FMO DATABASE

FMODB ID: Q18QY

Calculation Name: 5RUL-B-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: 5ZE

PDB ID: 5RUL

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	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1785621.78422
FMO2-HF: Nuclear repulsion	1719239.550564
FMO2-HF: Total energy	-66382.233656
FMO2-MP2: Total energy	-66575.823801

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.
-1.88	0.762	-0.003	-1.198	-1.441	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 : 0.005 / q_NPA : 0.005

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	0.038	0.012	3.587	-0.803	1.839	-0.003	-1.198	-1.441	0.006
4	B	4	ASN	0	-0.003	-0.009	5.931	-0.599	-0.599	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.022	0.020	8.179	-0.248	-0.248	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.017	-0.015	10.129	0.121	0.121	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.016	-0.001	13.878	-0.049	-0.049	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.021	0.008	15.830	0.049	0.049	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.079	-0.060	16.569	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.020	0.023	20.937	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.850	0.920	22.956	0.189	0.189	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.040	-0.008	24.936	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.036	-0.005	26.513	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.870	-0.944	25.398	-0.157	-0.157	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.048	-0.023	22.433	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.021	0.023	22.262	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.000	0.003	20.621	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.011	0.009	22.669	0.021	0.021	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.840	0.902	17.845	0.082	0.082	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.042	-0.011	22.779	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.007	-0.012	19.897	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.815	-0.892	20.957	0.097	0.097	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.037	0.005	18.655	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.020	0.018	17.383	0.027	0.027	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.815	-0.897	16.098	0.188	0.188	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.776	-0.856	15.071	-0.066	-0.066	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.002	0.001	13.318	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.842	0.909	11.371	-0.140	-0.140	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.772	0.881	10.346	0.130	0.130	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.070	-0.030	9.533	-0.067	-0.067	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.956	0.997	5.111	-0.454	-0.454	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.020	0.028	7.910	0.157	0.157	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.012	0.002	10.186	0.241	0.241	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.013	-0.012	10.903	0.027	0.027	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.007	0.006	14.603	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.016	-0.008	16.577	0.011	0.011	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.009	-0.025	20.360	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.012	0.019	22.778	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.028	0.029	26.051	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.024	0.001	27.807	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.026	0.007	30.502	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.034	0.014	32.442	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.035	-0.006	26.421	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.862	0.940	28.937	-0.103	-0.103	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.000	-0.001	25.610	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.034	0.025	28.363	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.021	0.001	30.315	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.007	0.000	28.943	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.064	0.026	22.991	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.015	0.020	24.116	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.011	0.008	24.939	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.040	-0.031	23.464	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.016	0.001	18.725	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.062	0.018	20.712	0.037	0.037	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.931	0.971	22.733	-0.109	-0.109	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.013	0.022	18.429	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.039	-0.011	17.820	0.025	0.025	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.022	-0.016	19.645	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.019	-0.010	22.733	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.052	0.040	20.383	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.036	0.037	19.664	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.042	-0.033	22.355	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.003	0.005	25.325	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.728	-0.845	20.506	0.286	0.286	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.023	-0.020	24.700	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.817	-0.891	26.514	0.112	0.112	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.913	-0.943	27.334	0.151	0.151	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.044	0.006	26.056	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.034	-0.017	28.328	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.027	0.002	31.656	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.037	-0.009	30.154	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.089	-0.055	28.651	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.020	0.004	32.405	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.057	-0.033	32.622	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.027	-0.013	27.672	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.999	0.992	32.202	-0.054	-0.054	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.024	0.000	32.638	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.001	0.009	32.055	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.006	0.022	29.995	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.050	-0.053	24.781	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.011	0.025	24.709	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.013	0.014	18.228	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.003	0.009	20.014	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.034	0.013	16.352	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.020	0.022	14.457	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.037	-0.030	14.749	0.017	0.017	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.042	-0.032	12.536	0.095	0.095	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.026	-0.005	12.610	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.036	0.020	10.895	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.916	0.988	9.536	-0.760	-0.760	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.016	-0.003	11.404	-0.031	-0.031	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.031	-0.015	15.045	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.030	0.003	18.017	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.050	0.007	20.586	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.005	-0.002	23.742	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.024	0.015	26.323	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.031	0.017	30.002	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.001	0.014	31.673	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.005	0.006	34.624	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.088	0.043	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.046	-0.020	37.386	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.763	0.879	36.289	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.003	0.010	41.057	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.819	-0.863	36.838	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.819	-0.915	40.537	0.014	0.014	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.031	0.001	36.477	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.032	-0.018	37.379	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.022	0.005	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.035	-0.018	31.383	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.878	0.932	31.831	0.012	0.012	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.022	0.011	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.028	0.010	29.735	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.024	-0.014	26.291	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.872	-0.916	26.575	0.007	0.007	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.024	-0.006	24.942	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.027	-0.009	22.235	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.038	-0.016	21.624	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.038	0.005	22.116	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.005	0.003	17.205	0.032	0.032	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.835	-0.899	15.555	-0.098	-0.098	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.017	-0.013	12.747	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.011	0.025	15.172	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.007	0.013	14.716	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.006	-0.008	17.093	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.001	0.015	20.696	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.007	0.002	23.839	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.020	0.021	25.847	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.014	-0.024	28.739	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.014	0.024	29.930	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.038	0.018	31.698	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.002	-0.006	31.341	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.069	-0.023	30.678	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.028	0.011	34.515	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.019	-0.001	34.748	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.817	-0.913	35.821	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.032	-0.023	32.247	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.014	-0.001	32.659	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.059	0.034	34.580	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.028	-0.032	30.657	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.020	-0.010	28.310	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.821	0.878	30.816	0.031	0.031	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.020	0.015	31.841	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.011	0.008	26.455	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.006	0.005	28.383	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.765	-0.833	29.592	-0.040	-0.040	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.113	-0.063	29.167	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.058	-0.018	23.407	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.919	0.968	25.404	0.024	0.024	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.015	0.020	19.863	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.034	-0.010	17.566	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.039	0.015	18.376	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.018	-0.008	16.550	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.021	-0.002	19.433	0.032	0.032	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.003	-0.003	19.883	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.017	-0.012	21.972	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.017	0.008	24.573	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.792	-0.892	26.103	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.871	0.917	29.023	0.038	0.038	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.012	-0.027	30.052	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.007	0.004	30.522	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.015	-0.015	25.469	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.763	-0.858	29.852	-0.045	-0.045	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.943	1.008	32.681	0.008	0.008	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.035	0.005	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.035	0.005	28.887	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.069	-0.040	31.777	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.016	-0.026	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.009	0.005	31.258	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.913	-0.932	34.166	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	204	HOH	0	-0.066	-0.046	11.843	0.040	0.040	0.000	0.000	0.000	0.000
171	B	218	HOH	0	-0.006	-0.012	33.697	0.001	0.001	0.000	0.000	0.000	0.000
172	B	226	HOH	0	-0.039	-0.031	38.789	0.001	0.001	0.000	0.000	0.000	0.000
173	B	235	HOH	0	-0.034	-0.029	11.414	-0.025	-0.025	0.000	0.000	0.000	0.000
174	B	242	HOH	0	-0.043	-0.033	27.651	0.000	0.000	0.000	0.000	0.000	0.000
175	B	248	HOH	0	-0.050	-0.050	33.923	0.002	0.002	0.000	0.000	0.000	0.000
176	B	250	HOH	0	-0.041	-0.030	34.857	0.001	0.001	0.000	0.000	0.000	0.000
177	B	251	HOH	0	-0.024	-0.034	13.697	0.002	0.002	0.000	0.000	0.000	0.000
178	B	252	HOH	0	-0.011	-0.013	28.454	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	254	HOH	0	-0.035	-0.029	31.119	0.002	0.002	0.000	0.000	0.000	0.000
180	B	256	HOH	0	0.016	0.004	24.063	0.006	0.006	0.000	0.000	0.000	0.000
181	B	261	HOH	0	-0.011	-0.035	19.449	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	263	HOH	0	-0.021	-0.022	22.828	0.004	0.004	0.000	0.000	0.000	0.000
183	B	273	HOH	0	-0.022	-0.008	27.479	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	274	HOH	0	0.023	0.000	29.531	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	277	HOH	0	-0.030	-0.029	23.038	0.006	0.006	0.000	0.000	0.000	0.000
186	B	280	HOH	0	-0.023	-0.023	28.395	0.001	0.001	0.000	0.000	0.000	0.000
187	B	281	HOH	0	-0.033	-0.030	22.902	0.001	0.001	0.000	0.000	0.000	0.000
188	B	282	HOH	0	-0.069	-0.052	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	285	HOH	0	0.000	-0.003	22.171	0.004	0.004	0.000	0.000	0.000	0.000
190	B	290	HOH	0	-0.019	-0.030	12.494	0.032	0.032	0.000	0.000	0.000	0.000
191	B	292	HOH	0	0.022	0.014	28.041	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	296	HOH	0	-0.017	-0.011	15.356	0.015	0.015	0.000	0.000	0.000	0.000
193	B	297	HOH	0	-0.084	-0.062	37.085	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	302	HOH	0	0.008	-0.014	27.959	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	308	HOH	0	-0.041	-0.032	34.008	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	312	HOH	0	0.035	0.024	33.721	0.002	0.002	0.000	0.000	0.000	0.000
197	B	316	HOH	0	-0.020	-0.002	29.501	0.003	0.003	0.000	0.000	0.000	0.000
198	B	319	HOH	0	0.002	0.003	31.659	0.003	0.003	0.000	0.000	0.000	0.000
199	B	326	HOH	0	-0.001	-0.020	15.846	0.019	0.019	0.000	0.000	0.000	0.000
200	B	330	HOH	0	0.003	-0.013	34.711	0.002	0.002	0.000	0.000	0.000	0.000
201	B	332	HOH	0	0.018	0.008	30.077	0.002	0.002	0.000	0.000	0.000	0.000
202	B	335	HOH	0	0.028	0.018	31.760	0.001	0.001	0.000	0.000	0.000	0.000
203	B	341	HOH	0	0.016	0.006	28.396	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	350	HOH	0	0.006	-0.004	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	354	HOH	0	-0.015	-0.027	28.634	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	363	HOH	0	-0.029	-0.020	28.903	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )