FMO DATABASE

FMODB ID: P5J8Z

Calculation Name: 2EW0-A-Xray19

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 2EW0

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FF54

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2257235.189039
FMO2-HF: Nuclear repulsion	2177434.039282
FMO2-HF: Total energy	-79801.149757
FMO2-MP2: Total energy	-80028.793588

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:4:ACE)

Summations of interaction energy for fragment #1(A:4:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.688	0.086999999999998	-0.009	-0.372	-0.393	0

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.023

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	6	LEU	0	0.004	0.010	3.854	0.881	1.656	-0.009	-0.372	-0.393
4	A	7	THR	0	0.035	0.015	6.307	0.207	0.207	0.000	0.000	0.000
5	A	8	HIS	0	0.028	0.036	8.086	0.089	0.089	0.000	0.000	0.000
6	A	9	ARG	1	0.883	0.954	8.229	0.408	0.408	0.000	0.000	0.000
7	A	10	CYS	0	-0.023	-0.021	11.515	0.006	0.006	0.000	0.000	0.000
8	A	11	LEU	0	0.005	0.019	13.479	-0.011	-0.011	0.000	0.000	0.000
9	A	12	ILE	0	-0.003	-0.016	16.142	0.037	0.037	0.000	0.000	0.000
10	A	13	ALA	0	0.030	0.023	19.521	-0.013	-0.013	0.000	0.000	0.000
11	A	14	PRO	0	0.034	0.022	21.220	0.017	0.017	0.000	0.000	0.000
12	A	15	PRO	0	0.010	0.014	23.634	0.005	0.005	0.000	0.000	0.000
13	A	16	GLU	-1	-0.845	-0.927	25.069	-0.129	-0.129	0.000	0.000	0.000
14	A	17	MET	0	-0.042	0.007	21.876	0.006	0.006	0.000	0.000	0.000
15	A	18	ALA	0	-0.006	-0.020	26.814	0.008	0.008	0.000	0.000	0.000
16	A	19	ASP	-1	-0.853	-0.932	25.361	-0.144	-0.144	0.000	0.000	0.000
17	A	20	ASP	-1	-0.895	-0.953	28.164	-0.104	-0.104	0.000	0.000	0.000
18	A	21	PHE	0	-0.014	0.001	25.281	0.005	0.005	0.000	0.000	0.000
19	A	22	PHE	0	0.006	-0.008	21.744	-0.002	-0.002	0.000	0.000	0.000
20	A	23	ALA	0	0.041	0.056	24.724	-0.007	-0.007	0.000	0.000	0.000
21	A	24	ASN	0	0.007	-0.012	26.477	0.005	0.005	0.000	0.000	0.000
22	A	25	THR	0	-0.046	-0.022	22.884	0.000	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.005	0.004	19.527	-0.010	-0.010	0.000	0.000	0.000
24	A	27	ILE	0	-0.040	-0.022	17.036	0.014	0.014	0.000	0.000	0.000
25	A	28	TYR	0	0.020	0.001	13.926	-0.036	-0.036	0.000	0.000	0.000
26	A	29	LEU	0	0.008	-0.003	10.976	0.003	0.003	0.000	0.000	0.000
27	A	30	ALA	0	0.031	0.012	11.897	0.006	0.006	0.000	0.000	0.000
28	A	31	ARG	1	0.921	0.961	10.127	0.316	0.316	0.000	0.000	0.000
29	A	32	HIS	0	0.031	0.026	7.609	-0.324	-0.324	0.000	0.000	0.000
30	A	33	ASP	-1	-0.794	-0.887	6.658	-0.828	-0.828	0.000	0.000	0.000
31	A	34	GLU	-1	-0.937	-0.972	8.081	-0.357	-0.357	0.000	0.000	0.000
32	A	35	GLU	-1	-1.023	-1.025	10.127	-0.145	-0.145	0.000	0.000	0.000
33	A	36	GLY	0	-0.050	-0.012	11.609	0.076	0.076	0.000	0.000	0.000
34	A	37	ALA	0	0.009	0.003	11.106	-0.138	-0.138	0.000	0.000	0.000
35	A	38	GLN	0	-0.019	-0.024	12.679	0.054	0.054	0.000	0.000	0.000
36	A	39	GLY	0	-0.003	-0.007	14.138	-0.029	-0.029	0.000	0.000	0.000
37	A	40	ILE	0	-0.015	0.005	16.398	0.023	0.023	0.000	0.000	0.000
38	A	41	ILE	0	-0.030	-0.008	19.474	-0.005	-0.005	0.000	0.000	0.000
39	A	42	ILE	0	-0.020	-0.012	19.418	0.015	0.015	0.000	0.000	0.000
40	A	43	ASN	0	-0.025	-0.040	22.799	0.004	0.004	0.000	0.000	0.000
41	A	44	ARG	1	0.847	0.936	25.797	0.112	0.112	0.000	0.000	0.000
42	A	45	PRO	0	0.024	0.009	28.199	-0.002	-0.002	0.000	0.000	0.000
43	A	46	ALA	0	-0.038	-0.032	30.673	-0.002	-0.002	0.000	0.000	0.000
44	A	47	GLY	0	-0.039	-0.002	32.340	0.001	0.001	0.000	0.000	0.000
45	A	48	ILE	0	-0.035	-0.019	33.566	0.002	0.002	0.000	0.000	0.000
46	A	49	GLN	0	0.020	0.004	34.575	0.002	0.002	0.000	0.000	0.000
47	A	50	ILE	0	-0.005	-0.006	31.893	-0.001	-0.001	0.000	0.000	0.000
48	A	51	LYS	1	0.900	0.956	34.926	0.019	0.019	0.000	0.000	0.000
49	A	52	GLU	-1	-0.856	-0.911	37.879	-0.034	-0.034	0.000	0.000	0.000
50	A	53	LEU	0	0.036	0.026	30.892	-0.001	-0.001	0.000	0.000	0.000
51	A	54	LEU	0	-0.008	-0.016	33.278	0.000	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.003	0.004	36.210	0.001	0.001	0.000	0.000	0.000
53	A	56	ASP	-1	-0.848	-0.915	37.144	-0.033	-0.033	0.000	0.000	0.000
54	A	57	LEU	0	-0.117	-0.040	32.236	-0.001	-0.001	0.000	0.000	0.000
55	A	58	ASP	-1	-0.919	-0.945	36.551	-0.023	-0.023	0.000	0.000	0.000
56	A	59	ILE	0	-0.065	-0.020	34.407	0.002	0.002	0.000	0.000	0.000
57	A	60	ASP	-1	-0.946	-0.977	38.742	-0.014	-0.014	0.000	0.000	0.000
58	A	61	ALA	0	0.015	-0.025	38.483	0.001	0.001	0.000	0.000	0.000
59	A	62	ASP	-1	-0.820	-0.894	40.395	-0.014	-0.014	0.000	0.000	0.000
60	A	63	ASN	0	-0.061	-0.017	42.260	0.000	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.033	0.054	35.916	0.001	0.001	0.000	0.000	0.000
62	A	65	ASN	0	-0.028	-0.021	36.336	-0.001	-0.001	0.000	0.000	0.000
63	A	66	PRO	0	-0.016	-0.006	36.413	-0.002	-0.002	0.000	0.000	0.000
64	A	67	HIS	1	0.803	0.904	28.731	0.033	0.033	0.000	0.000	0.000
65	A	68	GLU	-1	-0.792	-0.871	31.334	-0.039	-0.039	0.000	0.000	0.000
66	A	69	VAL	0	0.040	0.053	29.963	0.000	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.055	-0.025	24.814	-0.002	-0.002	0.000	0.000	0.000
68	A	71	GLN	0	0.094	0.065	27.431	-0.008	-0.008	0.000	0.000	0.000
69	A	72	GLY	0	0.018	-0.002	23.614	-0.005	-0.005	0.000	0.000	0.000
70	A	73	GLY	0	0.024	0.005	22.337	-0.021	-0.021	0.000	0.000	0.000
71	A	74	PRO	0	-0.006	0.015	23.346	0.013	0.013	0.000	0.000	0.000
72	A	75	LEU	0	-0.052	-0.016	21.668	0.009	0.009	0.000	0.000	0.000
73	A	76	ARG	1	0.818	0.875	24.958	0.093	0.093	0.000	0.000	0.000
74	A	77	PRO	0	0.061	0.039	26.846	0.000	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.733	-0.859	29.037	-0.073	-0.073	0.000	0.000	0.000
76	A	79	ALA	0	-0.043	-0.007	24.892	0.006	0.006	0.000	0.000	0.000
77	A	80	GLY	0	0.068	0.043	26.155	-0.005	-0.005	0.000	0.000	0.000
78	A	81	PHE	0	-0.050	-0.029	20.889	-0.003	-0.003	0.000	0.000	0.000
79	A	82	VAL	0	0.041	0.026	23.326	-0.001	-0.001	0.000	0.000	0.000
80	A	83	LEU	0	-0.031	-0.008	18.237	0.001	0.001	0.000	0.000	0.000
81	A	84	HIS	0	0.057	0.038	20.805	-0.002	-0.002	0.000	0.000	0.000
82	A	85	THR	0	-0.024	-0.030	20.445	0.006	0.006	0.000	0.000	0.000
83	A	86	GLY	0	0.000	0.017	21.008	-0.001	-0.001	0.000	0.000	0.000
84	A	87	GLN	0	0.016	0.002	19.661	-0.003	-0.003	0.000	0.000	0.000
85	A	88	PRO	0	0.060	0.038	17.643	-0.010	-0.010	0.000	0.000	0.000
86	A	89	THR	0	-0.052	-0.045	20.439	0.002	0.002	0.000	0.000	0.000
87	A	90	TRP	0	0.012	0.015	23.520	-0.001	-0.001	0.000	0.000	0.000
88	A	91	HIS	0	-0.002	-0.026	24.132	0.008	0.008	0.000	0.000	0.000
89	A	92	SER	0	-0.067	-0.029	22.640	0.001	0.001	0.000	0.000	0.000
90	A	93	SER	0	-0.029	-0.019	20.423	-0.005	-0.005	0.000	0.000	0.000
91	A	94	ILE	0	0.000	-0.002	13.932	0.013	0.013	0.000	0.000	0.000
92	A	95	ALA	0	0.023	0.007	14.257	-0.013	-0.013	0.000	0.000	0.000
93	A	96	VAL	0	-0.052	-0.013	11.655	0.008	0.008	0.000	0.000	0.000
94	A	97	GLY	0	0.059	0.002	10.539	0.018	0.018	0.000	0.000	0.000
95	A	98	GLU	-1	-0.941	-0.952	12.159	0.140	0.140	0.000	0.000	0.000
96	A	99	ASN	0	-0.049	-0.021	14.654	-0.040	-0.040	0.000	0.000	0.000
97	A	100	VAL	0	0.075	0.047	15.755	-0.015	-0.015	0.000	0.000	0.000
98	A	101	CYS	0	-0.043	-0.009	15.843	0.015	0.015	0.000	0.000	0.000
99	A	102	ILE	0	0.021	0.009	16.316	-0.015	-0.015	0.000	0.000	0.000
100	A	103	THR	0	-0.011	-0.030	19.034	0.008	0.008	0.000	0.000	0.000
101	A	104	THR	0	-0.049	-0.037	21.467	-0.006	-0.006	0.000	0.000	0.000
102	A	105	SER	0	-0.059	-0.026	24.029	-0.001	-0.001	0.000	0.000	0.000
103	A	106	LYS	1	0.968	0.948	26.771	0.023	0.023	0.000	0.000	0.000
104	A	107	ASP	-1	-0.645	-0.777	28.058	-0.002	-0.002	0.000	0.000	0.000
105	A	108	ILE	0	-0.007	-0.006	25.348	0.001	0.001	0.000	0.000	0.000
106	A	109	LEU	0	-0.007	-0.007	29.063	-0.001	-0.001	0.000	0.000	0.000
107	A	110	ASP	-1	-0.781	-0.876	31.466	-0.010	-0.010	0.000	0.000	0.000
108	A	111	ALA	0	-0.028	-0.009	30.939	0.001	0.001	0.000	0.000	0.000
109	A	112	ILE	0	-0.014	-0.013	28.537	0.001	0.001	0.000	0.000	0.000
110	A	113	ALA	0	0.013	0.018	32.811	0.000	0.000	0.000	0.000	0.000
111	A	114	HIS	0	-0.074	-0.019	36.079	0.001	0.001	0.000	0.000	0.000
112	A	115	ASN	0	-0.010	0.011	35.167	0.000	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.820	-0.883	34.384	0.010	0.010	0.000	0.000	0.000
114	A	117	GLY	0	0.028	0.011	31.239	-0.001	-0.001	0.000	0.000	0.000
115	A	118	VAL	0	0.045	0.034	27.222	0.002	0.002	0.000	0.000	0.000
116	A	119	GLY	0	-0.014	0.013	27.071	0.002	0.002	0.000	0.000	0.000
117	A	120	ARG	1	0.849	0.898	24.652	-0.013	-0.013	0.000	0.000	0.000
118	A	121	TYR	0	0.021	0.010	25.029	0.003	0.003	0.000	0.000	0.000
119	A	122	GLN	0	0.031	0.016	23.591	-0.005	-0.005	0.000	0.000	0.000
120	A	123	ILE	0	0.031	0.022	24.850	0.000	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.017	-0.006	23.597	-0.001	-0.001	0.000	0.000	0.000
122	A	125	LEU	0	0.038	0.024	25.660	0.000	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.012	0.016	25.389	-0.003	-0.003	0.000	0.000	0.000
124	A	127	TYR	0	-0.064	-0.032	19.161	-0.004	-0.004	0.000	0.000	0.000
125	A	128	ALA	0	0.016	0.009	18.989	0.008	0.008	0.000	0.000	0.000
126	A	129	SER	0	-0.001	-0.003	17.400	-0.028	-0.028	0.000	0.000	0.000
127	A	130	TRP	0	-0.055	-0.015	14.990	0.008	0.008	0.000	0.000	0.000
128	A	131	GLY	0	0.047	0.021	15.837	-0.017	-0.017	0.000	0.000	0.000
129	A	132	LYS	1	0.985	0.971	13.755	0.346	0.346	0.000	0.000	0.000
130	A	133	ASN	0	-0.064	-0.038	12.670	-0.017	-0.017	0.000	0.000	0.000
131	A	134	GLN	0	-0.002	0.022	13.975	0.017	0.017	0.000	0.000	0.000
132	A	135	LEU	0	0.016	0.011	11.104	0.027	0.027	0.000	0.000	0.000
133	A	136	GLU	-1	-0.751	-0.875	9.878	-0.967	-0.967	0.000	0.000	0.000
134	A	137	ASP	-1	-0.861	-0.927	12.712	-0.327	-0.327	0.000	0.000	0.000
135	A	138	GLU	-1	-0.738	-0.869	16.363	-0.265	-0.265	0.000	0.000	0.000
136	A	139	ILE	0	0.001	0.005	11.886	0.032	0.032	0.000	0.000	0.000
137	A	140	ALA	0	-0.044	-0.001	15.483	0.040	0.040	0.000	0.000	0.000
138	A	141	ARG	1	0.807	0.925	16.560	0.293	0.293	0.000	0.000	0.000
139	A	142	GLY	0	-0.005	0.003	18.663	0.028	0.028	0.000	0.000	0.000
140	A	143	ASP	-1	-0.829	-0.903	19.324	-0.202	-0.202	0.000	0.000	0.000
141	A	144	TRP	0	0.002	-0.024	16.426	0.020	0.020	0.000	0.000	0.000
142	A	145	LEU	0	-0.013	0.007	17.453	-0.008	-0.008	0.000	0.000	0.000
143	A	146	ILE	0	0.006	-0.010	11.459	-0.027	-0.027	0.000	0.000	0.000
144	A	147	CYS	0	-0.005	0.007	14.697	0.032	0.032	0.000	0.000	0.000
145	A	148	ASP	-1	-0.834	-0.898	11.726	-0.112	-0.112	0.000	0.000	0.000
146	A	149	ALA	0	0.017	0.033	13.501	0.008	0.008	0.000	0.000	0.000
147	A	150	ASP	-1	-0.802	-0.875	15.543	-0.007	-0.007	0.000	0.000	0.000
148	A	151	MET	0	0.011	-0.006	18.310	-0.012	-0.012	0.000	0.000	0.000
149	A	152	ASP	-1	-0.803	-0.889	21.496	-0.013	-0.013	0.000	0.000	0.000
150	A	153	LEU	0	-0.023	-0.019	18.530	-0.006	-0.006	0.000	0.000	0.000
151	A	154	ILE	0	-0.024	0.002	17.034	-0.009	-0.009	0.000	0.000	0.000
152	A	155	PHE	0	-0.057	-0.029	20.740	-0.001	-0.001	0.000	0.000	0.000
153	A	156	ASN	0	-0.012	-0.004	24.790	0.001	0.001	0.000	0.000	0.000
154	A	157	LEU	0	-0.009	0.008	24.573	0.002	0.002	0.000	0.000	0.000
155	A	158	PRO	0	0.065	0.049	27.784	-0.004	-0.004	0.000	0.000	0.000
156	A	159	TYR	0	0.017	-0.027	26.970	-0.003	-0.003	0.000	0.000	0.000
157	A	160	ASP	-1	-0.861	-0.915	28.167	-0.053	-0.053	0.000	0.000	0.000
158	A	161	ASP	-1	-0.772	-0.858	29.284	-0.044	-0.044	0.000	0.000	0.000
159	A	162	ARG	1	0.775	0.882	23.940	0.058	0.058	0.000	0.000	0.000
160	A	163	TRP	0	-0.033	-0.010	23.989	0.000	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.795	-0.886	24.483	-0.070	-0.070	0.000	0.000	0.000
162	A	165	ALA	0	-0.013	-0.001	24.593	0.000	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.048	0.022	19.982	0.003	0.003	0.000	0.000	0.000
164	A	167	TYR	0	0.011	0.003	20.805	-0.002	-0.002	0.000	0.000	0.000
165	A	168	LYS	1	0.909	0.941	22.867	0.053	0.053	0.000	0.000	0.000
166	A	169	LYS	1	0.798	0.869	16.927	0.055	0.055	0.000	0.000	0.000
167	A	170	ILE	0	0.009	0.030	18.266	0.006	0.006	0.000	0.000	0.000
168	A	171	GLY	0	-0.015	-0.030	19.657	0.003	0.003	0.000	0.000	0.000
169	A	172	VAL	0	-0.075	0.008	19.106	0.012	0.012	0.000	0.000	0.000
170	A	173	ASP	-1	-0.836	-0.902	16.702	-0.037	-0.037	0.000	0.000	0.000
171	A	174	ARG	1	0.920	0.961	16.922	0.122	0.122	0.000	0.000	0.000
172	A	175	THR	0	-0.033	-0.019	20.750	0.001	0.001	0.000	0.000	0.000
173	A	176	TRP	0	0.017	0.022	21.458	-0.010	-0.010	0.000	0.000	0.000
174	A	177	LEU	0	-0.010	0.000	24.567	0.007	0.007	0.000	0.000	0.000
175	A	178	ALA	0	0.015	0.013	26.430	-0.004	-0.004	0.000	0.000	0.000
176	A	179	SER	0	-0.029	-0.032	27.848	0.004	0.004	0.000	0.000	0.000
177	A	180	NME	0	0.015	0.031	30.484	-0.002	-0.002	0.000	0.000	0.000
178	A	221	SO4	-2	-1.745	-1.857	29.600	-0.027	-0.027	0.000	0.000	0.000
179	A	222	SO4	-2	-1.645	-1.810	29.293	-0.034	-0.034	0.000	0.000	0.000
180	A	223	HOH	0	0.006	-0.002	27.814	0.000	0.000	0.000	0.000	0.000
181	A	224	HOH	0	0.009	-0.010	24.732	0.003	0.003	0.000	0.000	0.000
182	A	225	HOH	0	-0.038	-0.034	34.144	0.001	0.001	0.000	0.000	0.000
183	A	226	HOH	0	-0.015	-0.013	27.548	-0.003	-0.003	0.000	0.000	0.000
184	A	227	HOH	0	-0.071	-0.047	39.092	0.000	0.000	0.000	0.000	0.000
185	A	228	HOH	0	-0.008	-0.007	33.763	0.000	0.000	0.000	0.000	0.000
186	A	229	HOH	0	-0.011	-0.022	25.202	0.003	0.003	0.000	0.000	0.000
187	A	230	HOH	0	-0.039	-0.027	25.513	-0.002	-0.002	0.000	0.000	0.000
188	A	231	HOH	0	0.026	0.016	30.979	0.000	0.000	0.000	0.000	0.000
189	A	232	HOH	0	-0.033	-0.015	37.241	0.001	0.001	0.000	0.000	0.000
190	A	233	HOH	0	-0.008	-0.010	28.881	-0.003	-0.003	0.000	0.000	0.000
191	A	235	HOH	0	-0.050	-0.030	34.820	-0.001	-0.001	0.000	0.000	0.000
192	A	236	HOH	0	-0.008	0.001	21.814	-0.004	-0.004	0.000	0.000	0.000
193	A	237	HOH	0	-0.075	-0.056	37.250	0.001	0.001	0.000	0.000	0.000
194	A	238	HOH	0	-0.013	-0.019	22.989	-0.002	-0.002	0.000	0.000	0.000
195	A	239	HOH	0	-0.042	-0.025	37.527	0.000	0.000	0.000	0.000	0.000
196	A	241	HOH	0	0.018	0.022	28.229	-0.003	-0.003	0.000	0.000	0.000
197	A	242	HOH	0	-0.026	-0.034	38.234	0.000	0.000	0.000	0.000	0.000
198	A	243	HOH	0	-0.052	-0.040	30.388	0.001	0.001	0.000	0.000	0.000
199	A	244	HOH	0	-0.008	-0.005	25.751	0.002	0.002	0.000	0.000	0.000
200	A	245	HOH	0	0.014	0.008	32.637	0.000	0.000	0.000	0.000	0.000
201	A	246	HOH	0	0.036	0.033	26.860	-0.003	-0.003	0.000	0.000	0.000
202	A	247	HOH	0	0.002	-0.005	32.930	0.000	0.000	0.000	0.000	0.000
203	A	248	HOH	0	-0.018	-0.013	28.426	-0.002	-0.002	0.000	0.000	0.000
204	A	250	HOH	0	-0.053	-0.035	28.364	0.001	0.001	0.000	0.000	0.000
205	A	251	HOH	0	-0.043	-0.031	23.898	0.002	0.002	0.000	0.000	0.000
206	A	252	HOH	0	-0.003	-0.015	26.243	-0.001	-0.001	0.000	0.000	0.000
207	A	253	HOH	0	-0.031	-0.023	32.294	0.001	0.001	0.000	0.000	0.000
208	A	254	HOH	0	0.017	0.013	14.990	-0.008	-0.008	0.000	0.000	0.000
209	A	255	HOH	0	-0.009	-0.001	25.032	-0.002	-0.002	0.000	0.000	0.000
210	A	256	HOH	0	0.034	0.023	28.206	-0.001	-0.001	0.000	0.000	0.000
211	A	257	HOH	0	-0.021	-0.027	27.359	-0.002	-0.002	0.000	0.000	0.000
212	A	258	HOH	0	-0.011	-0.003	12.544	0.009	0.009	0.000	0.000	0.000
213	A	260	HOH	0	-0.051	-0.046	16.586	0.007	0.007	0.000	0.000	0.000
214	A	261	HOH	0	0.001	-0.007	14.955	-0.004	-0.004	0.000	0.000	0.000
215	A	262	HOH	0	-0.048	-0.035	34.281	0.000	0.000	0.000	0.000	0.000
216	A	263	HOH	0	-0.037	-0.025	34.737	-0.002	-0.002	0.000	0.000	0.000
217	A	264	HOH	0	0.032	0.027	29.674	-0.003	-0.003	0.000	0.000	0.000
218	A	266	HOH	0	0.000	-0.006	39.803	-0.001	-0.001	0.000	0.000	0.000
219	A	267	HOH	0	-0.027	-0.020	36.658	0.001	0.001	0.000	0.000	0.000
220	A	268	HOH	0	0.038	0.024	16.055	-0.009	-0.009	0.000	0.000	0.000
221	A	269	HOH	0	-0.054	-0.044	27.914	0.001	0.001	0.000	0.000	0.000
222	A	270	HOH	0	0.003	-0.007	29.064	0.000	0.000	0.000	0.000	0.000
223	A	271	HOH	0	-0.029	-0.020	21.274	-0.004	-0.004	0.000	0.000	0.000
224	A	272	HOH	0	-0.024	-0.018	21.964	0.003	0.003	0.000	0.000	0.000
225	A	274	HOH	0	-0.033	-0.030	22.708	0.005	0.005	0.000	0.000	0.000
226	A	275	HOH	0	-0.023	-0.017	16.776	-0.013	-0.013	0.000	0.000	0.000
227	A	276	HOH	0	-0.026	-0.022	14.823	0.009	0.009	0.000	0.000	0.000
228	A	277	HOH	0	-0.039	-0.021	26.134	0.003	0.003	0.000	0.000	0.000
229	A	278	HOH	0	-0.003	-0.011	39.872	0.000	0.000	0.000	0.000	0.000
230	A	279	HOH	0	0.016	0.016	21.911	0.001	0.001	0.000	0.000	0.000
231	A	283	HOH	0	0.062	0.036	24.753	0.000	0.000	0.000	0.000	0.000
232	A	284	HOH	0	-0.040	-0.025	30.808	0.001	0.001	0.000	0.000	0.000
233	A	286	HOH	0	-0.015	-0.011	30.546	-0.001	-0.001	0.000	0.000	0.000
234	A	287	HOH	0	-0.007	-0.010	21.160	0.002	0.002	0.000	0.000	0.000
235	A	288	HOH	0	0.016	0.029	27.977	0.002	0.002	0.000	0.000	0.000
236	A	289	HOH	0	-0.013	-0.010	27.184	0.000	0.000	0.000	0.000	0.000
237	A	290	HOH	0	-0.049	-0.041	28.451	0.001	0.001	0.000	0.000	0.000
238	A	291	HOH	0	-0.001	-0.007	11.935	-0.018	-0.018	0.000	0.000	0.000
239	A	292	HOH	0	-0.047	-0.036	17.564	0.005	0.005	0.000	0.000	0.000
240	A	294	HOH	0	-0.056	-0.036	41.458	0.000	0.000	0.000	0.000	0.000
241	A	296	HOH	0	-0.041	-0.026	28.899	0.002	0.002	0.000	0.000	0.000
242	A	297	HOH	0	0.015	0.007	20.072	0.000	0.000	0.000	0.000	0.000
243	A	299	HOH	0	0.022	0.024	24.801	-0.003	-0.003	0.000	0.000	0.000
244	A	300	HOH	0	-0.048	-0.035	10.560	-0.015	-0.015	0.000	0.000	0.000
245	A	301	HOH	0	-0.036	-0.020	32.581	-0.002	-0.002	0.000	0.000	0.000
246	A	305	HOH	0	-0.028	-0.019	37.455	0.001	0.001	0.000	0.000	0.000
247	A	306	HOH	0	-0.005	0.005	17.839	0.007	0.007	0.000	0.000	0.000
248	A	309	HOH	0	-0.032	-0.014	28.926	0.000	0.000	0.000	0.000	0.000
249	A	310	HOH	0	-0.025	-0.017	30.813	-0.001	-0.001	0.000	0.000	0.000
250	A	311	HOH	0	-0.035	-0.028	29.172	0.002	0.002	0.000	0.000	0.000
251	A	312	HOH	0	0.017	-0.002	43.274	-0.001	-0.001	0.000	0.000	0.000
252	A	313	HOH	0	-0.030	-0.018	25.022	0.000	0.000	0.000	0.000	0.000
253	A	314	HOH	0	-0.013	-0.011	29.198	0.002	0.002	0.000	0.000	0.000
254	A	315	HOH	0	0.024	0.018	29.310	0.000	0.000	0.000	0.000	0.000
255	A	316	HOH	0	-0.048	-0.043	10.513	0.083	0.083	0.000	0.000	0.000
256	A	317	HOH	0	0.009	0.017	40.083	0.000	0.000	0.000	0.000	0.000
257	A	318	HOH	0	-0.043	-0.033	42.103	0.000	0.000	0.000	0.000	0.000
258	A	319	HOH	0	-0.013	-0.010	32.995	-0.001	-0.001	0.000	0.000	0.000
259	A	321	HOH	0	-0.040	-0.024	29.092	0.003	0.003	0.000	0.000	0.000
260	A	323	HOH	0	-0.046	-0.021	24.506	0.004	0.004	0.000	0.000	0.000
261	A	324	HOH	0	-0.065	-0.039	39.483	0.001	0.001	0.000	0.000	0.000
262	A	325	HOH	0	-0.012	-0.004	24.203	-0.006	-0.006	0.000	0.000	0.000
263	A	326	HOH	0	-0.045	-0.030	20.329	0.002	0.002	0.000	0.000	0.000
264	A	329	HOH	0	-0.032	-0.023	42.179	0.001	0.001	0.000	0.000	0.000
265	A	330	HOH	0	-0.040	-0.026	30.994	0.001	0.001	0.000	0.000	0.000
266	A	332	HOH	0	-0.024	-0.014	16.909	0.005	0.005	0.000	0.000	0.000
267	A	333	HOH	0	-0.034	-0.023	18.768	0.004	0.004	0.000	0.000	0.000
268	A	334	HOH	0	-0.037	-0.021	22.992	0.008	0.008	0.000	0.000	0.000
269	A	337	HOH	0	-0.058	-0.030	27.179	0.001	0.001	0.000	0.000	0.000
270	A	339	HOH	0	-0.009	-0.001	31.733	0.001	0.001	0.000	0.000	0.000
271	A	342	HOH	0	-0.047	-0.034	30.421	0.003	0.003	0.000	0.000	0.000
272	A	344	HOH	0	-0.043	-0.027	12.420	-0.024	-0.024	0.000	0.000	0.000
273	A	345	HOH	0	-0.043	-0.027	18.459	0.016	0.016	0.000	0.000	0.000
274	A	347	HOH	0	-0.076	-0.048	35.281	0.001	0.001	0.000	0.000	0.000
275	A	348	HOH	0	0.008	0.013	12.374	0.017	0.017	0.000	0.000	0.000
276	A	353	HOH	0	0.003	-0.001	24.590	-0.002	-0.002	0.000	0.000	0.000
277	A	355	HOH	0	-0.018	-0.011	22.833	0.000	0.000	0.000	0.000	0.000
278	A	356	HOH	0	0.003	0.011	33.932	0.001	0.001	0.000	0.000	0.000
279	A	357	HOH	0	-0.024	-0.019	37.370	0.000	0.000	0.000	0.000	0.000
280	A	358	HOH	0	-0.006	-0.003	36.936	0.000	0.000	0.000	0.000	0.000
281	A	362	HOH	0	-0.030	-0.015	24.368	0.002	0.002	0.000	0.000	0.000
282	A	363	HOH	0	0.011	0.001	31.705	-0.002	-0.002	0.000	0.000	0.000
283	A	366	HOH	0	-0.040	-0.025	36.545	-0.001	-0.001	0.000	0.000	0.000
284	A	370	HOH	0	-0.073	-0.044	33.563	-0.001	-0.001	0.000	0.000	0.000
285	A	373	HOH	0	-0.037	-0.021	18.275	-0.004	-0.004	0.000	0.000	0.000
286	A	377	HOH	0	-0.038	-0.027	20.966	0.005	0.005	0.000	0.000	0.000
287	A	379	HOH	0	-0.047	-0.026	20.018	0.008	0.008	0.000	0.000	0.000
288	A	382	HOH	0	-0.035	-0.020	27.213	-0.002	-0.002	0.000	0.000	0.000
289	A	384	HOH	0	-0.029	-0.017	13.641	-0.008	-0.008	0.000	0.000	0.000
290	A	385	HOH	0	-0.006	-0.002	33.547	0.000	0.000	0.000	0.000	0.000
291	A	386	HOH	0	-0.038	-0.034	15.831	0.007	0.007	0.000	0.000	0.000
292	A	387	HOH	0	0.015	0.015	24.154	-0.002	-0.002	0.000	0.000	0.000
293	A	389	HOH	0	0.003	-0.001	16.340	0.013	0.013	0.000	0.000	0.000
294	A	393	HOH	0	-0.014	-0.010	31.836	0.000	0.000	0.000	0.000	0.000
295	A	396	HOH	0	-0.043	-0.031	17.087	-0.001	-0.001	0.000	0.000	0.000
296	A	399	HOH	0	-0.012	-0.006	9.838	-0.027	-0.027	0.000	0.000	0.000
297	A	400	HOH	0	-0.058	-0.036	22.563	0.004	0.004	0.000	0.000	0.000
298	A	404	HOH	0	-0.041	-0.026	46.023	0.000	0.000	0.000	0.000	0.000
299	A	405	HOH	0	-0.018	-0.014	40.642	0.001	0.001	0.000	0.000	0.000
300	A	414	HOH	0	-0.026	-0.029	17.286	0.002	0.002	0.000	0.000	0.000
301	A	419	HOH	0	-0.046	-0.037	29.038	0.001	0.001	0.000	0.000	0.000
302	A	420	HOH	0	-0.062	-0.049	5.427	0.122	0.122	0.000	0.000	0.000
303	A	423	HOH	0	-0.045	-0.029	46.067	-0.001	-0.001	0.000	0.000	0.000
304	A	425	HOH	0	-0.051	-0.039	42.208	0.001	0.001	0.000	0.000	0.000
305	A	432	HOH	0	0.025	0.021	17.850	-0.012	-0.012	0.000	0.000	0.000
306	A	433	HOH	0	-0.046	-0.026	7.628	0.044	0.044	0.000	0.000	0.000
307	A	434	HOH	0	-0.039	-0.024	4.945	0.157	0.157	0.000	0.000	0.000
308	A	437	HOH	0	-0.051	-0.029	11.932	0.001	0.001	0.000	0.000	0.000
309	A	438	HOH	0	-0.038	-0.026	15.388	0.017	0.017	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)