FMO DATABASE

FMODB ID: XVQL1

Calculation Name: 3KYJ-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KYJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KLS0

Base Structure: X-ray

Registration Date: 2018-06-07

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	217
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1262831.807043
FMO2-HF: Nuclear repulsion	1206665.792831
FMO2-HF: Total energy	-56166.014212
FMO2-MP2: Total energy	-56323.430572

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:7:ACE)

Summations of interaction energy for fragment #1(A:7: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.
1.414	0.144	5.02	-1.955	-1.793	-0.012

Interaction energy analysis for fragmet #1(A:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.018

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	9	ASP	-1	-0.826	-0.901	3.855	0.240	1.247	-0.007	-0.399	-0.601	0.000
4	A	10	GLU	-1	-0.829	-0.881	4.280	0.382	0.532	-0.001	-0.009	-0.139	0.000
5	A	11	ILE	0	0.036	0.021	5.553	0.164	0.164	0.000	0.000	0.000	0.000
6	A	12	TRP	0	0.054	0.032	7.463	0.299	0.299	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.016	0.004	8.849	0.147	0.147	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.013	0.010	9.971	0.062	0.062	0.000	0.000	0.000	0.000
9	A	15	TYR	0	-0.034	-0.030	11.495	0.055	0.055	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.033	0.012	13.430	0.050	0.050	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.880	-0.923	14.657	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.692	-0.835	15.615	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.027	0.009	17.090	0.017	0.017	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.026	-0.012	19.019	0.016	0.016	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.016	0.019	20.397	0.021	0.021	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.014	0.015	21.512	0.011	0.011	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.008	-0.011	23.034	0.010	0.010	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.768	-0.848	24.791	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	25	ALA	0	-0.035	-0.012	26.237	0.008	0.008	0.000	0.000	0.000	0.000
20	A	26	MET	0	-0.054	-0.024	27.464	0.002	0.002	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.898	-0.958	29.100	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.008	0.005	30.644	0.006	0.006	0.000	0.000	0.000	0.000
23	A	29	SER	0	0.020	0.001	31.909	0.006	0.006	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.055	-0.017	32.452	0.004	0.004	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.019	0.014	34.264	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.001	0.012	36.620	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.058	-0.029	37.233	0.003	0.003	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.003	0.009	39.555	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.037	-0.011	41.140	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.031	-0.005	43.041	0.002	0.002	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.787	-0.841	40.078	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.621	-0.897	42.880	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.099	0.021	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	40	ALA	0	-0.004	-0.013	39.516	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	41	ALA	0	-0.004	0.029	38.933	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.066	0.020	35.738	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.026	0.017	34.727	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	GLY	0	-0.013	-0.005	33.750	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.009	-0.013	30.767	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.079	0.060	29.732	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	47	PHE	0	0.016	0.003	29.324	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.891	0.933	27.174	0.044	0.044	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.060	0.044	25.406	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.041	0.013	24.604	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.110	-0.065	24.843	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.004	0.015	20.166	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	53	PHE	0	0.047	0.033	20.319	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.877	0.945	20.384	0.096	0.096	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.009	0.004	20.153	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	56	ASN	0	0.038	0.016	16.357	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.010	-0.007	15.753	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.813	0.901	17.193	0.141	0.141	0.000	0.000	0.000	0.000
53	A	59	VAL	0	-0.069	-0.022	12.248	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.009	-0.005	10.039	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.002	0.013	13.546	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.004	0.011	15.126	0.020	0.020	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.030	0.005	18.382	0.032	0.032	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.002	0.008	21.763	0.027	0.027	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.041	0.024	20.237	0.020	0.020	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.761	-0.846	21.291	-0.176	-0.176	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.049	-0.032	23.034	0.023	0.023	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.929	0.930	26.068	0.146	0.146	0.000	0.000	0.000	0.000
63	A	69	ALA	0	0.035	0.027	24.592	0.011	0.011	0.000	0.000	0.000	0.000
64	A	70	HIS	0	-0.031	-0.023	26.544	0.006	0.006	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.009	-0.002	28.081	0.009	0.009	0.000	0.000	0.000	0.000
66	A	72	CYS	0	-0.028	-0.009	29.418	0.009	0.009	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.758	-0.853	27.453	-0.095	-0.095	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.780	-0.870	30.797	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.017	-0.007	33.698	0.006	0.006	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.008	-0.012	31.452	0.006	0.006	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.014	-0.002	34.449	0.004	0.004	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.003	0.008	35.659	0.004	0.004	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.043	-0.014	38.383	0.004	0.004	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.758	0.880	32.171	0.060	0.060	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.810	-0.872	36.639	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.052	-0.026	39.968	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.028	-0.003	42.643	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.013	0.013	42.050	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.009	0.003	42.895	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	86	MET	0	0.044	0.032	37.050	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.797	-0.868	41.957	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.084	0.013	42.222	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.715	-0.820	41.997	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.035	-0.029	37.854	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.005	-0.002	37.715	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.898	-0.932	37.217	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.034	-0.019	35.602	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.007	-0.015	32.529	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.051	0.034	32.520	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	96	PHE	0	0.016	0.035	32.845	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.012	-0.024	30.451	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.035	-0.018	28.481	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.760	-0.849	27.824	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.044	-0.019	28.000	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.037	-0.030	24.574	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.923	0.950	23.490	0.086	0.086	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.051	0.033	23.419	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	104	MET	0	-0.073	-0.032	22.486	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.034	0.008	17.656	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.928	-0.971	18.580	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.843	-0.903	19.279	-0.211	-0.211	0.000	0.000	0.000	0.000
102	A	108	THR	0	-0.013	-0.009	17.133	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.025	-0.001	14.519	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.013	0.012	13.909	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.021	-0.009	15.494	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.810	0.902	7.153	0.840	0.840	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.008	0.004	13.315	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.697	-0.848	16.004	-0.224	-0.224	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.009	0.027	19.048	0.006	0.006	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.881	-0.933	22.258	-0.161	-0.161	0.000	0.000	0.000	0.000
111	A	117	GLY	0	-0.006	-0.018	25.503	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	THR	0	0.040	0.012	27.860	0.006	0.006	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.002	0.012	29.722	0.008	0.008	0.000	0.000	0.000	0.000
114	A	120	SER	0	0.009	0.005	28.248	0.006	0.006	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.848	-0.912	30.917	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.041	0.029	33.448	0.005	0.005	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.056	0.030	30.343	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	MET	0	-0.046	-0.011	30.598	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.880	-0.929	33.943	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	126	GLN	0	-0.060	-0.028	37.118	0.004	0.004	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.053	0.021	32.233	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.962	0.991	32.795	0.091	0.091	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.021	0.022	38.131	0.005	0.005	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.830	0.905	39.532	0.050	0.050	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.004	0.001	35.488	0.004	0.004	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.016	-0.009	40.132	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.704	0.820	43.054	0.052	0.052	0.000	0.000	0.000	0.000
128	A	134	CYS	0	-0.073	-0.036	42.077	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	SER	0	0.020	0.015	42.446	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.866	0.959	44.608	0.040	0.040	0.000	0.000	0.000	0.000
131	A	137	NME	0	0.019	0.019	47.476	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	NA+	1	0.669	0.943	45.740	0.030	0.030	0.000	0.000	0.000	0.000
133	A	145	HOH	0	-0.056	-0.051	38.441	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	HOH	0	-0.032	-0.023	40.407	0.000	0.000	0.000	0.000	0.000	0.000
135	A	151	HOH	0	-0.037	-0.024	39.917	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	HOH	0	-0.027	-0.018	36.022	0.001	0.001	0.000	0.000	0.000	0.000
137	A	155	HOH	0	0.019	0.005	21.857	0.001	0.001	0.000	0.000	0.000	0.000
138	A	156	HOH	0	-0.003	-0.002	31.002	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	157	HOH	0	-0.029	-0.036	8.387	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	160	HOH	0	-0.055	-0.040	44.454	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	HOH	0	-0.046	-0.044	20.095	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	166	HOH	0	-0.029	-0.012	16.746	0.008	0.008	0.000	0.000	0.000	0.000
143	A	167	HOH	0	-0.028	-0.031	47.380	0.001	0.001	0.000	0.000	0.000	0.000
144	A	168	HOH	0	-0.062	-0.059	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	169	HOH	0	-0.069	-0.045	16.819	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	HOH	0	-0.050	-0.038	30.513	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	171	HOH	0	-0.017	-0.015	18.487	0.000	0.000	0.000	0.000	0.000	0.000
148	A	172	HOH	0	-0.040	-0.030	16.558	0.009	0.009	0.000	0.000	0.000	0.000
149	A	176	HOH	0	0.007	0.015	26.993	0.003	0.003	0.000	0.000	0.000	0.000
150	A	179	HOH	0	-0.040	-0.028	42.840	0.001	0.001	0.000	0.000	0.000	0.000
151	A	180	HOH	0	-0.026	-0.017	23.767	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	185	HOH	0	-0.024	-0.020	12.433	0.015	0.015	0.000	0.000	0.000	0.000
153	A	186	HOH	0	-0.013	-0.015	18.921	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	187	HOH	0	-0.053	-0.054	24.271	0.003	0.003	0.000	0.000	0.000	0.000
155	A	188	HOH	0	-0.057	-0.032	25.259	0.003	0.003	0.000	0.000	0.000	0.000
156	A	189	HOH	0	-0.032	-0.016	41.319	0.001	0.001	0.000	0.000	0.000	0.000
157	A	190	HOH	0	-0.028	-0.022	19.427	0.005	0.005	0.000	0.000	0.000	0.000
158	A	191	HOH	0	-0.005	-0.004	27.885	0.002	0.002	0.000	0.000	0.000	0.000
159	A	192	HOH	0	-0.009	-0.010	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	193	HOH	0	-0.009	-0.003	27.634	0.005	0.005	0.000	0.000	0.000	0.000
161	A	194	HOH	0	-0.036	-0.026	18.113	0.007	0.007	0.000	0.000	0.000	0.000
162	A	195	HOH	0	-0.033	-0.024	40.502	0.001	0.001	0.000	0.000	0.000	0.000
163	A	196	HOH	0	-0.034	-0.022	43.173	0.000	0.000	0.000	0.000	0.000	0.000
164	A	197	HOH	0	0.018	0.000	17.541	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	198	HOH	0	-0.045	-0.035	28.206	0.004	0.004	0.000	0.000	0.000	0.000
166	A	199	HOH	0	0.016	0.038	17.755	0.008	0.008	0.000	0.000	0.000	0.000
167	A	200	HOH	0	-0.043	-0.076	41.883	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	201	HOH	0	-0.046	-0.025	9.296	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	202	HOH	0	0.022	0.017	26.115	0.003	0.003	0.000	0.000	0.000	0.000
170	A	203	HOH	0	-0.003	0.024	40.569	0.000	0.000	0.000	0.000	0.000	0.000
171	A	204	HOH	0	-0.012	-0.008	24.650	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	HOH	0	-0.024	-0.018	35.180	0.002	0.002	0.000	0.000	0.000	0.000
173	A	206	HOH	0	-0.016	-0.013	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	207	HOH	0	-0.059	-0.053	33.487	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	HOH	0	-0.059	-0.039	30.556	0.003	0.003	0.000	0.000	0.000	0.000
176	A	212	HOH	0	-0.039	-0.035	30.250	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	214	HOH	0	-0.064	-0.052	13.627	0.018	0.018	0.000	0.000	0.000	0.000
178	A	215	HOH	0	0.010	0.008	28.576	0.003	0.003	0.000	0.000	0.000	0.000
179	A	216	HOH	0	-0.080	-0.080	19.193	0.003	0.003	0.000	0.000	0.000	0.000
180	A	220	HOH	0	-0.003	-0.011	33.127	0.002	0.002	0.000	0.000	0.000	0.000
181	A	221	HOH	0	-0.018	-0.025	19.392	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	223	HOH	0	0.026	0.010	31.549	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	HOH	0	0.054	0.046	16.325	0.013	0.013	0.000	0.000	0.000	0.000
184	A	225	HOH	0	-0.065	-0.050	43.332	0.000	0.000	0.000	0.000	0.000	0.000
185	A	228	HOH	0	-0.063	-0.054	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	229	HOH	0	-0.033	-0.019	37.942	0.000	0.000	0.000	0.000	0.000	0.000
187	A	230	HOH	0	-0.008	-0.015	12.085	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	231	HOH	0	-0.030	-0.020	9.213	0.017	0.017	0.000	0.000	0.000	0.000
189	A	233	HOH	0	-0.029	-0.022	23.710	0.003	0.003	0.000	0.000	0.000	0.000
190	A	234	HOH	0	-0.046	-0.028	4.034	0.166	0.275	0.001	-0.056	-0.053	0.000
191	A	238	HOH	0	0.009	0.006	34.094	0.001	0.001	0.000	0.000	0.000	0.000
192	A	239	HOH	0	-0.004	0.010	22.511	0.008	0.008	0.000	0.000	0.000	0.000
193	A	241	HOH	0	-0.008	0.010	20.827	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	243	HOH	0	-0.028	-0.021	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	245	HOH	0	-0.022	-0.012	38.698	0.001	0.001	0.000	0.000	0.000	0.000
196	A	247	HOH	0	0.012	0.007	27.539	0.002	0.002	0.000	0.000	0.000	0.000
197	A	248	HOH	0	-0.066	-0.050	24.140	0.006	0.006	0.000	0.000	0.000	0.000
198	A	250	HOH	0	-0.036	-0.020	19.982	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	254	HOH	0	0.037	0.028	2.452	0.391	-2.145	5.027	-1.491	-1.000	-0.012
200	A	256	HOH	0	-0.026	-0.020	9.548	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	258	HOH	0	-0.018	-0.014	31.422	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	259	HOH	0	-0.026	-0.015	32.736	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	260	HOH	0	-0.034	-0.018	36.130	0.000	0.000	0.000	0.000	0.000	0.000
204	A	266	HOH	0	-0.017	-0.014	23.674	0.004	0.004	0.000	0.000	0.000	0.000
205	A	268	HOH	0	-0.052	-0.038	32.875	0.001	0.001	0.000	0.000	0.000	0.000
206	A	269	HOH	0	-0.059	-0.049	34.835	0.001	0.001	0.000	0.000	0.000	0.000
207	A	270	HOH	0	-0.031	-0.022	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	273	HOH	0	-0.060	-0.053	35.497	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	274	HOH	0	0.028	0.015	47.012	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	277	HOH	0	0.027	0.016	46.029	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	279	HOH	0	-0.076	-0.060	18.121	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	282	HOH	0	-0.052	-0.037	13.350	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	283	HOH	0	-0.018	-0.013	18.558	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	284	HOH	0	-0.041	-0.030	19.476	0.009	0.009	0.000	0.000	0.000	0.000
215	A	285	HOH	0	0.022	0.017	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	289	HOH	0	-0.054	-0.043	20.435	0.001	0.001	0.000	0.000	0.000	0.000
217	A	290	HOH	0	-0.033	-0.022	14.507	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE)