FMO DATABASE

FMODB ID: 1JLYZ

Calculation Name: 6W02-B-Xray107

Preferred Name:

Target Type:

Ligand Name: adenosine-5-diphosphoribose

ligand 3-letter code: APR

PDB ID: 6W02

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	364
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2378584.420425
FMO2-HF: Nuclear repulsion	2298724.194806
FMO2-HF: Total energy	-79860.225619
FMO2-MP2: Total energy	-80087.627123

3D Structure

Snapshot

Ligand structure

APR

Ligand Interaction

Ligand binding energy (frag 1-167 : frag 168-170)

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.
-415.1678	-385.4267	135.4961	-58.3296	-106.9076	-0.3261

Interactive mode: IFIE and PIEDA for fragment #168(B:201:APR )

Summations of interaction energy for fragment #168(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.
-127.997	-126.405	113.526	-51.065	-64.058	-0.081

Interaction energy analysis for fragmet #168(B:201:APR )

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 : ******

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].	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	3	VAL	0	0.040	19.082	-0.023	-0.023	0.000	0.000	0.000	0.000
2	B	4	ASN	0	-0.018	15.703	0.103	0.103	0.000	0.000	0.000	0.000
3	B	5	SER	0	0.015	16.681	0.026	0.026	0.000	0.000	0.000	0.000
4	B	6	PHE	0	0.055	10.225	0.055	0.055	0.000	0.000	0.000	0.000
5	B	7	SER	0	-0.007	13.139	-0.091	-0.091	0.000	0.000	0.000	0.000
6	B	8	GLY	0	0.062	12.331	0.241	0.241	0.000	0.000	0.000	0.000
7	B	9	TYR	0	-0.055	7.920	0.234	0.234	0.000	0.000	0.000	0.000
8	B	10	LEU	0	0.001	12.181	-0.280	-0.280	0.000	0.000	0.000	0.000
9	B	11	LYS	1	0.892	13.579	-0.779	-0.779	0.000	0.000	0.000	0.000
10	B	12	LEU	0	-0.011	12.018	-0.091	-0.091	0.000	0.000	0.000	0.000
11	B	13	THR	0	0.006	16.223	-0.151	-0.151	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.855	18.383	0.889	0.889	0.000	0.000	0.000	0.000
13	B	15	ASN	0	0.006	16.836	-0.040	-0.040	0.000	0.000	0.000	0.000
14	B	16	VAL	0	0.015	12.082	0.167	0.167	0.000	0.000	0.000	0.000
15	B	17	TYR	0	-0.008	12.364	-0.164	-0.164	0.000	0.000	0.000	0.000
16	B	18	ILE	0	0.004	7.907	0.489	0.489	0.000	0.000	0.000	0.000
17	B	19	LYS	1	0.763	7.426	-3.411	-3.411	0.000	0.000	0.000	0.000
18	B	20	ASN	0	-0.033	5.996	0.121	0.121	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.030	4.718	-1.287	-1.144	-0.001	-0.014	-0.128	0.000
20	B	22	ASP	-1	-0.746	1.786	-11.447	-13.019	13.003	-5.320	-6.110	-0.043
21	B	23	ILE	0	0.044	1.915	-12.900	-16.844	15.713	-5.059	-6.711	0.028
22	B	24	VAL	0	-0.005	2.922	-3.265	-2.023	0.052	-0.369	-0.926	0.003
23	B	25	GLU	-1	-0.839	4.866	0.894	0.894	0.000	0.000	0.000	0.000
24	B	26	GLU	-1	-0.688	6.334	2.508	2.508	0.000	0.000	0.000	0.000
25	B	27	ALA	0	0.003	7.482	-0.546	-0.546	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.827	8.517	-1.426	-1.426	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.826	10.808	-2.008	-2.008	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.074	11.525	-0.204	-0.204	0.000	0.000	0.000	0.000
29	B	31	LYS	1	0.922	13.124	-1.085	-1.085	0.000	0.000	0.000	0.000
30	B	32	PRO	0	0.002	11.085	-0.181	-0.181	0.000	0.000	0.000	0.000
31	B	33	THR	0	0.009	14.399	-0.158	-0.158	0.000	0.000	0.000	0.000
32	B	34	VAL	0	0.007	13.508	-0.128	-0.128	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.005	8.459	0.253	0.253	0.000	0.000	0.000	0.000
34	B	36	VAL	0	0.018	8.909	-0.397	-0.397	0.000	0.000	0.000	0.000
35	B	37	ASN	0	-0.016	8.466	1.156	1.156	0.000	0.000	0.000	0.000
36	B	38	ALA	0	-0.007	5.541	-0.262	-0.262	0.000	0.000	0.000	0.000
37	B	39	ALA	0	0.025	7.496	-0.728	-0.728	0.000	0.000	0.000	0.000
38	B	40	ASN	0	0.032	10.689	-0.148	-0.148	0.000	0.000	0.000	0.000
39	B	41	VAL	0	0.003	13.174	0.245	0.245	0.000	0.000	0.000	0.000
40	B	42	TYR	0	0.021	16.675	0.167	0.167	0.000	0.000	0.000	0.000
41	B	43	LEU	0	-0.029	14.822	0.091	0.091	0.000	0.000	0.000	0.000
42	B	44	LYS	1	0.821	14.981	0.554	0.554	0.000	0.000	0.000	0.000
43	B	45	HIS	0	0.042	10.388	-0.427	-0.427	0.000	0.000	0.000	0.000
44	B	46	GLY	0	0.025	9.920	0.159	0.159	0.000	0.000	0.000	0.000
45	B	47	GLY	0	0.023	7.376	0.503	0.503	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.033	3.322	-0.998	-0.760	0.025	-0.146	-0.117	0.000
47	B	49	VAL	0	0.036	2.855	-0.313	3.536	2.834	-1.437	-5.246	0.009
48	B	50	ALA	0	0.012	4.107	-1.215	-0.838	0.020	-0.050	-0.348	0.001
49	B	51	GLY	0	-0.005	7.076	0.052	0.052	0.000	0.000	0.000	0.000
50	B	52	ALA	0	-0.004	3.130	-0.899	-0.288	0.078	-0.179	-0.509	0.000
51	B	53	LEU	0	0.022	4.979	-0.407	-0.273	-0.001	-0.002	-0.130	0.000
52	B	54	ASN	0	0.021	7.247	-0.161	-0.161	0.000	0.000	0.000	0.000
53	B	55	LYS	1	0.928	8.103	0.040	0.040	0.000	0.000	0.000	0.000
54	B	56	ALA	0	0.005	7.799	-0.020	-0.020	0.000	0.000	0.000	0.000
55	B	57	THR	0	-0.012	9.798	0.039	0.039	0.000	0.000	0.000	0.000
56	B	58	ASN	0	-0.017	12.750	-0.089	-0.089	0.000	0.000	0.000	0.000
57	B	59	ASN	0	0.063	13.451	-0.079	-0.079	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.024	14.929	-0.044	-0.044	0.000	0.000	0.000	0.000
59	B	61	MET	0	0.025	10.748	-0.035	-0.035	0.000	0.000	0.000	0.000
60	B	62	GLN	0	0.020	14.317	-0.102	-0.102	0.000	0.000	0.000	0.000
61	B	63	VAL	0	0.008	15.738	-0.054	-0.054	0.000	0.000	0.000	0.000
62	B	64	GLU	-1	-0.755	17.618	0.405	0.405	0.000	0.000	0.000	0.000
63	B	65	SER	0	0.014	16.059	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.765	18.425	-0.338	-0.338	0.000	0.000	0.000	0.000
65	B	67	ASP	-1	-0.748	20.849	0.008	0.008	0.000	0.000	0.000	0.000
66	B	68	TYR	0	0.044	20.961	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	69	ILE	0	-0.044	19.537	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	70	ALA	0	-0.038	23.055	-0.026	-0.026	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.045	26.091	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.051	24.913	0.012	0.012	0.000	0.000	0.000	0.000
71	B	73	GLY	0	0.008	25.041	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	74	PRO	0	-0.023	20.549	0.031	0.031	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.007	15.962	0.042	0.042	0.000	0.000	0.000	0.000
74	B	76	LYS	1	0.894	19.134	0.180	0.180	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.003	14.201	0.031	0.031	0.000	0.000	0.000	0.000
76	B	78	GLY	0	0.021	14.297	0.096	0.096	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.020	15.259	0.160	0.160	0.000	0.000	0.000	0.000
78	B	80	SER	0	-0.055	14.895	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	81	CYS	0	-0.036	16.381	-0.048	-0.048	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.001	17.072	0.111	0.111	0.000	0.000	0.000	0.000
81	B	83	LEU	0	0.000	17.125	-0.095	-0.095	0.000	0.000	0.000	0.000
82	B	84	SER	0	0.025	17.709	0.159	0.159	0.000	0.000	0.000	0.000
83	B	85	GLY	0	0.005	14.158	0.050	0.050	0.000	0.000	0.000	0.000
84	B	86	HIS	0	0.018	13.730	0.077	0.077	0.000	0.000	0.000	0.000
85	B	87	ASN	0	0.018	12.476	0.013	0.013	0.000	0.000	0.000	0.000
86	B	88	LEU	0	-0.005	8.375	0.073	0.073	0.000	0.000	0.000	0.000
87	B	89	ALA	0	0.034	11.998	0.223	0.223	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.905	14.225	-0.819	-0.819	0.000	0.000	0.000	0.000
89	B	91	HIS	0	-0.020	16.604	-0.144	-0.144	0.000	0.000	0.000	0.000
90	B	92	CYS	0	0.000	12.373	0.334	0.334	0.000	0.000	0.000	0.000
91	B	93	LEU	0	-0.029	13.660	-0.228	-0.228	0.000	0.000	0.000	0.000
92	B	94	HIS	0	0.025	12.472	0.171	0.171	0.000	0.000	0.000	0.000
93	B	95	VAL	0	0.018	10.369	-0.116	-0.116	0.000	0.000	0.000	0.000
94	B	96	VAL	0	-0.046	10.443	-0.242	-0.242	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.062	9.304	0.263	0.263	0.000	0.000	0.000	0.000
96	B	98	PRO	0	-0.017	10.339	-0.161	-0.161	0.000	0.000	0.000	0.000
97	B	99	ASN	0	0.054	10.245	-0.972	-0.972	0.000	0.000	0.000	0.000
98	B	100	VAL	0	0.036	9.769	0.363	0.363	0.000	0.000	0.000	0.000
99	B	101	ASN	0	-0.044	9.063	0.707	0.707	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.809	12.489	2.402	2.402	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.030	15.097	0.205	0.205	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.707	14.346	-1.360	-1.360	0.000	0.000	0.000	0.000
103	B	105	ASP	-1	-0.759	15.243	-0.826	-0.826	0.000	0.000	0.000	0.000
104	B	106	ILE	0	0.064	11.061	-0.020	-0.020	0.000	0.000	0.000	0.000
105	B	107	GLN	0	-0.039	13.968	0.177	0.177	0.000	0.000	0.000	0.000
106	B	108	LEU	0	-0.003	15.082	0.139	0.139	0.000	0.000	0.000	0.000
107	B	109	LEU	0	-0.015	8.157	0.043	0.043	0.000	0.000	0.000	0.000
108	B	110	LYS	1	0.943	12.225	0.295	0.295	0.000	0.000	0.000	0.000
109	B	111	SER	0	-0.020	14.759	0.131	0.131	0.000	0.000	0.000	0.000
110	B	112	ALA	0	0.013	11.184	0.108	0.108	0.000	0.000	0.000	0.000
111	B	113	TYR	0	0.051	6.624	0.478	0.478	0.000	0.000	0.000	0.000
112	B	114	GLU	-1	-0.800	12.476	0.559	0.559	0.000	0.000	0.000	0.000
113	B	115	ASN	0	-0.044	14.358	0.050	0.050	0.000	0.000	0.000	0.000
114	B	116	PHE	0	0.059	8.634	0.076	0.076	0.000	0.000	0.000	0.000
115	B	117	ASN	0	-0.001	15.000	0.149	0.149	0.000	0.000	0.000	0.000
116	B	118	GLN	0	0.002	18.405	-0.077	-0.077	0.000	0.000	0.000	0.000
117	B	119	HIS	0	0.000	17.161	0.031	0.031	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.772	18.375	0.813	0.813	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.015	14.705	0.062	0.062	0.000	0.000	0.000	0.000
120	B	122	LEU	0	-0.022	12.315	-0.065	-0.065	0.000	0.000	0.000	0.000
121	B	123	LEU	0	-0.020	6.382	0.055	0.055	0.000	0.000	0.000	0.000
122	B	124	ALA	0	0.014	7.670	-0.282	-0.282	0.000	0.000	0.000	0.000
123	B	125	PRO	0	-0.006	3.095	-0.163	1.341	0.133	-0.492	-1.146	0.003
124	B	126	LEU	0	0.006	2.476	-5.462	-3.844	0.591	-0.791	-1.417	0.001
125	B	127	LEU	0	0.007	2.546	-7.581	-6.313	1.547	-1.307	-1.507	-0.017
126	B	128	SER	0	0.048	5.223	0.477	0.608	-0.001	-0.005	-0.124	0.000
127	B	129	ALA	0	-0.010	2.695	-1.251	0.109	0.773	-0.680	-1.453	0.004
128	B	130	GLY	0	0.027	2.390	-8.351	-6.368	2.279	-2.116	-2.146	-0.008
129	B	131	ILE	0	0.015	2.729	7.277	5.691	0.292	1.688	-0.394	0.001
130	B	132	PHE	0	-0.046	5.720	2.228	2.228	0.000	0.000	0.000	0.000
131	B	133	GLY	0	0.034	6.074	1.317	1.317	0.000	0.000	0.000	0.000
132	B	134	ALA	0	0.010	6.763	1.012	1.012	0.000	0.000	0.000	0.000
133	B	135	ASP	-1	-0.854	6.442	-2.522	-2.522	0.000	0.000	0.000	0.000
134	B	136	PRO	0	-0.003	3.537	0.618	0.911	0.002	-0.064	-0.231	0.000
135	B	137	ILE	0	-0.005	5.571	1.080	1.080	0.000	0.000	0.000	0.000
136	B	138	HIS	0	0.003	9.026	0.402	0.402	0.000	0.000	0.000	0.000
137	B	139	SER	0	0.021	5.914	0.677	0.677	0.000	0.000	0.000	0.000
138	B	140	LEU	0	-0.032	8.148	0.339	0.339	0.000	0.000	0.000	0.000
139	B	141	ARG	1	0.848	9.093	-0.607	-0.607	0.000	0.000	0.000	0.000
140	B	142	VAL	0	-0.005	10.991	0.002	0.002	0.000	0.000	0.000	0.000
141	B	143	CYS	0	-0.039	9.245	0.123	0.123	0.000	0.000	0.000	0.000
142	B	144	VAL	0	-0.001	11.394	-0.042	-0.042	0.000	0.000	0.000	0.000
143	B	145	ASP	-1	-0.757	14.238	0.321	0.321	0.000	0.000	0.000	0.000
144	B	146	THR	0	-0.047	14.412	-0.148	-0.148	0.000	0.000	0.000	0.000
145	B	147	VAL	0	-0.027	12.696	-0.055	-0.055	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.868	15.907	-0.445	-0.445	0.000	0.000	0.000	0.000
147	B	149	THR	0	-0.008	17.374	0.011	0.011	0.000	0.000	0.000	0.000
148	B	150	ASN	0	-0.012	16.330	0.102	0.102	0.000	0.000	0.000	0.000
149	B	151	VAL	0	0.022	10.473	0.103	0.103	0.000	0.000	0.000	0.000
150	B	152	TYR	0	-0.009	9.851	-0.094	-0.094	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.018	6.864	0.436	0.436	0.000	0.000	0.000	0.000
152	B	154	ALA	0	0.000	3.173	-1.295	-0.686	0.039	-0.183	-0.465	0.000
153	B	155	VAL	0	-0.004	2.528	1.567	4.498	1.570	-1.604	-2.897	-0.013
154	B	156	PHE	0	0.027	2.678	-10.454	-5.914	4.003	-2.239	-6.304	0.018
155	B	157	ASP	-1	-0.807	4.141	-3.837	-3.035	0.034	-0.144	-0.693	0.001
156	B	158	LYS	1	0.864	5.983	-1.224	-1.224	0.000	0.000	0.000	0.000
157	B	159	ASN	0	-0.042	7.996	-0.175	-0.175	0.000	0.000	0.000	0.000
158	B	160	LEU	0	0.065	2.638	-1.427	-0.350	0.282	-0.433	-0.926	0.001
159	B	161	TYR	0	0.048	7.026	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	162	ASP	-1	-0.762	8.653	1.070	1.070	0.000	0.000	0.000	0.000
161	B	163	LYS	1	0.977	8.666	0.434	0.434	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.020	5.405	-0.161	-0.161	0.000	0.000	0.000	0.000
163	B	165	VAL	0	0.022	9.869	-0.207	-0.207	0.000	0.000	0.000	0.000
164	B	166	SER	0	-0.073	13.081	-0.199	-0.199	0.000	0.000	0.000	0.000
165	B	167	SER	0	-0.045	12.155	-0.116	-0.116	0.000	0.000	0.000	0.000
166	B	168	PHE	0	0.015	13.049	-0.080	-0.080	0.000	0.000	0.000	0.000
167	B	169	LEU	0	0.055	14.966	-0.027	-0.027	0.000	0.000	0.000	0.000
170	B	203	APR	0	-0.058	6.612	0.157	0.157	0.000	0.000	0.000	0.000
171	B	301	HOH	0	-0.021	5.908	0.517	0.517	0.000	0.000	0.000	0.000
172	B	302	HOH	0	-0.002	17.959	0.038	0.038	0.000	0.000	0.000	0.000
173	B	303	HOH	0	-0.026	19.969	-0.045	-0.045	0.000	0.000	0.000	0.000
174	B	304	HOH	0	-0.041	16.974	0.014	0.014	0.000	0.000	0.000	0.000
175	B	305	HOH	0	-0.009	15.618	-0.022	-0.022	0.000	0.000	0.000	0.000
176	B	306	HOH	0	-0.031	29.171	0.009	0.009	0.000	0.000	0.000	0.000
177	B	307	HOH	0	-0.039	19.635	0.010	0.010	0.000	0.000	0.000	0.000
178	B	308	HOH	0	-0.062	18.596	-0.021	-0.021	0.000	0.000	0.000	0.000
179	B	309	HOH	0	-0.005	1.993	-4.582	-3.351	5.654	-4.081	-2.803	-0.036
180	B	310	HOH	0	-0.009	12.859	-0.046	-0.046	0.000	0.000	0.000	0.000
181	B	311	HOH	0	-0.043	26.668	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	312	HOH	0	-0.015	12.960	0.036	0.036	0.000	0.000	0.000	0.000
183	B	313	HOH	0	-0.013	16.134	-0.011	-0.011	0.000	0.000	0.000	0.000
184	B	314	HOH	0	0.037	1.699	-13.647	-21.284	15.198	-5.232	-2.329	-0.041
185	B	315	HOH	0	0.015	1.761	-11.959	-16.614	15.103	-5.908	-4.540	0.010
186	B	316	HOH	0	-0.044	23.240	-0.010	-0.010	0.000	0.000	0.000	0.000
187	B	317	HOH	0	-0.003	8.967	0.028	0.028	0.000	0.000	0.000	0.000
188	B	318	HOH	0	0.003	19.296	-0.021	-0.021	0.000	0.000	0.000	0.000
189	B	319	HOH	0	-0.055	11.334	0.029	0.029	0.000	0.000	0.000	0.000
190	B	320	HOH	0	0.005	16.602	-0.048	-0.048	0.000	0.000	0.000	0.000
191	B	321	HOH	0	-0.011	12.697	0.010	0.010	0.000	0.000	0.000	0.000
192	B	322	HOH	0	-0.032	21.864	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	323	HOH	0	-0.045	4.891	0.242	0.242	0.000	0.000	0.000	0.000
194	B	324	HOH	0	0.009	20.114	-0.041	-0.041	0.000	0.000	0.000	0.000
195	B	325	HOH	0	-0.009	18.214	-0.015	-0.015	0.000	0.000	0.000	0.000
196	B	326	HOH	0	-0.028	12.582	0.040	0.040	0.000	0.000	0.000	0.000
197	B	327	HOH	0	-0.009	7.205	0.164	0.164	0.000	0.000	0.000	0.000
198	B	328	HOH	0	-0.019	17.336	0.059	0.059	0.000	0.000	0.000	0.000
199	B	329	HOH	0	-0.018	18.739	-0.038	-0.038	0.000	0.000	0.000	0.000
200	B	330	HOH	0	-0.029	21.892	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	331	HOH	0	-0.043	3.471	-2.549	-1.203	0.320	-0.672	-0.995	-0.004
202	B	332	HOH	0	-0.018	5.454	0.657	0.657	0.000	0.000	0.000	0.000
203	B	333	HOH	0	-0.052	27.699	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	334	HOH	0	-0.026	16.143	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	335	HOH	0	0.004	10.308	0.191	0.191	0.000	0.000	0.000	0.000
206	B	336	HOH	0	-0.017	10.664	-0.016	-0.016	0.000	0.000	0.000	0.000
207	B	337	HOH	0	0.006	11.083	-0.079	-0.079	0.000	0.000	0.000	0.000
208	B	338	HOH	0	-0.053	21.009	-0.024	-0.024	0.000	0.000	0.000	0.000
209	B	339	HOH	0	-0.036	5.554	0.639	0.639	0.000	0.000	0.000	0.000
210	B	340	HOH	0	-0.002	13.427	-0.047	-0.047	0.000	0.000	0.000	0.000
211	B	341	HOH	0	-0.013	14.711	-0.014	-0.014	0.000	0.000	0.000	0.000
212	B	342	HOH	0	0.012	19.364	0.002	0.002	0.000	0.000	0.000	0.000
213	B	343	HOH	0	-0.030	6.174	0.093	0.093	0.000	0.000	0.000	0.000
214	B	344	HOH	0	0.013	16.335	0.036	0.036	0.000	0.000	0.000	0.000
215	B	345	HOH	0	0.022	17.139	-0.037	-0.037	0.000	0.000	0.000	0.000
216	B	346	HOH	0	-0.059	17.819	-0.039	-0.039	0.000	0.000	0.000	0.000
217	B	347	HOH	0	-0.014	23.762	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	348	HOH	0	-0.023	17.986	0.009	0.009	0.000	0.000	0.000	0.000
219	B	349	HOH	0	-0.037	17.536	-0.031	-0.031	0.000	0.000	0.000	0.000
220	B	350	HOH	0	-0.021	10.165	-0.172	-0.172	0.000	0.000	0.000	0.000
221	B	351	HOH	0	-0.022	10.704	-0.153	-0.153	0.000	0.000	0.000	0.000
222	B	352	HOH	0	0.000	11.676	-0.200	-0.200	0.000	0.000	0.000	0.000
223	B	353	HOH	0	-0.019	11.509	-0.092	-0.092	0.000	0.000	0.000	0.000
224	B	354	HOH	0	0.004	14.169	-0.016	-0.016	0.000	0.000	0.000	0.000
225	B	355	HOH	0	-0.032	16.323	0.067	0.067	0.000	0.000	0.000	0.000
226	B	356	HOH	0	0.031	26.393	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	357	HOH	0	-0.034	9.898	-0.043	-0.043	0.000	0.000	0.000	0.000
228	B	358	HOH	0	0.002	15.356	0.007	0.007	0.000	0.000	0.000	0.000
229	B	359	HOH	0	-0.002	22.187	0.002	0.002	0.000	0.000	0.000	0.000
230	B	360	HOH	0	0.021	2.060	-9.778	-9.484	5.784	-2.508	-3.571	0.017
231	B	361	HOH	0	-0.038	17.812	-0.019	-0.019	0.000	0.000	0.000	0.000
232	B	362	HOH	0	-0.012	9.429	0.081	0.081	0.000	0.000	0.000	0.000
233	B	363	HOH	0	-0.040	18.859	0.031	0.031	0.000	0.000	0.000	0.000
234	B	364	HOH	0	-0.020	19.556	-0.024	-0.024	0.000	0.000	0.000	0.000
235	B	365	HOH	0	-0.044	17.931	0.008	0.008	0.000	0.000	0.000	0.000
236	B	366	HOH	0	-0.001	18.379	0.031	0.031	0.000	0.000	0.000	0.000
237	B	367	HOH	0	-0.008	22.725	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	368	HOH	0	0.008	21.632	0.010	0.010	0.000	0.000	0.000	0.000
239	B	369	HOH	0	-0.006	11.488	0.024	0.024	0.000	0.000	0.000	0.000
240	B	370	HOH	0	-0.009	18.906	0.038	0.038	0.000	0.000	0.000	0.000
241	B	371	HOH	0	0.015	11.928	-0.138	-0.138	0.000	0.000	0.000	0.000
242	B	372	HOH	0	-0.008	16.972	0.016	0.016	0.000	0.000	0.000	0.000
243	B	373	HOH	0	0.038	16.955	0.061	0.061	0.000	0.000	0.000	0.000
244	B	374	HOH	0	-0.031	11.270	0.039	0.039	0.000	0.000	0.000	0.000
245	B	375	HOH	0	-0.018	18.675	-0.023	-0.023	0.000	0.000	0.000	0.000
246	B	376	HOH	0	-0.001	17.073	0.008	0.008	0.000	0.000	0.000	0.000
247	B	377	HOH	0	-0.007	17.270	-0.041	-0.041	0.000	0.000	0.000	0.000
248	B	378	HOH	0	-0.004	14.992	0.021	0.021	0.000	0.000	0.000	0.000
249	B	379	HOH	0	0.010	1.975	-6.852	-7.812	8.007	-3.639	-3.408	0.000
250	B	380	HOH	0	-0.045	18.915	-0.025	-0.025	0.000	0.000	0.000	0.000
251	B	381	HOH	0	0.000	21.811	-0.012	-0.012	0.000	0.000	0.000	0.000
252	B	382	HOH	0	0.013	9.405	0.115	0.115	0.000	0.000	0.000	0.000
253	B	383	HOH	0	0.005	3.862	-2.330	-2.090	0.001	-0.116	-0.126	-0.001
254	B	384	HOH	0	-0.012	2.863	-6.555	-4.447	0.394	-1.204	-1.297	-0.014
255	B	385	HOH	0	0.006	11.974	0.138	0.138	0.000	0.000	0.000	0.000
256	B	386	HOH	0	-0.007	19.998	0.008	0.008	0.000	0.000	0.000	0.000
257	B	387	HOH	0	-0.006	18.898	0.008	0.008	0.000	0.000	0.000	0.000
258	B	388	HOH	0	-0.044	8.699	0.201	0.201	0.000	0.000	0.000	0.000
259	B	389	HOH	0	-0.054	17.226	-0.054	-0.054	0.000	0.000	0.000	0.000
260	B	390	HOH	0	-0.013	18.745	0.003	0.003	0.000	0.000	0.000	0.000
261	B	391	HOH	0	-0.016	2.519	0.835	1.450	0.109	-0.331	-0.393	-0.001
262	B	392	HOH	0	-0.020	19.062	-0.040	-0.040	0.000	0.000	0.000	0.000
263	B	393	HOH	0	-0.015	10.957	-0.081	-0.081	0.000	0.000	0.000	0.000
264	B	394	HOH	0	-0.052	18.715	0.005	0.005	0.000	0.000	0.000	0.000
265	B	395	HOH	0	-0.027	14.366	0.028	0.028	0.000	0.000	0.000	0.000
266	B	396	HOH	0	-0.030	9.395	-0.148	-0.148	0.000	0.000	0.000	0.000
267	B	397	HOH	0	-0.009	22.056	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	398	HOH	0	-0.006	4.617	0.219	0.241	-0.001	-0.002	-0.021	0.000
269	B	399	HOH	0	0.011	5.034	-0.431	-0.431	0.000	0.000	0.000	0.000
270	B	400	HOH	0	0.011	7.362	0.337	0.337	0.000	0.000	0.000	0.000
271	B	401	HOH	0	-0.006	14.137	0.052	0.052	0.000	0.000	0.000	0.000
272	B	402	HOH	0	-0.013	21.088	0.004	0.004	0.000	0.000	0.000	0.000
273	B	403	HOH	0	-0.024	9.660	0.253	0.253	0.000	0.000	0.000	0.000
274	B	404	HOH	0	-0.005	11.096	-0.023	-0.023	0.000	0.000	0.000	0.000
275	B	405	HOH	0	-0.002	10.546	0.185	0.185	0.000	0.000	0.000	0.000
276	B	406	HOH	0	0.007	19.658	-0.039	-0.039	0.000	0.000	0.000	0.000
277	B	407	HOH	0	-0.037	7.539	0.403	0.403	0.000	0.000	0.000	0.000
278	B	408	HOH	0	0.006	18.400	-0.030	-0.030	0.000	0.000	0.000	0.000
279	B	409	HOH	0	-0.014	16.663	-0.032	-0.032	0.000	0.000	0.000	0.000
280	B	410	HOH	0	0.001	21.744	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	411	HOH	0	-0.007	17.179	0.023	0.023	0.000	0.000	0.000	0.000
282	B	412	HOH	0	-0.021	11.488	-0.035	-0.035	0.000	0.000	0.000	0.000
283	B	413	HOH	0	-0.012	22.278	-0.004	-0.004	0.000	0.000	0.000	0.000
284	B	414	HOH	0	-0.013	19.759	0.023	0.023	0.000	0.000	0.000	0.000
285	B	415	HOH	0	-0.016	12.462	-0.037	-0.037	0.000	0.000	0.000	0.000
286	B	416	HOH	0	-0.040	16.471	0.006	0.006	0.000	0.000	0.000	0.000
287	B	417	HOH	0	0.018	1.862	-14.965	-23.977	19.688	-6.262	-4.415	0.000
288	B	418	HOH	0	-0.008	20.984	0.016	0.016	0.000	0.000	0.000	0.000
289	B	419	HOH	0	-0.056	21.944	0.021	0.021	0.000	0.000	0.000	0.000
290	B	420	HOH	0	0.004	20.067	0.007	0.007	0.000	0.000	0.000	0.000
291	B	421	HOH	0	-0.011	19.999	-0.035	-0.035	0.000	0.000	0.000	0.000
292	B	422	HOH	0	-0.033	13.053	-0.043	-0.043	0.000	0.000	0.000	0.000
293	B	423	HOH	0	-0.048	20.055	0.001	0.001	0.000	0.000	0.000	0.000
294	B	424	HOH	0	-0.012	9.360	0.021	0.021	0.000	0.000	0.000	0.000
295	B	425	HOH	0	-0.051	21.931	-0.006	-0.006	0.000	0.000	0.000	0.000
296	B	426	HOH	0	-0.061	20.576	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	427	HOH	0	-0.040	17.666	-0.005	-0.005	0.000	0.000	0.000	0.000
298	B	428	HOH	0	0.007	19.264	-0.013	-0.013	0.000	0.000	0.000	0.000
299	B	429	HOH	0	-0.001	14.838	-0.018	-0.018	0.000	0.000	0.000	0.000
300	B	430	HOH	0	-0.011	19.129	-0.019	-0.019	0.000	0.000	0.000	0.000
301	B	431	HOH	0	-0.001	6.802	0.678	0.678	0.000	0.000	0.000	0.000
302	B	432	HOH	0	0.003	15.050	-0.046	-0.046	0.000	0.000	0.000	0.000
303	B	433	HOH	0	0.001	15.276	0.025	0.025	0.000	0.000	0.000	0.000
304	B	434	HOH	0	0.007	14.835	-0.116	-0.116	0.000	0.000	0.000	0.000
305	B	435	HOH	0	-0.033	22.677	-0.022	-0.022	0.000	0.000	0.000	0.000
306	B	436	HOH	0	0.000	25.371	-0.008	-0.008	0.000	0.000	0.000	0.000
307	B	437	HOH	0	0.010	14.060	0.014	0.014	0.000	0.000	0.000	0.000
308	B	438	HOH	0	-0.017	17.776	-0.017	-0.017	0.000	0.000	0.000	0.000
309	B	439	HOH	0	0.013	20.611	0.021	0.021	0.000	0.000	0.000	0.000
310	B	440	HOH	0	0.026	19.582	-0.029	-0.029	0.000	0.000	0.000	0.000
311	B	441	HOH	0	0.008	13.644	-0.026	-0.026	0.000	0.000	0.000	0.000
312	B	442	HOH	0	-0.011	18.558	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	443	HOH	0	-0.020	13.432	-0.070	-0.070	0.000	0.000	0.000	0.000
314	B	444	HOH	0	0.028	15.797	-0.017	-0.017	0.000	0.000	0.000	0.000
315	B	445	HOH	0	-0.016	15.385	0.025	0.025	0.000	0.000	0.000	0.000
316	B	446	HOH	0	0.014	18.800	-0.030	-0.030	0.000	0.000	0.000	0.000
317	B	447	HOH	0	0.022	18.777	-0.032	-0.032	0.000	0.000	0.000	0.000
318	B	448	HOH	0	0.008	20.137	0.033	0.033	0.000	0.000	0.000	0.000
319	B	449	HOH	0	-0.028	15.782	-0.027	-0.027	0.000	0.000	0.000	0.000
320	B	450	HOH	0	-0.019	18.951	0.015	0.015	0.000	0.000	0.000	0.000
321	B	451	HOH	0	-0.004	7.198	-0.006	-0.006	0.000	0.000	0.000	0.000
322	B	452	HOH	0	-0.005	13.019	0.015	0.015	0.000	0.000	0.000	0.000
323	B	453	HOH	0	-0.016	13.740	0.037	0.037	0.000	0.000	0.000	0.000
324	B	454	HOH	0	-0.006	17.897	-0.010	-0.010	0.000	0.000	0.000	0.000
325	B	455	HOH	0	0.000	5.434	-0.118	-0.118	0.000	0.000	0.000	0.000
326	B	456	HOH	0	0.011	18.030	0.032	0.032	0.000	0.000	0.000	0.000
327	B	457	HOH	0	0.004	24.664	0.009	0.009	0.000	0.000	0.000	0.000
328	B	458	HOH	0	-0.024	12.864	0.018	0.018	0.000	0.000	0.000	0.000
329	B	459	HOH	0	-0.001	8.067	-0.023	-0.023	0.000	0.000	0.000	0.000
330	B	460	HOH	0	-0.010	17.660	0.012	0.012	0.000	0.000	0.000	0.000
331	B	461	HOH	0	-0.003	13.324	0.047	0.047	0.000	0.000	0.000	0.000
332	B	462	HOH	0	-0.013	17.705	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	463	HOH	0	-0.008	10.637	0.123	0.123	0.000	0.000	0.000	0.000
334	B	464	HOH	0	-0.004	3.474	-1.291	-0.996	0.003	-0.136	-0.162	0.000
335	B	465	HOH	0	-0.003	14.514	0.077	0.077	0.000	0.000	0.000	0.000
336	B	466	HOH	0	-0.012	16.119	-0.053	-0.053	0.000	0.000	0.000	0.000
337	B	467	HOH	0	-0.013	11.556	0.232	0.232	0.000	0.000	0.000	0.000
338	B	468	HOH	0	-0.004	18.740	-0.007	-0.007	0.000	0.000	0.000	0.000
339	B	469	HOH	0	0.001	11.261	0.035	0.035	0.000	0.000	0.000	0.000
340	B	470	HOH	0	0.004	24.116	0.011	0.011	0.000	0.000	0.000	0.000
341	B	471	HOH	0	-0.010	17.589	0.025	0.025	0.000	0.000	0.000	0.000
342	B	472	HOH	0	-0.022	18.687	-0.030	-0.030	0.000	0.000	0.000	0.000
343	B	473	HOH	0	-0.030	18.590	0.017	0.017	0.000	0.000	0.000	0.000
344	B	474	HOH	0	-0.061	14.083	-0.035	-0.035	0.000	0.000	0.000	0.000
345	B	475	HOH	0	0.014	12.034	0.100	0.100	0.000	0.000	0.000	0.000
346	B	476	HOH	0	-0.002	20.079	0.023	0.023	0.000	0.000	0.000	0.000
347	B	477	HOH	0	-0.024	19.817	-0.028	-0.028	0.000	0.000	0.000	0.000
348	B	478	HOH	0	-0.012	19.352	0.030	0.030	0.000	0.000	0.000	0.000
349	B	479	HOH	0	0.002	18.741	0.002	0.002	0.000	0.000	0.000	0.000
350	B	480	HOH	0	-0.054	3.859	1.368	1.446	0.000	-0.028	-0.051	0.000
351	B	481	HOH	0	0.027	21.401	0.008	0.008	0.000	0.000	0.000	0.000
352	B	482	HOH	0	-0.001	19.272	-0.007	-0.007	0.000	0.000	0.000	0.000
353	B	483	HOH	0	0.023	20.066	0.042	0.042	0.000	0.000	0.000	0.000
354	B	484	HOH	0	0.002	18.566	0.013	0.013	0.000	0.000	0.000	0.000
355	B	485	HOH	0	-0.033	22.281	-0.004	-0.004	0.000	0.000	0.000	0.000
356	B	486	HOH	0	0.020	19.899	-0.038	-0.038	0.000	0.000	0.000	0.000
357	B	487	HOH	0	-0.003	4.781	0.244	0.263	-0.001	0.000	-0.019	0.000
358	B	488	HOH	0	-0.022	15.850	-0.055	-0.055	0.000	0.000	0.000	0.000
359	B	489	HOH	0	0.028	8.427	0.290	0.290	0.000	0.000	0.000	0.000
360	B	490	HOH	0	0.011	20.785	0.019	0.019	0.000	0.000	0.000	0.000
361	B	491	HOH	0	-0.005	20.277	0.022	0.022	0.000	0.000	0.000	0.000
362	B	492	HOH	0	0.001	22.053	0.021	0.021	0.000	0.000	0.000	0.000
363	B	493	HOH	0	0.006	15.196	0.049	0.049	0.000	0.000	0.000	0.000
364	B	494	HOH	0	-0.017	20.886	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #168(B:201:APR )