FMO DATABASE

FMODB ID: 2KY7R

Calculation Name: 7CZ4-B-Xray89

Preferred Name:

Target Type:

Ligand Name: adenosine-5-diphosphoribose

ligand 3-letter code: APR

PDB ID: 7CZ4

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

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	191
LigandCharge	APR=-2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1806203.104342
FMO2-HF: Nuclear repulsion	1739593.026026
FMO2-HF: Total energy	-66610.078316
FMO2-MP2: Total energy	-66803.566027

3D Structure

Snapshot

Ligand structure

APR

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.
-497.225	-519.259	236.851	-92.039	-122.779	-0.310

Interactive mode: IFIE and PIEDA for fragment #191(B:201:APR )

Summations of interaction energy for fragment #191(B:201:APR )

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.
-497.225	-519.259	236.851	-92.039	-122.779	0.31

Interaction energy analysis for fragmet #191(B:201:APR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.688 / q_NPA : -1.820

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	B	4	ASN	0	0.038	0.000	15.702	1.397	1.397	0.000	0.000	0.000	0.000
2	B	5	SER	0	-0.025	-0.008	16.325	-0.352	-0.352	0.000	0.000	0.000	0.000
3	B	6	PHE	0	0.043	0.029	10.211	0.353	0.353	0.000	0.000	0.000	0.000
4	B	7	SER	0	0.007	-0.007	12.853	-1.971	-1.971	0.000	0.000	0.000	0.000
5	B	8	GLY	0	-0.004	-0.002	12.270	1.493	1.493	0.000	0.000	0.000	0.000
6	B	9	TYR	0	-0.044	-0.018	7.385	0.236	0.236	0.000	0.000	0.000	0.000
7	B	10	LEU	0	0.027	0.031	12.371	-1.815	-1.815	0.000	0.000	0.000	0.000
8	B	11	LYS	1	0.820	0.901	13.633	-24.928	-24.928	0.000	0.000	0.000	0.000
9	B	12	LEU	0	-0.014	0.006	11.863	-0.467	-0.467	0.000	0.000	0.000	0.000
10	B	13	THR	0	0.033	0.011	16.347	-0.686	-0.686	0.000	0.000	0.000	0.000
11	B	14	ASP	-1	-0.913	-0.957	18.548	24.748	24.748	0.000	0.000	0.000	0.000
12	B	15	ASN	0	-0.033	-0.026	16.491	-1.085	-1.085	0.000	0.000	0.000	0.000
13	B	16	VAL	0	0.029	0.028	11.962	1.652	1.652	0.000	0.000	0.000	0.000
14	B	17	TYR	0	-0.002	-0.003	12.225	-2.244	-2.244	0.000	0.000	0.000	0.000
15	B	18	ILE	0	0.012	0.024	8.092	3.202	3.202	0.000	0.000	0.000	0.000
16	B	19	LYS	1	0.826	0.880	7.613	-38.633	-38.633	0.000	0.000	0.000	0.000
17	B	20	ASN	0	-0.063	-0.026	6.176	0.720	0.720	0.000	0.000	0.000	0.000
18	B	21	ALA	0	0.013	-0.007	4.676	-4.099	-3.925	-0.001	-0.020	-0.153	0.000
19	B	22	ASP	-1	-0.776	-0.877	1.755	44.076	42.155	13.374	-5.796	-5.656	-0.048
20	B	23	ILE	0	0.032	-0.002	1.958	-16.474	-19.459	13.261	-3.978	-6.298	0.024
21	B	24	VAL	0	-0.002	-0.003	2.963	-7.099	-5.972	0.035	-0.377	-0.785	0.003
22	B	25	GLU	-1	-0.840	-0.911	4.809	31.428	31.428	0.000	0.000	0.000	0.000
23	B	26	GLU	-1	-0.837	-0.907	6.593	33.248	33.248	0.000	0.000	0.000	0.000
24	B	27	ALA	0	0.015	0.004	7.502	-2.760	-2.760	0.000	0.000	0.000	0.000
25	B	28	LYS	1	0.818	0.909	8.234	-39.637	-39.637	0.000	0.000	0.000	0.000
26	B	29	LYS	1	0.834	0.908	9.806	-35.925	-35.925	0.000	0.000	0.000	0.000
27	B	30	VAL	0	-0.039	-0.021	11.460	-1.512	-1.512	0.000	0.000	0.000	0.000
28	B	31	LYS	1	0.857	0.940	13.089	-31.000	-31.000	0.000	0.000	0.000	0.000
29	B	32	PRO	0	-0.010	0.013	11.226	-1.517	-1.517	0.000	0.000	0.000	0.000
30	B	33	THR	0	0.034	0.005	14.533	-0.204	-0.204	0.000	0.000	0.000	0.000
31	B	34	VAL	0	0.009	0.012	13.835	-0.200	-0.200	0.000	0.000	0.000	0.000
32	B	35	VAL	0	-0.002	0.011	8.550	0.330	0.330	0.000	0.000	0.000	0.000
33	B	36	VAL	0	-0.023	-0.014	7.817	-0.805	-0.805	0.000	0.000	0.000	0.000
34	B	37	ASN	0	-0.023	-0.037	5.167	12.616	12.616	0.000	0.000	0.000	0.000
35	B	38	ALA	0	0.006	0.017	2.506	-9.169	-7.199	2.355	-1.800	-2.524	0.022
36	B	39	ALA	0	-0.003	0.002	2.426	-2.379	1.647	1.613	-2.134	-3.505	-0.027
37	B	40	ASN	0	0.020	0.031	1.649	-15.494	-25.300	27.842	-10.796	-7.240	-0.058
38	B	41	VAL	0	0.025	0.002	3.549	-1.802	-1.601	0.025	-0.019	-0.208	0.000
39	B	42	TYR	0	-0.009	-0.005	5.995	-3.253	-3.253	0.000	0.000	0.000	0.000
40	B	43	LEU	0	-0.017	-0.001	5.523	-1.211	-1.211	0.000	0.000	0.000	0.000
41	B	44	LYS	1	0.828	0.911	4.818	-39.874	-39.874	0.000	0.000	0.000	0.000
42	B	45	HIS	0	0.024	0.011	2.906	8.485	10.724	0.448	-1.096	-1.592	0.002
43	B	46	GLY	0	0.011	0.012	2.931	-7.617	-5.935	0.118	-0.701	-1.099	0.007
44	B	47	GLY	0	-0.015	-0.021	2.819	-3.287	-1.479	0.241	-0.748	-1.301	-0.003
45	B	48	GLY	0	0.080	0.063	1.601	-15.546	-24.176	25.304	-10.604	-6.070	-0.032
46	B	49	VAL	0	0.005	-0.003	1.780	-41.818	-44.012	16.536	-4.025	-10.317	0.067
47	B	50	ALA	0	0.026	0.033	2.423	-27.338	-24.071	1.449	-1.952	-2.763	0.013
48	B	51	GLY	0	0.028	0.008	3.022	-12.349	-11.910	0.008	-0.183	-0.264	0.000
49	B	52	ALA	0	-0.076	-0.034	3.170	-9.893	-9.260	0.065	-0.151	-0.547	0.000
50	B	53	LEU	0	0.025	-0.005	4.962	-8.127	-7.955	-0.001	-0.005	-0.166	0.000
51	B	54	ASN	0	0.027	0.004	7.160	-7.360	-7.360	0.000	0.000	0.000	0.000
52	B	55	LYS	1	0.924	0.963	7.062	-57.445	-57.445	0.000	0.000	0.000	0.000
53	B	56	ALA	0	-0.009	0.016	7.664	-3.496	-3.496	0.000	0.000	0.000	0.000
54	B	57	THR	0	-0.029	-0.005	9.724	-2.337	-2.337	0.000	0.000	0.000	0.000
55	B	58	ASN	0	-0.056	-0.043	12.742	-1.734	-1.734	0.000	0.000	0.000	0.000
56	B	59	ASN	0	-0.007	0.003	11.774	0.417	0.417	0.000	0.000	0.000	0.000
57	B	60	ALA	0	0.048	0.033	13.344	-0.526	-0.526	0.000	0.000	0.000	0.000
58	B	61	MET	0	0.027	0.025	9.404	1.247	1.247	0.000	0.000	0.000	0.000
59	B	62	GLN	0	-0.011	0.001	7.365	3.329	3.329	0.000	0.000	0.000	0.000
60	B	63	VAL	0	0.006	0.009	10.350	-0.837	-0.837	0.000	0.000	0.000	0.000
61	B	64	GLU	-1	-0.737	-0.857	13.501	32.866	32.866	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.031	-0.033	9.205	0.901	0.901	0.000	0.000	0.000	0.000
63	B	66	ASP	-1	-0.784	-0.867	10.973	34.820	34.820	0.000	0.000	0.000	0.000
64	B	67	ASP	-1	-0.876	-0.919	12.660	25.884	25.884	0.000	0.000	0.000	0.000
65	B	68	TYR	0	-0.005	0.000	12.482	-0.935	-0.935	0.000	0.000	0.000	0.000
66	B	69	ILE	0	0.002	-0.005	9.940	-0.750	-0.750	0.000	0.000	0.000	0.000
67	B	70	ALA	0	-0.003	0.017	13.424	-0.991	-0.991	0.000	0.000	0.000	0.000
68	B	71	THR	0	-0.050	-0.020	16.292	-1.635	-1.635	0.000	0.000	0.000	0.000
69	B	72	ASN	0	-0.093	-0.053	15.995	-1.647	-1.647	0.000	0.000	0.000	0.000
70	B	73	GLY	0	0.014	0.020	15.104	-0.227	-0.227	0.000	0.000	0.000	0.000
71	B	74	PRO	0	-0.059	-0.042	10.599	1.181	1.181	0.000	0.000	0.000	0.000
72	B	75	LEU	0	0.016	0.015	8.797	-1.490	-1.490	0.000	0.000	0.000	0.000
73	B	76	LYS	1	0.920	0.944	11.060	-30.193	-30.193	0.000	0.000	0.000	0.000
74	B	77	VAL	0	0.040	0.020	8.304	1.882	1.882	0.000	0.000	0.000	0.000
75	B	78	GLY	0	-0.011	0.001	9.270	-3.292	-3.292	0.000	0.000	0.000	0.000
76	B	79	GLY	0	-0.050	-0.017	10.864	-2.006	-2.006	0.000	0.000	0.000	0.000
77	B	80	SER	0	-0.030	-0.040	10.254	3.319	3.319	0.000	0.000	0.000	0.000
78	B	81	CYS	0	-0.052	0.004	11.823	-2.190	-2.190	0.000	0.000	0.000	0.000
79	B	82	VAL	0	0.010	0.004	12.601	2.735	2.735	0.000	0.000	0.000	0.000
80	B	83	LEU	0	-0.012	-0.004	11.239	-1.660	-1.660	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.027	0.019	14.908	0.189	0.189	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.005	0.006	14.354	2.346	2.346	0.000	0.000	0.000	0.000
83	B	86	HIS	0	-0.023	-0.023	13.923	-0.336	-0.336	0.000	0.000	0.000	0.000
84	B	87	ASN	0	-0.049	-0.040	12.259	-0.880	-0.880	0.000	0.000	0.000	0.000
85	B	88	LEU	0	-0.020	-0.014	8.425	-0.585	-0.585	0.000	0.000	0.000	0.000
86	B	89	ALA	0	0.047	0.029	12.088	0.467	0.467	0.000	0.000	0.000	0.000
87	B	90	LYS	1	0.873	0.967	14.393	-26.818	-26.818	0.000	0.000	0.000	0.000
88	B	91	HIS	0	-0.005	-0.013	16.734	-2.001	-2.001	0.000	0.000	0.000	0.000
89	B	92	CYS	0	0.010	-0.004	10.249	2.720	2.720	0.000	0.000	0.000	0.000
90	B	93	LEU	0	-0.042	0.008	12.109	-1.990	-1.990	0.000	0.000	0.000	0.000
91	B	94	HIS	0	0.062	0.018	8.029	8.834	8.834	0.000	0.000	0.000	0.000
92	B	95	VAL	0	0.010	-0.007	7.756	-5.181	-5.181	0.000	0.000	0.000	0.000
93	B	96	VAL	0	-0.033	0.007	5.147	8.975	8.975	0.000	0.000	0.000	0.000
94	B	97	GLY	0	0.056	0.028	4.783	-8.250	-8.172	-0.001	-0.015	-0.062	0.000
95	B	98	PRO	0	-0.021	-0.004	5.648	0.573	0.665	-0.001	-0.011	-0.080	0.000
96	B	99	ASN	0	0.024	0.010	4.513	10.693	10.953	-0.001	-0.020	-0.240	0.000
97	B	100	VAL	0	0.040	0.019	6.671	-8.209	-8.209	0.000	0.000	0.000	0.000
98	B	101	ASN	0	-0.047	-0.015	6.457	-12.194	-12.194	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.865	0.928	6.982	-57.491	-57.491	0.000	0.000	0.000	0.000
100	B	103	GLY	0	-0.008	0.002	9.883	-3.231	-3.231	0.000	0.000	0.000	0.000
101	B	104	GLU	-1	-0.841	-0.890	8.264	52.347	52.347	0.000	0.000	0.000	0.000
102	B	105	ASP	-1	-0.773	-0.876	11.700	37.968	37.968	0.000	0.000	0.000	0.000
103	B	106	ILE	0	0.057	0.018	9.247	2.334	2.334	0.000	0.000	0.000	0.000
104	B	107	GLN	0	-0.039	-0.030	11.573	1.307	1.307	0.000	0.000	0.000	0.000
105	B	108	LEU	0	-0.022	-0.009	10.922	-0.824	-0.824	0.000	0.000	0.000	0.000
106	B	109	LEU	0	-0.019	-0.014	6.739	1.852	1.852	0.000	0.000	0.000	0.000
107	B	110	LYS	1	0.914	0.955	9.753	-32.471	-32.471	0.000	0.000	0.000	0.000
108	B	111	SER	0	0.024	0.009	12.753	-0.890	-0.890	0.000	0.000	0.000	0.000
109	B	112	ALA	0	-0.005	0.001	8.072	-0.536	-0.536	0.000	0.000	0.000	0.000
110	B	113	TYR	0	0.045	-0.002	6.612	-0.158	-0.158	0.000	0.000	0.000	0.000
111	B	114	GLU	-1	-0.890	-0.948	11.560	31.071	31.071	0.000	0.000	0.000	0.000
112	B	115	ASN	0	-0.010	0.008	11.743	-4.780	-4.780	0.000	0.000	0.000	0.000
113	B	116	PHE	0	0.044	0.001	8.288	-0.864	-0.864	0.000	0.000	0.000	0.000
114	B	117	ASN	0	-0.040	-0.010	14.571	-2.077	-2.077	0.000	0.000	0.000	0.000
115	B	118	GLN	0	-0.014	0.025	17.510	-2.792	-2.792	0.000	0.000	0.000	0.000
116	B	119	HIS	0	0.005	-0.007	16.496	-1.204	-1.204	0.000	0.000	0.000	0.000
117	B	120	GLU	-1	-0.875	-0.932	18.265	26.565	26.565	0.000	0.000	0.000	0.000
118	B	121	VAL	0	-0.021	-0.027	14.717	-0.035	-0.035	0.000	0.000	0.000	0.000
119	B	122	LEU	0	-0.068	-0.019	12.464	0.752	0.752	0.000	0.000	0.000	0.000
120	B	123	LEU	0	-0.025	0.010	6.448	-0.383	-0.383	0.000	0.000	0.000	0.000
121	B	124	ALA	0	0.037	0.014	7.718	1.610	1.610	0.000	0.000	0.000	0.000
122	B	125	PRO	0	0.018	0.023	2.836	-4.529	-2.463	0.391	-0.628	-1.829	0.005
123	B	126	LEU	0	-0.008	-0.003	2.472	-8.386	-5.954	0.620	-0.780	-2.271	0.003
124	B	127	LEU	0	0.020	0.006	2.523	6.689	9.727	1.600	-1.717	-2.921	-0.024
125	B	128	SER	0	0.051	0.003	2.548	-19.802	-16.749	2.284	-2.442	-2.895	0.027
126	B	129	ALA	0	-0.036	0.003	2.183	-4.998	-4.285	4.558	-0.584	-4.687	-0.003
127	B	130	GLY	0	0.014	0.000	1.847	-26.699	-31.413	18.374	-6.692	-6.969	0.039
128	B	131	ILE	0	-0.052	-0.034	1.786	-43.623	-46.973	15.717	-2.181	-10.187	0.065
129	B	132	PHE	0	-0.069	-0.034	1.985	-51.815	-47.206	16.060	-6.664	-14.005	0.043
130	B	133	GLY	0	0.037	0.021	3.757	-19.487	-19.056	0.020	-0.012	-0.439	0.002
131	B	134	ALA	0	-0.017	-0.004	4.964	-12.041	-11.975	-0.001	-0.006	-0.059	0.000
132	B	135	ASP	-1	-0.832	-0.932	6.146	51.859	51.859	0.000	0.000	0.000	0.000
133	B	136	PRO	0	-0.010	-0.017	3.935	-0.887	-0.498	0.002	-0.081	-0.309	0.000
134	B	137	ILE	0	0.019	0.007	5.793	-1.083	-1.040	-0.001	0.000	-0.043	0.000
135	B	138	HIS	0	0.003	0.000	9.145	-3.067	-3.067	0.000	0.000	0.000	0.000
136	B	139	SER	0	-0.019	-0.031	5.743	-3.832	-3.832	0.000	0.000	0.000	0.000
137	B	140	LEU	0	0.007	-0.001	7.917	-1.499	-1.499	0.000	0.000	0.000	0.000
138	B	141	ARG	1	0.843	0.902	9.002	-34.732	-34.732	0.000	0.000	0.000	0.000
139	B	142	VAL	0	0.037	0.027	11.077	-2.082	-2.082	0.000	0.000	0.000	0.000
140	B	143	CYS	0	-0.067	-0.003	9.200	-2.232	-2.232	0.000	0.000	0.000	0.000
141	B	144	VAL	0	0.027	0.005	11.347	-2.217	-2.217	0.000	0.000	0.000	0.000
142	B	145	ASP	-1	-0.788	-0.839	14.258	30.308	30.308	0.000	0.000	0.000	0.000
143	B	146	THR	0	-0.104	-0.049	14.230	-2.304	-2.304	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.083	-0.035	12.400	-1.222	-1.222	0.000	0.000	0.000	0.000
145	B	148	ARG	1	0.951	0.980	15.677	-29.543	-29.543	0.000	0.000	0.000	0.000
146	B	149	THR	0	-0.007	0.016	17.218	-1.002	-1.002	0.000	0.000	0.000	0.000
147	B	150	ASN	0	-0.030	-0.012	16.283	0.699	0.699	0.000	0.000	0.000	0.000
148	B	151	VAL	0	0.041	0.029	10.448	1.064	1.064	0.000	0.000	0.000	0.000
149	B	152	TYR	0	-0.012	-0.011	9.866	-1.266	-1.266	0.000	0.000	0.000	0.000
150	B	153	LEU	0	0.019	-0.018	6.743	2.864	2.864	0.000	0.000	0.000	0.000
151	B	154	ALA	0	-0.010	-0.011	3.140	-4.734	-4.207	0.034	-0.128	-0.433	0.000
152	B	155	VAL	0	0.003	0.006	2.560	6.753	9.691	1.478	-1.640	-2.776	-0.015
153	B	156	PHE	0	0.019	0.004	2.416	-15.479	-11.857	6.088	-2.737	-6.973	0.023
154	B	157	ASP	-1	-0.811	-0.902	3.783	40.006	40.542	0.101	0.042	-0.678	0.002
155	B	158	LYS	1	0.869	0.922	6.295	-34.079	-34.079	0.000	0.000	0.000	0.000
156	B	159	ASN	0	0.010	0.002	9.187	-2.950	-2.950	0.000	0.000	0.000	0.000
157	B	160	LEU	0	-0.031	-0.021	2.753	-2.407	-1.468	0.174	-0.298	-0.816	0.000
158	B	161	TYR	0	-0.035	-0.019	6.903	-1.351	-1.351	0.000	0.000	0.000	0.000
159	B	162	ASP	-1	-0.779	-0.896	7.936	32.381	32.381	0.000	0.000	0.000	0.000
160	B	163	LYS	1	0.946	0.999	8.885	-44.074	-44.074	0.000	0.000	0.000	0.000
161	B	164	LEU	0	-0.034	-0.003	5.245	-1.040	-1.040	0.000	0.000	0.000	0.000
162	B	165	VAL	0	0.013	0.001	9.818	-1.542	-1.542	0.000	0.000	0.000	0.000
163	B	166	SER	0	0.003	-0.008	12.790	-1.099	-1.099	0.000	0.000	0.000	0.000
164	B	167	SER	0	-0.091	-0.059	12.384	-1.138	-1.138	0.000	0.000	0.000	0.000
165	B	168	PHE	0	-0.091	-0.044	13.261	-0.440	-0.440	0.000	0.000	0.000	0.000
166	B	169	LEU	-1	-0.960	-0.959	15.184	25.042	25.042	0.000	0.000	0.000	0.000
167	B	301	HOH	0	-0.064	-0.045	15.240	-0.423	-0.423	0.000	0.000	0.000	0.000
168	B	304	HOH	0	-0.051	-0.036	18.104	0.057	0.057	0.000	0.000	0.000	0.000
169	B	305	HOH	0	-0.034	-0.028	7.376	0.804	0.804	0.000	0.000	0.000	0.000
170	B	306	HOH	0	-0.053	-0.051	15.845	0.748	0.748	0.000	0.000	0.000	0.000
171	B	307	HOH	0	-0.065	-0.049	17.456	-0.626	-0.626	0.000	0.000	0.000	0.000
172	B	308	HOH	0	-0.026	-0.027	22.721	-0.322	-0.322	0.000	0.000	0.000	0.000
173	B	309	HOH	0	-0.065	-0.056	11.311	0.815	0.815	0.000	0.000	0.000	0.000
174	B	310	HOH	0	-0.034	-0.022	1.739	-19.060	-24.170	12.101	-4.547	-2.443	0.051
175	B	311	HOH	0	0.029	0.016	10.485	2.056	2.056	0.000	0.000	0.000	0.000
176	B	312	HOH	0	0.005	-0.035	1.695	-24.423	-43.609	35.925	-10.494	-6.245	0.058
177	B	313	HOH	0	-0.008	-0.006	17.699	-0.690	-0.690	0.000	0.000	0.000	0.000
178	B	314	HOH	0	-0.011	-0.027	1.895	-11.208	-13.118	6.615	-2.524	-2.182	0.032
179	B	315	HOH	0	-0.044	-0.034	17.547	-0.349	-0.349	0.000	0.000	0.000	0.000
180	B	316	HOH	0	-0.041	-0.037	15.236	-0.850	-0.850	0.000	0.000	0.000	0.000
181	B	317	HOH	0	0.010	0.010	22.524	-0.337	-0.337	0.000	0.000	0.000	0.000
182	B	318	HOH	0	0.014	-0.006	5.360	-0.040	-0.040	0.000	0.000	0.000	0.000
183	B	319	HOH	0	0.038	0.027	20.102	0.543	0.543	0.000	0.000	0.000	0.000
184	B	320	HOH	0	-0.025	-0.022	21.669	-0.098	-0.098	0.000	0.000	0.000	0.000
185	B	322	HOH	0	0.000	-0.013	19.441	-0.150	-0.150	0.000	0.000	0.000	0.000
186	B	324	HOH	0	-0.027	-0.024	1.881	-8.528	-14.326	12.042	-3.495	-2.749	0.032
187	B	329	HOH	0	0.027	0.015	13.350	0.317	0.317	0.000	0.000	0.000	0.000
188	B	330	HOH	0	-0.025	-0.018	15.850	-0.438	-0.438	0.000	0.000	0.000	0.000
189	B	331	HOH	0	0.004	0.000	15.054	0.244	0.244	0.000	0.000	0.000	0.000
190	B	332	HOH	0	0.013	0.003	17.589	0.082	0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #191(B:201:APR )