FMO DATABASE

FMODB ID: 8222Y

Calculation Name: 5RUR-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: FBB

PDB ID: 5RUR

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	207
LigandCharge	FBB=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1795052.569295
FMO2-HF: Nuclear repulsion	1728686.16522
FMO2-HF: Total energy	-66366.404074
FMO2-MP2: Total energy	-66559.815843

3D Structure

Snapshot

Ligand structure

FBB

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.
-78.593	-69.870	40.725	-17.407	-32.044	0.133

Interactive mode: IFIE and PIEDA for fragment #207(A:201:FBB )

Summations of interaction energy for fragment #207(A:201:FBB )

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.
-78.593	-69.87	40.725	-17.407	-32.044	-0.133

Interaction energy analysis for fragmet #207(A:201:FBB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.939

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	0.012	-0.006	24.314	0.003	0.003	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.011	-0.015	19.536	-0.460	-0.460	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.030	0.004	17.493	0.224	0.224	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.046	0.001	12.655	-1.004	-1.004	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.027	0.010	15.683	0.875	0.875	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.013	-0.006	15.426	-1.460	-1.460	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.061	-0.041	11.403	-1.121	-1.121	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.005	0.014	15.625	1.046	1.046	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.808	0.898	16.798	12.179	12.179	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.062	-0.025	15.112	0.214	0.214	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.025	-0.001	19.327	0.458	0.458	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.864	-0.908	21.625	-11.552	-11.552	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.007	-0.006	19.600	0.206	0.206	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.006	0.015	15.075	-0.819	-0.819	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.041	0.029	15.492	0.672	0.672	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.020	0.007	10.949	-1.382	-1.382	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.834	0.902	10.770	25.829	25.829	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.055	-0.028	8.432	-0.537	-0.537	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.018	-0.003	7.562	1.220	1.220	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.780	-0.880	1.934	-135.465	-141.702	26.370	-9.935	-10.199	-0.122
21	A	23	ILE	0	0.039	-0.002	2.764	1.541	2.077	2.496	-0.740	-2.292	-0.004
22	A	24	VAL	0	0.025	0.020	2.425	5.780	7.617	1.566	-0.941	-2.463	-0.005
23	A	25	GLU	-1	-0.836	-0.902	4.079	-34.592	-34.410	0.000	-0.045	-0.137	0.000
24	A	26	GLU	-1	-0.772	-0.851	6.108	-20.641	-20.641	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.018	-0.016	7.413	3.916	3.916	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.836	0.907	6.434	40.336	40.336	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.829	0.915	9.934	27.026	27.026	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.041	-0.028	11.870	1.630	1.630	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.876	0.963	12.648	21.539	21.539	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.003	0.017	12.242	1.337	1.337	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.032	-0.004	15.294	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.016	-0.013	14.416	0.179	0.179	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.007	0.011	8.759	-0.640	-0.640	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.004	-0.001	9.917	0.982	0.982	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.006	-0.026	8.353	-5.483	-5.483	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.012	0.015	6.890	2.214	2.214	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.043	0.040	8.721	-0.990	-0.990	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.000	-0.017	11.920	1.706	1.706	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.044	0.021	14.315	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.010	0.006	17.528	0.441	0.441	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.002	0.012	15.360	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.985	1.007	15.777	16.248	16.248	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.021	0.014	10.922	-2.249	-2.249	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.046	0.035	11.389	-1.086	-1.086	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.040	0.006	7.366	-0.805	-0.805	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.007	0.005	3.792	1.102	1.465	0.017	-0.117	-0.263	0.001
47	A	49	VAL	0	0.004	-0.016	2.188	-8.514	-6.981	2.328	-0.757	-3.103	-0.001
48	A	50	ALA	0	0.024	0.028	4.382	-1.951	-1.675	0.010	-0.023	-0.264	0.000
49	A	51	GLY	0	-0.013	0.004	7.677	1.101	1.101	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.015	-0.007	2.735	-0.418	0.473	1.799	-0.659	-2.031	0.002
51	A	53	LEU	0	0.012	-0.006	4.872	0.899	1.178	-0.001	-0.018	-0.260	0.000
52	A	54	ASN	0	0.067	0.011	6.575	3.817	3.817	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.961	0.991	6.871	36.659	36.659	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.035	-0.008	5.831	2.465	2.465	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.043	-0.009	7.911	2.925	2.925	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.036	-0.024	11.038	1.728	1.728	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.003	0.001	12.315	0.543	0.543	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.042	0.032	14.136	1.040	1.040	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.002	0.010	10.624	0.106	0.106	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.062	-0.033	14.415	-0.690	-0.690	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.034	0.029	16.002	0.851	0.851	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.724	-0.839	17.382	-16.444	-16.444	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.004	-0.008	16.412	0.372	0.372	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.814	-0.895	18.834	-15.556	-15.556	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.816	-0.857	21.460	-11.727	-11.727	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.040	0.009	21.083	0.522	0.522	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.042	-0.027	20.069	0.521	0.521	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.025	0.001	23.566	0.497	0.497	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.038	-0.008	26.464	0.630	0.630	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.090	-0.053	24.881	0.727	0.727	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.014	0.023	25.893	0.232	0.232	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.062	-0.037	22.087	-0.473	-0.473	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.010	-0.003	17.205	0.433	0.433	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.982	0.984	21.152	11.206	11.206	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.034	0.008	16.888	-0.599	-0.599	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.009	0.015	17.353	0.640	0.640	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.026	-0.005	18.658	0.247	0.247	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.017	-0.042	17.052	-0.843	-0.843	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.041	0.007	17.474	0.578	0.578	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.013	0.009	17.422	-1.097	-1.097	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.006	0.011	17.065	0.712	0.712	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.030	0.012	17.628	-0.499	-0.499	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.008	0.008	13.973	-1.071	-1.071	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.032	-0.033	13.131	-1.688	-1.688	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.023	-0.025	10.871	0.567	0.567	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.020	-0.020	7.685	-0.917	-0.917	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.006	-0.004	11.174	-0.581	-0.581	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.856	0.948	13.991	14.270	14.270	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.035	0.016	16.856	1.020	1.020	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.019	-0.008	12.412	-1.970	-1.970	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.030	0.008	13.841	1.173	1.173	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.051	0.003	12.884	-2.476	-2.476	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.014	0.002	12.489	1.563	1.563	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.039	0.008	12.487	-1.465	-1.465	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.056	0.033	12.508	1.042	1.042	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.004	0.007	13.536	-0.356	-0.356	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.031	-0.015	12.266	-0.712	-0.712	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.070	0.028	13.346	0.873	0.873	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.053	-0.026	11.376	1.492	1.492	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.813	0.907	14.925	17.024	17.024	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.003	0.010	17.732	0.562	0.562	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.787	-0.842	16.501	-15.011	-15.011	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.812	-0.911	18.601	-11.851	-11.851	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.046	0.011	15.048	-0.455	-0.455	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.005	0.004	18.155	-0.494	-0.494	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.042	-0.026	18.652	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.027	-0.020	12.784	-0.464	-0.464	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.890	0.937	16.609	11.547	11.547	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.030	0.010	19.238	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.024	0.010	15.098	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.020	-0.006	11.650	-0.833	-0.833	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.809	-0.861	16.635	-11.671	-11.671	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.066	-0.024	17.113	0.605	0.605	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.036	-0.008	11.428	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.015	0.001	17.465	0.086	0.086	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.031	0.011	20.636	0.696	0.696	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.044	-0.030	18.386	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.871	-0.931	20.007	-12.172	-12.172	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.011	-0.008	17.075	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.038	0.023	13.736	-0.345	-0.345	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.012	0.018	8.819	0.026	0.026	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.023	-0.007	8.884	-0.453	-0.453	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.048	-0.005	4.478	-1.389	-1.273	-0.001	-0.011	-0.104	0.000
124	A	126	LEU	0	0.055	0.023	6.335	2.366	2.366	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.004	0.016	7.243	-1.526	-1.526	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.036	-0.011	9.353	0.969	0.969	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.004	0.024	6.044	0.706	0.706	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.030	0.022	4.304	-1.509	-1.322	-0.001	-0.020	-0.166	0.000
129	A	131	ILE	0	0.010	-0.014	5.092	1.603	1.603	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.061	-0.017	7.377	1.630	1.630	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.026	0.019	9.075	1.450	1.450	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.007	0.009	10.577	1.171	1.171	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.795	-0.900	10.630	-17.344	-17.344	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.019	-0.021	8.374	0.140	0.140	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.030	0.013	10.452	-0.138	-0.138	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.038	0.024	13.895	0.477	0.477	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.014	-0.026	10.704	0.370	0.370	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.019	-0.007	12.486	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.856	0.925	13.768	13.084	13.084	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.014	0.014	15.963	0.468	0.468	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.033	0.001	13.203	0.478	0.478	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.013	0.014	16.108	0.388	0.388	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.800	-0.895	18.735	-11.727	-11.727	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.123	-0.066	18.880	0.791	0.791	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.049	-0.012	15.938	0.310	0.310	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.918	0.964	19.389	11.641	11.641	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.035	0.005	19.477	0.247	0.247	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.016	0.000	19.007	-0.248	-0.248	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.013	0.001	12.850	-0.633	-0.633	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.026	0.026	12.968	0.706	0.706	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.022	-0.005	9.564	-1.887	-1.887	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.008	-0.006	6.155	0.501	0.501	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.002	0.012	5.420	-2.703	-2.703	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.001	-0.017	2.873	-10.404	-3.914	4.730	-2.367	-8.853	-0.014
155	A	157	ASP	-1	-0.841	-0.914	4.942	-28.214	-28.008	0.000	-0.027	-0.179	0.000
156	A	158	LYS	1	0.880	0.917	7.214	22.221	22.221	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.001	-0.003	10.859	2.003	2.003	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.005	-0.010	6.584	1.400	1.400	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.013	-0.005	9.908	1.363	1.363	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.769	-0.860	11.145	-17.840	-17.840	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.954	1.002	13.211	17.777	17.777	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.035	-0.011	9.469	0.725	0.725	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.003	0.005	13.923	0.746	0.746	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.065	-0.047	16.568	0.873	0.873	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.073	-0.058	16.540	0.627	0.627	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.020	-0.010	17.206	0.137	0.137	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.882	-0.926	19.211	-11.658	-11.658	0.000	0.000	0.000	0.000
168	A	302	HOH	0	-0.064	-0.050	26.917	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	319	HOH	0	-0.007	-0.020	24.304	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	323	HOH	0	-0.029	-0.009	12.440	0.185	0.185	0.000	0.000	0.000	0.000
171	A	326	HOH	0	-0.075	-0.062	22.173	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	337	HOH	0	-0.013	-0.015	4.315	-0.415	-0.378	0.000	-0.003	-0.034	0.000
173	A	338	HOH	0	-0.048	-0.036	13.272	0.430	0.430	0.000	0.000	0.000	0.000
174	A	342	HOH	0	-0.038	-0.035	22.154	0.107	0.107	0.000	0.000	0.000	0.000
175	A	343	HOH	0	0.007	-0.005	8.403	0.175	0.175	0.000	0.000	0.000	0.000
176	A	347	HOH	0	-0.021	-0.023	24.503	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	353	HOH	0	-0.014	-0.035	15.316	-0.415	-0.415	0.000	0.000	0.000	0.000
178	A	356	HOH	0	-0.028	-0.022	8.408	-0.574	-0.574	0.000	0.000	0.000	0.000
179	A	360	HOH	0	-0.024	-0.009	10.329	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	362	HOH	0	-0.012	-0.015	11.052	-0.229	-0.229	0.000	0.000	0.000	0.000
181	A	364	HOH	0	0.016	0.003	19.750	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	365	HOH	0	-0.057	-0.038	25.381	0.166	0.166	0.000	0.000	0.000	0.000
183	A	366	HOH	0	-0.064	-0.048	10.183	0.210	0.210	0.000	0.000	0.000	0.000
184	A	370	HOH	0	-0.028	-0.018	20.896	-0.085	-0.085	0.000	0.000	0.000	0.000
185	A	371	HOH	0	-0.030	-0.037	14.214	-0.244	-0.244	0.000	0.000	0.000	0.000
186	A	379	HOH	0	-0.032	-0.031	4.583	1.380	1.415	0.000	-0.004	-0.031	0.000
187	A	384	HOH	0	-0.007	-0.016	18.772	0.304	0.304	0.000	0.000	0.000	0.000
188	A	387	HOH	0	-0.020	-0.027	15.403	0.115	0.115	0.000	0.000	0.000	0.000
189	A	390	HOH	0	-0.047	-0.037	9.200	1.105	1.105	0.000	0.000	0.000	0.000
190	A	393	HOH	0	-0.020	-0.021	21.684	0.213	0.213	0.000	0.000	0.000	0.000
191	A	395	HOH	0	0.024	0.013	13.746	-0.752	-0.752	0.000	0.000	0.000	0.000
192	A	398	HOH	0	0.026	0.016	7.277	-1.371	-1.371	0.000	0.000	0.000	0.000
193	A	400	HOH	0	-0.002	-0.010	5.345	-0.274	-0.274	0.000	0.000	0.000	0.000
194	A	402	HOH	0	0.004	-0.002	20.540	-0.185	-0.185	0.000	0.000	0.000	0.000
195	A	408	HOH	0	-0.029	-0.019	24.162	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	410	HOH	0	-0.024	-0.040	25.321	-0.146	-0.146	0.000	0.000	0.000	0.000
197	A	413	HOH	0	-0.061	-0.059	15.935	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	417	HOH	0	0.013	-0.010	12.609	0.017	0.017	0.000	0.000	0.000	0.000
199	A	418	HOH	0	-0.019	-0.019	16.119	0.112	0.112	0.000	0.000	0.000	0.000
200	A	421	HOH	0	0.030	0.013	21.063	0.006	0.006	0.000	0.000	0.000	0.000
201	A	427	HOH	0	0.034	0.019	24.897	-0.167	-0.167	0.000	0.000	0.000	0.000
202	A	449	HOH	0	-0.034	-0.035	4.950	-1.835	-1.789	0.000	-0.001	-0.045	0.000
203	A	453	HOH	0	-0.036	-0.028	19.025	-0.303	-0.303	0.000	0.000	0.000	0.000
204	A	456	HOH	0	-0.001	-0.003	23.359	0.109	0.109	0.000	0.000	0.000	0.000
205	A	463	HOH	0	0.033	0.023	2.231	-1.057	0.889	1.412	-1.739	-1.620	0.010
206	A	487	HOH	0	0.011	0.006	10.562	-0.764	-0.764	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #207(A:201:FBB )