FMO DATABASE

FMODB ID: R51R8

Calculation Name: 5RTZ-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-fluoro-4-hydroxybenzoic acid

ligand 3-letter code: FHB

PDB ID: 5RTZ

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	-1780742.265875
FMO2-HF: Nuclear repulsion	1714436.057019
FMO2-HF: Total energy	-66306.208856
FMO2-MP2: Total energy	-66499.589819

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.
-1.696	0.866	-0.008	-1.165	-1.389	0.005

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 : 0.004

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	3.683	-0.752	1.810	-0.008	-1.165	-1.389	0.005
4	B	4	ASN	0	0.000	-0.007	5.959	-0.565	-0.565	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.013	0.011	8.096	-0.156	-0.156	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.022	-0.010	10.095	0.082	0.082	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.031	0.006	13.891	-0.047	-0.047	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.016	0.004	15.836	0.049	0.049	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.078	-0.057	16.579	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.016	0.020	20.940	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.857	0.923	22.967	0.190	0.190	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.044	-0.008	24.971	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.037	-0.005	26.591	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.871	-0.946	25.471	-0.158	-0.158	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.045	-0.019	22.497	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.018	0.020	22.337	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.002	0.003	20.645	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.014	0.010	22.715	0.020	0.020	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.841	0.902	17.854	0.091	0.091	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.043	-0.012	22.807	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.003	-0.015	19.940	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.813	-0.890	20.969	0.090	0.090	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.037	0.006	18.675	0.002	0.002	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.017	0.016	17.410	0.026	0.026	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.811	-0.894	16.128	0.175	0.175	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.780	-0.859	15.087	-0.080	-0.080	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.003	0.004	13.346	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.838	0.904	11.385	-0.133	-0.133	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.781	0.887	10.375	0.140	0.140	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.076	-0.036	9.533	-0.077	-0.077	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.966	1.003	5.086	-0.349	-0.349	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.018	0.024	7.948	0.151	0.151	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.019	0.005	10.247	0.237	0.237	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.017	-0.013	10.965	0.028	0.028	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.005	0.005	14.674	-0.050	-0.050	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.013	-0.006	16.601	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.002	-0.029	20.385	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.008	0.021	22.805	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.027	0.029	26.087	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.021	-0.003	27.842	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.035	0.010	30.530	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.040	0.017	32.498	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.037	-0.008	26.447	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.862	0.939	28.973	-0.101	-0.101	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.003	-0.001	25.639	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.030	0.024	28.388	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.021	0.001	30.363	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.012	0.003	28.982	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.058	0.024	23.016	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.017	0.022	24.149	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.009	0.009	24.976	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.038	-0.030	23.484	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.014	0.000	18.759	0.015	0.015	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.063	0.019	20.741	0.036	0.036	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.930	0.972	22.748	-0.105	-0.105	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.017	0.024	18.451	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.042	-0.015	17.844	0.025	0.025	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.022	-0.015	19.661	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.020	-0.012	22.747	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.056	0.043	20.396	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.039	0.040	19.684	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.043	-0.038	22.375	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.008	0.004	25.340	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.727	-0.844	20.526	0.281	0.281	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.023	-0.019	24.723	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.822	-0.894	26.547	0.110	0.110	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.908	-0.941	27.380	0.149	0.149	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.043	0.006	26.129	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.032	-0.016	28.396	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.029	-0.002	31.696	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.037	-0.007	30.202	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.089	-0.055	28.716	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.020	0.003	32.470	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.056	-0.032	32.671	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.013	27.752	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.998	0.992	32.282	-0.053	-0.053	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.029	0.004	32.709	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.001	0.009	32.122	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	0.020	30.052	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.048	-0.053	24.849	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.012	0.025	24.773	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.017	0.016	18.302	0.003	0.003	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.007	0.007	20.081	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.039	0.017	16.350	0.056	0.056	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.021	0.023	14.443	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.044	-0.034	14.764	0.014	0.014	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.039	-0.032	12.523	0.093	0.093	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.028	-0.008	12.608	-0.015	-0.015	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.033	0.020	10.900	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.919	0.987	9.590	-0.760	-0.760	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.014	-0.005	11.454	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.029	-0.014	15.095	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.022	0.008	18.045	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.048	0.004	20.643	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.005	-0.001	23.801	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.030	0.010	26.387	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.019	0.007	30.033	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.016	0.002	31.713	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.005	0.005	34.641	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.085	0.041	36.509	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.042	-0.018	37.417	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.764	0.878	36.532	-0.050	-0.050	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.003	0.010	41.127	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.832	-0.880	36.901	0.046	0.046	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.819	-0.914	40.587	0.013	0.013	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.033	0.001	36.526	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.031	-0.018	37.465	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.024	0.006	35.800	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.032	-0.017	31.442	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.890	0.932	31.908	0.014	0.014	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.024	0.012	31.487	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.030	0.011	29.800	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.024	-0.014	26.357	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.835	-0.869	26.653	0.004	0.004	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.027	-0.005	25.004	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.032	-0.008	22.324	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.036	-0.014	21.691	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.037	0.007	22.187	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.000	0.000	17.269	0.032	0.032	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.838	-0.903	15.650	-0.096	-0.096	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.016	-0.011	12.825	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.009	0.026	15.248	0.071	0.071	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.008	0.013	14.764	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.004	-0.010	17.118	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.001	0.016	20.729	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.012	0.006	23.877	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.021	0.019	25.857	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.007	-0.028	28.777	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.020	0.029	29.993	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.034	0.013	31.745	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.002	-0.006	31.366	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.065	-0.021	30.809	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.029	0.012	34.557	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.025	-0.003	34.775	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.807	-0.909	35.877	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.032	-0.023	32.313	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.012	-0.002	32.700	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.057	0.033	34.623	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.027	-0.032	30.707	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.019	-0.009	28.363	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.859	0.904	30.877	0.032	0.032	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.017	0.012	31.901	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.011	0.011	26.527	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.010	0.003	28.457	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.753	-0.827	29.662	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.115	-0.060	29.311	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.048	-0.012	23.497	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.909	0.963	25.492	0.023	0.023	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.016	0.021	19.941	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.035	-0.010	17.647	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.045	0.017	18.455	0.023	0.023	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.022	-0.009	16.608	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.018	-0.002	19.457	0.031	0.031	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.004	0.001	19.914	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.025	-0.017	21.999	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.017	0.009	24.603	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.786	-0.887	26.149	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.866	0.914	29.058	0.042	0.042	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.013	-0.027	30.100	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.005	0.005	30.557	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.022	-0.020	25.498	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.756	-0.855	29.903	-0.048	-0.048	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.947	1.012	32.725	0.011	0.011	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.034	0.005	29.479	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.031	0.002	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.068	-0.039	31.824	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.019	-0.027	35.395	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.020	-0.002	31.390	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.907	-0.929	34.191	-0.054	-0.054	0.000	0.000	0.000	0.000
170	B	209	HOH	0	-0.061	-0.037	11.890	0.039	0.039	0.000	0.000	0.000	0.000
171	B	215	HOH	0	-0.016	-0.026	32.028	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	217	HOH	0	-0.006	-0.011	33.746	0.001	0.001	0.000	0.000	0.000	0.000
173	B	226	HOH	0	-0.039	-0.031	38.838	0.001	0.001	0.000	0.000	0.000	0.000
174	B	234	HOH	0	-0.043	-0.034	27.659	0.000	0.000	0.000	0.000	0.000	0.000
175	B	241	HOH	0	-0.034	-0.029	11.380	-0.025	-0.025	0.000	0.000	0.000	0.000
176	B	243	HOH	0	-0.019	-0.021	22.836	0.004	0.004	0.000	0.000	0.000	0.000
177	B	246	HOH	0	-0.010	-0.013	28.491	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	247	HOH	0	-0.031	-0.025	31.243	0.002	0.002	0.000	0.000	0.000	0.000
179	B	249	HOH	0	-0.026	-0.035	13.791	0.002	0.002	0.000	0.000	0.000	0.000
180	B	252	HOH	0	-0.042	-0.030	34.927	0.001	0.001	0.000	0.000	0.000	0.000
181	B	255	HOH	0	-0.011	-0.034	19.465	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	257	HOH	0	0.016	0.004	24.126	0.006	0.006	0.000	0.000	0.000	0.000
183	B	262	HOH	0	-0.030	-0.029	23.075	0.006	0.006	0.000	0.000	0.000	0.000
184	B	263	HOH	0	-0.066	-0.050	29.134	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	268	HOH	0	0.024	0.001	29.567	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	269	HOH	0	-0.022	-0.008	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	270	HOH	0	-0.033	-0.030	22.919	0.002	0.002	0.000	0.000	0.000	0.000
188	B	280	HOH	0	0.000	-0.003	22.237	0.003	0.003	0.000	0.000	0.000	0.000
189	B	284	HOH	0	0.019	0.013	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	285	HOH	0	-0.024	-0.024	28.472	0.001	0.001	0.000	0.000	0.000	0.000
191	B	292	HOH	0	-0.085	-0.062	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	293	HOH	0	-0.019	-0.030	12.569	0.031	0.031	0.000	0.000	0.000	0.000
193	B	294	HOH	0	-0.015	-0.009	15.428	0.014	0.014	0.000	0.000	0.000	0.000
194	B	304	HOH	0	-0.041	-0.031	34.101	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	305	HOH	0	0.005	-0.015	27.976	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	315	HOH	0	-0.021	-0.003	29.576	0.003	0.003	0.000	0.000	0.000	0.000
197	B	320	HOH	0	-0.006	-0.008	32.209	0.001	0.001	0.000	0.000	0.000	0.000
198	B	324	HOH	0	0.001	-0.018	15.962	0.018	0.018	0.000	0.000	0.000	0.000
199	B	329	HOH	0	-0.029	-0.031	34.911	0.002	0.002	0.000	0.000	0.000	0.000
200	B	335	HOH	0	-0.026	-0.019	30.209	0.001	0.001	0.000	0.000	0.000	0.000
201	B	338	HOH	0	0.028	0.018	31.835	0.001	0.001	0.000	0.000	0.000	0.000
202	B	340	HOH	0	0.015	0.004	28.461	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	344	HOH	0	0.005	-0.005	30.691	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	349	HOH	0	-0.016	-0.028	28.661	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	360	HOH	0	-0.027	-0.018	29.085	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 )