FMO DATABASE

FMODB ID: XVK81

Calculation Name: 4YVO-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YVO

Chain ID: A

ChEMBL ID:

UniProt ID: Q940U6

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1215358.938248
FMO2-HF: Nuclear repulsion	1161810.782803
FMO2-HF: Total energy	-53548.155445
FMO2-MP2: Total energy	-53703.632897

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:197:ACE)

Summations of interaction energy for fragment #1(A:197:ACE)

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.
48.886	-13.91	59.504	11.256	-7.962	0.035

Interaction energy analysis for fragmet #1(A:197:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.143 / q_NPA : -0.133

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	199	LYS	1	0.905	1.051	1.509	21.717	-11.501	37.286	0.033	-4.100	0.024
4	A	200	LYS	1	0.934	0.983	1.842	2.733	-1.225	4.706	0.809	-1.557	0.015
5	A	201	GLN	0	0.061	0.040	3.809	0.665	0.999	0.007	-0.092	-0.249	0.000
6	A	202	GLU	-1	-0.861	-0.922	5.754	0.157	0.157	0.000	0.000	0.000	0.000
7	A	203	LEU	0	-0.014	0.006	6.405	0.128	0.128	0.000	0.000	0.000	0.000
8	A	204	ILE	0	0.004	0.004	7.784	0.057	0.057	0.000	0.000	0.000	0.000
9	A	205	SER	0	-0.007	-0.007	9.664	0.104	0.104	0.000	0.000	0.000	0.000
10	A	206	LYS	1	0.900	0.955	10.951	0.110	0.110	0.000	0.000	0.000	0.000
11	A	207	LEU	0	0.008	0.017	11.956	0.026	0.026	0.000	0.000	0.000	0.000
12	A	208	LYS	1	0.905	0.967	14.048	0.208	0.208	0.000	0.000	0.000	0.000
13	A	209	THR	0	-0.043	-0.086	15.521	0.013	0.013	0.000	0.000	0.000	0.000
14	A	210	GLY	0	0.086	0.045	16.653	0.012	0.012	0.000	0.000	0.000	0.000
15	A	211	LYS	1	0.901	0.936	17.933	0.047	0.047	0.000	0.000	0.000	0.000
16	A	212	THR	0	-0.007	0.006	20.056	0.000	0.000	0.000	0.000	0.000	0.000
17	A	213	PHE	0	0.034	0.026	19.632	0.003	0.003	0.000	0.000	0.000	0.000
18	A	214	LEU	0	-0.019	-0.003	22.639	0.004	0.004	0.000	0.000	0.000	0.000
19	A	215	ARG	1	0.858	0.935	21.622	0.071	0.071	0.000	0.000	0.000	0.000
20	A	216	ASN	0	-0.027	-0.007	25.554	0.002	0.002	0.000	0.000	0.000	0.000
21	A	217	GLN	0	-0.029	-0.009	27.885	0.001	0.001	0.000	0.000	0.000	0.000
22	A	218	GLU	-1	-0.869	-0.929	25.838	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	219	PRO	0	0.029	0.006	24.945	0.000	0.000	0.000	0.000	0.000	0.000
24	A	220	GLU	-1	-0.741	-0.850	24.454	0.013	0.013	0.000	0.000	0.000	0.000
25	A	221	LYS	1	0.975	0.988	22.570	0.027	0.027	0.000	0.000	0.000	0.000
26	A	222	ALA	0	0.036	0.009	20.643	0.000	0.000	0.000	0.000	0.000	0.000
27	A	223	TYR	0	0.006	0.007	19.576	0.011	0.011	0.000	0.000	0.000	0.000
28	A	224	THR	0	-0.012	0.017	17.883	0.018	0.018	0.000	0.000	0.000	0.000
29	A	225	GLU	-1	-0.813	-0.862	15.931	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	226	PHE	0	0.011	0.000	14.774	0.012	0.012	0.000	0.000	0.000	0.000
31	A	227	LYS	1	0.873	0.953	15.502	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	228	ILE	0	0.015	0.007	11.058	0.038	0.038	0.000	0.000	0.000	0.000
33	A	229	ALA	0	-0.021	-0.011	10.899	0.077	0.077	0.000	0.000	0.000	0.000
34	A	230	LEU	0	0.013	-0.001	11.193	0.062	0.062	0.000	0.000	0.000	0.000
35	A	231	GLU	-1	-0.887	-0.923	11.710	0.351	0.351	0.000	0.000	0.000	0.000
36	A	232	LEU	0	-0.051	-0.037	6.450	0.158	0.158	0.000	0.000	0.000	0.000
37	A	233	ALA	0	-0.005	-0.004	7.827	0.223	0.223	0.000	0.000	0.000	0.000
38	A	234	GLN	0	-0.013	-0.007	9.715	0.046	0.046	0.000	0.000	0.000	0.000
39	A	235	SER	0	-0.073	-0.025	7.991	0.151	0.151	0.000	0.000	0.000	0.000
40	A	236	LEU	0	-0.082	-0.065	3.240	0.014	0.250	0.029	-0.095	-0.169	0.000
41	A	237	LYS	1	0.938	0.985	7.375	-0.477	-0.477	0.000	0.000	0.000	0.000
42	A	238	ASP	-1	-0.757	-0.839	8.899	0.129	0.129	0.000	0.000	0.000	0.000
43	A	239	PRO	0	0.093	0.044	10.935	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	240	THR	0	0.033	0.019	13.828	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	241	GLU	-1	-0.764	-0.881	9.866	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	242	GLU	-1	-0.777	-0.866	12.779	0.218	0.218	0.000	0.000	0.000	0.000
47	A	243	LYS	1	0.777	0.899	14.236	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	244	LYS	1	0.836	0.922	14.036	0.009	0.009	0.000	0.000	0.000	0.000
49	A	245	ALA	0	0.006	0.006	14.017	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	246	ALA	0	0.005	0.009	16.124	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	247	ARG	1	0.871	0.946	19.178	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	248	GLY	0	-0.040	-0.017	19.463	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	249	LEU	0	-0.014	-0.005	17.961	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	250	GLY	0	0.045	0.023	21.430	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	251	ALA	0	0.021	0.006	23.928	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	252	SER	0	-0.055	-0.050	22.462	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	253	LEU	0	-0.029	-0.016	24.769	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	254	GLN	0	0.055	0.034	27.249	0.000	0.000	0.000	0.000	0.000	0.000
59	A	255	ARG	1	0.847	0.928	27.583	0.004	0.004	0.000	0.000	0.000	0.000
60	A	256	GLN	0	0.026	0.040	26.045	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	257	GLY	0	0.071	0.060	30.950	0.001	0.001	0.000	0.000	0.000	0.000
62	A	258	LYS	1	0.887	0.950	28.959	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	259	TYR	0	0.107	0.035	30.166	0.005	0.005	0.000	0.000	0.000	0.000
64	A	260	ARG	1	1.011	1.009	31.335	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	261	GLU	-1	-0.691	-0.700	27.192	0.056	0.056	0.000	0.000	0.000	0.000
66	A	262	ALA	0	0.004	0.003	26.678	0.006	0.006	0.000	0.000	0.000	0.000
67	A	263	ILE	0	0.040	0.019	26.716	0.004	0.004	0.000	0.000	0.000	0.000
68	A	264	GLN	0	-0.013	0.024	23.797	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	265	TYR	0	-0.015	-0.061	20.179	0.013	0.013	0.000	0.000	0.000	0.000
70	A	266	HIS	0	0.068	0.031	22.917	0.009	0.009	0.000	0.000	0.000	0.000
71	A	267	SER	0	-0.019	-0.011	25.133	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	268	MET	0	-0.036	-0.003	18.335	0.000	0.000	0.000	0.000	0.000	0.000
73	A	269	VAL	0	0.012	0.027	20.894	0.009	0.009	0.000	0.000	0.000	0.000
74	A	270	LEU	0	-0.017	0.013	22.269	0.001	0.001	0.000	0.000	0.000	0.000
75	A	271	ALA	0	0.009	-0.003	23.491	0.000	0.000	0.000	0.000	0.000	0.000
76	A	272	ILE	0	0.002	-0.004	17.566	0.002	0.002	0.000	0.000	0.000	0.000
77	A	273	SER	0	0.013	-0.002	21.021	0.001	0.001	0.000	0.000	0.000	0.000
78	A	274	LYS	1	0.886	0.955	22.805	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	275	ARG	1	0.860	0.943	19.386	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	276	GLU	-1	-0.915	-0.963	18.178	0.163	0.163	0.000	0.000	0.000	0.000
81	A	277	SER	0	-0.051	-0.025	21.266	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	278	GLU	-1	-0.719	-0.814	19.411	0.050	0.050	0.000	0.000	0.000	0.000
83	A	279	ASP	-1	-0.783	-0.856	22.457	0.032	0.032	0.000	0.000	0.000	0.000
84	A	280	SER	0	-0.003	-0.026	19.928	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	281	GLY	0	0.014	0.013	22.219	0.008	0.008	0.000	0.000	0.000	0.000
86	A	282	ILE	0	-0.017	-0.007	23.717	0.001	0.001	0.000	0.000	0.000	0.000
87	A	283	THR	0	0.058	0.033	26.354	0.002	0.002	0.000	0.000	0.000	0.000
88	A	284	GLU	-1	-0.734	-0.847	25.173	0.006	0.006	0.000	0.000	0.000	0.000
89	A	285	ALA	0	0.010	0.003	25.378	0.000	0.000	0.000	0.000	0.000	0.000
90	A	286	TYR	0	0.006	0.015	27.340	0.004	0.004	0.000	0.000	0.000	0.000
91	A	287	GLY	0	0.088	0.056	30.926	0.000	0.000	0.000	0.000	0.000	0.000
92	A	288	ALA	0	0.001	-0.002	28.424	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	289	ILE	0	-0.055	-0.030	28.130	0.001	0.001	0.000	0.000	0.000	0.000
94	A	290	ALA	0	0.012	0.012	31.497	0.000	0.000	0.000	0.000	0.000	0.000
95	A	291	ASP	-1	-0.713	-0.823	33.089	0.012	0.012	0.000	0.000	0.000	0.000
96	A	292	CYS	0	-0.076	-0.039	31.161	0.000	0.000	0.000	0.000	0.000	0.000
97	A	293	TYR	0	-0.033	-0.020	33.697	0.001	0.001	0.000	0.000	0.000	0.000
98	A	294	THR	0	0.004	0.013	36.685	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	295	GLU	-1	-0.911	-0.947	35.983	0.012	0.012	0.000	0.000	0.000	0.000
100	A	296	LEU	0	-0.133	-0.055	34.707	0.001	0.001	0.000	0.000	0.000	0.000
101	A	297	GLY	0	0.041	0.033	38.952	0.000	0.000	0.000	0.000	0.000	0.000
102	A	298	ASP	-1	-0.842	-0.929	39.151	0.029	0.029	0.000	0.000	0.000	0.000
103	A	299	LEU	0	0.084	0.019	40.493	0.001	0.001	0.000	0.000	0.000	0.000
104	A	300	GLU	-1	-0.895	-0.932	42.521	0.022	0.022	0.000	0.000	0.000	0.000
105	A	301	LYS	1	0.810	0.900	36.898	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	302	ALA	0	0.019	0.010	37.629	0.001	0.001	0.000	0.000	0.000	0.000
107	A	303	GLY	0	0.029	0.020	38.512	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	304	LYS	1	0.976	0.999	38.510	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	305	PHE	0	-0.017	-0.022	31.550	0.001	0.001	0.000	0.000	0.000	0.000
110	A	306	TYR	0	0.020	0.012	35.546	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	307	ASP	-1	-0.858	-0.922	37.616	0.016	0.016	0.000	0.000	0.000	0.000
112	A	308	THR	0	-0.061	-0.030	33.946	0.000	0.000	0.000	0.000	0.000	0.000
113	A	309	TYR	0	-0.062	-0.031	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	310	ILE	0	0.023	0.017	34.751	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	311	ALA	0	0.012	0.015	37.686	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	312	ARG	1	0.825	0.889	28.160	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	313	LEU	0	-0.006	0.005	32.832	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	314	GLU	-1	-0.853	-0.913	35.268	0.007	0.007	0.000	0.000	0.000	0.000
119	A	315	THR	0	-0.126	-0.062	34.755	0.000	0.000	0.000	0.000	0.000	0.000
120	A	316	ASP	-2	-1.757	-1.809	32.190	0.003	0.003	0.000	0.000	0.000	0.000
121	A	401	HOH	0	-0.012	-0.017	16.515	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	402	HOH	0	-0.069	-0.093	30.836	0.000	0.000	0.000	0.000	0.000	0.000
123	A	403	HOH	0	-0.098	-0.095	37.300	0.000	0.000	0.000	0.000	0.000	0.000
124	A	404	HOH	0	-0.070	-0.079	30.076	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	405	HOH	0	-0.075	-0.076	26.610	0.001	0.001	0.000	0.000	0.000	0.000
126	A	406	HOH	0	-0.020	-0.040	28.120	0.000	0.000	0.000	0.000	0.000	0.000
127	A	407	HOH	0	0.019	0.045	23.663	0.005	0.005	0.000	0.000	0.000	0.000
128	A	408	HOH	0	-0.036	-0.041	7.118	0.037	0.037	0.000	0.000	0.000	0.000
129	A	409	HOH	0	-0.064	-0.051	21.797	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	410	HOH	0	-0.007	-0.027	27.216	0.000	0.000	0.000	0.000	0.000	0.000
131	A	411	HOH	0	-0.028	-0.032	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	412	HOH	0	-0.029	-0.031	12.579	0.009	0.009	0.000	0.000	0.000	0.000
133	A	413	HOH	0	-0.080	-0.052	29.946	0.000	0.000	0.000	0.000	0.000	0.000
134	A	414	HOH	0	-0.050	-0.037	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	415	HOH	0	0.031	0.021	24.936	0.004	0.004	0.000	0.000	0.000	0.000
136	A	416	HOH	0	0.033	0.019	27.903	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	417	HOH	0	-0.021	-0.025	18.060	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	418	HOH	0	0.003	-0.012	21.332	0.002	0.002	0.000	0.000	0.000	0.000
139	A	419	HOH	0	0.009	0.002	29.841	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	420	HOH	0	0.005	-0.004	12.699	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	421	HOH	0	-0.019	-0.025	31.283	0.001	0.001	0.000	0.000	0.000	0.000
142	A	422	HOH	0	-0.022	-0.019	16.076	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	423	HOH	0	-0.034	-0.030	35.791	0.000	0.000	0.000	0.000	0.000	0.000
144	A	424	HOH	0	-0.056	-0.037	12.890	0.004	0.004	0.000	0.000	0.000	0.000
145	A	425	HOH	0	0.004	0.005	32.066	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	426	HOH	0	-0.033	-0.027	42.594	0.000	0.000	0.000	0.000	0.000	0.000
147	A	427	HOH	0	0.032	0.009	29.551	0.002	0.002	0.000	0.000	0.000	0.000
148	A	428	HOH	0	-0.023	-0.008	41.794	0.001	0.001	0.000	0.000	0.000	0.000
149	A	429	HOH	0	-0.028	-0.022	29.971	0.000	0.000	0.000	0.000	0.000	0.000
150	A	430	HOH	0	-0.014	-0.021	24.729	0.002	0.002	0.000	0.000	0.000	0.000
151	A	431	HOH	0	-0.042	-0.030	24.679	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	432	HOH	0	-0.002	-0.001	27.654	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	433	HOH	0	-0.001	0.013	23.364	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	434	HOH	0	-0.014	-0.016	21.757	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	435	HOH	0	0.037	0.027	17.393	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	436	HOH	0	-0.063	-0.044	32.213	0.000	0.000	0.000	0.000	0.000	0.000
157	A	437	HOH	0	-0.048	-0.029	40.753	0.000	0.000	0.000	0.000	0.000	0.000
158	A	438	HOH	0	-0.035	-0.024	30.631	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	439	HOH	0	0.036	0.025	39.665	0.000	0.000	0.000	0.000	0.000	0.000
160	A	440	HOH	0	-0.033	-0.032	16.830	0.007	0.007	0.000	0.000	0.000	0.000
161	A	441	HOH	0	-0.017	-0.015	23.274	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	442	HOH	0	-0.069	-0.052	38.944	0.000	0.000	0.000	0.000	0.000	0.000
163	A	443	HOH	0	0.006	0.003	6.379	0.142	0.142	0.000	0.000	0.000	0.000
164	A	444	HOH	0	-0.038	-0.025	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	445	HOH	0	-0.014	-0.017	26.499	0.000	0.000	0.000	0.000	0.000	0.000
166	A	446	HOH	0	-0.026	-0.020	36.947	0.000	0.000	0.000	0.000	0.000	0.000
167	A	447	HOH	0	-0.017	-0.018	40.839	0.000	0.000	0.000	0.000	0.000	0.000
168	A	448	HOH	0	-0.051	-0.041	9.319	0.070	0.070	0.000	0.000	0.000	0.000
169	A	449	HOH	0	-0.003	-0.009	18.661	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	450	HOH	0	-0.018	-0.015	34.972	0.001	0.001	0.000	0.000	0.000	0.000
171	A	451	HOH	0	-0.029	-0.031	25.853	0.003	0.003	0.000	0.000	0.000	0.000
172	A	452	HOH	0	-0.028	-0.021	24.979	0.000	0.000	0.000	0.000	0.000	0.000
173	A	453	HOH	0	-0.013	-0.001	24.106	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	454	HOH	0	-0.042	-0.026	17.005	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	455	HOH	0	0.002	-0.016	23.581	0.001	0.001	0.000	0.000	0.000	0.000
176	A	456	HOH	0	-0.038	-0.027	40.673	0.001	0.001	0.000	0.000	0.000	0.000
177	A	457	HOH	0	-0.065	-0.041	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	458	HOH	0	-0.058	-0.034	23.901	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	459	HOH	0	-0.030	-0.021	38.918	0.001	0.001	0.000	0.000	0.000	0.000
180	A	460	HOH	0	-0.060	-0.037	23.180	0.000	0.000	0.000	0.000	0.000	0.000
181	A	461	HOH	0	-0.051	-0.030	15.559	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	462	HOH	0	-0.061	-0.046	40.417	0.000	0.000	0.000	0.000	0.000	0.000
183	A	463	HOH	0	-0.022	-0.017	26.730	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	464	HOH	0	0.031	0.025	21.084	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	465	HOH	0	-0.018	-0.008	18.986	0.006	0.006	0.000	0.000	0.000	0.000
186	A	466	HOH	0	-0.023	-0.016	30.938	0.000	0.000	0.000	0.000	0.000	0.000
187	A	467	HOH	0	-0.007	-0.013	24.995	0.001	0.001	0.000	0.000	0.000	0.000
188	A	468	HOH	0	-0.031	-0.020	13.119	0.019	0.019	0.000	0.000	0.000	0.000
189	A	470	HOH	0	-0.039	-0.022	44.980	0.000	0.000	0.000	0.000	0.000	0.000
190	A	471	HOH	0	0.022	0.015	26.341	0.000	0.000	0.000	0.000	0.000	0.000
191	A	472	HOH	0	-0.028	0.042	2.187	21.840	-4.350	17.476	10.601	-1.887	-0.004
192	A	473	HOH	0	-0.046	-0.038	26.543	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	474	HOH	0	0.005	-0.002	19.515	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	475	HOH	0	-0.026	-0.017	19.230	0.001	0.001	0.000	0.000	0.000	0.000
195	A	476	HOH	0	-0.003	0.007	41.588	0.000	0.000	0.000	0.000	0.000	0.000
196	A	477	HOH	0	-0.034	-0.018	21.471	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	478	HOH	0	0.005	0.012	24.954	0.002	0.002	0.000	0.000	0.000	0.000
198	A	479	HOH	0	0.015	0.010	32.774	0.001	0.001	0.000	0.000	0.000	0.000
199	A	480	HOH	0	-0.023	-0.019	37.058	0.001	0.001	0.000	0.000	0.000	0.000
200	A	481	HOH	0	-0.054	-0.028	36.892	0.000	0.000	0.000	0.000	0.000	0.000
201	A	482	HOH	0	0.000	-0.001	25.501	0.002	0.002	0.000	0.000	0.000	0.000
202	A	483	HOH	0	0.041	0.024	19.958	0.001	0.001	0.000	0.000	0.000	0.000
203	A	484	HOH	0	-0.012	-0.011	16.778	0.001	0.001	0.000	0.000	0.000	0.000
204	A	485	HOH	0	0.007	0.005	23.925	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	486	HOH	0	0.012	0.002	15.889	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	487	HOH	0	0.035	0.020	18.819	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	488	HOH	0	-0.023	-0.012	34.636	0.000	0.000	0.000	0.000	0.000	0.000
208	A	490	HOH	0	-0.024	-0.017	20.389	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:197:ACE)