FMO DATABASE

FMODB ID: GNNN1

Calculation Name: 5RUI-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: 4YS

PDB ID: 5RUI

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	208
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1793138.378424
FMO2-HF: Nuclear repulsion	1727095.945958
FMO2-HF: Total energy	-66042.432466
FMO2-MP2: Total energy	-66235.998014

3D Structure

Snapshot

Ligand structure

4YS

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.
-34.610	-17.114	14.683	-8.472	-23.708	0.022

Interactive mode: IFIE and PIEDA for fragment #208(A:201:4YS )

Summations of interaction energy for fragment #208(A:201:4YS )

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.
-34.61	-17.114	14.683	-8.472	-23.708	-0.022

Interaction energy analysis for fragmet #208(A:201:4YS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.011

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	0.014	-0.006	23.914	0.003	0.003	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.015	-0.018	19.074	-0.046	-0.046	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.029	0.006	17.396	0.008	0.008	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.048	0.003	12.275	-0.091	-0.091	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.027	0.009	15.185	0.085	0.085	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.005	-0.011	14.919	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.049	-0.032	11.367	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.003	0.010	15.834	0.066	0.066	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.809	0.895	17.132	0.321	0.321	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.047	-0.013	15.555	0.025	0.025	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.036	0.008	19.881	0.030	0.030	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.865	-0.895	22.010	-0.300	-0.300	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.000	-0.005	19.967	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.004	0.015	15.547	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.041	0.026	15.636	0.038	0.038	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.023	0.010	11.487	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.832	0.906	10.972	1.546	1.546	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.045	-0.025	8.760	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.003	-0.011	7.593	0.038	0.038	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.788	-0.897	2.534	-24.171	-20.222	3.417	-3.104	-4.262	-0.043
21	A	23	ILE	0	0.034	0.000	2.273	-1.168	0.074	1.482	-0.611	-2.113	-0.001
22	A	24	VAL	0	0.001	0.009	2.843	1.128	2.571	0.278	-0.482	-1.238	0.002
23	A	25	GLU	-1	-0.830	-0.900	4.698	-2.904	-2.820	-0.001	-0.017	-0.067	0.000
24	A	26	GLU	-1	-0.770	-0.869	6.437	-0.745	-0.745	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.013	-0.013	7.454	0.553	0.553	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.824	0.903	7.090	3.686	3.686	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.817	0.921	10.706	1.867	1.867	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.041	-0.032	12.158	0.188	0.188	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.876	0.965	12.997	1.102	1.102	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.005	0.019	11.859	0.128	0.128	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.027	-0.008	15.042	0.012	0.012	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.016	-0.014	14.096	0.047	0.047	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.007	0.008	8.511	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.001	-0.003	9.858	0.163	0.163	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.001	-0.019	8.110	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.007	0.015	6.189	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.046	0.042	8.098	0.371	0.371	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.004	-0.020	11.203	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.042	0.021	13.728	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.005	0.003	16.727	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.004	0.011	14.702	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.977	1.006	14.667	-0.637	-0.637	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.027	0.015	10.765	0.277	0.277	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.038	0.031	10.370	0.117	0.117	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.032	0.012	6.402	0.374	0.374	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.013	0.009	2.754	-1.974	-1.240	0.640	-0.584	-0.790	0.005
47	A	49	VAL	0	0.022	0.004	2.418	-0.647	1.318	2.269	-0.742	-3.492	0.005
48	A	50	ALA	0	0.013	0.020	4.037	-0.962	-0.790	0.037	0.125	-0.335	0.001
49	A	51	GLY	0	-0.012	0.005	6.850	-0.537	-0.537	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.024	0.019	2.919	-2.757	-1.175	1.914	-0.927	-2.570	0.007
51	A	53	LEU	0	0.038	0.003	4.929	-2.287	-1.961	0.000	-0.024	-0.302	0.000
52	A	54	ASN	0	0.054	0.006	6.965	-0.522	-0.522	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.966	0.999	5.772	-0.984	-0.984	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.037	-0.007	6.347	-0.206	-0.206	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.055	-0.018	8.358	0.030	0.030	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.037	-0.025	11.399	0.132	0.132	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.004	0.001	12.672	0.192	0.192	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.036	0.029	14.481	0.049	0.049	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.007	0.013	10.618	0.086	0.086	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.056	-0.031	14.713	0.182	0.182	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.029	0.023	16.302	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.726	-0.840	17.553	-0.170	-0.170	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.001	-0.009	16.432	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.812	-0.895	18.820	0.363	0.363	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.820	-0.859	21.424	0.026	0.026	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.042	0.010	20.830	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.044	-0.028	19.421	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.028	-0.001	23.005	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.042	-0.008	26.152	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.091	-0.054	24.405	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.017	0.025	25.199	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.064	-0.038	21.325	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.008	-0.002	16.574	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.984	0.986	20.423	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.027	0.004	16.715	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.011	0.017	16.959	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.028	-0.006	18.242	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.016	-0.040	16.794	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.040	0.007	17.212	0.016	0.016	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.011	0.009	17.212	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.003	0.009	16.826	0.036	0.036	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.032	0.015	17.638	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.011	0.008	14.046	0.013	0.013	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.029	-0.032	13.563	-0.168	-0.168	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.024	-0.025	11.490	0.041	0.041	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.015	-0.018	8.184	-0.188	-0.188	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.013	-0.007	11.796	-0.131	-0.131	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.854	0.948	14.144	0.436	0.436	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.031	0.012	16.658	0.064	0.064	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.018	-0.005	12.094	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.029	0.006	13.464	0.097	0.097	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.052	0.004	12.687	0.034	0.034	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.014	0.002	12.162	0.025	0.025	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.035	0.012	11.886	0.053	0.053	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.053	0.030	12.106	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.010	0.003	13.307	0.082	0.082	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.020	-0.006	11.537	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.068	0.026	13.399	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.056	-0.030	10.945	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.809	0.905	14.246	-0.541	-0.541	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.000	0.009	17.171	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.789	-0.842	16.356	0.311	0.311	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.816	-0.911	18.816	0.097	0.097	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.051	0.010	15.539	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.007	0.005	18.454	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.046	-0.026	18.684	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.023	-0.017	12.867	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.892	0.938	16.609	0.073	0.073	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.033	0.010	19.183	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.025	0.009	14.675	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.024	-0.003	11.667	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.814	-0.863	16.380	-0.124	-0.124	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.063	-0.022	16.926	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.039	-0.007	11.425	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.012	0.004	17.588	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.042	0.004	20.748	0.009	0.009	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.042	-0.030	18.294	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.868	-0.928	19.976	-0.325	-0.325	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.004	-0.013	16.831	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.037	0.024	13.626	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.014	0.016	8.410	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.026	-0.004	8.838	0.039	0.039	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.038	0.005	4.801	-0.209	-0.209	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.032	0.008	6.568	0.260	0.260	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.002	0.017	7.283	0.024	0.024	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.041	-0.006	9.296	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.005	0.017	6.623	0.112	0.112	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.041	0.029	4.638	0.009	0.044	-0.001	-0.010	-0.024	0.000
129	A	131	ILE	0	0.017	-0.010	4.895	0.114	0.114	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.068	-0.018	6.958	0.018	0.018	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.024	0.018	9.121	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.001	0.004	11.086	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.793	-0.897	11.512	0.066	0.066	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.018	-0.022	9.370	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.019	0.008	11.373	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.045	0.029	14.773	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.011	-0.025	10.964	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.012	-0.005	12.944	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.844	0.917	14.126	0.141	0.141	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.004	0.010	16.154	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	CYS	0	0.002	0.014	13.913	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.018	0.002	16.056	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.797	-0.891	18.812	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.122	-0.066	18.720	0.037	0.037	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.050	-0.012	16.052	0.009	0.009	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.916	0.964	19.509	0.173	0.173	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.037	0.006	19.566	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.013	0.004	19.112	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.012	0.000	13.147	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.022	0.024	12.861	0.051	0.051	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.022	-0.005	9.857	-0.168	-0.168	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.001	-0.001	6.028	0.042	0.042	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.032	-0.009	5.900	-0.217	-0.217	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.025	0.012	2.909	-5.740	-0.050	4.649	-2.066	-8.273	0.002
155	A	157	ASP	-1	-0.831	-0.910	5.245	0.425	0.523	-0.001	-0.011	-0.086	0.000
156	A	158	LYS	1	0.883	0.923	8.281	0.229	0.229	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.002	-0.003	11.758	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.013	-0.015	7.758	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.017	-0.008	10.663	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.767	-0.860	11.921	-0.311	-0.311	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.947	0.990	14.344	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.045	-0.018	10.259	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.013	0.011	14.751	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.046	-0.030	17.235	0.020	0.020	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.103	-0.071	17.487	0.019	0.019	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.015	-0.003	17.707	0.007	0.007	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.882	-0.926	19.869	-0.169	-0.169	0.000	0.000	0.000	0.000
168	A	304	HOH	0	-0.065	-0.051	27.273	0.005	0.005	0.000	0.000	0.000	0.000
169	A	316	HOH	0	-0.007	-0.021	24.054	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	325	HOH	0	-0.074	-0.061	22.214	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	338	HOH	0	-0.049	-0.036	12.339	0.000	0.000	0.000	0.000	0.000	0.000
172	A	340	HOH	0	-0.022	-0.023	24.511	0.006	0.006	0.000	0.000	0.000	0.000
173	A	343	HOH	0	-0.028	-0.025	4.136	0.696	0.748	0.000	-0.008	-0.043	0.000
174	A	344	HOH	0	-0.006	-0.010	4.337	0.073	0.118	0.000	-0.003	-0.042	0.000
175	A	346	HOH	0	-0.047	-0.038	21.735	0.005	0.005	0.000	0.000	0.000	0.000
176	A	347	HOH	0	-0.027	-0.008	11.928	0.029	0.029	0.000	0.000	0.000	0.000
177	A	350	HOH	0	0.011	-0.005	8.490	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	357	HOH	0	0.008	-0.006	23.389	0.003	0.003	0.000	0.000	0.000	0.000
179	A	360	HOH	0	-0.012	-0.015	10.535	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	365	HOH	0	-0.014	-0.035	15.321	0.019	0.019	0.000	0.000	0.000	0.000
181	A	371	HOH	0	-0.030	-0.037	14.072	0.037	0.037	0.000	0.000	0.000	0.000
182	A	372	HOH	0	-0.029	-0.022	9.043	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	374	HOH	0	0.016	0.003	19.599	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	376	HOH	0	-0.027	-0.018	21.145	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	378	HOH	0	-0.008	-0.011	8.816	-0.259	-0.259	0.000	0.000	0.000	0.000
186	A	379	HOH	0	-0.065	-0.048	9.501	0.064	0.064	0.000	0.000	0.000	0.000
187	A	385	HOH	0	-0.059	-0.039	24.655	0.001	0.001	0.000	0.000	0.000	0.000
188	A	387	HOH	0	-0.007	-0.015	18.490	0.013	0.013	0.000	0.000	0.000	0.000
189	A	388	HOH	0	-0.017	-0.025	15.042	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	391	HOH	0	-0.003	-0.014	5.704	0.043	0.043	0.000	0.000	0.000	0.000
191	A	401	HOH	0	-0.008	-0.011	5.298	0.179	0.179	0.000	0.000	0.000	0.000
192	A	402	HOH	0	-0.013	-0.009	8.980	-0.060	-0.060	0.000	0.000	0.000	0.000
193	A	406	HOH	0	0.023	0.013	13.891	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	407	HOH	0	-0.020	-0.021	21.816	0.011	0.011	0.000	0.000	0.000	0.000
195	A	408	HOH	0	0.025	0.018	6.539	0.117	0.117	0.000	0.000	0.000	0.000
196	A	412	HOH	0	-0.019	-0.019	16.780	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	413	HOH	0	-0.022	-0.040	25.571	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	414	HOH	0	0.004	-0.002	20.441	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	419	HOH	0	0.013	-0.011	11.968	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	420	HOH	0	0.029	0.012	20.527	0.008	0.008	0.000	0.000	0.000	0.000
201	A	422	HOH	0	-0.028	-0.018	24.020	0.005	0.005	0.000	0.000	0.000	0.000
202	A	428	HOH	0	-0.061	-0.058	15.543	0.022	0.022	0.000	0.000	0.000	0.000
203	A	433	HOH	0	-0.008	-0.012	24.773	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	453	HOH	0	-0.035	-0.037	4.491	0.158	0.237	0.000	-0.008	-0.071	0.000
205	A	456	HOH	0	-0.003	-0.005	23.387	0.004	0.004	0.000	0.000	0.000	0.000
206	A	458	HOH	0	-0.035	-0.026	18.703	0.008	0.008	0.000	0.000	0.000	0.000
207	A	492	HOH	0	-0.033	-0.027	10.158	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #208(A:201:4YS )