FMO DATABASE

FMODB ID: P7M3K

Calculation Name: 4B62-A-Xray27

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 4B62

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I754

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	276
LigandCharge	PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1689556.496527
FMO2-HF: Nuclear repulsion	1624880.996142
FMO2-HF: Total energy	-64675.500385
FMO2-MP2: Total energy	-64863.826459

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:303:ACE)

Summations of interaction energy for fragment #1(A:303: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.
0.539	1.582	-0.006	-0.491	-0.546	-0.001

Interaction energy analysis for fragmet #1(A:303:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.026

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	305	ARG	1	0.978	1.016	3.840	1.512	2.387	-0.011	-0.405	-0.459	-0.001
4	A	306	PRO	0	0.039	0.059	5.589	0.467	0.467	0.000	0.000	0.000	0.000
5	A	307	ARG	1	0.878	0.930	4.102	-1.378	-1.352	-0.001	-0.010	-0.015	0.000
6	A	308	LEU	0	0.058	0.012	8.774	0.181	0.181	0.000	0.000	0.000	0.000
7	A	309	ALA	0	0.061	0.047	11.590	0.017	0.017	0.000	0.000	0.000	0.000
8	A	310	ARG	1	0.836	0.916	5.511	-1.287	-1.287	0.000	0.000	0.000	0.000
9	A	311	PHE	0	-0.055	-0.040	8.507	0.029	0.029	0.000	0.000	0.000	0.000
10	A	312	LEU	0	0.022	0.025	14.045	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	313	ALA	0	0.042	0.034	17.245	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	314	ASP	-1	-0.809	-0.893	18.980	0.136	0.136	0.000	0.000	0.000	0.000
13	A	315	ASP	-1	-0.709	-0.829	20.815	0.103	0.103	0.000	0.000	0.000	0.000
14	A	316	ILE	0	-0.014	0.008	17.346	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	317	LYS	1	0.884	0.950	21.785	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	318	ALA	0	0.022	0.003	24.311	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	319	GLN	0	-0.096	-0.051	25.376	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	320	ARG	1	0.892	0.965	24.686	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	321	VAL	0	0.012	0.020	19.817	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	322	ALA	0	0.023	0.028	21.263	0.006	0.006	0.000	0.000	0.000	0.000
21	A	323	VAL	0	-0.019	-0.017	14.728	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	324	GLU	-1	-0.801	-0.857	16.507	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	325	ASP	-1	-0.767	-0.871	11.213	0.173	0.173	0.000	0.000	0.000	0.000
24	A	326	ALA	0	0.036	0.020	13.051	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	327	VAL	0	-0.045	-0.022	11.470	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	328	ASP	-1	-0.798	-0.889	10.630	-0.419	-0.419	0.000	0.000	0.000	0.000
27	A	329	ARG	1	0.917	0.944	12.116	0.143	0.143	0.000	0.000	0.000	0.000
28	A	330	SER	0	-0.064	-0.041	11.256	0.032	0.032	0.000	0.000	0.000	0.000
29	A	331	VAL	0	0.016	0.014	13.102	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	332	VAL	0	0.010	0.004	16.054	0.022	0.022	0.000	0.000	0.000	0.000
31	A	333	THR	0	-0.005	-0.004	18.502	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	334	ILE	0	-0.004	-0.010	21.387	0.013	0.013	0.000	0.000	0.000	0.000
33	A	335	ARG	1	0.947	0.958	24.628	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	336	GLY	0	0.033	0.007	28.394	0.004	0.004	0.000	0.000	0.000	0.000
35	A	337	ASP	-1	-0.807	-0.913	30.385	0.020	0.020	0.000	0.000	0.000	0.000
36	A	338	GLU	-1	-0.843	-0.878	27.406	0.050	0.050	0.000	0.000	0.000	0.000
37	A	339	LEU	0	-0.015	-0.016	25.254	0.006	0.006	0.000	0.000	0.000	0.000
38	A	340	PHE	0	0.052	0.034	28.306	0.001	0.001	0.000	0.000	0.000	0.000
39	A	341	ALA	0	0.017	0.014	32.759	0.001	0.001	0.000	0.000	0.000	0.000
40	A	342	SER	0	-0.007	-0.035	36.211	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	343	ALA	0	-0.070	-0.037	37.745	0.000	0.000	0.000	0.000	0.000	0.000
42	A	344	SER	0	-0.042	-0.051	36.465	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	345	ALA	0	-0.052	-0.048	32.570	0.000	0.000	0.000	0.000	0.000	0.000
44	A	346	SER	0	0.048	0.041	32.016	0.001	0.001	0.000	0.000	0.000	0.000
45	A	347	VAL	0	-0.052	-0.023	27.536	0.001	0.001	0.000	0.000	0.000	0.000
46	A	348	ARG	1	0.913	0.953	30.801	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	349	ASP	-1	-0.776	-0.865	31.319	0.039	0.039	0.000	0.000	0.000	0.000
48	A	350	GLU	-1	-0.861	-0.930	31.154	0.042	0.042	0.000	0.000	0.000	0.000
49	A	351	PHE	0	-0.079	-0.050	28.861	0.006	0.006	0.000	0.000	0.000	0.000
50	A	352	GLN	0	0.057	0.059	27.087	0.007	0.007	0.000	0.000	0.000	0.000
51	A	353	PRO	0	0.006	0.003	25.236	0.006	0.006	0.000	0.000	0.000	0.000
52	A	354	LEU	0	-0.029	0.000	22.295	0.012	0.012	0.000	0.000	0.000	0.000
53	A	355	LEU	0	0.041	0.009	21.666	0.009	0.009	0.000	0.000	0.000	0.000
54	A	356	LEU	0	0.005	0.020	20.703	0.005	0.005	0.000	0.000	0.000	0.000
55	A	357	ARG	1	0.809	0.873	19.127	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	358	ILE	0	0.019	0.016	16.699	0.031	0.031	0.000	0.000	0.000	0.000
57	A	359	ALA	0	0.041	0.018	15.853	0.012	0.012	0.000	0.000	0.000	0.000
58	A	360	ASP	-1	-0.819	-0.903	15.704	0.190	0.190	0.000	0.000	0.000	0.000
59	A	361	ALA	0	-0.047	-0.030	12.692	0.057	0.057	0.000	0.000	0.000	0.000
60	A	362	LEU	0	0.027	0.019	11.202	0.054	0.054	0.000	0.000	0.000	0.000
61	A	363	ARG	1	0.884	0.962	11.924	-0.197	-0.197	0.000	0.000	0.000	0.000
62	A	364	LYS	1	0.798	0.903	8.676	-0.374	-0.374	0.000	0.000	0.000	0.000
63	A	365	VAL	0	-0.031	-0.003	6.627	0.198	0.198	0.000	0.000	0.000	0.000
64	A	366	LYS	1	0.915	0.963	7.610	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	367	GLY	0	0.055	0.041	9.609	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	368	GLN	0	-0.024	-0.027	10.854	0.071	0.071	0.000	0.000	0.000	0.000
67	A	369	VAL	0	-0.015	-0.017	14.155	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	370	LEU	0	-0.012	0.014	16.549	0.001	0.001	0.000	0.000	0.000	0.000
69	A	371	VAL	0	0.000	0.009	19.575	0.009	0.009	0.000	0.000	0.000	0.000
70	A	372	THR	0	0.020	0.032	22.168	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	373	GLY	0	0.053	0.021	24.937	0.008	0.008	0.000	0.000	0.000	0.000
72	A	374	HIS	0	-0.023	0.013	25.744	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	375	SER	0	-0.018	-0.012	30.469	0.004	0.004	0.000	0.000	0.000	0.000
74	A	376	ASP	-1	-0.752	-0.854	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	377	ASN	0	0.051	0.008	36.347	0.000	0.000	0.000	0.000	0.000	0.000
76	A	378	ARG	1	0.795	0.879	39.625	0.003	0.003	0.000	0.000	0.000	0.000
77	A	379	PRO	0	0.032	0.039	40.635	0.002	0.002	0.000	0.000	0.000	0.000
78	A	380	ILE	0	0.003	0.000	40.372	0.001	0.001	0.000	0.000	0.000	0.000
79	A	381	ALA	0	0.026	0.013	42.117	0.000	0.000	0.000	0.000	0.000	0.000
80	A	382	THR	0	-0.032	-0.053	42.115	0.001	0.001	0.000	0.000	0.000	0.000
81	A	383	LEU	0	0.017	-0.005	44.072	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	384	ARG	1	0.922	0.978	38.817	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	385	TYR	0	-0.081	-0.101	36.176	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	386	PRO	0	0.026	0.027	40.274	0.000	0.000	0.000	0.000	0.000	0.000
85	A	387	SER	0	0.038	0.010	39.770	0.000	0.000	0.000	0.000	0.000	0.000
86	A	388	ASN	0	0.098	0.035	37.354	0.003	0.003	0.000	0.000	0.000	0.000
87	A	389	TRP	0	-0.015	-0.001	33.675	0.003	0.003	0.000	0.000	0.000	0.000
88	A	390	LYS	1	0.954	0.990	34.787	0.012	0.012	0.000	0.000	0.000	0.000
89	A	391	LEU	0	0.018	0.021	34.644	0.000	0.000	0.000	0.000	0.000	0.000
90	A	392	SER	0	-0.078	-0.042	31.569	0.000	0.000	0.000	0.000	0.000	0.000
91	A	393	GLN	0	-0.007	-0.041	30.397	0.002	0.002	0.000	0.000	0.000	0.000
92	A	394	ALA	0	0.012	0.014	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	395	ARG	1	0.826	0.915	29.622	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	396	ALA	0	-0.005	-0.004	26.148	0.003	0.003	0.000	0.000	0.000	0.000
95	A	397	GLN	0	-0.027	-0.019	25.866	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	398	GLU	-1	-0.750	-0.837	27.206	0.012	0.012	0.000	0.000	0.000	0.000
97	A	399	VAL	0	-0.036	-0.019	22.548	0.005	0.005	0.000	0.000	0.000	0.000
98	A	400	ALA	0	-0.004	-0.008	22.409	0.005	0.005	0.000	0.000	0.000	0.000
99	A	401	ASP	-1	-0.772	-0.851	23.077	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	402	LEU	0	0.015	0.013	25.067	0.005	0.005	0.000	0.000	0.000	0.000
101	A	403	LEU	0	0.001	-0.004	18.843	0.010	0.010	0.000	0.000	0.000	0.000
102	A	404	GLY	0	0.019	0.013	20.348	0.007	0.007	0.000	0.000	0.000	0.000
103	A	405	ALA	0	0.014	0.018	21.682	0.002	0.002	0.000	0.000	0.000	0.000
104	A	406	THR	0	-0.020	-0.010	20.287	0.008	0.008	0.000	0.000	0.000	0.000
105	A	407	THR	0	-0.084	-0.052	16.687	0.006	0.006	0.000	0.000	0.000	0.000
106	A	408	GLY	0	0.068	0.051	18.773	0.005	0.005	0.000	0.000	0.000	0.000
107	A	409	ASP	-1	-0.756	-0.846	15.902	0.006	0.006	0.000	0.000	0.000	0.000
108	A	410	ALA	0	0.033	0.008	19.193	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	411	GLY	0	0.029	0.020	21.495	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	412	ARG	1	0.760	0.891	11.958	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	413	PHE	0	0.020	0.012	16.937	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	414	THR	0	-0.036	-0.025	20.253	0.004	0.004	0.000	0.000	0.000	0.000
113	A	415	ALA	0	0.025	0.007	22.457	0.002	0.002	0.000	0.000	0.000	0.000
114	A	416	GLU	-1	-0.847	-0.889	25.234	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	417	GLY	0	0.004	0.006	27.625	0.003	0.003	0.000	0.000	0.000	0.000
116	A	418	ARG	1	0.819	0.908	24.656	0.061	0.061	0.000	0.000	0.000	0.000
117	A	419	SER	0	0.015	0.017	31.124	0.001	0.001	0.000	0.000	0.000	0.000
118	A	420	ASP	-1	-0.841	-0.886	33.014	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	421	THR	0	-0.006	-0.019	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	422	GLU	-1	-0.773	-0.877	27.572	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	423	PRO	0	-0.033	0.011	29.949	0.003	0.003	0.000	0.000	0.000	0.000
122	A	424	VAL	0	0.050	0.032	26.847	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	425	ALA	0	-0.008	0.027	30.175	0.003	0.003	0.000	0.000	0.000	0.000
124	A	426	THR	0	0.041	0.033	33.363	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	427	ASN	0	0.088	0.030	36.533	0.004	0.004	0.000	0.000	0.000	0.000
126	A	428	ALA	0	-0.051	-0.033	38.807	0.001	0.001	0.000	0.000	0.000	0.000
127	A	429	SER	0	0.008	-0.015	38.905	0.001	0.001	0.000	0.000	0.000	0.000
128	A	430	ALA	0	0.014	0.003	39.435	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	431	GLU	-1	-0.709	-0.778	35.045	0.012	0.012	0.000	0.000	0.000	0.000
130	A	432	GLY	0	0.022	0.021	35.060	0.001	0.001	0.000	0.000	0.000	0.000
131	A	433	ARG	1	0.827	0.883	34.572	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	434	ALA	0	-0.004	0.004	34.233	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	435	ARG	1	0.817	0.881	30.635	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	436	ASN	0	-0.002	-0.008	29.954	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	437	ARG	1	0.738	0.873	30.868	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	438	ARG	1	0.787	0.901	26.107	0.023	0.023	0.000	0.000	0.000	0.000
137	A	439	VAL	0	0.020	0.008	23.662	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	440	GLU	-1	-0.799	-0.868	21.554	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	441	ILE	0	0.012	0.002	17.173	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	442	THR	0	0.018	0.007	15.810	0.010	0.010	0.000	0.000	0.000	0.000
141	A	443	VAL	0	-0.036	-0.003	10.831	0.000	0.000	0.000	0.000	0.000	0.000
142	A	444	PHE	0	0.013	-0.008	12.059	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	445	ALA	0	0.023	-0.007	7.848	0.043	0.043	0.000	0.000	0.000	0.000
144	A	446	GLU	-1	-0.951	-0.970	5.546	0.023	0.023	0.000	0.000	0.000	0.000
145	A	447	NME	0	-0.004	0.007	6.378	0.155	0.155	0.000	0.000	0.000	0.000
146	A	1447	EDO	0	-0.030	-0.038	18.648	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	1448	PO4	-3	-2.170	-2.406	36.696	0.026	0.026	0.000	0.000	0.000	0.000
148	A	2002	HOH	0	0.018	0.006	4.837	0.303	0.303	0.000	0.000	0.000	0.000
149	A	2004	HOH	0	-0.005	0.006	3.765	0.549	0.691	0.006	-0.076	-0.072	0.000
150	A	2005	HOH	0	0.011	0.001	4.809	0.236	0.236	0.000	0.000	0.000	0.000
151	A	2006	HOH	0	-0.042	-0.048	9.698	0.021	0.021	0.000	0.000	0.000	0.000
152	A	2007	HOH	0	0.003	0.003	10.815	0.047	0.047	0.000	0.000	0.000	0.000
153	A	2008	HOH	0	-0.020	-0.020	16.036	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	2010	HOH	0	-0.022	-0.011	15.314	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	2011	HOH	0	-0.041	-0.033	16.533	0.015	0.015	0.000	0.000	0.000	0.000
156	A	2012	HOH	0	0.010	-0.007	17.738	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	2013	HOH	0	-0.011	-0.019	19.681	0.000	0.000	0.000	0.000	0.000	0.000
158	A	2014	HOH	0	-0.009	0.007	19.382	0.005	0.005	0.000	0.000	0.000	0.000
159	A	2015	HOH	0	-0.038	-0.030	19.836	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	2016	HOH	0	-0.053	-0.038	25.185	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	2017	HOH	0	-0.002	-0.001	24.030	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	2018	HOH	0	-0.045	-0.031	22.213	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	2019	HOH	0	-0.046	-0.039	23.397	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	2021	HOH	0	-0.038	-0.027	29.672	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	2023	HOH	0	-0.023	-0.013	28.123	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	2025	HOH	0	0.023	0.030	30.822	0.000	0.000	0.000	0.000	0.000	0.000
167	A	2026	HOH	0	-0.039	-0.031	25.859	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	2030	HOH	0	-0.014	-0.001	19.277	0.004	0.004	0.000	0.000	0.000	0.000
169	A	2031	HOH	0	0.014	0.012	19.328	0.001	0.001	0.000	0.000	0.000	0.000
170	A	2033	HOH	0	0.040	0.023	15.514	0.007	0.007	0.000	0.000	0.000	0.000
171	A	2034	HOH	0	-0.042	-0.039	19.603	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	2035	HOH	0	-0.024	-0.016	20.409	0.006	0.006	0.000	0.000	0.000	0.000
173	A	2036	HOH	0	-0.061	-0.041	18.621	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	2037	HOH	0	-0.032	-0.019	16.263	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	2038	HOH	0	-0.048	-0.029	13.321	0.007	0.007	0.000	0.000	0.000	0.000
176	A	2040	HOH	0	-0.016	-0.011	16.774	0.010	0.010	0.000	0.000	0.000	0.000
177	A	2041	HOH	0	-0.050	-0.031	17.185	0.014	0.014	0.000	0.000	0.000	0.000
178	A	2042	HOH	0	-0.010	-0.012	12.138	0.002	0.002	0.000	0.000	0.000	0.000
179	A	2044	HOH	0	-0.053	-0.043	23.429	0.001	0.001	0.000	0.000	0.000	0.000
180	A	2047	HOH	0	-0.007	-0.010	32.118	0.000	0.000	0.000	0.000	0.000	0.000
181	A	2048	HOH	0	0.011	0.005	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	2049	HOH	0	-0.022	-0.002	33.719	0.000	0.000	0.000	0.000	0.000	0.000
183	A	2050	HOH	0	-0.024	-0.027	34.539	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	2051	HOH	0	-0.012	0.002	36.231	0.000	0.000	0.000	0.000	0.000	0.000
185	A	2052	HOH	0	-0.021	-0.017	30.138	0.001	0.001	0.000	0.000	0.000	0.000
186	A	2053	HOH	0	-0.006	-0.014	34.594	0.001	0.001	0.000	0.000	0.000	0.000
187	A	2054	HOH	0	-0.041	-0.031	40.249	0.000	0.000	0.000	0.000	0.000	0.000
188	A	2055	HOH	0	0.022	0.008	38.232	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2056	HOH	0	0.041	0.040	42.619	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2057	HOH	0	0.015	0.008	36.870	0.000	0.000	0.000	0.000	0.000	0.000
191	A	2058	HOH	0	0.000	-0.013	40.431	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2060	HOH	0	-0.059	-0.045	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	2061	HOH	0	-0.003	-0.017	30.784	0.002	0.002	0.000	0.000	0.000	0.000
194	A	2062	HOH	0	0.042	0.027	36.646	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2063	HOH	0	-0.018	-0.032	35.465	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2064	HOH	0	-0.033	-0.023	30.956	0.002	0.002	0.000	0.000	0.000	0.000
197	A	2065	HOH	0	-0.009	-0.009	31.405	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2066	HOH	0	-0.038	-0.028	34.198	0.001	0.001	0.000	0.000	0.000	0.000
199	A	2067	HOH	0	-0.039	-0.026	37.043	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2068	HOH	0	-0.051	-0.034	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	2069	HOH	0	-0.017	-0.017	29.799	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	2070	HOH	0	-0.040	-0.033	28.784	0.002	0.002	0.000	0.000	0.000	0.000
203	A	2071	HOH	0	0.014	0.018	23.238	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	2072	HOH	0	-0.013	-0.010	14.265	0.004	0.004	0.000	0.000	0.000	0.000
205	A	2074	HOH	0	-0.033	-0.026	18.429	0.009	0.009	0.000	0.000	0.000	0.000
206	A	2075	HOH	0	-0.009	-0.008	20.823	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2076	HOH	0	0.008	0.007	11.381	0.041	0.041	0.000	0.000	0.000	0.000
208	A	2077	HOH	0	0.021	0.021	19.387	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2078	HOH	0	-0.010	0.010	20.810	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	2079	HOH	0	0.002	-0.021	23.002	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	2080	HOH	0	-0.024	-0.022	32.590	0.001	0.001	0.000	0.000	0.000	0.000
212	A	2081	HOH	0	0.001	-0.011	30.465	0.000	0.000	0.000	0.000	0.000	0.000
213	A	2082	HOH	0	-0.018	-0.006	34.172	0.001	0.001	0.000	0.000	0.000	0.000
214	A	2083	HOH	0	-0.004	-0.013	31.951	0.001	0.001	0.000	0.000	0.000	0.000
215	A	2084	HOH	0	0.018	0.013	39.203	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2085	HOH	0	-0.065	-0.049	38.890	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2087	HOH	0	0.035	0.034	44.255	0.000	0.000	0.000	0.000	0.000	0.000
218	A	2088	HOH	0	-0.030	-0.020	44.583	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2089	HOH	0	-0.015	-0.001	45.336	0.000	0.000	0.000	0.000	0.000	0.000
220	A	2090	HOH	0	0.010	0.005	38.740	0.000	0.000	0.000	0.000	0.000	0.000
221	A	2092	HOH	0	-0.017	-0.009	45.690	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2093	HOH	0	-0.024	-0.018	46.786	0.000	0.000	0.000	0.000	0.000	0.000
223	A	2094	HOH	0	0.044	0.068	41.635	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	2095	HOH	0	-0.031	-0.015	44.974	0.000	0.000	0.000	0.000	0.000	0.000
225	A	2096	HOH	0	0.003	0.002	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	2097	HOH	0	-0.165	-0.151	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	2099	HOH	0	-0.007	-0.011	34.087	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2100	HOH	0	-0.038	-0.022	45.409	0.001	0.001	0.000	0.000	0.000	0.000
229	A	2102	HOH	0	-0.017	-0.012	44.013	0.000	0.000	0.000	0.000	0.000	0.000
230	A	2103	HOH	0	0.016	0.007	39.012	0.000	0.000	0.000	0.000	0.000	0.000
231	A	2105	HOH	0	0.031	0.006	35.889	0.000	0.000	0.000	0.000	0.000	0.000
232	A	2107	HOH	0	0.032	0.038	30.538	0.002	0.002	0.000	0.000	0.000	0.000
233	A	2108	HOH	0	-0.029	-0.030	31.490	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	2109	HOH	0	0.014	0.010	26.240	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	2110	HOH	0	-0.004	-0.010	29.142	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	2111	HOH	0	-0.007	-0.003	24.385	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	2112	HOH	0	-0.032	-0.025	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	2113	HOH	0	-0.042	-0.026	30.226	0.001	0.001	0.000	0.000	0.000	0.000
239	A	2115	HOH	0	-0.030	-0.022	25.572	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	2117	HOH	0	-0.046	-0.026	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	2118	HOH	0	-0.031	-0.023	25.897	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	2119	HOH	0	-0.001	0.001	25.064	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2120	HOH	0	-0.006	-0.013	22.653	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	2121	HOH	0	-0.036	-0.024	24.714	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	2122	HOH	0	-0.044	-0.020	22.362	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	2124	HOH	0	-0.051	-0.045	15.711	0.011	0.011	0.000	0.000	0.000	0.000
247	A	2125	HOH	0	-0.084	-0.055	18.358	0.005	0.005	0.000	0.000	0.000	0.000
248	A	2127	HOH	0	0.003	0.003	20.859	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	2128	HOH	0	-0.044	-0.024	22.787	0.001	0.001	0.000	0.000	0.000	0.000
250	A	2129	HOH	0	0.016	0.005	21.161	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	2130	HOH	0	-0.034	-0.030	15.176	0.005	0.005	0.000	0.000	0.000	0.000
252	A	2131	HOH	0	-0.033	-0.016	17.823	0.005	0.005	0.000	0.000	0.000	0.000
253	A	2132	HOH	0	-0.008	0.003	14.568	0.016	0.016	0.000	0.000	0.000	0.000
254	A	2134	HOH	0	-0.021	-0.015	23.178	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	2136	HOH	0	-0.038	-0.027	21.768	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	2140	HOH	0	0.007	-0.013	28.574	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2142	HOH	0	-0.054	-0.046	28.155	0.000	0.000	0.000	0.000	0.000	0.000
258	A	2146	HOH	0	0.039	0.021	33.713	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2147	HOH	0	-0.066	-0.039	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	2149	HOH	0	0.015	0.006	38.279	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2153	HOH	0	-0.029	-0.019	36.379	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2154	HOH	0	-0.032	-0.024	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	2155	HOH	0	-0.058	-0.042	40.375	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2156	HOH	0	-0.047	-0.032	30.375	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2157	HOH	0	-0.031	-0.022	30.864	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2158	HOH	0	-0.004	-0.012	30.993	0.002	0.002	0.000	0.000	0.000	0.000
267	A	2159	HOH	0	-0.034	-0.031	28.598	0.002	0.002	0.000	0.000	0.000	0.000
268	A	2164	HOH	0	-0.017	-0.024	37.499	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	2166	HOH	0	0.035	0.019	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	2167	HOH	0	-0.025	-0.024	38.327	0.000	0.000	0.000	0.000	0.000	0.000
271	A	2168	HOH	0	-0.047	-0.042	33.591	0.001	0.001	0.000	0.000	0.000	0.000
272	A	2171	HOH	0	0.046	0.038	40.395	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2172	HOH	0	0.048	0.030	43.086	0.000	0.000	0.000	0.000	0.000	0.000
274	A	2173	HOH	0	-0.034	-0.024	27.157	0.002	0.002	0.000	0.000	0.000	0.000
275	A	2177	HOH	0	0.037	0.031	22.036	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	2181	HOH	0	-0.048	-0.020	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:303:ACE)