FMO DATABASE

FMODB ID: X168Z

Calculation Name: 3O7I-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O7I

Chain ID: A

ChEMBL ID:

UniProt ID: A6T925

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	342
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1833957.516867
FMO2-HF: Nuclear repulsion	1761408.635818
FMO2-HF: Total energy	-72548.88105
FMO2-MP2: Total energy	-72755.663736

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
4.153	1.295	7.801	-2.959	-1.985	-0.012

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.015

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	2	ILE	0	-0.001	0.028	3.834	1.029	1.805	-0.013	-0.327	-0.436	-0.001
4	A	3	ALA	0	0.046	0.012	7.267	0.054	0.054	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.002	0.009	10.412	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.001	-0.011	13.244	0.027	0.027	0.000	0.000	0.000	0.000
7	A	6	GLN	0	0.065	0.031	9.665	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.059	0.032	11.984	0.046	0.046	0.000	0.000	0.000	0.000
9	A	8	ASN	0	0.014	-0.001	13.565	0.051	0.051	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.019	0.007	16.261	0.041	0.041	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.001	0.028	11.918	0.029	0.029	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.059	0.053	16.636	0.022	0.022	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.885	0.915	17.826	0.139	0.139	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.734	-0.858	18.625	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.817	-0.892	14.579	-0.267	-0.267	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.007	0.004	13.600	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.027	0.016	13.946	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.073	0.046	13.885	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.035	0.002	7.398	0.015	0.015	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.028	0.011	9.871	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.046	0.056	12.461	0.035	0.035	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.001	0.009	9.165	0.065	0.065	0.000	0.000	0.000	0.000
23	A	22	CYS	0	-0.044	-0.009	11.322	0.027	0.027	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.028	0.012	12.783	0.050	0.050	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.021	0.035	16.383	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.011	-0.012	18.700	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.068	0.039	19.613	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.068	0.047	20.653	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	28	TRP	0	0.020	0.013	14.584	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.034	0.010	17.436	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.881	-0.945	18.085	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.037	0.040	21.026	0.007	0.007	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.030	0.030	16.403	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.016	-0.004	17.090	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.101	-0.052	19.450	0.014	0.014	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.010	-0.008	21.978	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.758	0.910	17.246	0.290	0.290	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.019	0.009	20.149	0.022	0.022	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.034	0.005	17.635	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.049	0.025	18.996	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	40	SER	0	0.004	-0.016	18.093	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.933	0.966	9.112	0.644	0.644	0.000	0.000	0.000	0.000
43	A	42	HIS	0	0.020	0.018	15.667	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.018	0.010	18.295	0.011	0.011	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.044	0.027	13.506	0.019	0.019	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.012	-0.008	13.191	0.012	0.012	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.035	0.031	17.227	0.024	0.024	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.024	0.016	20.224	0.025	0.025	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.014	-0.003	17.089	0.012	0.012	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.918	0.945	17.960	0.198	0.198	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.882	-0.923	21.196	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.029	0.017	21.245	0.013	0.013	0.000	0.000	0.000	0.000
53	A	52	MET	0	-0.041	0.016	17.438	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.012	0.014	22.836	0.014	0.014	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.005	0.002	25.750	0.017	0.017	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.033	-0.010	19.034	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.073	0.036	26.797	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.784	-0.893	28.365	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.902	-0.935	29.626	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.818	-0.900	25.040	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.011	-0.005	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	ASN	0	0.013	0.007	25.492	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.001	0.011	25.362	0.004	0.004	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.023	0.015	21.025	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.018	0.016	21.222	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.026	-0.004	23.445	0.012	0.012	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.037	0.020	21.479	0.007	0.007	0.000	0.000	0.000	0.000
68	A	67	HIS	0	-0.038	-0.002	18.955	0.020	0.020	0.000	0.000	0.000	0.000
69	A	68	PRO	0	-0.048	-0.004	20.510	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.913	0.972	23.488	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.008	-0.002	26.003	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	GLY	0	-0.017	0.004	27.284	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.794	-0.880	26.069	0.017	0.017	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.909	0.966	19.771	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.011	0.034	25.450	0.006	0.006	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.035	0.018	25.169	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	NME	0	0.003	0.019	27.627	0.004	0.004	0.000	0.000	0.000	0.000
78	A	91	ACE	0	-0.004	-0.013	41.107	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	ASP	-1	-0.751	-0.869	38.265	0.036	0.036	0.000	0.000	0.000	0.000
80	A	93	SER	0	-0.012	-0.001	34.694	0.002	0.002	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.765	-0.858	33.352	0.041	0.041	0.000	0.000	0.000	0.000
82	A	95	ASN	0	-0.019	-0.003	27.766	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.727	-0.815	30.924	0.046	0.046	0.000	0.000	0.000	0.000
84	A	97	ARG	1	0.864	0.911	33.270	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	98	LEU	0	0.005	0.019	27.492	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.012	-0.013	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	100	GLN	0	-0.031	-0.018	29.752	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	101	ALA	0	0.057	0.040	32.648	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.023	-0.009	25.997	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.872	0.939	27.795	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	104	GLU	-1	-0.846	-0.925	30.178	0.022	0.022	0.000	0.000	0.000	0.000
92	A	105	GLY	0	0.039	0.015	32.223	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	106	ASN	0	0.048	0.023	25.471	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.022	0.017	29.748	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.945	0.965	32.359	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	109	TYR	0	0.000	-0.020	28.777	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.690	-0.829	28.145	0.012	0.012	0.000	0.000	0.000	0.000
98	A	111	ALA	0	-0.040	-0.010	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.809	0.921	35.096	0.008	0.008	0.000	0.000	0.000	0.000
100	A	113	PHE	0	-0.027	-0.028	31.977	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.025	0.039	33.046	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.805	0.893	27.543	0.026	0.026	0.000	0.000	0.000	0.000
103	A	116	VAL	0	-0.016	-0.003	23.244	0.005	0.005	0.000	0.000	0.000	0.000
104	A	117	PHE	0	0.023	0.007	25.152	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.015	0.008	19.617	0.006	0.006	0.000	0.000	0.000	0.000
106	A	119	ILE	0	0.009	-0.006	21.330	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.828	0.919	16.772	0.039	0.039	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.055	0.027	17.363	0.004	0.004	0.000	0.000	0.000	0.000
109	A	122	LYS	1	0.971	0.990	10.704	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.028	0.012	16.278	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.844	0.933	18.850	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	SER	0	0.035	0.025	21.142	0.012	0.012	0.000	0.000	0.000	0.000
113	A	126	GLY	0	0.061	0.001	23.688	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.768	-0.879	25.272	0.034	0.034	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.742	-0.838	24.636	0.020	0.020	0.000	0.000	0.000	0.000
116	A	129	ILE	0	0.028	0.017	21.342	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	130	LEU	0	0.027	0.020	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	131	GLN	0	-0.022	0.005	29.282	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.014	0.016	27.052	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.012	0.000	28.260	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.011	-0.017	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	135	ARG	1	0.819	0.890	28.917	0.012	0.012	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.781	0.867	24.929	0.017	0.017	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.046	-0.018	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	138	GLN	0	-0.071	-0.029	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	HIS	0	-0.003	0.051	31.321	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	140	THR	0	0.028	0.023	36.249	0.001	0.001	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.017	-0.009	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	ASP	-1	-0.842	-0.926	34.462	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.751	-0.864	33.918	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.730	-0.805	29.057	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	145	VAL	0	-0.010	0.007	29.723	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.042	0.029	28.879	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	147	GLU	-1	-0.684	-0.800	27.057	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.005	-0.005	25.480	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	149	LEU	0	0.020	0.009	23.992	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.012	0.006	23.372	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	151	GLN	0	-0.018	-0.014	21.492	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.022	0.018	19.348	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	153	ARG	1	0.862	0.923	18.605	0.071	0.071	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.752	-0.845	18.063	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	155	ILE	0	-0.012	-0.008	14.448	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	156	THR	0	0.007	-0.013	13.721	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	157	MET	0	-0.014	-0.003	13.450	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	158	LEU	0	-0.047	-0.013	11.894	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	159	ARG	1	0.903	0.974	9.178	0.069	0.069	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.084	0.042	8.500	-0.246	-0.246	0.000	0.000	0.000	0.000
148	A	161	GLU	-1	-0.786	-0.858	9.598	-0.446	-0.446	0.000	0.000	0.000	0.000
149	A	162	GLY	0	-0.005	0.011	6.040	0.005	0.005	0.000	0.000	0.000	0.000
150	A	163	ALA	0	0.010	0.028	4.491	-1.239	-1.387	-0.001	-0.039	0.187	0.000
151	A	164	ILE	0	0.001	0.008	6.523	-0.413	-0.413	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.047	0.023	8.676	0.166	0.166	0.000	0.000	0.000	0.000
153	A	166	GLU	-2	-1.660	-1.795	9.680	-0.750	-0.750	0.000	0.000	0.000	0.000
154	A	167	HOH	0	-0.032	-0.026	15.789	0.014	0.014	0.000	0.000	0.000	0.000
155	A	169	HOH	0	-0.028	-0.020	17.488	0.001	0.001	0.000	0.000	0.000	0.000
156	A	170	HOH	0	-0.035	-0.048	15.856	0.008	0.008	0.000	0.000	0.000	0.000
157	A	171	HOH	0	-0.014	-0.034	33.773	0.000	0.000	0.000	0.000	0.000	0.000
158	A	172	HOH	0	-0.020	-0.015	21.066	0.002	0.002	0.000	0.000	0.000	0.000
159	A	173	HOH	0	0.030	0.025	22.715	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	174	HOH	0	-0.018	-0.013	25.313	0.002	0.002	0.000	0.000	0.000	0.000
161	A	175	HOH	0	-0.013	-0.002	25.250	0.000	0.000	0.000	0.000	0.000	0.000
162	A	177	HOH	0	-0.048	-0.034	22.805	0.002	0.002	0.000	0.000	0.000	0.000
163	A	180	HOH	0	0.010	0.004	20.271	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	181	HOH	0	-0.051	-0.034	34.399	0.001	0.001	0.000	0.000	0.000	0.000
165	A	182	HOH	0	0.029	0.015	40.138	0.000	0.000	0.000	0.000	0.000	0.000
166	A	183	HOH	0	0.014	0.005	25.442	0.000	0.000	0.000	0.000	0.000	0.000
167	A	184	HOH	0	-0.013	-0.022	20.223	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	HOH	0	-0.007	-0.007	24.221	0.000	0.000	0.000	0.000	0.000	0.000
169	A	186	HOH	0	-0.036	-0.027	29.152	0.001	0.001	0.000	0.000	0.000	0.000
170	A	187	HOH	0	-0.030	-0.017	22.350	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	188	HOH	0	-0.035	-0.018	17.183	0.009	0.009	0.000	0.000	0.000	0.000
172	A	189	HOH	0	-0.055	-0.038	22.535	0.000	0.000	0.000	0.000	0.000	0.000
173	A	190	HOH	0	-0.040	-0.026	27.222	0.000	0.000	0.000	0.000	0.000	0.000
174	A	191	HOH	0	-0.029	-0.023	31.475	0.001	0.001	0.000	0.000	0.000	0.000
175	A	192	HOH	0	-0.036	-0.025	20.849	0.010	0.010	0.000	0.000	0.000	0.000
176	A	193	HOH	0	-0.021	-0.024	16.399	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	194	HOH	0	-0.018	-0.013	15.717	0.004	0.004	0.000	0.000	0.000	0.000
178	A	195	HOH	0	0.039	0.022	21.934	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	196	HOH	0	0.012	0.004	18.659	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	197	HOH	0	-0.012	-0.025	3.352	0.697	1.115	0.034	-0.217	-0.234	0.000
181	A	199	HOH	0	-0.045	-0.038	30.957	0.000	0.000	0.000	0.000	0.000	0.000
182	A	200	HOH	0	-0.042	-0.028	2.258	0.300	0.579	0.723	-0.595	-0.408	0.000
183	A	203	HOH	0	0.068	0.058	37.967	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	HOH	0	-0.041	-0.033	30.232	0.001	0.001	0.000	0.000	0.000	0.000
185	A	205	HOH	0	0.015	0.010	26.141	0.001	0.001	0.000	0.000	0.000	0.000
186	A	206	HOH	0	-0.011	-0.021	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	207	HOH	0	-0.029	-0.027	18.735	0.006	0.006	0.000	0.000	0.000	0.000
188	A	208	HOH	0	-0.029	-0.026	23.593	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	HOH	0	-0.015	-0.024	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	HOH	0	0.020	0.010	18.544	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	212	HOH	0	-0.039	-0.029	33.238	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	HOH	0	-0.022	-0.023	23.017	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	214	HOH	0	-0.006	0.003	14.790	0.006	0.006	0.000	0.000	0.000	0.000
194	A	215	HOH	0	-0.039	-0.036	25.070	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	HOH	0	0.022	0.015	25.942	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	217	HOH	0	-0.024	-0.019	27.442	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	218	HOH	0	-0.028	-0.023	18.478	0.005	0.005	0.000	0.000	0.000	0.000
198	A	220	HOH	0	-0.012	-0.023	23.519	0.004	0.004	0.000	0.000	0.000	0.000
199	A	221	HOH	0	-0.031	-0.025	36.680	0.001	0.001	0.000	0.000	0.000	0.000
200	A	223	HOH	0	0.024	0.011	33.211	0.000	0.000	0.000	0.000	0.000	0.000
201	A	224	HOH	0	-0.031	-0.025	33.315	0.000	0.000	0.000	0.000	0.000	0.000
202	A	225	HOH	0	-0.053	-0.034	31.920	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	226	HOH	0	-0.029	-0.025	9.525	0.008	0.008	0.000	0.000	0.000	0.000
204	A	227	HOH	0	0.014	0.012	26.034	0.000	0.000	0.000	0.000	0.000	0.000
205	A	228	HOH	0	-0.021	-0.013	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	230	HOH	0	-0.011	-0.018	19.517	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	231	HOH	0	-0.010	-0.014	21.092	0.006	0.006	0.000	0.000	0.000	0.000
208	A	234	HOH	0	-0.021	-0.013	16.216	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	HOH	0	0.013	0.004	23.769	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	236	HOH	0	-0.040	-0.025	18.280	0.011	0.011	0.000	0.000	0.000	0.000
211	A	237	HOH	0	-0.046	-0.034	31.671	0.001	0.001	0.000	0.000	0.000	0.000
212	A	238	HOH	0	-0.041	-0.026	15.225	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	239	HOH	0	-0.033	-0.024	22.446	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	240	HOH	0	-0.034	-0.035	23.424	0.003	0.003	0.000	0.000	0.000	0.000
215	A	241	HOH	0	-0.047	-0.036	23.719	0.002	0.002	0.000	0.000	0.000	0.000
216	A	242	HOH	0	0.010	0.001	14.049	0.004	0.004	0.000	0.000	0.000	0.000
217	A	243	HOH	0	-0.017	-0.005	24.046	0.003	0.003	0.000	0.000	0.000	0.000
218	A	244	HOH	0	-0.066	-0.044	37.505	0.001	0.001	0.000	0.000	0.000	0.000
219	A	247	HOH	0	0.000	0.001	24.754	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	248	HOH	0	-0.038	-0.032	36.739	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	HOH	0	-0.026	-0.019	21.494	0.001	0.001	0.000	0.000	0.000	0.000
222	A	250	HOH	0	-0.005	-0.014	7.027	-0.165	-0.165	0.000	0.000	0.000	0.000
223	A	251	HOH	0	-0.019	-0.014	27.223	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	HOH	0	-0.034	-0.035	10.655	0.073	0.073	0.000	0.000	0.000	0.000
225	A	253	HOH	0	-0.033	-0.017	10.900	0.014	0.014	0.000	0.000	0.000	0.000
226	A	254	HOH	0	0.026	0.022	10.790	0.024	0.024	0.000	0.000	0.000	0.000
227	A	255	HOH	0	-0.025	-0.014	34.728	0.001	0.001	0.000	0.000	0.000	0.000
228	A	256	HOH	0	-0.025	-0.020	38.035	0.000	0.000	0.000	0.000	0.000	0.000
229	A	258	HOH	0	-0.003	-0.009	25.822	0.003	0.003	0.000	0.000	0.000	0.000
230	A	259	HOH	0	-0.029	-0.014	30.316	0.002	0.002	0.000	0.000	0.000	0.000
231	A	260	HOH	0	-0.048	-0.035	22.360	0.004	0.004	0.000	0.000	0.000	0.000
232	A	263	HOH	0	-0.043	-0.031	27.191	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	264	HOH	0	0.031	0.019	22.564	0.004	0.004	0.000	0.000	0.000	0.000
234	A	265	HOH	0	-0.013	-0.010	35.311	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	267	HOH	0	0.014	0.006	19.219	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	268	HOH	0	-0.021	-0.015	21.931	0.004	0.004	0.000	0.000	0.000	0.000
237	A	269	HOH	0	-0.018	-0.029	27.813	0.002	0.002	0.000	0.000	0.000	0.000
238	A	270	HOH	0	-0.021	-0.016	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	271	HOH	0	-0.061	-0.052	33.990	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	272	HOH	0	-0.012	-0.002	23.334	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	273	HOH	0	0.034	0.020	39.294	0.001	0.001	0.000	0.000	0.000	0.000
242	A	275	HOH	0	-0.017	-0.026	16.104	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	276	HOH	0	-0.021	-0.018	22.827	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	277	HOH	0	0.004	-0.002	22.275	0.001	0.001	0.000	0.000	0.000	0.000
245	A	278	HOH	0	-0.007	0.001	18.092	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	280	HOH	0	0.040	0.041	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	281	HOH	0	-0.021	-0.019	36.129	0.000	0.000	0.000	0.000	0.000	0.000
248	A	284	HOH	0	-0.004	0.007	23.402	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	285	HOH	0	-0.034	-0.022	22.312	0.005	0.005	0.000	0.000	0.000	0.000
250	A	286	HOH	0	0.004	-0.012	28.726	0.000	0.000	0.000	0.000	0.000	0.000
251	A	288	HOH	0	0.004	-0.001	19.011	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	289	HOH	0	0.001	0.003	17.814	0.006	0.006	0.000	0.000	0.000	0.000
253	A	290	HOH	0	-0.032	-0.023	19.158	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	291	HOH	0	-0.010	-0.026	16.867	0.014	0.014	0.000	0.000	0.000	0.000
255	A	292	HOH	0	-0.042	-0.029	15.554	0.007	0.007	0.000	0.000	0.000	0.000
256	A	294	HOH	0	-0.057	-0.036	16.231	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	296	HOH	0	-0.045	-0.040	20.065	0.001	0.001	0.000	0.000	0.000	0.000
258	A	297	HOH	0	-0.021	-0.007	5.263	-0.477	-0.477	0.000	0.000	0.000	0.000
259	A	300	HOH	0	0.002	-0.001	32.905	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	301	HOH	0	-0.008	0.000	23.757	0.003	0.003	0.000	0.000	0.000	0.000
261	A	303	HOH	0	-0.041	-0.033	5.701	0.204	0.204	0.000	0.000	0.000	0.000
262	A	304	HOH	0	0.012	0.004	35.257	0.000	0.000	0.000	0.000	0.000	0.000
263	A	306	HOH	0	-0.016	-0.017	23.636	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	307	HOH	0	-0.029	-0.022	20.195	0.010	0.010	0.000	0.000	0.000	0.000
265	A	309	HOH	0	-0.048	-0.044	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	312	HOH	0	-0.055	-0.035	30.558	0.000	0.000	0.000	0.000	0.000	0.000
267	A	314	HOH	0	-0.014	-0.017	38.826	0.001	0.001	0.000	0.000	0.000	0.000
268	A	315	HOH	0	-0.036	-0.027	11.717	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	316	HOH	0	-0.040	-0.023	24.160	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	317	HOH	0	-0.004	-0.013	25.207	0.000	0.000	0.000	0.000	0.000	0.000
271	A	318	HOH	0	0.010	0.001	35.932	0.000	0.000	0.000	0.000	0.000	0.000
272	A	319	HOH	0	-0.049	-0.037	12.162	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	320	HOH	0	-0.026	-0.024	15.154	0.011	0.011	0.000	0.000	0.000	0.000
274	A	321	HOH	0	-0.006	-0.005	24.776	0.003	0.003	0.000	0.000	0.000	0.000
275	A	324	HOH	0	0.028	0.019	24.665	0.003	0.003	0.000	0.000	0.000	0.000
276	A	325	HOH	0	-0.030	-0.029	14.650	0.004	0.004	0.000	0.000	0.000	0.000
277	A	327	HOH	0	-0.053	-0.039	40.009	0.000	0.000	0.000	0.000	0.000	0.000
278	A	328	HOH	0	-0.045	-0.036	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	329	HOH	0	-0.041	-0.031	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	343	HOH	0	-0.028	-0.023	14.695	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	345	HOH	0	-0.015	0.006	2.495	4.526	0.343	7.058	-1.781	-1.094	-0.011
282	A	349	HOH	0	0.034	0.011	22.898	0.000	0.000	0.000	0.000	0.000	0.000
283	A	356	HOH	0	0.006	0.000	12.048	0.025	0.025	0.000	0.000	0.000	0.000
284	A	360	HOH	0	-0.016	-0.010	21.507	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	374	HOH	0	0.038	0.024	30.044	0.001	0.001	0.000	0.000	0.000	0.000
286	A	380	HOH	0	-0.041	-0.036	23.899	0.005	0.005	0.000	0.000	0.000	0.000
287	A	381	HOH	0	-0.015	-0.004	40.202	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	383	HOH	0	-0.023	-0.016	32.355	0.000	0.000	0.000	0.000	0.000	0.000
289	A	384	HOH	0	-0.038	-0.027	25.803	0.005	0.005	0.000	0.000	0.000	0.000
290	A	386	HOH	0	0.001	0.006	29.890	0.000	0.000	0.000	0.000	0.000	0.000
291	A	392	HOH	0	-0.076	-0.046	37.582	0.000	0.000	0.000	0.000	0.000	0.000
292	A	394	HOH	0	-0.001	0.002	38.465	0.000	0.000	0.000	0.000	0.000	0.000
293	A	395	HOH	0	-0.033	-0.015	22.820	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	396	HOH	0	-0.073	-0.054	9.079	0.025	0.025	0.000	0.000	0.000	0.000
295	A	403	HOH	0	-0.020	-0.023	29.803	0.002	0.002	0.000	0.000	0.000	0.000
296	A	409	HOH	0	0.002	0.000	8.131	0.036	0.036	0.000	0.000	0.000	0.000
297	A	412	HOH	0	0.023	0.023	34.707	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	416	HOH	0	-0.047	-0.038	27.013	0.004	0.004	0.000	0.000	0.000	0.000
299	A	427	HOH	0	-0.015	-0.022	5.421	0.194	0.194	0.000	0.000	0.000	0.000
300	A	431	HOH	0	-0.025	-0.027	25.429	0.003	0.003	0.000	0.000	0.000	0.000
301	A	433	HOH	0	-0.011	-0.005	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	447	HOH	0	0.015	0.005	23.321	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	451	HOH	0	-0.018	-0.018	39.300	0.000	0.000	0.000	0.000	0.000	0.000
304	A	461	HOH	0	0.014	-0.001	19.736	0.001	0.001	0.000	0.000	0.000	0.000
305	A	463	HOH	0	-0.046	-0.043	26.976	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	467	HOH	0	-0.011	-0.019	30.523	0.002	0.002	0.000	0.000	0.000	0.000
307	A	470	HOH	0	-0.003	-0.001	29.984	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	479	HOH	0	0.038	0.026	23.900	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	483	HOH	0	0.012	0.015	29.375	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	495	HOH	0	-0.048	-0.040	38.711	0.000	0.000	0.000	0.000	0.000	0.000
311	A	504	HOH	0	-0.055	-0.043	13.921	0.016	0.016	0.000	0.000	0.000	0.000
312	A	517	HOH	0	-0.017	-0.001	32.828	0.000	0.000	0.000	0.000	0.000	0.000
313	A	519	HOH	0	-0.034	-0.020	28.587	0.001	0.001	0.000	0.000	0.000	0.000
314	A	520	HOH	0	-0.052	-0.032	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	528	HOH	0	-0.034	-0.025	17.017	0.000	0.000	0.000	0.000	0.000	0.000
316	A	531	HOH	0	-0.006	-0.006	8.051	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	533	HOH	0	-0.050	-0.040	32.377	0.000	0.000	0.000	0.000	0.000	0.000
318	A	534	HOH	0	-0.003	0.006	7.728	0.010	0.010	0.000	0.000	0.000	0.000
319	A	540	HOH	0	-0.018	-0.017	34.493	0.000	0.000	0.000	0.000	0.000	0.000
320	A	544	HOH	0	-0.008	-0.003	34.756	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	546	HOH	0	0.013	0.005	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.036	-0.027	11.975	0.024	0.024	0.000	0.000	0.000	0.000
323	A	559	HOH	0	-0.035	-0.021	20.377	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	570	HOH	0	-0.017	0.004	38.416	0.001	0.001	0.000	0.000	0.000	0.000
325	A	572	HOH	0	0.019	0.018	21.226	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	578	HOH	0	-0.010	-0.004	34.108	0.000	0.000	0.000	0.000	0.000	0.000
327	A	582	HOH	0	-0.046	-0.034	35.546	0.002	0.002	0.000	0.000	0.000	0.000
328	A	585	HOH	0	-0.015	-0.018	28.555	0.000	0.000	0.000	0.000	0.000	0.000
329	A	588	HOH	0	-0.036	-0.016	28.099	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	596	HOH	0	-0.028	-0.021	29.522	0.000	0.000	0.000	0.000	0.000	0.000
331	A	599	HOH	0	0.055	0.043	33.197	0.000	0.000	0.000	0.000	0.000	0.000
332	A	604	HOH	0	-0.033	-0.018	37.064	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	608	HOH	0	-0.011	-0.003	39.433	0.001	0.001	0.000	0.000	0.000	0.000
334	A	613	HOH	0	-0.034	-0.027	34.908	0.001	0.001	0.000	0.000	0.000	0.000
335	A	614	HOH	0	-0.066	-0.046	37.458	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	623	HOH	0	-0.043	-0.026	29.675	0.001	0.001	0.000	0.000	0.000	0.000
337	A	626	HOH	0	0.032	0.024	32.201	0.002	0.002	0.000	0.000	0.000	0.000
338	A	627	HOH	0	0.055	0.036	26.325	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	637	HOH	0	-0.027	-0.019	31.177	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	640	HOH	0	-0.044	-0.027	24.599	0.004	0.004	0.000	0.000	0.000	0.000
341	A	657	HOH	0	-0.038	-0.023	25.660	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	177	HOH	0	-0.043	-0.027	22.868	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)