FMO DATABASE

FMODB ID: PK2Z3

Calculation Name: 3A57-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A57

Chain ID: A

ChEMBL ID:

UniProt ID: P19250

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1903726.681563
FMO2-HF: Nuclear repulsion	1832646.584861
FMO2-HF: Total energy	-71080.096702
FMO2-MP2: Total energy	-71282.615825

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:11:ACE)

Summations of interaction energy for fragment #1(A:11: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.
1.54	3.024	-0.016	-0.753	-0.717	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	13	SER	0	-0.070	-0.026	3.827	0.185	1.568	-0.015	-0.750	-0.619	-0.001
4	A	14	ASP	-1	-0.713	-0.803	5.198	0.237	0.338	-0.001	-0.003	-0.098	0.000
5	A	15	GLU	-1	-0.935	-0.962	7.876	0.060	0.060	0.000	0.000	0.000	0.000
6	A	16	ILE	0	0.014	0.020	11.389	0.022	0.022	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.025	-0.005	14.335	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	18	PHE	0	0.016	0.007	17.542	0.003	0.003	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.023	-0.011	20.886	0.000	0.000	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.012	0.012	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.929	0.952	27.425	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.739	-0.822	29.874	0.010	0.010	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.022	-0.045	33.147	0.000	0.000	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.023	-0.021	35.485	0.000	0.000	0.000	0.000	0.000	0.000
15	A	25	PHE	0	0.020	0.028	36.385	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.022	0.009	38.916	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.078	-0.031	40.626	0.000	0.000	0.000	0.000	0.000	0.000
18	A	28	ASN	0	-0.056	-0.058	43.256	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.051	-0.012	44.877	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.016	0.018	41.206	0.000	0.000	0.000	0.000	0.000	0.000
21	A	31	VAL	0	-0.021	-0.005	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	32	ASN	0	-0.001	0.001	39.361	0.002	0.002	0.000	0.000	0.000	0.000
23	A	33	VAL	0	0.005	0.008	33.083	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.873	-0.919	34.181	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	35	VAL	0	-0.073	-0.046	27.771	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	36	SER	0	0.003	-0.008	30.846	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.774	-0.866	28.181	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	38	PHE	0	-0.024	-0.009	23.754	0.004	0.004	0.000	0.000	0.000	0.000
29	A	39	TRP	0	-0.013	0.003	20.434	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.048	0.016	16.609	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	41	ASN	0	0.043	0.040	15.026	0.016	0.016	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.787	0.908	12.811	0.414	0.414	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.004	0.028	13.692	0.028	0.028	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.016	0.001	16.740	0.012	0.012	0.000	0.000	0.000	0.000
35	A	45	LYS	1	0.885	0.946	13.093	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.952	0.967	19.070	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.970	0.992	22.199	0.029	0.029	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.045	0.046	24.419	0.006	0.006	0.000	0.000	0.000	0.000
39	A	49	TYR	0	-0.043	-0.034	26.783	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.996	0.998	30.490	0.016	0.016	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.740	-0.829	32.336	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.017	-0.011	31.129	0.002	0.002	0.000	0.000	0.000	0.000
43	A	53	TYR	0	0.060	0.069	33.521	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.035	0.028	33.857	0.003	0.003	0.000	0.000	0.000	0.000
45	A	55	GLN	0	-0.036	-0.036	27.068	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.058	-0.020	28.110	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.026	-0.021	22.061	0.002	0.002	0.000	0.000	0.000	0.000
48	A	58	PHE	0	-0.036	-0.011	20.921	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	59	THR	0	0.024	0.017	16.628	0.005	0.005	0.000	0.000	0.000	0.000
50	A	60	THR	0	-0.024	-0.002	15.778	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	61	SER	0	0.020	0.004	11.621	0.034	0.034	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.015	0.000	10.637	0.017	0.017	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.022	-0.015	8.327	0.009	0.009	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.815	0.927	5.350	0.711	0.711	0.000	0.000	0.000	0.000
55	A	65	TRP	0	-0.039	-0.037	9.090	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.034	-0.005	11.160	0.025	0.025	0.000	0.000	0.000	0.000
57	A	67	THR	0	0.005	-0.003	12.852	0.023	0.023	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.007	-0.018	16.063	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	69	TYR	0	-0.016	-0.015	18.286	0.002	0.002	0.000	0.000	0.000	0.000
60	A	70	MET	0	-0.014	-0.011	21.506	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.005	-0.004	24.391	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.004	-0.014	27.908	0.001	0.001	0.000	0.000	0.000	0.000
63	A	73	ASN	0	0.002	-0.001	30.462	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	ILE	0	0.013	-0.001	32.535	0.003	0.003	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.005	-0.004	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.889	-0.918	38.929	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.855	0.944	36.469	0.009	0.009	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.763	-0.854	32.076	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.036	-0.049	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.006	-0.004	24.772	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	MET	0	-0.042	0.010	22.484	0.003	0.003	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.006	-0.026	20.681	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.027	0.012	15.629	0.010	0.010	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.015	-0.009	14.023	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	85	SER	0	-0.032	-0.021	8.710	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	86	GLY	0	0.025	-0.020	10.098	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	87	TYR	0	0.021	0.043	5.435	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	88	LYS	1	0.954	0.994	10.882	0.134	0.134	0.000	0.000	0.000	0.000
79	A	89	HIS	0	-0.003	0.014	13.197	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	90	GLY	0	-0.012	-0.007	12.034	0.023	0.023	0.000	0.000	0.000	0.000
81	A	91	HIS	0	-0.027	-0.009	8.840	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	92	SER	0	-0.018	-0.008	5.432	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	93	ALA	0	0.039	0.027	7.580	0.137	0.137	0.000	0.000	0.000	0.000
84	A	94	VAL	0	0.014	0.008	10.007	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.007	0.018	12.300	0.020	0.020	0.000	0.000	0.000	0.000
86	A	96	VAL	0	0.033	-0.003	15.970	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.928	0.978	18.793	0.044	0.044	0.000	0.000	0.000	0.000
88	A	98	SER	0	0.025	-0.002	22.465	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.810	-0.902	25.319	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	100	GLN	0	-0.048	-0.025	28.896	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.016	-0.001	28.084	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	102	GLN	0	0.019	0.051	29.905	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.022	0.001	23.900	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	104	GLN	0	0.017	0.003	26.809	0.002	0.002	0.000	0.000	0.000	0.000
95	A	105	HIS	1	0.819	0.907	24.746	0.062	0.062	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.010	-0.035	23.626	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	107	TYR	0	0.029	0.019	15.165	0.009	0.009	0.000	0.000	0.000	0.000
98	A	108	ASP	-1	-0.866	-0.934	20.797	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.054	-0.015	23.103	0.008	0.008	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.042	0.021	19.335	0.007	0.007	0.000	0.000	0.000	0.000
101	A	111	ALA	0	0.003	-0.006	18.818	0.006	0.006	0.000	0.000	0.000	0.000
102	A	112	SER	0	-0.042	-0.018	20.174	0.011	0.011	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.024	0.013	23.287	0.008	0.008	0.000	0.000	0.000	0.000
104	A	114	VAL	0	0.031	0.021	18.134	0.009	0.009	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.010	0.026	20.997	0.013	0.013	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.828	-0.924	17.312	-0.197	-0.197	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.801	-0.858	18.471	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.956	-0.982	14.300	0.005	0.005	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.879	-0.925	16.792	0.033	0.033	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.069	-0.040	18.484	0.007	0.007	0.000	0.000	0.000	0.000
111	A	121	ILE	0	-0.076	0.017	14.455	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.083	0.035	16.657	0.005	0.005	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.019	-0.035	18.930	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.912	0.950	22.397	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	125	MET	0	-0.060	0.043	25.548	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	TYR	0	-0.030	-0.022	27.362	0.003	0.003	0.000	0.000	0.000	0.000
117	A	127	LEU	0	-0.017	-0.007	27.966	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.700	-0.820	31.677	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.892	-0.897	35.308	0.012	0.012	0.000	0.000	0.000	0.000
120	A	130	THR	0	0.021	0.026	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	131	PRO	0	-0.057	-0.026	41.365	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.850	-0.930	42.353	0.002	0.002	0.000	0.000	0.000	0.000
123	A	133	TYR	0	0.022	-0.002	36.012	0.001	0.001	0.000	0.000	0.000	0.000
124	A	134	PHE	0	-0.094	-0.028	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	135	VAL	0	0.038	0.014	30.696	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	ASN	0	-0.052	-0.031	29.045	0.001	0.001	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.064	0.024	23.322	0.000	0.000	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.859	-0.901	22.274	0.070	0.070	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.015	0.013	18.468	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	TYR	0	-0.024	-0.046	17.543	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.867	-0.924	11.340	0.237	0.237	0.000	0.000	0.000	0.000
132	A	142	SER	0	0.000	-0.008	13.683	0.002	0.002	0.000	0.000	0.000	0.000
133	A	143	GLY	0	-0.001	0.013	12.907	0.006	0.006	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.047	-0.046	7.485	0.055	0.055	0.000	0.000	0.000	0.000
135	A	145	GLY	0	-0.020	0.015	8.635	0.015	0.015	0.000	0.000	0.000	0.000
136	A	146	ASN	0	0.019	0.006	10.173	0.015	0.015	0.000	0.000	0.000	0.000
137	A	147	ILE	0	-0.002	-0.007	13.610	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.002	0.006	17.339	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.038	0.009	20.250	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	150	MET	0	0.011	0.018	23.672	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	161	CYS	0	-0.100	-0.012	26.882	0.005	0.005	0.000	0.000	0.000	0.000
142	A	152	ILE	0	0.057	0.027	29.892	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	153	SER	0	0.046	0.039	33.366	0.002	0.002	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.069	0.036	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.881	0.912	40.140	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.752	-0.819	42.650	0.016	0.016	0.000	0.000	0.000	0.000
147	A	157	SER	0	0.087	0.036	37.394	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	PHE	0	-0.017	0.019	37.389	0.003	0.003	0.000	0.000	0.000	0.000
149	A	159	PHE	0	0.038	-0.009	36.218	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.727	-0.823	34.630	0.031	0.031	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.874	0.931	30.982	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.003	0.016	30.134	0.003	0.003	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.016	0.015	24.566	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	GLN	-1	-0.906	-0.945	23.985	0.093	0.093	0.000	0.000	0.000	0.000
155	A	170	HOH	0	-0.043	-0.037	39.498	0.000	0.000	0.000	0.000	0.000	0.000
156	A	171	HOH	0	-0.007	-0.010	30.020	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	172	HOH	0	-0.013	0.009	21.118	0.002	0.002	0.000	0.000	0.000	0.000
158	A	175	HOH	0	-0.029	-0.048	13.000	0.007	0.007	0.000	0.000	0.000	0.000
159	A	176	HOH	0	-0.035	-0.021	22.511	0.000	0.000	0.000	0.000	0.000	0.000
160	A	177	HOH	0	-0.033	-0.046	36.274	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	HOH	0	-0.033	-0.018	22.523	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	HOH	0	-0.013	-0.023	36.055	0.001	0.001	0.000	0.000	0.000	0.000
163	A	187	HOH	0	-0.045	-0.026	21.300	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	HOH	0	0.030	0.021	20.906	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	190	HOH	0	-0.061	-0.069	22.608	0.001	0.001	0.000	0.000	0.000	0.000
166	A	192	HOH	0	0.009	0.003	32.857	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	193	HOH	0	0.038	0.050	37.497	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	HOH	0	-0.085	-0.065	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	197	HOH	0	-0.004	-0.006	33.751	0.001	0.001	0.000	0.000	0.000	0.000
170	A	201	HOH	0	-0.029	-0.024	32.763	0.000	0.000	0.000	0.000	0.000	0.000
171	A	202	HOH	0	-0.007	-0.002	40.607	0.000	0.000	0.000	0.000	0.000	0.000
172	A	203	HOH	0	0.015	0.002	19.816	0.001	0.001	0.000	0.000	0.000	0.000
173	A	205	HOH	0	-0.034	-0.019	31.351	0.001	0.001	0.000	0.000	0.000	0.000
174	A	206	HOH	0	-0.035	-0.025	17.193	0.004	0.004	0.000	0.000	0.000	0.000
175	A	207	HOH	0	-0.055	-0.045	39.157	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	HOH	0	0.018	0.016	32.201	0.000	0.000	0.000	0.000	0.000	0.000
177	A	216	HOH	0	0.035	0.022	12.190	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	218	HOH	0	-0.030	-0.017	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	219	HOH	0	-0.018	-0.026	45.137	0.000	0.000	0.000	0.000	0.000	0.000
180	A	220	HOH	0	-0.004	0.002	29.417	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	221	HOH	0	-0.030	-0.015	43.650	0.000	0.000	0.000	0.000	0.000	0.000
182	A	222	HOH	0	-0.023	-0.021	37.366	0.000	0.000	0.000	0.000	0.000	0.000
183	A	223	HOH	0	-0.030	-0.026	26.302	0.002	0.002	0.000	0.000	0.000	0.000
184	A	224	HOH	0	-0.033	-0.035	18.258	0.001	0.001	0.000	0.000	0.000	0.000
185	A	225	HOH	0	-0.062	-0.067	37.975	0.000	0.000	0.000	0.000	0.000	0.000
186	A	226	HOH	0	-0.007	-0.008	27.848	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	227	HOH	0	0.002	0.012	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	228	HOH	0	-0.039	-0.027	36.674	0.000	0.000	0.000	0.000	0.000	0.000
189	A	229	HOH	0	0.021	0.022	15.172	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	230	HOH	0	-0.018	-0.019	28.715	0.000	0.000	0.000	0.000	0.000	0.000
191	A	231	HOH	0	-0.013	-0.008	30.355	0.001	0.001	0.000	0.000	0.000	0.000
192	A	232	HOH	0	0.028	0.017	23.273	0.000	0.000	0.000	0.000	0.000	0.000
193	A	234	HOH	0	-0.061	-0.046	38.997	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	235	HOH	0	-0.046	-0.030	20.258	0.004	0.004	0.000	0.000	0.000	0.000
195	A	236	HOH	0	-0.041	-0.028	17.790	0.007	0.007	0.000	0.000	0.000	0.000
196	A	239	HOH	0	0.025	0.020	33.465	0.001	0.001	0.000	0.000	0.000	0.000
197	A	241	HOH	0	-0.048	-0.034	42.550	0.000	0.000	0.000	0.000	0.000	0.000
198	A	243	HOH	0	-0.036	-0.028	33.194	0.001	0.001	0.000	0.000	0.000	0.000
199	A	244	HOH	0	-0.047	-0.035	36.728	0.000	0.000	0.000	0.000	0.000	0.000
200	A	245	HOH	0	-0.032	-0.019	16.005	0.009	0.009	0.000	0.000	0.000	0.000
201	A	246	HOH	0	-0.011	0.015	22.686	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	248	HOH	0	-0.016	-0.023	23.045	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	249	HOH	0	-0.027	-0.043	40.509	0.001	0.001	0.000	0.000	0.000	0.000
204	A	250	HOH	0	0.026	0.022	11.513	0.015	0.015	0.000	0.000	0.000	0.000
205	A	251	HOH	0	-0.001	-0.013	36.952	0.000	0.000	0.000	0.000	0.000	0.000
206	A	252	HOH	0	0.035	0.022	29.942	0.001	0.001	0.000	0.000	0.000	0.000
207	A	253	HOH	0	-0.020	-0.020	25.959	0.003	0.003	0.000	0.000	0.000	0.000
208	A	254	HOH	0	-0.021	-0.013	25.702	0.003	0.003	0.000	0.000	0.000	0.000
209	A	255	HOH	0	-0.051	-0.027	45.003	0.000	0.000	0.000	0.000	0.000	0.000
210	A	256	HOH	0	0.019	0.009	42.546	0.001	0.001	0.000	0.000	0.000	0.000
211	A	258	HOH	0	-0.023	-0.020	17.891	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	259	HOH	0	-0.029	-0.025	14.749	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	260	HOH	0	-0.001	0.000	42.243	0.001	0.001	0.000	0.000	0.000	0.000
214	A	261	HOH	0	0.011	0.006	26.768	0.001	0.001	0.000	0.000	0.000	0.000
215	A	262	HOH	0	-0.021	-0.016	19.843	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	263	HOH	0	-0.057	-0.039	35.011	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	264	HOH	0	-0.023	-0.011	42.510	0.000	0.000	0.000	0.000	0.000	0.000
218	A	265	HOH	0	-0.042	-0.037	23.300	0.002	0.002	0.000	0.000	0.000	0.000
219	A	270	HOH	0	-0.012	-0.018	39.955	0.001	0.001	0.000	0.000	0.000	0.000
220	A	271	HOH	0	-0.035	-0.033	46.808	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	272	HOH	0	-0.053	-0.047	35.343	0.000	0.000	0.000	0.000	0.000	0.000
222	A	273	HOH	0	0.003	-0.001	6.911	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	275	HOH	0	-0.030	-0.022	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	276	HOH	0	-0.017	-0.027	34.523	0.001	0.001	0.000	0.000	0.000	0.000
225	A	278	HOH	0	0.003	0.002	41.410	0.000	0.000	0.000	0.000	0.000	0.000
226	A	282	HOH	0	-0.028	-0.015	38.638	0.001	0.001	0.000	0.000	0.000	0.000
227	A	283	HOH	0	-0.037	-0.037	21.972	0.000	0.000	0.000	0.000	0.000	0.000
228	A	284	HOH	0	-0.051	-0.034	43.302	0.000	0.000	0.000	0.000	0.000	0.000
229	A	285	HOH	0	-0.008	-0.007	18.148	0.008	0.008	0.000	0.000	0.000	0.000
230	A	287	HOH	0	-0.031	-0.015	28.726	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	288	HOH	0	-0.061	-0.062	20.931	0.001	0.001	0.000	0.000	0.000	0.000
232	A	289	HOH	0	0.029	0.018	22.164	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	290	HOH	0	0.034	0.016	8.475	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	291	HOH	0	-0.050	-0.063	29.505	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	292	HOH	0	0.019	0.015	13.671	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	293	HOH	0	-0.018	-0.008	16.347	0.003	0.003	0.000	0.000	0.000	0.000
237	A	296	HOH	0	0.043	0.025	36.247	0.001	0.001	0.000	0.000	0.000	0.000
238	A	297	HOH	0	-0.089	-0.061	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	299	HOH	0	-0.030	-0.026	9.269	0.030	0.030	0.000	0.000	0.000	0.000
240	A	300	HOH	0	-0.027	-0.018	41.911	0.000	0.000	0.000	0.000	0.000	0.000
241	A	301	HOH	0	-0.039	-0.030	29.398	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	302	HOH	0	0.004	-0.002	27.405	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	303	HOH	0	-0.019	-0.030	6.650	0.081	0.081	0.000	0.000	0.000	0.000
244	A	304	HOH	0	0.029	0.018	49.850	0.000	0.000	0.000	0.000	0.000	0.000
245	A	305	HOH	0	-0.029	-0.027	39.052	0.000	0.000	0.000	0.000	0.000	0.000
246	A	306	HOH	0	-0.017	-0.016	37.986	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	308	HOH	0	-0.046	-0.050	14.276	0.014	0.014	0.000	0.000	0.000	0.000
248	A	309	HOH	0	0.042	0.027	18.207	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	310	HOH	0	-0.020	-0.031	8.114	0.055	0.055	0.000	0.000	0.000	0.000
250	A	311	HOH	0	0.012	0.009	12.916	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	312	HOH	0	-0.008	-0.021	40.947	0.000	0.000	0.000	0.000	0.000	0.000
252	A	314	HOH	0	-0.041	-0.034	28.086	0.001	0.001	0.000	0.000	0.000	0.000
253	A	315	HOH	0	-0.016	-0.018	34.258	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	319	HOH	0	0.076	-0.002	24.453	0.000	0.000	0.000	0.000	0.000	0.000
255	A	326	HOH	0	0.013	0.018	34.500	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	333	HOH	0	-0.052	-0.038	14.169	0.006	0.006	0.000	0.000	0.000	0.000
257	A	334	HOH	0	0.007	0.011	42.180	0.001	0.001	0.000	0.000	0.000	0.000
258	A	339	HOH	0	0.005	-0.007	16.649	0.015	0.015	0.000	0.000	0.000	0.000
259	A	341	HOH	0	0.016	0.020	13.191	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	342	HOH	0	-0.017	-0.018	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	343	HOH	0	-0.054	-0.034	17.643	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	344	HOH	0	0.029	0.011	15.385	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	346	HOH	0	0.003	-0.003	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	347	HOH	0	-0.029	-0.023	37.888	0.000	0.000	0.000	0.000	0.000	0.000
265	A	350	HOH	0	-0.036	-0.026	24.928	0.000	0.000	0.000	0.000	0.000	0.000
266	A	351	HOH	0	0.000	-0.005	11.485	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	352	HOH	0	0.034	0.028	36.371	0.000	0.000	0.000	0.000	0.000	0.000
268	A	353	HOH	0	-0.034	-0.025	30.477	0.000	0.000	0.000	0.000	0.000	0.000
269	A	354	HOH	0	-0.004	0.005	19.221	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	356	HOH	0	0.036	0.041	27.631	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	357	HOH	0	-0.032	-0.017	28.106	0.001	0.001	0.000	0.000	0.000	0.000
272	A	359	HOH	0	-0.037	-0.024	25.298	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE)