FMO DATABASE

FMODB ID: P8NRY

Calculation Name: 4B9I-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B9I

Chain ID: A

ChEMBL ID:

UniProt ID: P53508

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	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1466213.01685
FMO2-HF: Nuclear repulsion	1406015.172502
FMO2-HF: Total energy	-60197.844348
FMO2-MP2: Total energy	-60373.114674

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:12:ACE)

Summations of interaction energy for fragment #1(A:12: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.
-0.257	0.971	0.004	-0.586	-0.645	-0.002

Interaction energy analysis for fragmet #1(A:12:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.014

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	14	PHE	0	0.002	0.009	3.814	0.800	1.804	-0.015	-0.481	-0.507	-0.002
4	A	15	ALA	0	0.032	0.019	6.900	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	16	PRO	0	0.004	0.018	10.369	0.116	0.116	0.000	0.000	0.000	0.000
6	A	17	GLU	-1	-0.857	-0.926	13.334	-0.206	-0.206	0.000	0.000	0.000	0.000
7	A	18	PRO	0	0.014	0.070	16.075	0.021	0.021	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.046	-0.024	18.506	0.045	0.045	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.031	0.018	21.966	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	21	GLN	0	-0.020	-0.004	23.732	0.008	0.008	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.093	0.053	28.200	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	23	SER	0	-0.030	-0.008	31.673	0.002	0.002	0.000	0.000	0.000	0.000
13	A	24	PHE	0	0.030	0.000	34.095	0.003	0.003	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.017	0.023	37.878	0.002	0.002	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.883	0.927	39.574	0.058	0.058	0.000	0.000	0.000	0.000
16	A	27	ASN	0	-0.020	-0.026	39.742	0.005	0.005	0.000	0.000	0.000	0.000
17	A	28	VAL	0	-0.004	0.023	36.843	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.072	0.035	39.170	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.869	0.955	41.416	0.056	0.056	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.810	-0.893	40.072	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	32	GLY	0	-0.028	-0.023	36.912	0.001	0.001	0.000	0.000	0.000	0.000
22	A	33	GLY	0	-0.005	0.004	36.669	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	34	LEU	0	-0.071	-0.030	30.727	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.032	0.012	32.630	0.005	0.005	0.000	0.000	0.000	0.000
25	A	36	PHE	0	0.014	0.004	26.221	0.003	0.003	0.000	0.000	0.000	0.000
26	A	37	SER	0	0.015	0.017	26.732	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.031	0.025	20.801	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	SER	0	-0.015	0.010	21.580	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.007	0.001	15.022	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	41	THR	0	0.029	0.024	13.452	0.035	0.035	0.000	0.000	0.000	0.000
31	A	42	VAL	0	-0.032	-0.005	12.086	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	43	PRO	0	0.005	0.014	8.077	0.045	0.045	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.862	-0.948	5.853	-0.363	-0.363	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.093	-0.057	3.341	0.134	0.358	0.019	-0.105	-0.138	0.000
35	A	46	VAL	0	-0.016	0.008	7.175	0.019	0.019	0.000	0.000	0.000	0.000
36	A	47	SER	0	0.017	0.016	9.943	0.131	0.131	0.000	0.000	0.000	0.000
37	A	48	GLN	0	0.066	0.042	13.345	0.096	0.096	0.000	0.000	0.000	0.000
38	A	49	VAL	0	0.005	0.007	13.995	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.021	-0.014	16.285	0.054	0.054	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.000	0.003	18.378	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.041	-0.024	19.323	0.009	0.009	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.010	0.018	23.555	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.030	-0.023	23.947	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	55	TYR	0	-0.012	0.043	27.050	0.010	0.010	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.874	-0.952	30.676	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.807	-0.907	24.401	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.868	-0.913	27.440	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	59	TYR	0	-0.067	-0.035	29.358	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.013	0.018	27.896	0.001	0.001	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.041	-0.020	28.819	0.001	0.001	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.049	0.011	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	63	ARG	1	0.843	0.894	30.910	0.071	0.071	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.022	0.003	31.011	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	VAL	0	0.014	0.007	33.880	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	ASN	0	0.018	0.021	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	67	THR	0	0.009	-0.009	34.895	0.003	0.003	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.032	-0.010	37.657	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.821	-0.908	40.872	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.798	-0.901	40.490	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	71	SER	0	-0.151	-0.066	41.320	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	72	GLN	0	-0.022	0.003	41.991	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	SER	0	0.028	0.002	38.046	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	ILE	0	-0.045	-0.016	36.179	0.003	0.003	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.005	0.004	35.215	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	76	TYR	0	-0.068	-0.058	28.340	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	GLN	0	0.054	0.048	30.412	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	78	ILE	0	0.020	-0.002	24.551	0.004	0.004	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.029	0.002	27.202	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	ASP	-1	-0.637	-0.838	24.026	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.884	-0.948	24.535	-0.151	-0.151	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.881	0.936	27.089	0.127	0.127	0.000	0.000	0.000	0.000
72	A	83	GLY	0	-0.058	-0.021	28.868	0.009	0.009	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.830	0.915	24.837	0.160	0.160	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.859	0.912	27.298	0.093	0.093	0.000	0.000	0.000	0.000
75	A	86	MET	0	-0.099	-0.003	22.911	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	87	LEU	0	0.032	0.012	23.769	0.013	0.013	0.000	0.000	0.000	0.000
77	A	88	LYS	1	0.924	0.990	19.324	0.181	0.181	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.843	-0.905	18.526	-0.230	-0.230	0.000	0.000	0.000	0.000
79	A	90	HIS	0	-0.072	-0.023	19.985	0.007	0.007	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.037	0.016	19.946	0.012	0.012	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.016	0.007	19.943	0.024	0.024	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.922	-0.960	17.638	-0.304	-0.304	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.054	-0.030	14.661	0.019	0.019	0.000	0.000	0.000	0.000
84	A	95	THR	0	0.007	0.003	15.025	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.039	0.018	10.598	0.009	0.009	0.000	0.000	0.000	0.000
86	A	97	ASN	0	-0.028	-0.032	11.927	0.065	0.065	0.000	0.000	0.000	0.000
87	A	98	GLN	0	-0.019	0.025	14.191	0.046	0.046	0.000	0.000	0.000	0.000
88	A	99	GLN	0	-0.041	-0.040	16.724	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	100	ILE	0	-0.024	-0.003	17.216	0.016	0.016	0.000	0.000	0.000	0.000
90	A	101	THR	0	0.021	-0.011	20.580	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	102	PHE	0	-0.009	0.000	19.088	0.005	0.005	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.891	0.931	24.464	0.125	0.125	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.034	0.038	28.037	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.035	-0.024	29.793	0.007	0.007	0.000	0.000	0.000	0.000
95	A	106	ASN	0	0.030	-0.002	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.006	0.015	35.314	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	THR	0	-0.008	0.010	37.278	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	SER	0	0.002	0.020	40.173	0.001	0.001	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.033	-0.002	43.526	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.913	-0.951	46.201	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.851	0.948	42.390	0.055	0.055	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.834	-0.912	44.249	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.049	-0.028	39.418	0.001	0.001	0.000	0.000	0.000	0.000
104	A	115	PRO	0	-0.014	0.008	43.336	0.001	0.001	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.071	0.045	41.894	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.002	0.010	40.286	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	ILE	0	-0.006	-0.004	34.492	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	119	TYR	0	-0.030	-0.038	34.810	0.002	0.002	0.000	0.000	0.000	0.000
109	A	120	ASN	0	0.059	0.010	29.385	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.719	-0.838	29.189	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.035	-0.003	23.693	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.031	-0.008	22.214	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	MET	0	-0.040	-0.013	18.030	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.014	-0.001	15.449	0.006	0.006	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.008	0.005	15.054	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.020	-0.012	10.710	0.015	0.015	0.000	0.000	0.000	0.000
117	A	128	TYR	0	0.008	0.005	11.613	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.012	0.009	5.565	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	130	ASN	0	-0.060	-0.054	7.344	0.116	0.116	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.849	-0.891	7.161	-0.262	-0.262	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.042	-0.017	8.525	0.006	0.006	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.857	0.919	10.350	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	134	GLN	0	0.014	0.013	12.259	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	135	GLY	0	0.104	0.061	11.110	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	136	ASN	0	-0.078	-0.067	9.067	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	137	TRP	0	0.038	0.019	11.119	-0.154	-0.154	0.000	0.000	0.000	0.000
127	A	138	GLN	0	-0.068	-0.017	8.044	0.041	0.041	0.000	0.000	0.000	0.000
128	A	139	TYR	0	-0.036	-0.052	11.470	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	140	LYS	1	0.881	0.948	13.733	0.250	0.250	0.000	0.000	0.000	0.000
130	A	141	SER	0	0.020	0.012	15.585	0.006	0.006	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.034	-0.019	18.892	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.805	-0.878	21.222	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.002	-0.007	24.680	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.016	-0.014	27.212	0.013	0.013	0.000	0.000	0.000	0.000
135	A	146	VAL	0	-0.005	0.001	29.656	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	147	ASN	0	-0.080	-0.024	32.246	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.008	0.008	34.192	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	149	GLU	-2	-1.683	-1.835	37.610	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	2003	HOH	0	-0.018	-0.011	8.856	0.077	0.077	0.000	0.000	0.000	0.000
140	A	2004	HOH	0	0.025	0.015	9.213	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	2005	HOH	0	-0.049	-0.037	13.216	0.017	0.017	0.000	0.000	0.000	0.000
142	A	2006	HOH	0	0.004	0.004	13.576	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	2007	HOH	0	-0.086	-0.109	17.508	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	2010	HOH	0	0.022	0.016	21.511	0.007	0.007	0.000	0.000	0.000	0.000
145	A	2012	HOH	0	0.017	0.008	23.613	0.001	0.001	0.000	0.000	0.000	0.000
146	A	2013	HOH	0	-0.033	-0.020	25.851	0.002	0.002	0.000	0.000	0.000	0.000
147	A	2014	HOH	0	-0.010	-0.002	30.299	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	2017	HOH	0	-0.034	-0.019	32.458	0.000	0.000	0.000	0.000	0.000	0.000
149	A	2018	HOH	0	0.001	-0.003	33.547	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2019	HOH	0	-0.041	-0.034	36.194	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	2020	HOH	0	-0.020	-0.026	36.630	0.001	0.001	0.000	0.000	0.000	0.000
152	A	2026	HOH	0	-0.047	-0.023	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	2027	HOH	0	0.069	0.081	42.432	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	2028	HOH	0	-0.033	-0.019	42.467	0.001	0.001	0.000	0.000	0.000	0.000
155	A	2029	HOH	0	-0.038	-0.025	40.600	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	2030	HOH	0	-0.016	-0.030	43.240	0.001	0.001	0.000	0.000	0.000	0.000
157	A	2031	HOH	0	-0.023	-0.010	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	2033	HOH	0	-0.041	-0.041	28.741	0.002	0.002	0.000	0.000	0.000	0.000
159	A	2035	HOH	0	0.017	0.005	17.989	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	2043	HOH	0	0.011	0.009	8.229	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	2048	HOH	0	-0.024	-0.017	15.289	0.003	0.003	0.000	0.000	0.000	0.000
162	A	2050	HOH	0	-0.006	-0.011	20.573	0.008	0.008	0.000	0.000	0.000	0.000
163	A	2051	HOH	0	0.012	0.001	21.950	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	2053	HOH	0	-0.019	-0.022	25.828	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	2054	HOH	0	-0.022	-0.017	27.373	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	2055	HOH	0	0.020	0.016	29.667	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2056	HOH	0	-0.037	-0.021	31.317	0.003	0.003	0.000	0.000	0.000	0.000
168	A	2057	HOH	0	-0.028	-0.035	37.836	0.002	0.002	0.000	0.000	0.000	0.000
169	A	2058	HOH	0	-0.011	-0.001	30.686	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	2059	HOH	0	-0.019	-0.038	25.631	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	2060	HOH	0	-0.010	0.002	25.559	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	2061	HOH	0	0.005	0.008	37.461	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	2062	HOH	0	-0.035	-0.026	27.034	0.000	0.000	0.000	0.000	0.000	0.000
174	A	2063	HOH	0	0.011	0.039	31.598	0.002	0.002	0.000	0.000	0.000	0.000
175	A	2064	HOH	0	0.032	0.029	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	2065	HOH	0	-0.001	0.003	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	2067	HOH	0	-0.037	-0.022	38.712	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2068	HOH	0	0.009	0.002	40.150	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	2069	HOH	0	-0.017	-0.014	43.153	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	2071	HOH	0	-0.037	-0.017	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	2073	HOH	0	-0.047	-0.030	46.329	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2074	HOH	0	-0.024	-0.014	45.013	0.001	0.001	0.000	0.000	0.000	0.000
183	A	2078	HOH	0	-0.018	-0.021	46.560	0.000	0.000	0.000	0.000	0.000	0.000
184	A	2079	HOH	0	0.022	0.018	40.789	0.001	0.001	0.000	0.000	0.000	0.000
185	A	2080	HOH	0	-0.010	0.001	32.677	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	2081	HOH	0	-0.003	-0.010	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	2083	HOH	0	0.018	0.009	26.072	0.005	0.005	0.000	0.000	0.000	0.000
188	A	2084	HOH	0	0.013	0.012	23.471	0.007	0.007	0.000	0.000	0.000	0.000
189	A	2085	HOH	0	-0.009	0.060	24.793	0.003	0.003	0.000	0.000	0.000	0.000
190	A	2086	HOH	0	-0.071	-0.092	26.080	0.001	0.001	0.000	0.000	0.000	0.000
191	A	2087	HOH	0	-0.089	-0.076	23.415	0.006	0.006	0.000	0.000	0.000	0.000
192	A	2088	HOH	0	0.002	0.003	23.389	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	2089	HOH	0	-0.013	-0.010	23.922	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	2090	HOH	0	-0.045	-0.034	29.740	0.001	0.001	0.000	0.000	0.000	0.000
195	A	2091	HOH	0	0.030	0.022	29.595	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	2092	HOH	0	-0.004	-0.012	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	2094	HOH	0	-0.043	-0.041	24.349	0.004	0.004	0.000	0.000	0.000	0.000
198	A	2095	HOH	0	0.031	0.030	34.449	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	2097	HOH	0	0.010	0.009	18.039	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2098	HOH	0	-0.014	-0.016	17.316	0.007	0.007	0.000	0.000	0.000	0.000
201	A	2099	HOH	0	-0.020	-0.019	19.279	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	2100	HOH	0	-0.010	-0.008	22.523	0.008	0.008	0.000	0.000	0.000	0.000
203	A	2101	HOH	0	0.063	0.053	22.034	0.000	0.000	0.000	0.000	0.000	0.000
204	A	2102	HOH	0	-0.038	-0.037	14.902	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	2103	HOH	0	-0.023	-0.014	16.237	0.015	0.015	0.000	0.000	0.000	0.000
206	A	2107	HOH	0	-0.014	-0.013	22.814	0.001	0.001	0.000	0.000	0.000	0.000
207	A	2109	HOH	0	-0.073	-0.091	40.893	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	2110	HOH	0	-0.026	-0.034	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2111	HOH	0	-0.028	-0.017	44.714	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2113	HOH	0	-0.039	-0.030	42.502	0.000	0.000	0.000	0.000	0.000	0.000
211	A	2115	HOH	0	0.004	0.006	39.319	0.001	0.001	0.000	0.000	0.000	0.000
212	A	2116	HOH	0	-0.075	-0.072	32.299	0.002	0.002	0.000	0.000	0.000	0.000
213	A	2117	HOH	0	-0.033	-0.017	29.217	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	2120	HOH	0	-0.035	-0.023	29.715	0.003	0.003	0.000	0.000	0.000	0.000
215	A	2122	HOH	0	0.030	0.005	14.355	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2123	HOH	0	0.030	0.023	14.874	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	2125	HOH	0	-0.040	-0.023	11.370	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	2127	HOH	0	0.058	0.030	15.846	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	2132	HOH	0	0.028	0.020	21.465	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	2133	HOH	0	0.034	0.033	25.953	0.005	0.005	0.000	0.000	0.000	0.000
221	A	2134	HOH	0	-0.035	-0.027	23.119	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2135	HOH	0	-0.058	-0.047	23.460	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	2136	HOH	0	-0.012	-0.008	28.912	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	2137	HOH	0	-0.011	-0.019	26.300	0.004	0.004	0.000	0.000	0.000	0.000
225	A	2139	HOH	0	0.021	0.002	33.135	-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:12:ACE)