FMO DATABASE

FMODB ID: 9GGG2

Calculation Name: 5RSK-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3h-purin-6-amine

ligand 3-letter code: W57

PDB ID: 5RSK

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	205
LigandResidueName	W57
LigandFragmentNumber	205
LigandCharge	W57=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1806539.543363
FMO2-HF: Nuclear repulsion	1740338.282352
FMO2-HF: Total energy	-66201.261011
FMO2-MP2: Total energy	-66395.417937

3D Structure

Snapshot

Ligand structure

W57

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.
-119.455	-93.634	57.529	-29.766	-53.586	0.161

Interactive mode: IFIE and PIEDA for fragment #205(A:201:W57 )

Summations of interaction energy for fragment #205(A:201:W57 )

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.
-119.455	-93.634	57.529	-29.766	-53.586	-0.161

Interaction energy analysis for fragmet #205(A:201:W57 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.928

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	0.016	-0.004	21.235	-0.029	-0.029	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.015	-0.016	16.031	-0.431	-0.431	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.014	-0.013	15.939	0.304	0.304	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.034	0.016	9.833	-0.547	-0.547	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.028	0.009	12.706	0.886	0.886	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.024	0.006	12.313	-1.286	-1.286	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.055	-0.024	7.836	-1.331	-1.331	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.001	0.007	12.251	1.388	1.388	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.814	0.900	13.465	13.216	13.216	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.052	-0.016	12.187	0.300	0.300	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.036	0.008	16.271	0.627	0.627	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.860	-0.893	18.376	-12.883	-12.883	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.002	-0.005	16.851	0.370	0.370	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.005	0.015	12.143	-1.075	-1.075	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.045	0.030	12.024	1.223	1.223	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.001	-0.004	7.970	-2.331	-2.331	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.835	0.904	7.408	25.884	25.884	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.010	0.005	6.144	-5.215	-5.215	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.011	-0.018	4.981	3.049	3.049	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.777	-0.882	1.840	-86.996	-83.179	9.462	-6.443	-6.836	-0.073
21	A	23	ILE	0	-0.005	-0.027	1.938	-2.659	-7.034	15.080	-4.599	-6.106	0.010
22	A	24	VAL	0	0.017	0.010	3.246	5.041	5.755	0.059	-0.084	-0.689	0.002
23	A	25	GLU	-1	-0.824	-0.900	5.267	-22.789	-22.771	-0.001	-0.003	-0.014	0.000
24	A	26	GLU	-1	-0.776	-0.857	6.472	-21.571	-21.571	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.022	-0.017	7.798	2.687	2.687	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.828	0.902	8.461	27.221	27.221	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.909	0.979	11.257	19.173	19.173	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.068	-0.055	11.288	1.709	1.709	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.872	0.967	13.005	18.809	18.809	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.002	0.015	10.564	1.047	1.047	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.039	-0.002	13.880	0.065	0.065	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.024	-0.015	12.890	0.294	0.294	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.013	0.011	7.904	-0.801	-0.801	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.015	0.007	8.596	1.168	1.168	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.000	-0.025	7.842	-7.642	-7.642	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.016	0.008	5.194	2.091	2.091	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.041	0.040	7.222	-0.881	-0.881	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.015	-0.028	10.442	1.478	1.478	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.050	0.022	12.541	0.237	0.237	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.012	0.008	15.902	0.653	0.653	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.003	0.010	14.325	0.175	0.175	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.976	1.006	14.398	17.481	17.481	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.038	0.019	10.247	-3.727	-3.727	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.034	0.030	10.587	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.041	0.011	7.296	0.729	0.729	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.016	0.002	2.869	-0.781	-0.545	0.137	-0.218	-0.155	0.000
47	A	49	VAL	0	0.014	0.008	2.705	-4.025	-1.217	4.448	-1.470	-5.786	-0.001
48	A	50	ALA	0	0.031	0.030	3.963	3.956	4.330	0.040	0.072	-0.486	0.001
49	A	51	GLY	0	-0.002	0.008	6.843	3.231	3.231	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.004	-0.001	2.767	2.214	3.066	0.308	-0.307	-0.853	0.001
51	A	53	LEU	0	0.027	0.000	4.683	3.387	3.584	-0.001	-0.009	-0.188	0.000
52	A	54	ASN	0	0.052	0.006	7.085	3.815	3.815	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.961	0.988	7.752	26.989	26.989	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.042	-0.007	7.839	2.163	2.163	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.047	-0.014	9.835	1.931	1.931	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.035	-0.023	12.585	1.219	1.219	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.002	-0.001	13.221	0.202	0.202	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.036	0.028	14.738	0.540	0.540	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.010	0.016	10.696	-0.349	-0.349	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.041	-0.028	14.257	-1.232	-1.232	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.019	0.018	15.703	0.591	0.591	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.721	-0.836	17.591	-16.377	-16.377	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.007	-0.011	16.160	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.852	-0.917	18.492	-15.656	-15.656	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.883	-0.909	20.867	-11.950	-11.950	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.043	0.008	20.572	0.374	0.374	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.043	-0.027	18.865	0.385	0.385	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.028	-0.002	22.688	0.446	0.446	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.047	-0.012	25.986	0.651	0.651	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.089	-0.056	23.935	0.709	0.709	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.014	0.011	24.432	0.155	0.155	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.071	-0.047	20.257	-0.513	-0.513	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.016	-0.007	15.702	0.362	0.362	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.975	0.981	19.291	13.058	13.058	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.022	0.003	14.679	-0.810	-0.810	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.013	0.015	15.165	0.923	0.923	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.018	0.001	16.290	0.375	0.375	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.021	-0.043	15.259	-1.255	-1.255	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.029	0.011	16.290	0.821	0.821	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.006	0.009	16.661	-1.315	-1.315	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.008	0.012	17.077	0.863	0.863	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.038	0.016	17.778	-0.493	-0.493	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.016	0.004	14.273	-1.198	-1.198	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.036	-0.037	13.916	-0.683	-0.683	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.006	-0.016	12.930	0.105	0.105	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.033	-0.028	8.603	-0.155	-0.155	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.015	-0.008	12.341	-0.590	-0.590	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.861	0.952	14.502	14.301	14.301	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.034	0.016	16.223	1.162	1.162	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.014	-0.005	12.351	-2.065	-2.065	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.031	0.004	13.077	1.238	1.238	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.044	0.002	12.089	-3.965	-3.965	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.018	0.001	10.680	2.034	2.034	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.034	0.007	10.515	-2.644	-2.644	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.039	0.023	10.373	1.572	1.572	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.004	0.015	11.315	-0.395	-0.395	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.022	-0.002	9.944	-1.401	-1.401	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.079	0.030	11.430	1.730	1.730	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.069	-0.038	9.084	2.739	2.739	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.817	0.909	12.947	21.174	21.174	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.004	0.012	15.856	0.940	0.940	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.792	-0.844	14.430	-19.177	-19.177	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.806	-0.907	16.533	-15.179	-15.179	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.042	0.007	12.962	-0.785	-0.785	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.017	0.008	15.871	-0.832	-0.832	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.052	-0.032	16.406	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.027	-0.017	10.167	-0.703	-0.703	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.896	0.940	13.975	14.283	14.283	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.025	0.008	16.484	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.010	0.003	12.484	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.033	-0.002	8.833	-1.202	-1.202	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.802	-0.854	13.919	-13.975	-13.975	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.054	-0.017	15.044	1.306	1.306	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.031	-0.011	9.322	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.018	-0.001	15.499	0.462	0.462	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.034	0.009	18.812	1.075	1.075	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.043	-0.028	16.441	0.238	0.238	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.868	-0.930	17.746	-13.240	-13.240	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.012	-0.007	14.117	-0.143	-0.143	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.046	0.019	11.568	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.011	0.018	5.946	0.034	0.034	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.019	-0.008	6.883	0.220	0.220	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.029	0.003	2.858	-5.237	-3.753	0.294	-0.423	-1.355	-0.001
124	A	126	LEU	0	0.018	0.008	3.573	6.686	7.478	0.002	-0.142	-0.652	0.000
125	A	127	LEU	0	0.000	0.008	4.528	-5.537	-5.372	-0.001	-0.011	-0.154	0.000
126	A	128	SER	0	0.011	-0.023	6.928	2.060	2.060	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.013	0.037	4.609	1.864	2.235	0.000	-0.025	-0.346	0.000
128	A	130	GLY	0	0.013	-0.006	2.368	-6.687	-6.246	2.609	-1.494	-1.556	0.003
129	A	131	ILE	0	-0.027	-0.028	2.888	8.790	7.164	0.156	2.103	-0.634	-0.001
130	A	132	PHE	0	-0.070	-0.017	5.795	4.361	4.361	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.029	0.017	7.154	3.248	3.248	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.012	0.018	8.536	2.235	2.235	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.821	-0.914	7.354	-24.780	-24.780	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.014	-0.026	5.239	0.161	0.161	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.024	0.010	7.700	0.143	0.143	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.046	0.031	10.800	0.950	0.950	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.006	-0.024	8.117	0.821	0.821	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.009	-0.003	9.633	0.062	0.062	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.844	0.915	11.218	16.567	16.567	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.009	0.012	13.286	0.809	0.809	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.043	0.000	11.114	0.709	0.709	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.019	0.016	13.232	0.849	0.849	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.803	-0.889	15.678	-14.270	-14.270	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.111	-0.062	16.022	1.145	1.145	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.076	-0.030	13.311	0.506	0.506	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.952	0.985	16.699	13.964	13.964	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.033	0.006	17.202	0.373	0.373	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.018	0.001	15.948	-0.506	-0.506	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.016	0.003	10.041	-0.606	-0.606	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.026	0.026	9.515	0.925	0.925	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.019	-0.006	6.500	-2.668	-2.668	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.011	0.012	2.835	1.890	2.666	0.119	-0.303	-0.592	0.000
153	A	155	VAL	0	-0.024	-0.016	2.430	-28.380	-23.163	2.243	-3.227	-4.232	-0.031
154	A	156	PHE	0	-0.031	-0.013	2.661	-3.872	3.153	4.920	-2.919	-9.025	0.005
155	A	157	ASP	-1	-0.855	-0.929	2.524	-38.054	-34.955	4.795	-2.895	-4.999	-0.003
156	A	158	LYS	1	0.922	0.945	4.206	21.056	21.331	0.006	-0.061	-0.220	0.000
157	A	159	ASN	0	0.017	0.015	6.390	2.543	2.543	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.033	-0.026	2.416	-0.410	0.366	1.599	-0.623	-1.752	0.002
159	A	161	TYR	0	0.022	0.016	6.049	1.151	1.151	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.811	-0.904	7.351	-19.035	-19.035	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.956	1.003	8.564	22.286	22.286	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.041	-0.003	5.978	0.626	0.626	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.001	0.002	10.223	0.744	0.744	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.054	-0.037	12.907	0.934	0.934	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.065	-0.051	12.837	0.642	0.642	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.010	-0.004	14.022	0.010	0.010	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.835	-0.880	15.722	-13.531	-13.531	0.000	0.000	0.000	0.000
168	A	316	HOH	0	0.000	0.000	4.881	-1.079	-1.051	0.000	-0.002	-0.026	0.000
169	A	319	HOH	0	-0.014	-0.026	21.548	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	327	HOH	0	-0.051	-0.037	12.509	0.372	0.372	0.000	0.000	0.000	0.000
171	A	328	HOH	0	-0.013	-0.008	9.784	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	333	HOH	0	-0.079	-0.065	21.984	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	337	HOH	0	0.008	-0.006	12.244	-0.519	-0.519	0.000	0.000	0.000	0.000
174	A	347	HOH	0	-0.022	-0.024	23.219	0.005	0.005	0.000	0.000	0.000	0.000
175	A	351	HOH	0	-0.077	-0.064	19.527	0.208	0.208	0.000	0.000	0.000	0.000
176	A	357	HOH	0	-0.035	-0.033	19.544	0.162	0.162	0.000	0.000	0.000	0.000
177	A	361	HOH	0	-0.006	-0.009	8.886	-1.064	-1.064	0.000	0.000	0.000	0.000
178	A	362	HOH	0	0.017	0.003	1.848	-16.954	-18.448	8.769	-3.820	-3.455	-0.040
179	A	363	HOH	0	-0.013	-0.035	15.377	-0.548	-0.548	0.000	0.000	0.000	0.000
180	A	364	HOH	0	0.010	-0.003	19.986	0.184	0.184	0.000	0.000	0.000	0.000
181	A	365	HOH	0	0.015	0.002	18.329	0.064	0.064	0.000	0.000	0.000	0.000
182	A	370	HOH	0	-0.026	-0.015	17.866	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	374	HOH	0	-0.067	-0.063	12.203	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	375	HOH	0	-0.005	-0.012	2.900	-3.230	-2.171	0.205	-0.623	-0.641	-0.005
185	A	378	HOH	0	-0.020	-0.028	12.948	0.312	0.312	0.000	0.000	0.000	0.000
186	A	384	HOH	0	0.030	0.006	6.808	-1.911	-1.911	0.000	0.000	0.000	0.000
187	A	391	HOH	0	-0.064	-0.048	8.661	0.237	0.237	0.000	0.000	0.000	0.000
188	A	395	HOH	0	-0.008	-0.016	3.305	-6.964	-6.183	0.037	-0.396	-0.422	-0.003
189	A	396	HOH	0	-0.007	-0.015	16.463	0.375	0.375	0.000	0.000	0.000	0.000
190	A	401	HOH	0	0.032	0.014	5.819	-3.425	-3.425	0.000	0.000	0.000	0.000
191	A	404	HOH	0	0.001	-0.005	10.796	-0.634	-0.634	0.000	0.000	0.000	0.000
192	A	407	HOH	0	-0.026	-0.041	21.951	-0.158	-0.158	0.000	0.000	0.000	0.000
193	A	415	HOH	0	-0.018	-0.002	3.991	-4.194	-4.026	0.001	-0.055	-0.115	0.000
194	A	417	HOH	0	-0.054	-0.045	18.780	0.287	0.287	0.000	0.000	0.000	0.000
195	A	419	HOH	0	-0.015	-0.015	13.189	0.220	0.220	0.000	0.000	0.000	0.000
196	A	421	HOH	0	-0.008	-0.011	8.967	0.926	0.926	0.000	0.000	0.000	0.000
197	A	422	HOH	0	0.012	-0.011	11.458	-0.498	-0.498	0.000	0.000	0.000	0.000
198	A	423	HOH	0	-0.003	-0.008	21.499	-0.221	-0.221	0.000	0.000	0.000	0.000
199	A	424	HOH	0	-0.009	-0.013	21.325	-0.129	-0.129	0.000	0.000	0.000	0.000
200	A	427	HOH	0	0.004	-0.002	19.277	-0.225	-0.225	0.000	0.000	0.000	0.000
201	A	433	HOH	0	-0.039	-0.041	13.766	0.030	0.030	0.000	0.000	0.000	0.000
202	A	434	HOH	0	0.026	0.011	19.510	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	475	HOH	0	0.015	-0.012	2.412	-11.705	-9.862	2.243	-1.789	-2.297	-0.027
204	A	499	HOH	0	-0.032	-0.027	10.738	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #205(A:201:W57 )