FMO DATABASE

FMODB ID: X6GLZ

Calculation Name: 3US6-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3US6

Chain ID: A

ChEMBL ID:

UniProt ID: B7FGU6

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	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1675657.838874
FMO2-HF: Nuclear repulsion	1607845.17877
FMO2-HF: Total energy	-67812.660104
FMO2-MP2: Total energy	-68005.123895

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
3.051	4.657	-0.013	-0.811	-0.783	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	A	3	VAL	0	0.114	0.061	3.817	0.103	1.632	-0.013	-0.779	-0.738	-0.001
4	A	4	GLY	0	-0.015	-0.007	5.384	0.241	0.241	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.060	0.025	6.722	0.313	0.313	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.035	0.024	6.456	0.294	0.294	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.883	0.934	9.618	0.376	0.376	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.844	0.906	8.568	0.858	0.858	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.049	0.019	11.580	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.005	0.003	13.985	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.013	0.000	15.759	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.752	-0.838	17.221	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.015	-0.024	18.229	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.066	0.054	19.880	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.899	0.957	21.445	0.183	0.183	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.043	-0.037	22.950	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.003	0.007	23.970	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.004	0.004	25.060	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.057	-0.026	27.089	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.794	-0.872	27.936	-0.117	-0.117	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.014	0.032	30.687	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.028	-0.019	28.568	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.028	0.018	25.649	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.727	-0.841	29.816	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.016	-0.005	30.571	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.001	0.021	31.628	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.039	-0.019	23.945	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.010	-0.007	25.920	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.012	-0.001	28.231	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.044	-0.016	28.375	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.042	0.000	22.811	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.045	-0.013	26.080	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.031	-0.002	28.404	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.006	0.053	22.116	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.765	-0.802	23.534	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.964	-0.998	21.402	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.085	-0.037	22.812	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.093	-0.062	25.606	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.061	0.036	20.928	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.844	-0.912	20.535	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.009	0.010	23.920	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	-0.017	24.202	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.027	0.014	22.667	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.918	-0.958	25.084	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.012	-0.002	28.370	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.020	-0.023	26.613	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.005	0.010	27.347	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	0.010	29.802	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.021	0.015	31.764	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.017	-0.018	27.009	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.816	-0.884	32.833	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.891	-0.949	35.232	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.005	-0.002	35.538	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.923	-0.910	34.592	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.962	0.986	37.913	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.051	0.038	40.882	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.012	-0.011	37.749	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.887	0.955	40.218	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.850	-0.897	43.304	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.035	-0.019	43.574	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.025	-0.020	43.880	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.016	0.000	46.427	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.030	0.033	49.260	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.013	-0.001	48.125	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.844	-0.895	48.550	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.001	0.048	51.793	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.028	-0.014	55.215	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.003	-0.001	58.471	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.028	0.030	52.675	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.836	-0.911	55.247	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.053	-0.008	54.212	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	1.007	1.011	53.875	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.919	0.974	51.131	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.027	0.010	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.772	-0.875	49.044	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	0.002	49.128	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.006	-0.001	46.179	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.051	0.027	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.029	-0.006	44.217	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.042	-0.008	42.323	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.024	0.023	36.969	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.946	0.979	39.722	0.030	0.030	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.013	0.001	40.050	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.050	-0.006	37.621	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.027	0.003	35.432	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.023	-0.023	35.048	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.073	-0.034	35.757	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.024	0.006	30.180	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.017	0.017	30.705	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.004	0.013	32.004	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.011	0.021	32.964	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.875	0.924	32.914	0.080	0.080	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.024	0.019	34.288	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.938	0.981	36.924	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.024	-0.002	38.710	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.026	0.021	39.197	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.027	0.003	40.458	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.032	-0.021	43.156	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.003	0.000	44.585	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.041	-0.023	44.496	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.802	0.873	47.011	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.046	0.030	49.146	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	-0.003	48.223	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.063	-0.025	51.059	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.967	-0.968	53.015	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.887	-0.924	55.101	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.065	-0.012	56.014	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.011	0.022	54.402	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.075	0.018	53.903	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.802	-0.891	52.747	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.053	-0.029	50.770	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	CYS	0	0.001	0.003	49.231	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.901	0.958	48.142	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.906	0.956	46.597	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	CYS	0	0.006	0.047	44.556	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.007	0.034	43.223	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.020	0.007	40.100	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.020	-0.002	40.265	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.036	0.019	38.890	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.970	0.990	37.886	0.042	0.042	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.044	-0.026	35.810	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.719	-0.827	34.421	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.035	-0.018	33.269	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.017	0.005	32.108	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.038	0.001	30.046	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.018	-0.001	28.415	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.906	0.978	27.604	0.056	0.056	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.035	-0.038	26.147	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.816	0.912	23.883	0.116	0.116	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.033	0.001	22.737	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.741	-0.839	22.451	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.050	-0.022	18.564	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.009	-0.009	18.146	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.019	0.015	17.955	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.903	0.930	16.799	0.138	0.138	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.002	0.019	12.109	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.770	-0.861	13.197	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.009	0.015	14.278	0.027	0.027	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.013	-0.006	10.292	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.044	-0.027	9.593	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.031	0.016	10.125	0.067	0.067	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.001	0.020	11.350	0.061	0.061	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.078	-0.042	6.055	0.077	0.077	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.007	0.005	7.322	0.217	0.217	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.050	-0.015	9.858	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.002	-0.009	10.408	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.029	0.015	13.281	-0.056	-0.056	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.070	-0.041	14.194	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.019	0.015	16.668	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	NME	0	0.041	0.039	19.958	0.011	0.011	0.000	0.000	0.000	0.000
151	A	201	HOH	0	-0.024	-0.021	32.142	0.002	0.002	0.000	0.000	0.000	0.000
152	A	202	HOH	0	-0.021	-0.003	24.284	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	203	HOH	0	-0.001	-0.014	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	204	HOH	0	0.015	-0.003	22.075	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	205	HOH	0	0.008	0.003	25.395	0.002	0.002	0.000	0.000	0.000	0.000
156	A	206	HOH	0	-0.049	-0.038	38.085	0.001	0.001	0.000	0.000	0.000	0.000
157	A	208	HOH	0	-0.039	-0.023	39.769	0.000	0.000	0.000	0.000	0.000	0.000
158	A	210	HOH	0	-0.025	-0.018	39.058	0.001	0.001	0.000	0.000	0.000	0.000
159	A	211	HOH	0	-0.035	-0.036	30.642	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	213	HOH	0	0.058	0.046	23.943	0.002	0.002	0.000	0.000	0.000	0.000
161	A	214	HOH	0	-0.003	0.001	54.040	0.000	0.000	0.000	0.000	0.000	0.000
162	A	217	HOH	0	-0.024	-0.022	28.210	0.001	0.001	0.000	0.000	0.000	0.000
163	A	218	HOH	0	-0.010	-0.008	21.993	0.001	0.001	0.000	0.000	0.000	0.000
164	A	219	HOH	0	-0.036	-0.025	43.514	0.001	0.001	0.000	0.000	0.000	0.000
165	A	220	HOH	0	-0.052	-0.045	26.890	0.001	0.001	0.000	0.000	0.000	0.000
166	A	221	HOH	0	-0.043	-0.057	54.240	0.000	0.000	0.000	0.000	0.000	0.000
167	A	222	HOH	0	-0.044	-0.037	14.802	0.010	0.010	0.000	0.000	0.000	0.000
168	A	223	HOH	0	-0.027	-0.012	37.472	0.000	0.000	0.000	0.000	0.000	0.000
169	A	224	HOH	0	-0.024	-0.024	42.610	0.000	0.000	0.000	0.000	0.000	0.000
170	A	225	HOH	0	-0.029	-0.019	46.349	0.000	0.000	0.000	0.000	0.000	0.000
171	A	226	HOH	0	-0.023	-0.017	30.849	0.000	0.000	0.000	0.000	0.000	0.000
172	A	227	HOH	0	-0.032	-0.032	20.846	0.002	0.002	0.000	0.000	0.000	0.000
173	A	229	HOH	0	-0.064	-0.053	35.685	0.001	0.001	0.000	0.000	0.000	0.000
174	A	230	HOH	0	-0.023	-0.029	36.366	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	231	HOH	0	0.041	0.025	16.758	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	232	HOH	0	-0.017	-0.013	12.082	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	235	HOH	0	-0.028	-0.016	38.099	0.000	0.000	0.000	0.000	0.000	0.000
178	A	237	HOH	0	-0.055	-0.035	59.860	0.000	0.000	0.000	0.000	0.000	0.000
179	A	239	HOH	0	-0.018	-0.010	53.569	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	242	HOH	0	-0.052	-0.040	46.197	0.000	0.000	0.000	0.000	0.000	0.000
181	A	243	HOH	0	-0.045	-0.026	17.841	0.002	0.002	0.000	0.000	0.000	0.000
182	A	245	HOH	0	-0.044	-0.029	19.702	0.003	0.003	0.000	0.000	0.000	0.000
183	A	246	HOH	0	-0.047	-0.046	45.755	0.000	0.000	0.000	0.000	0.000	0.000
184	A	249	HOH	0	-0.067	-0.055	33.622	0.001	0.001	0.000	0.000	0.000	0.000
185	A	250	HOH	0	-0.045	-0.037	34.537	0.001	0.001	0.000	0.000	0.000	0.000
186	A	252	HOH	0	-0.003	-0.007	38.614	0.000	0.000	0.000	0.000	0.000	0.000
187	A	254	HOH	0	-0.039	-0.024	27.694	0.001	0.001	0.000	0.000	0.000	0.000
188	A	255	HOH	0	0.037	0.016	25.399	0.000	0.000	0.000	0.000	0.000	0.000
189	A	256	HOH	0	-0.027	-0.016	19.935	0.004	0.004	0.000	0.000	0.000	0.000
190	A	257	HOH	0	-0.044	-0.047	15.558	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	258	HOH	0	-0.012	-0.009	56.084	0.000	0.000	0.000	0.000	0.000	0.000
192	A	261	HOH	0	-0.050	-0.048	20.186	0.008	0.008	0.000	0.000	0.000	0.000
193	A	264	HOH	0	-0.040	-0.036	31.343	0.003	0.003	0.000	0.000	0.000	0.000
194	A	265	HOH	0	-0.016	-0.017	56.217	0.000	0.000	0.000	0.000	0.000	0.000
195	A	266	HOH	0	-0.022	-0.016	34.348	0.001	0.001	0.000	0.000	0.000	0.000
196	A	267	HOH	0	-0.047	-0.029	25.070	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	270	HOH	0	-0.009	-0.016	57.202	0.000	0.000	0.000	0.000	0.000	0.000
198	A	273	HOH	0	0.032	0.024	41.221	0.001	0.001	0.000	0.000	0.000	0.000
199	A	274	HOH	0	-0.017	-0.016	46.198	0.000	0.000	0.000	0.000	0.000	0.000
200	A	276	HOH	0	-0.013	-0.002	24.642	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	280	HOH	0	-0.040	-0.034	21.072	0.001	0.001	0.000	0.000	0.000	0.000
202	A	281	HOH	0	-0.049	-0.023	16.068	0.002	0.002	0.000	0.000	0.000	0.000
203	A	282	HOH	0	-0.059	-0.041	56.468	0.000	0.000	0.000	0.000	0.000	0.000
204	A	286	HOH	0	0.006	-0.001	36.276	0.001	0.001	0.000	0.000	0.000	0.000
205	A	287	HOH	0	-0.052	-0.038	18.289	0.003	0.003	0.000	0.000	0.000	0.000
206	A	289	HOH	0	0.047	0.025	22.444	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	290	HOH	0	-0.058	-0.059	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	293	HOH	0	0.000	0.004	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	294	HOH	0	0.022	0.020	34.945	0.000	0.000	0.000	0.000	0.000	0.000
210	A	296	HOH	0	0.031	0.016	3.996	-0.451	-0.431	0.000	-0.011	-0.009	0.000
211	A	297	HOH	0	-0.021	-0.026	49.455	0.000	0.000	0.000	0.000	0.000	0.000
212	A	298	HOH	0	-0.047	-0.049	56.725	0.000	0.000	0.000	0.000	0.000	0.000
213	A	301	HOH	0	0.014	0.008	15.805	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	302	HOH	0	-0.043	-0.027	38.090	0.000	0.000	0.000	0.000	0.000	0.000
215	A	304	HOH	0	-0.049	-0.026	53.366	0.000	0.000	0.000	0.000	0.000	0.000
216	A	307	HOH	0	0.028	0.019	31.812	0.002	0.002	0.000	0.000	0.000	0.000
217	A	309	HOH	0	0.001	0.010	48.194	0.000	0.000	0.000	0.000	0.000	0.000
218	A	316	HOH	0	-0.013	-0.009	20.922	0.003	0.003	0.000	0.000	0.000	0.000
219	A	317	HOH	0	-0.077	-0.085	28.398	0.001	0.001	0.000	0.000	0.000	0.000
220	A	318	HOH	0	0.013	0.011	19.036	0.005	0.005	0.000	0.000	0.000	0.000
221	A	320	HOH	0	0.019	0.009	49.698	0.000	0.000	0.000	0.000	0.000	0.000
222	A	322	HOH	0	-0.003	-0.034	22.813	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	323	HOH	0	-0.070	-0.047	58.411	0.000	0.000	0.000	0.000	0.000	0.000
224	A	326	HOH	0	0.025	0.009	40.131	0.000	0.000	0.000	0.000	0.000	0.000
225	A	334	HOH	0	-0.028	-0.014	10.497	0.032	0.032	0.000	0.000	0.000	0.000
226	A	336	HOH	0	-0.059	-0.042	25.701	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	339	HOH	0	0.018	0.015	58.525	0.000	0.000	0.000	0.000	0.000	0.000
228	A	341	HOH	0	-0.011	-0.012	9.655	0.054	0.054	0.000	0.000	0.000	0.000
229	A	342	HOH	0	0.040	0.054	4.167	0.616	0.673	0.000	-0.021	-0.036	0.000
230	A	343	HOH	0	0.022	0.021	6.514	0.196	0.196	0.000	0.000	0.000	0.000
231	A	345	HOH	0	-0.034	-0.047	46.962	0.000	0.000	0.000	0.000	0.000	0.000
232	A	346	HOH	0	-0.030	-0.032	53.809	0.000	0.000	0.000	0.000	0.000	0.000
233	A	347	HOH	0	-0.019	-0.032	27.777	0.001	0.001	0.000	0.000	0.000	0.000
234	A	348	HOH	0	-0.027	-0.022	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	357	HOH	0	-0.028	-0.039	35.528	0.000	0.000	0.000	0.000	0.000	0.000
236	A	358	HOH	0	0.011	0.020	35.369	0.000	0.000	0.000	0.000	0.000	0.000
237	A	359	HOH	0	-0.005	-0.043	33.470	-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:1:ACE)