FMO DATABASE

FMODB ID: R1778

Calculation Name: 7JJC-AE-Xray89

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 7JJC

Chain ID: AE

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1795229.283419
FMO2-HF: Nuclear repulsion	1727805.709284
FMO2-HF: Total energy	-67423.574135
FMO2-MP2: Total energy	-67618.88604

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(A:-3:GLY )

Summations of interaction energy for fragment #1(A:-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.
-5.658	-3.129	0.182	-1.324	-1.387	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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].
3	A	-1	HIS	1	0.860	0.908	3.219	-5.839	-3.310	0.182	-1.324	-1.387	0.006
4	A	0	MET	0	0.027	0.012	5.790	-0.174	-0.174	0.000	0.000	0.000	0.000
5	A	273	PHE	0	-0.005	0.006	9.260	0.082	0.082	0.000	0.000	0.000	0.000
6	A	274	LYS	1	0.911	0.964	12.549	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	424	CYS	0	-0.095	-0.042	15.212	0.032	0.032	0.000	0.000	0.000	0.000
8	A	276	MET	0	0.019	0.017	18.731	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	277	GLU	-1	-0.831	-0.891	16.651	0.081	0.081	0.000	0.000	0.000	0.000
10	A	278	ALA	0	-0.009	-0.001	20.223	0.011	0.011	0.000	0.000	0.000	0.000
11	A	279	LEU	0	-0.028	-0.030	20.546	0.023	0.023	0.000	0.000	0.000	0.000
12	A	280	GLY	0	0.064	0.019	22.336	0.017	0.017	0.000	0.000	0.000	0.000
13	A	281	MET	0	-0.044	-0.002	23.999	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	282	GLU	-1	-0.874	-0.922	26.240	0.040	0.040	0.000	0.000	0.000	0.000
15	A	283	SER	0	-0.021	-0.032	22.854	0.001	0.001	0.000	0.000	0.000	0.000
16	A	284	GLY	0	0.024	0.021	24.886	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	285	GLU	-1	-0.863	-0.878	19.558	0.267	0.267	0.000	0.000	0.000	0.000
18	A	286	ILE	0	-0.047	-0.003	23.174	0.015	0.015	0.000	0.000	0.000	0.000
19	A	287	HIS	0	0.080	0.038	24.437	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	288	SER	0	0.019	-0.017	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	289	ASP	-1	-0.893	-0.906	31.569	0.114	0.114	0.000	0.000	0.000	0.000
22	A	290	GLN	0	-0.001	0.000	25.947	0.000	0.000	0.000	0.000	0.000	0.000
23	A	291	ILE	0	-0.040	-0.006	30.823	0.000	0.000	0.000	0.000	0.000	0.000
24	A	292	THR	0	-0.010	-0.012	33.741	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	293	ALA	0	-0.001	-0.023	37.225	0.000	0.000	0.000	0.000	0.000	0.000
26	A	294	SER	0	-0.023	-0.024	40.122	0.001	0.001	0.000	0.000	0.000	0.000
27	A	295	SER	0	0.005	-0.008	43.427	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	296	GLN	0	0.015	0.004	42.274	0.003	0.003	0.000	0.000	0.000	0.000
29	A	297	TYR	0	-0.017	-0.006	45.187	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	298	SER	0	0.024	-0.012	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	299	THR	0	0.060	0.025	44.256	0.001	0.001	0.000	0.000	0.000	0.000
32	A	300	ASN	0	-0.021	0.001	43.240	0.003	0.003	0.000	0.000	0.000	0.000
33	A	301	TRP	0	-0.093	-0.059	42.801	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	302	SER	0	0.030	-0.019	40.257	0.000	0.000	0.000	0.000	0.000	0.000
35	A	303	ALA	0	0.060	0.019	37.771	0.000	0.000	0.000	0.000	0.000	0.000
36	A	304	GLU	-1	-0.817	-0.858	35.259	0.060	0.060	0.000	0.000	0.000	0.000
37	A	305	ARG	1	0.831	0.919	34.974	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	306	SER	0	-0.056	-0.040	35.015	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	307	ARG	1	0.847	0.914	28.339	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	308	LEU	0	-0.001	-0.001	29.075	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	309	ASN	0	-0.052	-0.043	29.996	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	310	TYR	0	0.034	0.030	33.175	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	311	PRO	0	0.041	0.030	34.778	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	312	GLU	-1	-0.951	-0.985	37.407	0.024	0.024	0.000	0.000	0.000	0.000
45	A	313	ASN	0	-0.015	-0.014	40.439	0.001	0.001	0.000	0.000	0.000	0.000
46	A	314	GLY	0	0.079	0.039	39.093	0.000	0.000	0.000	0.000	0.000	0.000
47	A	315	TRP	0	-0.007	0.011	38.979	0.000	0.000	0.000	0.000	0.000	0.000
48	A	316	THR	0	-0.014	-0.035	40.572	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	317	PRO	0	-0.036	0.009	43.893	0.001	0.001	0.000	0.000	0.000	0.000
50	A	318	GLY	0	0.017	-0.003	45.635	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	319	GLU	-1	-0.842	-0.925	49.060	0.026	0.026	0.000	0.000	0.000	0.000
52	A	320	ASP	-1	-0.797	-0.866	48.746	0.031	0.031	0.000	0.000	0.000	0.000
53	A	321	SER	0	0.016	-0.003	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	322	TYR	0	0.050	0.011	45.833	0.002	0.002	0.000	0.000	0.000	0.000
55	A	323	ARG	1	0.863	0.921	45.120	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	324	GLU	-1	-0.799	-0.829	44.736	0.046	0.046	0.000	0.000	0.000	0.000
57	A	325	TRP	0	-0.046	-0.038	38.546	0.001	0.001	0.000	0.000	0.000	0.000
58	A	326	ILE	0	-0.012	0.008	36.115	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	327	GLN	0	-0.005	0.004	34.660	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	328	VAL	0	0.031	0.012	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	329	ASP	-1	-0.777	-0.840	29.510	0.149	0.149	0.000	0.000	0.000	0.000
62	A	330	LEU	0	0.002	-0.004	24.688	0.004	0.004	0.000	0.000	0.000	0.000
63	A	331	GLY	0	0.028	0.023	24.760	0.021	0.021	0.000	0.000	0.000	0.000
64	A	332	LEU	0	-0.035	-0.024	20.117	0.009	0.009	0.000	0.000	0.000	0.000
65	A	333	LEU	0	-0.032	-0.012	23.563	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	334	ARG	1	0.889	0.949	18.381	-0.254	-0.254	0.000	0.000	0.000	0.000
67	A	335	PHE	0	0.023	0.001	18.671	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	336	VAL	0	-0.010	-0.012	21.784	0.004	0.004	0.000	0.000	0.000	0.000
69	A	337	THR	0	-0.009	-0.049	22.349	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	338	ALA	0	0.016	0.017	25.295	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	339	VAL	0	-0.004	0.015	27.648	0.011	0.011	0.000	0.000	0.000	0.000
72	A	340	GLY	0	0.006	0.017	30.070	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	341	THR	0	-0.014	-0.008	31.149	0.005	0.005	0.000	0.000	0.000	0.000
74	A	342	GLN	0	0.014	-0.007	34.253	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	343	GLY	0	0.027	0.038	36.804	0.003	0.003	0.000	0.000	0.000	0.000
76	A	344	ALA	0	-0.005	0.007	39.195	0.002	0.002	0.000	0.000	0.000	0.000
77	A	345	ILE	0	-0.053	-0.028	41.590	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	346	SER	0	-0.034	-0.043	44.009	0.001	0.001	0.000	0.000	0.000	0.000
79	A	347	LYS	1	0.916	0.957	41.174	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	348	GLU	-1	-0.768	-0.868	46.611	0.023	0.023	0.000	0.000	0.000	0.000
81	A	349	THR	0	-0.046	-0.035	49.728	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	350	LYS	1	0.823	0.913	47.861	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	351	LYS	1	0.876	0.947	49.215	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	352	LYS	1	0.929	0.966	46.325	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	353	TYR	0	-0.052	-0.041	44.831	0.000	0.000	0.000	0.000	0.000	0.000
86	A	354	TYR	0	0.063	0.013	41.958	0.000	0.000	0.000	0.000	0.000	0.000
87	A	355	VAL	0	-0.003	0.003	40.840	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	356	LYS	1	0.836	0.917	41.310	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	357	THR	0	-0.037	-0.019	41.158	0.000	0.000	0.000	0.000	0.000	0.000
90	A	358	TYR	0	0.014	-0.017	34.920	0.002	0.002	0.000	0.000	0.000	0.000
91	A	359	LYS	1	0.877	0.946	38.922	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	360	ILE	0	0.028	0.015	32.724	0.001	0.001	0.000	0.000	0.000	0.000
93	A	361	ASP	-1	-0.790	-0.860	36.138	0.062	0.062	0.000	0.000	0.000	0.000
94	A	362	VAL	0	-0.023	-0.014	30.671	0.004	0.004	0.000	0.000	0.000	0.000
95	A	363	SER	0	0.042	0.005	31.914	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	364	SER	0	0.044	0.023	30.107	0.006	0.006	0.000	0.000	0.000	0.000
97	A	365	ASN	0	0.016	-0.006	30.901	0.012	0.012	0.000	0.000	0.000	0.000
98	A	366	GLY	0	0.033	0.038	33.653	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	367	GLU	-1	-0.946	-0.969	35.404	0.088	0.088	0.000	0.000	0.000	0.000
100	A	368	ASP	-1	-0.857	-0.916	37.447	0.077	0.077	0.000	0.000	0.000	0.000
101	A	369	TRP	0	-0.080	-0.037	34.559	0.006	0.006	0.000	0.000	0.000	0.000
102	A	370	ILE	0	0.012	0.007	34.248	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	371	THR	0	-0.078	-0.062	35.906	0.001	0.001	0.000	0.000	0.000	0.000
104	A	372	ILE	0	0.016	0.024	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	373	LYS	1	0.822	0.906	35.637	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	374	GLU	-1	-0.912	-0.948	36.306	0.043	0.043	0.000	0.000	0.000	0.000
107	A	375	GLY	0	0.042	0.016	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	376	ASN	0	0.027	-0.004	39.836	0.000	0.000	0.000	0.000	0.000	0.000
109	A	377	LYS	1	0.980	1.000	41.718	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	378	PRO	0	-0.031	-0.018	40.081	0.001	0.001	0.000	0.000	0.000	0.000
111	A	379	VAL	0	0.006	0.015	35.718	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	380	LEU	0	-0.020	-0.006	38.806	0.002	0.002	0.000	0.000	0.000	0.000
113	A	381	PHE	0	0.017	0.006	33.202	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	382	GLN	0	-0.027	-0.030	37.608	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	383	GLY	0	0.047	0.031	37.386	0.001	0.001	0.000	0.000	0.000	0.000
116	A	384	ASN	0	-0.023	0.021	36.865	0.001	0.001	0.000	0.000	0.000	0.000
117	A	385	THR	0	0.028	0.001	40.091	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	386	ASN	0	-0.059	-0.031	40.386	0.001	0.001	0.000	0.000	0.000	0.000
119	A	387	PRO	0	-0.006	-0.021	41.341	0.002	0.002	0.000	0.000	0.000	0.000
120	A	388	THR	0	-0.024	-0.011	38.822	0.003	0.003	0.000	0.000	0.000	0.000
121	A	389	ASP	-1	-0.829	-0.892	36.387	0.007	0.007	0.000	0.000	0.000	0.000
122	A	390	VAL	0	0.005	-0.003	30.429	0.004	0.004	0.000	0.000	0.000	0.000
123	A	391	VAL	0	-0.027	0.000	33.757	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	392	VAL	0	0.019	0.015	28.452	0.007	0.007	0.000	0.000	0.000	0.000
125	A	393	ALA	0	-0.006	0.007	31.722	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	394	VAL	0	0.017	-0.004	28.099	0.008	0.008	0.000	0.000	0.000	0.000
127	A	395	PHE	0	-0.027	-0.034	28.120	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	396	PRO	0	0.019	0.005	29.632	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	397	LYS	1	0.923	0.959	26.903	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	398	PRO	0	0.015	0.002	22.886	0.003	0.003	0.000	0.000	0.000	0.000
131	A	399	LEU	0	-0.052	-0.015	25.056	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	400	ILE	0	0.015	0.019	22.730	0.009	0.009	0.000	0.000	0.000	0.000
133	A	401	THR	0	-0.023	-0.014	25.217	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	402	ARG	1	0.804	0.875	25.855	-0.138	-0.138	0.000	0.000	0.000	0.000
135	A	403	PHE	0	-0.003	0.018	27.852	0.000	0.000	0.000	0.000	0.000	0.000
136	A	404	VAL	0	0.004	-0.004	28.642	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	405	ARG	1	0.884	0.943	31.738	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	406	ILE	0	0.011	0.007	33.502	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	407	LYS	1	0.810	0.887	37.050	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	408	PRO	0	0.005	0.002	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	409	ALA	0	-0.053	-0.027	42.651	0.000	0.000	0.000	0.000	0.000	0.000
142	A	410	THR	0	0.019	0.017	44.839	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	411	TRP	0	0.043	0.019	44.976	0.002	0.002	0.000	0.000	0.000	0.000
144	A	412	GLU	-1	-0.861	-0.907	46.553	0.015	0.015	0.000	0.000	0.000	0.000
145	A	413	THR	0	-0.023	0.011	47.896	0.001	0.001	0.000	0.000	0.000	0.000
146	A	414	GLY	0	-0.034	-0.051	48.318	0.000	0.000	0.000	0.000	0.000	0.000
147	A	415	ILE	0	-0.027	-0.003	43.548	0.000	0.000	0.000	0.000	0.000	0.000
148	A	416	SER	0	0.024	-0.005	42.743	0.000	0.000	0.000	0.000	0.000	0.000
149	A	417	MET	0	-0.068	-0.017	37.153	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	418	ARG	1	0.809	0.925	34.637	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	419	PHE	0	-0.016	-0.026	31.193	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	420	GLU	-1	-0.696	-0.821	25.868	0.108	0.108	0.000	0.000	0.000	0.000
153	A	421	VAL	0	-0.006	-0.011	25.897	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	422	TYR	0	-0.001	-0.002	23.431	0.008	0.008	0.000	0.000	0.000	0.000
155	A	423	GLY	0	0.067	0.017	21.644	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	425	LYS	1	0.858	0.925	14.696	-0.226	-0.226	0.000	0.000	0.000	0.000
157	A	426	ILE	0	0.011	0.012	8.585	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	427	THR	-1	-0.831	-0.885	8.245	0.466	0.466	0.000	0.000	0.000	0.000
159	E	683	ARG	1	0.958	0.991	52.370	-0.025	-0.025	0.000	0.000	0.000	0.000
160	E	684	ALA	0	0.007	0.008	52.621	0.001	0.001	0.000	0.000	0.000	0.000
161	E	685	ARG	0	0.091	0.097	48.230	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	601	HOH	0	-0.020	-0.024	12.744	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	602	HOH	0	0.030	0.019	49.856	0.000	0.000	0.000	0.000	0.000	0.000
164	A	603	HOH	0	0.008	0.004	33.619	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	604	HOH	0	-0.002	-0.014	34.531	0.001	0.001	0.000	0.000	0.000	0.000
166	A	605	HOH	0	-0.037	-0.029	38.467	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	606	HOH	0	0.008	0.002	42.821	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	607	HOH	0	-0.034	-0.039	20.008	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	608	HOH	0	-0.018	-0.011	22.518	0.008	0.008	0.000	0.000	0.000	0.000
170	A	609	HOH	0	-0.008	-0.010	29.542	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	610	HOH	0	-0.007	-0.022	40.395	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	611	HOH	0	-0.012	-0.031	39.261	0.000	0.000	0.000	0.000	0.000	0.000
173	A	612	HOH	0	0.056	0.022	39.278	0.001	0.001	0.000	0.000	0.000	0.000
174	A	613	HOH	0	-0.024	-0.021	21.869	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	614	HOH	0	-0.008	-0.021	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	615	HOH	0	-0.026	-0.011	39.672	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	616	HOH	0	-0.018	-0.020	37.761	0.001	0.001	0.000	0.000	0.000	0.000
178	A	617	HOH	0	-0.031	-0.027	50.300	0.000	0.000	0.000	0.000	0.000	0.000
179	A	618	HOH	0	-0.027	-0.020	37.497	0.000	0.000	0.000	0.000	0.000	0.000
180	A	619	HOH	0	0.001	-0.006	23.829	0.005	0.005	0.000	0.000	0.000	0.000
181	A	620	HOH	0	-0.017	-0.015	18.153	0.013	0.013	0.000	0.000	0.000	0.000
182	A	621	HOH	0	-0.005	-0.002	25.904	0.001	0.001	0.000	0.000	0.000	0.000
183	A	622	HOH	0	-0.009	-0.005	32.330	0.002	0.002	0.000	0.000	0.000	0.000
184	A	623	HOH	0	-0.014	-0.013	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	624	HOH	0	-0.024	-0.021	22.480	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	625	HOH	0	0.043	0.023	35.750	0.000	0.000	0.000	0.000	0.000	0.000
187	A	626	HOH	0	-0.018	-0.024	39.622	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	627	HOH	0	-0.048	-0.029	27.161	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	628	HOH	0	-0.012	-0.012	47.524	0.001	0.001	0.000	0.000	0.000	0.000
190	A	629	HOH	0	0.038	0.026	31.138	0.003	0.003	0.000	0.000	0.000	0.000
191	A	630	HOH	0	-0.013	-0.009	41.366	0.000	0.000	0.000	0.000	0.000	0.000
192	A	631	HOH	0	-0.011	-0.020	30.574	0.005	0.005	0.000	0.000	0.000	0.000
193	A	632	HOH	0	0.036	0.023	31.716	0.002	0.002	0.000	0.000	0.000	0.000
194	A	633	HOH	0	-0.005	-0.003	29.000	0.000	0.000	0.000	0.000	0.000	0.000
195	A	634	HOH	0	0.000	0.000	45.667	0.000	0.000	0.000	0.000	0.000	0.000
196	A	635	HOH	0	-0.001	0.000	56.319	0.000	0.000	0.000	0.000	0.000	0.000
197	A	636	HOH	0	0.006	0.002	35.220	0.003	0.003	0.000	0.000	0.000	0.000
198	A	637	HOH	0	0.000	0.000	44.944	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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