FMO DATABASE

FMODB ID: K3333

Calculation Name: 5RS7-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4h-pyrrolo[3,2-d]pyrimidin-4-one

ligand 3-letter code: W4Y

PDB ID: 5RS7

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	212
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1827301.948544
FMO2-HF: Nuclear repulsion	1760293.923371
FMO2-HF: Total energy	-67008.025173
FMO2-MP2: Total energy	-67203.320529

3D Structure

Snapshot

Ligand structure

W4Y

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.
-69.371	-50.310	64.172	-24.865	-58.372	0.079

Interactive mode: IFIE and PIEDA for fragment #212(A:201:W4Y )

Summations of interaction energy for fragment #212(A:201:W4Y )

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.
-69.371	-50.31	64.172	-24.865	-58.372	-0.079

Interaction energy analysis for fragmet #212(A:201:W4Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : 0.002

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	0.008	-0.008	21.817	0.007	0.007	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.011	-0.013	16.730	0.021	0.021	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.024	0.001	16.793	-0.033	-0.033	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.044	0.006	10.707	0.044	0.044	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.024	0.007	13.649	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.011	-0.010	13.138	0.170	0.170	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.035	-0.026	8.280	0.180	0.180	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.012	0.000	12.381	-0.212	-0.212	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.816	0.904	13.360	-0.671	-0.671	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.053	-0.017	10.913	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.030	0.006	15.354	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.860	-0.902	17.690	0.673	0.673	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.006	-0.006	16.182	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.005	0.015	11.210	0.129	0.129	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.032	0.016	12.068	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.004	0.002	7.104	0.423	0.423	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.838	0.912	7.556	-2.391	-2.391	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.005	0.006	6.568	0.875	0.875	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.015	-0.020	5.868	-0.850	-0.850	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.839	-0.906	2.913	-1.839	0.593	0.327	-1.162	-1.597	0.000
21	A	23	ILE	0	0.039	0.005	1.815	-8.183	-11.128	11.779	-3.994	-4.840	0.028
22	A	24	VAL	0	-0.016	-0.013	3.674	-2.895	-2.565	0.050	0.007	-0.387	0.002
23	A	25	GLU	-1	-0.820	-0.902	6.386	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.751	-0.847	6.725	1.474	1.474	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.015	-0.015	7.767	-0.393	-0.393	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.822	0.901	9.730	-0.219	-0.219	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.819	0.922	11.303	-1.483	-1.483	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.045	-0.034	11.894	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.883	0.966	13.243	-0.537	-0.537	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.003	0.014	11.171	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.033	-0.004	14.498	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.013	-0.011	13.001	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.007	0.009	8.358	0.213	0.213	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.011	0.003	6.799	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.004	-0.023	6.284	0.329	0.329	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.010	0.022	2.474	-0.512	-0.323	1.850	-0.593	-1.446	0.000
37	A	39	ALA	0	0.044	0.049	4.456	-0.569	-0.389	0.000	-0.031	-0.149	0.000
38	A	40	ASN	0	-0.016	-0.020	6.813	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.048	0.019	8.851	0.101	0.101	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.003	0.003	12.127	0.057	0.057	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.001	0.011	11.151	0.024	0.024	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.978	1.001	11.193	0.650	0.650	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.022	0.011	8.506	-0.211	-0.211	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.034	0.028	8.460	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.064	0.017	6.289	-0.189	-0.189	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.006	0.009	2.311	-0.107	0.575	1.776	-1.141	-1.317	0.004
47	A	49	VAL	0	0.042	0.027	2.022	-8.213	-4.360	4.946	-1.462	-7.336	0.014
48	A	50	ALA	0	0.033	0.026	3.901	-1.461	-0.919	0.023	-0.054	-0.512	0.001
49	A	51	GLY	0	-0.038	-0.009	6.053	0.043	0.043	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.029	0.024	3.994	0.093	0.242	0.000	-0.028	-0.122	0.000
51	A	53	LEU	0	0.057	0.026	5.970	0.579	0.579	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.064	0.013	7.986	0.312	0.312	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.964	0.994	9.019	1.785	1.785	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.038	-0.015	8.999	0.188	0.188	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.054	-0.012	10.929	0.204	0.204	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.038	-0.025	13.766	0.029	0.029	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.003	0.000	14.357	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.037	0.029	15.661	0.026	0.026	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.003	0.009	11.122	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.054	-0.028	13.023	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.023	0.022	15.195	0.024	0.024	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.719	-0.836	17.036	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.000	-0.010	14.246	0.027	0.027	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.811	-0.892	16.456	-0.419	-0.419	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.828	-0.866	18.753	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.012	-0.012	17.429	0.028	0.028	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.040	-0.024	15.561	0.010	0.010	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.029	-0.004	19.481	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.039	-0.005	22.923	0.014	0.014	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.080	-0.046	20.752	0.030	0.030	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.024	0.025	20.982	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.046	-0.025	16.607	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.008	0.002	12.232	0.034	0.034	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.971	0.980	15.390	0.064	0.064	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.026	0.003	10.491	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.021	0.022	11.005	0.058	0.058	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.028	-0.007	12.375	0.115	0.115	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.014	-0.041	11.788	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.031	0.009	13.495	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.010	0.011	14.355	0.043	0.043	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.004	0.010	14.862	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.034	0.014	17.107	0.106	0.106	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.015	0.007	14.839	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.033	-0.036	14.721	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.015	-0.019	13.998	0.055	0.055	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.022	-0.024	9.537	0.051	0.051	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.013	-0.005	12.631	0.183	0.183	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.858	0.950	14.609	-0.401	-0.401	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.026	0.010	16.583	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.011	-0.002	11.573	0.152	0.152	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.033	0.003	11.956	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.053	0.006	9.758	0.069	0.069	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.009	-0.002	8.139	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.031	0.015	7.152	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.048	0.027	6.220	0.229	0.229	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.007	0.006	7.168	-0.247	-0.247	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.035	-0.020	7.134	-0.405	-0.405	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.060	0.023	8.209	0.265	0.265	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.057	-0.028	7.762	0.370	0.370	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.815	0.907	9.114	1.153	1.153	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.003	0.007	12.486	0.096	0.096	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.795	-0.849	10.390	-0.858	-0.858	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.813	-0.910	13.068	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.049	0.011	9.952	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.002	0.000	12.558	0.099	0.099	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.044	-0.026	12.422	0.067	0.067	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.032	-0.020	7.280	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.893	0.939	10.885	-0.244	-0.244	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.014	-0.001	13.711	0.058	0.058	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.013	0.007	9.162	0.033	0.033	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.021	-0.007	7.126	0.352	0.352	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.797	-0.853	11.794	0.336	0.336	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.059	-0.019	12.536	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.031	-0.008	7.974	0.007	0.007	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.004	0.015	14.142	0.064	0.064	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.022	0.019	17.291	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.018	-0.006	16.003	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.902	-0.950	17.630	0.546	0.546	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.004	-0.013	14.468	0.061	0.061	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.032	0.022	11.631	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.017	0.015	6.869	0.106	0.106	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.022	-0.001	6.761	-0.381	-0.381	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.048	-0.017	2.752	-2.015	-0.621	4.434	-1.974	-3.854	0.006
124	A	126	LEU	0	0.057	0.010	2.251	-2.139	-8.884	12.001	0.180	-5.436	0.004
125	A	127	LEU	0	-0.017	-0.002	2.717	-4.904	-2.865	1.010	-1.017	-2.032	-0.014
126	A	128	SER	0	0.029	-0.022	3.394	-0.005	0.449	0.026	-0.099	-0.380	0.000
127	A	129	ALA	0	0.008	0.026	2.890	-0.764	0.465	0.165	-0.338	-1.057	-0.001
128	A	130	GLY	0	0.049	0.016	2.526	-6.910	-3.998	1.929	-1.947	-2.895	-0.022
129	A	131	ILE	0	0.002	-0.023	2.366	-0.284	0.503	1.270	0.007	-2.064	-0.001
130	A	132	PHE	0	-0.064	-0.009	2.326	-1.390	0.102	1.934	-0.808	-2.618	-0.007
131	A	133	GLY	0	0.038	0.021	5.090	0.695	0.736	-0.001	-0.003	-0.037	0.000
132	A	134	ALA	0	-0.003	0.010	6.687	0.460	0.460	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.781	-0.893	7.187	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.014	-0.024	5.394	0.151	0.151	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.022	0.009	7.130	0.581	0.581	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.043	0.024	10.400	0.186	0.186	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.010	-0.026	5.782	0.425	0.425	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.006	0.003	8.285	0.230	0.230	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.842	0.915	9.563	-0.814	-0.814	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.008	0.012	11.081	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.020	0.006	9.082	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.018	0.020	11.871	-0.092	-0.092	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.809	-0.900	14.287	0.528	0.528	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.123	-0.066	14.192	-0.176	-0.176	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.046	-0.011	12.449	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.917	0.963	15.764	-0.433	-0.433	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.033	0.006	16.955	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.031	-0.004	15.921	0.094	0.094	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.012	0.000	9.728	0.017	0.017	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.022	0.022	9.819	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.030	0.000	5.906	0.167	0.167	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.004	-0.001	4.096	-0.813	-0.084	0.000	-0.355	-0.374	-0.001
153	A	155	VAL	0	0.015	-0.003	1.817	-15.993	-16.575	13.533	-6.301	-6.649	-0.063
154	A	156	PHE	0	-0.061	-0.043	2.389	-6.959	-2.268	4.869	-0.887	-8.673	0.002
155	A	157	ASP	-1	-0.821	-0.894	3.733	-1.563	-0.939	0.099	-0.057	-0.667	0.001
156	A	158	LYS	1	0.902	0.905	7.562	-0.314	-0.314	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.010	0.021	9.514	0.209	0.209	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.025	-0.008	3.075	-1.015	-0.239	0.697	-0.230	-1.243	-0.001
159	A	161	TYR	0	0.028	0.009	7.196	0.195	0.195	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.832	-0.914	8.757	0.752	0.752	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.893	0.966	9.489	-0.538	-0.538	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.007	-0.003	5.708	-0.132	-0.058	-0.001	-0.003	-0.070	0.000
163	A	165	VAL	0	0.004	0.005	10.324	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.021	-0.011	13.024	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.084	-0.050	13.295	-0.098	-0.098	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.013	0.004	12.920	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.825	-0.876	15.223	0.641	0.641	0.000	0.000	0.000	0.000
168	A	302	HOH	0	-0.036	-0.027	6.017	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	303	HOH	0	-0.054	-0.040	12.143	0.008	0.008	0.000	0.000	0.000	0.000
170	A	305	HOH	0	-0.065	-0.051	25.350	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	307	HOH	0	0.015	0.011	11.455	0.124	0.124	0.000	0.000	0.000	0.000
172	A	315	HOH	0	-0.009	-0.021	19.313	0.026	0.026	0.000	0.000	0.000	0.000
173	A	325	HOH	0	-0.075	-0.061	20.278	0.012	0.012	0.000	0.000	0.000	0.000
174	A	332	HOH	0	-0.002	0.011	6.641	0.070	0.070	0.000	0.000	0.000	0.000
175	A	334	HOH	0	-0.026	-0.024	7.367	0.013	0.013	0.000	0.000	0.000	0.000
176	A	342	HOH	0	-0.043	-0.033	21.220	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	344	HOH	0	-0.026	-0.029	16.691	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	346	HOH	0	-0.022	-0.023	21.393	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	358	HOH	0	-0.016	-0.018	5.008	-0.315	-0.288	0.000	-0.001	-0.026	0.000
180	A	359	HOH	0	-0.013	-0.035	14.708	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	361	HOH	0	0.019	-0.004	2.906	-1.274	-0.295	0.224	-0.597	-0.606	-0.006
182	A	363	HOH	0	0.016	0.010	18.449	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	364	HOH	0	-0.045	-0.037	9.639	0.093	0.093	0.000	0.000	0.000	0.000
184	A	369	HOH	0	-0.059	-0.037	19.887	0.000	0.000	0.000	0.000	0.000	0.000
185	A	371	HOH	0	-0.049	-0.039	5.192	-0.109	-0.109	0.000	0.000	0.000	0.000
186	A	373	HOH	0	-0.027	-0.016	16.687	0.034	0.034	0.000	0.000	0.000	0.000
187	A	376	HOH	0	-0.031	-0.039	7.947	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	380	HOH	0	0.015	0.002	15.895	0.016	0.016	0.000	0.000	0.000	0.000
189	A	387	HOH	0	0.009	-0.011	8.236	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	388	HOH	0	-0.033	-0.031	16.875	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	389	HOH	0	-0.081	-0.068	18.903	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	390	HOH	0	0.004	-0.002	17.104	0.030	0.030	0.000	0.000	0.000	0.000
193	A	393	HOH	0	0.013	0.000	2.759	-0.218	0.426	0.791	-0.619	-0.817	-0.008
194	A	394	HOH	0	-0.003	-0.004	18.740	0.009	0.009	0.000	0.000	0.000	0.000
195	A	395	HOH	0	-0.009	-0.010	18.751	0.021	0.021	0.000	0.000	0.000	0.000
196	A	396	HOH	0	-0.022	-0.029	13.441	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	398	HOH	0	-0.021	-0.021	17.693	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	402	HOH	0	-0.023	-0.041	21.853	0.021	0.021	0.000	0.000	0.000	0.000
199	A	404	HOH	0	0.002	-0.010	20.595	0.025	0.025	0.000	0.000	0.000	0.000
200	A	406	HOH	0	-0.029	-0.019	19.332	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	407	HOH	0	0.025	0.012	16.063	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	411	HOH	0	-0.017	-0.016	12.387	0.022	0.022	0.000	0.000	0.000	0.000
203	A	413	HOH	0	-0.062	-0.057	9.994	0.013	0.013	0.000	0.000	0.000	0.000
204	A	414	HOH	0	-0.021	-0.022	2.652	-1.959	0.125	0.441	-1.358	-1.168	-0.017
205	A	423	HOH	0	-0.025	-0.010	9.704	0.015	0.015	0.000	0.000	0.000	0.000
206	A	427	HOH	0	0.063	0.037	20.521	0.006	0.006	0.000	0.000	0.000	0.000
207	A	428	HOH	0	-0.005	-0.016	5.043	0.096	0.096	0.000	0.000	0.000	0.000
208	A	437	HOH	0	0.001	-0.002	19.350	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	439	HOH	0	-0.033	-0.025	18.283	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	464	HOH	0	0.011	0.008	10.943	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	492	HOH	0	0.002	-0.002	20.034	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #212(A:201:W4Y )