FMO DATABASE

FMODB ID: 3QQQL

Calculation Name: 5RU6-B-Xray89

Preferred Name:

Target Type:

Ligand Name: naphthalene-2-carboximidamide

ligand 3-letter code: 2UP

PDB ID: 5RU6

Chain ID: B

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:

Apendix: None

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	205
LigandResidueName	2UP
LigandFragmentNumber	205
LigandCharge	2UP=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1809001.514982
FMO2-HF: Nuclear repulsion	1742239.586473
FMO2-HF: Total energy	-66761.928509
FMO2-MP2: Total energy	-66956.847854

3D Structure

Snapshot

Ligand structure

2UP

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.
-93.925	-98.422	41.598	-16.729	-20.372	0.133

Interactive mode: IFIE and PIEDA for fragment #205(B:201:2UP )

Summations of interaction energy for fragment #205(B:201:2UP )

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.
-93.925	-98.422	41.598	-16.729	-20.372	-0.133

Interaction energy analysis for fragmet #205(B:201:2UP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.895

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	1	SER	0	0.006	0.005	22.247	-0.100	-0.100	0.000	0.000	0.000	0.000
2	B	2	MET	0	-0.044	-0.032	19.746	0.317	0.317	0.000	0.000	0.000	0.000
3	B	3	VAL	0	0.036	0.011	18.377	-0.762	-0.762	0.000	0.000	0.000	0.000
4	B	4	ASN	0	0.001	-0.007	17.214	-0.073	-0.073	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.015	0.017	17.179	1.037	1.037	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.012	-0.014	13.918	-1.393	-1.393	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.015	-0.003	15.464	1.059	1.059	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.026	0.012	15.284	-1.404	-1.404	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.083	-0.061	11.847	-0.823	-0.823	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.019	0.021	17.370	0.851	0.851	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.852	0.920	19.822	11.170	11.170	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.047	-0.010	19.603	0.217	0.217	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.042	-0.004	23.318	0.441	0.441	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.870	-0.943	24.866	-10.971	-10.971	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.045	-0.022	23.561	0.303	0.303	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.019	0.021	19.551	-0.692	-0.692	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.004	0.007	18.182	0.478	0.478	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.007	0.008	15.055	-1.100	-1.100	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.854	0.910	11.992	24.214	24.214	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.040	-0.011	10.516	-0.279	-0.279	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.018	-0.006	8.376	0.271	0.271	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.759	-0.828	1.677	-138.046	-150.089	31.972	-12.243	-7.686	-0.135
23	B	23	ILE	0	0.054	0.012	4.612	0.942	1.043	-0.001	-0.006	-0.094	0.000
24	B	24	VAL	0	0.020	0.019	2.289	4.542	5.691	1.345	-0.631	-1.863	-0.005
25	B	25	GLU	-1	-0.819	-0.901	3.481	-48.899	-48.225	0.008	-0.118	-0.564	-0.001
26	B	26	GLU	-1	-0.764	-0.850	5.742	-19.100	-19.100	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.003	0.000	7.624	3.750	3.750	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.842	0.912	5.429	48.882	48.882	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.778	0.885	9.967	27.279	27.279	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.063	-0.027	11.766	1.803	1.803	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.953	0.995	13.039	20.607	20.607	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.019	0.029	12.412	1.463	1.463	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.014	0.002	15.524	-0.283	-0.283	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.005	-0.006	16.088	0.071	0.071	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.018	-0.001	9.335	-0.596	-0.596	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.007	-0.002	12.607	0.728	0.728	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.002	-0.032	10.559	-3.905	-3.905	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.011	0.019	10.878	1.823	1.823	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.027	0.029	11.723	-0.952	-0.952	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.023	-0.001	13.103	1.357	1.357	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.028	0.011	16.002	-0.160	-0.160	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.038	0.015	17.951	0.467	0.467	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.040	-0.009	15.035	-0.185	-0.185	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.864	0.942	13.109	15.146	15.146	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.001	-0.001	8.981	-1.376	-1.376	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.031	0.022	7.685	-1.336	-1.336	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.022	0.001	5.536	-2.397	-2.397	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.003	0.000	6.110	0.297	0.297	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.058	0.024	4.720	-5.855	-5.708	-0.001	-0.010	-0.137	0.000
50	B	50	ALA	0	0.021	0.024	6.332	-3.005	-3.005	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.008	0.011	4.744	0.222	0.315	-0.001	-0.012	-0.080	0.000
52	B	52	ALA	0	-0.050	-0.040	2.325	-4.182	-2.257	1.859	-1.261	-2.522	0.001
53	B	53	LEU	0	0.003	-0.001	3.391	-0.470	-0.472	0.034	0.401	-0.433	0.000
54	B	54	ASN	0	0.070	0.020	6.213	2.810	2.810	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.897	0.965	2.390	31.377	33.091	5.585	-1.805	-5.494	0.024
56	B	56	ALA	0	0.020	0.020	4.960	1.677	1.677	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.040	-0.010	6.855	3.285	3.285	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.029	-0.019	8.875	0.958	0.958	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.017	-0.009	10.046	0.979	0.979	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.044	0.031	11.341	1.259	1.259	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.014	0.021	10.447	0.517	0.517	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.044	-0.037	11.389	-0.085	-0.085	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.005	0.003	13.404	0.961	0.961	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.718	-0.838	16.609	-16.468	-16.468	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.019	-0.019	15.159	0.486	0.486	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.818	-0.891	16.394	-14.977	-14.977	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.906	-0.939	18.804	-11.632	-11.632	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.044	0.006	20.301	0.541	0.541	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.036	-0.019	19.259	0.528	0.528	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.027	0.000	22.321	0.485	0.485	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.037	-0.008	24.774	0.587	0.587	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.093	-0.058	24.737	0.662	0.662	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.017	0.007	25.230	0.256	0.256	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.057	-0.033	22.235	-0.420	-0.420	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.014	19.064	0.360	0.360	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.999	0.993	22.842	10.448	10.448	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.023	0.001	21.341	-0.503	-0.503	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.004	0.011	21.819	0.635	0.635	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	0.020	22.925	0.207	0.207	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.051	-0.054	19.953	-0.737	-0.737	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.009	0.026	19.732	0.532	0.532	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.013	0.013	18.983	-0.962	-0.962	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.005	0.008	17.091	0.653	0.653	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.042	0.019	17.070	-0.420	-0.420	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.016	0.021	13.627	-0.904	-0.904	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.038	-0.033	12.407	-2.060	-2.060	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.040	-0.030	9.717	0.902	0.902	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.032	-0.010	7.238	-2.029	-2.029	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.032	0.020	10.772	-0.258	-0.258	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.925	0.991	13.990	14.599	14.599	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.018	-0.001	16.883	0.170	0.170	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.038	-0.019	12.842	-1.789	-1.789	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.026	0.006	14.740	1.076	1.076	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.055	0.009	13.356	-1.616	-1.616	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.005	-0.002	15.693	1.287	1.287	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.023	0.016	16.395	-1.134	-1.134	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.030	0.016	17.323	0.889	0.889	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.005	0.018	18.578	-0.341	-0.341	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.001	0.002	15.194	-0.262	-0.262	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.088	0.044	18.684	0.609	0.609	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.050	-0.023	15.702	1.146	1.146	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.766	0.879	16.917	14.754	14.754	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.007	0.012	20.866	0.428	0.428	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.816	-0.860	20.687	-13.538	-13.538	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.817	-0.913	23.932	-10.771	-10.771	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.031	0.000	22.246	-0.358	-0.358	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.035	-0.020	24.792	-0.437	-0.437	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.028	0.007	24.436	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.038	-0.019	19.882	-0.351	-0.351	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.876	0.929	23.131	10.565	10.565	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.025	0.015	25.263	-0.053	-0.053	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.030	0.011	20.463	-0.115	-0.115	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.020	-0.016	18.192	-0.737	-0.737	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.871	-0.917	21.978	-10.978	-10.978	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.024	-0.005	21.173	0.393	0.393	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.027	-0.010	16.272	-0.239	-0.239	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.041	-0.017	21.345	0.050	0.050	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.033	0.007	23.929	0.625	0.625	0.000	0.000	0.000	0.000
119	B	119	HIS	0	-0.001	0.000	20.909	-0.124	-0.124	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.834	-0.900	22.893	-11.687	-11.687	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.013	-0.010	18.578	0.014	0.014	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.008	0.028	16.430	-0.315	-0.315	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.013	0.011	9.349	0.082	0.082	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.007	-0.008	12.398	-0.394	-0.394	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.006	0.012	9.803	-0.659	-0.659	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.014	0.007	11.779	1.397	1.397	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.017	0.019	14.383	-0.881	-0.881	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.010	-0.026	15.985	0.763	0.763	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.019	0.029	14.221	0.540	0.540	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.031	0.012	11.988	-0.904	-0.904	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.003	-0.005	8.854	1.192	1.192	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.069	-0.023	11.896	1.026	1.026	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.033	0.016	15.216	1.056	1.056	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.022	-0.004	17.598	0.900	0.900	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.813	-0.910	18.670	-14.866	-14.866	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.030	-0.023	16.608	0.040	0.040	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.014	-0.002	18.642	-0.146	-0.146	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.061	0.035	21.589	0.343	0.343	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.027	-0.031	18.193	0.264	0.264	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.027	-0.014	18.654	-0.042	-0.042	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.859	0.904	20.478	11.929	11.929	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.023	0.017	23.065	0.380	0.380	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.012	0.007	19.952	0.092	0.092	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.010	0.003	22.019	0.289	0.289	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.764	-0.834	24.263	-10.782	-10.782	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.109	-0.060	24.583	0.667	0.667	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.059	-0.020	21.011	0.265	0.265	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.920	0.969	24.354	10.883	10.883	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.014	0.022	22.967	0.208	0.208	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.033	-0.009	21.575	-0.105	-0.105	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.032	0.011	16.898	-0.609	-0.609	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.011	-0.004	14.862	0.425	0.425	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.023	-0.002	13.537	-1.505	-1.505	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.002	-0.002	8.417	0.080	0.080	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.021	-0.013	10.133	-0.873	-0.873	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.010	0.002	3.667	0.981	1.276	0.001	-0.032	-0.264	0.000
157	B	157	ASP	-1	-0.792	-0.892	8.100	-22.812	-22.812	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.870	0.916	11.024	19.303	19.303	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.006	-0.023	13.440	2.393	2.393	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.008	0.004	13.209	1.155	1.155	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.016	-0.015	13.626	1.049	1.049	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.757	-0.857	15.524	-16.061	-16.061	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.947	1.012	18.663	15.060	15.060	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.036	0.002	15.720	0.730	0.730	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.033	0.004	18.373	0.698	0.698	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.068	-0.040	20.980	0.787	0.787	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.018	-0.027	22.781	0.588	0.588	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.018	-0.002	22.817	0.301	0.301	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.905	-0.926	24.831	-10.578	-10.578	0.000	0.000	0.000	0.000
170	B	313	HOH	0	-0.005	-0.011	22.239	-0.029	-0.029	0.000	0.000	0.000	0.000
171	B	318	HOH	0	-0.037	-0.031	27.770	0.074	0.074	0.000	0.000	0.000	0.000
172	B	326	HOH	0	-0.065	-0.044	16.197	0.532	0.532	0.000	0.000	0.000	0.000
173	B	331	HOH	0	-0.035	-0.030	11.585	-0.337	-0.337	0.000	0.000	0.000	0.000
174	B	332	HOH	0	-0.028	-0.031	2.568	-4.965	-3.515	0.797	-1.012	-1.235	-0.017
175	B	341	HOH	0	-0.019	-0.021	26.836	-0.039	-0.039	0.000	0.000	0.000	0.000
176	B	345	HOH	0	-0.050	-0.051	18.464	-0.179	-0.179	0.000	0.000	0.000	0.000
177	B	347	HOH	0	-0.035	-0.028	26.625	0.062	0.062	0.000	0.000	0.000	0.000
178	B	351	HOH	0	0.016	0.004	22.311	-0.050	-0.050	0.000	0.000	0.000	0.000
179	B	354	HOH	0	-0.024	-0.035	20.355	0.083	0.083	0.000	0.000	0.000	0.000
180	B	356	HOH	0	-0.010	-0.012	15.203	-0.091	-0.091	0.000	0.000	0.000	0.000
181	B	361	HOH	0	-0.040	-0.029	26.224	0.082	0.082	0.000	0.000	0.000	0.000
182	B	363	HOH	0	0.024	0.001	14.518	-0.242	-0.242	0.000	0.000	0.000	0.000
183	B	365	HOH	0	-0.011	-0.035	14.895	-0.329	-0.329	0.000	0.000	0.000	0.000
184	B	370	HOH	0	-0.025	-0.026	6.583	-2.376	-2.376	0.000	0.000	0.000	0.000
185	B	375	HOH	0	-0.020	-0.006	25.734	-0.096	-0.096	0.000	0.000	0.000	0.000
186	B	378	HOH	0	0.000	-0.003	22.851	-0.166	-0.166	0.000	0.000	0.000	0.000
187	B	380	HOH	0	-0.069	-0.052	11.776	0.145	0.145	0.000	0.000	0.000	0.000
188	B	386	HOH	0	-0.022	-0.021	26.678	0.189	0.189	0.000	0.000	0.000	0.000
189	B	387	HOH	0	-0.085	-0.063	26.849	0.005	0.005	0.000	0.000	0.000	0.000
190	B	390	HOH	0	0.022	0.014	9.237	-0.732	-0.732	0.000	0.000	0.000	0.000
191	B	391	HOH	0	-0.018	-0.030	17.494	-0.422	-0.422	0.000	0.000	0.000	0.000
192	B	402	HOH	0	-0.016	-0.010	22.092	-0.236	-0.236	0.000	0.000	0.000	0.000
193	B	405	HOH	0	0.009	-0.013	12.255	0.163	0.163	0.000	0.000	0.000	0.000
194	B	411	HOH	0	-0.020	-0.003	12.252	-0.866	-0.866	0.000	0.000	0.000	0.000
195	B	413	HOH	0	-0.041	-0.032	23.089	0.127	0.127	0.000	0.000	0.000	0.000
196	B	424	HOH	0	0.001	-0.017	24.825	-0.271	-0.271	0.000	0.000	0.000	0.000
197	B	427	HOH	0	0.003	0.003	29.575	-0.078	-0.078	0.000	0.000	0.000	0.000
198	B	431	HOH	0	0.004	-0.014	18.558	-0.144	-0.144	0.000	0.000	0.000	0.000
199	B	433	HOH	0	0.019	0.009	28.584	0.054	0.054	0.000	0.000	0.000	0.000
200	B	439	HOH	0	0.029	0.018	5.412	-0.193	-0.193	0.000	0.000	0.000	0.000
201	B	443	HOH	0	0.016	0.005	24.358	0.033	0.033	0.000	0.000	0.000	0.000
202	B	447	HOH	0	0.006	-0.005	24.701	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	455	HOH	0	-0.015	-0.027	9.506	-1.060	-1.060	0.000	0.000	0.000	0.000
204	B	463	HOH	0	-0.029	-0.020	25.610	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #205(B:201:2UP )