11.045	-0.681	-0.681	0.000	0.000	0.000	0.000
175	A	350	HOH	0	-0.021	-0.022	24.196	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	355	HOH	0	0.009	-0.004	6.870	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	358	HOH	0	-0.011	-0.014	9.592	1.376	1.376	0.000	0.000	0.000	0.000
178	A	362	HOH	0	-0.013	-0.034	15.701	0.561	0.561	0.000	0.000	0.000	0.000
179	A	366	HOH	0	-0.037	-0.022	8.964	-0.756	-0.756	0.000	0.000	0.000	0.000
180	A	374	HOH	0	0.016	0.003	19.343	-0.117	-0.117	0.000	0.000	0.000	0.000
181	A	378	HOH	0	-0.035	-0.024	7.600	1.702	1.702	0.000	0.000	0.000	0.000
182	A	379	HOH	0	-0.058	-0.039	24.166	-0.182	-0.182	0.000	0.000	0.000	0.000
183	A	384	HOH	0	-0.027	-0.035	12.698	0.186	0.186	0.000	0.000	0.000	0.000
184	A	385	HOH	0	-0.029	-0.017	19.291	0.108	0.108	0.000	0.000	0.000	0.000
185	A	394	HOH	0	-0.008	-0.016	18.327	-0.350	-0.350	0.000	0.000	0.000	0.000
186	A	397	HOH	0	-0.041	-0.033	1.686	-16.169	-23.307	13.602	-4.282	-2.182	0.049
187	A	402	HOH	0	-0.019	-0.026	14.938	-0.339	-0.339	0.000	0.000	0.000	0.000
188	A	404	HOH	0	-0.005	-0.014	3.619	-4.901	-4.416	0.006	-0.316	-0.174	0.002
189	A	405	HOH	0	-0.023	-0.040	24.436	0.152	0.152	0.000	0.000	0.000	0.000
190	A	407	HOH	0	-0.016	-0.010	9.004	0.021	0.021	0.000	0.000	0.000	0.000
191	A	409	HOH	0	-0.022	-0.020	20.037	-0.317	-0.317	0.000	0.000	0.000	0.000
192	A	410	HOH	0	-0.006	-0.011	5.337	-1.906	-1.906	0.000	0.000	0.000	0.000
193	A	412	HOH	0	0.003	-0.002	20.207	0.196	0.196	0.000	0.000	0.000	0.000
194	A	417	HOH	0	0.000	0.002	22.280	0.201	0.201	0.000	0.000	0.000	0.000
195	A	420	HOH	0	0.011	-0.014	11.928	0.533	0.533	0.000	0.000	0.000	0.000
196	A	423	HOH	0	-0.060	-0.056	14.487	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	424	HOH	0	-0.019	-0.019	14.747	-0.287	-0.287	0.000	0.000	0.000	0.000
198	A	425	HOH	0	0.029	0.012	20.026	0.091	0.091	0.000	0.000	0.000	0.000
199	A	436	HOH	0	0.032	0.018	23.404	0.200	0.200	0.000	0.000	0.000	0.000
200	A	438	HOH	0	0.013	-0.015	1.565	-24.038	-36.574	24.868	-9.218	-3.114	0.055
201	A	458	HOH	0	0.019	0.011	21.645	-0.107	-0.107	0.000	0.000	0.000	0.000
202	A	466	HOH	0	-0.021	-0.021	3.106	-7.791	-6.084	0.082	-1.096	-0.693	0.008
203	A	487	HOH	0	-0.036	-0.029	10.724	-0.059	-0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #204(A:201:FHB )