FMO DATABASE

FMODB ID: P4L5N

Calculation Name: 3Q64-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q64

Chain ID: A

ChEMBL ID:

UniProt ID: Q98FH6

Base Structure: X-ray

Registration Date: 2018-09-07

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	307
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1942684.59405
FMO2-HF: Nuclear repulsion	1870957.034191
FMO2-HF: Total energy	-71727.559859
FMO2-MP2: Total energy	-71934.835336

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
15.364	-10.243	35.856	-7.578	-2.67	-0.012

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.043

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	4	ARG	1	0.845	0.930	3.846	0.910	1.877	-0.013	-0.477	-0.477	-0.001
4	A	5	SER	0	0.016	0.012	7.273	0.121	0.121	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.009	0.006	10.362	0.081	0.081	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.015	0.014	13.556	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.019	0.002	16.168	0.041	0.041	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.066	-0.054	19.627	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.009	0.002	22.475	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.025	0.004	24.123	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.001	-0.005	27.936	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.024	0.011	29.411	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.841	-0.915	33.187	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.813	0.880	33.786	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.037	0.020	38.977	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.002	0.010	37.667	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.035	0.027	44.130	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.034	0.033	45.835	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.036	0.047	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.045	0.014	44.947	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.006	0.013	44.738	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.986	1.000	45.910	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.055	0.033	40.517	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.012	-0.003	40.480	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.010	-0.003	41.183	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.001	-0.003	40.391	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.025	0.020	35.406	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.033	0.023	37.044	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.022	0.013	39.473	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.011	0.001	38.263	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.846	-0.916	38.847	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.049	-0.024	40.981	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.796	0.870	32.306	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.816	0.903	35.998	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.830	0.898	36.811	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.028	-0.009	33.864	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.006	0.023	28.343	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.008	-0.019	31.246	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.762	-0.882	26.724	0.030	0.030	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.024	-0.019	29.838	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.882	-0.934	28.616	0.024	0.024	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.106	-0.039	26.620	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.048	0.055	29.676	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.020	-0.011	27.722	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.077	0.050	31.611	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.002	0.008	34.373	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.865	0.924	25.105	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.012	0.031	30.991	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.809	-0.874	32.071	0.024	0.024	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.035	-0.006	32.579	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.820	-0.876	34.504	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.024	0.008	35.729	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.906	0.951	36.066	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.044	0.026	35.408	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.023	-0.004	33.186	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.020	0.003	33.133	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.915	0.955	28.158	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.697	-0.793	29.840	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.021	0.012	26.495	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.082	0.072	27.102	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.021	-0.003	25.536	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.063	0.032	24.945	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.016	-0.007	22.913	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.029	0.024	20.976	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.962	0.983	24.209	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.922	-0.950	23.871	0.080	0.080	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.032	0.028	21.929	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.001	-0.021	16.539	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.020	0.010	19.629	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	HIS	1	0.847	0.927	18.677	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.010	0.005	20.675	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.029	-0.041	21.474	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.008	-0.001	23.236	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.004	0.011	24.645	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.004	-0.018	27.123	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.023	-0.026	29.394	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.039	-0.030	28.452	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.768	-0.876	33.055	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.003	0.020	35.834	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.005	0.019	38.924	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.032	0.006	42.146	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.770	-0.881	43.763	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.029	-0.001	42.788	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.901	0.952	37.232	0.021	0.021	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.006	0.015	34.221	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.015	0.017	31.405	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.043	0.028	28.388	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.018	0.014	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.039	-0.047	22.628	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.796	-0.861	19.114	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.022	0.016	18.603	0.010	0.010	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.014	-0.004	16.402	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.004	0.006	15.073	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.042	0.015	15.139	0.032	0.032	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.878	-0.919	14.561	0.229	0.229	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.040	-0.007	10.134	0.032	0.032	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.910	0.946	12.973	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.045	0.028	12.490	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.015	0.015	14.183	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.030	-0.020	16.595	0.024	0.024	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.015	0.009	19.449	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.022	-0.003	22.652	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.004	0.007	26.184	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.004	-0.013	28.758	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.009	-0.003	32.429	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.005	-0.010	35.164	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.030	-0.007	38.529	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.019	0.011	40.055	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.046	0.030	44.521	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.858	-0.915	46.255	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.007	0.013	48.293	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.893	-0.936	51.682	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.034	0.025	48.206	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.043	-0.050	42.462	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.849	0.914	41.089	0.024	0.024	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.018	-0.007	35.477	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.017	0.005	35.394	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.015	-0.002	29.451	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.004	-0.003	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.710	-0.822	25.085	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.000	0.007	25.058	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.049	0.024	21.284	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.005	-0.004	17.314	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.002	-0.015	15.166	0.020	0.020	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.007	-0.015	11.374	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.787	-0.879	6.713	-0.384	-0.384	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.005	0.011	7.942	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	HIS	0	-0.045	-0.020	7.353	0.030	0.030	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.734	-0.863	11.482	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.039	-0.006	14.880	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.041	0.016	17.401	0.017	0.017	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.007	0.002	20.721	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.033	0.000	19.627	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.849	0.916	18.755	0.044	0.044	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.760	-0.824	22.473	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	137	HIS	0	0.015	0.014	25.013	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.039	0.017	24.998	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.031	-0.002	26.161	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.038	0.025	28.137	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.012	0.007	29.050	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.035	-0.018	27.362	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.006	-0.007	31.502	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.762	-0.835	33.982	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.065	-0.019	32.211	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.010	0.008	35.823	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.739	-0.847	37.687	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.042	0.037	39.372	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.011	-0.009	39.752	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.011	-0.001	41.495	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.780	-0.840	43.801	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.906	0.964	42.914	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.005	-0.005	44.290	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.038	-0.003	47.049	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.041	-0.004	49.627	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.891	-0.891	47.666	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.028	-0.023	51.985	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	NME	0	-0.016	-0.002	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	201	HOH	0	-0.016	-0.011	28.759	0.002	0.002	0.000	0.000	0.000	0.000
159	A	202	HOH	0	0.021	0.018	23.892	0.004	0.004	0.000	0.000	0.000	0.000
160	A	203	HOH	0	-0.013	0.006	19.721	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	204	HOH	0	0.014	0.023	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	205	HOH	0	-0.016	-0.018	34.334	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	207	HOH	0	0.028	0.019	18.673	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	210	HOH	0	-0.025	-0.037	22.451	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	211	HOH	0	-0.031	-0.027	21.067	0.002	0.002	0.000	0.000	0.000	0.000
166	A	212	HOH	0	-0.075	-0.057	52.254	0.000	0.000	0.000	0.000	0.000	0.000
167	A	213	HOH	0	-0.005	-0.008	12.148	0.021	0.021	0.000	0.000	0.000	0.000
168	A	214	HOH	0	-0.056	-0.040	49.594	0.000	0.000	0.000	0.000	0.000	0.000
169	A	215	HOH	0	0.010	0.007	34.078	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	216	HOH	0	-0.046	-0.029	39.638	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	218	HOH	0	-0.016	-0.018	45.991	0.000	0.000	0.000	0.000	0.000	0.000
172	A	219	HOH	0	-0.008	-0.020	43.217	0.000	0.000	0.000	0.000	0.000	0.000
173	A	220	HOH	0	-0.051	-0.040	37.437	0.000	0.000	0.000	0.000	0.000	0.000
174	A	221	HOH	0	-0.061	-0.053	7.886	0.070	0.070	0.000	0.000	0.000	0.000
175	A	222	HOH	0	-0.047	-0.036	32.905	0.000	0.000	0.000	0.000	0.000	0.000
176	A	223	HOH	0	0.015	0.027	30.526	0.000	0.000	0.000	0.000	0.000	0.000
177	A	224	HOH	0	0.011	0.007	11.143	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	225	HOH	0	-0.008	0.003	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	226	HOH	0	-0.044	-0.041	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	227	HOH	0	-0.006	-0.013	44.905	0.000	0.000	0.000	0.000	0.000	0.000
181	A	228	HOH	0	-0.017	-0.013	29.511	0.000	0.000	0.000	0.000	0.000	0.000
182	A	229	HOH	0	-0.072	-0.051	46.123	0.000	0.000	0.000	0.000	0.000	0.000
183	A	230	HOH	0	0.020	0.016	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	231	HOH	0	0.032	0.019	24.802	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	232	HOH	0	0.053	0.031	19.893	0.006	0.006	0.000	0.000	0.000	0.000
186	A	233	HOH	0	-0.006	-0.013	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	234	HOH	0	0.017	0.012	21.005	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	235	HOH	0	-0.054	-0.037	39.875	0.000	0.000	0.000	0.000	0.000	0.000
189	A	236	HOH	0	-0.044	-0.036	13.694	0.001	0.001	0.000	0.000	0.000	0.000
190	A	237	HOH	0	0.006	-0.001	35.725	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	238	HOH	0	-0.028	-0.018	12.519	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	239	HOH	0	-0.019	-0.019	19.876	0.000	0.000	0.000	0.000	0.000	0.000
193	A	240	HOH	0	0.007	-0.009	45.162	0.001	0.001	0.000	0.000	0.000	0.000
194	A	241	HOH	0	0.025	0.016	35.087	0.001	0.001	0.000	0.000	0.000	0.000
195	A	242	HOH	0	0.023	0.016	42.822	0.000	0.000	0.000	0.000	0.000	0.000
196	A	243	HOH	0	-0.041	-0.031	24.431	0.003	0.003	0.000	0.000	0.000	0.000
197	A	244	HOH	0	0.001	-0.006	29.111	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	245	HOH	0	-0.010	-0.015	38.593	0.000	0.000	0.000	0.000	0.000	0.000
199	A	246	HOH	0	0.020	0.020	40.270	0.000	0.000	0.000	0.000	0.000	0.000
200	A	247	HOH	0	-0.035	-0.027	43.830	0.001	0.001	0.000	0.000	0.000	0.000
201	A	248	HOH	0	-0.030	-0.017	14.387	0.001	0.001	0.000	0.000	0.000	0.000
202	A	249	HOH	0	-0.024	-0.023	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	250	HOH	0	-0.015	-0.013	24.391	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	251	HOH	0	-0.026	-0.016	29.273	0.002	0.002	0.000	0.000	0.000	0.000
205	A	252	HOH	0	0.017	0.017	6.409	0.215	0.215	0.000	0.000	0.000	0.000
206	A	253	HOH	0	0.017	0.013	10.630	0.036	0.036	0.000	0.000	0.000	0.000
207	A	254	HOH	0	0.032	0.026	52.518	0.000	0.000	0.000	0.000	0.000	0.000
208	A	255	HOH	0	-0.023	-0.015	38.297	0.000	0.000	0.000	0.000	0.000	0.000
209	A	256	HOH	0	0.027	0.016	40.898	0.000	0.000	0.000	0.000	0.000	0.000
210	A	257	HOH	0	-0.053	-0.036	55.991	0.000	0.000	0.000	0.000	0.000	0.000
211	A	258	HOH	0	-0.020	-0.015	5.101	0.109	0.109	0.000	0.000	0.000	0.000
212	A	261	HOH	0	-0.032	-0.020	32.987	0.000	0.000	0.000	0.000	0.000	0.000
213	A	262	HOH	0	-0.021	-0.025	17.539	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	263	HOH	0	-0.034	-0.020	29.588	0.001	0.001	0.000	0.000	0.000	0.000
215	A	265	HOH	0	-0.026	-0.015	50.323	0.000	0.000	0.000	0.000	0.000	0.000
216	A	266	HOH	0	-0.027	-0.025	24.019	0.000	0.000	0.000	0.000	0.000	0.000
217	A	267	HOH	0	0.023	0.029	24.722	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	268	HOH	0	-0.067	-0.054	48.797	0.000	0.000	0.000	0.000	0.000	0.000
219	A	270	HOH	0	-0.007	0.001	41.045	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	271	HOH	0	0.011	0.003	30.440	0.002	0.002	0.000	0.000	0.000	0.000
221	A	273	HOH	0	-0.034	-0.025	50.859	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	HOH	0	-0.042	-0.027	17.286	0.004	0.004	0.000	0.000	0.000	0.000
223	A	276	HOH	0	0.013	-0.005	10.884	0.047	0.047	0.000	0.000	0.000	0.000
224	A	277	HOH	0	-0.038	-0.027	35.674	0.000	0.000	0.000	0.000	0.000	0.000
225	A	278	HOH	0	-0.071	-0.063	43.048	0.000	0.000	0.000	0.000	0.000	0.000
226	A	279	HOH	0	0.017	0.007	51.794	0.000	0.000	0.000	0.000	0.000	0.000
227	A	281	HOH	0	-0.020	-0.022	42.377	0.000	0.000	0.000	0.000	0.000	0.000
228	A	282	HOH	0	-0.021	-0.026	29.374	0.002	0.002	0.000	0.000	0.000	0.000
229	A	283	HOH	0	-0.004	-0.010	37.549	0.000	0.000	0.000	0.000	0.000	0.000
230	A	284	HOH	0	-0.018	-0.021	41.196	0.001	0.001	0.000	0.000	0.000	0.000
231	A	285	HOH	0	-0.040	-0.025	32.048	0.001	0.001	0.000	0.000	0.000	0.000
232	A	286	HOH	0	0.007	0.001	14.750	0.007	0.007	0.000	0.000	0.000	0.000
233	A	288	HOH	0	-0.034	-0.028	28.788	0.001	0.001	0.000	0.000	0.000	0.000
234	A	289	HOH	0	-0.066	-0.044	48.497	0.000	0.000	0.000	0.000	0.000	0.000
235	A	290	HOH	0	0.002	0.015	19.572	0.003	0.003	0.000	0.000	0.000	0.000
236	A	291	HOH	0	-0.027	-0.014	16.096	0.006	0.006	0.000	0.000	0.000	0.000
237	A	292	HOH	0	0.030	0.028	51.889	0.000	0.000	0.000	0.000	0.000	0.000
238	A	293	HOH	0	0.025	0.010	17.742	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	294	HOH	0	-0.038	-0.025	48.329	0.000	0.000	0.000	0.000	0.000	0.000
240	A	295	HOH	0	-0.099	-0.073	43.492	0.000	0.000	0.000	0.000	0.000	0.000
241	A	297	HOH	0	-0.028	-0.022	47.970	0.000	0.000	0.000	0.000	0.000	0.000
242	A	299	HOH	0	-0.014	-0.021	33.573	0.001	0.001	0.000	0.000	0.000	0.000
243	A	300	HOH	0	0.036	0.017	5.873	0.000	0.000	0.000	0.000	0.000	0.000
244	A	301	HOH	0	-0.009	0.010	44.286	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	303	HOH	0	-0.019	-0.017	37.190	0.000	0.000	0.000	0.000	0.000	0.000
246	A	304	HOH	0	0.025	0.022	50.376	0.000	0.000	0.000	0.000	0.000	0.000
247	A	306	HOH	0	0.031	0.021	19.883	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	307	HOH	0	-0.080	-0.060	33.963	0.001	0.001	0.000	0.000	0.000	0.000
249	A	309	HOH	0	-0.025	-0.017	44.795	0.000	0.000	0.000	0.000	0.000	0.000
250	A	310	HOH	0	0.003	0.000	42.619	0.001	0.001	0.000	0.000	0.000	0.000
251	A	311	HOH	0	-0.038	-0.026	38.578	0.001	0.001	0.000	0.000	0.000	0.000
252	A	312	HOH	0	-0.036	-0.028	44.086	0.000	0.000	0.000	0.000	0.000	0.000
253	A	313	HOH	0	0.011	-0.011	31.104	0.001	0.001	0.000	0.000	0.000	0.000
254	A	314	HOH	0	-0.036	-0.024	40.702	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	HOH	0	-0.018	-0.034	28.259	0.001	0.001	0.000	0.000	0.000	0.000
256	A	317	HOH	0	-0.014	-0.015	33.646	0.001	0.001	0.000	0.000	0.000	0.000
257	A	319	HOH	0	-0.027	-0.035	47.769	0.000	0.000	0.000	0.000	0.000	0.000
258	A	321	HOH	0	0.004	0.011	24.202	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	322	HOH	0	-0.023	-0.030	46.210	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	328	HOH	0	-0.034	-0.027	40.273	0.000	0.000	0.000	0.000	0.000	0.000
261	A	330	HOH	0	-0.044	-0.037	28.111	0.002	0.002	0.000	0.000	0.000	0.000
262	A	331	HOH	0	-0.021	-0.028	47.434	0.000	0.000	0.000	0.000	0.000	0.000
263	A	332	HOH	0	0.004	0.004	35.449	0.001	0.001	0.000	0.000	0.000	0.000
264	A	333	HOH	0	-0.035	-0.028	44.734	0.000	0.000	0.000	0.000	0.000	0.000
265	A	335	HOH	0	-0.037	-0.025	20.266	0.000	0.000	0.000	0.000	0.000	0.000
266	A	336	HOH	0	0.036	0.023	26.815	0.002	0.002	0.000	0.000	0.000	0.000
267	A	343	HOH	0	-0.024	-0.019	25.496	0.002	0.002	0.000	0.000	0.000	0.000
268	A	344	HOH	0	-0.048	-0.042	33.253	0.001	0.001	0.000	0.000	0.000	0.000
269	A	345	HOH	0	0.001	0.012	46.151	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	348	HOH	0	-0.028	-0.033	22.211	0.001	0.001	0.000	0.000	0.000	0.000
271	A	349	HOH	0	0.030	0.021	43.957	0.000	0.000	0.000	0.000	0.000	0.000
272	A	351	HOH	0	0.021	0.005	40.388	0.000	0.000	0.000	0.000	0.000	0.000
273	A	352	HOH	0	-0.018	-0.015	27.427	0.001	0.001	0.000	0.000	0.000	0.000
274	A	354	HOH	0	-0.017	-0.017	48.476	0.000	0.000	0.000	0.000	0.000	0.000
275	A	357	HOH	0	-0.037	-0.038	29.231	0.000	0.000	0.000	0.000	0.000	0.000
276	A	358	HOH	0	-0.032	-0.016	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	363	HOH	0	0.033	0.022	5.539	0.040	0.040	0.000	0.000	0.000	0.000
278	A	366	HOH	0	-0.004	0.003	24.339	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	367	HOH	0	0.006	0.008	27.844	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	370	HOH	0	-0.059	-0.051	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	373	HOH	0	-0.036	-0.022	40.921	0.000	0.000	0.000	0.000	0.000	0.000
282	A	376	HOH	0	0.037	0.028	22.871	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	379	HOH	0	-0.002	0.002	31.886	0.001	0.001	0.000	0.000	0.000	0.000
284	A	380	HOH	0	-0.052	-0.034	48.863	0.000	0.000	0.000	0.000	0.000	0.000
285	A	381	HOH	0	-0.003	-0.014	31.006	0.000	0.000	0.000	0.000	0.000	0.000
286	A	382	HOH	0	0.031	0.022	39.591	0.001	0.001	0.000	0.000	0.000	0.000
287	A	386	HOH	0	-0.025	-0.029	25.519	0.002	0.002	0.000	0.000	0.000	0.000
288	A	387	HOH	0	-0.028	-0.026	37.388	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	389	HOH	0	-0.073	-0.079	30.272	0.001	0.001	0.000	0.000	0.000	0.000
290	A	392	HOH	0	0.018	0.007	22.238	0.004	0.004	0.000	0.000	0.000	0.000
291	A	398	HOH	0	-0.037	-0.024	26.654	0.002	0.002	0.000	0.000	0.000	0.000
292	A	400	HOH	0	-0.047	-0.048	18.916	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	401	HOH	0	-0.038	-0.020	26.535	0.001	0.001	0.000	0.000	0.000	0.000
294	A	403	HOH	0	-0.029	-0.018	15.433	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	404	HOH	0	-0.054	-0.041	21.134	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	405	HOH	0	0.030	0.022	47.327	0.000	0.000	0.000	0.000	0.000	0.000
297	A	407	HOH	0	-0.039	-0.035	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	411	HOH	0	-0.041	-0.020	41.506	0.000	0.000	0.000	0.000	0.000	0.000
299	A	420	HOH	0	-0.019	-0.025	26.672	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	423	HOH	0	-0.011	-0.015	22.606	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	429	HOH	0	0.007	0.008	30.498	0.001	0.001	0.000	0.000	0.000	0.000
302	A	435	HOH	0	-0.041	-0.005	1.661	10.761	-11.985	29.755	-5.831	-1.178	0.001
303	A	438	HOH	0	0.015	0.020	2.433	3.178	-0.650	6.114	-1.270	-1.015	-0.012
304	A	447	HOH	0	-0.028	-0.017	41.115	0.000	0.000	0.000	0.000	0.000	0.000
305	A	456	HOH	0	-0.054	-0.034	14.690	0.001	0.001	0.000	0.000	0.000	0.000
306	A	457	HOH	0	-0.023	-0.019	48.895	0.000	0.000	0.000	0.000	0.000	0.000
307	A	464	HOH	0	-0.044	-0.035	23.262	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)