FMO DATABASE

FMODB ID: M3MGZ

Calculation Name: 5RTY-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-hydroxybenzamide

ligand 3-letter code: HBD

PDB ID: 5RTY

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	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1798413.607158
FMO2-HF: Nuclear repulsion	1731727.255349
FMO2-HF: Total energy	-66686.351809
FMO2-MP2: Total energy	-66880.710505

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.
-1.777	0.841	-0.001	-1.205	-1.412	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 : 0.008 / q_NPA : 0.006

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	0.037	0.013	3.593	-0.805	1.813	-0.001	-1.205	-1.412	0.006
4	B	4	ASN	0	-0.005	-0.010	5.898	-0.568	-0.568	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.015	0.017	8.223	-0.236	-0.236	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.009	-0.010	10.170	0.112	0.112	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.016	-0.002	13.911	-0.045	-0.045	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.018	0.006	15.905	0.048	0.048	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.078	-0.060	16.587	0.031	0.031	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.014	0.019	21.013	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.854	0.922	23.006	0.190	0.190	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.043	-0.009	24.994	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.035	-0.006	26.537	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.868	-0.940	25.415	-0.157	-0.157	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.047	-0.023	22.444	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.022	0.023	22.272	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.005	0.001	20.607	-0.023	-0.023	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.014	0.011	22.666	0.020	0.020	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.846	0.906	17.913	0.099	0.099	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.048	-0.015	22.785	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.006	-0.013	19.923	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.808	-0.885	20.961	0.086	0.086	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.031	0.003	18.609	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.009	0.013	17.382	0.025	0.025	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.809	-0.892	16.093	0.165	0.165	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.775	-0.858	15.085	-0.090	-0.090	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.003	0.004	13.301	-0.013	-0.013	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.838	0.905	11.364	-0.127	-0.127	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.775	0.885	10.366	0.148	0.148	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.065	-0.030	9.599	-0.078	-0.078	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.950	0.993	5.167	-0.349	-0.349	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.021	0.029	7.876	0.152	0.152	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.017	0.003	10.157	0.244	0.244	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.009	-0.009	10.878	0.029	0.029	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.012	0.002	14.585	-0.051	-0.051	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.015	-0.005	16.535	0.011	0.011	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.002	-0.032	20.309	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.005	0.020	22.734	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.032	0.035	26.002	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.022	-0.003	27.757	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.032	0.011	30.457	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.039	0.015	32.378	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.033	-0.005	26.336	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.858	0.937	28.871	-0.101	-0.101	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.005	0.002	25.546	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.025	0.022	28.321	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.029	0.002	30.358	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.006	0.001	28.899	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.062	0.027	22.930	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.016	0.022	24.087	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.006	0.012	24.899	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.028	-0.021	23.430	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.034	0.013	18.685	0.015	0.015	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.065	0.020	20.687	0.036	0.036	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.925	0.971	22.712	-0.101	-0.101	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.022	0.025	18.423	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.041	-0.013	17.782	0.025	0.025	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.025	-0.019	19.612	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.016	-0.008	22.726	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.052	0.039	20.334	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.038	0.036	19.625	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.037	-0.030	22.312	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.011	0.018	25.259	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.697	-0.822	20.403	0.282	0.282	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.001	-0.005	24.624	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.808	-0.884	26.433	0.110	0.110	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.880	-0.915	27.259	0.158	0.158	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.057	0.018	26.001	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.048	-0.024	28.267	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.033	-0.001	31.578	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.034	-0.006	30.080	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.087	-0.056	28.588	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.018	0.007	32.370	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.057	-0.033	32.577	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.023	-0.012	27.632	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.998	0.993	32.164	-0.055	-0.055	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.028	0.003	32.605	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.003	0.010	32.010	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.006	0.013	29.943	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.045	-0.050	24.755	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.015	0.022	24.670	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.016	0.015	18.188	0.003	0.003	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.001	0.010	19.963	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.042	0.020	16.267	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.014	0.020	14.402	-0.055	-0.055	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.038	-0.033	14.732	0.012	0.012	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.038	-0.030	12.509	0.093	0.093	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.028	-0.006	12.616	-0.018	-0.018	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.033	0.018	10.857	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.916	0.988	9.521	-0.763	-0.763	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.019	-0.003	11.393	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.037	-0.017	15.017	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.027	0.007	17.970	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.052	0.004	20.557	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.003	-0.003	23.715	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.032	0.009	26.301	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.025	0.011	29.950	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.019	0.002	31.626	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.001	0.003	34.507	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.082	0.041	36.388	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.040	-0.017	37.336	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.763	0.875	36.360	-0.050	-0.050	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.004	0.009	41.002	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.830	-0.877	36.800	0.046	0.046	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.816	-0.912	40.499	0.013	0.013	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.038	0.002	36.389	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.032	-0.017	37.357	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.020	0.003	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.033	-0.018	31.336	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.891	0.934	31.813	0.013	0.013	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.026	0.014	31.374	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.029	0.009	29.704	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.029	-0.010	26.278	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.836	-0.871	26.564	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.035	-0.011	24.906	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.035	-0.005	22.227	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.034	-0.014	21.612	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.047	0.001	22.086	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.009	0.006	17.200	0.033	0.033	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.839	-0.902	15.501	-0.087	-0.087	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.016	-0.013	12.717	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.005	0.028	15.158	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.010	0.010	14.694	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.005	-0.009	17.054	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.026	0.001	20.662	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.018	0.005	23.818	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.015	0.016	25.780	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.003	-0.028	28.709	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.022	0.029	29.935	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.036	0.016	31.685	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.003	-0.006	31.308	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.067	-0.023	30.736	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.027	0.013	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.021	-0.002	34.703	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.813	-0.912	35.785	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.028	-0.022	32.271	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.012	-0.002	32.649	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.059	0.033	34.560	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.030	-0.032	30.633	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.019	-0.009	28.289	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.825	0.881	30.815	0.033	0.033	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.021	0.014	31.830	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.015	0.008	26.470	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.005	0.006	28.392	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.761	-0.833	29.598	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.112	-0.059	29.215	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.049	-0.013	23.406	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.908	0.963	25.421	0.021	0.021	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.020	0.019	19.859	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.031	-0.010	17.573	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.040	0.018	18.382	0.023	0.023	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.021	-0.010	16.539	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.026	0.001	19.415	0.030	0.030	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.014	0.008	19.867	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.016	-0.005	21.955	0.014	0.014	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.030	0.017	24.583	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.794	-0.892	26.108	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.870	0.916	29.026	0.045	0.045	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.012	-0.025	30.059	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.002	0.005	30.481	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.018	-0.019	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.766	-0.857	29.863	-0.050	-0.050	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.951	1.015	32.709	0.012	0.012	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.039	0.000	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.039	0.008	28.916	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.074	-0.046	31.784	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.017	-0.024	35.370	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.008	0.008	31.283	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.911	-0.932	34.251	-0.055	-0.055	0.000	0.000	0.000	0.000
170	B	214	HOH	0	-0.006	-0.012	33.690	0.001	0.001	0.000	0.000	0.000	0.000
171	B	218	HOH	0	-0.037	-0.031	38.784	0.001	0.001	0.000	0.000	0.000	0.000
172	B	219	HOH	0	-0.012	-0.023	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	222	HOH	0	-0.064	-0.042	11.825	0.041	0.041	0.000	0.000	0.000	0.000
174	B	224	HOH	0	-0.042	-0.033	27.589	0.001	0.001	0.000	0.000	0.000	0.000
175	B	225	HOH	0	-0.036	-0.030	11.286	-0.022	-0.022	0.000	0.000	0.000	0.000
176	B	240	HOH	0	-0.026	-0.035	13.697	0.003	0.003	0.000	0.000	0.000	0.000
177	B	244	HOH	0	-0.011	-0.035	19.402	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	249	HOH	0	-0.032	-0.025	31.141	0.002	0.002	0.000	0.000	0.000	0.000
179	B	250	HOH	0	-0.032	-0.028	22.586	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	251	HOH	0	-0.019	-0.021	22.664	0.004	0.004	0.000	0.000	0.000	0.000
181	B	253	HOH	0	-0.041	-0.030	34.782	0.001	0.001	0.000	0.000	0.000	0.000
182	B	254	HOH	0	-0.010	-0.013	28.411	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	257	HOH	0	-0.068	-0.051	29.039	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	259	HOH	0	-0.080	-0.064	25.321	0.005	0.005	0.000	0.000	0.000	0.000
185	B	261	HOH	0	0.024	0.000	29.517	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	264	HOH	0	0.016	0.004	24.023	0.006	0.006	0.000	0.000	0.000	0.000
187	B	271	HOH	0	0.001	-0.003	22.141	0.003	0.003	0.000	0.000	0.000	0.000
188	B	273	HOH	0	-0.021	-0.008	27.481	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	274	HOH	0	-0.032	-0.029	22.806	0.000	0.000	0.000	0.000	0.000	0.000
190	B	275	HOH	0	-0.030	-0.031	23.046	0.006	0.006	0.000	0.000	0.000	0.000
191	B	279	HOH	0	-0.025	-0.023	28.389	0.001	0.001	0.000	0.000	0.000	0.000
192	B	284	HOH	0	-0.017	-0.029	12.484	0.031	0.031	0.000	0.000	0.000	0.000
193	B	289	HOH	0	-0.085	-0.063	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	291	HOH	0	0.021	0.014	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	298	HOH	0	-0.017	-0.011	15.329	0.015	0.015	0.000	0.000	0.000	0.000
196	B	299	HOH	0	0.006	-0.016	27.908	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	300	HOH	0	-0.036	-0.031	28.647	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	306	HOH	0	-0.041	-0.032	33.992	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	313	HOH	0	-0.019	-0.002	29.524	0.003	0.003	0.000	0.000	0.000	0.000
200	B	315	HOH	0	-0.006	-0.012	25.158	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	319	HOH	0	0.035	0.024	33.757	0.002	0.002	0.000	0.000	0.000	0.000
202	B	323	HOH	0	-0.030	-0.031	34.744	0.002	0.002	0.000	0.000	0.000	0.000
203	B	324	HOH	0	-0.009	-0.009	32.022	0.001	0.001	0.000	0.000	0.000	0.000
204	B	328	HOH	0	-0.024	-0.020	30.138	0.001	0.001	0.000	0.000	0.000	0.000
205	B	330	HOH	0	-0.001	-0.018	15.754	0.018	0.018	0.000	0.000	0.000	0.000
206	B	338	HOH	0	0.028	0.018	31.892	0.001	0.001	0.000	0.000	0.000	0.000
207	B	339	HOH	0	0.016	0.006	28.341	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	343	HOH	0	0.006	-0.005	30.562	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	347	HOH	0	-0.017	-0.028	28.572	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	358	HOH	0	-0.027	-0.018	28.995	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 )