FMO DATABASE

FMODB ID: 43N7N

Calculation Name: 5RUI-B-Xray89

Preferred Name:

Target Type:

Ligand Name: isoquinolin-1(2h)-one

ligand 3-letter code: 4YS

PDB ID: 5RUI

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	-1777934.734913
FMO2-HF: Nuclear repulsion	1711780.58303
FMO2-HF: Total energy	-66154.151883
FMO2-MP2: Total energy	-66347.160574

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.
-1.963	0.647	-0.005	-1.178	-1.427	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 : 0.004

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	0.034	0.012	3.604	-0.728	1.882	-0.005	-1.178	-1.427	0.006
4	B	4	ASN	0	-0.001	-0.010	5.987	-0.614	-0.614	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.022	0.021	8.130	-0.254	-0.254	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.016	-0.014	10.104	0.125	0.125	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.018	-0.001	13.891	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.023	0.009	15.786	0.050	0.050	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.082	-0.060	16.579	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.019	0.023	20.889	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.852	0.920	22.921	0.194	0.194	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.044	-0.008	24.904	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.038	-0.005	26.483	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.867	-0.942	25.371	-0.162	-0.162	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.047	-0.022	22.403	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.020	0.023	22.235	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.001	0.003	20.615	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.009	0.009	22.686	0.021	0.021	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.842	0.901	17.797	0.077	0.077	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.043	-0.011	22.795	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.007	-0.013	19.910	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.816	-0.891	20.962	0.102	0.102	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.039	0.005	18.678	0.004	0.004	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.020	0.019	17.398	0.028	0.028	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.818	-0.898	16.101	0.202	0.202	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.772	-0.855	15.079	-0.057	-0.057	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.000	0.000	13.349	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.843	0.909	11.389	-0.149	-0.149	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.775	0.885	10.353	0.125	0.125	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.073	-0.032	9.515	-0.062	-0.062	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.956	0.995	5.122	-0.553	-0.553	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.021	0.029	7.947	0.153	0.153	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.011	0.002	10.174	0.242	0.242	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.012	-0.011	10.891	0.029	0.029	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.007	0.006	14.584	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.014	-0.007	16.611	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.008	-0.026	20.387	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.011	0.019	22.799	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.029	0.031	26.055	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.021	-0.002	27.816	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.024	0.007	30.525	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.031	0.012	32.468	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.031	-0.003	26.428	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.865	0.940	28.953	-0.104	-0.104	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.001	-0.003	25.616	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.032	0.023	28.362	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.023	0.003	30.322	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.007	0.000	28.937	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.064	0.027	22.985	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.015	0.020	24.120	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.012	0.007	24.950	0.015	0.015	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.038	-0.031	23.468	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.014	0.000	18.740	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.060	0.017	20.721	0.038	0.038	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.929	0.971	22.737	-0.113	-0.113	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.015	0.023	18.434	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.038	-0.012	17.830	0.026	0.026	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.025	-0.017	19.647	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.020	-0.011	22.729	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.041	0.030	20.390	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.019	0.023	19.661	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.047	-0.038	22.356	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.008	0.001	25.300	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.715	-0.834	20.516	0.286	0.286	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.021	-0.021	24.698	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.820	-0.894	26.534	0.113	0.113	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.915	-0.945	27.354	0.150	0.150	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.049	0.010	26.040	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.036	-0.017	28.302	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.026	0.001	31.631	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.042	-0.010	30.131	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.091	-0.057	28.626	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.019	0.005	32.381	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.055	-0.033	32.584	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.029	-0.014	27.641	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.997	0.992	32.178	-0.052	-0.052	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.026	0.001	32.606	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.000	0.009	32.043	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	0.022	29.953	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.048	-0.052	24.769	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.014	0.024	24.686	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.015	0.014	18.227	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.003	0.010	19.982	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.033	0.013	16.352	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.008	0.015	14.458	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.043	-0.034	14.753	0.017	0.017	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.053	-0.038	12.528	0.087	0.087	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.030	-0.010	12.616	-0.011	-0.011	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.026	0.015	10.927	-0.025	-0.025	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.904	0.976	9.504	-0.732	-0.732	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.010	-0.007	11.374	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.025	-0.011	15.014	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.034	0.002	18.039	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.052	0.007	20.561	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.008	-0.001	23.704	-0.008	-0.008	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.029	0.012	26.284	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.028	0.015	29.978	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.000	0.014	31.700	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.007	0.008	34.634	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.086	0.041	36.469	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.045	-0.020	37.389	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.764	0.878	36.305	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.006	0.012	41.056	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.824	-0.867	36.843	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.815	-0.914	40.548	0.013	0.013	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.030	0.001	36.509	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.030	-0.017	37.346	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.021	0.004	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.035	-0.019	31.392	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.878	0.931	31.790	0.015	0.015	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.025	0.014	31.365	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.028	0.010	29.712	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.020	-0.016	26.253	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.877	-0.919	26.550	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.021	-0.004	24.919	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.027	-0.010	22.216	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.036	-0.016	21.598	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.037	0.006	22.106	-0.011	-0.011	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.002	0.002	17.188	0.030	0.030	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.832	-0.899	15.553	-0.120	-0.120	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.017	-0.012	12.728	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.007	0.027	15.163	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.009	0.012	14.749	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.007	-0.008	17.118	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.002	0.017	20.720	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.009	0.003	23.862	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.014	0.018	25.880	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.013	-0.024	28.769	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.017	0.026	29.949	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.035	0.015	31.714	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.002	-0.005	31.344	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.069	-0.021	30.685	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.030	0.011	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.023	-0.003	34.726	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.814	-0.911	35.832	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.032	-0.024	32.278	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.018	0.001	32.671	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.056	0.032	34.594	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.027	-0.031	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.019	-0.009	28.317	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.858	0.904	30.768	0.032	0.032	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.018	0.012	31.787	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.011	0.009	26.412	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.008	0.003	28.339	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.765	-0.835	29.543	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.109	-0.059	29.130	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.060	-0.019	23.382	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.922	0.970	25.390	0.029	0.029	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.019	0.018	19.838	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.040	-0.011	17.525	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.037	0.014	18.361	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.019	-0.008	16.546	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.021	-0.002	19.449	0.032	0.032	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.002	0.001	19.894	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.019	-0.014	21.980	0.012	0.012	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.017	0.008	24.565	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.794	-0.892	26.111	0.001	0.001	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.871	0.917	29.006	0.037	0.037	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.015	-0.028	30.040	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.008	0.004	30.563	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.011	-0.013	25.489	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.761	-0.858	29.853	-0.044	-0.044	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.947	1.011	32.681	0.008	0.008	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.036	0.002	29.443	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.035	0.006	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.070	-0.041	31.784	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.019	-0.027	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.018	-0.002	31.297	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.908	-0.929	34.117	-0.054	-0.054	0.000	0.000	0.000	0.000
170	B	219	HOH	0	-0.006	-0.011	33.710	0.001	0.001	0.000	0.000	0.000	0.000
171	B	223	HOH	0	-0.038	-0.031	38.817	0.001	0.001	0.000	0.000	0.000	0.000
172	B	233	HOH	0	-0.036	-0.031	11.417	-0.026	-0.026	0.000	0.000	0.000	0.000
173	B	234	HOH	0	-0.043	-0.033	27.649	0.001	0.001	0.000	0.000	0.000	0.000
174	B	245	HOH	0	-0.050	-0.050	33.927	0.002	0.002	0.000	0.000	0.000	0.000
175	B	249	HOH	0	-0.023	-0.033	13.676	0.001	0.001	0.000	0.000	0.000	0.000
176	B	253	HOH	0	-0.020	-0.021	22.808	0.004	0.004	0.000	0.000	0.000	0.000
177	B	254	HOH	0	-0.042	-0.031	34.757	0.001	0.001	0.000	0.000	0.000	0.000
178	B	260	HOH	0	-0.035	-0.028	31.069	0.002	0.002	0.000	0.000	0.000	0.000
179	B	261	HOH	0	-0.010	-0.012	28.474	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	263	HOH	0	-0.011	-0.034	19.456	-0.014	-0.014	0.000	0.000	0.000	0.000
181	B	265	HOH	0	0.016	0.004	24.050	0.006	0.006	0.000	0.000	0.000	0.000
182	B	271	HOH	0	-0.022	-0.009	27.423	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	274	HOH	0	-0.030	-0.030	23.045	0.006	0.006	0.000	0.000	0.000	0.000
184	B	281	HOH	0	0.023	0.001	29.546	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	287	HOH	0	-0.069	-0.052	29.056	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	292	HOH	0	-0.085	-0.062	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	294	HOH	0	-0.022	-0.022	28.360	0.001	0.001	0.000	0.000	0.000	0.000
188	B	300	HOH	0	0.021	0.013	28.057	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	302	HOH	0	-0.016	-0.010	15.355	0.014	0.014	0.000	0.000	0.000	0.000
190	B	305	HOH	0	-0.019	-0.030	12.483	0.033	0.033	0.000	0.000	0.000	0.000
191	B	312	HOH	0	0.001	-0.003	22.156	0.003	0.003	0.000	0.000	0.000	0.000
192	B	314	HOH	0	0.008	-0.014	27.975	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	316	HOH	0	-0.041	-0.032	34.059	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	319	HOH	0	-0.021	-0.003	29.516	0.003	0.003	0.000	0.000	0.000	0.000
195	B	331	HOH	0	0.002	0.002	31.620	0.003	0.003	0.000	0.000	0.000	0.000
196	B	334	HOH	0	-0.001	-0.019	15.849	0.020	0.020	0.000	0.000	0.000	0.000
197	B	336	HOH	0	0.005	-0.012	34.710	0.002	0.002	0.000	0.000	0.000	0.000
198	B	341	HOH	0	0.018	0.008	30.048	0.002	0.002	0.000	0.000	0.000	0.000
199	B	349	HOH	0	0.028	0.018	31.918	0.001	0.001	0.000	0.000	0.000	0.000
200	B	352	HOH	0	0.015	0.004	28.378	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	355	HOH	0	0.006	-0.005	30.595	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	361	HOH	0	-0.015	-0.027	28.640	0.000	0.000	0.000	0.000	0.000	0.000
203	B	370	HOH	0	-0.029	-0.020	28.860	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 )