FMO DATABASE

FMODB ID: 2KVVR

Calculation Name: 7JJC-DH-Xray89

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 7JJC

Chain ID: DH

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1908964.017277
FMO2-HF: Nuclear repulsion	1838914.06528
FMO2-HF: Total energy	-70049.951997
FMO2-MP2: Total energy	-70253.10676

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(D:-10:GLY )

Summations of interaction energy for fragment #1(D:-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.
-23.719	-27.654	21.495	-10.676	-6.883	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.019

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	D	-8	GLU	-1	-0.742	-0.858	2.917	-13.105	-7.997	0.187	-2.994	-2.301	-0.020
4	D	-7	ASN	0	-0.034	-0.011	3.782	1.373	1.663	0.007	-0.060	-0.237	0.000
5	D	-6	LEU	0	-0.049	-0.024	4.924	0.648	0.648	0.000	0.000	0.000	0.000
6	D	-5	TYR	0	0.015	0.005	7.868	-0.086	-0.086	0.000	0.000	0.000	0.000
7	D	-4	GLN	0	0.022	0.015	9.277	0.071	0.071	0.000	0.000	0.000	0.000
8	D	-3	GLY	0	0.043	0.023	12.141	0.039	0.039	0.000	0.000	0.000	0.000
9	D	-2	GLY	0	0.028	0.002	15.089	0.033	0.033	0.000	0.000	0.000	0.000
10	D	-1	HIS	0	-0.055	-0.018	13.598	0.085	0.085	0.000	0.000	0.000	0.000
11	D	0	MET	0	-0.021	-0.002	16.133	0.001	0.001	0.000	0.000	0.000	0.000
12	D	273	PHE	0	0.031	0.017	18.672	0.033	0.033	0.000	0.000	0.000	0.000
13	D	274	LYS	1	0.879	0.932	22.034	0.164	0.164	0.000	0.000	0.000	0.000
14	D	424	CYS	0	-0.117	-0.043	19.959	0.011	0.011	0.000	0.000	0.000	0.000
15	D	276	MET	0	0.025	0.027	20.436	-0.008	-0.008	0.000	0.000	0.000	0.000
16	D	277	GLU	-1	-0.853	-0.907	22.930	-0.124	-0.124	0.000	0.000	0.000	0.000
17	D	278	ALA	0	-0.011	-0.012	26.097	0.002	0.002	0.000	0.000	0.000	0.000
18	D	279	LEU	0	-0.066	-0.030	24.789	0.004	0.004	0.000	0.000	0.000	0.000
19	D	280	GLY	0	0.077	0.026	29.048	0.005	0.005	0.000	0.000	0.000	0.000
20	D	281	MET	0	-0.042	-0.003	30.478	0.007	0.007	0.000	0.000	0.000	0.000
21	D	282	GLU	-1	-0.878	-0.933	32.864	-0.062	-0.062	0.000	0.000	0.000	0.000
22	D	283	SER	0	-0.021	-0.018	34.472	0.005	0.005	0.000	0.000	0.000	0.000
23	D	284	GLY	0	0.012	0.009	36.247	0.002	0.002	0.000	0.000	0.000	0.000
24	D	285	GLU	-1	-0.900	-0.936	32.908	-0.063	-0.063	0.000	0.000	0.000	0.000
25	D	286	ILE	0	-0.070	-0.014	30.792	0.002	0.002	0.000	0.000	0.000	0.000
26	D	287	HIS	0	0.038	0.014	35.434	0.002	0.002	0.000	0.000	0.000	0.000
27	D	288	SER	0	-0.036	-0.066	37.594	0.001	0.001	0.000	0.000	0.000	0.000
28	D	289	ASP	-1	-0.880	-0.915	39.023	-0.018	-0.018	0.000	0.000	0.000	0.000
29	D	290	GLN	0	-0.026	-0.009	33.961	0.002	0.002	0.000	0.000	0.000	0.000
30	D	291	ILE	0	-0.033	-0.004	34.161	0.001	0.001	0.000	0.000	0.000	0.000
31	D	292	THR	0	0.001	0.011	34.681	0.004	0.004	0.000	0.000	0.000	0.000
32	D	293	ALA	0	-0.021	-0.027	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
33	D	294	SER	0	0.003	-0.013	34.360	0.000	0.000	0.000	0.000	0.000	0.000
34	D	295	SER	0	0.000	-0.020	36.180	0.000	0.000	0.000	0.000	0.000	0.000
35	D	296	GLN	0	0.018	0.007	38.346	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	297	TYR	0	0.020	0.024	40.891	0.001	0.001	0.000	0.000	0.000	0.000
37	D	298	SER	0	0.005	-0.027	42.968	0.001	0.001	0.000	0.000	0.000	0.000
38	D	299	THR	0	0.067	0.032	44.304	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	300	ASN	0	-0.012	-0.009	45.557	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	301	TRP	0	-0.026	-0.021	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
41	D	302	SER	0	0.077	0.035	40.500	0.001	0.001	0.000	0.000	0.000	0.000
42	D	303	ALA	0	0.062	0.011	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	304	GLU	-1	-0.865	-0.874	37.126	-0.022	-0.022	0.000	0.000	0.000	0.000
44	D	305	ARG	1	0.811	0.905	38.689	0.013	0.013	0.000	0.000	0.000	0.000
45	D	306	SER	0	-0.041	-0.037	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
46	D	307	ARG	1	0.857	0.920	33.627	0.032	0.032	0.000	0.000	0.000	0.000
47	D	308	LEU	0	-0.015	-0.007	30.005	0.002	0.002	0.000	0.000	0.000	0.000
48	D	309	ASN	0	-0.050	-0.037	33.398	0.002	0.002	0.000	0.000	0.000	0.000
49	D	310	TYR	0	0.018	0.019	36.214	0.002	0.002	0.000	0.000	0.000	0.000
50	D	311	PRO	0	0.004	0.009	38.862	0.001	0.001	0.000	0.000	0.000	0.000
51	D	312	GLU	-1	-0.843	-0.906	41.969	-0.017	-0.017	0.000	0.000	0.000	0.000
52	D	313	ASN	0	-0.024	-0.017	41.294	0.000	0.000	0.000	0.000	0.000	0.000
53	D	314	GLY	0	0.070	0.029	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
54	D	315	TRP	0	-0.031	-0.004	32.353	0.002	0.002	0.000	0.000	0.000	0.000
55	D	316	THR	0	-0.008	-0.031	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	317	PRO	0	-0.027	0.017	35.457	0.000	0.000	0.000	0.000	0.000	0.000
57	D	318	GLY	0	0.004	-0.024	38.210	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	319	GLU	-1	-0.847	-0.899	38.553	0.027	0.027	0.000	0.000	0.000	0.000
59	D	320	ASP	-1	-0.805	-0.858	36.863	0.009	0.009	0.000	0.000	0.000	0.000
60	D	321	SER	0	-0.001	-0.021	35.608	0.003	0.003	0.000	0.000	0.000	0.000
61	D	322	TYR	0	-0.005	-0.016	26.660	0.001	0.001	0.000	0.000	0.000	0.000
62	D	323	ARG	1	0.896	0.931	31.062	-0.055	-0.055	0.000	0.000	0.000	0.000
63	D	324	GLU	-1	-0.766	-0.793	32.193	0.019	0.019	0.000	0.000	0.000	0.000
64	D	325	TRP	0	-0.044	-0.039	30.042	0.002	0.002	0.000	0.000	0.000	0.000
65	D	326	ILE	0	-0.011	0.007	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	327	GLN	0	0.017	0.011	29.737	0.005	0.005	0.000	0.000	0.000	0.000
67	D	328	VAL	0	0.037	0.014	28.857	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	329	ASP	-1	-0.772	-0.839	29.797	-0.018	-0.018	0.000	0.000	0.000	0.000
69	D	330	LEU	0	-0.001	-0.009	25.712	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	331	GLY	0	0.027	0.023	30.264	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	332	LEU	0	-0.058	-0.030	29.753	0.003	0.003	0.000	0.000	0.000	0.000
72	D	333	LEU	0	-0.008	0.008	24.987	-0.002	-0.002	0.000	0.000	0.000	0.000
73	D	334	ARG	1	0.860	0.921	24.984	0.059	0.059	0.000	0.000	0.000	0.000
74	D	335	PHE	0	0.050	0.028	19.086	0.004	0.004	0.000	0.000	0.000	0.000
75	D	336	VAL	0	-0.023	-0.012	20.151	0.001	0.001	0.000	0.000	0.000	0.000
76	D	337	THR	0	0.014	-0.007	17.184	0.004	0.004	0.000	0.000	0.000	0.000
77	D	338	ALA	0	0.036	0.014	17.486	-0.022	-0.022	0.000	0.000	0.000	0.000
78	D	339	VAL	0	0.005	0.016	20.004	0.015	0.015	0.000	0.000	0.000	0.000
79	D	340	GLY	0	0.014	0.020	22.880	-0.012	-0.012	0.000	0.000	0.000	0.000
80	D	341	THR	0	-0.025	-0.015	25.586	0.007	0.007	0.000	0.000	0.000	0.000
81	D	342	GLN	0	-0.023	-0.004	28.106	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	343	GLY	0	0.007	0.004	31.320	0.006	0.006	0.000	0.000	0.000	0.000
83	D	344	ALA	0	-0.002	0.003	33.734	-0.003	-0.003	0.000	0.000	0.000	0.000
84	D	345	ILE	0	-0.036	-0.022	37.428	0.003	0.003	0.000	0.000	0.000	0.000
85	D	346	SER	0	-0.002	-0.007	40.654	-0.001	-0.001	0.000	0.000	0.000	0.000
86	D	347	LYS	1	0.891	0.936	43.635	0.015	0.015	0.000	0.000	0.000	0.000
87	D	348	GLU	-1	-0.863	-0.941	46.656	-0.012	-0.012	0.000	0.000	0.000	0.000
88	D	349	THR	0	-0.041	-0.055	46.136	0.000	0.000	0.000	0.000	0.000	0.000
89	D	350	LYS	1	0.787	0.898	45.093	0.018	0.018	0.000	0.000	0.000	0.000
90	D	351	LYS	1	0.880	0.947	42.687	0.001	0.001	0.000	0.000	0.000	0.000
91	D	352	LYS	1	0.935	0.966	38.208	0.020	0.020	0.000	0.000	0.000	0.000
92	D	353	TYR	0	0.023	0.027	36.847	0.003	0.003	0.000	0.000	0.000	0.000
93	D	354	TYR	0	0.083	0.023	30.744	-0.005	-0.005	0.000	0.000	0.000	0.000
94	D	355	VAL	0	0.007	0.010	27.645	0.006	0.006	0.000	0.000	0.000	0.000
95	D	356	LYS	1	0.874	0.934	27.341	-0.015	-0.015	0.000	0.000	0.000	0.000
96	D	357	THR	0	-0.013	-0.003	23.007	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	358	TYR	0	-0.001	-0.020	22.751	0.008	0.008	0.000	0.000	0.000	0.000
98	D	359	LYS	1	0.877	0.954	20.992	-0.070	-0.070	0.000	0.000	0.000	0.000
99	D	360	ILE	0	0.036	0.024	20.264	-0.009	-0.009	0.000	0.000	0.000	0.000
100	D	361	ASP	-1	-0.762	-0.820	21.035	0.078	0.078	0.000	0.000	0.000	0.000
101	D	362	VAL	0	-0.024	-0.011	20.539	-0.015	-0.015	0.000	0.000	0.000	0.000
102	D	363	SER	0	0.043	0.006	23.466	0.010	0.010	0.000	0.000	0.000	0.000
103	D	364	SER	0	0.036	-0.004	24.609	-0.012	-0.012	0.000	0.000	0.000	0.000
104	D	365	ASN	0	-0.036	-0.039	26.918	-0.006	-0.006	0.000	0.000	0.000	0.000
105	D	366	GLY	0	0.014	0.022	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	367	GLU	-1	-0.946	-0.959	31.004	0.024	0.024	0.000	0.000	0.000	0.000
107	D	368	ASP	-1	-0.837	-0.885	27.485	0.053	0.053	0.000	0.000	0.000	0.000
108	D	369	TRP	0	-0.080	-0.028	25.587	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	370	ILE	0	0.001	0.003	19.271	0.015	0.015	0.000	0.000	0.000	0.000
110	D	371	THR	0	-0.079	-0.057	19.474	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	372	ILE	0	0.015	0.017	15.555	0.025	0.025	0.000	0.000	0.000	0.000
112	D	373	LYS	1	0.879	0.939	14.386	-0.223	-0.223	0.000	0.000	0.000	0.000
113	D	374	GLU	-1	-0.843	-0.925	8.694	0.417	0.417	0.000	0.000	0.000	0.000
114	D	375	GLY	0	0.059	0.033	10.000	0.033	0.033	0.000	0.000	0.000	0.000
115	D	376	ASN	0	-0.023	-0.019	10.524	-0.065	-0.065	0.000	0.000	0.000	0.000
116	D	377	LYS	1	0.892	0.955	10.694	-0.451	-0.451	0.000	0.000	0.000	0.000
117	D	378	PRO	0	-0.027	-0.028	14.998	-0.009	-0.009	0.000	0.000	0.000	0.000
118	D	379	VAL	0	0.008	0.019	13.795	0.011	0.011	0.000	0.000	0.000	0.000
119	D	380	LEU	0	-0.002	0.001	16.477	-0.013	-0.013	0.000	0.000	0.000	0.000
120	D	381	PHE	0	0.019	0.011	16.680	-0.005	-0.005	0.000	0.000	0.000	0.000
121	D	382	GLN	0	-0.006	-0.011	19.211	0.016	0.016	0.000	0.000	0.000	0.000
122	D	383	GLY	0	0.036	0.009	21.628	-0.015	-0.015	0.000	0.000	0.000	0.000
123	D	384	ASN	0	-0.057	-0.021	24.991	-0.005	-0.005	0.000	0.000	0.000	0.000
124	D	385	THR	0	0.044	0.004	27.420	0.007	0.007	0.000	0.000	0.000	0.000
125	D	386	ASN	0	-0.029	-0.029	30.026	0.005	0.005	0.000	0.000	0.000	0.000
126	D	387	PRO	0	-0.016	-0.009	32.583	-0.002	-0.002	0.000	0.000	0.000	0.000
127	D	388	THR	0	0.000	-0.006	34.562	0.002	0.002	0.000	0.000	0.000	0.000
128	D	389	ASP	-1	-0.815	-0.866	30.571	-0.065	-0.065	0.000	0.000	0.000	0.000
129	D	390	VAL	0	0.024	0.018	27.272	0.005	0.005	0.000	0.000	0.000	0.000
130	D	391	VAL	0	-0.023	0.013	23.537	-0.010	-0.010	0.000	0.000	0.000	0.000
131	D	392	VAL	0	0.023	0.014	20.750	0.009	0.009	0.000	0.000	0.000	0.000
132	D	393	ALA	0	-0.023	0.009	19.658	-0.012	-0.012	0.000	0.000	0.000	0.000
133	D	394	VAL	0	-0.008	-0.010	14.667	0.009	0.009	0.000	0.000	0.000	0.000
134	D	395	PHE	0	-0.001	-0.011	15.509	0.021	0.021	0.000	0.000	0.000	0.000
135	D	396	PRO	0	0.041	0.018	10.621	-0.066	-0.066	0.000	0.000	0.000	0.000
136	D	397	LYS	1	0.882	0.931	6.923	-0.209	-0.209	0.000	0.000	0.000	0.000
137	D	398	PRO	0	0.051	0.030	12.208	0.046	0.046	0.000	0.000	0.000	0.000
138	D	399	LEU	0	-0.052	-0.010	15.229	0.023	0.023	0.000	0.000	0.000	0.000
139	D	400	ILE	0	0.034	0.024	17.749	-0.013	-0.013	0.000	0.000	0.000	0.000
140	D	401	THR	0	-0.012	-0.020	20.828	0.023	0.023	0.000	0.000	0.000	0.000
141	D	402	ARG	1	0.822	0.895	23.343	0.009	0.009	0.000	0.000	0.000	0.000
142	D	403	PHE	0	-0.001	0.015	26.746	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	404	VAL	0	-0.001	-0.007	23.875	0.003	0.003	0.000	0.000	0.000	0.000
144	D	405	ARG	1	0.847	0.904	25.583	-0.027	-0.027	0.000	0.000	0.000	0.000
145	D	406	ILE	0	-0.002	0.000	25.184	0.007	0.007	0.000	0.000	0.000	0.000
146	D	407	LYS	1	0.853	0.897	24.364	-0.059	-0.059	0.000	0.000	0.000	0.000
147	D	408	PRO	0	-0.014	-0.013	26.255	0.005	0.005	0.000	0.000	0.000	0.000
148	D	409	ALA	0	-0.066	-0.040	25.273	0.008	0.008	0.000	0.000	0.000	0.000
149	D	410	THR	0	0.014	0.011	26.854	0.003	0.003	0.000	0.000	0.000	0.000
150	D	411	TRP	0	0.000	0.007	28.871	-0.006	-0.006	0.000	0.000	0.000	0.000
151	D	412	GLU	-1	-0.839	-0.901	31.604	0.010	0.010	0.000	0.000	0.000	0.000
152	D	413	THR	0	-0.043	-0.012	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
153	D	414	GLY	0	-0.014	-0.033	36.507	0.002	0.002	0.000	0.000	0.000	0.000
154	D	415	ILE	0	-0.032	-0.003	32.787	-0.004	-0.004	0.000	0.000	0.000	0.000
155	D	416	SER	0	0.012	-0.013	34.339	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	417	MET	0	-0.056	-0.009	27.549	0.001	0.001	0.000	0.000	0.000	0.000
157	D	418	ARG	1	0.813	0.916	32.337	0.038	0.038	0.000	0.000	0.000	0.000
158	D	419	PHE	0	-0.011	-0.021	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
159	D	420	GLU	-1	-0.698	-0.822	27.968	-0.066	-0.066	0.000	0.000	0.000	0.000
160	D	421	VAL	0	-0.025	-0.014	24.201	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	422	TYR	0	0.025	0.013	22.480	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	423	GLY	0	0.048	0.012	21.785	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	425	LYS	1	0.981	0.987	24.503	0.087	0.087	0.000	0.000	0.000	0.000
164	D	426	ILE	0	-0.022	-0.009	23.618	-0.009	-0.009	0.000	0.000	0.000	0.000
165	D	427	THR	-1	-0.949	-0.963	24.884	-0.112	-0.112	0.000	0.000	0.000	0.000
166	H	683	ARG	1	0.913	0.959	45.904	-0.006	-0.006	0.000	0.000	0.000	0.000
167	H	684	ALA	0	-0.032	-0.031	48.057	0.000	0.000	0.000	0.000	0.000	0.000
168	H	685	ARG	0	0.072	0.085	39.568	-0.010	-0.010	0.000	0.000	0.000	0.000
169	D	601	HOH	0	0.028	0.014	6.755	-0.089	-0.089	0.000	0.000	0.000	0.000
170	D	602	HOH	0	-0.093	-0.073	37.325	0.002	0.002	0.000	0.000	0.000	0.000
171	D	603	HOH	0	-0.031	-0.042	31.647	0.002	0.002	0.000	0.000	0.000	0.000
172	D	604	HOH	0	-0.009	-0.008	23.393	0.003	0.003	0.000	0.000	0.000	0.000
173	D	605	HOH	0	0.005	-0.003	21.302	0.009	0.009	0.000	0.000	0.000	0.000
174	D	606	HOH	0	0.008	0.005	22.531	0.004	0.004	0.000	0.000	0.000	0.000
175	D	607	HOH	0	0.001	-0.010	24.337	0.002	0.002	0.000	0.000	0.000	0.000
176	D	608	HOH	0	-0.027	-0.033	14.173	0.024	0.024	0.000	0.000	0.000	0.000
177	D	609	HOH	0	-0.022	-0.021	18.617	-0.005	-0.005	0.000	0.000	0.000	0.000
178	D	610	HOH	0	-0.021	-0.027	32.079	0.002	0.002	0.000	0.000	0.000	0.000
179	D	611	HOH	0	-0.023	-0.020	27.190	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	612	HOH	0	0.003	-0.001	17.250	0.008	0.008	0.000	0.000	0.000	0.000
181	D	613	HOH	0	-0.044	-0.037	14.222	-0.012	-0.012	0.000	0.000	0.000	0.000
182	D	614	HOH	0	-0.013	-0.020	28.902	0.001	0.001	0.000	0.000	0.000	0.000
183	D	615	HOH	0	-0.009	-0.008	9.433	0.014	0.014	0.000	0.000	0.000	0.000
184	D	616	HOH	0	0.016	0.015	25.643	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	617	HOH	0	-0.021	-0.024	28.415	0.003	0.003	0.000	0.000	0.000	0.000
186	D	618	HOH	0	0.044	0.027	32.911	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	619	HOH	0	-0.052	-0.040	4.841	0.495	0.495	0.000	0.000	0.000	0.000
188	D	620	HOH	0	-0.019	-0.015	34.807	0.002	0.002	0.000	0.000	0.000	0.000
189	D	621	HOH	0	0.013	0.003	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	622	HOH	0	0.035	0.019	18.153	0.012	0.012	0.000	0.000	0.000	0.000
191	D	623	HOH	0	-0.026	-0.043	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	624	HOH	0	-0.005	-0.006	12.485	-0.044	-0.044	0.000	0.000	0.000	0.000
193	D	625	HOH	0	-0.021	-0.025	1.831	-9.464	-18.627	16.131	-4.609	-2.359	0.023
194	D	626	HOH	0	0.050	0.032	36.850	0.000	0.000	0.000	0.000	0.000	0.000
195	D	627	HOH	0	-0.052	-0.045	2.129	-3.156	-3.326	5.170	-3.013	-1.986	-0.033
196	D	628	HOH	0	-0.033	-0.040	28.240	0.000	0.000	0.000	0.000	0.000	0.000
197	D	629	HOH	0	-0.008	-0.009	38.669	-0.001	-0.001	0.000	0.000	0.000	0.000
198	D	630	HOH	0	-0.027	-0.021	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
199	D	631	HOH	0	-0.017	-0.017	19.610	-0.012	-0.012	0.000	0.000	0.000	0.000
200	D	632	HOH	0	-0.013	-0.014	26.820	-0.006	-0.006	0.000	0.000	0.000	0.000
201	D	633	HOH	0	-0.014	-0.010	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
202	D	634	HOH	0	0.010	0.003	28.784	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	635	HOH	0	0.000	0.000	35.253	0.000	0.000	0.000	0.000	0.000	0.000

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