FMO DATABASE

FMODB ID: KR413

Calculation Name: 7LG7-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1h-purin-8-yl)sulfanyl]-n-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide

ligand 3-letter code: XYJ

PDB ID: 7LG7

Chain ID: A

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:

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	188
LigandResidueName	XYJ
LigandFragmentNumber	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1770731.407724
FMO2-HF: Nuclear repulsion	1704801.733368
FMO2-HF: Total energy	-65929.674356
FMO2-MP2: Total energy	-66121.176041

3D Structure

Snapshot

Ligand structure

XYJ

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.
-144.803	-118.888	101.926	-38.467	-89.376	0.063

Interactive mode: IFIE and PIEDA for fragment #188(A:201:XYJ )

Summations of interaction energy for fragment #188(A:201:XYJ )

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.
-144.803	-118.888	101.926	-38.467	-89.376	-0.063

Interaction energy analysis for fragmet #188(A:201:XYJ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : 0.049

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	1	GLY	0	0.003	-0.016	22.599	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	PRO	0	-0.046	-0.001	18.081	0.026	0.026	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.014	0.000	18.285	0.050	0.050	0.000	0.000	0.000	0.000
4	A	4	ASN	0	-0.031	-0.013	15.538	-0.227	-0.227	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.054	0.035	16.432	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.007	-0.007	10.314	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.020	0.000	13.381	0.142	0.142	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.001	-0.004	12.932	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.067	-0.049	8.432	-0.207	-0.207	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.018	0.015	12.423	0.275	0.275	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.848	0.923	13.819	1.103	1.103	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.014	0.005	12.086	0.107	0.107	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.051	0.015	16.387	0.153	0.153	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.852	-0.937	18.523	-1.303	-1.303	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.074	-0.043	16.928	0.150	0.150	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.023	0.022	12.303	-0.331	-0.331	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.004	-0.003	12.720	0.375	0.375	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.007	0.008	7.979	-0.810	-0.810	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.831	0.905	7.772	2.521	2.521	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.048	-0.014	6.288	-0.657	-0.657	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.015	-0.022	4.843	0.886	0.886	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.802	-0.907	2.549	-6.725	-2.130	2.443	-2.859	-4.179	-0.020
23	A	23	ILE	0	0.051	0.012	1.836	-9.288	-11.527	10.370	-3.222	-4.909	0.023
24	A	24	VAL	0	0.010	0.004	3.216	-3.027	-2.252	0.041	-0.186	-0.630	0.001
25	A	25	GLU	-1	-0.835	-0.908	5.110	-0.394	-0.323	-0.001	-0.002	-0.068	0.000
26	A	26	GLU	-1	-0.806	-0.873	6.451	-1.829	-1.829	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.025	0.016	7.729	-0.169	-0.169	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.850	0.912	8.507	0.028	0.028	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.821	0.912	9.446	0.654	0.654	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.038	-0.010	11.433	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.926	0.964	13.349	0.763	0.763	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.019	0.013	11.028	0.072	0.072	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.033	0.000	14.323	0.176	0.176	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.038	-0.020	12.635	0.118	0.118	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.009	7.914	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.009	6.942	0.211	0.211	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.001	-0.025	5.053	-2.560	-2.560	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.037	0.002	1.888	-2.425	-2.759	5.845	-2.310	-3.202	-0.006
39	A	39	ALA	0	0.069	0.031	2.320	-10.876	-7.865	4.179	-2.941	-4.250	-0.046
40	A	40	ASN	0	0.013	-0.015	1.902	-9.994	-10.807	10.374	-3.447	-6.115	0.018
41	A	41	VAL	0	0.033	0.012	3.604	-0.128	0.110	0.019	0.013	-0.270	0.000
42	A	42	TYR	0	0.007	0.001	6.650	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.005	0.016	5.425	0.095	0.095	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.847	0.924	5.083	-1.237	-1.080	-0.001	-0.016	-0.141	0.000
45	A	45	HIS	0	0.044	0.011	2.809	0.785	2.407	0.363	-0.852	-1.134	-0.006
46	A	46	GLY	0	0.016	0.013	3.214	-1.072	-0.341	0.030	-0.220	-0.542	0.001
47	A	47	GLY	0	0.013	-0.010	2.865	-0.813	-0.206	0.051	-0.139	-0.518	0.000
48	A	48	GLY	0	0.007	0.013	3.056	-5.225	-2.911	0.190	-1.057	-1.447	-0.003
49	A	49	VAL	0	0.046	0.018	2.160	-7.914	-4.196	7.607	-2.493	-8.832	0.005
50	A	50	ALA	0	0.025	0.025	2.700	-1.562	-0.322	0.577	-0.410	-1.407	0.000
51	A	51	GLY	0	-0.025	-0.004	4.262	0.325	0.487	-0.001	-0.013	-0.148	0.000
52	A	52	ALA	0	-0.018	-0.011	3.055	-1.717	-0.952	0.126	-0.166	-0.725	0.000
53	A	53	LEU	0	0.021	-0.005	4.902	-0.899	-0.768	-0.001	-0.007	-0.124	0.000
54	A	54	ASN	0	0.043	0.001	7.296	-0.306	-0.306	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.939	0.979	7.691	-2.094	-2.094	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.023	-0.002	7.603	-0.131	-0.131	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.039	-0.006	9.657	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.017	-0.010	12.464	0.068	0.068	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.012	0.019	11.648	0.179	0.179	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.046	0.032	13.036	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.002	0.017	8.776	-0.167	-0.167	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.027	0.002	7.178	0.246	0.246	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.023	0.022	10.062	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.715	-0.835	13.322	-0.980	-0.980	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.028	-0.025	8.987	-0.227	-0.227	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.825	-0.925	11.017	0.718	0.718	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.954	-0.962	12.246	-0.138	-0.138	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.030	0.010	12.487	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.048	-0.027	9.912	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.044	-0.018	13.350	0.050	0.050	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.038	-0.005	16.200	0.030	0.030	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.075	-0.055	16.342	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	0.024	15.538	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.044	-0.031	11.156	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.009	8.440	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.956	0.964	11.273	0.861	0.861	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.007	8.203	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.017	-0.001	8.905	0.080	0.080	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.054	-0.019	10.436	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.029	-0.044	10.339	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	81	CYS	0	0.022	0.015	11.633	0.343	0.343	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.041	-0.007	12.467	-0.376	-0.376	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.006	0.019	10.967	0.229	0.229	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.045	0.017	14.694	-0.188	-0.188	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.019	0.007	14.226	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.003	-0.010	13.876	0.175	0.175	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.002	-0.010	12.557	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.061	-0.023	8.545	0.044	0.044	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.027	0.013	12.224	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.891	0.978	14.577	1.232	1.232	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.007	-0.005	16.227	0.208	0.208	0.000	0.000	0.000	0.000
92	A	92	CYS	0	0.008	0.002	10.310	-0.363	-0.363	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.022	0.009	11.501	0.278	0.278	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.037	-0.003	7.876	-1.697	-1.697	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.006	-0.005	7.282	0.901	0.901	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.029	0.014	5.319	-1.457	-1.457	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.027	0.013	4.265	-0.271	-0.116	0.000	-0.030	-0.124	0.000
98	A	98	PRO	0	0.022	0.013	5.136	0.193	0.260	-0.001	-0.005	-0.062	0.000
99	A	99	ASN	0	-0.010	-0.026	5.327	2.582	2.582	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.048	0.017	6.521	-0.679	-0.679	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.029	-0.010	7.041	-1.129	-1.129	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.845	0.920	7.765	-2.676	-2.676	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.025	0.023	10.187	-0.232	-0.232	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.784	-0.838	8.210	0.618	0.618	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.828	-0.918	11.458	0.180	0.180	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.045	0.011	9.795	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.026	0.017	11.349	-0.295	-0.295	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.048	-0.034	10.426	-0.243	-0.243	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.023	-0.013	6.820	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.880	0.935	9.769	0.564	0.564	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.006	-0.002	12.591	-0.112	-0.112	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.030	-0.018	7.863	-0.149	-0.149	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.058	0.012	7.452	-1.328	-1.328	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.830	-0.903	11.448	-1.249	-1.249	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.069	-0.024	11.227	0.318	0.318	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.031	-0.009	7.851	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.014	0.002	13.949	0.103	0.103	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.055	-0.013	17.089	0.181	0.181	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.021	-0.012	15.784	0.137	0.137	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.899	-0.935	17.877	-1.441	-1.441	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.027	0.003	14.541	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.027	0.023	11.512	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.006	0.027	6.654	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.029	0.008	6.765	0.125	0.125	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.020	0.001	2.773	-2.785	-1.140	0.353	-0.379	-1.619	-0.001
126	A	126	LEU	0	0.021	0.009	3.305	1.476	2.633	0.020	-0.192	-0.985	-0.001
127	A	127	LEU	0	0.004	0.002	2.823	-12.172	-9.526	0.753	-1.477	-1.921	-0.015
128	A	128	SER	0	0.026	-0.019	2.338	-0.893	-0.243	5.795	-2.959	-3.486	0.012
129	A	129	ALA	0	-0.020	0.002	2.400	3.390	2.273	0.743	2.794	-2.420	-0.006
130	A	130	GLY	0	-0.006	-0.003	2.239	-7.005	-5.338	9.273	-4.702	-6.238	0.013
131	A	131	ILE	0	-0.013	-0.022	2.283	-1.997	-4.981	2.319	4.993	-4.328	-0.001
132	A	132	PHE	0	-0.037	-0.022	2.302	-15.759	-12.033	11.473	-3.456	-11.743	-0.018
133	A	133	GLY	0	0.027	0.023	3.951	-3.283	-3.025	0.014	-0.024	-0.248	0.000
134	A	134	ALA	0	-0.004	0.008	5.505	-1.550	-1.550	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.794	-0.912	6.931	-1.266	-1.266	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.007	-0.002	5.764	-0.766	-0.766	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.015	-0.002	7.256	-0.800	-0.800	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.027	0.017	10.814	-0.219	-0.219	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.043	6.086	-0.457	-0.457	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.004	-0.007	8.690	-0.457	-0.457	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.906	0.938	10.259	1.674	1.674	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.035	0.031	11.616	0.144	0.144	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.029	-0.007	10.192	-0.090	-0.090	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.042	-0.022	12.347	0.169	0.169	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.916	-0.945	15.251	-1.342	-1.342	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.117	-0.055	14.356	0.307	0.307	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.081	-0.046	12.638	0.100	0.100	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.971	0.988	16.017	1.517	1.517	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.042	-0.005	17.205	0.060	0.060	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.023	-0.002	16.197	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.018	0.004	10.108	-0.180	-0.180	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.022	-0.008	10.203	0.179	0.179	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.008	-0.009	6.673	-0.669	-0.669	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.003	0.005	3.355	1.050	1.619	0.029	-0.098	-0.500	0.000
155	A	155	VAL	0	-0.018	-0.017	2.699	-11.540	-9.367	1.834	-1.649	-2.358	-0.022
156	A	156	PHE	0	0.007	0.004	2.589	-1.555	2.725	3.372	-1.880	-5.771	-0.002
157	A	157	ASP	-1	-0.783	-0.896	3.707	0.578	1.095	0.018	-0.058	-0.476	0.000
158	A	158	LYS	1	0.871	0.928	7.188	0.164	0.164	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.023	-0.017	9.755	-0.211	-0.211	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.020	-0.017	5.833	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.015	0.007	7.745	-0.348	-0.348	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.789	-0.891	9.316	-1.146	-1.146	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.918	0.964	12.151	0.847	0.847	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.035	-0.014	7.695	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.026	-0.008	11.695	0.111	0.111	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.076	-0.041	13.914	0.223	0.223	0.000	0.000	0.000	0.000
167	A	167	SER	-1	-0.923	-0.935	14.779	-1.351	-1.351	0.000	0.000	0.000	0.000
168	A	305	HOH	0	-0.012	-0.020	11.244	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	307	HOH	0	-0.016	-0.018	1.864	-3.959	-7.731	8.111	-2.247	-2.091	0.011
170	A	308	HOH	0	0.008	0.007	10.084	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	309	HOH	0	0.003	-0.007	2.325	-0.285	1.504	2.804	-2.005	-2.588	-0.014
172	A	312	HOH	0	-0.009	-0.032	11.975	-0.127	-0.127	0.000	0.000	0.000	0.000
173	A	314	HOH	0	-0.051	-0.045	17.511	0.004	0.004	0.000	0.000	0.000	0.000
174	A	317	HOH	0	-0.035	-0.036	5.725	-0.354	-0.354	0.000	0.000	0.000	0.000
175	A	318	HOH	0	-0.018	-0.022	7.431	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	319	HOH	0	-0.004	-0.025	14.389	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	320	HOH	0	-0.061	-0.046	17.608	0.022	0.022	0.000	0.000	0.000	0.000
178	A	322	HOH	0	-0.024	-0.019	15.514	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	323	HOH	0	-0.041	-0.023	5.818	0.239	0.239	0.000	0.000	0.000	0.000
180	A	327	HOH	0	-0.007	-0.024	2.350	-3.546	-1.990	0.879	-1.222	-1.213	-0.014
181	A	330	HOH	0	0.015	0.001	1.721	-8.221	-14.080	11.926	-3.542	-2.525	0.028
182	A	332	HOH	0	-0.007	-0.018	16.496	0.091	0.091	0.000	0.000	0.000	0.000
183	A	339	HOH	0	-0.008	-0.030	5.517	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	342	HOH	0	0.004	0.001	12.266	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	343	HOH	0	-0.008	-0.006	7.195	-0.218	-0.218	0.000	0.000	0.000	0.000
186	A	344	HOH	0	0.033	0.022	12.877	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	349	HOH	0	-0.024	-0.004	4.620	0.123	0.164	0.000	-0.002	-0.039	0.000

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Interactive mode: IFIE and PIEDA for fragment #188(A:201:XYJ )