FMO DATABASE

FMODB ID: X1NQZ

Calculation Name: 3FCN-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FCN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RPE2

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	338
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1960443.452174
FMO2-HF: Nuclear repulsion	1883617.649714
FMO2-HF: Total energy	-76825.802459
FMO2-MP2: Total energy	-77044.112912

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
2.372	3.313	-0.003	-0.444	-0.496	0

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.013

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].
3	A	5	HIS	0	-0.015	0.012	3.850	1.026	1.798	-0.011	-0.353	-0.409
4	A	6	LYS	1	0.912	0.963	6.224	0.906	0.906	0.000	0.000	0.000
5	A	7	THR	0	0.009	-0.006	9.199	0.117	0.117	0.000	0.000	0.000
6	A	8	TYR	0	0.014	0.012	12.965	0.020	0.020	0.000	0.000	0.000
7	A	9	GLU	-1	-0.686	-0.798	15.437	-0.161	-0.161	0.000	0.000	0.000
8	A	10	ALA	0	-0.003	0.012	12.167	0.018	0.018	0.000	0.000	0.000
9	A	11	ASP	-1	-0.698	-0.819	10.324	-0.020	-0.020	0.000	0.000	0.000
10	A	12	LEU	0	0.080	0.053	11.987	0.008	0.008	0.000	0.000	0.000
11	A	13	PHE	0	-0.012	0.003	11.474	0.033	0.033	0.000	0.000	0.000
12	A	14	VAL	0	0.000	-0.008	6.530	0.071	0.071	0.000	0.000	0.000
13	A	15	TRP	0	-0.001	0.015	9.708	0.060	0.060	0.000	0.000	0.000
14	A	16	CYS	0	-0.045	-0.013	11.605	0.014	0.014	0.000	0.000	0.000
15	A	17	GLN	0	-0.024	-0.014	9.778	-0.005	-0.005	0.000	0.000	0.000
16	A	18	GLN	0	0.025	0.001	5.006	-0.126	-0.126	0.000	0.000	0.000
17	A	19	GLN	0	-0.025	-0.014	9.381	-0.075	-0.075	0.000	0.000	0.000
18	A	20	ALA	0	0.040	0.038	12.907	-0.005	-0.005	0.000	0.000	0.000
19	A	21	ASP	-1	-0.723	-0.791	9.575	0.432	0.432	0.000	0.000	0.000
20	A	22	GLY	0	-0.014	-0.002	11.988	-0.015	-0.015	0.000	0.000	0.000
21	A	23	LEU	0	0.005	0.005	12.994	-0.015	-0.015	0.000	0.000	0.000
22	A	24	ARG	1	0.791	0.864	15.137	-0.166	-0.166	0.000	0.000	0.000
23	A	25	ALA	0	-0.036	-0.010	13.596	-0.006	-0.006	0.000	0.000	0.000
24	A	26	LEU	0	0.002	-0.008	15.723	-0.012	-0.012	0.000	0.000	0.000
25	A	27	SER	0	0.015	0.031	18.158	0.000	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.849	0.931	17.886	-0.120	-0.120	0.000	0.000	0.000
27	A	29	SER	0	-0.026	0.009	18.275	0.002	0.002	0.000	0.000	0.000
28	A	30	ARG	1	0.947	0.985	20.099	0.042	0.042	0.000	0.000	0.000
29	A	31	ARG	1	0.847	0.950	23.316	-0.027	-0.027	0.000	0.000	0.000
30	A	32	ASP	-1	-0.889	-0.933	26.272	-0.019	-0.019	0.000	0.000	0.000
31	A	33	LEU	0	-0.013	0.003	22.345	-0.008	-0.008	0.000	0.000	0.000
32	A	34	PRO	0	-0.001	0.004	26.852	0.004	0.004	0.000	0.000	0.000
33	A	35	ASP	-1	-0.797	-0.887	28.427	0.012	0.012	0.000	0.000	0.000
34	A	36	ASP	-1	-0.840	-0.855	30.055	0.009	0.009	0.000	0.000	0.000
35	A	37	LEU	0	-0.078	-0.022	24.312	-0.001	-0.001	0.000	0.000	0.000
36	A	38	ASP	-1	-0.699	-0.817	26.031	0.038	0.038	0.000	0.000	0.000
37	A	39	LEU	0	-0.024	-0.025	20.643	0.002	0.002	0.000	0.000	0.000
38	A	40	GLU	-1	-0.719	-0.798	20.858	0.094	0.094	0.000	0.000	0.000
39	A	41	HIS	0	0.055	0.034	21.547	0.015	0.015	0.000	0.000	0.000
40	A	42	ILE	0	-0.013	0.000	20.295	0.001	0.001	0.000	0.000	0.000
41	A	43	ALA	0	-0.028	-0.018	17.257	0.000	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.783	-0.836	18.176	0.097	0.097	0.000	0.000	0.000
43	A	45	GLU	-1	-0.747	-0.852	20.370	0.057	0.057	0.000	0.000	0.000
44	A	46	ILE	0	-0.046	-0.011	15.925	-0.003	-0.003	0.000	0.000	0.000
45	A	47	GLU	-1	-0.786	-0.881	15.279	0.209	0.209	0.000	0.000	0.000
46	A	48	ASP	-1	-0.793	-0.831	16.909	0.117	0.117	0.000	0.000	0.000
47	A	49	MET	0	0.031	0.015	18.719	-0.003	-0.003	0.000	0.000	0.000
48	A	50	GLY	0	0.081	0.036	15.890	-0.003	-0.003	0.000	0.000	0.000
49	A	51	ARG	1	0.843	0.925	16.590	-0.172	-0.172	0.000	0.000	0.000
50	A	52	SER	0	0.013	0.019	18.601	-0.002	-0.002	0.000	0.000	0.000
51	A	53	GLU	-1	-0.710	-0.809	17.870	0.013	0.013	0.000	0.000	0.000
52	A	54	LEU	0	-0.012	0.007	16.123	-0.004	-0.004	0.000	0.000	0.000
53	A	55	ARG	1	0.762	0.860	18.907	-0.086	-0.086	0.000	0.000	0.000
54	A	56	GLU	-1	-0.861	-0.934	22.457	0.026	0.026	0.000	0.000	0.000
55	A	57	ALA	0	0.064	0.029	20.124	-0.004	-0.004	0.000	0.000	0.000
56	A	58	THR	0	-0.047	-0.021	20.967	0.001	0.001	0.000	0.000	0.000
57	A	59	SER	0	-0.045	-0.021	23.192	-0.003	-0.003	0.000	0.000	0.000
58	A	60	LEU	0	0.036	0.030	24.580	-0.003	-0.003	0.000	0.000	0.000
59	A	61	VAL	0	0.021	0.015	22.889	-0.004	-0.004	0.000	0.000	0.000
60	A	62	ARG	1	0.775	0.841	26.199	-0.049	-0.049	0.000	0.000	0.000
61	A	63	GLN	0	-0.074	-0.047	28.738	0.000	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.051	0.034	27.483	-0.003	-0.003	0.000	0.000	0.000
63	A	65	CYS	0	-0.031	-0.016	28.458	-0.001	-0.001	0.000	0.000	0.000
64	A	66	VAL	0	-0.043	-0.012	31.445	-0.002	-0.002	0.000	0.000	0.000
65	A	67	ARG	1	0.823	0.892	34.326	-0.020	-0.020	0.000	0.000	0.000
66	A	68	VAL	0	0.017	0.029	32.221	-0.003	-0.003	0.000	0.000	0.000
67	A	69	ILE	0	-0.010	-0.005	33.461	-0.001	-0.001	0.000	0.000	0.000
68	A	70	MET	0	-0.021	-0.006	36.999	-0.001	-0.001	0.000	0.000	0.000
69	A	71	ALA	0	0.035	0.026	38.897	-0.001	-0.001	0.000	0.000	0.000
70	A	72	MET	0	-0.058	-0.003	36.606	0.000	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.015	-0.004	40.460	0.000	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.013	0.012	43.176	-0.001	-0.001	0.000	0.000	0.000
73	A	75	PRO	0	0.028	0.033	43.522	-0.001	-0.001	0.000	0.000	0.000
74	A	76	GLU	-1	-0.877	-0.952	44.532	0.007	0.007	0.000	0.000	0.000
75	A	77	ALA	0	-0.013	0.010	45.253	-0.001	-0.001	0.000	0.000	0.000
76	A	78	PRO	0	0.059	0.025	46.273	-0.001	-0.001	0.000	0.000	0.000
77	A	79	ASP	-1	-0.816	-0.883	44.617	0.010	0.010	0.000	0.000	0.000
78	A	80	ARG	1	0.847	0.921	40.272	-0.010	-0.010	0.000	0.000	0.000
79	A	81	ALA	0	-0.024	0.021	41.205	0.000	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.914	0.944	41.310	-0.013	-0.013	0.000	0.000	0.000
81	A	83	TRP	0	-0.031	-0.033	38.567	0.000	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.915	0.949	36.975	0.002	0.002	0.000	0.000	0.000
83	A	85	SER	0	-0.039	-0.034	36.182	-0.002	-0.002	0.000	0.000	0.000
84	A	86	GLU	-1	-0.744	-0.830	35.822	0.013	0.013	0.000	0.000	0.000
85	A	87	VAL	0	0.004	-0.003	31.674	0.001	0.001	0.000	0.000	0.000
86	A	88	VAL	0	-0.004	0.012	31.488	0.000	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.031	0.011	31.255	-0.003	-0.003	0.000	0.000	0.000
88	A	90	TRP	0	-0.027	-0.042	29.441	0.000	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.010	0.025	25.568	0.000	0.000	0.000	0.000	0.000
90	A	92	ASN	0	0.056	0.020	26.310	-0.002	-0.002	0.000	0.000	0.000
91	A	93	LEU	0	0.017	0.025	26.039	-0.004	-0.004	0.000	0.000	0.000
92	A	94	LEU	0	-0.035	-0.019	21.937	0.001	0.001	0.000	0.000	0.000
93	A	95	LEU	0	-0.017	0.002	21.933	0.002	0.002	0.000	0.000	0.000
94	A	96	ASP	-1	-0.831	-0.885	21.331	-0.042	-0.042	0.000	0.000	0.000
95	A	97	THR	0	-0.039	-0.005	20.145	-0.003	-0.003	0.000	0.000	0.000
96	A	98	ILE	0	-0.017	-0.008	16.715	0.011	0.011	0.000	0.000	0.000
97	A	99	THR	0	-0.012	-0.007	12.605	-0.009	-0.009	0.000	0.000	0.000
98	A	100	PRO	0	0.065	0.026	10.708	0.041	0.041	0.000	0.000	0.000
99	A	101	GLY	0	0.016	0.003	9.360	0.052	0.052	0.000	0.000	0.000
100	A	102	MET	0	-0.051	0.006	9.999	0.095	0.095	0.000	0.000	0.000
101	A	103	ILE	0	0.018	0.030	13.365	0.019	0.019	0.000	0.000	0.000
102	A	104	ASP	-1	-0.870	-0.922	11.517	0.270	0.270	0.000	0.000	0.000
103	A	105	ARG	1	0.764	0.886	12.930	-0.273	-0.273	0.000	0.000	0.000
104	A	106	ILE	0	0.022	0.032	15.620	-0.016	-0.016	0.000	0.000	0.000
105	A	107	ASP	-1	-0.756	-0.876	18.874	0.141	0.141	0.000	0.000	0.000
106	A	108	ILE	0	0.030	0.001	21.134	-0.011	-0.011	0.000	0.000	0.000
107	A	109	GLY	0	0.011	0.011	23.834	-0.009	-0.009	0.000	0.000	0.000
108	A	110	VAL	0	-0.046	-0.017	24.402	-0.010	-0.010	0.000	0.000	0.000
109	A	111	ILE	0	-0.004	0.010	22.743	-0.009	-0.009	0.000	0.000	0.000
110	A	112	TRP	0	0.028	0.007	26.848	-0.008	-0.008	0.000	0.000	0.000
111	A	113	ARG	1	0.933	0.981	29.405	-0.071	-0.071	0.000	0.000	0.000
112	A	114	ARG	1	0.896	0.924	29.638	-0.069	-0.069	0.000	0.000	0.000
113	A	115	ALA	0	0.106	0.039	30.959	-0.005	-0.005	0.000	0.000	0.000
114	A	116	VAL	0	0.029	0.018	32.705	-0.005	-0.005	0.000	0.000	0.000
115	A	117	SER	0	-0.052	-0.032	34.943	-0.002	-0.002	0.000	0.000	0.000
116	A	118	GLU	-1	-0.693	-0.775	33.448	0.043	0.043	0.000	0.000	0.000
117	A	119	ALA	0	0.059	0.040	36.635	-0.003	-0.003	0.000	0.000	0.000
118	A	120	LYS	1	0.902	0.945	38.345	-0.040	-0.040	0.000	0.000	0.000
119	A	121	ALA	0	0.021	0.020	40.435	-0.002	-0.002	0.000	0.000	0.000
120	A	122	ALA	0	0.037	0.029	40.324	-0.002	-0.002	0.000	0.000	0.000
121	A	123	LEU	0	0.006	-0.009	41.317	-0.002	-0.002	0.000	0.000	0.000
122	A	124	ILE	0	-0.002	0.013	44.198	-0.002	-0.002	0.000	0.000	0.000
123	A	125	GLU	-1	-0.928	-0.931	45.422	0.019	0.019	0.000	0.000	0.000
124	A	126	ILE	0	-0.049	-0.019	44.689	-0.001	-0.001	0.000	0.000	0.000
125	A	127	ASN	0	-0.028	0.001	48.151	0.000	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.000	0.014	46.031	-0.001	-0.001	0.000	0.000	0.000
127	A	129	ALA	0	0.000	0.014	46.857	0.002	0.002	0.000	0.000	0.000
128	A	130	PRO	0	0.021	0.010	42.684	-0.001	-0.001	0.000	0.000	0.000
129	A	131	GLN	0	0.121	0.088	39.943	0.002	0.002	0.000	0.000	0.000
130	A	132	ALA	0	0.044	0.075	43.328	0.002	0.002	0.000	0.000	0.000
131	A	133	GLY	0	0.016	0.007	42.054	0.001	0.001	0.000	0.000	0.000
132	A	134	LEU	0	0.011	0.033	37.071	0.002	0.002	0.000	0.000	0.000
133	A	135	SER	0	0.055	0.029	35.212	0.002	0.002	0.000	0.000	0.000
134	A	136	PHE	0	-0.051	-0.031	33.739	0.000	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.010	-0.007	31.132	0.009	0.009	0.000	0.000	0.000
136	A	138	ALA	0	0.041	0.038	27.486	-0.005	-0.005	0.000	0.000	0.000
137	A	139	PRO	0	-0.035	0.003	29.471	0.003	0.003	0.000	0.000	0.000
138	A	140	LEU	0	-0.013	-0.004	27.615	-0.003	-0.003	0.000	0.000	0.000
139	A	141	PRO	0	0.049	0.022	22.368	0.006	0.006	0.000	0.000	0.000
140	A	142	ALA	0	0.016	-0.007	20.197	-0.010	-0.010	0.000	0.000	0.000
141	A	143	ASP	-1	-0.765	-0.886	18.661	0.053	0.053	0.000	0.000	0.000
142	A	144	HIS	0	-0.057	0.001	21.347	-0.010	-0.010	0.000	0.000	0.000
143	A	145	PHE	0	-0.034	-0.045	24.436	-0.007	-0.007	0.000	0.000	0.000
144	A	146	LEU	0	0.004	-0.004	18.329	-0.003	-0.003	0.000	0.000	0.000
145	A	147	ASP	-1	-0.729	-0.815	22.204	-0.016	-0.016	0.000	0.000	0.000
146	A	148	GLU	-1	-0.770	-0.881	21.815	-0.053	-0.053	0.000	0.000	0.000
147	A	149	ASP	-1	-0.780	-0.846	24.977	-0.025	-0.025	0.000	0.000	0.000
148	A	150	PHE	0	-0.074	-0.025	27.011	0.005	0.005	0.000	0.000	0.000
149	A	151	ASP	-1	-0.763	-0.872	28.682	-0.002	-0.002	0.000	0.000	0.000
150	A	152	TYR	0	-0.018	-0.041	32.459	0.003	0.003	0.000	0.000	0.000
151	A	153	ASP	-1	-0.804	-0.885	34.284	0.008	0.008	0.000	0.000	0.000
152	A	154	ALA	0	0.015	0.018	34.202	0.002	0.002	0.000	0.000	0.000
153	A	155	THR	0	-0.003	0.010	31.508	0.003	0.003	0.000	0.000	0.000
154	A	156	VAL	0	0.010	-0.004	33.991	0.003	0.003	0.000	0.000	0.000
155	A	157	ALA	0	-0.048	0.000	37.146	0.001	0.001	0.000	0.000	0.000
156	A	158	ARG	1	0.962	0.978	30.265	-0.020	-0.020	0.000	0.000	0.000
157	A	159	LEU	0	-0.015	-0.001	32.560	0.002	0.002	0.000	0.000	0.000
158	A	160	GLY	0	-0.003	0.003	36.745	0.001	0.001	0.000	0.000	0.000
159	A	161	PRO	0	-0.044	-0.019	40.459	0.001	0.001	0.000	0.000	0.000
160	A	162	NME	0	-0.013	0.020	42.768	0.002	0.002	0.000	0.000	0.000
161	A	164	HOH	0	-0.011	-0.026	11.900	-0.018	-0.018	0.000	0.000	0.000
162	A	165	HOH	0	0.007	0.003	8.194	-0.059	-0.059	0.000	0.000	0.000
163	A	166	HOH	0	-0.021	-0.026	23.886	-0.001	-0.001	0.000	0.000	0.000
164	A	169	HOH	0	-0.016	-0.031	47.146	0.000	0.000	0.000	0.000	0.000
165	A	171	HOH	0	0.030	0.033	38.143	0.000	0.000	0.000	0.000	0.000
166	A	175	HOH	0	-0.062	-0.049	24.605	-0.004	-0.004	0.000	0.000	0.000
167	A	177	HOH	0	0.001	0.027	25.586	-0.001	-0.001	0.000	0.000	0.000
168	A	184	HOH	0	-0.010	-0.009	24.114	0.002	0.002	0.000	0.000	0.000
169	A	185	HOH	0	-0.080	-0.095	27.392	0.000	0.000	0.000	0.000	0.000
170	A	186	HOH	0	-0.042	-0.029	41.209	0.000	0.000	0.000	0.000	0.000
171	A	187	HOH	0	-0.010	-0.020	42.649	0.000	0.000	0.000	0.000	0.000
172	A	189	HOH	0	0.023	0.031	21.939	0.001	0.001	0.000	0.000	0.000
173	A	191	HOH	0	-0.039	-0.032	37.498	0.001	0.001	0.000	0.000	0.000
174	A	193	HOH	0	-0.027	-0.032	24.092	-0.003	-0.003	0.000	0.000	0.000
175	A	196	HOH	0	-0.086	-0.067	27.263	0.001	0.001	0.000	0.000	0.000
176	A	197	HOH	0	0.016	0.019	21.786	-0.005	-0.005	0.000	0.000	0.000
177	A	202	HOH	0	-0.024	-0.017	3.496	0.424	0.593	0.008	-0.091	-0.087
178	A	205	HOH	0	-0.039	-0.032	20.911	0.004	0.004	0.000	0.000	0.000
179	A	207	HOH	0	-0.067	-0.052	24.267	-0.001	-0.001	0.000	0.000	0.000
180	A	208	HOH	0	-0.035	-0.036	33.836	0.000	0.000	0.000	0.000	0.000
181	A	209	HOH	0	-0.055	-0.038	9.792	0.053	0.053	0.000	0.000	0.000
182	A	210	HOH	0	-0.021	-0.041	34.028	-0.001	-0.001	0.000	0.000	0.000
183	A	211	HOH	0	-0.004	-0.009	9.854	0.021	0.021	0.000	0.000	0.000
184	A	212	HOH	0	0.024	0.037	17.151	-0.014	-0.014	0.000	0.000	0.000
185	A	214	HOH	0	-0.040	-0.038	32.175	0.002	0.002	0.000	0.000	0.000
186	A	215	HOH	0	0.005	0.000	23.969	-0.003	-0.003	0.000	0.000	0.000
187	A	216	HOH	0	-0.024	-0.010	27.041	0.002	0.002	0.000	0.000	0.000
188	A	217	HOH	0	-0.025	-0.018	29.547	-0.001	-0.001	0.000	0.000	0.000
189	A	218	HOH	0	-0.035	-0.030	30.084	0.001	0.001	0.000	0.000	0.000
190	A	219	HOH	0	-0.047	-0.033	38.023	0.000	0.000	0.000	0.000	0.000
191	A	220	HOH	0	-0.035	-0.052	22.996	-0.003	-0.003	0.000	0.000	0.000
192	A	222	HOH	0	0.011	0.008	45.438	0.000	0.000	0.000	0.000	0.000
193	A	223	HOH	0	0.028	-0.009	41.147	-0.001	-0.001	0.000	0.000	0.000
194	A	225	HOH	0	0.038	0.023	15.775	0.006	0.006	0.000	0.000	0.000
195	A	226	HOH	0	-0.021	-0.015	41.272	0.000	0.000	0.000	0.000	0.000
196	A	227	HOH	0	0.018	0.009	10.535	-0.031	-0.031	0.000	0.000	0.000
197	A	228	HOH	0	0.053	0.040	39.988	0.000	0.000	0.000	0.000	0.000
198	A	229	HOH	0	-0.059	-0.032	24.270	-0.001	-0.001	0.000	0.000	0.000
199	A	231	HOH	0	-0.081	-0.081	20.720	0.006	0.006	0.000	0.000	0.000
200	A	232	HOH	0	-0.025	-0.012	17.021	-0.007	-0.007	0.000	0.000	0.000
201	A	233	HOH	0	0.010	0.015	16.819	0.000	0.000	0.000	0.000	0.000
202	A	234	HOH	0	-0.014	-0.017	22.760	0.001	0.001	0.000	0.000	0.000
203	A	235	HOH	0	-0.025	-0.014	31.227	-0.001	-0.001	0.000	0.000	0.000
204	A	239	HOH	0	-0.044	-0.040	39.205	0.001	0.001	0.000	0.000	0.000
205	A	240	HOH	0	-0.025	-0.015	23.194	0.003	0.003	0.000	0.000	0.000
206	A	241	HOH	0	-0.045	-0.039	53.729	0.000	0.000	0.000	0.000	0.000
207	A	242	HOH	0	-0.031	-0.023	51.537	0.000	0.000	0.000	0.000	0.000
208	A	246	HOH	0	-0.035	-0.014	9.919	0.051	0.051	0.000	0.000	0.000
209	A	263	HOH	0	-0.072	-0.055	28.913	-0.001	-0.001	0.000	0.000	0.000
210	A	268	HOH	0	-0.031	-0.036	26.268	0.001	0.001	0.000	0.000	0.000
211	A	271	HOH	0	-0.009	-0.001	42.308	0.000	0.000	0.000	0.000	0.000
212	A	276	HOH	0	0.014	0.023	25.954	0.003	0.003	0.000	0.000	0.000
213	A	277	HOH	0	-0.004	-0.014	42.898	-0.001	-0.001	0.000	0.000	0.000
214	A	279	HOH	0	-0.044	-0.021	25.030	0.000	0.000	0.000	0.000	0.000
215	A	280	HOH	0	0.071	0.077	32.864	-0.001	-0.001	0.000	0.000	0.000
216	A	281	HOH	0	-0.020	-0.009	14.270	-0.006	-0.006	0.000	0.000	0.000
217	A	284	HOH	0	0.014	0.006	40.914	0.000	0.000	0.000	0.000	0.000
218	A	285	HOH	0	-0.067	-0.111	23.559	0.001	0.001	0.000	0.000	0.000
219	A	286	HOH	0	-0.061	-0.042	44.165	0.001	0.001	0.000	0.000	0.000
220	A	296	HOH	0	-0.013	-0.002	19.175	-0.001	-0.001	0.000	0.000	0.000
221	A	297	HOH	0	-0.089	-0.079	34.079	0.001	0.001	0.000	0.000	0.000
222	A	300	HOH	0	-0.034	-0.032	28.752	-0.001	-0.001	0.000	0.000	0.000
223	A	301	HOH	0	-0.010	-0.024	9.461	0.027	0.027	0.000	0.000	0.000
224	A	303	HOH	0	-0.040	-0.028	29.454	0.000	0.000	0.000	0.000	0.000
225	A	304	HOH	0	-0.029	-0.022	30.051	0.002	0.002	0.000	0.000	0.000
226	A	305	HOH	0	-0.036	-0.040	29.478	0.000	0.000	0.000	0.000	0.000
227	A	306	HOH	0	-0.001	-0.009	19.922	-0.002	-0.002	0.000	0.000	0.000
228	A	307	HOH	0	0.012	0.000	20.404	-0.006	-0.006	0.000	0.000	0.000
229	A	308	HOH	0	-0.027	-0.023	26.968	0.001	0.001	0.000	0.000	0.000
230	A	309	HOH	0	-0.045	-0.032	39.819	0.000	0.000	0.000	0.000	0.000
231	A	310	HOH	0	-0.036	-0.021	36.158	-0.001	-0.001	0.000	0.000	0.000
232	A	311	HOH	0	-0.022	-0.009	11.164	0.024	0.024	0.000	0.000	0.000
233	A	312	HOH	0	-0.007	-0.005	29.450	0.001	0.001	0.000	0.000	0.000
234	A	313	HOH	0	-0.012	-0.014	39.551	0.000	0.000	0.000	0.000	0.000
235	A	314	HOH	0	0.030	0.023	19.945	-0.007	-0.007	0.000	0.000	0.000
236	A	315	HOH	0	0.037	0.023	15.917	0.002	0.002	0.000	0.000	0.000
237	A	316	HOH	0	-0.077	-0.055	18.093	-0.004	-0.004	0.000	0.000	0.000
238	A	317	HOH	0	-0.026	-0.017	20.101	-0.005	-0.005	0.000	0.000	0.000
239	A	319	HOH	0	0.035	0.024	22.074	0.002	0.002	0.000	0.000	0.000
240	A	320	HOH	0	0.014	0.015	36.087	0.000	0.000	0.000	0.000	0.000
241	A	321	HOH	0	-0.025	-0.037	8.331	-0.059	-0.059	0.000	0.000	0.000
242	A	322	HOH	0	-0.018	-0.012	25.045	0.002	0.002	0.000	0.000	0.000
243	A	323	HOH	0	-0.018	-0.019	17.504	0.004	0.004	0.000	0.000	0.000
244	A	324	HOH	0	-0.053	-0.040	48.749	0.000	0.000	0.000	0.000	0.000
245	A	325	HOH	0	-0.025	-0.017	20.188	0.001	0.001	0.000	0.000	0.000
246	A	326	HOH	0	-0.049	-0.041	49.994	0.000	0.000	0.000	0.000	0.000
247	A	327	HOH	0	-0.059	-0.042	17.410	-0.009	-0.009	0.000	0.000	0.000
248	A	329	HOH	0	-0.040	-0.027	13.779	-0.013	-0.013	0.000	0.000	0.000
249	A	331	HOH	0	-0.012	-0.002	27.481	-0.002	-0.002	0.000	0.000	0.000
250	A	332	HOH	0	-0.050	-0.040	17.168	0.000	0.000	0.000	0.000	0.000
251	A	334	HOH	0	0.014	0.016	39.465	-0.001	-0.001	0.000	0.000	0.000
252	A	335	HOH	0	-0.018	-0.033	40.095	0.001	0.001	0.000	0.000	0.000
253	A	337	HOH	0	0.017	0.007	14.124	-0.007	-0.007	0.000	0.000	0.000
254	A	338	HOH	0	0.006	0.000	17.391	0.004	0.004	0.000	0.000	0.000
255	A	341	HOH	0	-0.069	-0.049	22.377	-0.002	-0.002	0.000	0.000	0.000
256	A	342	HOH	0	-0.012	-0.010	29.341	0.001	0.001	0.000	0.000	0.000
257	A	343	HOH	0	-0.035	-0.027	28.084	0.001	0.001	0.000	0.000	0.000
258	A	344	HOH	0	-0.025	-0.024	22.155	-0.003	-0.003	0.000	0.000	0.000
259	A	345	HOH	0	-0.040	-0.027	12.643	-0.006	-0.006	0.000	0.000	0.000
260	A	346	HOH	0	-0.005	0.005	12.671	0.001	0.001	0.000	0.000	0.000
261	A	347	HOH	0	-0.027	-0.021	14.756	0.007	0.007	0.000	0.000	0.000
262	A	348	HOH	0	-0.023	-0.027	14.047	0.008	0.008	0.000	0.000	0.000
263	A	350	HOH	0	0.003	0.020	43.640	0.000	0.000	0.000	0.000	0.000
264	A	351	HOH	0	-0.051	-0.024	21.867	-0.003	-0.003	0.000	0.000	0.000
265	A	352	HOH	0	-0.076	-0.053	24.415	-0.001	-0.001	0.000	0.000	0.000
266	A	353	HOH	0	0.020	0.017	22.379	-0.003	-0.003	0.000	0.000	0.000
267	A	354	HOH	0	-0.032	-0.025	39.202	0.001	0.001	0.000	0.000	0.000
268	A	355	HOH	0	-0.003	-0.009	18.004	-0.009	-0.009	0.000	0.000	0.000
269	A	356	HOH	0	0.005	0.023	20.175	0.008	0.008	0.000	0.000	0.000
270	A	357	HOH	0	0.016	0.013	48.129	0.000	0.000	0.000	0.000	0.000
271	A	359	HOH	0	-0.064	-0.072	22.394	-0.001	-0.001	0.000	0.000	0.000
272	A	360	HOH	0	-0.008	-0.011	20.087	0.004	0.004	0.000	0.000	0.000
273	A	362	HOH	0	-0.037	-0.035	36.405	0.000	0.000	0.000	0.000	0.000
274	A	363	HOH	0	-0.002	-0.026	19.109	-0.002	-0.002	0.000	0.000	0.000
275	A	364	HOH	0	0.021	0.020	36.434	0.001	0.001	0.000	0.000	0.000
276	A	366	HOH	0	0.006	0.000	26.849	-0.003	-0.003	0.000	0.000	0.000
277	A	367	HOH	0	-0.030	-0.029	26.496	-0.001	-0.001	0.000	0.000	0.000
278	A	369	HOH	0	-0.015	-0.016	34.100	0.000	0.000	0.000	0.000	0.000
279	A	372	HOH	0	-0.057	-0.037	22.559	-0.002	-0.002	0.000	0.000	0.000
280	A	373	HOH	0	0.015	0.011	16.837	-0.006	-0.006	0.000	0.000	0.000
281	A	374	HOH	0	-0.006	-0.019	33.337	-0.001	-0.001	0.000	0.000	0.000
282	A	375	HOH	0	-0.004	-0.012	40.835	0.000	0.000	0.000	0.000	0.000
283	A	376	HOH	0	0.030	0.031	33.113	0.000	0.000	0.000	0.000	0.000
284	A	377	HOH	0	0.020	0.011	34.739	-0.001	-0.001	0.000	0.000	0.000
285	A	380	HOH	0	-0.057	-0.047	25.184	-0.001	-0.001	0.000	0.000	0.000
286	A	381	HOH	0	-0.059	-0.045	46.103	0.000	0.000	0.000	0.000	0.000
287	A	382	HOH	0	-0.049	-0.043	44.077	0.001	0.001	0.000	0.000	0.000
288	A	384	HOH	0	0.044	0.028	34.950	0.001	0.001	0.000	0.000	0.000
289	A	385	HOH	0	-0.059	-0.040	27.349	-0.002	-0.002	0.000	0.000	0.000
290	A	386	HOH	0	0.023	0.011	24.383	0.002	0.002	0.000	0.000	0.000
291	A	388	HOH	0	0.001	0.020	33.888	0.002	0.002	0.000	0.000	0.000
292	A	389	HOH	0	-0.049	-0.051	21.640	0.004	0.004	0.000	0.000	0.000
293	A	391	HOH	0	-0.038	-0.039	40.153	-0.001	-0.001	0.000	0.000	0.000
294	A	393	HOH	0	-0.032	-0.027	19.564	-0.004	-0.004	0.000	0.000	0.000
295	A	394	HOH	0	-0.044	-0.022	44.407	0.000	0.000	0.000	0.000	0.000
296	A	398	HOH	0	0.031	0.019	34.854	0.001	0.001	0.000	0.000	0.000
297	A	399	HOH	0	-0.025	-0.030	17.944	0.010	0.010	0.000	0.000	0.000
298	A	400	HOH	0	-0.069	-0.068	19.699	0.005	0.005	0.000	0.000	0.000
299	A	401	HOH	0	-0.025	-0.034	7.563	-0.029	-0.029	0.000	0.000	0.000
300	A	402	HOH	0	0.005	-0.002	25.660	0.000	0.000	0.000	0.000	0.000
301	A	403	HOH	0	-0.022	-0.038	15.565	-0.019	-0.019	0.000	0.000	0.000
302	A	406	HOH	0	-0.069	-0.048	36.266	-0.001	-0.001	0.000	0.000	0.000
303	A	407	HOH	0	-0.039	-0.031	44.849	0.000	0.000	0.000	0.000	0.000
304	A	409	HOH	0	-0.003	0.006	35.029	-0.001	-0.001	0.000	0.000	0.000
305	A	410	HOH	0	-0.054	-0.035	36.833	0.000	0.000	0.000	0.000	0.000
306	A	413	HOH	0	0.028	0.020	49.753	0.000	0.000	0.000	0.000	0.000
307	A	418	HOH	0	0.017	-0.007	46.753	0.001	0.001	0.000	0.000	0.000
308	A	419	HOH	0	-0.009	-0.012	34.340	0.001	0.001	0.000	0.000	0.000
309	A	421	HOH	0	-0.055	-0.043	46.116	0.000	0.000	0.000	0.000	0.000
310	A	422	HOH	0	-0.012	-0.015	45.694	0.000	0.000	0.000	0.000	0.000
311	A	425	HOH	0	0.049	0.030	32.816	0.000	0.000	0.000	0.000	0.000
312	A	426	HOH	0	-0.032	-0.024	35.489	0.000	0.000	0.000	0.000	0.000
313	A	427	HOH	0	-0.046	-0.040	8.196	-0.046	-0.046	0.000	0.000	0.000
314	A	428	HOH	0	0.030	0.018	7.021	-0.134	-0.134	0.000	0.000	0.000
315	A	429	HOH	0	-0.025	-0.018	11.527	-0.023	-0.023	0.000	0.000	0.000
316	A	431	HOH	0	-0.006	-0.020	25.705	-0.002	-0.002	0.000	0.000	0.000
317	A	432	HOH	0	-0.055	-0.042	20.249	-0.005	-0.005	0.000	0.000	0.000
318	A	433	HOH	0	-0.035	-0.022	21.917	-0.002	-0.002	0.000	0.000	0.000
319	A	434	HOH	0	-0.040	-0.028	27.105	0.002	0.002	0.000	0.000	0.000
320	A	435	HOH	0	0.006	0.002	27.787	-0.002	-0.002	0.000	0.000	0.000
321	A	436	HOH	0	-0.065	-0.074	32.342	0.001	0.001	0.000	0.000	0.000
322	A	437	HOH	0	-0.040	-0.028	21.403	-0.005	-0.005	0.000	0.000	0.000
323	A	438	HOH	0	-0.022	-0.032	13.018	-0.022	-0.022	0.000	0.000	0.000
324	A	440	HOH	0	0.011	0.013	10.698	-0.040	-0.040	0.000	0.000	0.000
325	A	443	HOH	0	0.023	0.028	54.664	0.000	0.000	0.000	0.000	0.000
326	A	444	HOH	0	0.034	0.044	44.949	0.000	0.000	0.000	0.000	0.000
327	A	445	HOH	0	-0.014	-0.028	42.132	0.000	0.000	0.000	0.000	0.000
328	A	446	HOH	0	-0.032	-0.032	12.964	-0.023	-0.023	0.000	0.000	0.000
329	A	447	HOH	0	-0.042	-0.039	47.307	0.000	0.000	0.000	0.000	0.000
330	A	448	HOH	0	-0.063	-0.031	21.407	-0.003	-0.003	0.000	0.000	0.000
331	A	449	HOH	0	-0.010	-0.017	40.002	-0.001	-0.001	0.000	0.000	0.000
332	A	450	HOH	0	-0.045	-0.044	19.216	0.006	0.006	0.000	0.000	0.000
333	A	452	HOH	0	0.026	0.026	32.618	0.002	0.002	0.000	0.000	0.000
334	A	455	HOH	0	-0.047	-0.030	28.820	-0.001	-0.001	0.000	0.000	0.000
335	A	457	HOH	0	-0.032	-0.024	17.257	-0.006	-0.006	0.000	0.000	0.000
336	A	460	HOH	0	-0.081	-0.059	20.283	-0.006	-0.006	0.000	0.000	0.000
337	A	461	HOH	0	-0.168	-0.145	43.153	0.000	0.000	0.000	0.000	0.000
338	A	462	HOH	0	-0.032	-0.037	28.311	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)