FMO DATABASE

FMODB ID: 6639Z

Calculation Name: 5RUR-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-fluoro-1,3-benzothiazol-2-amine

ligand 3-letter code: FBB

PDB ID: 5RUR

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	203
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1776827.695669
FMO2-HF: Nuclear repulsion	1710673.55476
FMO2-HF: Total energy	-66154.140909
FMO2-MP2: Total energy	-66347.128978

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.
-1.932	0.78	0.001	-1.241	-1.473	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 : 0.004

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	0.041	0.016	3.522	-0.856	1.856	0.001	-1.241	-1.473	0.006
4	B	4	ASN	0	-0.004	-0.010	5.952	-0.632	-0.632	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.003	0.001	8.035	-0.150	-0.150	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.014	-0.004	10.076	0.066	0.066	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.027	0.003	13.911	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.018	0.009	15.829	0.049	0.049	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.081	-0.061	16.582	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.014	0.020	20.944	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.856	0.922	22.967	0.190	0.190	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.045	-0.010	24.942	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.040	-0.004	26.450	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.871	-0.942	25.339	-0.158	-0.158	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.048	-0.023	22.356	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.016	0.019	22.194	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.003	0.006	20.597	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.012	0.009	22.697	0.021	0.021	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.845	0.905	17.822	0.076	0.076	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.046	-0.013	22.811	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.006	-0.014	19.907	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.814	-0.890	20.966	0.102	0.102	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.037	0.003	18.656	0.004	0.004	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.025	0.022	17.417	0.028	0.028	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.818	-0.898	16.125	0.200	0.200	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.776	-0.859	15.102	-0.054	-0.054	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.002	0.000	13.345	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.838	0.906	11.407	-0.148	-0.148	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.777	0.885	10.381	0.120	0.120	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.072	-0.033	9.579	-0.064	-0.064	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.974	1.007	5.114	-0.455	-0.455	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.016	0.026	7.944	0.164	0.164	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.019	0.003	10.118	0.241	0.241	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.017	-0.012	10.831	0.024	0.024	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.011	0.004	14.537	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.009	-0.004	16.595	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.001	-0.031	20.358	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.012	0.018	22.793	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.030	0.031	26.060	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.022	-0.002	27.820	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.038	0.011	30.508	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.038	0.015	32.429	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.037	-0.007	26.378	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.865	0.942	28.931	-0.103	-0.103	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.002	0.000	25.591	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.029	0.022	28.368	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.024	0.002	30.365	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.008	0.003	28.945	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.058	0.024	22.997	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.018	0.024	24.129	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.011	0.007	24.952	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.035	-0.028	23.493	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.011	-0.003	18.739	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.063	0.019	20.725	0.037	0.037	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.931	0.973	22.747	-0.112	-0.112	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.014	0.023	18.452	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.042	-0.015	17.824	0.026	0.026	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.023	-0.017	19.658	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.018	-0.009	22.748	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.038	0.027	20.363	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.017	0.022	19.681	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.043	-0.034	22.346	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.009	0.001	25.289	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.718	-0.837	20.475	0.286	0.286	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.017	-0.020	24.661	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.823	-0.892	26.493	0.112	0.112	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.914	-0.946	27.302	0.150	0.150	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.052	0.013	25.991	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.036	-0.020	28.243	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.033	-0.003	31.580	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.036	-0.007	30.069	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.090	-0.056	28.580	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.021	0.004	32.332	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.059	-0.033	32.544	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.025	-0.013	27.607	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.997	0.993	32.137	-0.053	-0.053	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.028	0.004	32.582	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.000	0.008	31.967	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.001	0.019	29.909	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.044	-0.050	24.721	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.016	0.023	24.643	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.016	0.015	18.192	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.003	0.009	19.945	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.035	0.015	16.322	0.059	0.059	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.022	0.023	14.440	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.042	-0.034	14.762	0.018	0.018	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.039	-0.030	12.515	0.094	0.094	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.026	-0.006	12.621	-0.011	-0.011	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.035	0.020	10.901	-0.021	-0.021	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.918	0.991	9.472	-0.754	-0.754	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.016	-0.006	11.351	-0.031	-0.031	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.032	-0.014	14.978	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.026	0.005	18.032	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.051	0.008	20.518	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.003	-0.006	23.673	-0.008	-0.008	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.029	0.010	26.259	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.020	0.008	29.953	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.014	0.006	31.674	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.000	0.001	34.609	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.088	0.043	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.041	-0.017	37.416	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.758	0.872	36.433	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.005	0.012	41.062	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.830	-0.879	36.867	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.817	-0.913	40.567	0.014	0.014	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.035	0.002	36.477	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.034	-0.019	37.313	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.020	0.004	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.034	-0.019	31.358	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.875	0.930	31.758	0.013	0.013	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.028	0.017	31.328	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.027	0.008	29.662	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.024	-0.013	26.229	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.877	-0.919	26.502	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.018	-0.002	24.885	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.030	-0.008	22.167	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.043	-0.020	21.556	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.035	0.007	22.056	-0.011	-0.011	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.001	0.001	17.136	0.031	0.031	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.840	-0.903	15.475	-0.112	-0.112	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.015	-0.013	12.654	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.012	0.026	15.109	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.002	0.015	14.752	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.001	-0.012	17.113	0.033	0.033	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.001	0.016	20.722	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.013	0.006	23.871	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.021	0.020	25.823	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.007	-0.027	28.762	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.021	0.029	30.005	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.034	0.013	31.726	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.003	-0.004	31.387	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.066	-0.025	30.781	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.030	0.015	34.560	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.024	-0.003	34.773	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.811	-0.911	35.827	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.026	-0.020	32.294	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.014	-0.002	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.054	0.032	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.025	-0.030	30.680	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.021	-0.010	28.352	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.855	0.901	30.742	0.030	0.030	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.022	0.016	31.753	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.013	0.007	26.387	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.007	0.004	28.319	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.765	-0.833	29.522	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.110	-0.061	29.080	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.054	-0.016	23.346	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.920	0.968	25.334	0.027	0.027	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.016	0.020	19.794	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.030	-0.009	17.489	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.036	0.015	18.306	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.019	-0.008	16.458	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.021	-0.001	19.458	0.032	0.032	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.000	-0.001	19.899	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.021	-0.013	21.987	0.012	0.012	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.020	0.008	24.584	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.790	-0.891	26.122	0.002	0.002	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.869	0.916	29.033	0.035	0.035	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.016	-0.028	30.069	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	0.000	0.007	30.556	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.019	-0.018	25.501	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.761	-0.858	29.872	-0.043	-0.043	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.949	1.013	32.722	0.007	0.007	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.039	0.001	29.468	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.034	0.004	28.928	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.067	-0.040	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.023	-0.029	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.014	0.001	31.260	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.910	-0.930	34.140	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	209	HOH	0	-0.006	-0.011	33.733	0.001	0.001	0.000	0.000	0.000	0.000
171	B	221	HOH	0	-0.066	-0.044	11.858	0.039	0.039	0.000	0.000	0.000	0.000
172	B	224	HOH	0	-0.037	-0.031	38.833	0.001	0.001	0.000	0.000	0.000	0.000
173	B	229	HOH	0	-0.043	-0.034	27.660	0.000	0.000	0.000	0.000	0.000	0.000
174	B	233	HOH	0	-0.034	-0.029	11.389	-0.026	-0.026	0.000	0.000	0.000	0.000
175	B	246	HOH	0	-0.020	-0.021	22.720	0.004	0.004	0.000	0.000	0.000	0.000
176	B	253	HOH	0	-0.036	-0.029	31.027	0.002	0.002	0.000	0.000	0.000	0.000
177	B	254	HOH	0	-0.023	-0.033	13.619	0.003	0.003	0.000	0.000	0.000	0.000
178	B	260	HOH	0	0.016	0.003	24.020	0.006	0.006	0.000	0.000	0.000	0.000
179	B	261	HOH	0	-0.010	-0.034	19.436	-0.014	-0.014	0.000	0.000	0.000	0.000
180	B	262	HOH	0	-0.010	-0.012	28.464	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	264	HOH	0	-0.041	-0.029	34.784	0.001	0.001	0.000	0.000	0.000	0.000
182	B	271	HOH	0	-0.030	-0.029	23.057	0.006	0.006	0.000	0.000	0.000	0.000
183	B	275	HOH	0	0.025	0.001	29.563	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	277	HOH	0	-0.085	-0.062	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	278	HOH	0	-0.067	-0.049	29.118	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	279	HOH	0	-0.021	-0.007	27.396	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	286	HOH	0	0.001	-0.003	22.129	0.003	0.003	0.000	0.000	0.000	0.000
188	B	290	HOH	0	-0.024	-0.022	28.313	0.001	0.001	0.000	0.000	0.000	0.000
189	B	295	HOH	0	-0.019	-0.030	12.428	0.032	0.032	0.000	0.000	0.000	0.000
190	B	298	HOH	0	0.020	0.013	28.057	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	299	HOH	0	0.007	-0.016	27.949	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	309	HOH	0	-0.017	-0.010	15.288	0.015	0.015	0.000	0.000	0.000	0.000
193	B	315	HOH	0	-0.040	-0.031	34.092	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	318	HOH	0	-0.020	-0.003	29.581	0.003	0.003	0.000	0.000	0.000	0.000
195	B	325	HOH	0	0.002	0.003	31.596	0.003	0.003	0.000	0.000	0.000	0.000
196	B	328	HOH	0	-0.027	-0.029	34.808	0.002	0.002	0.000	0.000	0.000	0.000
197	B	335	HOH	0	0.001	-0.018	15.736	0.020	0.020	0.000	0.000	0.000	0.000
198	B	343	HOH	0	0.017	0.008	30.005	0.002	0.002	0.000	0.000	0.000	0.000
199	B	347	HOH	0	0.028	0.018	31.849	0.001	0.001	0.000	0.000	0.000	0.000
200	B	349	HOH	0	0.006	-0.005	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	350	HOH	0	0.015	0.005	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	359	HOH	0	-0.017	-0.028	28.656	0.000	0.000	0.000	0.000	0.000	0.000
203	B	371	HOH	0	-0.029	-0.020	28.825	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 )