FMO DATABASE

FMODB ID: XQNYY

Calculation Name: 3PIW-A-Xray28

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PIW

Chain ID: A

ChEMBL ID:

UniProt ID: A8E6E2

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2149741.135926
FMO2-HF: Nuclear repulsion	2072315.354851
FMO2-HF: Total energy	-77425.781075
FMO2-MP2: Total energy	-77643.570086

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
8.701	2.536	8.071	-0.05	-1.855	-0.013

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : 0.002

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	7	ILE	0	0.044	0.028	3.729	1.296	2.109	-0.017	-0.233	-0.563	-0.001
4	A	8	MET	0	0.026	0.038	6.356	0.024	0.024	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.886	0.927	10.008	0.536	0.536	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.982	0.965	12.213	0.232	0.232	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.894	0.944	14.936	0.265	0.265	0.000	0.000	0.000	0.000
8	A	12	HIS	0	-0.009	-0.012	14.355	0.003	0.003	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.109	0.060	15.461	0.024	0.024	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.963	0.989	18.239	0.176	0.176	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.031	-0.001	20.474	0.025	0.025	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.039	0.026	20.884	0.016	0.016	0.000	0.000	0.000	0.000
13	A	17	TYR	0	0.034	0.024	22.483	0.012	0.012	0.000	0.000	0.000	0.000
14	A	18	SER	0	0.016	0.012	24.416	0.015	0.015	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.010	-0.015	24.506	0.011	0.011	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.038	0.034	25.514	0.008	0.008	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.841	-0.860	28.544	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	22	SER	0	-0.067	-0.047	30.116	0.007	0.007	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.086	-0.028	28.270	0.007	0.007	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.073	0.038	32.651	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.021	0.010	35.037	0.005	0.005	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.079	0.035	36.206	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.038	0.022	32.505	0.000	0.000	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.030	0.020	38.590	0.004	0.004	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.981	0.972	41.583	0.038	0.038	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.861	-0.906	43.427	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	140	CYS	0	0.053	0.030	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.028	0.015	36.720	0.000	0.000	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.932	0.979	40.179	0.037	0.037	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.759	-0.803	41.539	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	35	ASN	0	0.104	0.042	40.435	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.008	0.031	35.988	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.953	0.990	37.789	0.034	0.034	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.069	-0.038	31.695	0.000	0.000	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.021	0.022	30.820	0.001	0.001	0.000	0.000	0.000	0.000
36	A	40	PHE	0	0.039	0.017	22.008	0.001	0.001	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.030	0.008	24.770	0.007	0.007	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.974	0.995	24.344	0.065	0.065	0.000	0.000	0.000	0.000
39	A	43	TYR	0	0.031	0.008	23.143	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.019	0.018	21.537	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.050	-0.011	17.608	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.001	0.011	18.742	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.023	-0.017	16.659	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.025	-0.035	18.750	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	ASN	0	0.050	0.029	18.064	0.015	0.015	0.000	0.000	0.000	0.000
46	A	50	SER	0	0.075	0.036	14.293	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	51	ASN	0	0.098	0.050	13.582	0.042	0.042	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.011	0.006	13.972	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.948	0.993	11.559	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	54	THR	0	0.042	0.033	9.493	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.047	0.040	11.146	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.007	-0.001	14.263	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.004	0.005	9.725	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.823	0.894	11.071	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.013	0.012	12.937	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.017	0.000	13.727	0.003	0.003	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.027	-0.006	12.206	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.856	0.917	14.298	0.197	0.197	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.013	0.011	17.469	0.019	0.019	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.035	-0.013	15.997	0.018	0.018	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.804	-0.890	17.670	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	66	HIS	0	0.009	0.022	19.345	0.018	0.018	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.014	0.005	21.500	0.015	0.015	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.788	-0.867	20.968	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.049	0.032	23.014	0.013	0.013	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.007	0.013	25.389	0.012	0.012	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.002	-0.024	26.527	0.009	0.009	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.033	0.034	26.526	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	ASN	0	0.028	0.117	28.326	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.740	-0.853	31.065	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.036	-0.017	32.969	0.006	0.006	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.059	0.001	30.782	0.005	0.005	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.012	-0.003	35.148	0.003	0.003	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.854	-0.919	37.103	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.007	-0.003	39.283	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	80	TRP	0	-0.040	-0.022	32.009	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.012	-0.017	34.132	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	82	LYS	1	1.015	1.002	33.388	0.066	0.066	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.958	0.998	30.970	0.085	0.085	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.866	0.931	29.714	0.081	0.081	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.071	0.031	28.513	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.763	-0.862	27.861	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	87	ASN	0	-0.001	0.027	25.822	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	88	PHE	0	-0.060	-0.028	24.024	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.074	0.038	23.101	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.018	0.001	22.523	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.059	-0.027	18.945	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.056	0.024	18.226	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	93	TYR	0	0.071	0.053	18.029	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.843	0.927	14.539	0.357	0.357	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.098	-0.054	13.572	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	96	THR	0	0.018	0.009	13.128	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.919	0.950	13.471	0.291	0.291	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.817	-0.905	10.226	-0.699	-0.699	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.004	-0.022	8.702	-0.608	-0.608	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.904	0.955	9.717	0.494	0.494	0.000	0.000	0.000	0.000
97	A	102	ILE	0	0.037	0.023	6.667	0.155	0.155	0.000	0.000	0.000	0.000
98	A	103	MET	0	-0.008	0.004	8.002	0.193	0.193	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.900	0.957	8.158	0.417	0.417	0.000	0.000	0.000	0.000
100	A	105	MET	0	-0.101	0.006	3.505	0.054	0.186	0.010	-0.041	-0.101	0.000
101	A	106	ARG	1	0.998	0.994	7.249	-0.581	-0.581	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.026	-0.006	11.730	0.046	0.046	0.000	0.000	0.000	0.000
103	A	108	GLN	0	-0.024	-0.022	11.383	0.010	0.010	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.008	0.006	14.993	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	THR	0	0.048	0.028	18.402	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.037	0.039	21.204	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.686	-0.840	17.010	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.741	-0.848	17.116	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	114	PHE	0	0.005	-0.007	15.868	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	115	PRO	0	0.015	0.022	17.998	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.104	0.057	20.999	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.757	0.871	17.589	0.049	0.049	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.733	-0.845	19.669	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.732	-0.818	21.061	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.023	0.002	24.116	0.000	0.000	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.016	-0.019	19.857	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.886	0.946	22.559	0.089	0.089	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.007	0.002	25.693	0.003	0.003	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.028	-0.022	26.062	0.001	0.001	0.000	0.000	0.000	0.000
120	A	125	PHE	0	0.048	0.006	23.129	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	ASN	0	0.039	0.032	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.841	0.902	30.576	0.060	0.060	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.025	0.017	28.182	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.039	0.028	30.899	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	THR	0	-0.020	-0.009	32.680	0.005	0.005	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.048	-0.007	35.176	0.004	0.004	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.007	-0.004	32.635	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.892	0.950	35.428	0.058	0.058	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.022	-0.022	38.605	0.003	0.003	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.809	0.918	40.275	0.051	0.051	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.825	-0.874	41.470	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	137	ASN	0	-0.025	-0.030	36.444	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.021	0.045	39.170	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	139	PHE	0	0.079	0.016	39.385	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.014	0.007	37.810	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	142	TRP	0	0.030	0.008	30.752	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.777	-0.869	34.252	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.028	-0.002	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.007	0.005	30.198	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.770	0.886	30.465	0.075	0.075	0.000	0.000	0.000	0.000
141	A	147	HIS	0	0.000	0.000	30.165	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.748	-0.828	29.860	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.007	-0.007	25.261	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.019	0.000	25.554	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	151	GLY	0	0.081	0.046	26.155	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	152	VAL	0	-0.035	-0.013	22.186	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.010	-0.022	20.538	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.017	-0.009	21.451	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.796	-0.897	22.647	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	156	ILE	0	-0.045	-0.001	16.467	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	157	ILE	0	-0.026	-0.015	17.771	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.046	-0.025	19.424	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	PRO	0	-0.021	0.014	17.588	0.008	0.008	0.000	0.000	0.000	0.000
154	A	160	NME	0	0.011	0.017	20.680	0.009	0.009	0.000	0.000	0.000	0.000
155	A	163	HOH	0	-0.018	-0.020	28.906	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	HOH	0	-0.040	-0.029	10.182	0.031	0.031	0.000	0.000	0.000	0.000
157	A	166	HOH	0	0.009	-0.001	21.785	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	167	HOH	0	-0.023	-0.021	16.404	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	168	HOH	0	0.048	0.038	24.241	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	HOH	0	0.021	0.014	11.554	0.005	0.005	0.000	0.000	0.000	0.000
161	A	173	HOH	0	-0.023	-0.027	14.376	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	175	HOH	0	-0.025	-0.020	22.751	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	HOH	0	-0.004	-0.001	14.124	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	182	HOH	0	-0.048	-0.033	17.864	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	183	HOH	0	-0.031	-0.024	21.568	0.004	0.004	0.000	0.000	0.000	0.000
166	A	185	HOH	0	-0.044	-0.032	10.651	0.045	0.045	0.000	0.000	0.000	0.000
167	A	186	HOH	0	-0.046	-0.027	7.557	-0.142	-0.142	0.000	0.000	0.000	0.000
168	A	189	HOH	0	0.038	0.025	16.588	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	190	HOH	0	-0.044	-0.020	18.972	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	192	HOH	0	-0.046	-0.036	22.771	0.006	0.006	0.000	0.000	0.000	0.000
171	A	193	HOH	0	-0.024	-0.015	27.789	0.000	0.000	0.000	0.000	0.000	0.000
172	A	194	HOH	0	-0.035	-0.029	24.835	0.005	0.005	0.000	0.000	0.000	0.000
173	A	195	HOH	0	-0.022	-0.024	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	196	HOH	0	-0.005	-0.007	28.168	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	HOH	0	-0.025	-0.020	7.536	0.161	0.161	0.000	0.000	0.000	0.000
176	A	198	HOH	0	0.033	0.026	23.181	0.002	0.002	0.000	0.000	0.000	0.000
177	A	199	HOH	0	-0.009	-0.009	27.418	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	200	HOH	0	-0.030	-0.024	11.796	0.010	0.010	0.000	0.000	0.000	0.000
179	A	202	HOH	0	0.009	-0.009	30.486	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	203	HOH	0	-0.050	-0.046	25.981	0.001	0.001	0.000	0.000	0.000	0.000
181	A	205	HOH	0	0.044	0.019	13.120	0.007	0.007	0.000	0.000	0.000	0.000
182	A	207	HOH	0	-0.015	-0.020	13.256	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	209	HOH	0	-0.044	-0.020	28.652	0.000	0.000	0.000	0.000	0.000	0.000
184	A	210	HOH	0	-0.029	-0.036	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	211	HOH	0	-0.048	-0.036	35.926	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	212	HOH	0	0.014	0.015	21.277	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	HOH	0	0.024	0.020	10.492	0.012	0.012	0.000	0.000	0.000	0.000
188	A	214	HOH	0	0.006	-0.004	23.512	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	215	HOH	0	0.027	0.023	20.222	0.001	0.001	0.000	0.000	0.000	0.000
190	A	216	HOH	0	-0.030	-0.021	20.587	0.003	0.003	0.000	0.000	0.000	0.000
191	A	217	HOH	0	-0.033	-0.027	24.011	0.001	0.001	0.000	0.000	0.000	0.000
192	A	218	HOH	0	-0.041	-0.027	28.422	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	221	HOH	0	-0.028	-0.017	29.656	0.003	0.003	0.000	0.000	0.000	0.000
194	A	223	HOH	0	-0.045	-0.043	25.577	0.004	0.004	0.000	0.000	0.000	0.000
195	A	224	HOH	0	-0.071	-0.043	31.742	0.002	0.002	0.000	0.000	0.000	0.000
196	A	225	HOH	0	-0.028	-0.024	19.938	0.000	0.000	0.000	0.000	0.000	0.000
197	A	229	HOH	0	-0.006	-0.011	21.679	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	231	HOH	0	0.025	0.008	8.270	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	234	HOH	0	-0.027	-0.017	21.219	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	236	HOH	0	0.018	0.000	42.786	0.000	0.000	0.000	0.000	0.000	0.000
201	A	237	HOH	0	-0.017	-0.011	11.896	0.047	0.047	0.000	0.000	0.000	0.000
202	A	238	HOH	0	0.032	0.015	41.630	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	239	HOH	0	-0.020	-0.017	29.010	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	240	HOH	0	-0.029	-0.025	44.043	0.000	0.000	0.000	0.000	0.000	0.000
205	A	243	HOH	0	-0.060	-0.050	31.776	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	244	HOH	0	0.021	0.019	18.059	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	246	HOH	0	-0.037	-0.036	23.039	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	247	HOH	0	0.035	0.034	12.885	0.006	0.006	0.000	0.000	0.000	0.000
209	A	248	HOH	0	-0.013	-0.011	33.393	0.001	0.001	0.000	0.000	0.000	0.000
210	A	249	HOH	0	-0.022	-0.021	36.634	0.000	0.000	0.000	0.000	0.000	0.000
211	A	250	HOH	0	-0.008	-0.006	25.518	0.000	0.000	0.000	0.000	0.000	0.000
212	A	251	HOH	0	-0.015	-0.021	20.852	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	252	HOH	0	0.004	0.003	30.092	0.001	0.001	0.000	0.000	0.000	0.000
214	A	253	HOH	0	0.049	0.051	34.404	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	254	HOH	0	-0.048	-0.031	30.726	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	HOH	0	0.014	0.013	19.360	0.005	0.005	0.000	0.000	0.000	0.000
217	A	256	HOH	0	-0.020	-0.045	26.901	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	257	HOH	0	-0.079	-0.082	34.480	0.002	0.002	0.000	0.000	0.000	0.000
219	A	262	HOH	0	-0.033	-0.034	40.656	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	263	HOH	0	-0.057	-0.051	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	265	HOH	0	0.031	0.008	31.391	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	266	HOH	0	0.012	0.004	20.222	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	268	HOH	0	-0.009	-0.006	15.467	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	269	HOH	0	-0.062	-0.049	45.791	0.001	0.001	0.000	0.000	0.000	0.000
225	A	270	HOH	0	-0.039	-0.026	40.233	0.001	0.001	0.000	0.000	0.000	0.000
226	A	274	HOH	0	-0.006	-0.005	33.028	0.002	0.002	0.000	0.000	0.000	0.000
227	A	276	HOH	0	-0.027	-0.028	22.903	0.001	0.001	0.000	0.000	0.000	0.000
228	A	277	HOH	0	-0.028	-0.020	17.862	0.008	0.008	0.000	0.000	0.000	0.000
229	A	278	HOH	0	0.042	0.033	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	280	HOH	0	-0.003	-0.006	23.025	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	285	HOH	0	0.041	0.036	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	287	HOH	0	-0.022	-0.013	26.574	0.004	0.004	0.000	0.000	0.000	0.000
233	A	288	HOH	0	0.002	-0.008	28.734	0.000	0.000	0.000	0.000	0.000	0.000
234	A	291	HOH	0	0.039	0.028	29.714	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	292	HOH	0	-0.011	0.013	29.366	0.003	0.003	0.000	0.000	0.000	0.000
236	A	293	HOH	0	-0.048	-0.041	20.632	0.002	0.002	0.000	0.000	0.000	0.000
237	A	294	HOH	0	0.016	0.011	17.798	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	295	HOH	0	-0.048	-0.044	46.022	0.000	0.000	0.000	0.000	0.000	0.000
239	A	296	HOH	0	0.015	0.007	29.771	0.001	0.001	0.000	0.000	0.000	0.000
240	A	309	HOH	0	0.023	0.014	9.714	0.055	0.055	0.000	0.000	0.000	0.000
241	A	325	HOH	0	-0.012	-0.023	21.425	0.002	0.002	0.000	0.000	0.000	0.000
242	A	327	HOH	0	-0.001	-0.003	29.964	0.004	0.004	0.000	0.000	0.000	0.000
243	A	330	HOH	0	-0.004	-0.009	8.684	0.057	0.057	0.000	0.000	0.000	0.000
244	A	337	HOH	0	-0.037	-0.039	20.563	0.001	0.001	0.000	0.000	0.000	0.000
245	A	346	HOH	0	0.021	0.021	43.287	0.000	0.000	0.000	0.000	0.000	0.000
246	A	347	HOH	0	-0.025	-0.017	21.773	0.007	0.007	0.000	0.000	0.000	0.000
247	A	348	HOH	0	-0.018	-0.019	17.136	0.001	0.001	0.000	0.000	0.000	0.000
248	A	352	HOH	0	-0.037	-0.026	31.974	0.003	0.003	0.000	0.000	0.000	0.000
249	A	374	HOH	0	0.006	0.011	35.766	0.001	0.001	0.000	0.000	0.000	0.000
250	A	375	HOH	0	0.011	-0.004	35.915	0.001	0.001	0.000	0.000	0.000	0.000
251	A	379	HOH	0	0.047	0.035	33.683	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	380	HOH	0	-0.007	-0.010	27.628	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	382	HOH	0	-0.011	-0.010	18.979	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	393	HOH	0	-0.079	-0.064	38.161	0.001	0.001	0.000	0.000	0.000	0.000
255	A	395	HOH	0	-0.003	-0.011	24.620	0.003	0.003	0.000	0.000	0.000	0.000
256	A	396	HOH	0	-0.030	-0.013	38.962	0.000	0.000	0.000	0.000	0.000	0.000
257	A	397	HOH	0	-0.016	-0.010	46.158	0.001	0.001	0.000	0.000	0.000	0.000
258	A	398	HOH	0	0.006	0.009	15.127	0.004	0.004	0.000	0.000	0.000	0.000
259	A	399	HOH	0	-0.020	-0.015	7.480	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	400	HOH	0	0.046	0.030	17.511	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	401	HOH	0	-0.008	-0.006	20.984	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	403	HOH	0	-0.009	-0.009	41.351	0.000	0.000	0.000	0.000	0.000	0.000
263	A	405	HOH	0	0.005	0.005	36.455	0.001	0.001	0.000	0.000	0.000	0.000
264	A	407	HOH	0	-0.043	-0.038	41.744	0.000	0.000	0.000	0.000	0.000	0.000
265	A	409	HOH	0	-0.039	-0.028	15.201	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	410	HOH	0	-0.005	-0.009	20.400	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	411	HOH	0	-0.014	-0.018	28.169	0.000	0.000	0.000	0.000	0.000	0.000
268	A	412	HOH	0	0.005	0.009	24.815	0.001	0.001	0.000	0.000	0.000	0.000
269	A	413	HOH	0	-0.003	-0.008	21.142	0.001	0.001	0.000	0.000	0.000	0.000
270	A	415	HOH	0	0.004	0.010	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	416	HOH	0	0.015	0.004	20.411	0.000	0.000	0.000	0.000	0.000	0.000
272	A	417	HOH	0	-0.034	-0.024	18.556	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	419	HOH	0	-0.062	-0.035	31.412	0.001	0.001	0.000	0.000	0.000	0.000
274	A	420	HOH	0	-0.036	-0.023	7.902	0.124	0.124	0.000	0.000	0.000	0.000
275	A	422	HOH	0	0.028	0.020	12.930	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	423	HOH	0	-0.027	-0.019	16.087	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	425	HOH	0	0.043	0.033	3.748	0.538	0.678	0.002	-0.079	-0.063	0.000
278	A	427	HOH	0	-0.014	-0.014	16.046	0.013	0.013	0.000	0.000	0.000	0.000
279	A	428	HOH	0	-0.003	-0.003	7.020	0.156	0.156	0.000	0.000	0.000	0.000
280	A	429	HOH	0	-0.051	-0.029	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	432	HOH	0	-0.033	-0.021	22.012	0.000	0.000	0.000	0.000	0.000	0.000
282	A	435	HOH	0	0.030	0.012	18.394	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	437	HOH	0	0.003	0.003	6.429	0.069	0.069	0.000	0.000	0.000	0.000
284	A	438	HOH	0	-0.029	-0.036	10.097	0.042	0.042	0.000	0.000	0.000	0.000
285	A	439	HOH	0	-0.006	-0.013	15.690	0.013	0.013	0.000	0.000	0.000	0.000
286	A	440	HOH	0	-0.018	-0.036	6.049	0.014	0.014	0.000	0.000	0.000	0.000
287	A	445	HOH	0	0.013	0.004	39.705	0.000	0.000	0.000	0.000	0.000	0.000
288	A	448	HOH	0	-0.050	-0.051	40.202	0.001	0.001	0.000	0.000	0.000	0.000
289	A	454	HOH	0	-0.021	-0.012	15.365	0.001	0.001	0.000	0.000	0.000	0.000
290	A	456	HOH	0	0.068	0.056	13.596	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	458	HOH	0	-0.044	-0.034	33.293	0.002	0.002	0.000	0.000	0.000	0.000
292	A	460	HOH	0	-0.007	-0.008	44.932	0.001	0.001	0.000	0.000	0.000	0.000
293	A	462	HOH	0	-0.012	-0.002	14.743	0.006	0.006	0.000	0.000	0.000	0.000
294	A	464	HOH	0	-0.024	-0.018	20.285	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	466	HOH	0	-0.044	-0.026	27.024	0.003	0.003	0.000	0.000	0.000	0.000
296	A	468	HOH	0	-0.025	-0.014	22.202	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	470	HOH	0	-0.041	-0.027	34.568	0.000	0.000	0.000	0.000	0.000	0.000
298	A	478	HOH	0	0.022	0.009	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	480	HOH	0	0.023	0.012	28.698	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	481	HOH	0	-0.018	0.014	2.464	5.760	-1.490	8.076	0.303	-1.128	-0.012
301	A	483	HOH	0	-0.012	-0.002	11.648	0.005	0.005	0.000	0.000	0.000	0.000
302	A	485	HOH	0	0.004	-0.009	33.440	0.003	0.003	0.000	0.000	0.000	0.000
303	A	487	HOH	0	0.020	0.010	40.386	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	499	HOH	0	-0.040	-0.028	40.565	0.001	0.001	0.000	0.000	0.000	0.000
305	A	519	HOH	0	-0.041	-0.041	13.804	0.016	0.016	0.000	0.000	0.000	0.000
306	A	529	HOH	0	0.024	0.022	15.959	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	531	HOH	0	0.009	0.006	28.707	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	532	HOH	0	0.049	0.042	16.531	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	533	HOH	0	0.001	-0.006	35.916	0.001	0.001	0.000	0.000	0.000	0.000
310	A	534	HOH	0	-0.015	0.011	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	535	HOH	0	-0.011	-0.026	35.378	0.001	0.001	0.000	0.000	0.000	0.000
312	A	536	HOH	0	-0.053	-0.038	45.174	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	537	HOH	0	0.014	-0.006	20.200	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	538	HOH	0	-0.029	-0.042	35.109	0.000	0.000	0.000	0.000	0.000	0.000
315	A	540	HOH	0	-0.024	-0.023	19.979	0.001	0.001	0.000	0.000	0.000	0.000
316	A	542	HOH	0	0.010	0.015	30.415	0.000	0.000	0.000	0.000	0.000	0.000
317	A	545	HOH	0	0.051	0.023	37.047	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	546	HOH	0	-0.005	-0.016	23.321	0.000	0.000	0.000	0.000	0.000	0.000
319	A	547	HOH	0	-0.001	-0.011	9.205	0.068	0.068	0.000	0.000	0.000	0.000
320	A	548	HOH	0	0.007	0.019	36.483	0.002	0.002	0.000	0.000	0.000	0.000
321	A	549	HOH	0	-0.082	-0.082	31.216	0.001	0.001	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.040	-0.030	23.032	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	551	HOH	0	-0.001	0.006	35.781	0.001	0.001	0.000	0.000	0.000	0.000
324	A	552	HOH	0	-0.057	-0.064	31.301	0.001	0.001	0.000	0.000	0.000	0.000
325	A	553	HOH	0	-0.017	-0.025	6.418	0.058	0.058	0.000	0.000	0.000	0.000
326	A	555	HOH	0	0.017	0.013	15.793	0.003	0.003	0.000	0.000	0.000	0.000
327	A	556	HOH	0	-0.015	-0.043	43.561	0.000	0.000	0.000	0.000	0.000	0.000
328	A	557	HOH	0	0.000	-0.009	39.209	0.001	0.001	0.000	0.000	0.000	0.000
329	A	559	HOH	0	-0.025	-0.035	15.259	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	560	HOH	0	0.032	0.017	15.852	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	561	HOH	0	-0.026	-0.008	41.453	0.000	0.000	0.000	0.000	0.000	0.000
332	A	564	HOH	0	0.023	0.015	41.406	0.001	0.001	0.000	0.000	0.000	0.000
333	A	565	HOH	0	0.026	-0.001	37.374	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)