FMO DATABASE

FMODB ID: XRQ58

Calculation Name: 3V46-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V46

Chain ID: A

ChEMBL ID:

UniProt ID: Q06697

Base Structure: X-ray

Registration Date: 2019-02-15

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	294
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2239086.009043
FMO2-HF: Nuclear repulsion	2163183.418306
FMO2-HF: Total energy	-75902.590737
FMO2-MP2: Total energy	-76125.245983

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:233:ACE)

Summations of interaction energy for fragment #1(A:233: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.
0.997	3.39	0.41	-1.448	-1.359	-0.011

Interaction energy analysis for fragmet #1(A:233:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.016

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	235	ARG	1	0.972	0.963	3.861	1.916	2.444	-0.002	-0.248	-0.280	0.001
4	A	236	LYS	1	0.951	0.990	6.412	1.088	1.088	0.000	0.000	0.000	0.000
5	A	237	ASP	-1	-0.778	-0.860	9.208	-0.637	-0.637	0.000	0.000	0.000	0.000
6	A	238	PRO	0	0.019	0.036	9.816	0.011	0.011	0.000	0.000	0.000	0.000
7	A	239	ILE	0	-0.025	-0.021	11.661	0.073	0.073	0.000	0.000	0.000	0.000
8	A	240	ILE	0	0.004	0.008	15.109	0.009	0.009	0.000	0.000	0.000	0.000
9	A	241	LEU	0	-0.039	-0.012	17.686	0.003	0.003	0.000	0.000	0.000	0.000
10	A	242	ILE	0	0.004	0.000	20.753	0.013	0.013	0.000	0.000	0.000	0.000
11	A	243	PRO	0	-0.006	0.026	24.040	0.003	0.003	0.000	0.000	0.000	0.000
12	A	244	SER	0	-0.004	0.022	26.986	0.006	0.006	0.000	0.000	0.000	0.000
13	A	245	ALA	0	0.024	0.009	30.267	0.001	0.001	0.000	0.000	0.000	0.000
14	A	246	ALA	0	0.043	0.015	33.537	0.000	0.000	0.000	0.000	0.000	0.000
15	A	247	SER	0	-0.039	-0.026	34.285	0.001	0.001	0.000	0.000	0.000	0.000
16	A	248	SER	0	-0.054	-0.007	30.298	0.003	0.003	0.000	0.000	0.000	0.000
17	A	249	ILE	0	0.021	0.047	30.943	0.000	0.000	0.000	0.000	0.000	0.000
18	A	250	LEU	0	-0.002	0.015	26.099	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	251	THR	0	0.047	0.024	28.100	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	252	VAL	0	0.045	0.001	24.758	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	253	ALA	0	0.006	0.018	27.108	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	254	ASN	0	-0.006	-0.018	29.530	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	255	ILE	0	0.041	0.033	23.345	0.004	0.004	0.000	0.000	0.000	0.000
24	A	256	LYS	1	0.943	0.971	24.645	0.115	0.115	0.000	0.000	0.000	0.000
25	A	257	GLN	0	0.034	0.016	25.890	0.005	0.005	0.000	0.000	0.000	0.000
26	A	258	PHE	0	0.005	0.005	25.734	0.004	0.004	0.000	0.000	0.000	0.000
27	A	259	LEU	0	0.026	0.006	20.771	0.004	0.004	0.000	0.000	0.000	0.000
28	A	260	LEU	0	-0.008	0.003	21.962	0.001	0.001	0.000	0.000	0.000	0.000
29	A	261	GLU	-1	-0.959	-0.974	25.038	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	262	SER	0	-0.007	-0.006	27.526	0.007	0.007	0.000	0.000	0.000	0.000
31	A	263	LYS	1	0.916	0.970	28.853	0.050	0.050	0.000	0.000	0.000	0.000
32	A	264	TYR	0	0.021	0.022	30.964	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	265	VAL	0	0.003	0.019	32.560	0.005	0.005	0.000	0.000	0.000	0.000
34	A	266	ASN	0	0.037	0.014	33.828	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	267	PRO	0	0.006	0.010	32.484	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	268	ARG	1	0.929	0.976	34.415	0.038	0.038	0.000	0.000	0.000	0.000
37	A	269	ASN	0	-0.028	-0.010	37.545	0.001	0.001	0.000	0.000	0.000	0.000
38	A	270	LEU	0	0.000	0.013	32.616	0.001	0.001	0.000	0.000	0.000	0.000
39	A	271	PRO	0	0.010	0.009	34.480	0.000	0.000	0.000	0.000	0.000	0.000
40	A	272	SER	0	0.037	0.035	33.681	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	273	VAL	0	0.035	0.013	27.711	0.000	0.000	0.000	0.000	0.000	0.000
42	A	274	PRO	0	-0.006	0.011	30.728	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	275	ASN	0	0.063	0.026	27.033	0.004	0.004	0.000	0.000	0.000	0.000
44	A	276	GLY	0	-0.005	0.008	27.436	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	277	LEU	0	-0.080	-0.017	20.995	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	278	VAL	0	-0.028	-0.019	22.656	0.011	0.011	0.000	0.000	0.000	0.000
47	A	279	ASN	0	-0.037	-0.033	19.062	0.007	0.007	0.000	0.000	0.000	0.000
48	A	280	ILE	0	0.015	0.016	19.000	0.025	0.025	0.000	0.000	0.000	0.000
49	A	281	GLU	-1	-0.773	-0.854	16.392	-0.232	-0.232	0.000	0.000	0.000	0.000
50	A	282	LYS	1	0.800	0.909	15.585	0.108	0.108	0.000	0.000	0.000	0.000
51	A	283	ASN	0	0.018	0.007	15.114	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	284	PHE	0	-0.045	-0.041	12.719	0.012	0.012	0.000	0.000	0.000	0.000
53	A	285	GLU	-1	-0.878	-0.942	15.079	0.018	0.018	0.000	0.000	0.000	0.000
54	A	286	ARG	1	0.868	0.932	13.428	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	287	ILE	0	-0.027	0.001	8.411	0.043	0.043	0.000	0.000	0.000	0.000
56	A	288	SER	0	-0.004	0.020	10.308	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	289	ARG	1	0.862	0.929	5.159	0.848	0.848	0.000	0.000	0.000	0.000
58	A	290	PRO	0	0.049	0.041	11.712	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	291	ILE	0	-0.042	-0.009	8.806	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	292	ARG	1	0.844	0.909	12.413	0.321	0.321	0.000	0.000	0.000	0.000
61	A	293	PHE	0	0.030	0.001	13.084	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	294	ILE	0	-0.031	-0.018	15.593	0.033	0.033	0.000	0.000	0.000	0.000
63	A	295	ILE	0	0.010	0.011	17.667	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	296	VAL	0	0.040	0.014	20.136	0.012	0.012	0.000	0.000	0.000	0.000
65	A	297	ASP	-1	-0.757	-0.826	22.618	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	298	ASN	0	-0.006	-0.016	24.566	0.007	0.007	0.000	0.000	0.000	0.000
67	A	299	THR	0	0.029	-0.013	22.038	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	300	ARG	1	0.923	0.963	23.466	0.111	0.111	0.000	0.000	0.000	0.000
69	A	301	MET	0	-0.034	-0.003	17.227	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	302	PHE	0	-0.057	-0.014	16.780	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	303	THR	0	0.015	0.019	20.508	0.008	0.008	0.000	0.000	0.000	0.000
72	A	304	LYS	1	0.910	0.965	16.630	0.286	0.286	0.000	0.000	0.000	0.000
73	A	305	PRO	0	0.104	0.033	17.138	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	306	GLU	-1	-0.840	-0.920	12.586	-0.405	-0.405	0.000	0.000	0.000	0.000
75	A	307	TYR	0	-0.099	-0.052	12.728	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	308	TRP	0	0.062	0.026	14.283	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	309	ASP	-1	-0.841	-0.893	9.770	-0.327	-0.327	0.000	0.000	0.000	0.000
78	A	310	ARG	1	0.790	0.900	10.030	0.480	0.480	0.000	0.000	0.000	0.000
79	A	311	VAL	0	-0.021	0.009	11.299	0.005	0.005	0.000	0.000	0.000	0.000
80	A	312	VAL	0	0.026	0.016	10.236	0.017	0.017	0.000	0.000	0.000	0.000
81	A	313	ALA	0	0.029	0.017	13.160	0.050	0.050	0.000	0.000	0.000	0.000
82	A	314	ILE	0	-0.003	0.001	16.788	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	315	PHE	0	0.014	0.013	20.235	0.016	0.016	0.000	0.000	0.000	0.000
84	A	316	THR	0	-0.022	-0.020	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	317	THR	0	0.047	0.035	26.342	0.006	0.006	0.000	0.000	0.000	0.000
86	A	318	GLY	0	0.066	0.031	29.506	0.005	0.005	0.000	0.000	0.000	0.000
87	A	319	HIS	0	-0.037	0.009	31.057	0.006	0.006	0.000	0.000	0.000	0.000
88	A	320	THR	0	0.070	0.014	29.579	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	321	TRP	0	0.004	-0.003	29.481	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	322	GLN	0	-0.007	0.026	24.453	0.005	0.005	0.000	0.000	0.000	0.000
91	A	323	PHE	0	0.000	-0.010	24.108	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	324	ASN	0	0.014	0.024	25.550	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	325	ASN	0	-0.035	-0.038	25.405	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	326	TYR	0	0.000	-0.034	21.389	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	327	GLN	0	0.006	0.019	17.649	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	328	TRP	0	0.013	-0.004	14.199	0.006	0.006	0.000	0.000	0.000	0.000
97	A	329	ASN	0	0.007	0.008	21.107	0.003	0.003	0.000	0.000	0.000	0.000
98	A	330	SER	0	-0.005	-0.009	24.214	0.007	0.007	0.000	0.000	0.000	0.000
99	A	331	PRO	0	0.023	-0.005	23.680	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	332	GLN	0	-0.013	0.009	23.230	0.005	0.005	0.000	0.000	0.000	0.000
101	A	333	GLU	-1	-0.707	-0.832	19.693	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	334	LEU	0	-0.017	-0.005	18.645	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	335	PHE	0	-0.011	-0.021	18.419	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	336	GLN	0	-0.045	-0.002	18.626	0.004	0.004	0.000	0.000	0.000	0.000
105	A	337	ARG	1	0.856	0.929	12.650	0.124	0.124	0.000	0.000	0.000	0.000
106	A	338	CYS	0	-0.063	-0.013	13.710	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	339	LYS	1	0.852	0.946	15.457	0.034	0.034	0.000	0.000	0.000	0.000
108	A	340	GLY	0	0.010	0.002	17.331	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	341	TYR	0	-0.010	-0.026	18.302	0.006	0.006	0.000	0.000	0.000	0.000
110	A	342	TYR	0	-0.010	0.011	23.310	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	343	PHE	0	0.048	0.021	23.768	0.006	0.006	0.000	0.000	0.000	0.000
112	A	344	HIS	0	-0.040	-0.010	28.817	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	345	PHE	0	-0.006	-0.011	32.590	0.001	0.001	0.000	0.000	0.000	0.000
114	A	346	ALA	0	0.036	0.026	35.552	0.001	0.001	0.000	0.000	0.000	0.000
115	A	347	GLY	0	-0.023	-0.021	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	348	ASP	-1	-0.833	-0.898	37.184	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	349	SER	0	0.011	0.007	37.088	0.001	0.001	0.000	0.000	0.000	0.000
118	A	350	VAL	0	-0.006	0.012	32.154	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	351	PRO	0	0.000	0.004	33.772	0.002	0.002	0.000	0.000	0.000	0.000
120	A	352	GLN	0	0.074	0.028	34.398	0.001	0.001	0.000	0.000	0.000	0.000
121	A	353	HIS	0	-0.032	-0.028	31.944	0.004	0.004	0.000	0.000	0.000	0.000
122	A	354	VAL	0	0.031	0.019	29.275	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	355	GLN	0	0.018	-0.003	29.646	0.001	0.001	0.000	0.000	0.000	0.000
124	A	356	GLN	0	-0.039	-0.017	30.372	0.005	0.005	0.000	0.000	0.000	0.000
125	A	357	TRP	0	0.001	0.006	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	358	ASN	0	-0.005	0.001	20.509	0.007	0.007	0.000	0.000	0.000	0.000
127	A	359	VAL	0	-0.038	-0.011	22.389	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	360	GLU	-1	-0.783	-0.887	21.787	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	361	LYS	1	0.835	0.937	24.416	0.006	0.006	0.000	0.000	0.000	0.000
130	A	362	VAL	0	-0.028	-0.016	24.918	0.005	0.005	0.000	0.000	0.000	0.000
131	A	363	GLU	-1	-0.815	-0.885	28.229	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	364	LEU	0	-0.025	0.000	29.582	0.000	0.000	0.000	0.000	0.000	0.000
133	A	365	ASP	-1	-0.767	-0.873	33.042	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	366	LYS	1	0.871	0.936	36.561	0.019	0.019	0.000	0.000	0.000	0.000
135	A	367	ASN	0	-0.019	-0.015	38.772	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	368	LYS	1	0.910	0.972	39.045	0.016	0.016	0.000	0.000	0.000	0.000
137	A	369	ARG	1	0.851	0.896	33.975	0.030	0.030	0.000	0.000	0.000	0.000
138	A	370	PHE	0	0.028	0.019	34.816	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	371	LYS	1	0.923	0.978	33.010	0.013	0.013	0.000	0.000	0.000	0.000
140	A	372	ASP	-1	-0.754	-0.860	30.784	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	373	VAL	0	0.005	0.006	28.790	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	374	GLU	-1	-0.890	-0.935	27.537	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	375	VAL	0	-0.012	0.009	26.724	0.000	0.000	0.000	0.000	0.000	0.000
144	A	376	VAL	0	0.000	0.006	23.919	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	377	ARG	1	0.932	0.979	22.963	0.006	0.006	0.000	0.000	0.000	0.000
146	A	378	TYR	0	-0.035	-0.034	21.957	0.005	0.005	0.000	0.000	0.000	0.000
147	A	379	PHE	0	0.027	0.010	19.307	0.001	0.001	0.000	0.000	0.000	0.000
148	A	380	TRP	0	-0.014	-0.029	16.519	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	381	HIS	0	0.002	0.012	17.081	0.000	0.000	0.000	0.000	0.000	0.000
150	A	382	SER	0	0.024	0.023	16.971	0.009	0.009	0.000	0.000	0.000	0.000
151	A	383	LEU	0	0.022	0.009	14.186	0.005	0.005	0.000	0.000	0.000	0.000
152	A	384	GLU	-1	-0.750	-0.857	12.960	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	385	LYS	1	0.915	0.969	11.918	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	386	GLU	-1	-0.778	-0.854	12.200	0.022	0.022	0.000	0.000	0.000	0.000
155	A	387	LEU	0	-0.025	-0.009	8.815	0.002	0.002	0.000	0.000	0.000	0.000
156	A	388	ILE	0	0.016	0.013	7.474	0.023	0.023	0.000	0.000	0.000	0.000
157	A	389	SER	0	-0.047	-0.018	7.778	0.212	0.212	0.000	0.000	0.000	0.000
158	A	390	ARG	1	0.856	0.929	7.615	0.337	0.337	0.000	0.000	0.000	0.000
159	A	391	GLY	0	0.001	0.002	3.968	-0.177	-0.132	0.002	-0.031	-0.016	0.000
160	A	392	TYR	0	-0.085	-0.054	2.795	-1.826	-0.089	0.411	-1.149	-1.001	-0.012
161	A	393	ARG	0	0.182	0.097	4.419	-1.245	-1.162	-0.001	-0.020	-0.062	0.000
162	A	401	HOH	0	-0.017	-0.023	30.100	0.002	0.002	0.000	0.000	0.000	0.000
163	A	402	HOH	0	-0.042	-0.049	13.360	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	403	HOH	0	-0.008	-0.003	27.266	0.000	0.000	0.000	0.000	0.000	0.000
165	A	404	HOH	0	0.006	-0.012	27.790	0.002	0.002	0.000	0.000	0.000	0.000
166	A	405	HOH	0	-0.018	-0.011	16.972	0.001	0.001	0.000	0.000	0.000	0.000
167	A	406	HOH	0	-0.009	-0.014	32.159	0.001	0.001	0.000	0.000	0.000	0.000
168	A	407	HOH	0	-0.009	-0.025	36.052	0.000	0.000	0.000	0.000	0.000	0.000
169	A	408	HOH	0	0.017	0.010	27.552	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	409	HOH	0	0.038	0.024	26.510	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	410	HOH	0	0.025	0.005	11.228	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	411	HOH	0	0.002	0.009	12.755	0.003	0.003	0.000	0.000	0.000	0.000
173	A	412	HOH	0	-0.001	-0.002	32.156	0.002	0.002	0.000	0.000	0.000	0.000
174	A	413	HOH	0	-0.067	-0.054	16.249	0.009	0.009	0.000	0.000	0.000	0.000
175	A	414	HOH	0	0.014	0.009	22.615	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	415	HOH	0	-0.012	-0.022	27.388	0.001	0.001	0.000	0.000	0.000	0.000
177	A	416	HOH	0	0.025	0.011	23.977	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	417	HOH	0	0.011	0.004	27.053	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	418	HOH	0	-0.012	-0.030	22.387	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	419	HOH	0	-0.031	-0.030	31.779	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	420	HOH	0	-0.012	-0.017	19.909	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	421	HOH	0	0.023	0.021	29.693	0.000	0.000	0.000	0.000	0.000	0.000
183	A	422	HOH	0	-0.041	-0.045	34.519	0.000	0.000	0.000	0.000	0.000	0.000
184	A	423	HOH	0	0.008	-0.004	17.307	0.016	0.016	0.000	0.000	0.000	0.000
185	A	424	HOH	0	-0.023	-0.026	22.833	0.006	0.006	0.000	0.000	0.000	0.000
186	A	425	HOH	0	-0.001	0.000	20.293	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	426	HOH	0	-0.026	-0.023	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	427	HOH	0	-0.024	-0.016	33.152	0.001	0.001	0.000	0.000	0.000	0.000
189	A	428	HOH	0	0.022	0.018	23.920	0.002	0.002	0.000	0.000	0.000	0.000
190	A	429	HOH	0	0.037	0.002	24.755	0.000	0.000	0.000	0.000	0.000	0.000
191	A	430	HOH	0	0.001	-0.008	31.281	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	431	HOH	0	0.017	0.016	33.153	0.000	0.000	0.000	0.000	0.000	0.000
193	A	432	HOH	0	-0.019	-0.020	29.009	0.000	0.000	0.000	0.000	0.000	0.000
194	A	433	HOH	0	0.013	0.015	28.999	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	434	HOH	0	-0.038	-0.023	31.209	0.002	0.002	0.000	0.000	0.000	0.000
196	A	435	HOH	0	-0.037	-0.020	16.819	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	436	HOH	0	-0.009	-0.005	31.779	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	437	HOH	0	0.064	0.032	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	438	HOH	0	0.034	0.031	30.832	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	439	HOH	0	0.001	-0.022	12.477	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	440	HOH	0	-0.022	-0.022	32.345	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	441	HOH	0	-0.017	-0.015	30.150	0.003	0.003	0.000	0.000	0.000	0.000
203	A	442	HOH	0	0.013	0.005	28.884	0.002	0.002	0.000	0.000	0.000	0.000
204	A	443	HOH	0	-0.033	-0.031	26.500	0.000	0.000	0.000	0.000	0.000	0.000
205	A	444	HOH	0	-0.015	-0.014	21.355	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	445	HOH	0	0.036	0.039	32.528	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	446	HOH	0	-0.003	-0.009	32.246	0.001	0.001	0.000	0.000	0.000	0.000
208	A	447	HOH	0	-0.022	-0.011	34.231	0.000	0.000	0.000	0.000	0.000	0.000
209	A	448	HOH	0	-0.020	-0.027	27.809	0.003	0.003	0.000	0.000	0.000	0.000
210	A	449	HOH	0	-0.056	-0.042	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	452	HOH	0	-0.034	-0.017	21.596	0.001	0.001	0.000	0.000	0.000	0.000
212	A	453	HOH	0	-0.009	-0.001	20.531	0.004	0.004	0.000	0.000	0.000	0.000
213	A	454	HOH	0	-0.031	-0.032	30.110	0.001	0.001	0.000	0.000	0.000	0.000
214	A	455	HOH	0	-0.029	-0.015	25.448	0.001	0.001	0.000	0.000	0.000	0.000
215	A	456	HOH	0	-0.036	-0.032	31.289	0.001	0.001	0.000	0.000	0.000	0.000
216	A	457	HOH	0	0.038	0.017	32.237	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	458	HOH	0	0.026	0.022	15.183	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	460	HOH	0	0.038	0.033	19.904	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	461	HOH	0	-0.042	-0.028	17.286	0.008	0.008	0.000	0.000	0.000	0.000
220	A	462	HOH	0	0.058	0.041	29.240	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	463	HOH	0	0.022	0.013	17.339	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	464	HOH	0	-0.050	-0.028	25.836	0.002	0.002	0.000	0.000	0.000	0.000
223	A	465	HOH	0	-0.047	-0.047	16.509	0.002	0.002	0.000	0.000	0.000	0.000
224	A	466	HOH	0	0.014	0.016	38.965	0.000	0.000	0.000	0.000	0.000	0.000
225	A	467	HOH	0	0.039	0.020	31.109	0.000	0.000	0.000	0.000	0.000	0.000
226	A	468	HOH	0	-0.018	-0.025	17.976	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	469	HOH	0	-0.027	-0.019	11.250	0.023	0.023	0.000	0.000	0.000	0.000
228	A	470	HOH	0	-0.023	-0.027	12.766	0.007	0.007	0.000	0.000	0.000	0.000
229	A	471	HOH	0	0.031	0.018	34.493	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	472	HOH	0	-0.013	-0.017	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	473	HOH	0	0.007	-0.004	7.724	0.131	0.131	0.000	0.000	0.000	0.000
232	A	474	HOH	0	-0.019	-0.014	23.829	0.001	0.001	0.000	0.000	0.000	0.000
233	A	475	HOH	0	0.004	0.010	38.843	0.000	0.000	0.000	0.000	0.000	0.000
234	A	476	HOH	0	0.048	0.030	40.729	0.000	0.000	0.000	0.000	0.000	0.000
235	A	478	HOH	0	-0.029	-0.027	28.071	0.001	0.001	0.000	0.000	0.000	0.000
236	A	480	HOH	0	-0.059	-0.045	6.103	0.154	0.154	0.000	0.000	0.000	0.000
237	A	481	HOH	0	0.036	0.029	22.483	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	482	HOH	0	0.041	0.017	23.756	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	483	HOH	0	-0.007	-0.011	19.269	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	484	HOH	0	-0.010	-0.009	14.407	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	485	HOH	0	-0.042	-0.037	34.465	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	486	HOH	0	0.015	0.008	20.743	0.004	0.004	0.000	0.000	0.000	0.000
243	A	487	HOH	0	-0.071	-0.062	36.550	0.001	0.001	0.000	0.000	0.000	0.000
244	A	488	HOH	0	-0.011	-0.020	21.120	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	489	HOH	0	0.067	0.050	38.315	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	490	HOH	0	-0.034	-0.022	28.027	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	491	HOH	0	-0.019	-0.008	14.930	0.007	0.007	0.000	0.000	0.000	0.000
248	A	492	HOH	0	-0.016	-0.017	8.465	-0.057	-0.057	0.000	0.000	0.000	0.000
249	A	493	HOH	0	-0.065	-0.049	27.423	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	494	HOH	0	-0.001	-0.029	36.003	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	495	HOH	0	-0.001	-0.014	35.726	0.000	0.000	0.000	0.000	0.000	0.000
252	A	496	HOH	0	-0.032	-0.026	18.612	0.007	0.007	0.000	0.000	0.000	0.000
253	A	497	HOH	0	-0.029	-0.017	8.236	-0.052	-0.052	0.000	0.000	0.000	0.000
254	A	498	HOH	0	0.027	0.012	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	499	HOH	0	0.004	0.002	29.060	0.001	0.001	0.000	0.000	0.000	0.000
256	A	500	HOH	0	-0.024	-0.015	16.290	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	501	HOH	0	0.001	0.001	30.580	0.000	0.000	0.000	0.000	0.000	0.000
258	A	502	HOH	0	0.001	0.019	22.406	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	503	HOH	0	-0.021	-0.012	21.700	0.000	0.000	0.000	0.000	0.000	0.000
260	A	504	HOH	0	0.011	0.032	24.074	0.004	0.004	0.000	0.000	0.000	0.000
261	A	505	HOH	0	0.005	-0.023	32.096	0.003	0.003	0.000	0.000	0.000	0.000
262	A	506	HOH	0	-0.010	-0.011	17.261	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	507	HOH	0	-0.031	-0.023	16.370	0.014	0.014	0.000	0.000	0.000	0.000
264	A	508	HOH	0	0.021	0.014	19.355	0.007	0.007	0.000	0.000	0.000	0.000
265	A	509	HOH	0	-0.029	-0.032	36.434	0.001	0.001	0.000	0.000	0.000	0.000
266	A	510	HOH	0	0.000	0.002	23.136	0.000	0.000	0.000	0.000	0.000	0.000
267	A	511	HOH	0	-0.020	-0.008	36.767	0.001	0.001	0.000	0.000	0.000	0.000
268	A	512	HOH	0	-0.020	-0.016	41.638	0.000	0.000	0.000	0.000	0.000	0.000
269	A	513	HOH	0	0.050	0.034	17.658	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	514	HOH	0	-0.007	0.008	26.109	0.003	0.003	0.000	0.000	0.000	0.000
271	A	515	HOH	0	-0.042	-0.025	29.259	0.001	0.001	0.000	0.000	0.000	0.000
272	A	516	HOH	0	0.039	0.024	41.269	0.000	0.000	0.000	0.000	0.000	0.000
273	A	517	HOH	0	-0.006	-0.012	33.508	0.001	0.001	0.000	0.000	0.000	0.000
274	A	519	HOH	0	-0.002	-0.004	18.989	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	520	HOH	0	0.029	0.013	27.873	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	521	HOH	0	-0.081	-0.076	34.917	0.001	0.001	0.000	0.000	0.000	0.000
277	A	522	HOH	0	-0.029	-0.013	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	523	HOH	0	-0.015	-0.035	29.314	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	524	HOH	0	-0.017	-0.014	34.533	0.001	0.001	0.000	0.000	0.000	0.000
280	A	525	HOH	0	0.008	0.008	32.095	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	527	HOH	0	-0.029	-0.013	15.272	0.001	0.001	0.000	0.000	0.000	0.000
282	A	528	HOH	0	0.004	0.009	22.787	0.005	0.005	0.000	0.000	0.000	0.000
283	A	529	HOH	0	-0.050	-0.039	8.065	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	530	HOH	0	-0.029	-0.026	35.566	0.001	0.001	0.000	0.000	0.000	0.000
285	A	535	HOH	0	-0.014	-0.014	32.482	0.001	0.001	0.000	0.000	0.000	0.000
286	A	536	HOH	0	0.034	0.018	20.162	0.005	0.005	0.000	0.000	0.000	0.000
287	A	537	HOH	0	0.033	0.014	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	538	HOH	0	-0.067	-0.055	21.403	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	539	HOH	0	-0.010	-0.017	24.413	0.000	0.000	0.000	0.000	0.000	0.000
290	A	540	HOH	0	-0.002	-0.020	29.082	0.000	0.000	0.000	0.000	0.000	0.000
291	A	541	HOH	0	0.037	0.017	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	542	HOH	0	-0.055	-0.048	26.135	0.003	0.003	0.000	0.000	0.000	0.000
293	A	543	HOH	0	-0.007	-0.014	25.250	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	544	HOH	0	-0.022	-0.010	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:233:ACE)