FMO DATABASE

FMODB ID: ZY23N

Calculation Name: 5RVE-B-Xray89

Preferred Name:

Target Type:

Ligand Name: {[(2s)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid

ligand 3-letter code: W8A

PDB ID: 5RVE

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	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1786321.836094
FMO2-HF: Nuclear repulsion	1719939.66299
FMO2-HF: Total energy	-66382.173104
FMO2-MP2: Total energy	-66575.750655

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.
-2.297	0.492	0.008	-1.292	-1.505	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 : 0.003 / q_NPA : 0.005

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	0.033	0.009	3.444	-0.762	2.027	0.008	-1.292	-1.505	0.006
4	B	4	ASN	0	-0.005	-0.011	5.839	-0.674	-0.674	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.013	0.019	8.146	-0.279	-0.279	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.009	-0.013	10.095	0.136	0.136	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.021	0.003	13.890	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.027	0.007	15.771	0.052	0.052	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.077	-0.057	16.655	0.028	0.028	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.025	0.026	20.884	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.843	0.918	22.864	0.203	0.203	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.035	-0.003	24.864	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.031	-0.010	26.339	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.871	-0.948	25.247	-0.171	-0.171	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.048	-0.020	22.273	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.021	0.024	22.109	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.001	0.002	20.465	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.014	0.010	22.694	0.022	0.022	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.838	0.898	17.860	0.051	0.051	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.040	-0.007	22.865	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.014	-0.012	20.015	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.771	-0.864	20.960	0.124	0.124	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.032	0.002	18.790	0.009	0.009	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.001	0.002	17.489	0.034	0.034	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.946	-0.973	16.200	0.142	0.142	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.776	-0.863	15.089	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.001	0.002	13.445	0.004	0.004	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.915	0.964	11.493	-0.219	-0.219	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.786	0.892	10.437	0.098	0.098	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.068	-0.030	9.584	-0.035	-0.035	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.957	0.997	5.160	-0.763	-0.763	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.022	0.030	8.055	0.165	0.165	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.016	0.004	10.077	0.251	0.251	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.015	-0.015	10.784	0.028	0.028	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.010	0.004	14.475	-0.045	-0.045	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.012	-0.006	16.706	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.004	-0.027	20.400	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.010	0.019	22.920	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.030	0.031	26.183	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.023	-0.002	27.941	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.024	0.009	30.572	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.037	0.015	32.427	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.037	-0.007	26.462	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.869	0.943	29.068	-0.105	-0.105	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.007	-0.005	25.730	-0.018	-0.018	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.034	0.023	28.475	0.004	0.004	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.019	0.001	30.419	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.011	0.003	29.060	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.067	0.029	23.115	0.009	0.009	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.016	0.020	24.238	0.017	0.017	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.012	0.007	25.063	0.016	0.016	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.035	-0.027	23.553	0.011	0.011	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.015	0.000	18.857	0.019	0.019	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.068	0.021	20.817	0.040	0.040	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.925	0.969	22.836	-0.123	-0.123	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.000	0.018	18.525	0.009	0.009	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.045	-0.019	17.918	0.029	0.029	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.018	-0.012	19.746	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.018	-0.011	22.813	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.040	0.031	20.496	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.015	0.022	19.789	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.042	-0.036	22.482	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.009	0.000	25.432	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.712	-0.832	20.585	0.288	0.288	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.019	-0.021	24.833	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.823	-0.892	26.655	0.114	0.114	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.914	-0.947	27.491	0.148	0.148	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.044	0.008	26.026	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.028	-0.013	28.327	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.026	0.001	31.625	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.040	-0.008	30.137	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.088	-0.056	28.626	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.023	0.001	32.378	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.055	-0.031	32.561	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.012	27.603	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.998	0.991	32.139	-0.048	-0.048	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.025	0.000	32.538	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.003	0.010	31.952	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	0.023	29.886	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.044	-0.051	24.683	0.007	0.007	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.016	0.022	24.634	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.017	0.016	18.181	0.006	0.006	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.004	0.008	19.934	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.041	0.018	16.466	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.015	0.018	14.559	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.026	-0.023	14.864	0.028	0.028	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.061	-0.041	12.618	0.096	0.096	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.028	-0.012	12.704	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.042	0.026	11.053	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.920	0.992	9.450	-0.738	-0.738	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.013	-0.005	11.315	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.029	-0.014	14.958	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.022	0.010	17.998	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.043	0.001	20.464	-0.033	-0.033	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.010	0.001	23.607	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.030	0.011	26.198	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.031	0.017	29.891	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.002	0.012	31.602	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.013	0.012	34.732	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.080	0.036	36.579	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.043	-0.018	37.499	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.766	0.881	36.370	-0.054	-0.054	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.005	0.010	41.183	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.826	-0.866	36.832	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.814	-0.913	40.474	0.012	0.012	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.030	0.000	36.432	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.032	-0.017	37.249	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.022	0.006	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.036	-0.019	31.300	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.877	0.931	31.683	0.020	0.020	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.023	0.013	31.262	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.035	0.012	29.606	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.020	-0.016	26.128	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.878	-0.919	26.428	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.028	-0.009	24.837	0.003	0.003	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.031	-0.008	22.109	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.038	-0.016	21.493	-0.016	-0.016	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.034	0.009	22.027	-0.014	-0.014	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.003	0.001	17.088	0.025	0.025	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.838	-0.903	15.424	-0.168	-0.168	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.016	-0.012	12.622	-0.038	-0.038	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.008	0.027	15.042	0.073	0.073	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.006	0.014	14.853	-0.043	-0.043	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.006	-0.008	17.174	0.033	0.033	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.003	0.012	20.830	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.010	0.005	23.979	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.021	0.022	25.766	0.008	0.008	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.009	-0.027	28.796	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.006	0.021	30.054	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.033	0.011	31.809	0.008	0.008	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.007	-0.010	31.428	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.080	-0.028	30.808	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.026	0.011	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.015	0.001	34.831	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.810	-0.912	35.963	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.048	-0.025	32.348	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.015	-0.001	32.771	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.058	0.033	34.588	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.025	-0.031	30.679	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.015	-0.005	28.331	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.856	0.900	30.638	0.034	0.034	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.020	0.015	31.677	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.016	0.003	26.281	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.008	0.005	28.207	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.758	-0.830	29.419	-0.047	-0.047	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.113	-0.064	29.030	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.056	-0.015	23.273	0.001	0.001	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.920	0.968	25.273	0.040	0.040	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.024	0.013	19.732	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.031	-0.005	17.425	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.036	0.012	18.260	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.023	-0.009	16.402	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.024	0.000	19.427	0.034	0.034	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.001	0.000	20.011	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.026	-0.018	22.090	0.011	0.011	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.023	0.014	24.685	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.793	-0.894	26.218	0.009	0.009	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.871	0.917	29.041	0.028	0.028	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.013	-0.027	30.128	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.008	0.005	30.639	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.016	-0.017	25.539	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.760	-0.856	29.933	-0.039	-0.039	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.946	1.011	32.762	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.037	0.004	29.546	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.035	0.005	28.982	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.064	-0.035	31.855	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.017	-0.030	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.017	0.000	31.143	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.876	-0.898	34.139	-0.055	-0.055	0.000	0.000	0.000	0.000
170	B	216	HOH	0	-0.067	-0.048	11.911	0.039	0.039	0.000	0.000	0.000	0.000
171	B	220	HOH	0	-0.025	-0.027	12.375	-0.035	-0.035	0.000	0.000	0.000	0.000
172	B	225	HOH	0	-0.006	-0.012	33.806	0.001	0.001	0.000	0.000	0.000	0.000
173	B	226	HOH	0	-0.039	-0.031	38.873	0.001	0.001	0.000	0.000	0.000	0.000
174	B	232	HOH	0	-0.061	-0.051	37.955	0.000	0.000	0.000	0.000	0.000	0.000
175	B	234	HOH	0	-0.042	-0.033	27.720	0.000	0.000	0.000	0.000	0.000	0.000
176	B	242	HOH	0	-0.019	-0.021	22.701	0.005	0.005	0.000	0.000	0.000	0.000
177	B	248	HOH	0	-0.011	-0.012	28.509	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	251	HOH	0	-0.011	-0.035	19.578	-0.014	-0.014	0.000	0.000	0.000	0.000
179	B	254	HOH	0	-0.025	-0.035	13.605	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	257	HOH	0	-0.036	-0.029	30.997	0.002	0.002	0.000	0.000	0.000	0.000
181	B	262	HOH	0	-0.041	-0.030	34.751	0.001	0.001	0.000	0.000	0.000	0.000
182	B	263	HOH	0	-0.049	-0.050	33.945	0.003	0.003	0.000	0.000	0.000	0.000
183	B	264	HOH	0	0.016	0.004	23.986	0.006	0.006	0.000	0.000	0.000	0.000
184	B	268	HOH	0	-0.022	-0.009	27.293	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	271	HOH	0	-0.068	-0.051	29.183	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	277	HOH	0	-0.031	-0.030	23.157	0.006	0.006	0.000	0.000	0.000	0.000
187	B	278	HOH	0	0.023	0.000	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	284	HOH	0	0.001	-0.003	22.093	0.003	0.003	0.000	0.000	0.000	0.000
189	B	291	HOH	0	-0.022	-0.022	28.238	0.001	0.001	0.000	0.000	0.000	0.000
190	B	293	HOH	0	-0.018	-0.030	12.355	0.036	0.036	0.000	0.000	0.000	0.000
191	B	300	HOH	0	0.022	0.014	28.172	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	303	HOH	0	-0.066	-0.048	37.096	0.000	0.000	0.000	0.000	0.000	0.000
193	B	306	HOH	0	0.008	-0.014	28.082	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	311	HOH	0	-0.040	-0.031	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	314	HOH	0	-0.016	-0.010	15.262	0.015	0.015	0.000	0.000	0.000	0.000
196	B	320	HOH	0	-0.020	-0.003	29.611	0.003	0.003	0.000	0.000	0.000	0.000
197	B	323	HOH	0	0.002	0.003	31.521	0.003	0.003	0.000	0.000	0.000	0.000
198	B	329	HOH	0	0.000	-0.018	15.668	0.022	0.022	0.000	0.000	0.000	0.000
199	B	331	HOH	0	0.003	-0.014	34.742	0.002	0.002	0.000	0.000	0.000	0.000
200	B	336	HOH	0	0.028	0.018	31.900	0.001	0.001	0.000	0.000	0.000	0.000
201	B	340	HOH	0	0.017	0.008	29.931	0.002	0.002	0.000	0.000	0.000	0.000
202	B	345	HOH	0	0.014	0.004	28.311	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	346	HOH	0	0.005	-0.005	30.532	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	352	HOH	0	0.040	0.021	34.093	0.001	0.001	0.000	0.000	0.000	0.000
205	B	353	HOH	0	-0.014	-0.026	28.751	0.000	0.000	0.000	0.000	0.000	0.000
206	B	362	HOH	0	-0.030	-0.020	28.799	-0.001	-0.001	0.000	0.000	0.000	0.000

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