FMO DATABASE

FMODB ID: X15JZ

Calculation Name: 3MOK-A-Xray42

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 3MOK

Chain ID: A

ChEMBL ID:

UniProt ID: G3XD33

Base Structure: X-ray

Registration Date: 2019-02-15

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	296
LigandCharge	NA+=1,PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2074513.978968
FMO2-HF: Nuclear repulsion	2000243.502115
FMO2-HF: Total energy	-74270.476854
FMO2-MP2: Total energy	-74486.275189

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-0.859	0.082999999999999	-0.013	-0.388	-0.54	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.021

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	3	ILE	0	0.041	0.032	3.840	0.839	1.687	-0.012	-0.381	-0.454
4	A	4	SER	0	0.012	0.035	7.189	0.070	0.070	0.000	0.000	0.000
5	A	5	ILE	0	-0.009	-0.009	8.828	0.067	0.067	0.000	0.000	0.000
6	A	6	SER	0	-0.012	0.000	12.629	0.034	0.034	0.000	0.000	0.000
7	A	7	TYR	0	-0.019	-0.029	15.495	-0.009	-0.009	0.000	0.000	0.000
8	A	8	SER	0	0.066	0.037	18.933	0.009	0.009	0.000	0.000	0.000
9	A	9	THR	0	-0.027	-0.029	22.491	-0.008	-0.008	0.000	0.000	0.000
10	A	10	THR	0	-0.025	-0.004	24.203	0.002	0.002	0.000	0.000	0.000
11	A	11	TYR	0	0.010	-0.008	22.702	0.003	0.003	0.000	0.000	0.000
12	A	12	SER	0	0.027	0.020	22.345	-0.011	-0.011	0.000	0.000	0.000
13	A	13	GLY	0	-0.004	-0.003	22.882	-0.014	-0.014	0.000	0.000	0.000
14	A	14	TRP	0	-0.017	0.012	23.952	0.000	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.030	-0.007	21.947	-0.018	-0.018	0.000	0.000	0.000
16	A	16	VAL	0	0.017	0.013	16.891	0.010	0.010	0.000	0.000	0.000
17	A	17	ALA	0	-0.010	0.000	20.207	0.013	0.013	0.000	0.000	0.000
18	A	18	ASP	-1	-0.766	-0.843	22.713	-0.121	-0.121	0.000	0.000	0.000
19	A	19	TYR	0	-0.020	-0.033	21.164	0.008	0.008	0.000	0.000	0.000
20	A	20	LEU	0	-0.043	-0.027	18.832	0.010	0.010	0.000	0.000	0.000
21	A	21	ALA	0	0.036	0.027	23.154	0.012	0.012	0.000	0.000	0.000
22	A	22	ASP	-1	-0.823	-0.909	26.659	-0.069	-0.069	0.000	0.000	0.000
23	A	23	TRP	0	-0.019	-0.005	24.393	0.005	0.005	0.000	0.000	0.000
24	A	24	SER	0	-0.003	-0.017	25.656	0.004	0.004	0.000	0.000	0.000
25	A	25	ALA	0	-0.015	0.006	27.400	0.007	0.007	0.000	0.000	0.000
26	A	26	TYR	0	0.028	0.001	29.172	0.007	0.007	0.000	0.000	0.000
27	A	27	PHE	0	-0.025	0.020	27.091	0.007	0.007	0.000	0.000	0.000
28	A	28	GLY	0	-0.016	0.014	30.193	0.006	0.006	0.000	0.000	0.000
29	A	29	ASP	-1	-0.839	-0.930	33.105	-0.038	-0.038	0.000	0.000	0.000
30	A	30	VAL	0	0.057	0.034	34.920	-0.003	-0.003	0.000	0.000	0.000
31	A	31	ASN	0	-0.046	-0.016	36.065	0.001	0.001	0.000	0.000	0.000
32	A	32	HIS	0	-0.044	-0.008	31.503	0.003	0.003	0.000	0.000	0.000
33	A	33	ARG	1	0.738	0.862	26.870	0.067	0.067	0.000	0.000	0.000
34	A	34	PRO	0	0.003	0.003	35.018	0.004	0.004	0.000	0.000	0.000
35	A	35	GLY	0	-0.022	-0.005	37.808	-0.001	-0.001	0.000	0.000	0.000
36	A	36	GLN	0	0.057	0.052	33.809	0.005	0.005	0.000	0.000	0.000
37	A	37	VAL	0	0.073	0.056	37.158	0.000	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.043	-0.010	35.882	-0.001	-0.001	0.000	0.000	0.000
39	A	39	ASP	-1	-0.678	-0.854	36.536	-0.018	-0.018	0.000	0.000	0.000
40	A	40	GLY	0	0.071	0.103	33.957	0.002	0.002	0.000	0.000	0.000
41	A	41	SER	0	-0.078	-0.052	34.951	0.000	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.064	-0.040	29.939	0.000	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.044	0.009	31.317	-0.002	-0.002	0.000	0.000	0.000
44	A	44	GLY	0	0.028	0.012	27.839	-0.004	-0.004	0.000	0.000	0.000
45	A	45	GLY	0	-0.032	-0.016	26.870	0.002	0.002	0.000	0.000	0.000
46	A	46	PHE	0	-0.033	-0.021	22.533	-0.002	-0.002	0.000	0.000	0.000
47	A	47	ASN	0	-0.031	-0.005	22.848	0.002	0.002	0.000	0.000	0.000
48	A	48	PRO	0	0.003	-0.010	22.820	0.006	0.006	0.000	0.000	0.000
49	A	49	GLY	0	0.024	0.052	25.830	-0.006	-0.006	0.000	0.000	0.000
50	A	50	PRO	0	-0.019	-0.028	27.657	0.005	0.005	0.000	0.000	0.000
51	A	51	PHE	0	0.017	-0.020	27.419	-0.006	-0.006	0.000	0.000	0.000
52	A	52	ASP	-1	-0.780	-0.865	23.625	0.035	0.035	0.000	0.000	0.000
53	A	53	GLY	0	0.012	-0.008	22.017	-0.001	-0.001	0.000	0.000	0.000
54	A	54	SER	0	0.003	0.007	18.107	-0.003	-0.003	0.000	0.000	0.000
55	A	55	GLN	0	0.035	0.017	17.857	0.001	0.001	0.000	0.000	0.000
56	A	56	TYR	0	-0.030	-0.015	20.211	0.004	0.004	0.000	0.000	0.000
57	A	57	ALA	0	0.021	0.024	21.552	-0.009	-0.009	0.000	0.000	0.000
58	A	58	LEU	0	-0.051	-0.007	24.006	0.003	0.003	0.000	0.000	0.000
59	A	59	LYS	1	0.806	0.920	26.404	0.020	0.020	0.000	0.000	0.000
60	A	60	SER	0	0.019	-0.007	29.211	0.004	0.004	0.000	0.000	0.000
61	A	61	THR	0	-0.063	-0.043	31.104	0.004	0.004	0.000	0.000	0.000
62	A	62	ALA	0	-0.013	0.000	34.220	0.003	0.003	0.000	0.000	0.000
63	A	63	SER	0	0.033	-0.011	32.104	0.001	0.001	0.000	0.000	0.000
64	A	64	ASP	-1	-0.489	-0.752	31.946	-0.024	-0.024	0.000	0.000	0.000
65	A	65	ALA	0	-0.003	0.034	27.844	0.000	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.000	-0.005	26.268	0.004	0.004	0.000	0.000	0.000
67	A	67	PHE	0	-0.028	-0.018	20.661	-0.010	-0.010	0.000	0.000	0.000
68	A	68	ILE	0	0.019	0.012	19.303	0.012	0.012	0.000	0.000	0.000
69	A	69	ALA	0	-0.007	0.003	17.216	-0.015	-0.015	0.000	0.000	0.000
70	A	70	GLY	0	0.010	0.002	15.549	0.018	0.018	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.003	13.716	-0.016	-0.016	0.000	0.000	0.000
72	A	72	ASP	-1	-0.936	-0.940	14.552	0.137	0.137	0.000	0.000	0.000
73	A	73	LEU	0	-0.014	-0.003	16.629	-0.012	-0.012	0.000	0.000	0.000
74	A	74	HIS	1	0.874	0.928	19.342	-0.052	-0.052	0.000	0.000	0.000
75	A	75	TYR	0	0.055	0.025	22.666	-0.012	-0.012	0.000	0.000	0.000
76	A	76	THR	0	-0.042	-0.029	25.706	0.003	0.003	0.000	0.000	0.000
77	A	77	LEU	0	0.002	0.010	28.064	0.002	0.002	0.000	0.000	0.000
78	A	78	PHE	0	0.029	0.008	31.273	-0.003	-0.003	0.000	0.000	0.000
79	A	79	SER	0	-0.026	0.004	30.397	0.001	0.001	0.000	0.000	0.000
80	A	80	ASN	0	0.026	0.025	30.724	-0.006	-0.006	0.000	0.000	0.000
81	A	81	PRO	0	-0.012	0.005	26.635	0.004	0.004	0.000	0.000	0.000
82	A	82	SER	0	0.035	0.027	28.614	-0.001	-0.001	0.000	0.000	0.000
83	A	83	HIS	0	0.000	-0.007	29.594	-0.005	-0.005	0.000	0.000	0.000
84	A	84	THR	0	0.014	0.011	23.634	-0.009	-0.009	0.000	0.000	0.000
85	A	85	LEU	0	0.008	0.010	20.222	0.008	0.008	0.000	0.000	0.000
86	A	86	TRP	0	-0.047	-0.035	19.602	-0.008	-0.008	0.000	0.000	0.000
87	A	87	GLY	0	-0.003	0.005	17.499	0.008	0.008	0.000	0.000	0.000
88	A	88	LYS	1	0.918	0.974	11.732	-0.207	-0.207	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.006	12.737	0.011	0.011	0.000	0.000	0.000
90	A	90	ASP	-1	-0.812	-0.898	9.571	0.172	0.172	0.000	0.000	0.000
91	A	91	SER	0	0.004	-0.011	10.011	-0.072	-0.072	0.000	0.000	0.000
92	A	92	ILE	0	-0.032	-0.010	12.686	0.025	0.025	0.000	0.000	0.000
93	A	93	ALA	0	0.006	0.025	15.836	-0.027	-0.027	0.000	0.000	0.000
94	A	94	LEU	0	0.024	-0.008	18.164	0.009	0.009	0.000	0.000	0.000
95	A	95	GLY	0	0.047	0.008	21.296	-0.003	-0.003	0.000	0.000	0.000
96	A	96	ASP	-1	-0.684	-0.801	24.523	-0.040	-0.040	0.000	0.000	0.000
97	A	97	THR	0	0.088	0.029	28.084	0.004	0.004	0.000	0.000	0.000
98	A	98	LEU	0	-0.089	-0.018	25.123	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.043	0.012	27.405	0.004	0.004	0.000	0.000	0.000
100	A	100	GLY	0	0.027	0.012	27.375	0.002	0.002	0.000	0.000	0.000
101	A	101	GLY	0	0.027	0.004	27.533	-0.005	-0.005	0.000	0.000	0.000
102	A	102	ALA	0	-0.002	-0.008	26.747	0.006	0.006	0.000	0.000	0.000
103	A	103	SER	0	-0.092	-0.029	27.819	0.006	0.006	0.000	0.000	0.000
104	A	104	SER	0	-0.010	0.005	29.088	-0.001	-0.001	0.000	0.000	0.000
105	A	105	GLY	0	0.036	0.018	25.976	-0.003	-0.003	0.000	0.000	0.000
106	A	106	GLY	0	-0.005	0.008	23.417	0.006	0.006	0.000	0.000	0.000
107	A	107	TYR	0	-0.066	-0.048	23.327	-0.003	-0.003	0.000	0.000	0.000
108	A	108	ALA	0	-0.012	-0.008	22.649	0.005	0.005	0.000	0.000	0.000
109	A	109	LEU	0	-0.030	-0.027	21.409	-0.003	-0.003	0.000	0.000	0.000
110	A	110	ASP	-1	-0.865	-0.903	24.954	-0.013	-0.013	0.000	0.000	0.000
111	A	111	SER	0	0.001	0.000	26.660	0.000	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.025	-0.028	18.503	-0.013	-0.013	0.000	0.000	0.000
113	A	113	GLU	-1	-0.804	-0.850	22.657	-0.076	-0.076	0.000	0.000	0.000
114	A	114	VAL	0	0.033	0.006	17.246	-0.010	-0.010	0.000	0.000	0.000
115	A	115	SER	0	-0.041	0.004	14.722	0.008	0.008	0.000	0.000	0.000
116	A	116	PHE	0	0.038	0.009	12.546	-0.041	-0.041	0.000	0.000	0.000
117	A	117	SER	0	0.021	-0.024	9.938	0.081	0.081	0.000	0.000	0.000
118	A	118	ASN	0	-0.038	-0.023	4.480	0.086	0.180	-0.001	-0.007	-0.086
119	A	119	LEU	0	-0.017	-0.006	5.816	-0.464	-0.464	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.023	6.570	-0.118	-0.118	0.000	0.000	0.000
121	A	121	LEU	0	-0.045	-0.009	7.295	0.029	0.029	0.000	0.000	0.000
122	A	122	ASP	-1	-0.805	-0.927	11.060	0.170	0.170	0.000	0.000	0.000
123	A	123	SER	0	-0.036	0.010	13.230	-0.028	-0.028	0.000	0.000	0.000
124	A	124	PRO	0	0.057	0.037	16.872	0.018	0.018	0.000	0.000	0.000
125	A	125	ILE	0	0.060	0.014	19.418	-0.012	-0.012	0.000	0.000	0.000
126	A	126	ALA	0	-0.024	-0.020	22.887	-0.006	-0.006	0.000	0.000	0.000
127	A	127	GLN	0	0.047	0.025	18.951	0.001	0.001	0.000	0.000	0.000
128	A	128	GLY	0	0.035	0.026	23.260	-0.006	-0.006	0.000	0.000	0.000
129	A	129	ARG	1	0.898	0.942	23.520	0.032	0.032	0.000	0.000	0.000
130	A	130	ASP	-1	-0.918	-0.948	23.928	-0.063	-0.063	0.000	0.000	0.000
131	A	131	GLY	0	-0.049	-0.026	20.046	-0.012	-0.012	0.000	0.000	0.000
132	A	132	THR	0	0.018	-0.001	15.414	0.009	0.009	0.000	0.000	0.000
133	A	133	VAL	0	-0.005	0.014	14.982	-0.011	-0.011	0.000	0.000	0.000
134	A	134	HIS	0	0.046	0.031	17.459	0.006	0.006	0.000	0.000	0.000
135	A	135	LYS	1	0.922	0.966	20.343	0.102	0.102	0.000	0.000	0.000
136	A	136	VAL	0	0.010	0.026	16.086	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.075	0.027	18.317	0.003	0.003	0.000	0.000	0.000
138	A	138	TYR	0	0.015	-0.017	20.796	0.008	0.008	0.000	0.000	0.000
139	A	139	GLY	0	0.010	0.026	23.260	0.005	0.005	0.000	0.000	0.000
140	A	140	LEU	0	0.005	0.005	19.252	0.002	0.002	0.000	0.000	0.000
141	A	141	MET	0	-0.066	-0.008	23.776	0.008	0.008	0.000	0.000	0.000
142	A	142	SER	0	-0.041	-0.026	26.527	0.005	0.005	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.027	26.631	0.001	0.001	0.000	0.000	0.000
144	A	144	ASP	-1	-0.796	-0.848	25.359	-0.112	-0.112	0.000	0.000	0.000
145	A	145	SER	0	0.056	0.000	21.571	-0.007	-0.007	0.000	0.000	0.000
146	A	146	SER	0	0.006	-0.011	21.201	-0.023	-0.023	0.000	0.000	0.000
147	A	147	ALA	0	-0.024	-0.008	19.822	-0.023	-0.023	0.000	0.000	0.000
148	A	148	LEU	0	0.051	0.016	15.470	-0.028	-0.028	0.000	0.000	0.000
149	A	149	GLN	0	0.073	0.048	16.443	-0.037	-0.037	0.000	0.000	0.000
150	A	150	GLY	0	0.005	0.010	17.382	-0.035	-0.035	0.000	0.000	0.000
151	A	151	GLN	0	0.035	0.012	13.252	-0.072	-0.072	0.000	0.000	0.000
152	A	152	ILE	0	0.022	0.022	12.783	-0.098	-0.098	0.000	0.000	0.000
153	A	153	ASP	-1	-0.822	-0.916	13.269	-0.406	-0.406	0.000	0.000	0.000
154	A	154	ALA	0	-0.009	0.009	13.225	-0.035	-0.035	0.000	0.000	0.000
155	A	155	LEU	0	0.004	0.001	7.269	-0.110	-0.110	0.000	0.000	0.000
156	A	156	LEU	0	0.005	0.002	9.519	-0.236	-0.236	0.000	0.000	0.000
157	A	157	LYS	1	0.898	0.946	11.925	0.297	0.297	0.000	0.000	0.000
158	A	158	ALA	0	-0.067	-0.025	8.746	0.034	0.034	0.000	0.000	0.000
159	A	159	VAL	0	-0.065	-0.011	7.492	-0.136	-0.136	0.000	0.000	0.000
160	A	160	ASP	-1	-0.803	-0.853	9.657	-0.260	-0.260	0.000	0.000	0.000
161	A	161	PRO	0	-0.030	-0.014	13.394	0.015	0.015	0.000	0.000	0.000
162	A	162	SER	0	-0.127	-0.113	16.439	0.031	0.031	0.000	0.000	0.000
163	A	163	LEU	0	-0.032	-0.010	12.573	0.039	0.039	0.000	0.000	0.000
164	A	164	SER	0	-0.004	-0.037	16.221	-0.007	-0.007	0.000	0.000	0.000
165	A	165	ILE	0	-0.008	-0.009	17.176	0.005	0.005	0.000	0.000	0.000
166	A	166	ASN	0	0.032	0.029	18.881	0.037	0.037	0.000	0.000	0.000
167	A	167	SER	0	0.014	-0.001	17.979	0.013	0.013	0.000	0.000	0.000
168	A	168	THR	0	0.000	-0.028	20.103	-0.006	-0.006	0.000	0.000	0.000
169	A	169	PHE	0	0.039	0.014	17.316	-0.031	-0.031	0.000	0.000	0.000
170	A	170	ASP	-1	-0.750	-0.849	18.049	-0.147	-0.147	0.000	0.000	0.000
171	A	171	GLN	0	0.009	0.018	19.322	-0.017	-0.017	0.000	0.000	0.000
172	A	172	LEU	0	0.047	0.015	14.253	-0.024	-0.024	0.000	0.000	0.000
173	A	173	ALA	0	-0.026	0.012	14.219	-0.043	-0.043	0.000	0.000	0.000
174	A	174	ALA	0	-0.037	-0.020	15.532	0.001	0.001	0.000	0.000	0.000
175	A	175	ALA	0	-0.060	-0.026	13.671	0.010	0.010	0.000	0.000	0.000
176	A	176	GLY	0	-0.011	-0.002	11.700	-0.060	-0.060	0.000	0.000	0.000
177	A	177	VAL	0	-0.030	0.002	9.383	-0.032	-0.032	0.000	0.000	0.000
178	A	178	ALA	0	-0.027	-0.018	10.716	0.018	0.018	0.000	0.000	0.000
179	A	179	HIS	0	0.004	0.014	10.537	0.062	0.062	0.000	0.000	0.000
180	A	180	ALA	0	0.012	0.016	15.603	0.004	0.004	0.000	0.000	0.000
181	A	181	THR	0	-0.006	-0.008	18.791	0.012	0.012	0.000	0.000	0.000
182	A	182	PRO	0	-0.022	-0.035	21.121	-0.006	-0.006	0.000	0.000	0.000
183	A	183	ALA	0	-0.018	-0.005	24.529	-0.002	-0.002	0.000	0.000	0.000
184	A	184	NME	0	-0.012	0.020	26.921	0.007	0.007	0.000	0.000	0.000
185	A	185	NA+	1	-0.193	0.564	35.464	0.027	0.027	0.000	0.000	0.000
186	A	186	PO4	-2	-1.612	-1.783	31.932	-0.014	-0.014	0.000	0.000	0.000
187	A	187	HOH	0	-0.017	-0.028	19.972	-0.004	-0.004	0.000	0.000	0.000
188	A	188	HOH	0	0.030	-0.001	33.938	0.000	0.000	0.000	0.000	0.000
189	A	191	HOH	0	-0.044	-0.033	26.938	0.002	0.002	0.000	0.000	0.000
190	A	192	HOH	0	-0.029	-0.034	31.494	-0.002	-0.002	0.000	0.000	0.000
191	A	193	HOH	0	-0.003	0.000	6.445	-0.171	-0.171	0.000	0.000	0.000
192	A	194	HOH	0	-0.018	-0.016	20.905	-0.007	-0.007	0.000	0.000	0.000
193	A	195	HOH	0	-0.022	-0.017	32.305	0.002	0.002	0.000	0.000	0.000
194	A	196	HOH	0	-0.025	-0.021	15.583	0.007	0.007	0.000	0.000	0.000
195	A	197	HOH	0	-0.044	-0.027	33.627	-0.001	-0.001	0.000	0.000	0.000
196	A	198	HOH	0	-0.036	-0.026	28.021	0.001	0.001	0.000	0.000	0.000
197	A	199	HOH	0	-0.035	-0.038	16.964	-0.010	-0.010	0.000	0.000	0.000
198	A	200	HOH	0	-0.036	-0.026	33.717	0.001	0.001	0.000	0.000	0.000
199	A	201	HOH	0	0.016	0.016	31.043	-0.002	-0.002	0.000	0.000	0.000
200	A	202	HOH	0	-0.013	-0.009	27.580	0.000	0.000	0.000	0.000	0.000
201	A	203	HOH	0	-0.010	-0.006	21.276	-0.003	-0.003	0.000	0.000	0.000
202	A	204	HOH	0	0.006	0.005	16.990	0.001	0.001	0.000	0.000	0.000
203	A	205	HOH	0	-0.012	-0.016	6.515	-0.092	-0.092	0.000	0.000	0.000
204	A	206	HOH	0	0.045	0.019	25.865	-0.001	-0.001	0.000	0.000	0.000
205	A	207	HOH	0	-0.010	0.007	12.324	0.019	0.019	0.000	0.000	0.000
206	A	208	HOH	0	0.026	0.013	32.965	0.000	0.000	0.000	0.000	0.000
207	A	210	HOH	0	-0.032	-0.021	32.331	0.001	0.001	0.000	0.000	0.000
208	A	211	HOH	0	-0.029	-0.019	18.305	-0.005	-0.005	0.000	0.000	0.000
209	A	212	HOH	0	-0.050	-0.036	12.691	0.041	0.041	0.000	0.000	0.000
210	A	213	HOH	0	-0.008	-0.005	25.160	-0.003	-0.003	0.000	0.000	0.000
211	A	214	HOH	0	-0.026	-0.007	22.884	-0.002	-0.002	0.000	0.000	0.000
212	A	215	HOH	0	-0.021	-0.023	27.924	-0.002	-0.002	0.000	0.000	0.000
213	A	216	HOH	0	-0.016	-0.011	29.051	0.000	0.000	0.000	0.000	0.000
214	A	217	HOH	0	-0.009	-0.008	15.298	0.013	0.013	0.000	0.000	0.000
215	A	218	HOH	0	-0.025	-0.019	26.892	0.001	0.001	0.000	0.000	0.000
216	A	220	HOH	0	-0.016	-0.009	27.889	0.003	0.003	0.000	0.000	0.000
217	A	221	HOH	0	-0.062	-0.052	23.835	0.005	0.005	0.000	0.000	0.000
218	A	222	HOH	0	-0.024	-0.032	40.686	0.000	0.000	0.000	0.000	0.000
219	A	223	HOH	0	-0.047	-0.037	29.069	-0.001	-0.001	0.000	0.000	0.000
220	A	224	HOH	0	0.027	0.022	24.580	-0.002	-0.002	0.000	0.000	0.000
221	A	225	HOH	0	-0.034	-0.024	18.150	0.012	0.012	0.000	0.000	0.000
222	A	226	HOH	0	-0.024	-0.013	16.288	0.003	0.003	0.000	0.000	0.000
223	A	227	HOH	0	-0.028	-0.021	13.404	0.025	0.025	0.000	0.000	0.000
224	A	228	HOH	0	-0.025	-0.036	24.252	0.006	0.006	0.000	0.000	0.000
225	A	230	HOH	0	0.005	0.013	36.328	0.000	0.000	0.000	0.000	0.000
226	A	232	HOH	0	0.043	-0.020	32.730	0.001	0.001	0.000	0.000	0.000
227	A	234	HOH	0	-0.057	-0.045	23.305	0.003	0.003	0.000	0.000	0.000
228	A	236	HOH	0	-0.016	-0.015	8.858	-0.013	-0.013	0.000	0.000	0.000
229	A	237	HOH	0	-0.031	-0.024	23.284	0.001	0.001	0.000	0.000	0.000
230	A	239	HOH	0	0.013	0.023	24.322	-0.007	-0.007	0.000	0.000	0.000
231	A	242	HOH	0	0.049	-0.014	35.779	0.000	0.000	0.000	0.000	0.000
232	A	243	HOH	0	0.004	0.008	27.125	-0.004	-0.004	0.000	0.000	0.000
233	A	245	HOH	0	0.000	-0.003	12.992	-0.023	-0.023	0.000	0.000	0.000
234	A	247	HOH	0	0.034	0.014	8.334	-0.063	-0.063	0.000	0.000	0.000
235	A	248	HOH	0	-0.051	-0.039	34.015	0.000	0.000	0.000	0.000	0.000
236	A	249	HOH	0	-0.028	-0.017	12.228	-0.007	-0.007	0.000	0.000	0.000
237	A	250	HOH	0	-0.040	-0.030	17.083	0.010	0.010	0.000	0.000	0.000
238	A	251	HOH	0	-0.047	-0.032	9.452	0.008	0.008	0.000	0.000	0.000
239	A	252	HOH	0	0.045	0.029	21.414	-0.004	-0.004	0.000	0.000	0.000
240	A	253	HOH	0	-0.054	-0.040	20.115	-0.001	-0.001	0.000	0.000	0.000
241	A	255	HOH	0	-0.033	-0.029	40.372	0.001	0.001	0.000	0.000	0.000
242	A	256	HOH	0	-0.026	-0.022	37.020	0.000	0.000	0.000	0.000	0.000
243	A	257	HOH	0	-0.036	-0.026	36.430	0.000	0.000	0.000	0.000	0.000
244	A	258	HOH	0	-0.021	-0.018	19.305	0.005	0.005	0.000	0.000	0.000
245	A	259	HOH	0	0.018	0.006	32.160	0.001	0.001	0.000	0.000	0.000
246	A	261	HOH	0	-0.039	-0.028	30.061	-0.001	-0.001	0.000	0.000	0.000
247	A	262	HOH	0	0.028	0.020	22.812	-0.001	-0.001	0.000	0.000	0.000
248	A	263	HOH	0	-0.048	-0.033	31.648	0.002	0.002	0.000	0.000	0.000
249	A	264	HOH	0	0.024	0.018	23.022	-0.002	-0.002	0.000	0.000	0.000
250	A	265	HOH	0	-0.025	-0.017	12.760	0.016	0.016	0.000	0.000	0.000
251	A	266	HOH	0	0.021	0.020	29.197	0.001	0.001	0.000	0.000	0.000
252	A	268	HOH	0	-0.033	-0.023	10.717	-0.017	-0.017	0.000	0.000	0.000
253	A	270	HOH	0	-0.048	-0.042	38.648	-0.001	-0.001	0.000	0.000	0.000
254	A	271	HOH	0	0.005	0.033	19.803	0.002	0.002	0.000	0.000	0.000
255	A	272	HOH	0	-0.047	-0.033	28.850	-0.001	-0.001	0.000	0.000	0.000
256	A	274	HOH	0	-0.033	-0.021	20.190	0.003	0.003	0.000	0.000	0.000
257	A	276	HOH	0	-0.021	-0.012	30.015	0.002	0.002	0.000	0.000	0.000
258	A	278	HOH	0	-0.005	-0.009	25.938	-0.002	-0.002	0.000	0.000	0.000
259	A	279	HOH	0	0.039	0.022	27.569	0.002	0.002	0.000	0.000	0.000
260	A	280	HOH	0	-0.001	0.020	26.894	0.002	0.002	0.000	0.000	0.000
261	A	283	HOH	0	-0.031	-0.039	29.791	0.002	0.002	0.000	0.000	0.000
262	A	284	HOH	0	0.006	0.018	39.530	0.001	0.001	0.000	0.000	0.000
263	A	285	HOH	0	-0.013	-0.009	35.242	-0.001	-0.001	0.000	0.000	0.000
264	A	286	HOH	0	-0.015	-0.012	30.497	0.000	0.000	0.000	0.000	0.000
265	A	287	HOH	0	-0.042	-0.031	29.391	0.002	0.002	0.000	0.000	0.000
266	A	288	HOH	0	0.007	0.004	31.325	0.002	0.002	0.000	0.000	0.000
267	A	290	HOH	0	-0.052	-0.029	38.423	0.001	0.001	0.000	0.000	0.000
268	A	291	HOH	0	-0.056	-0.051	27.000	0.000	0.000	0.000	0.000	0.000
269	A	293	HOH	0	-0.068	-0.043	40.091	0.001	0.001	0.000	0.000	0.000
270	A	294	HOH	0	-0.042	-0.037	6.158	0.197	0.197	0.000	0.000	0.000
271	A	296	HOH	0	0.025	0.020	37.863	0.001	0.001	0.000	0.000	0.000
272	A	297	HOH	0	-0.042	-0.019	31.230	-0.002	-0.002	0.000	0.000	0.000
273	A	298	HOH	0	-0.032	-0.022	30.303	0.000	0.000	0.000	0.000	0.000
274	A	299	HOH	0	-0.046	-0.032	21.591	-0.005	-0.005	0.000	0.000	0.000
275	A	301	HOH	0	-0.030	-0.024	35.397	-0.001	-0.001	0.000	0.000	0.000
276	A	305	HOH	0	-0.008	-0.030	24.945	-0.002	-0.002	0.000	0.000	0.000
277	A	307	HOH	0	-0.014	-0.008	30.799	-0.002	-0.002	0.000	0.000	0.000
278	A	309	HOH	0	0.015	0.025	19.965	-0.009	-0.009	0.000	0.000	0.000
279	A	312	HOH	0	-0.015	-0.018	30.147	0.000	0.000	0.000	0.000	0.000
280	A	313	HOH	0	-0.065	-0.048	22.932	0.008	0.008	0.000	0.000	0.000
281	A	315	HOH	0	0.008	0.025	24.399	0.000	0.000	0.000	0.000	0.000
282	A	320	HOH	0	-0.036	-0.020	10.121	0.034	0.034	0.000	0.000	0.000
283	A	321	HOH	0	0.030	0.026	21.929	0.001	0.001	0.000	0.000	0.000
284	A	322	HOH	0	0.005	-0.009	32.087	0.000	0.000	0.000	0.000	0.000
285	A	324	HOH	0	-0.059	-0.054	14.494	0.012	0.012	0.000	0.000	0.000
286	A	325	HOH	0	0.040	-0.014	33.253	-0.001	-0.001	0.000	0.000	0.000
287	A	326	HOH	0	0.011	0.023	30.901	0.002	0.002	0.000	0.000	0.000
288	A	327	HOH	0	-0.023	-0.015	24.451	0.002	0.002	0.000	0.000	0.000
289	A	329	HOH	0	-0.037	-0.044	24.610	-0.003	-0.003	0.000	0.000	0.000
290	A	330	HOH	0	0.013	0.006	24.713	-0.001	-0.001	0.000	0.000	0.000
291	A	331	HOH	0	0.027	0.019	11.092	0.001	0.001	0.000	0.000	0.000
292	A	332	HOH	0	-0.038	-0.023	29.725	0.000	0.000	0.000	0.000	0.000
293	A	338	HOH	0	-0.033	-0.024	18.579	0.000	0.000	0.000	0.000	0.000
294	A	340	HOH	0	-0.024	-0.012	27.296	-0.001	-0.001	0.000	0.000	0.000
295	A	342	HOH	0	0.037	-0.012	35.872	-0.002	-0.002	0.000	0.000	0.000
296	A	343	HOH	0	-0.045	-0.062	38.685	-0.001	-0.001	0.000	0.000	0.000

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