FMO DATABASE

FMODB ID: 2222R

Calculation Name: 5RUL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4,6-dimethylpyrimidin-2-amine

ligand 3-letter code: 5ZE

PDB ID: 5RUL

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	-1801203.293251
FMO2-HF: Nuclear repulsion	1734935.165816
FMO2-HF: Total energy	-66268.127434
FMO2-MP2: Total energy	-66462.250574

3D Structure

Snapshot

Ligand structure

5ZE

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.
-32.969	-17.319	11.818	-7.659	-19.810	0.033

Interactive mode: IFIE and PIEDA for fragment #212(A:201:5ZE )

Summations of interaction energy for fragment #212(A:201:5ZE )

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.
-32.969	-17.319	11.818	-7.659	-19.81	-0.033

Interaction energy analysis for fragmet #212(A:201:5ZE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / 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	0.012	-0.006	23.948	0.003	0.003	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.015	-0.017	18.981	-0.026	-0.026	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.029	0.006	17.795	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.039	0.006	12.240	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.025	0.008	15.216	0.042	0.042	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.007	-0.008	14.835	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.053	-0.037	11.078	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.001	0.011	15.608	0.037	0.037	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.809	0.896	16.927	0.142	0.142	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.052	-0.015	15.311	0.005	0.005	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.033	0.005	19.511	0.013	0.013	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.854	-0.887	21.796	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.006	-0.009	19.823	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.006	0.016	15.288	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.037	0.024	15.629	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.020	0.010	11.119	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.835	0.903	10.477	0.961	0.961	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.059	-0.029	8.282	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.001	-0.012	7.095	0.068	0.068	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.799	-0.903	2.551	-21.633	-15.936	2.349	-3.459	-4.587	-0.049
21	A	23	ILE	0	0.013	-0.008	2.360	0.627	0.907	1.664	-0.452	-1.491	-0.001
22	A	24	VAL	0	0.009	0.004	3.780	1.083	1.519	0.004	-0.067	-0.373	0.000
23	A	25	GLU	-1	-0.820	-0.900	5.845	-1.435	-1.435	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.762	-0.841	7.191	-0.549	-0.549	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.014	-0.011	8.193	0.328	0.328	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.828	0.906	8.481	1.904	1.904	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.825	0.913	11.726	1.119	1.119	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.046	-0.032	12.878	0.098	0.098	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.876	0.964	13.761	0.518	0.518	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.004	0.018	11.968	0.069	0.069	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.031	-0.006	15.247	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.016	-0.014	13.581	0.034	0.034	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.009	0.010	8.083	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.004	-0.001	9.499	0.100	0.100	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.003	-0.021	7.270	0.305	0.305	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.007	0.014	6.729	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.051	0.050	8.256	0.489	0.489	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.005	-0.023	11.176	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.044	0.020	13.761	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.000	0.000	16.653	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.001	0.012	14.274	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.982	1.011	14.171	-0.779	-0.779	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.030	0.016	10.065	0.483	0.483	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.026	0.021	10.121	0.013	0.013	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.039	0.017	6.670	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.000	0.004	2.737	-2.667	-1.885	1.426	-1.016	-1.191	0.010
47	A	49	VAL	0	0.026	0.010	2.454	-2.516	-0.392	1.759	-0.324	-3.559	0.005
48	A	50	ALA	0	0.021	0.021	3.660	-2.523	-2.269	0.014	0.091	-0.360	0.001
49	A	51	GLY	0	0.001	0.014	6.565	-0.873	-0.873	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.005	0.012	2.813	-3.270	-1.724	1.486	-0.893	-2.139	0.006
51	A	53	LEU	0	0.040	0.009	4.379	-1.612	-1.315	0.000	-0.033	-0.264	0.000
52	A	54	ASN	0	0.053	-0.001	6.830	-0.397	-0.397	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.964	0.997	5.419	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.039	-0.007	7.415	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.053	-0.014	9.202	0.009	0.009	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.038	-0.027	11.578	0.053	0.053	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.001	0.005	12.285	0.128	0.128	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.033	0.027	13.806	0.044	0.044	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.007	0.012	9.870	0.100	0.100	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.056	-0.031	13.853	0.212	0.212	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.026	0.023	15.604	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.725	-0.838	16.795	0.154	0.154	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.007	-0.005	15.429	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.814	-0.896	17.808	0.491	0.491	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.821	-0.862	20.496	0.170	0.170	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.005	-0.016	19.844	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.039	-0.025	19.008	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.027	-0.001	22.323	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.037	-0.005	25.246	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.085	-0.048	23.738	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.028	0.027	24.897	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.048	-0.026	21.205	0.015	0.015	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.007	0.003	16.391	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.976	0.983	20.449	-0.238	-0.238	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.024	0.002	17.166	0.029	0.029	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.021	0.023	17.744	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.026	-0.007	18.912	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.014	-0.040	16.382	0.047	0.047	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.034	0.008	16.593	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.010	0.009	16.378	0.023	0.023	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.006	0.011	15.913	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.030	0.013	16.807	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.012	0.008	13.655	0.046	0.046	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.024	-0.029	13.686	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.028	-0.028	12.726	0.028	0.028	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.014	-0.017	8.659	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.013	-0.008	12.476	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.853	0.946	14.341	0.110	0.110	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.029	0.012	16.264	0.014	0.014	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.013	-0.002	11.241	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.030	0.005	12.751	0.042	0.042	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.053	0.005	11.909	0.207	0.207	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.011	-0.001	11.806	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.038	0.006	12.107	0.186	0.186	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.048	0.029	12.964	-0.123	-0.123	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.006	0.005	14.061	0.098	0.098	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.043	-0.025	11.248	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.071	0.029	13.365	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.059	-0.032	10.676	-0.175	-0.175	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.817	0.909	13.943	-0.931	-0.931	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.002	0.010	16.902	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.789	-0.843	16.391	0.656	0.656	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.817	-0.911	18.880	0.281	0.281	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.050	0.011	16.263	0.027	0.027	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.007	0.005	19.255	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.051	-0.028	19.433	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.032	-0.022	13.821	0.021	0.021	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.901	0.942	17.455	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.032	0.006	19.942	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.010	0.011	15.425	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.023	-0.005	12.201	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.802	-0.855	16.903	0.116	0.116	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.069	-0.026	16.887	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.040	-0.006	11.584	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.014	0.002	17.329	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.043	0.004	20.346	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.037	-0.025	17.930	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.871	-0.932	19.723	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.006	-0.010	16.768	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.037	0.023	13.336	0.009	0.009	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.016	0.015	8.515	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.024	-0.005	8.597	0.062	0.062	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.031	0.006	4.700	-0.264	-0.198	-0.001	-0.006	-0.060	0.000
124	A	126	LEU	0	0.039	0.013	6.556	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.002	0.009	8.160	0.377	0.377	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.025	-0.012	10.457	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.001	0.022	7.659	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.051	0.027	4.770	0.378	0.421	-0.001	-0.005	-0.037	0.000
129	A	131	ILE	0	0.036	0.003	4.289	-0.384	-0.217	-0.001	-0.008	-0.159	0.000
130	A	132	PHE	0	-0.062	-0.004	6.636	-0.163	-0.163	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.026	0.021	9.062	-0.166	-0.166	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.006	0.007	11.148	-0.127	-0.127	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.793	-0.898	11.715	0.202	0.202	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.019	-0.022	10.221	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.029	0.013	12.231	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.035	0.023	15.425	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.007	-0.022	11.849	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.015	-0.004	13.256	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.849	0.921	14.528	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.008	0.010	16.900	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.029	0.003	13.452	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.015	0.017	16.398	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.800	-0.894	18.972	0.046	0.046	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.122	-0.066	19.143	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.052	-0.013	16.177	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.919	0.965	19.624	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.038	0.004	19.367	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.019	0.002	19.170	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.016	0.002	13.067	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.029	0.027	12.796	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.017	-0.008	9.741	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.006	0.002	5.870	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.002	0.007	5.576	0.240	0.240	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.018	0.003	2.575	-3.168	0.046	3.016	-1.156	-5.073	-0.004
155	A	157	ASP	-1	-0.853	-0.923	4.805	-0.753	-0.632	-0.001	-0.010	-0.110	0.000
156	A	158	LYS	1	0.870	0.918	8.037	0.641	0.641	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.002	0.001	11.220	0.126	0.126	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.007	-0.011	8.223	0.080	0.080	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.014	-0.014	10.156	0.048	0.048	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.766	-0.860	11.633	-0.372	-0.372	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.949	0.990	14.589	0.024	0.024	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.042	-0.016	10.541	0.040	0.040	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.014	0.012	14.792	0.020	0.020	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.048	-0.034	17.024	0.020	0.020	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.099	-0.068	17.741	0.024	0.024	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.015	-0.003	17.822	0.024	0.024	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.885	-0.928	19.939	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	301	HOH	0	-0.011	-0.006	8.920	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	304	HOH	0	-0.065	-0.051	26.375	0.001	0.001	0.000	0.000	0.000	0.000
170	A	307	HOH	0	-0.031	-0.028	4.502	0.268	0.300	0.000	-0.003	-0.029	0.000
171	A	310	HOH	0	-0.032	-0.027	24.024	0.005	0.005	0.000	0.000	0.000	0.000
172	A	322	HOH	0	-0.007	-0.020	24.569	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	328	HOH	0	-0.075	-0.061	21.207	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	339	HOH	0	-0.021	-0.023	23.808	0.005	0.005	0.000	0.000	0.000	0.000
175	A	346	HOH	0	-0.044	-0.034	11.774	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	351	HOH	0	-0.052	-0.039	5.810	0.155	0.155	0.000	0.000	0.000	0.000
177	A	352	HOH	0	0.028	0.003	9.676	0.044	0.044	0.000	0.000	0.000	0.000
178	A	353	HOH	0	-0.012	-0.014	22.733	0.005	0.005	0.000	0.000	0.000	0.000
179	A	356	HOH	0	-0.014	-0.036	14.470	0.036	0.036	0.000	0.000	0.000	0.000
180	A	357	HOH	0	-0.059	-0.037	24.611	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	359	HOH	0	0.007	-0.007	23.150	0.003	0.003	0.000	0.000	0.000	0.000
182	A	361	HOH	0	-0.011	-0.014	7.895	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	362	HOH	0	-0.006	-0.010	11.188	0.041	0.041	0.000	0.000	0.000	0.000
184	A	364	HOH	0	-0.065	-0.052	9.590	0.060	0.060	0.000	0.000	0.000	0.000
185	A	372	HOH	0	-0.022	-0.006	11.843	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	374	HOH	0	-0.027	-0.017	21.095	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	377	HOH	0	0.014	0.001	19.037	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	379	HOH	0	-0.030	-0.038	14.240	0.046	0.046	0.000	0.000	0.000	0.000
189	A	383	HOH	0	-0.029	-0.022	9.071	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	390	HOH	0	-0.018	-0.024	5.116	0.081	0.081	0.000	0.000	0.000	0.000
191	A	392	HOH	0	-0.007	-0.015	18.170	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	398	HOH	0	-0.009	0.000	6.794	0.391	0.391	0.000	0.000	0.000	0.000
193	A	399	HOH	0	-0.018	-0.026	14.757	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	400	HOH	0	0.026	0.015	13.389	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	404	HOH	0	-0.020	-0.021	21.913	0.004	0.004	0.000	0.000	0.000	0.000
196	A	405	HOH	0	-0.004	-0.005	22.611	0.001	0.001	0.000	0.000	0.000	0.000
197	A	406	HOH	0	-0.015	-0.012	9.622	0.002	0.002	0.000	0.000	0.000	0.000
198	A	408	HOH	0	0.019	0.008	6.856	0.569	0.569	0.000	0.000	0.000	0.000
199	A	410	HOH	0	0.004	-0.001	19.780	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	414	HOH	0	-0.022	-0.040	25.509	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	419	HOH	0	-0.028	-0.018	24.439	0.005	0.005	0.000	0.000	0.000	0.000
202	A	422	HOH	0	-0.019	-0.019	17.249	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	423	HOH	0	0.025	0.011	20.743	0.007	0.007	0.000	0.000	0.000	0.000
204	A	428	HOH	0	0.012	-0.010	11.529	0.039	0.039	0.000	0.000	0.000	0.000
205	A	430	HOH	0	-0.060	-0.057	15.501	0.018	0.018	0.000	0.000	0.000	0.000
206	A	435	HOH	0	-0.008	-0.011	24.553	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	457	HOH	0	-0.035	-0.025	17.798	0.005	0.005	0.000	0.000	0.000	0.000
208	A	461	HOH	0	-0.021	-0.023	4.906	0.838	0.871	0.000	-0.001	-0.032	0.000
209	A	463	HOH	0	-0.004	-0.005	23.603	0.003	0.003	0.000	0.000	0.000	0.000
210	A	466	HOH	0	0.024	0.019	2.682	-0.742	-0.184	0.104	-0.317	-0.346	-0.001
211	A	498	HOH	0	-0.034	-0.027	9.223	-0.064	-0.064	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #212(A:201:5ZE )