FMO DATABASE

FMODB ID: 6311Z

Calculation Name: 7JJC-CG-Xray89

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 7JJC

Chain ID: CG

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1831243.860085
FMO2-HF: Nuclear repulsion	1762616.54634
FMO2-HF: Total energy	-68627.313744
FMO2-MP2: Total energy	-68826.315379

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(C:-3:GLY )

Summations of interaction energy for fragment #1(C:-3:GLY )

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.
-1.746	1.201	0.084	-1.506	-1.525	0

Interaction energy analysis for fragmet #1(C:-3:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.021

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].
3	C	-1	HIS	0	-0.052	-0.024	2.931	-1.602	1.345	0.084	-1.506	-1.525
4	C	0	MET	0	-0.006	-0.014	6.102	0.295	0.295	0.000	0.000	0.000
5	C	273	PHE	0	-0.008	-0.002	9.816	0.141	0.141	0.000	0.000	0.000
6	C	274	LYS	1	0.848	0.932	12.743	0.595	0.595	0.000	0.000	0.000
7	C	424	CYS	0	-0.098	-0.038	15.238	0.023	0.023	0.000	0.000	0.000
8	C	276	MET	0	0.010	0.020	18.727	0.015	0.015	0.000	0.000	0.000
9	C	277	GLU	-1	-0.770	-0.857	16.419	-0.389	-0.389	0.000	0.000	0.000
10	C	278	ALA	0	0.006	0.006	19.721	0.009	0.009	0.000	0.000	0.000
11	C	279	LEU	0	-0.027	-0.031	20.014	-0.014	-0.014	0.000	0.000	0.000
12	C	280	GLY	0	0.046	0.022	21.740	0.004	0.004	0.000	0.000	0.000
13	C	281	MET	0	-0.047	-0.003	23.481	0.017	0.017	0.000	0.000	0.000
14	C	282	GLU	-1	-0.890	-0.914	26.259	-0.069	-0.069	0.000	0.000	0.000
15	C	283	SER	0	-0.053	-0.045	21.678	0.015	0.015	0.000	0.000	0.000
16	C	284	GLY	0	0.002	0.004	24.625	0.016	0.016	0.000	0.000	0.000
17	C	285	GLU	-1	-0.808	-0.832	18.745	-0.190	-0.190	0.000	0.000	0.000
18	C	286	ILE	0	-0.065	-0.008	22.620	-0.002	-0.002	0.000	0.000	0.000
19	C	287	HIS	0	0.072	0.039	23.964	0.014	0.014	0.000	0.000	0.000
20	C	288	SER	0	0.037	-0.002	27.941	-0.008	-0.008	0.000	0.000	0.000
21	C	289	ASP	-1	-0.857	-0.868	30.875	-0.045	-0.045	0.000	0.000	0.000
22	C	290	GLN	0	0.058	0.044	25.198	0.005	0.005	0.000	0.000	0.000
23	C	291	ILE	0	-0.031	-0.006	30.106	-0.009	-0.009	0.000	0.000	0.000
24	C	292	THR	0	0.016	0.002	32.971	0.005	0.005	0.000	0.000	0.000
25	C	293	ALA	0	-0.001	-0.020	36.466	-0.005	-0.005	0.000	0.000	0.000
26	C	294	SER	0	-0.027	-0.023	39.404	0.002	0.002	0.000	0.000	0.000
27	C	295	SER	0	0.014	-0.014	42.624	0.004	0.004	0.000	0.000	0.000
28	C	296	GLN	0	-0.006	-0.009	42.425	-0.001	-0.001	0.000	0.000	0.000
29	C	297	TYR	0	-0.060	-0.029	44.922	0.002	0.002	0.000	0.000	0.000
30	C	298	SER	0	-0.013	-0.029	46.744	0.002	0.002	0.000	0.000	0.000
31	C	299	THR	0	0.087	0.038	44.889	-0.002	-0.002	0.000	0.000	0.000
32	C	300	ASN	0	-0.098	-0.048	43.923	0.000	0.000	0.000	0.000	0.000
33	C	301	TRP	0	-0.042	-0.030	42.643	-0.002	-0.002	0.000	0.000	0.000
34	C	302	SER	0	0.018	-0.007	39.488	-0.003	-0.003	0.000	0.000	0.000
35	C	303	ALA	0	0.060	0.017	36.929	-0.002	-0.002	0.000	0.000	0.000
36	C	304	GLU	-1	-0.775	-0.835	35.147	-0.042	-0.042	0.000	0.000	0.000
37	C	305	ARG	1	0.795	0.887	34.985	0.025	0.025	0.000	0.000	0.000
38	C	306	SER	0	-0.031	-0.039	34.549	-0.003	-0.003	0.000	0.000	0.000
39	C	307	ARG	1	0.834	0.906	27.742	0.049	0.049	0.000	0.000	0.000
40	C	308	LEU	0	0.001	-0.001	28.856	0.006	0.006	0.000	0.000	0.000
41	C	309	ASN	0	0.012	-0.002	29.697	0.007	0.007	0.000	0.000	0.000
42	C	310	TYR	0	0.000	0.023	32.967	0.008	0.008	0.000	0.000	0.000
43	C	311	PRO	0	0.027	0.017	34.879	-0.001	-0.001	0.000	0.000	0.000
44	C	312	GLU	-1	-0.853	-0.888	37.444	-0.015	-0.015	0.000	0.000	0.000
45	C	313	ASN	0	0.002	0.001	40.396	-0.001	-0.001	0.000	0.000	0.000
46	C	314	GLY	0	0.054	0.033	38.856	-0.002	-0.002	0.000	0.000	0.000
47	C	315	TRP	0	-0.014	0.007	38.568	0.001	0.001	0.000	0.000	0.000
48	C	316	THR	0	-0.032	-0.047	40.225	-0.002	-0.002	0.000	0.000	0.000
49	C	317	PRO	0	-0.023	0.015	43.096	0.003	0.003	0.000	0.000	0.000
50	C	318	GLY	0	0.039	0.006	45.104	0.002	0.002	0.000	0.000	0.000
51	C	319	GLU	-1	-0.834	-0.901	48.198	-0.033	-0.033	0.000	0.000	0.000
52	C	320	ASP	-1	-0.754	-0.830	47.910	-0.045	-0.045	0.000	0.000	0.000
53	C	321	SER	0	0.012	-0.003	48.123	0.000	0.000	0.000	0.000	0.000
54	C	322	TYR	0	0.035	0.001	46.053	-0.001	-0.001	0.000	0.000	0.000
55	C	323	ARG	1	0.869	0.946	45.235	0.046	0.046	0.000	0.000	0.000
56	C	324	GLU	-1	-0.817	-0.839	44.089	-0.049	-0.049	0.000	0.000	0.000
57	C	325	TRP	0	-0.004	-0.012	38.225	-0.005	-0.005	0.000	0.000	0.000
58	C	326	ILE	0	-0.013	0.010	35.480	0.005	0.005	0.000	0.000	0.000
59	C	327	GLN	0	0.005	0.007	33.816	-0.006	-0.006	0.000	0.000	0.000
60	C	328	VAL	0	0.022	0.013	28.160	0.006	0.006	0.000	0.000	0.000
61	C	329	ASP	-1	-0.752	-0.831	28.767	-0.115	-0.115	0.000	0.000	0.000
62	C	330	LEU	0	-0.011	-0.014	23.924	0.003	0.003	0.000	0.000	0.000
63	C	331	GLY	0	0.019	0.017	24.016	-0.006	-0.006	0.000	0.000	0.000
64	C	332	LEU	0	-0.057	-0.038	19.268	0.001	0.001	0.000	0.000	0.000
65	C	333	LEU	0	-0.035	-0.013	23.436	-0.003	-0.003	0.000	0.000	0.000
66	C	334	ARG	1	0.929	0.967	18.074	0.256	0.256	0.000	0.000	0.000
67	C	335	PHE	0	0.013	0.000	18.666	0.016	0.016	0.000	0.000	0.000
68	C	336	VAL	0	-0.008	-0.004	21.485	-0.009	-0.009	0.000	0.000	0.000
69	C	337	THR	0	-0.007	-0.046	22.386	-0.007	-0.007	0.000	0.000	0.000
70	C	338	ALA	0	0.008	0.013	25.215	0.009	0.009	0.000	0.000	0.000
71	C	339	VAL	0	-0.001	0.005	27.220	-0.002	-0.002	0.000	0.000	0.000
72	C	340	GLY	0	-0.006	0.019	29.506	0.001	0.001	0.000	0.000	0.000
73	C	341	THR	0	-0.032	-0.032	30.715	0.003	0.003	0.000	0.000	0.000
74	C	342	GLN	0	0.005	0.002	33.935	0.000	0.000	0.000	0.000	0.000
75	C	343	GLY	0	0.003	0.018	36.348	0.000	0.000	0.000	0.000	0.000
76	C	344	ALA	0	-0.015	0.005	39.056	0.000	0.000	0.000	0.000	0.000
77	C	345	ILE	0	-0.044	-0.031	41.518	0.001	0.001	0.000	0.000	0.000
78	C	346	SER	0	-0.025	-0.011	44.081	0.002	0.002	0.000	0.000	0.000
79	C	347	LYS	1	0.873	0.915	42.839	0.016	0.016	0.000	0.000	0.000
80	C	348	GLU	-1	-0.810	-0.891	46.982	-0.020	-0.020	0.000	0.000	0.000
81	C	349	THR	0	-0.026	-0.044	50.194	0.001	0.001	0.000	0.000	0.000
82	C	350	LYS	1	0.835	0.911	46.018	0.022	0.022	0.000	0.000	0.000
83	C	351	LYS	1	0.900	0.949	49.309	0.030	0.030	0.000	0.000	0.000
84	C	352	LYS	1	0.938	0.967	46.142	0.032	0.032	0.000	0.000	0.000
85	C	353	TYR	0	-0.033	-0.020	44.717	0.000	0.000	0.000	0.000	0.000
86	C	354	TYR	0	0.067	0.025	41.464	-0.001	-0.001	0.000	0.000	0.000
87	C	355	VAL	0	-0.004	-0.001	40.282	0.002	0.002	0.000	0.000	0.000
88	C	356	LYS	1	0.859	0.931	40.843	0.052	0.052	0.000	0.000	0.000
89	C	357	THR	0	0.016	0.029	40.724	-0.003	-0.003	0.000	0.000	0.000
90	C	358	TYR	0	0.050	0.017	34.549	0.003	0.003	0.000	0.000	0.000
91	C	359	LYS	1	0.920	0.975	38.457	0.073	0.073	0.000	0.000	0.000
92	C	360	ILE	0	0.026	0.018	32.317	0.003	0.003	0.000	0.000	0.000
93	C	361	ASP	-1	-0.736	-0.813	35.840	-0.095	-0.095	0.000	0.000	0.000
94	C	362	VAL	0	-0.004	-0.010	30.512	-0.002	-0.002	0.000	0.000	0.000
95	C	363	SER	0	0.042	0.003	31.440	0.006	0.006	0.000	0.000	0.000
96	C	364	SER	0	0.024	0.008	29.598	-0.004	-0.004	0.000	0.000	0.000
97	C	365	ASN	0	0.021	-0.007	30.203	-0.005	-0.005	0.000	0.000	0.000
98	C	366	GLY	0	0.022	0.022	32.901	0.006	0.006	0.000	0.000	0.000
99	C	367	GLU	-1	-0.999	-0.995	34.750	-0.064	-0.064	0.000	0.000	0.000
100	C	368	ASP	-1	-0.869	-0.923	36.866	-0.085	-0.085	0.000	0.000	0.000
101	C	369	TRP	0	-0.077	-0.035	33.992	-0.011	-0.011	0.000	0.000	0.000
102	C	370	ILE	0	-0.003	0.004	35.010	0.004	0.004	0.000	0.000	0.000
103	C	371	THR	0	-0.075	-0.063	35.851	-0.002	-0.002	0.000	0.000	0.000
104	C	372	ILE	0	0.015	0.019	31.818	-0.002	-0.002	0.000	0.000	0.000
105	C	373	LYS	1	0.875	0.927	35.732	0.101	0.101	0.000	0.000	0.000
106	C	374	GLU	-1	-0.824	-0.917	35.136	-0.151	-0.151	0.000	0.000	0.000
107	C	375	GLY	0	0.014	0.025	38.840	0.007	0.007	0.000	0.000	0.000
108	C	376	ASN	0	-0.008	-0.016	41.635	0.005	0.005	0.000	0.000	0.000
109	C	377	LYS	1	0.931	0.966	42.678	0.096	0.096	0.000	0.000	0.000
110	C	378	PRO	0	-0.034	-0.019	40.279	-0.005	-0.005	0.000	0.000	0.000
111	C	379	VAL	0	0.026	0.024	35.911	0.004	0.004	0.000	0.000	0.000
112	C	380	LEU	0	-0.019	-0.005	38.936	0.002	0.002	0.000	0.000	0.000
113	C	381	PHE	0	0.001	-0.003	33.170	0.000	0.000	0.000	0.000	0.000
114	C	382	GLN	0	-0.016	-0.016	37.181	0.011	0.011	0.000	0.000	0.000
115	C	383	GLY	0	0.049	0.012	36.712	-0.006	-0.006	0.000	0.000	0.000
116	C	384	ASN	0	-0.046	-0.008	36.189	-0.001	-0.001	0.000	0.000	0.000
117	C	385	THR	0	0.065	0.008	39.517	0.002	0.002	0.000	0.000	0.000
118	C	386	ASN	0	-0.015	-0.023	39.877	0.003	0.003	0.000	0.000	0.000
119	C	387	PRO	0	-0.033	-0.009	40.626	-0.004	-0.004	0.000	0.000	0.000
120	C	388	THR	0	-0.018	-0.015	38.564	0.002	0.002	0.000	0.000	0.000
121	C	389	ASP	-1	-0.809	-0.873	35.799	-0.062	-0.062	0.000	0.000	0.000
122	C	390	VAL	0	0.042	0.031	29.977	0.000	0.000	0.000	0.000	0.000
123	C	391	VAL	0	-0.034	-0.006	33.343	-0.002	-0.002	0.000	0.000	0.000
124	C	392	VAL	0	0.034	0.013	27.708	-0.002	-0.002	0.000	0.000	0.000
125	C	393	ALA	0	-0.035	-0.001	31.027	0.001	0.001	0.000	0.000	0.000
126	C	394	VAL	0	0.012	0.002	27.995	-0.006	-0.006	0.000	0.000	0.000
127	C	395	PHE	0	-0.015	-0.022	28.071	0.013	0.013	0.000	0.000	0.000
128	C	396	PRO	0	0.021	0.012	29.971	-0.007	-0.007	0.000	0.000	0.000
129	C	397	LYS	1	0.961	0.983	27.584	0.224	0.224	0.000	0.000	0.000
130	C	398	PRO	0	0.005	-0.006	23.128	0.011	0.011	0.000	0.000	0.000
131	C	399	LEU	0	-0.037	-0.007	25.303	0.004	0.004	0.000	0.000	0.000
132	C	400	ILE	0	0.003	0.009	22.880	-0.011	-0.011	0.000	0.000	0.000
133	C	401	THR	0	-0.015	-0.010	25.213	0.023	0.023	0.000	0.000	0.000
134	C	402	ARG	1	0.836	0.901	25.449	0.097	0.097	0.000	0.000	0.000
135	C	403	PHE	0	-0.013	0.005	27.272	0.004	0.004	0.000	0.000	0.000
136	C	404	VAL	0	0.000	-0.007	28.044	-0.007	-0.007	0.000	0.000	0.000
137	C	405	ARG	1	0.893	0.950	31.123	0.088	0.088	0.000	0.000	0.000
138	C	406	ILE	0	0.007	0.001	32.750	-0.003	-0.003	0.000	0.000	0.000
139	C	407	LYS	1	0.806	0.895	36.316	0.093	0.093	0.000	0.000	0.000
140	C	408	PRO	0	-0.009	-0.006	40.005	-0.003	-0.003	0.000	0.000	0.000
141	C	409	ALA	0	-0.052	-0.028	41.939	0.002	0.002	0.000	0.000	0.000
142	C	410	THR	0	-0.022	-0.022	44.158	0.004	0.004	0.000	0.000	0.000
143	C	411	TRP	0	0.027	0.009	44.349	-0.004	-0.004	0.000	0.000	0.000
144	C	412	GLU	-1	-0.857	-0.909	46.143	-0.045	-0.045	0.000	0.000	0.000
145	C	413	THR	0	-0.050	-0.024	47.624	0.001	0.001	0.000	0.000	0.000
146	C	414	GLY	0	-0.028	-0.036	48.045	0.002	0.002	0.000	0.000	0.000
147	C	415	ILE	0	-0.014	-0.002	42.874	-0.002	-0.002	0.000	0.000	0.000
148	C	416	SER	0	0.009	-0.009	42.338	0.003	0.003	0.000	0.000	0.000
149	C	417	MET	0	-0.059	-0.011	36.661	-0.003	-0.003	0.000	0.000	0.000
150	C	418	ARG	1	0.825	0.925	34.333	0.055	0.055	0.000	0.000	0.000
151	C	419	PHE	0	0.016	-0.013	30.547	-0.004	-0.004	0.000	0.000	0.000
152	C	420	GLU	-1	-0.699	-0.824	25.640	-0.124	-0.124	0.000	0.000	0.000
153	C	421	VAL	0	-0.017	-0.011	25.369	-0.002	-0.002	0.000	0.000	0.000
154	C	422	TYR	0	0.016	0.010	22.979	0.000	0.000	0.000	0.000	0.000
155	C	423	GLY	0	0.063	0.003	21.244	0.010	0.010	0.000	0.000	0.000
156	C	425	LYS	1	0.844	0.893	14.104	0.314	0.314	0.000	0.000	0.000
157	C	426	ILE	0	0.007	0.007	7.940	-0.032	-0.032	0.000	0.000	0.000
158	C	427	THR	-1	-0.852	-0.908	7.817	-1.311	-1.311	0.000	0.000	0.000
159	G	679	ASN	0	0.020	-0.004	60.987	0.000	0.000	0.000	0.000	0.000
160	G	680	SER	0	-0.003	0.007	61.226	0.001	0.001	0.000	0.000	0.000
161	G	681	PRO	0	0.005	-0.005	58.913	-0.001	-0.001	0.000	0.000	0.000
162	G	682	ARG	1	0.861	0.905	52.846	0.031	0.031	0.000	0.000	0.000
163	G	683	ARG	1	0.963	0.996	55.326	0.026	0.026	0.000	0.000	0.000
164	G	684	ALA	0	0.034	0.022	53.531	-0.001	-0.001	0.000	0.000	0.000
165	G	685	ARG	0	0.091	0.106	46.833	0.010	0.010	0.000	0.000	0.000
166	C	601	HOH	0	-0.021	-0.037	37.451	0.001	0.001	0.000	0.000	0.000
167	C	602	HOH	0	-0.007	-0.015	19.378	0.003	0.003	0.000	0.000	0.000
168	C	603	HOH	0	-0.048	-0.056	42.853	-0.001	-0.001	0.000	0.000	0.000
169	C	604	HOH	0	-0.049	-0.048	23.530	-0.003	-0.003	0.000	0.000	0.000
170	C	605	HOH	0	-0.034	-0.025	38.462	0.000	0.000	0.000	0.000	0.000
171	C	606	HOH	0	0.031	0.029	37.327	-0.001	-0.001	0.000	0.000	0.000
172	C	607	HOH	0	-0.009	-0.029	38.804	0.001	0.001	0.000	0.000	0.000
173	C	608	HOH	0	-0.027	-0.038	23.867	0.000	0.000	0.000	0.000	0.000
174	C	609	HOH	0	-0.006	-0.009	31.934	-0.003	-0.003	0.000	0.000	0.000
175	C	610	HOH	0	-0.045	-0.037	15.260	-0.024	-0.024	0.000	0.000	0.000
176	C	611	HOH	0	0.000	0.000	12.898	-0.023	-0.023	0.000	0.000	0.000
177	C	612	HOH	0	-0.016	-0.014	32.699	-0.002	-0.002	0.000	0.000	0.000
178	C	613	HOH	0	-0.031	-0.031	19.135	-0.011	-0.011	0.000	0.000	0.000
179	C	614	HOH	0	-0.037	-0.043	39.215	-0.001	-0.001	0.000	0.000	0.000
180	C	615	HOH	0	-0.044	-0.040	33.267	0.004	0.004	0.000	0.000	0.000
181	C	616	HOH	0	-0.014	-0.010	33.959	-0.001	-0.001	0.000	0.000	0.000
182	C	617	HOH	0	-0.025	-0.025	37.609	0.001	0.001	0.000	0.000	0.000
183	C	618	HOH	0	-0.036	-0.028	34.490	0.001	0.001	0.000	0.000	0.000
184	C	619	HOH	0	0.022	0.014	33.325	-0.003	-0.003	0.000	0.000	0.000
185	C	620	HOH	0	-0.029	-0.046	31.236	-0.001	-0.001	0.000	0.000	0.000
186	C	621	HOH	0	-0.009	-0.020	40.135	-0.001	-0.001	0.000	0.000	0.000
187	C	622	HOH	0	-0.037	-0.028	32.964	-0.001	-0.001	0.000	0.000	0.000
188	C	623	HOH	0	-0.033	-0.037	40.653	0.002	0.002	0.000	0.000	0.000
189	C	624	HOH	0	0.013	0.008	29.055	-0.002	-0.002	0.000	0.000	0.000
190	C	625	HOH	0	-0.045	-0.036	30.637	0.000	0.000	0.000	0.000	0.000
191	C	626	HOH	0	-0.014	-0.020	23.818	-0.006	-0.006	0.000	0.000	0.000
192	C	627	HOH	0	-0.039	-0.033	35.905	0.002	0.002	0.000	0.000	0.000
193	C	628	HOH	0	0.017	0.014	35.092	0.001	0.001	0.000	0.000	0.000
194	C	629	HOH	0	0.002	0.001	32.344	-0.003	-0.003	0.000	0.000	0.000
195	C	630	HOH	0	0.022	0.019	35.147	-0.001	-0.001	0.000	0.000	0.000
196	C	631	HOH	0	0.000	0.000	33.835	-0.004	-0.004	0.000	0.000	0.000
197	G	701	HOH	0	-0.011	-0.008	55.400	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-3:GLY )