FMO DATABASE

FMODB ID: Z244N

Calculation Name: 7JJC-BF-Xray89

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 7JJC

Chain ID: BF

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1879690.169503
FMO2-HF: Nuclear repulsion	1810476.621297
FMO2-HF: Total energy	-69213.548206
FMO2-MP2: Total energy	-69414.61275

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(B:-10:GLY )

Summations of interaction energy for fragment #1(B:-10: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.
-11.983	-5.806	4.437	-5.862	-4.753	-0.05

Interaction energy analysis for fragmet #1(B:-10:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.001

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	B	-8	GLU	-1	-0.810	-0.915	2.360	-14.134	-8.089	4.438	-5.831	-4.652	-0.050
4	B	-7	ASN	0	-0.009	0.005	4.296	1.395	1.527	-0.001	-0.031	-0.101	0.000
5	B	-6	LEU	0	-0.032	-0.008	6.792	0.423	0.423	0.000	0.000	0.000	0.000
6	B	-5	TYR	0	-0.062	-0.056	9.039	-0.030	-0.030	0.000	0.000	0.000	0.000
7	B	-4	GLN	0	0.025	0.014	10.212	0.074	0.074	0.000	0.000	0.000	0.000
8	B	-3	GLY	0	0.027	0.015	13.148	0.035	0.035	0.000	0.000	0.000	0.000
9	B	-2	GLY	0	0.012	-0.013	16.258	0.032	0.032	0.000	0.000	0.000	0.000
10	B	-1	HIS	0	-0.090	-0.051	13.864	0.069	0.069	0.000	0.000	0.000	0.000
11	B	0	MET	0	-0.045	-0.003	16.084	0.008	0.008	0.000	0.000	0.000	0.000
12	B	273	PHE	0	0.027	0.001	19.260	0.007	0.007	0.000	0.000	0.000	0.000
13	B	274	LYS	1	0.829	0.902	23.014	0.136	0.136	0.000	0.000	0.000	0.000
14	B	424	CYS	0	-0.057	-0.009	21.128	0.008	0.008	0.000	0.000	0.000	0.000
15	B	276	MET	0	0.004	0.022	21.323	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	277	GLU	-1	-0.816	-0.886	23.938	-0.110	-0.110	0.000	0.000	0.000	0.000
17	B	278	ALA	0	-0.011	-0.006	27.253	0.000	0.000	0.000	0.000	0.000	0.000
18	B	279	LEU	0	-0.049	-0.033	26.151	0.003	0.003	0.000	0.000	0.000	0.000
19	B	280	GLY	0	0.076	0.034	30.337	0.004	0.004	0.000	0.000	0.000	0.000
20	B	281	MET	0	-0.018	0.003	31.912	0.005	0.005	0.000	0.000	0.000	0.000
21	B	282	GLU	-1	-0.892	-0.938	34.147	-0.050	-0.050	0.000	0.000	0.000	0.000
22	B	283	SER	0	-0.064	-0.044	35.767	0.003	0.003	0.000	0.000	0.000	0.000
23	B	284	GLY	0	0.013	0.000	37.384	0.002	0.002	0.000	0.000	0.000	0.000
24	B	285	GLU	-1	-0.966	-0.957	34.959	-0.054	-0.054	0.000	0.000	0.000	0.000
25	B	286	ILE	0	-0.087	-0.018	32.285	0.001	0.001	0.000	0.000	0.000	0.000
26	B	287	HIS	0	0.097	0.048	36.938	0.002	0.002	0.000	0.000	0.000	0.000
27	B	288	SER	0	-0.037	-0.069	39.111	0.000	0.000	0.000	0.000	0.000	0.000
28	B	289	ASP	-1	-0.883	-0.931	40.603	-0.016	-0.016	0.000	0.000	0.000	0.000
29	B	290	GLN	0	-0.063	-0.035	35.399	0.002	0.002	0.000	0.000	0.000	0.000
30	B	291	ILE	0	-0.042	-0.004	35.585	0.000	0.000	0.000	0.000	0.000	0.000
31	B	292	THR	0	0.017	0.001	36.124	0.002	0.002	0.000	0.000	0.000	0.000
32	B	293	ALA	0	-0.014	-0.025	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	294	SER	0	-0.033	-0.027	36.157	0.000	0.000	0.000	0.000	0.000	0.000
34	B	295	SER	0	0.006	-0.024	37.922	0.000	0.000	0.000	0.000	0.000	0.000
35	B	296	GLN	0	-0.020	-0.020	39.995	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	297	TYR	0	-0.011	0.004	42.495	0.001	0.001	0.000	0.000	0.000	0.000
37	B	298	SER	0	0.013	-0.013	44.531	0.000	0.000	0.000	0.000	0.000	0.000
38	B	299	THR	0	0.076	0.031	45.650	0.000	0.000	0.000	0.000	0.000	0.000
39	B	300	ASN	0	-0.069	-0.039	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	301	TRP	0	-0.032	-0.025	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	302	SER	0	0.070	0.041	41.786	0.001	0.001	0.000	0.000	0.000	0.000
42	B	303	ALA	0	0.068	0.014	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	304	GLU	-1	-0.883	-0.894	38.352	-0.020	-0.020	0.000	0.000	0.000	0.000
44	B	305	ARG	1	0.806	0.891	40.335	0.012	0.012	0.000	0.000	0.000	0.000
45	B	306	SER	0	-0.035	-0.040	34.720	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	307	ARG	1	0.856	0.925	34.759	0.028	0.028	0.000	0.000	0.000	0.000
47	B	308	LEU	0	-0.019	-0.007	31.150	0.002	0.002	0.000	0.000	0.000	0.000
48	B	309	ASN	0	-0.047	-0.039	34.586	0.002	0.002	0.000	0.000	0.000	0.000
49	B	310	TYR	0	0.024	0.029	37.408	0.002	0.002	0.000	0.000	0.000	0.000
50	B	311	PRO	0	0.028	0.016	40.042	0.001	0.001	0.000	0.000	0.000	0.000
51	B	312	GLU	-1	-0.877	-0.923	43.045	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	313	ASN	0	-0.017	-0.021	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	314	GLY	0	0.069	0.031	38.843	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	315	TRP	0	-0.018	0.010	33.796	0.001	0.001	0.000	0.000	0.000	0.000
55	B	316	THR	0	-0.034	-0.053	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	317	PRO	0	-0.030	0.010	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	318	GLY	0	0.005	-0.006	39.830	0.000	0.000	0.000	0.000	0.000	0.000
58	B	319	GLU	-1	-0.911	-0.953	40.529	0.016	0.016	0.000	0.000	0.000	0.000
59	B	320	ASP	-1	-0.756	-0.837	37.905	0.007	0.007	0.000	0.000	0.000	0.000
60	B	321	SER	0	0.023	-0.009	36.267	0.004	0.004	0.000	0.000	0.000	0.000
61	B	322	TYR	0	0.026	0.003	30.543	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	323	ARG	1	0.871	0.927	31.612	-0.038	-0.038	0.000	0.000	0.000	0.000
63	B	324	GLU	-1	-0.824	-0.833	34.025	0.013	0.013	0.000	0.000	0.000	0.000
64	B	325	TRP	0	-0.019	-0.033	31.658	0.001	0.001	0.000	0.000	0.000	0.000
65	B	326	ILE	0	-0.012	0.016	31.745	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	327	GLN	0	-0.007	-0.009	31.290	0.003	0.003	0.000	0.000	0.000	0.000
67	B	328	VAL	0	0.028	0.016	30.213	0.000	0.000	0.000	0.000	0.000	0.000
68	B	329	ASP	-1	-0.762	-0.838	31.189	-0.027	-0.027	0.000	0.000	0.000	0.000
69	B	330	LEU	0	-0.016	-0.011	27.184	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	331	GLY	0	0.035	0.023	31.778	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	332	LEU	0	-0.068	-0.045	31.343	0.003	0.003	0.000	0.000	0.000	0.000
72	B	333	LEU	0	-0.007	0.008	26.065	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	334	ARG	1	0.888	0.942	26.610	0.061	0.061	0.000	0.000	0.000	0.000
74	B	335	PHE	0	0.045	0.020	20.648	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	336	VAL	0	-0.022	-0.011	21.722	0.005	0.005	0.000	0.000	0.000	0.000
76	B	337	THR	0	-0.009	-0.023	18.528	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	338	ALA	0	0.048	0.024	18.863	-0.018	-0.018	0.000	0.000	0.000	0.000
78	B	339	VAL	0	0.003	0.005	21.318	0.011	0.011	0.000	0.000	0.000	0.000
79	B	340	GLY	0	0.016	0.028	24.184	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	341	THR	0	-0.014	-0.014	26.865	0.006	0.006	0.000	0.000	0.000	0.000
81	B	342	GLN	0	0.010	0.001	29.121	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	343	GLY	0	0.023	0.035	32.303	0.005	0.005	0.000	0.000	0.000	0.000
83	B	344	ALA	0	-0.006	0.007	34.856	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	345	ILE	0	-0.023	-0.013	38.538	0.002	0.002	0.000	0.000	0.000	0.000
85	B	346	SER	0	0.000	-0.023	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	347	LYS	1	0.844	0.924	42.878	0.019	0.019	0.000	0.000	0.000	0.000
87	B	348	GLU	-1	-0.806	-0.876	47.542	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	349	THR	0	-0.052	-0.062	46.739	0.000	0.000	0.000	0.000	0.000	0.000
89	B	350	LYS	1	0.874	0.939	45.929	0.012	0.012	0.000	0.000	0.000	0.000
90	B	351	LYS	1	0.881	0.959	43.470	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	352	LYS	1	0.940	0.963	38.832	0.007	0.007	0.000	0.000	0.000	0.000
92	B	353	TYR	0	-0.043	-0.028	37.945	0.003	0.003	0.000	0.000	0.000	0.000
93	B	354	TYR	0	0.064	0.021	31.809	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	355	VAL	0	-0.004	-0.001	29.010	0.005	0.005	0.000	0.000	0.000	0.000
95	B	356	LYS	1	0.832	0.911	28.277	-0.019	-0.019	0.000	0.000	0.000	0.000
96	B	357	THR	0	0.008	0.024	24.310	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	358	TYR	0	0.050	0.025	23.840	0.004	0.004	0.000	0.000	0.000	0.000
98	B	359	LYS	1	0.878	0.953	22.747	-0.075	-0.075	0.000	0.000	0.000	0.000
99	B	360	ILE	0	0.030	0.013	21.991	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	361	ASP	-1	-0.765	-0.819	22.662	0.042	0.042	0.000	0.000	0.000	0.000
101	B	362	VAL	0	-0.017	-0.006	21.687	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	363	SER	0	0.022	0.004	24.771	0.008	0.008	0.000	0.000	0.000	0.000
103	B	364	SER	0	0.033	-0.008	25.401	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	365	ASN	0	-0.025	-0.037	27.885	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	366	GLY	0	0.016	0.024	30.495	0.000	0.000	0.000	0.000	0.000	0.000
106	B	367	GLU	-1	-0.976	-0.985	31.779	0.010	0.010	0.000	0.000	0.000	0.000
107	B	368	ASP	-1	-0.867	-0.902	28.155	0.025	0.025	0.000	0.000	0.000	0.000
108	B	369	TRP	0	-0.056	-0.028	26.835	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	370	ILE	0	-0.001	0.000	20.483	0.013	0.013	0.000	0.000	0.000	0.000
110	B	371	THR	0	-0.075	-0.062	21.121	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	372	ILE	0	0.025	0.029	17.138	0.016	0.016	0.000	0.000	0.000	0.000
112	B	373	LYS	1	0.873	0.922	15.888	-0.079	-0.079	0.000	0.000	0.000	0.000
113	B	374	GLU	-1	-0.780	-0.851	10.777	0.186	0.186	0.000	0.000	0.000	0.000
114	B	375	GLY	0	0.021	0.011	11.253	0.081	0.081	0.000	0.000	0.000	0.000
115	B	376	ASN	0	-0.007	-0.014	12.002	0.007	0.007	0.000	0.000	0.000	0.000
116	B	377	LYS	1	0.870	0.938	12.645	-0.438	-0.438	0.000	0.000	0.000	0.000
117	B	378	PRO	0	-0.044	-0.043	16.690	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	379	VAL	0	0.024	0.030	15.523	0.020	0.020	0.000	0.000	0.000	0.000
119	B	380	LEU	0	-0.012	-0.008	18.233	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	381	PHE	0	0.024	0.009	17.827	0.000	0.000	0.000	0.000	0.000	0.000
121	B	382	GLN	0	-0.021	-0.024	20.161	0.012	0.012	0.000	0.000	0.000	0.000
122	B	383	GLY	0	0.027	0.008	22.764	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	384	ASN	0	-0.027	0.000	26.225	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	385	THR	0	0.050	0.011	27.924	0.006	0.006	0.000	0.000	0.000	0.000
125	B	386	ASN	0	-0.004	-0.011	30.671	0.003	0.003	0.000	0.000	0.000	0.000
126	B	387	PRO	0	-0.024	-0.013	33.450	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	388	THR	0	-0.015	-0.021	35.370	0.001	0.001	0.000	0.000	0.000	0.000
128	B	389	ASP	-1	-0.797	-0.858	31.498	-0.046	-0.046	0.000	0.000	0.000	0.000
129	B	390	VAL	0	0.031	0.019	28.344	0.004	0.004	0.000	0.000	0.000	0.000
130	B	391	VAL	0	-0.023	-0.003	24.550	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	392	VAL	0	0.021	0.016	21.730	0.004	0.004	0.000	0.000	0.000	0.000
132	B	393	ALA	0	-0.019	0.007	20.615	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	394	VAL	0	0.010	-0.005	15.965	0.002	0.002	0.000	0.000	0.000	0.000
134	B	395	PHE	0	-0.016	-0.014	16.803	0.014	0.014	0.000	0.000	0.000	0.000
135	B	396	PRO	0	0.058	0.025	11.897	-0.053	-0.053	0.000	0.000	0.000	0.000
136	B	397	LYS	1	0.883	0.953	7.877	0.479	0.479	0.000	0.000	0.000	0.000
137	B	398	PRO	0	0.089	0.050	13.705	0.054	0.054	0.000	0.000	0.000	0.000
138	B	399	LEU	0	-0.069	-0.021	16.675	0.006	0.006	0.000	0.000	0.000	0.000
139	B	400	ILE	0	0.032	0.025	19.169	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	401	THR	0	-0.007	-0.021	22.156	0.016	0.016	0.000	0.000	0.000	0.000
141	B	402	ARG	1	0.832	0.890	24.657	0.020	0.020	0.000	0.000	0.000	0.000
142	B	403	PHE	0	-0.010	0.017	28.013	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	404	VAL	0	0.004	-0.003	25.332	0.000	0.000	0.000	0.000	0.000	0.000
144	B	405	ARG	1	0.890	0.932	27.069	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	406	ILE	0	-0.002	0.003	26.787	0.003	0.003	0.000	0.000	0.000	0.000
146	B	407	LYS	1	0.856	0.905	25.866	-0.035	-0.035	0.000	0.000	0.000	0.000
147	B	408	PRO	0	-0.008	-0.007	27.804	0.004	0.004	0.000	0.000	0.000	0.000
148	B	409	ALA	0	-0.036	-0.015	26.882	0.006	0.006	0.000	0.000	0.000	0.000
149	B	410	THR	0	-0.010	-0.011	27.856	0.003	0.003	0.000	0.000	0.000	0.000
150	B	411	TRP	0	0.045	0.034	30.268	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	412	GLU	-1	-0.849	-0.901	32.832	0.013	0.013	0.000	0.000	0.000	0.000
152	B	413	THR	0	-0.047	-0.018	35.370	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	414	GLY	0	-0.007	-0.032	38.112	0.002	0.002	0.000	0.000	0.000	0.000
154	B	415	ILE	0	-0.045	-0.012	34.211	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	416	SER	0	0.010	-0.003	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	417	MET	0	-0.054	-0.012	28.795	0.001	0.001	0.000	0.000	0.000	0.000
157	B	418	ARG	1	0.807	0.919	33.639	0.031	0.031	0.000	0.000	0.000	0.000
158	B	419	PHE	0	-0.024	-0.037	29.047	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	420	GLU	-1	-0.701	-0.815	29.241	-0.057	-0.057	0.000	0.000	0.000	0.000
160	B	421	VAL	0	-0.029	-0.022	25.580	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	422	TYR	0	0.030	0.015	23.773	0.001	0.001	0.000	0.000	0.000	0.000
162	B	423	GLY	0	0.049	0.017	23.134	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	425	LYS	1	0.948	0.965	26.011	0.076	0.076	0.000	0.000	0.000	0.000
164	B	426	ILE	0	-0.040	-0.016	25.127	-0.009	-0.009	0.000	0.000	0.000	0.000
165	B	427	THR	-1	-0.926	-0.944	26.538	-0.073	-0.073	0.000	0.000	0.000	0.000
166	F	683	ARG	1	0.962	0.964	48.590	-0.007	-0.007	0.000	0.000	0.000	0.000
167	F	684	ALA	0	0.028	0.005	49.981	0.000	0.000	0.000	0.000	0.000	0.000
168	F	685	ARG	0	0.114	0.133	39.957	-0.008	-0.008	0.000	0.000	0.000	0.000
169	B	601	HOH	0	-0.034	-0.029	31.505	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	602	HOH	0	-0.022	-0.028	10.992	0.035	0.035	0.000	0.000	0.000	0.000
171	B	603	HOH	0	-0.023	-0.030	33.346	0.002	0.002	0.000	0.000	0.000	0.000
172	B	604	HOH	0	0.026	-0.001	29.356	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	605	HOH	0	-0.006	-0.019	15.683	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	606	HOH	0	-0.021	-0.029	32.532	0.001	0.001	0.000	0.000	0.000	0.000
175	B	607	HOH	0	0.012	-0.001	27.228	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	608	HOH	0	0.029	0.028	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	609	HOH	0	-0.027	-0.022	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	610	HOH	0	-0.016	-0.037	30.868	0.003	0.003	0.000	0.000	0.000	0.000
179	B	611	HOH	0	0.002	-0.003	23.416	0.005	0.005	0.000	0.000	0.000	0.000
180	B	612	HOH	0	-0.019	-0.018	35.232	0.000	0.000	0.000	0.000	0.000	0.000
181	B	613	HOH	0	-0.019	-0.021	27.746	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	614	HOH	0	-0.024	-0.020	20.254	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	615	HOH	0	-0.049	-0.040	15.709	-0.011	-0.011	0.000	0.000	0.000	0.000
184	B	616	HOH	0	-0.020	-0.009	35.336	0.002	0.002	0.000	0.000	0.000	0.000
185	B	617	HOH	0	0.046	0.025	33.267	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	618	HOH	0	-0.037	-0.025	40.865	0.000	0.000	0.000	0.000	0.000	0.000
187	B	619	HOH	0	-0.007	-0.010	25.991	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	620	HOH	0	-0.028	-0.028	34.550	0.001	0.001	0.000	0.000	0.000	0.000
189	B	621	HOH	0	0.031	0.022	31.620	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	622	HOH	0	-0.019	-0.023	19.152	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	623	HOH	0	0.030	0.021	27.528	0.001	0.001	0.000	0.000	0.000	0.000
192	F	701	HOH	0	-0.023	-0.015	52.212	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-10:GLY )